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 1md3_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVADQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.092 177.300 -0.347 0.000 1.155 2 P CA 0.000 62.913 63.100 -0.311 0.000 0.800 2 P CB 0.000 31.398 31.700 -0.504 0.000 0.726 3 Y N 0.924 121.194 120.300 -0.050 0.000 2.429 3 Y HA 0.694 5.247 4.550 0.005 0.000 0.342 3 Y C 0.208 176.000 175.900 -0.181 0.000 1.004 3 Y CA -0.410 57.564 58.100 -0.210 0.000 1.075 3 Y CB 2.199 40.617 38.460 -0.071 0.000 1.214 3 Y HN -0.273 nan 8.280 nan 0.000 0.455 4 T N 2.513 116.912 114.554 -0.260 0.000 2.881 4 T HA 0.546 4.899 4.350 0.005 0.000 0.290 4 T C -1.164 173.439 174.700 -0.161 0.000 1.000 4 T CA -0.658 61.376 62.100 -0.111 0.000 0.978 4 T CB 1.358 70.165 68.868 -0.101 0.000 0.997 4 T HN 0.291 nan 8.240 nan 0.000 0.443 5 V N 3.722 123.706 119.914 0.116 0.000 2.384 5 V HA 0.457 4.580 4.120 0.005 0.000 0.287 5 V C -0.283 175.899 176.094 0.146 0.000 1.020 5 V CA -0.709 61.701 62.300 0.184 0.000 0.850 5 V CB 1.673 33.647 31.823 0.252 0.000 0.987 5 V HN 0.729 nan 8.190 nan 0.000 0.436 6 V N 6.389 126.365 119.914 0.103 0.000 2.328 6 V HA 0.570 4.694 4.120 0.005 0.000 0.278 6 V C -0.761 175.394 176.094 0.103 0.000 1.021 6 V CA -0.447 61.900 62.300 0.078 0.000 0.838 6 V CB 0.908 32.758 31.823 0.043 0.000 0.999 6 V HN 0.773 nan 8.190 nan 0.000 0.447 7 Y N 4.342 124.559 120.300 -0.139 0.000 2.689 7 Y HA 0.638 5.191 4.550 0.005 0.000 0.333 7 Y C -0.760 174.963 175.900 -0.296 0.000 1.208 7 Y CA -2.003 55.936 58.100 -0.268 0.000 1.055 7 Y CB 1.534 39.953 38.460 -0.067 0.000 1.304 7 Y HN 0.465 nan 8.280 nan 0.000 0.455 8 F N 4.002 123.537 119.950 -0.691 0.000 2.440 8 F HA 0.326 4.856 4.527 0.005 0.000 0.323 8 F C -1.622 173.975 175.800 -0.338 0.000 1.192 8 F CA -1.886 55.788 58.000 -0.544 0.000 1.252 8 F CB 0.069 38.638 39.000 -0.719 0.000 1.214 8 F HN 0.189 nan 8.300 nan 0.000 0.578 9 P HA 0.126 nan 4.420 nan 0.000 0.226 9 P C -0.953 176.371 177.300 0.040 0.000 1.783 9 P CA 0.310 63.441 63.100 0.052 0.000 0.980 9 P CB -0.182 31.547 31.700 0.047 0.000 1.967 10 V N -1.145 118.809 119.914 0.067 0.000 3.159 10 V HA 0.472 4.595 4.120 0.005 0.000 0.308 10 V C 1.264 177.520 176.094 0.270 0.000 1.190 10 V CA -1.183 61.178 62.300 0.102 0.000 1.037 10 V CB 2.437 34.294 31.823 0.056 0.000 1.060 10 V HN -0.047 nan 8.190 nan 0.000 0.437 11 R N 1.434 122.044 120.500 0.184 0.000 2.056 11 R HA 0.260 4.603 4.340 0.005 0.000 0.227 11 R C 1.777 178.259 176.300 0.303 0.000 1.149 11 R CA 1.426 57.641 56.100 0.193 0.000 0.937 11 R CB -0.863 29.458 30.300 0.035 0.000 0.835 11 R HN 1.419 nan 8.270 nan 0.000 0.430 12 G N 1.289 110.257 108.800 0.280 0.000 2.684 12 G HA2 -0.415 3.549 3.960 0.005 0.000 0.342 12 G HA3 -0.415 3.549 3.960 0.005 0.000 0.342 12 G C 0.570 175.585 174.900 0.191 0.000 1.316 12 G CA 1.005 46.297 45.100 0.320 0.000 0.994 12 G HN 0.412 nan 8.290 nan 0.000 0.541 13 R N -0.733 119.855 120.500 0.147 0.000 2.328 13 R HA 0.212 4.555 4.340 0.005 0.000 0.200 13 R C 1.713 177.855 176.300 -0.263 0.000 0.983 13 R CA 0.667 56.737 56.100 -0.050 0.000 1.062 13 R CB -0.333 29.956 30.300 -0.017 0.000 0.956 13 R HN 0.378 nan 8.270 nan 0.000 0.479 14 C N -1.008 118.082 119.300 -0.350 0.000 3.228 14 C HA 0.307 4.770 4.460 0.005 0.000 0.290 14 C C 2.356 177.285 174.990 -0.102 0.000 1.301 14 C CA -0.258 58.551 59.018 -0.349 0.000 1.703 14 C CB 0.160 27.591 27.740 -0.515 0.000 2.141 14 C HN 0.538 nan 8.230 nan 0.000 0.656 15 A N 1.225 124.062 122.820 0.028 0.000 1.877 15 A HA 0.024 4.347 4.320 0.005 0.000 0.216 15 A C 2.346 179.984 177.584 0.091 0.000 1.186 15 A CA 2.127 54.264 52.037 0.166 0.000 0.620 15 A CB -0.792 18.341 19.000 0.222 0.000 0.822 15 A HN 0.540 nan 8.150 nan 0.000 0.443 16 A N 0.283 123.110 122.820 0.013 0.000 1.877 16 A HA -0.001 4.323 4.320 0.005 0.000 0.216 16 A C 2.145 179.629 177.584 -0.167 0.000 1.186 16 A CA 1.745 53.774 52.037 -0.013 0.000 0.620 16 A CB -0.841 18.165 19.000 0.010 0.000 0.822 16 A HN 1.086 nan 8.150 nan 0.000 0.443 17 L N -1.829 119.239 121.223 -0.259 0.000 2.141 17 L HA 0.010 4.353 4.340 0.005 0.000 0.209 17 L C 2.139 178.651 176.870 -0.596 0.000 1.094 17 L CA 1.953 56.526 54.840 -0.445 0.000 0.763 17 L CB -0.629 41.128 42.059 -0.504 0.000 0.908 17 L HN 0.179 nan 8.230 nan 0.000 0.437 18 R N -0.310 119.899 120.500 -0.486 0.000 2.075 18 R HA 0.043 4.386 4.340 0.005 0.000 0.232 18 R C 2.305 178.091 176.300 -0.856 0.000 1.126 18 R CA 1.873 57.567 56.100 -0.676 0.000 0.963 18 R CB -0.458 29.785 30.300 -0.095 0.000 0.858 18 R HN 0.404 nan 8.270 nan 0.000 0.435 19 M N 0.478 119.761 119.600 -0.528 0.000 2.117 19 M HA -0.188 4.296 4.480 0.005 0.000 0.262 19 M C 2.385 178.268 176.300 -0.697 0.000 1.065 19 M CA 1.540 56.564 55.300 -0.460 0.000 1.114 19 M CB -0.351 32.229 32.600 -0.034 0.000 1.361 19 M HN 0.241 nan 8.290 nan 0.000 0.408 20 L N 0.640 121.268 121.223 -0.993 0.000 1.994 20 L HA -0.237 4.106 4.340 0.005 0.000 0.208 20 L C 2.254 178.618 176.870 -0.843 0.000 1.071 20 L CA 1.464 55.412 54.840 -1.487 0.000 0.745 20 L CB -0.221 41.176 42.059 -1.104 0.000 0.892 20 L HN 0.261 nan 8.230 nan 0.000 0.431 21 L N -0.239 120.517 121.223 -0.778 0.000 2.017 21 L HA -0.209 4.135 4.340 0.005 0.000 0.208 21 L C 2.860 179.535 176.870 -0.326 0.000 1.073 21 L CA 1.251 55.722 54.840 -0.615 0.000 0.745 21 L CB -0.855 40.578 42.059 -1.044 0.000 0.894 21 L HN 0.383 nan 8.230 nan 0.000 0.432 22 A N -0.168 122.415 122.820 -0.396 0.000 1.877 22 A HA -0.292 4.031 4.320 0.005 0.000 0.216 22 A C 1.984 179.518 177.584 -0.083 0.000 1.186 22 A CA 2.173 54.138 52.037 -0.120 0.000 0.620 22 A CB -0.696 18.060 19.000 -0.406 0.000 0.822 22 A HN 0.429 nan 8.150 nan 0.000 0.443 23 D N -1.036 119.266 120.400 -0.162 0.000 2.178 23 D HA -0.111 4.532 4.640 0.005 0.000 0.201 23 D C 1.739 178.033 176.300 -0.010 0.000 0.980 23 D CA 0.995 54.981 54.000 -0.023 0.000 0.842 23 D CB -0.008 40.859 40.800 0.111 0.000 0.948 23 D HN 0.309 nan 8.370 nan 0.000 0.472 24 Q N -0.532 119.218 119.800 -0.082 0.000 2.365 24 Q HA 0.196 4.539 4.340 0.005 0.000 0.203 24 Q C 1.167 177.172 176.000 0.008 0.000 0.929 24 Q CA 0.631 56.412 55.803 -0.037 0.000 0.948 24 Q CB 0.474 29.159 28.738 -0.089 0.000 1.043 24 Q HN 0.380 nan 8.270 nan 0.000 0.505 25 G N 1.565 110.382 108.800 0.028 0.000 2.249 25 G HA2 -0.241 3.722 3.960 0.005 0.000 0.273 25 G HA3 -0.241 3.722 3.960 0.005 0.000 0.273 25 G C 0.073 175.036 174.900 0.105 0.000 1.036 25 G CA 0.183 45.324 45.100 0.068 0.000 0.824 25 G HN 0.197 nan 8.290 nan 0.000 0.504 26 Q N -0.024 119.863 119.800 0.144 0.000 2.221 26 Q HA 0.647 4.990 4.340 0.005 0.000 0.242 26 Q C 0.579 176.803 176.000 0.374 0.000 0.940 26 Q CA 0.249 56.196 55.803 0.239 0.000 0.896 26 Q CB 1.747 30.644 28.738 0.265 0.000 1.226 26 Q HN 0.806 nan 8.270 nan 0.000 0.463 27 S N 0.001 115.918 115.700 0.361 0.000 2.532 27 S HA 0.824 5.297 4.470 0.005 0.000 0.301 27 S C -1.049 173.861 174.600 0.517 0.000 1.083 27 S CA -0.735 57.664 58.200 0.333 0.000 1.025 27 S CB 1.158 64.422 63.200 0.108 0.000 1.056 27 S HN 0.660 nan 8.310 nan 0.000 0.494 28 W N 0.773 122.133 121.300 0.100 0.000 3.025 28 W HA 0.792 5.455 4.660 0.005 0.000 0.343 28 W C -1.473 175.080 176.519 0.057 0.000 1.246 28 W CA -1.032 56.379 57.345 0.111 0.000 1.178 28 W CB 0.873 30.422 29.460 0.149 0.000 1.463 28 W HN 0.723 nan 8.180 nan 0.000 0.578 29 K N 1.604 122.144 120.400 0.234 0.000 2.206 29 K HA 0.336 4.659 4.320 0.005 0.000 0.264 29 K C -0.733 175.983 176.600 0.194 0.000 0.967 29 K CA -0.216 56.117 56.287 0.076 0.000 0.844 29 K CB 1.353 33.881 32.500 0.047 0.000 1.099 29 K HN 0.399 nan 8.250 nan 0.000 0.441 30 E N 3.025 123.288 120.200 0.104 0.000 2.115 30 E HA 0.112 4.465 4.350 0.005 0.000 0.282 30 E C -0.980 175.684 176.600 0.108 0.000 0.987 30 E CA -0.424 56.084 56.400 0.180 0.000 0.797 30 E CB 1.574 31.369 29.700 0.159 0.000 1.086 30 E HN 0.505 nan 8.360 nan 0.000 0.397 31 E N 2.385 122.651 120.200 0.110 0.000 2.063 31 E HA 0.214 4.568 4.350 0.005 0.000 0.265 31 E C -1.071 175.572 176.600 0.071 0.000 0.919 31 E CA -0.537 55.905 56.400 0.070 0.000 0.756 31 E CB 0.838 30.570 29.700 0.053 0.000 1.120 31 E HN 0.105 nan 8.360 nan 0.000 0.414 32 V N 4.805 124.757 119.914 0.064 0.000 2.488 32 V HA 0.222 4.345 4.120 0.005 0.000 0.277 32 V C -0.111 176.005 176.094 0.036 0.000 1.046 32 V CA -0.613 61.719 62.300 0.054 0.000 0.986 32 V CB 1.353 33.213 31.823 0.061 0.000 0.989 32 V HN 0.432 nan 8.190 nan 0.000 0.475 33 V N 4.845 124.754 119.914 -0.007 0.000 2.357 33 V HA 0.351 4.474 4.120 0.005 0.000 0.284 33 V C 0.545 176.718 176.094 0.133 0.000 1.018 33 V CA -0.536 61.777 62.300 0.022 0.000 0.841 33 V CB 1.802 33.552 31.823 -0.122 0.000 0.991 33 V HN 1.047 nan 8.190 nan 0.000 0.437 34 T N 1.653 116.305 114.554 0.163 0.000 2.899 34 T HA 0.245 4.599 4.350 0.005 0.000 0.295 34 T C 1.246 176.103 174.700 0.262 0.000 1.033 34 T CA -0.104 62.102 62.100 0.176 0.000 1.084 34 T CB 1.749 70.687 68.868 0.116 0.000 0.979 34 T HN 0.274 nan 8.240 nan 0.000 0.532 35 V N 1.584 121.609 119.914 0.184 0.000 2.469 35 V HA -0.158 3.965 4.120 0.005 0.000 0.251 35 V C 2.353 178.574 176.094 0.211 0.000 1.064 35 V CA 2.241 64.642 62.300 0.168 0.000 1.066 35 V CB -0.924 30.909 31.823 0.016 0.000 0.667 35 V HN 0.977 nan 8.190 nan 0.000 0.461 36 E N -0.213 120.075 120.200 0.146 0.000 2.051 36 E HA -0.162 4.192 4.350 0.005 0.000 0.192 36 E C 2.241 178.926 176.600 0.142 0.000 0.991 36 E CA 1.958 58.428 56.400 0.117 0.000 0.799 36 E CB -0.654 29.092 29.700 0.077 0.000 0.748 36 E HN 0.604 nan 8.360 nan 0.000 0.449 37 T N 0.369 115.027 114.554 0.173 0.000 2.788 37 T HA -0.174 4.179 4.350 0.005 0.000 0.268 37 T C 1.264 176.109 174.700 0.242 0.000 1.044 37 T CA 0.981 63.184 62.100 0.173 0.000 1.139 37 T CB -0.349 68.623 68.868 0.173 0.000 0.867 37 T HN 0.386 nan 8.240 nan 0.000 0.454 38 W N 1.882 123.257 121.300 0.125 0.000 2.355 38 W HA -0.139 4.523 4.660 0.003 0.000 0.309 38 W C 1.963 178.540 176.519 0.095 0.000 1.206 38 W CA 1.022 58.463 57.345 0.160 0.000 1.284 38 W CB -0.175 29.476 29.460 0.318 0.000 1.145 38 W HN 0.342 nan 8.180 nan 0.000 0.502 39 Q N -0.027 119.877 119.800 0.174 0.000 2.364 39 Q HA -0.227 4.116 4.340 0.005 0.000 0.209 39 Q C 2.010 177.984 176.000 -0.044 0.000 0.977 39 Q CA 1.111 56.931 55.803 0.028 0.000 0.885 39 Q CB -0.339 28.442 28.738 0.073 0.000 0.941 39 Q HN 0.300 nan 8.270 nan 0.000 0.464 40 E N -0.120 120.064 120.200 -0.027 0.000 2.150 40 E HA -0.168 4.185 4.350 0.005 0.000 0.193 40 E C 1.359 177.896 176.600 -0.104 0.000 0.985 40 E CA 1.306 57.680 56.400 -0.043 0.000 0.814 40 E CB 0.093 29.787 29.700 -0.009 0.000 0.752 40 E HN 0.457 nan 8.360 nan 0.000 0.466 41 G N 0.088 108.766 108.800 -0.203 0.000 2.317 41 G HA2 -0.401 3.562 3.960 0.005 0.000 0.227 41 G HA3 -0.401 3.562 3.960 0.005 0.000 0.227 41 G C 1.352 176.109 174.900 -0.240 0.000 1.042 41 G CA 1.270 46.211 45.100 -0.264 0.000 0.623 41 G HN 0.502 nan 8.290 nan 0.000 0.509 42 S N 0.718 116.329 115.700 -0.148 0.000 2.356 42 S HA 0.106 4.579 4.470 0.005 0.000 0.223 42 S C 2.280 176.817 174.600 -0.106 0.000 1.032 42 S CA 1.510 59.647 58.200 -0.105 0.000 1.005 42 S CB -0.373 62.795 63.200 -0.054 0.000 0.867 42 S HN 0.729 nan 8.310 nan 0.000 0.449 43 L N 1.577 122.744 121.223 -0.092 0.000 1.989 43 L HA -0.163 4.181 4.340 0.005 0.000 0.211 43 L C 2.901 179.718 176.870 -0.089 0.000 1.071 43 L CA 2.211 57.043 54.840 -0.013 0.000 0.749 43 L CB -0.594 41.536 42.059 0.118 0.000 0.890 43 L HN 0.450 nan 8.230 nan 0.000 0.431 44 K N -0.153 119.978 120.400 -0.449 0.000 2.044 44 K HA -0.246 4.077 4.320 0.005 0.000 0.210 44 K C 1.883 178.344 176.600 -0.232 0.000 1.049 44 K CA 1.785 57.700 56.287 -0.620 0.000 0.927 44 K CB -0.158 31.598 32.500 -1.239 0.000 0.713 44 K HN 0.439 nan 8.250 nan 0.000 0.443 45 A N 0.733 123.425 122.820 -0.213 0.000 2.019 45 A HA -0.122 4.201 4.320 0.005 0.000 0.219 45 A C 1.977 179.506 177.584 -0.092 0.000 1.164 45 A CA 2.025 53.984 52.037 -0.129 0.000 0.644 45 A CB -0.469 18.464 19.000 -0.113 0.000 0.805 45 A HN 0.571 nan 8.150 nan 0.000 0.449 46 S N -1.983 113.677 115.700 -0.067 0.000 2.558 46 S HA 0.071 4.544 4.470 0.005 0.000 0.217 46 S C 0.556 175.131 174.600 -0.042 0.000 0.975 46 S CA 0.036 58.217 58.200 -0.032 0.000 0.912 46 S CB -1.000 62.208 63.200 0.013 0.000 0.776 46 S HN 0.410 nan 8.310 nan 0.000 0.526 47 C N 2.414 121.672 119.300 -0.070 0.000 2.527 47 C HA 0.395 4.859 4.460 0.005 0.000 0.396 47 C C 1.863 176.533 174.990 -0.534 0.000 1.289 47 C CA -0.744 58.116 59.018 -0.264 0.000 2.047 47 C CB 0.218 27.978 27.740 0.034 0.000 2.568 47 C HN 0.651 nan 8.230 nan 0.000 0.573 48 L N 3.498 124.048 121.223 -1.122 0.000 2.021 48 L HA -0.177 4.166 4.340 0.005 0.000 0.215 48 L C 1.139 177.613 176.870 -0.660 0.000 1.074 48 L CA 2.345 56.668 54.840 -0.861 0.000 0.760 48 L CB -0.508 40.920 42.059 -1.051 0.000 0.889 48 L HN 0.798 nan 8.230 nan 0.000 0.433 49 Y N -0.352 119.783 120.300 -0.274 0.000 2.720 49 Y HA 0.489 5.040 4.550 0.003 0.000 0.277 49 Y C 1.533 177.422 175.900 -0.018 0.000 1.144 49 Y CA -0.374 57.670 58.100 -0.092 0.000 1.221 49 Y CB -0.170 38.271 38.460 -0.032 0.000 1.163 49 Y HN 0.226 nan 8.280 nan 0.000 0.537 50 G N 0.671 109.504 108.800 0.056 0.000 2.258 50 G HA2 -0.270 3.693 3.960 0.005 0.000 0.274 50 G HA3 -0.270 3.693 3.960 0.005 0.000 0.274 50 G C 0.014 175.148 174.900 0.390 0.000 1.021 50 G CA 0.448 45.636 45.100 0.147 0.000 0.798 50 G HN 0.441 nan 8.290 nan 0.000 0.507 51 Q N -1.712 118.316 119.800 0.379 0.000 2.553 51 Q HA 0.772 5.115 4.340 0.005 0.000 0.293 51 Q C -0.277 175.927 176.000 0.339 0.000 1.038 51 Q CA -1.008 55.044 55.803 0.415 0.000 0.777 51 Q CB 1.876 30.788 28.738 0.289 0.000 1.487 51 Q HN 0.224 nan 8.270 nan 0.000 0.426 52 L N 1.338 122.662 121.223 0.169 0.000 2.303 52 L HA 0.631 4.974 4.340 0.005 0.000 0.266 52 L C -2.159 174.861 176.870 0.249 0.000 1.011 52 L CA -2.088 52.834 54.840 0.136 0.000 0.818 52 L CB 1.532 43.437 42.059 -0.256 0.000 1.326 52 L HN 0.457 nan 8.230 nan 0.000 0.435 53 P HA 0.108 nan 4.420 nan 0.000 0.272 53 P C -1.474 175.896 177.300 0.117 0.000 1.223 53 P CA -0.333 62.819 63.100 0.086 0.000 0.784 53 P CB 1.277 32.865 31.700 -0.187 0.000 0.923 54 K N 1.693 122.134 120.400 0.068 0.000 2.259 54 K HA 0.520 4.843 4.320 0.005 0.000 0.252 54 K C -1.811 174.773 176.600 -0.026 0.000 0.936 54 K CA -0.709 55.518 56.287 -0.099 0.000 0.810 54 K CB 1.095 33.581 32.500 -0.023 0.000 1.143 54 K HN 0.356 nan 8.250 nan 0.000 0.427 55 F N 2.214 121.987 119.950 -0.296 0.000 2.565 55 F HA 0.363 4.893 4.527 0.005 0.000 0.313 55 F C -1.259 174.443 175.800 -0.163 0.000 1.091 55 F CA -0.393 57.494 58.000 -0.188 0.000 0.915 55 F CB 2.270 41.153 39.000 -0.196 0.000 1.208 55 F HN 0.508 nan 8.300 nan 0.000 0.453 56 Q N 3.566 122.983 119.800 -0.638 0.000 2.340 56 Q HA 0.310 4.653 4.340 0.005 0.000 0.268 56 Q C -1.821 173.900 176.000 -0.466 0.000 1.031 56 Q CA -0.879 54.684 55.803 -0.399 0.000 0.804 56 Q CB 2.298 30.888 28.738 -0.246 0.000 1.286 56 Q HN 0.477 nan 8.270 nan 0.000 0.448 57 D N 2.220 122.532 120.400 -0.147 0.000 2.408 57 D HA 0.390 5.033 4.640 0.005 0.000 0.261 57 D C 0.522 176.816 176.300 -0.010 0.000 1.190 57 D CA 0.557 54.595 54.000 0.064 0.000 0.910 57 D CB 0.508 41.540 40.800 0.385 0.000 1.097 57 D HN 0.720 nan 8.370 nan 0.000 0.522 58 G N 4.505 113.258 108.800 -0.079 0.000 2.556 58 G HA2 -0.314 3.650 3.960 0.005 0.000 0.283 58 G HA3 -0.314 3.650 3.960 0.005 0.000 0.283 58 G C 0.578 175.445 174.900 -0.056 0.000 1.177 58 G CA 0.470 45.531 45.100 -0.065 0.000 0.978 58 G HN 0.579 nan 8.290 nan 0.000 0.554 59 D N 0.337 120.715 120.400 -0.036 0.000 2.325 59 D HA 0.323 4.967 4.640 0.005 0.000 0.225 59 D C 0.957 177.237 176.300 -0.034 0.000 1.096 59 D CA 0.059 54.038 54.000 -0.034 0.000 0.844 59 D CB 0.135 40.921 40.800 -0.023 0.000 0.925 59 D HN 0.572 nan 8.370 nan 0.000 0.513 60 L N 1.170 122.372 121.223 -0.036 0.000 2.281 60 L HA 0.397 4.740 4.340 0.005 0.000 0.285 60 L C -0.682 176.143 176.870 -0.076 0.000 1.074 60 L CA 0.165 54.976 54.840 -0.048 0.000 0.817 60 L CB 1.376 43.403 42.059 -0.053 0.000 1.168 60 L HN -0.194 nan 8.230 nan 0.000 0.434 61 T N 6.371 120.877 114.554 -0.081 0.000 2.771 61 T HA 0.636 4.989 4.350 0.005 0.000 0.281 61 T C -0.705 173.893 174.700 -0.170 0.000 0.982 61 T CA -0.349 61.669 62.100 -0.137 0.000 0.978 61 T CB 0.955 69.757 68.868 -0.110 0.000 0.930 61 T HN 0.267 nan 8.240 nan 0.000 0.447 62 L N 3.247 124.333 121.223 -0.229 0.000 2.341 62 L HA 0.658 5.001 4.340 0.005 0.000 0.267 62 L C -0.925 175.703 176.870 -0.402 0.000 1.009 62 L CA -1.073 53.652 54.840 -0.191 0.000 0.819 62 L CB 1.399 43.404 42.059 -0.090 0.000 1.323 62 L HN 0.622 nan 8.230 nan 0.000 0.425 63 Y N 0.476 120.819 120.300 0.072 0.000 2.633 63 Y HA 0.670 5.225 4.550 0.008 0.000 0.339 63 Y C -0.487 175.474 175.900 0.102 0.000 1.045 63 Y CA -0.813 57.354 58.100 0.111 0.000 1.098 63 Y CB 1.439 39.998 38.460 0.165 0.000 1.296 63 Y HN 0.457 nan 8.280 nan 0.000 0.494 64 Q N 0.154 120.102 119.800 0.246 0.000 2.344 64 Q HA -0.128 4.215 4.340 0.005 0.000 0.269 64 Q C 0.864 176.855 176.000 -0.015 0.000 1.142 64 Q CA 0.547 56.417 55.803 0.111 0.000 0.604 64 Q CB -0.967 27.838 28.738 0.112 0.000 0.724 64 Q HN 1.000 nan 8.270 nan 0.000 0.319 65 S N 1.249 116.921 115.700 -0.047 0.000 2.374 65 S HA -0.218 4.255 4.470 0.005 0.000 0.227 65 S C 1.161 175.663 174.600 -0.162 0.000 1.037 65 S CA 1.630 59.750 58.200 -0.134 0.000 1.024 65 S CB 0.015 63.147 63.200 -0.114 0.000 0.861 65 S HN 0.640 nan 8.310 nan 0.000 0.456 66 N N 1.045 119.681 118.700 -0.106 0.000 2.331 66 N HA -0.002 4.742 4.740 0.005 0.000 0.180 66 N C 1.668 177.061 175.510 -0.194 0.000 1.019 66 N CA 1.465 54.438 53.050 -0.130 0.000 0.881 66 N CB -0.774 37.685 38.487 -0.046 0.000 0.972 66 N HN 0.509 nan 8.380 nan 0.000 0.435 67 T N 1.793 116.268 114.554 -0.132 0.000 2.777 67 T HA 0.062 4.415 4.350 0.005 0.000 0.266 67 T C 2.120 176.698 174.700 -0.203 0.000 1.040 67 T CA 0.534 62.563 62.100 -0.119 0.000 1.141 67 T CB -0.010 68.840 68.868 -0.031 0.000 0.868 67 T HN 0.153 nan 8.240 nan 0.000 0.444 68 I N 0.732 121.135 120.570 -0.280 0.000 2.226 68 I HA -0.139 4.034 4.170 0.005 0.000 0.245 68 I C 2.247 178.060 176.117 -0.507 0.000 1.100 68 I CA 1.160 62.178 61.300 -0.470 0.000 1.374 68 I CB -0.405 37.192 38.000 -0.671 0.000 1.057 68 I HN 0.197 nan 8.210 nan 0.000 0.413 69 L N 0.172 121.102 121.223 -0.487 0.000 2.046 69 L HA -0.205 4.138 4.340 0.005 0.000 0.208 69 L C 2.799 179.129 176.870 -0.900 0.000 1.077 69 L CA 1.501 55.996 54.840 -0.575 0.000 0.747 69 L CB -0.535 41.262 42.059 -0.437 0.000 0.896 69 L HN 0.174 nan 8.230 nan 0.000 0.432 70 R N -1.314 118.628 120.500 -0.929 0.000 2.092 70 R HA -0.189 4.154 4.340 0.005 0.000 0.231 70 R C 2.287 178.403 176.300 -0.308 0.000 1.119 70 R CA 1.325 56.894 56.100 -0.886 0.000 0.970 70 R CB -0.445 29.596 30.300 -0.432 0.000 0.864 70 R HN 0.393 nan 8.270 nan 0.000 0.440 71 H N 0.653 119.546 119.070 -0.296 0.000 2.293 71 H HA -0.081 4.479 4.556 0.006 0.000 0.300 71 H C 1.708 176.948 175.328 -0.147 0.000 1.082 71 H CA 1.403 57.358 56.048 -0.155 0.000 1.308 71 H CB -0.045 29.631 29.762 -0.143 0.000 1.375 71 H HN -0.028 nan 8.280 nan 0.000 0.495 72 L N 0.386 121.389 121.223 -0.367 0.000 2.083 72 L HA -0.014 4.329 4.340 0.005 0.000 0.209 72 L C 2.742 179.472 176.870 -0.233 0.000 1.083 72 L CA 1.837 56.453 54.840 -0.373 0.000 0.752 72 L CB -1.462 40.336 42.059 -0.435 0.000 0.899 72 L HN 0.590 nan 8.230 nan 0.000 0.433 73 G N -1.300 107.377 108.800 -0.205 0.000 2.418 73 G HA2 -0.254 3.709 3.960 0.005 0.000 0.217 73 G HA3 -0.254 3.709 3.960 0.005 0.000 0.217 73 G C 1.940 176.935 174.900 0.159 0.000 1.158 73 G CA 0.494 45.612 45.100 0.030 0.000 0.771 73 G HN 0.278 nan 8.290 nan 0.000 0.545 74 R N -0.137 120.443 120.500 0.134 0.000 2.062 74 R HA -0.045 4.298 4.340 0.005 0.000 0.229 74 R C 3.103 179.397 176.300 -0.010 0.000 1.128 74 R CA 1.769 57.936 56.100 0.112 0.000 0.960 74 R CB -0.503 29.836 30.300 0.065 0.000 0.855 74 R HN 0.527 nan 8.270 nan 0.000 0.432 75 T N -1.288 113.187 114.554 -0.131 0.000 2.951 75 T HA -0.032 4.321 4.350 0.005 0.000 0.268 75 T C 1.468 176.141 174.700 -0.046 0.000 1.073 75 T CA 0.713 62.746 62.100 -0.113 0.000 1.134 75 T CB 0.078 68.820 68.868 -0.210 0.000 0.884 75 T HN -0.016 nan 8.240 nan 0.000 0.479 76 L N 1.141 122.338 121.223 -0.045 0.000 2.607 76 L HA 0.497 4.840 4.340 0.005 0.000 0.228 76 L C 1.715 178.590 176.870 0.008 0.000 1.123 76 L CA 0.320 55.151 54.840 -0.015 0.000 0.890 76 L CB -0.652 41.385 42.059 -0.037 0.000 1.103 76 L HN 0.623 nan 8.230 nan 0.000 0.468 77 G N 0.769 109.586 108.800 0.029 0.000 2.272 77 G HA2 -0.260 3.703 3.960 0.005 0.000 0.280 77 G HA3 -0.260 3.703 3.960 0.005 0.000 0.280 77 G C 0.277 175.210 174.900 0.055 0.000 1.067 77 G CA 0.332 45.459 45.100 0.046 0.000 0.902 77 G HN 0.331 nan 8.290 nan 0.000 0.500 78 L N -0.865 120.417 121.223 0.098 0.000 2.999 78 L HA 0.428 4.772 4.340 0.005 0.000 0.263 78 L C 0.194 177.160 176.870 0.160 0.000 1.320 78 L CA -0.666 54.222 54.840 0.081 0.000 0.913 78 L CB 0.367 42.482 42.059 0.093 0.000 1.296 78 L HN 0.184 nan 8.230 nan 0.000 0.546 79 Y N 1.030 121.367 120.300 0.063 0.000 2.685 79 Y HA 0.509 5.062 4.550 0.005 0.000 0.257 79 Y C 0.851 176.760 175.900 0.016 0.000 1.053 79 Y CA -0.473 57.683 58.100 0.094 0.000 1.106 79 Y CB 0.779 39.335 38.460 0.160 0.000 1.193 79 Y HN 0.373 nan 8.280 nan 0.000 0.602 80 G N 1.605 110.491 108.800 0.145 0.000 2.814 80 G HA2 -0.292 3.671 3.960 0.005 0.000 0.677 80 G HA3 -0.292 3.671 3.960 0.005 0.000 0.677 80 G C 0.715 175.651 174.900 0.061 0.000 1.429 80 G CA -0.070 45.079 45.100 0.083 0.000 0.868 80 G HN 0.466 nan 8.290 nan 0.000 0.553 81 K N -0.324 120.096 120.400 0.034 0.000 2.361 81 K HA 0.254 4.577 4.320 0.005 0.000 0.196 81 K C 0.422 177.028 176.600 0.011 0.000 1.039 81 K CA 1.457 57.756 56.287 0.020 0.000 1.001 81 K CB 0.245 32.755 32.500 0.015 0.000 0.795 81 K HN 0.856 nan 8.250 nan 0.000 0.495 82 D N -0.981 119.425 120.400 0.010 0.000 2.692 82 D HA 0.011 4.654 4.640 0.005 0.000 0.303 82 D C 0.337 176.631 176.300 -0.010 0.000 1.278 82 D CA -0.793 53.204 54.000 -0.005 0.000 0.852 82 D CB 0.647 41.446 40.800 -0.001 0.000 1.375 82 D HN -0.124 nan 8.370 nan 0.000 0.453 83 Q N -0.705 119.082 119.800 -0.022 0.000 2.135 83 Q HA -0.260 4.084 4.340 0.005 0.000 0.204 83 Q C 1.779 177.777 176.000 -0.003 0.000 0.981 83 Q CA 1.931 57.718 55.803 -0.027 0.000 0.856 83 Q CB -0.049 28.673 28.738 -0.027 0.000 0.902 83 Q HN 0.614 nan 8.270 nan 0.000 0.425 84 Q N 0.879 120.681 119.800 0.003 0.000 2.084 84 Q HA -0.206 4.137 4.340 0.005 0.000 0.202 84 Q C 1.637 177.651 176.000 0.022 0.000 0.978 84 Q CA 1.378 57.188 55.803 0.011 0.000 0.844 84 Q CB 0.154 28.896 28.738 0.007 0.000 0.898 84 Q HN 0.403 nan 8.270 nan 0.000 0.426 85 E N -0.159 120.057 120.200 0.026 0.000 2.106 85 E HA -0.152 4.201 4.350 0.005 0.000 0.192 85 E C 1.925 178.572 176.600 0.078 0.000 0.984 85 E CA 0.695 57.118 56.400 0.039 0.000 0.806 85 E CB -0.095 29.627 29.700 0.036 0.000 0.750 85 E HN 0.475 nan 8.360 nan 0.000 0.458 86 A N 1.615 124.493 122.820 0.097 0.000 1.940 86 A HA -0.160 4.164 4.320 0.005 0.000 0.219 86 A C 2.389 180.100 177.584 0.211 0.000 1.176 86 A CA 1.743 53.901 52.037 0.203 0.000 0.631 86 A CB -0.564 18.416 19.000 -0.032 0.000 0.814 86 A HN 0.296 nan 8.150 nan 0.000 0.446 87 A N -0.321 122.561 122.820 0.103 0.000 1.930 87 A HA 0.017 4.340 4.320 0.005 0.000 0.217 87 A C 2.138 179.764 177.584 0.070 0.000 1.175 87 A CA 1.390 53.480 52.037 0.088 0.000 0.627 87 A CB -0.538 18.489 19.000 0.046 0.000 0.815 87 A HN 0.477 nan 8.150 nan 0.000 0.443 88 L N -0.600 120.650 121.223 0.045 0.000 2.093 88 L HA -0.133 4.210 4.340 0.005 0.000 0.208 88 L C 2.474 179.339 176.870 -0.009 0.000 1.085 88 L CA 0.824 55.672 54.840 0.013 0.000 0.755 88 L CB -0.626 41.434 42.059 0.001 0.000 0.904 88 L HN 0.223 nan 8.230 nan 0.000 0.435 89 V N -0.128 119.779 119.914 -0.012 0.000 2.343 89 V HA -0.300 3.823 4.120 0.005 0.000 0.247 89 V C 2.141 178.143 176.094 -0.153 0.000 1.051 89 V CA 1.923 64.126 62.300 -0.161 0.000 1.036 89 V CB -0.477 31.206 31.823 -0.233 0.000 0.654 89 V HN 0.429 nan 8.190 nan 0.000 0.451 90 D N -0.755 119.676 120.400 0.051 0.000 2.144 90 D HA -0.185 4.458 4.640 0.005 0.000 0.199 90 D C 2.046 178.389 176.300 0.072 0.000 0.984 90 D CA 1.417 55.497 54.000 0.133 0.000 0.834 90 D CB -0.200 40.728 40.800 0.213 0.000 0.955 90 D HN 0.393 nan 8.370 nan 0.000 0.465 91 M N 0.168 119.793 119.600 0.043 0.000 2.117 91 M HA -0.152 4.331 4.480 0.005 0.000 0.262 91 M C 1.893 178.211 176.300 0.030 0.000 1.065 91 M CA 1.076 56.393 55.300 0.027 0.000 1.114 91 M CB 0.161 32.765 32.600 0.006 0.000 1.361 91 M HN -0.156 nan 8.290 nan 0.000 0.408 92 V N 0.836 120.760 119.914 0.017 0.000 2.307 92 V HA -0.272 3.851 4.120 0.005 0.000 0.245 92 V C 1.994 178.145 176.094 0.095 0.000 1.045 92 V CA 2.236 64.580 62.300 0.074 0.000 1.024 92 V CB -1.082 30.743 31.823 0.004 0.000 0.651 92 V HN 0.564 nan 8.190 nan 0.000 0.449 93 N N 0.325 119.031 118.700 0.011 0.000 2.120 93 N HA -0.185 4.558 4.740 0.005 0.000 0.188 93 N C 1.475 177.049 175.510 0.107 0.000 1.024 93 N CA 1.585 54.670 53.050 0.060 0.000 0.852 93 N CB -0.197 38.384 38.487 0.156 0.000 1.003 93 N HN 0.426 nan 8.380 nan 0.000 0.424 94 D N -1.013 119.448 120.400 0.103 0.000 2.178 94 D HA -0.049 4.594 4.640 0.005 0.000 0.201 94 D C 1.816 178.179 176.300 0.105 0.000 0.980 94 D CA 1.174 55.231 54.000 0.094 0.000 0.842 94 D CB -0.727 40.118 40.800 0.075 0.000 0.948 94 D HN 0.442 nan 8.370 nan 0.000 0.472 95 G N 0.485 109.364 108.800 0.132 0.000 2.408 95 G HA2 -0.166 3.797 3.960 0.005 0.000 0.217 95 G HA3 -0.166 3.797 3.960 0.005 0.000 0.217 95 G C 1.845 176.938 174.900 0.321 0.000 1.150 95 G CA 0.477 45.686 45.100 0.183 0.000 0.776 95 G HN 0.224 nan 8.290 nan 0.000 0.542 96 V N 0.900 120.974 119.914 0.266 0.000 2.343 96 V HA -0.147 3.976 4.120 0.005 0.000 0.247 96 V C 2.668 178.820 176.094 0.097 0.000 1.051 96 V CA 2.280 64.632 62.300 0.088 0.000 1.036 96 V CB -0.199 31.594 31.823 -0.051 0.000 0.654 96 V HN 0.501 nan 8.190 nan 0.000 0.451 97 E N 0.668 120.929 120.200 0.103 0.000 2.077 97 E HA -0.233 4.120 4.350 0.005 0.000 0.193 97 E C 1.765 178.434 176.600 0.115 0.000 0.989 97 E CA 1.742 58.200 56.400 0.097 0.000 0.800 97 E CB -0.375 29.374 29.700 0.082 0.000 0.746 97 E HN 0.572 nan 8.360 nan 0.000 0.452 98 D N -0.239 120.231 120.400 0.117 0.000 2.104 98 D HA -0.162 4.481 4.640 0.005 0.000 0.194 98 D C 1.858 178.248 176.300 0.150 0.000 0.994 98 D CA 1.146 55.215 54.000 0.115 0.000 0.830 98 D CB -0.367 40.488 40.800 0.092 0.000 0.959 98 D HN 0.238 nan 8.370 nan 0.000 0.452 99 L N 0.731 122.056 121.223 0.170 0.000 2.156 99 L HA -0.022 4.321 4.340 0.005 0.000 0.208 99 L C 2.190 179.236 176.870 0.293 0.000 1.095 99 L CA 1.412 56.376 54.840 0.207 0.000 0.770 99 L CB -0.351 41.803 42.059 0.158 0.000 0.914 99 L HN -0.127 nan 8.230 nan 0.000 0.439 100 R N -1.407 119.230 120.500 0.227 0.000 2.096 100 R HA -0.185 4.159 4.340 0.005 0.000 0.235 100 R C 2.341 178.821 176.300 0.299 0.000 1.127 100 R CA 1.876 58.129 56.100 0.255 0.000 0.968 100 R CB -0.655 29.738 30.300 0.155 0.000 0.861 100 R HN 0.501 nan 8.270 nan 0.000 0.440 101 C N 0.832 120.267 119.300 0.224 0.000 2.429 101 C HA -0.059 4.404 4.460 0.005 0.000 0.277 101 C C 2.397 177.527 174.990 0.232 0.000 1.262 101 C CA 0.968 60.104 59.018 0.196 0.000 1.733 101 C CB -0.590 27.233 27.740 0.139 0.000 2.010 101 C HN 0.521 nan 8.230 nan 0.000 0.483 102 K N -0.639 119.930 120.400 0.281 0.000 2.097 102 K HA -0.183 4.141 4.320 0.005 0.000 0.206 102 K C 1.916 178.762 176.600 0.409 0.000 1.049 102 K CA 1.639 58.134 56.287 0.348 0.000 0.933 102 K CB -0.386 32.344 32.500 0.384 0.000 0.717 102 K HN 0.681 nan 8.250 nan 0.000 0.442 103 Y N 1.649 122.135 120.300 0.311 0.000 2.163 103 Y HA -0.166 4.387 4.550 0.006 0.000 0.288 103 Y C 1.863 177.780 175.900 0.029 0.000 1.136 103 Y CA 1.309 59.460 58.100 0.084 0.000 1.147 103 Y CB -0.122 38.442 38.460 0.173 0.000 0.987 103 Y HN -0.088 nan 8.280 nan 0.000 0.509 104 I N -0.721 119.991 120.570 0.237 0.000 2.286 104 I HA -0.321 3.852 4.170 0.005 0.000 0.248 104 I C 2.777 178.990 176.117 0.160 0.000 1.115 104 I CA 1.645 63.080 61.300 0.225 0.000 1.392 104 I CB -0.583 37.592 38.000 0.292 0.000 1.065 104 I HN 0.264 nan 8.210 nan 0.000 0.418 105 S N 0.927 116.699 115.700 0.119 0.000 2.368 105 S HA -0.191 4.282 4.470 0.005 0.000 0.225 105 S C 2.000 176.617 174.600 0.029 0.000 1.030 105 S CA 1.434 59.691 58.200 0.095 0.000 0.999 105 S CB -0.320 62.944 63.200 0.107 0.000 0.844 105 S HN 0.351 nan 8.310 nan 0.000 0.459 106 L N 1.927 123.107 121.223 -0.072 0.000 1.976 106 L HA -0.033 4.310 4.340 0.005 0.000 0.209 106 L C 2.099 178.875 176.870 -0.157 0.000 1.071 106 L CA 1.842 56.578 54.840 -0.174 0.000 0.746 106 L CB -0.775 40.996 42.059 -0.479 0.000 0.890 106 L HN 0.284 nan 8.230 nan 0.000 0.432 107 I N -0.738 119.642 120.570 -0.317 0.000 2.151 107 I HA -0.341 3.832 4.170 0.005 0.000 0.243 107 I C 2.415 178.312 176.117 -0.367 0.000 1.080 107 I CA 1.967 63.025 61.300 -0.402 0.000 1.339 107 I CB -1.338 36.217 38.000 -0.742 0.000 1.039 107 I HN 0.361 nan 8.210 nan 0.000 0.409 108 Y N -0.459 119.770 120.300 -0.117 0.000 2.497 108 Y HA 0.035 4.589 4.550 0.006 0.000 0.265 108 Y C 2.466 178.339 175.900 -0.044 0.000 1.111 108 Y CA 0.591 58.643 58.100 -0.080 0.000 1.288 108 Y CB -0.094 38.325 38.460 -0.067 0.000 1.082 108 Y HN 0.020 nan 8.280 nan 0.000 0.536 109 T N -0.466 114.148 114.554 0.099 0.000 3.000 109 T HA 0.074 4.427 4.350 0.005 0.000 0.248 109 T C 0.127 174.853 174.700 0.043 0.000 1.034 109 T CA 0.586 62.727 62.100 0.068 0.000 1.060 109 T CB -0.128 68.780 68.868 0.067 0.000 0.983 109 T HN 0.571 nan 8.240 nan 0.000 0.482 110 N N -0.407 118.313 118.700 0.033 0.000 3.161 110 N HA 0.070 4.813 4.740 0.005 0.000 0.174 110 N C 0.102 175.623 175.510 0.017 0.000 1.308 110 N CA -0.329 52.738 53.050 0.029 0.000 1.294 110 N CB -0.684 37.815 38.487 0.020 0.000 1.642 110 N HN -0.025 nan 8.380 nan 0.000 0.624 111 Y N 1.419 121.656 120.300 -0.106 0.000 2.070 111 Y HA -0.216 4.337 4.550 0.004 0.000 0.280 111 Y C 1.898 177.747 175.900 -0.085 0.000 1.148 111 Y CA 2.180 60.197 58.100 -0.138 0.000 1.125 111 Y CB 0.116 38.473 38.460 -0.170 0.000 0.975 111 Y HN 0.383 nan 8.280 nan 0.000 0.492 112 E N 0.329 120.583 120.200 0.090 0.000 2.033 112 E HA -0.243 4.111 4.350 0.005 0.000 0.199 112 E C 2.302 178.873 176.600 -0.048 0.000 1.011 112 E CA 1.890 58.303 56.400 0.021 0.000 0.815 112 E CB -0.811 28.924 29.700 0.059 0.000 0.755 112 E HN 0.545 nan 8.360 nan 0.000 0.451 113 A N -0.106 122.699 122.820 -0.026 0.000 2.016 113 A HA 0.137 4.460 4.320 0.005 0.000 0.217 113 A C 2.227 179.789 177.584 -0.036 0.000 1.162 113 A CA 1.308 53.330 52.037 -0.025 0.000 0.662 113 A CB -0.445 18.553 19.000 -0.004 0.000 0.812 113 A HN 0.312 nan 8.150 nan 0.000 0.450 114 G N -0.834 107.933 108.800 -0.055 0.000 2.887 114 G HA2 0.010 3.973 3.960 0.005 0.000 0.211 114 G HA3 0.010 3.973 3.960 0.005 0.000 0.211 114 G C 1.377 176.244 174.900 -0.056 0.000 1.152 114 G CA 0.643 45.722 45.100 -0.036 0.000 0.769 114 G HN 0.500 nan 8.290 nan 0.000 0.541 115 K N 0.832 121.119 120.400 -0.189 0.000 2.063 115 K HA -0.134 4.189 4.320 0.005 0.000 0.208 115 K C 1.768 178.335 176.600 -0.054 0.000 1.048 115 K CA 1.630 57.780 56.287 -0.227 0.000 0.928 115 K CB -0.057 32.129 32.500 -0.523 0.000 0.713 115 K HN 0.111 nan 8.250 nan 0.000 0.442 116 D N 1.061 121.432 120.400 -0.048 0.000 2.104 116 D HA -0.168 4.475 4.640 0.005 0.000 0.194 116 D C 1.578 177.899 176.300 0.034 0.000 0.994 116 D CA 1.262 55.260 54.000 -0.004 0.000 0.830 116 D CB -0.288 40.505 40.800 -0.011 0.000 0.959 116 D HN 0.291 nan 8.370 nan 0.000 0.452 117 D N -0.285 120.139 120.400 0.039 0.000 2.144 117 D HA -0.156 4.487 4.640 0.005 0.000 0.199 117 D C 1.961 178.307 176.300 0.076 0.000 0.984 117 D CA 0.559 54.587 54.000 0.048 0.000 0.834 117 D CB -0.504 40.322 40.800 0.043 0.000 0.955 117 D HN 0.291 nan 8.370 nan 0.000 0.465 118 Y N 1.617 121.915 120.300 -0.003 0.000 2.097 118 Y HA -0.245 4.308 4.550 0.005 0.000 0.282 118 Y C 2.308 178.241 175.900 0.055 0.000 1.152 118 Y CA 1.285 59.402 58.100 0.029 0.000 1.136 118 Y CB -0.336 38.132 38.460 0.014 0.000 0.975 118 Y HN -0.216 nan 8.280 nan 0.000 0.498 119 V N 0.697 120.761 119.914 0.250 0.000 2.490 119 V HA -0.302 3.822 4.120 0.005 0.000 0.250 119 V C 2.348 178.488 176.094 0.077 0.000 1.061 119 V CA 2.255 64.663 62.300 0.182 0.000 1.064 119 V CB -0.620 31.287 31.823 0.141 0.000 0.670 119 V HN 0.346 nan 8.190 nan 0.000 0.461 120 K N 0.216 120.643 120.400 0.045 0.000 2.103 120 K HA -0.067 4.256 4.320 0.005 0.000 0.204 120 K C 2.002 178.600 176.600 -0.005 0.000 1.052 120 K CA 1.314 57.613 56.287 0.020 0.000 0.945 120 K CB -0.190 32.319 32.500 0.015 0.000 0.722 120 K HN 0.453 nan 8.250 nan 0.000 0.443 121 A N 0.955 123.747 122.820 -0.047 0.000 2.169 121 A HA 0.034 4.358 4.320 0.005 0.000 0.212 121 A C 1.858 179.378 177.584 -0.107 0.000 1.153 121 A CA 0.182 52.169 52.037 -0.084 0.000 0.756 121 A CB -0.302 18.622 19.000 -0.126 0.000 0.813 121 A HN 0.314 nan 8.150 nan 0.000 0.471 122 L N -0.031 121.131 121.223 -0.100 0.000 1.990 122 L HA -0.167 4.176 4.340 0.005 0.000 0.213 122 L C -0.483 176.405 176.870 0.029 0.000 1.072 122 L CA 2.140 56.945 54.840 -0.059 0.000 0.755 122 L CB -1.164 40.939 42.059 0.073 0.000 0.889 122 L HN 0.244 nan 8.230 nan 0.000 0.432 123 P HA -0.171 nan 4.420 nan 0.000 0.215 123 P C 1.407 178.812 177.300 0.177 0.000 1.157 123 P CA 1.853 65.112 63.100 0.266 0.000 0.874 123 P CB -0.268 31.553 31.700 0.202 0.000 0.790 124 G N -0.687 108.152 108.800 0.064 0.000 2.448 124 G HA2 -0.228 3.735 3.960 0.005 0.000 0.219 124 G HA3 -0.228 3.735 3.960 0.005 0.000 0.219 124 G C 1.527 176.394 174.900 -0.054 0.000 1.127 124 G CA 0.510 45.615 45.100 0.008 0.000 0.766 124 G HN 0.236 nan 8.290 nan 0.000 0.552 125 Q N -0.268 119.490 119.800 -0.070 0.000 2.269 125 Q HA 0.205 4.548 4.340 0.005 0.000 0.201 125 Q C 2.595 178.544 176.000 -0.086 0.000 0.946 125 Q CA 0.433 56.181 55.803 -0.091 0.000 0.877 125 Q CB -0.001 28.672 28.738 -0.107 0.000 0.963 125 Q HN 0.499 nan 8.270 nan 0.000 0.472 126 L N 0.074 121.221 121.223 -0.128 0.000 2.307 126 L HA 0.023 4.367 4.340 0.005 0.000 0.211 126 L C 2.411 179.009 176.870 -0.453 0.000 1.099 126 L CA 0.368 55.079 54.840 -0.214 0.000 0.816 126 L CB -0.235 41.590 42.059 -0.390 0.000 0.952 126 L HN 0.101 nan 8.230 nan 0.000 0.455 127 K N 0.809 120.947 120.400 -0.437 0.000 2.113 127 K HA -0.204 4.120 4.320 0.005 0.000 0.208 127 K C -0.512 175.911 176.600 -0.295 0.000 1.047 127 K CA 1.637 57.726 56.287 -0.330 0.000 0.928 127 K CB -0.733 31.757 32.500 -0.017 0.000 0.716 127 K HN 0.181 nan 8.250 nan 0.000 0.446 128 P HA -0.147 nan 4.420 nan 0.000 0.216 128 P C 0.766 177.754 177.300 -0.519 0.000 1.150 128 P CA 1.299 64.114 63.100 -0.475 0.000 0.837 128 P CB -0.024 31.280 31.700 -0.660 0.000 0.786 129 F N -0.447 119.359 119.950 -0.240 0.000 2.206 129 F HA -0.078 4.451 4.527 0.005 0.000 0.298 129 F C 2.435 178.073 175.800 -0.270 0.000 1.090 129 F CA 1.044 58.890 58.000 -0.256 0.000 1.323 129 F CB -1.180 37.654 39.000 -0.277 0.000 1.028 129 F HN -0.056 nan 8.300 nan 0.000 0.492 130 E N 0.394 120.502 120.200 -0.154 0.000 2.077 130 E HA -0.154 4.199 4.350 0.005 0.000 0.193 130 E C 2.056 178.609 176.600 -0.077 0.000 0.989 130 E CA 2.086 58.420 56.400 -0.110 0.000 0.800 130 E CB -0.511 29.152 29.700 -0.060 0.000 0.746 130 E HN 0.224 nan 8.360 nan 0.000 0.452 131 T N 0.981 115.476 114.554 -0.098 0.000 2.720 131 T HA -0.129 4.224 4.350 0.005 0.000 0.268 131 T C 1.822 176.468 174.700 -0.091 0.000 1.037 131 T CA 1.360 63.411 62.100 -0.082 0.000 1.144 131 T CB -0.288 68.520 68.868 -0.100 0.000 0.864 131 T HN 0.119 nan 8.240 nan 0.000 0.444 132 L N 0.309 121.461 121.223 -0.118 0.000 2.012 132 L HA -0.078 4.265 4.340 0.005 0.000 0.210 132 L C 2.550 179.365 176.870 -0.093 0.000 1.073 132 L CA 1.248 56.028 54.840 -0.101 0.000 0.748 132 L CB -0.581 41.419 42.059 -0.098 0.000 0.891 132 L HN 0.256 nan 8.230 nan 0.000 0.431 133 L N -0.411 120.741 121.223 -0.119 0.000 2.042 133 L HA -0.232 4.111 4.340 0.005 0.000 0.210 133 L C 2.874 179.697 176.870 -0.078 0.000 1.076 133 L CA 1.726 56.488 54.840 -0.130 0.000 0.749 133 L CB -0.614 41.336 42.059 -0.181 0.000 0.893 133 L HN 0.439 nan 8.230 nan 0.000 0.432 134 S N -0.894 114.771 115.700 -0.058 0.000 2.419 134 S HA -0.227 4.246 4.470 0.005 0.000 0.233 134 S C 1.653 176.232 174.600 -0.035 0.000 1.016 134 S CA 0.866 59.044 58.200 -0.036 0.000 0.974 134 S CB -0.304 62.882 63.200 -0.022 0.000 0.786 134 S HN 0.533 nan 8.310 nan 0.000 0.492 135 Q N 0.881 120.656 119.800 -0.042 0.000 2.360 135 Q HA 0.272 4.616 4.340 0.005 0.000 0.202 135 Q C -0.179 175.803 176.000 -0.030 0.000 0.915 135 Q CA -0.047 55.736 55.803 -0.035 0.000 0.943 135 Q CB -0.045 28.669 28.738 -0.039 0.000 1.064 135 Q HN 0.538 nan 8.270 nan 0.000 0.511 136 N N 0.906 119.586 118.700 -0.034 0.000 2.696 136 N HA 0.054 4.797 4.740 0.005 0.000 0.246 136 N C -1.140 174.356 175.510 -0.023 0.000 1.057 136 N CA -0.146 52.889 53.050 -0.025 0.000 0.867 136 N CB 0.320 38.791 38.487 -0.026 0.000 1.141 136 N HN -0.001 nan 8.380 nan 0.000 0.517 137 Q N 2.003 121.794 119.800 -0.016 0.000 2.453 137 Q HA -0.206 4.138 4.340 0.005 0.000 0.294 137 Q C 0.724 176.709 176.000 -0.024 0.000 1.295 137 Q CA 0.819 56.612 55.803 -0.016 0.000 0.853 137 Q CB -1.830 26.900 28.738 -0.013 0.000 1.193 137 Q HN 0.995 nan 8.270 nan 0.000 0.461 138 G N -1.421 107.365 108.800 -0.024 0.000 2.180 138 G HA2 -0.220 3.744 3.960 0.005 0.000 0.263 138 G HA3 -0.220 3.744 3.960 0.005 0.000 0.263 138 G C 0.767 175.648 174.900 -0.032 0.000 0.989 138 G CA 0.838 45.924 45.100 -0.024 0.000 0.692 138 G HN 1.702 nan 8.290 nan 0.000 0.526 139 G N -0.945 107.828 108.800 -0.045 0.000 2.147 139 G HA2 -0.280 3.683 3.960 0.005 0.000 0.244 139 G HA3 -0.280 3.683 3.960 0.005 0.000 0.244 139 G C 1.001 175.866 174.900 -0.057 0.000 1.005 139 G CA 1.283 46.347 45.100 -0.060 0.000 0.713 139 G HN 0.876 nan 8.290 nan 0.000 0.515 140 K N -0.204 120.157 120.400 -0.066 0.000 2.400 140 K HA 0.085 4.408 4.320 0.005 0.000 0.194 140 K C 2.120 178.614 176.600 -0.177 0.000 1.033 140 K CA 1.515 57.749 56.287 -0.088 0.000 1.021 140 K CB 0.199 32.659 32.500 -0.066 0.000 0.808 140 K HN 0.683 nan 8.250 nan 0.000 0.505 141 T N -1.787 112.636 114.554 -0.217 0.000 3.330 141 T HA 0.296 4.649 4.350 0.005 0.000 0.185 141 T C 0.497 174.710 174.700 -0.812 0.000 0.874 141 T CA -0.245 61.550 62.100 -0.507 0.000 1.268 141 T CB -0.123 68.608 68.868 -0.228 0.000 1.866 141 T HN -0.100 nan 8.240 nan 0.000 0.395 142 F N -0.729 119.259 119.950 0.062 0.000 2.661 142 F HA 0.662 5.192 4.527 0.005 0.000 0.347 142 F C 1.125 176.934 175.800 0.016 0.000 1.086 142 F CA -1.497 56.566 58.000 0.105 0.000 1.016 142 F CB 0.792 39.804 39.000 0.020 0.000 1.368 142 F HN 0.096 nan 8.300 nan 0.000 0.505 143 I N 0.482 121.164 120.570 0.187 0.000 2.394 143 I HA 0.023 4.196 4.170 0.005 0.000 0.251 143 I C 0.030 176.140 176.117 -0.012 0.000 1.136 143 I CA 1.273 62.545 61.300 -0.047 0.000 1.425 143 I CB -0.011 37.933 38.000 -0.094 0.000 1.079 143 I HN 0.089 nan 8.210 nan 0.000 0.425 144 V N 1.218 121.152 119.914 0.033 0.000 2.525 144 V HA 0.739 4.862 4.120 0.005 0.000 0.299 144 V C 0.490 176.618 176.094 0.056 0.000 1.034 144 V CA -0.567 61.740 62.300 0.012 0.000 0.863 144 V CB 0.545 32.350 31.823 -0.030 0.000 0.999 144 V HN 0.542 nan 8.190 nan 0.000 0.423 145 A N 4.753 127.604 122.820 0.051 0.000 5.700 145 A HA -0.231 4.093 4.320 0.005 0.000 0.288 145 A C 0.927 178.597 177.584 0.144 0.000 2.009 145 A CA 1.388 53.467 52.037 0.069 0.000 0.716 145 A CB -1.240 17.788 19.000 0.047 0.000 1.208 145 A HN 1.308 nan 8.150 nan 0.000 0.371 146 D N -0.091 120.401 120.400 0.152 0.000 2.479 146 D HA 0.300 4.943 4.640 0.005 0.000 0.218 146 D C 0.377 176.858 176.300 0.301 0.000 1.177 146 D CA 0.536 54.688 54.000 0.252 0.000 0.830 146 D CB 0.135 41.020 40.800 0.141 0.000 1.014 146 D HN 0.629 nan 8.370 nan 0.000 0.503 147 Q N 0.321 120.163 119.800 0.070 0.000 2.394 147 Q HA 0.434 4.777 4.340 0.005 0.000 0.273 147 Q C -0.616 174.914 176.000 -0.783 0.000 1.089 147 Q CA -1.025 54.584 55.803 -0.323 0.000 0.812 147 Q CB 3.178 31.817 28.738 -0.166 0.000 1.353 147 Q HN 0.163 nan 8.270 nan 0.000 0.438 148 I N 1.811 121.544 120.570 -1.395 0.000 2.692 148 I HA 0.020 4.193 4.170 0.005 0.000 0.284 148 I C -0.142 175.701 176.117 -0.455 0.000 1.159 148 I CA 0.707 61.324 61.300 -1.139 0.000 1.423 148 I CB 0.505 37.920 38.000 -0.976 0.000 1.380 148 I HN 0.733 nan 8.210 nan 0.000 0.580 149 S N 5.270 120.770 115.700 -0.333 0.000 2.667 149 S HA 0.361 4.834 4.470 0.005 0.000 0.292 149 S C 0.550 175.056 174.600 -0.157 0.000 1.126 149 S CA -0.693 57.370 58.200 -0.228 0.000 0.881 149 S CB 1.176 64.177 63.200 -0.332 0.000 1.132 149 S HN 0.642 nan 8.310 nan 0.000 0.492 150 F N 0.164 120.061 119.950 -0.088 0.000 2.269 150 F HA 0.203 4.733 4.527 0.005 0.000 0.301 150 F C 2.190 177.972 175.800 -0.031 0.000 1.082 150 F CA 0.751 58.744 58.000 -0.012 0.000 1.360 150 F CB -1.111 37.780 39.000 -0.181 0.000 1.041 150 F HN 0.641 nan 8.300 nan 0.000 0.512 151 A N 0.771 123.130 122.820 -0.767 0.000 1.972 151 A HA -0.167 4.156 4.320 0.005 0.000 0.219 151 A C 2.031 179.504 177.584 -0.185 0.000 1.169 151 A CA 1.774 53.536 52.037 -0.457 0.000 0.635 151 A CB -0.974 17.692 19.000 -0.557 0.000 0.810 151 A HN 0.502 nan 8.150 nan 0.000 0.446 152 D N -1.121 119.161 120.400 -0.196 0.000 2.117 152 D HA -0.168 4.475 4.640 0.005 0.000 0.197 152 D C 1.640 177.836 176.300 -0.174 0.000 0.987 152 D CA 1.528 55.454 54.000 -0.124 0.000 0.829 152 D CB -0.265 40.397 40.800 -0.229 0.000 0.961 152 D HN 0.612 nan 8.370 nan 0.000 0.460 153 Y N 1.094 121.370 120.300 -0.041 0.000 2.181 153 Y HA -0.147 4.406 4.550 0.005 0.000 0.288 153 Y C 2.304 178.181 175.900 -0.039 0.000 1.146 153 Y CA 0.858 58.927 58.100 -0.052 0.000 1.164 153 Y CB -0.565 37.849 38.460 -0.077 0.000 0.982 153 Y HN -0.053 nan 8.280 nan 0.000 0.515 154 N N 0.384 119.152 118.700 0.113 0.000 2.106 154 N HA -0.142 4.602 4.740 0.005 0.000 0.188 154 N C 1.803 177.296 175.510 -0.029 0.000 1.029 154 N CA 0.906 53.983 53.050 0.046 0.000 0.848 154 N CB -0.471 38.052 38.487 0.060 0.000 1.007 154 N HN 0.291 nan 8.380 nan 0.000 0.423 155 L N 0.372 121.549 121.223 -0.076 0.000 2.046 155 L HA -0.012 4.332 4.340 0.005 0.000 0.208 155 L C 2.048 178.875 176.870 -0.070 0.000 1.077 155 L CA 1.308 56.040 54.840 -0.180 0.000 0.747 155 L CB -1.037 40.903 42.059 -0.199 0.000 0.896 155 L HN 0.254 nan 8.230 nan 0.000 0.432 156 L N -0.100 121.128 121.223 0.008 0.000 2.012 156 L HA -0.236 4.107 4.340 0.005 0.000 0.210 156 L C 2.165 179.045 176.870 0.016 0.000 1.073 156 L CA 2.360 57.200 54.840 0.000 0.000 0.748 156 L CB -1.042 40.978 42.059 -0.065 0.000 0.891 156 L HN 0.527 nan 8.230 nan 0.000 0.431 157 D N -1.142 119.277 120.400 0.033 0.000 2.117 157 D HA -0.242 4.401 4.640 0.005 0.000 0.197 157 D C 2.178 178.486 176.300 0.013 0.000 0.987 157 D CA 1.397 55.430 54.000 0.055 0.000 0.829 157 D CB -0.165 40.678 40.800 0.070 0.000 0.961 157 D HN 0.304 nan 8.370 nan 0.000 0.460 158 L N 0.142 121.349 121.223 -0.027 0.000 2.043 158 L HA -0.129 4.214 4.340 0.005 0.000 0.212 158 L C 2.132 179.032 176.870 0.050 0.000 1.075 158 L CA 1.579 56.402 54.840 -0.029 0.000 0.752 158 L CB -0.450 41.525 42.059 -0.140 0.000 0.891 158 L HN 0.206 nan 8.230 nan 0.000 0.432 159 L N -1.564 119.653 121.223 -0.010 0.000 2.056 159 L HA -0.213 4.130 4.340 0.005 0.000 0.207 159 L C 2.493 179.417 176.870 0.090 0.000 1.078 159 L CA 1.132 55.994 54.840 0.036 0.000 0.749 159 L CB -0.616 41.457 42.059 0.024 0.000 0.901 159 L HN 0.282 nan 8.230 nan 0.000 0.433 160 L N 0.296 121.560 121.223 0.069 0.000 2.046 160 L HA -0.228 4.116 4.340 0.005 0.000 0.208 160 L C 2.593 179.506 176.870 0.071 0.000 1.077 160 L CA 1.548 56.438 54.840 0.083 0.000 0.747 160 L CB -0.577 41.545 42.059 0.104 0.000 0.896 160 L HN 0.362 nan 8.230 nan 0.000 0.432 161 I N -3.402 117.176 120.570 0.013 0.000 2.546 161 I HA -0.225 3.949 4.170 0.005 0.000 0.255 161 I C 2.181 178.237 176.117 -0.102 0.000 1.163 161 I CA 1.429 62.677 61.300 -0.087 0.000 1.457 161 I CB -0.635 37.176 38.000 -0.313 0.000 1.092 161 I HN 0.188 nan 8.210 nan 0.000 0.434 162 H N 1.377 120.437 119.070 -0.017 0.000 2.462 162 H HA 0.021 4.580 4.556 0.005 0.000 0.292 162 H C 2.033 177.432 175.328 0.120 0.000 1.049 162 H CA 1.483 57.589 56.048 0.096 0.000 1.334 162 H CB 0.062 29.885 29.762 0.102 0.000 1.404 162 H HN 0.464 nan 8.280 nan 0.000 0.544 163 E N -0.170 120.135 120.200 0.175 0.000 2.204 163 E HA -0.101 4.252 4.350 0.005 0.000 0.194 163 E C 1.970 178.636 176.600 0.111 0.000 0.989 163 E CA 0.860 57.344 56.400 0.140 0.000 0.824 163 E CB 0.209 29.978 29.700 0.114 0.000 0.756 163 E HN 0.253 nan 8.360 nan 0.000 0.477 164 V N 1.227 121.198 119.914 0.094 0.000 2.379 164 V HA -0.205 3.918 4.120 0.005 0.000 0.245 164 V C 2.234 178.386 176.094 0.096 0.000 1.044 164 V CA 1.137 63.485 62.300 0.080 0.000 1.036 164 V CB -0.240 31.621 31.823 0.063 0.000 0.664 164 V HN 0.218 nan 8.190 nan 0.000 0.453 165 L N 0.404 121.695 121.223 0.114 0.000 2.093 165 L HA 0.166 4.509 4.340 0.005 0.000 0.208 165 L C 1.133 178.085 176.870 0.136 0.000 1.085 165 L CA 2.002 56.924 54.840 0.136 0.000 0.755 165 L CB -0.264 41.880 42.059 0.142 0.000 0.904 165 L HN 0.241 nan 8.230 nan 0.000 0.435 166 A N -0.566 122.346 122.820 0.154 0.000 3.007 166 A HA 0.581 4.904 4.320 0.005 0.000 0.314 166 A C -2.590 175.072 177.584 0.131 0.000 1.153 166 A CA -1.046 51.079 52.037 0.147 0.000 0.780 166 A CB -0.178 18.938 19.000 0.194 0.000 1.258 166 A HN 0.051 nan 8.150 nan 0.000 0.460 167 P HA 0.223 nan 4.420 nan 0.000 0.263 167 P C 1.267 178.617 177.300 0.084 0.000 1.175 167 P CA 2.382 65.534 63.100 0.086 0.000 0.761 167 P CB 0.667 32.407 31.700 0.066 0.000 0.794 168 G N 2.265 111.116 108.800 0.084 0.000 2.179 168 G HA2 -0.380 3.583 3.960 0.005 0.000 0.260 168 G HA3 -0.380 3.583 3.960 0.005 0.000 0.260 168 G C 1.142 176.099 174.900 0.095 0.000 0.977 168 G CA 0.255 45.400 45.100 0.074 0.000 0.641 168 G HN 0.728 nan 8.290 nan 0.000 0.533 169 C N -1.158 118.223 119.300 0.136 0.000 2.422 169 C HA 0.375 4.838 4.460 0.005 0.000 0.286 169 C C 2.276 177.420 174.990 0.257 0.000 1.412 169 C CA 1.101 60.230 59.018 0.184 0.000 1.786 169 C CB -0.890 26.983 27.740 0.221 0.000 1.835 169 C HN 0.284 nan 8.230 nan 0.000 0.533 170 L N 1.039 122.395 121.223 0.221 0.000 2.585 170 L HA 0.182 4.526 4.340 0.005 0.000 0.226 170 L C 1.897 178.871 176.870 0.173 0.000 1.113 170 L CA 1.170 56.182 54.840 0.287 0.000 0.876 170 L CB -0.834 41.347 42.059 0.203 0.000 1.072 170 L HN 0.203 nan 8.230 nan 0.000 0.468 171 D N 0.517 120.960 120.400 0.072 0.000 2.158 171 D HA -0.171 4.472 4.640 0.005 0.000 0.197 171 D C 2.076 178.322 176.300 -0.090 0.000 0.995 171 D CA 1.496 55.497 54.000 0.002 0.000 0.846 171 D CB 0.106 40.901 40.800 -0.009 0.000 0.941 171 D HN 0.301 nan 8.370 nan 0.000 0.456 172 A N -0.528 122.139 122.820 -0.256 0.000 2.235 172 A HA 0.029 4.352 4.320 0.005 0.000 0.208 172 A C 0.147 177.325 177.584 -0.676 0.000 1.172 172 A CA 0.151 51.870 52.037 -0.529 0.000 0.786 172 A CB -0.292 18.234 19.000 -0.790 0.000 0.804 172 A HN 0.069 nan 8.150 nan 0.000 0.479 173 F N -0.013 119.946 119.950 0.015 0.000 2.453 173 F HA 0.319 4.849 4.527 0.005 0.000 0.358 173 F C -1.608 174.200 175.800 0.014 0.000 1.129 173 F CA -2.586 55.421 58.000 0.012 0.000 1.200 173 F CB 1.295 40.306 39.000 0.019 0.000 1.431 173 F HN 0.008 nan 8.300 nan 0.000 0.503 174 P HA -0.212 nan 4.420 nan 0.000 0.216 174 P C 1.682 179.036 177.300 0.090 0.000 1.150 174 P CA 1.280 64.430 63.100 0.083 0.000 0.843 174 P CB 0.691 32.417 31.700 0.043 0.000 0.787 175 L N -0.826 120.452 121.223 0.093 0.000 2.027 175 L HA -0.073 4.270 4.340 0.005 0.000 0.206 175 L C 2.883 179.797 176.870 0.073 0.000 1.074 175 L CA 1.502 56.375 54.840 0.055 0.000 0.745 175 L CB -1.886 40.181 42.059 0.014 0.000 0.898 175 L HN -0.098 nan 8.230 nan 0.000 0.433 176 L N -1.502 119.772 121.223 0.084 0.000 2.046 176 L HA -0.225 4.118 4.340 0.005 0.000 0.208 176 L C 2.530 179.504 176.870 0.172 0.000 1.077 176 L CA 1.060 55.959 54.840 0.098 0.000 0.747 176 L CB -0.557 41.535 42.059 0.055 0.000 0.896 176 L HN 0.225 nan 8.230 nan 0.000 0.432 177 S N -0.017 115.774 115.700 0.152 0.000 2.353 177 S HA -0.222 4.251 4.470 0.005 0.000 0.222 177 S C 2.172 176.830 174.600 0.096 0.000 1.035 177 S CA 1.422 59.694 58.200 0.120 0.000 1.025 177 S CB -0.366 62.894 63.200 0.099 0.000 0.902 177 S HN 0.520 nan 8.310 nan 0.000 0.440 178 A N 0.258 123.131 122.820 0.089 0.000 1.930 178 A HA -0.096 4.227 4.320 0.005 0.000 0.217 178 A C 1.948 179.576 177.584 0.073 0.000 1.175 178 A CA 1.526 53.599 52.037 0.060 0.000 0.627 178 A CB -0.881 18.144 19.000 0.042 0.000 0.815 178 A HN 0.607 nan 8.150 nan 0.000 0.443 179 Y N 0.619 120.893 120.300 -0.043 0.000 2.145 179 Y HA -0.187 4.366 4.550 0.005 0.000 0.286 179 Y C 2.297 178.164 175.900 -0.055 0.000 1.145 179 Y CA 2.014 60.071 58.100 -0.071 0.000 1.148 179 Y CB -0.439 37.980 38.460 -0.067 0.000 0.981 179 Y HN 0.056 nan 8.280 nan 0.000 0.507 180 V N 0.335 120.266 119.914 0.028 0.000 2.287 180 V HA -0.291 3.832 4.120 0.005 0.000 0.248 180 V C 2.628 178.668 176.094 -0.090 0.000 1.053 180 V CA 2.026 64.281 62.300 -0.075 0.000 1.027 180 V CB -1.595 30.249 31.823 0.035 0.000 0.646 180 V HN 0.651 nan 8.190 nan 0.000 0.447 181 G N -0.641 108.138 108.800 -0.036 0.000 2.421 181 G HA2 -0.300 3.663 3.960 0.005 0.000 0.216 181 G HA3 -0.300 3.663 3.960 0.005 0.000 0.216 181 G C 1.730 176.591 174.900 -0.065 0.000 1.171 181 G CA 0.993 46.073 45.100 -0.035 0.000 0.775 181 G HN 0.417 nan 8.290 nan 0.000 0.543 182 R N -0.091 120.354 120.500 -0.092 0.000 2.070 182 R HA 0.065 4.408 4.340 0.005 0.000 0.233 182 R C 2.634 178.850 176.300 -0.139 0.000 1.137 182 R CA 1.119 57.151 56.100 -0.112 0.000 0.945 182 R CB -0.409 29.810 30.300 -0.134 0.000 0.845 182 R HN 0.375 nan 8.270 nan 0.000 0.430 183 L N 0.279 121.357 121.223 -0.241 0.000 2.046 183 L HA -0.134 4.209 4.340 0.005 0.000 0.208 183 L C 2.358 179.158 176.870 -0.116 0.000 1.077 183 L CA 1.320 56.027 54.840 -0.222 0.000 0.747 183 L CB -0.362 41.443 42.059 -0.424 0.000 0.896 183 L HN 0.231 nan 8.230 nan 0.000 0.432 184 S N -0.108 115.526 115.700 -0.110 0.000 2.474 184 S HA -0.055 4.418 4.470 0.005 0.000 0.235 184 S C 1.910 176.492 174.600 -0.030 0.000 0.997 184 S CA 0.947 59.112 58.200 -0.057 0.000 0.949 184 S CB -0.067 63.103 63.200 -0.049 0.000 0.766 184 S HN 0.486 nan 8.310 nan 0.000 0.517 185 A N 1.169 123.969 122.820 -0.033 0.000 2.178 185 A HA 0.189 4.512 4.320 0.005 0.000 0.211 185 A C 0.876 178.462 177.584 0.002 0.000 1.157 185 A CA -0.191 51.838 52.037 -0.014 0.000 0.780 185 A CB -0.037 18.952 19.000 -0.019 0.000 0.828 185 A HN 0.348 nan 8.150 nan 0.000 0.476 186 R N 0.668 121.173 120.500 0.007 0.000 2.502 186 R HA 0.116 4.459 4.340 0.005 0.000 0.292 186 R C -1.799 174.525 176.300 0.040 0.000 0.998 186 R CA -1.037 55.083 56.100 0.033 0.000 1.056 186 R CB -0.039 30.293 30.300 0.053 0.000 0.939 186 R HN 0.151 nan 8.270 nan 0.000 0.411 187 P HA -0.313 nan 4.420 nan 0.000 0.214 187 P C 0.479 177.813 177.300 0.057 0.000 1.164 187 P CA 1.671 64.796 63.100 0.042 0.000 0.942 187 P CB 0.175 31.899 31.700 0.039 0.000 0.791 188 K N -1.428 119.011 120.400 0.066 0.000 2.097 188 K HA -0.148 4.175 4.320 0.005 0.000 0.206 188 K C 2.039 178.708 176.600 0.116 0.000 1.049 188 K CA 1.082 57.420 56.287 0.085 0.000 0.933 188 K CB -0.866 31.677 32.500 0.072 0.000 0.717 188 K HN 0.048 nan 8.250 nan 0.000 0.442 189 L N 2.045 123.329 121.223 0.102 0.000 2.027 189 L HA -0.142 4.202 4.340 0.005 0.000 0.206 189 L C 2.250 179.187 176.870 0.111 0.000 1.074 189 L CA 1.794 56.708 54.840 0.125 0.000 0.745 189 L CB -0.489 41.634 42.059 0.107 0.000 0.898 189 L HN 0.036 nan 8.230 nan 0.000 0.433 190 K N -0.626 119.811 120.400 0.061 0.000 2.032 190 K HA -0.203 4.121 4.320 0.005 0.000 0.209 190 K C 1.945 178.564 176.600 0.032 0.000 1.048 190 K CA 1.571 57.874 56.287 0.027 0.000 0.927 190 K CB -0.239 32.273 32.500 0.020 0.000 0.712 190 K HN 0.421 nan 8.250 nan 0.000 0.441 191 A N 0.732 123.591 122.820 0.065 0.000 1.902 191 A HA -0.163 4.160 4.320 0.005 0.000 0.217 191 A C 2.002 179.637 177.584 0.086 0.000 1.181 191 A CA 1.390 53.467 52.037 0.066 0.000 0.623 191 A CB -0.814 18.234 19.000 0.080 0.000 0.818 191 A HN 0.546 nan 8.150 nan 0.000 0.443 192 F N 0.600 120.547 119.950 -0.006 0.000 2.134 192 F HA -0.103 4.427 4.527 0.005 0.000 0.299 192 F C 1.827 177.578 175.800 -0.081 0.000 1.097 192 F CA 1.581 59.582 58.000 0.001 0.000 1.264 192 F CB -0.271 38.746 39.000 0.029 0.000 1.001 192 F HN 0.128 nan 8.300 nan 0.000 0.479 193 L N -0.175 120.905 121.223 -0.239 0.000 2.191 193 L HA -0.150 4.193 4.340 0.005 0.000 0.212 193 L C 2.567 179.284 176.870 -0.256 0.000 1.103 193 L CA 1.055 55.573 54.840 -0.536 0.000 0.769 193 L CB -0.951 40.907 42.059 -0.335 0.000 0.908 193 L HN 0.273 nan 8.230 nan 0.000 0.438 194 A N -0.612 122.135 122.820 -0.121 0.000 2.132 194 A HA 0.020 4.344 4.320 0.005 0.000 0.213 194 A C 1.408 178.971 177.584 -0.036 0.000 1.154 194 A CA 0.469 52.482 52.037 -0.040 0.000 0.753 194 A CB -0.253 18.737 19.000 -0.017 0.000 0.826 194 A HN 0.420 nan 8.150 nan 0.000 0.469 195 S N -0.185 115.464 115.700 -0.086 0.000 2.585 195 S HA 0.281 4.754 4.470 0.005 0.000 0.273 195 S C -1.632 172.939 174.600 -0.048 0.000 1.339 195 S CA -0.679 57.482 58.200 -0.065 0.000 1.028 195 S CB 0.753 63.908 63.200 -0.075 0.000 0.906 195 S HN 0.069 nan 8.310 nan 0.000 0.528 196 P HA -0.151 nan 4.420 nan 0.000 0.216 196 P C 1.416 178.705 177.300 -0.019 0.000 1.150 196 P CA 1.550 64.640 63.100 -0.016 0.000 0.837 196 P CB -0.133 31.561 31.700 -0.010 0.000 0.786 197 E N -1.740 118.449 120.200 -0.018 0.000 2.333 197 E HA -0.233 4.120 4.350 0.005 0.000 0.198 197 E C 1.637 178.247 176.600 0.017 0.000 1.007 197 E CA 0.855 57.267 56.400 0.019 0.000 0.845 197 E CB -0.715 29.027 29.700 0.071 0.000 0.766 197 E HN 0.299 nan 8.360 nan 0.000 0.507 198 Y N 0.853 121.002 120.300 -0.251 0.000 2.284 198 Y HA 0.059 4.613 4.550 0.006 0.000 0.293 198 Y C 2.199 178.018 175.900 -0.135 0.000 1.140 198 Y CA 0.783 58.714 58.100 -0.282 0.000 1.153 198 Y CB -0.120 37.966 38.460 -0.623 0.000 1.114 198 Y HN -0.122 nan 8.280 nan 0.000 0.521 199 V N 1.648 121.569 119.914 0.012 0.000 2.392 199 V HA -0.305 3.818 4.120 0.005 0.000 0.249 199 V C 1.211 177.248 176.094 -0.095 0.000 1.059 199 V CA 2.192 64.469 62.300 -0.039 0.000 1.051 199 V CB -0.686 31.159 31.823 0.037 0.000 0.658 199 V HN 0.467 nan 8.190 nan 0.000 0.455 200 N N -0.180 118.478 118.700 -0.069 0.000 2.383 200 N HA 0.137 4.880 4.740 0.005 0.000 0.192 200 N C -0.095 175.378 175.510 -0.062 0.000 1.141 200 N CA 0.141 53.158 53.050 -0.054 0.000 0.851 200 N CB 0.228 38.698 38.487 -0.027 0.000 0.976 200 N HN 0.284 nan 8.380 nan 0.000 0.465 201 L N 2.188 123.351 121.223 -0.101 0.000 2.309 201 L HA 0.459 4.803 4.340 0.005 0.000 0.282 201 L C -2.001 174.801 176.870 -0.114 0.000 1.036 201 L CA -2.193 52.600 54.840 -0.078 0.000 0.806 201 L CB 1.388 43.413 42.059 -0.057 0.000 1.220 201 L HN -0.046 nan 8.230 nan 0.000 0.429 202 P HA 0.237 nan 4.420 nan 0.000 0.276 202 P C 1.006 178.268 177.300 -0.064 0.000 1.244 202 P CA -0.284 62.769 63.100 -0.078 0.000 0.801 202 P CB 1.215 32.876 31.700 -0.065 0.000 1.006 203 I N -0.233 120.300 120.570 -0.061 0.000 2.202 203 I HA -0.139 4.034 4.170 0.005 0.000 0.242 203 I C 1.209 177.359 176.117 0.055 0.000 1.091 203 I CA 1.447 62.741 61.300 -0.010 0.000 1.368 203 I CB -0.350 37.659 38.000 0.014 0.000 1.058 203 I HN 0.372 nan 8.210 nan 0.000 0.410 204 N N -0.197 118.506 118.700 0.004 0.000 2.653 204 N HA 0.273 5.016 4.740 0.005 0.000 0.294 204 N C 0.558 176.061 175.510 -0.013 0.000 1.305 204 N CA -0.103 52.958 53.050 0.018 0.000 0.827 204 N CB 1.197 39.573 38.487 -0.184 0.000 1.415 204 N HN -0.007 nan 8.380 nan 0.000 0.546 205 G N -0.432 108.414 108.800 0.076 0.000 3.042 205 G HA2 -0.104 3.859 3.960 0.005 0.000 0.212 205 G HA3 -0.104 3.859 3.960 0.005 0.000 0.212 205 G C 0.577 175.457 174.900 -0.032 0.000 1.166 205 G CA -0.006 45.100 45.100 0.011 0.000 0.767 205 G HN 0.615 nan 8.290 nan 0.000 0.546 206 N N -0.611 118.014 118.700 -0.125 0.000 2.204 206 N HA 0.207 4.950 4.740 0.005 0.000 0.219 206 N C 1.359 176.744 175.510 -0.208 0.000 1.151 206 N CA 0.059 53.016 53.050 -0.155 0.000 0.867 206 N CB 0.119 38.488 38.487 -0.197 0.000 1.043 206 N HN 0.250 nan 8.380 nan 0.000 0.516 207 G N 0.186 108.865 108.800 -0.201 0.000 2.162 207 G HA2 -0.317 3.646 3.960 0.005 0.000 0.260 207 G HA3 -0.317 3.646 3.960 0.005 0.000 0.260 207 G C -0.313 174.421 174.900 -0.277 0.000 0.976 207 G CA 0.455 45.437 45.100 -0.196 0.000 0.655 207 G HN 0.495 nan 8.290 nan 0.000 0.533 208 K N 0.261 120.422 120.400 -0.398 0.000 2.123 208 K HA 0.661 4.984 4.320 0.005 0.000 0.259 208 K C 0.431 176.764 176.600 -0.446 0.000 0.960 208 K CA -0.346 55.594 56.287 -0.578 0.000 0.872 208 K CB 1.342 33.309 32.500 -0.890 0.000 1.079 208 K HN 0.651 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.577 119.800 -0.371 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.734 55.803 -0.115 0.000 1.022 209 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481