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 1fng_1_D DATA FIRST_RESID 1 DATA SEQUENCE GGGRPWFLEY CKSEcHFYNG TQRVRLLVRY FYNLEENLRF DSDVGEFRAV DATA SEQUENCE TELGRPDAEN WNSQPEFLEQ KRAEVDTVcR HNYEIFDNFL VPRRVEPTVT DATA SEQUENCE VYPTKTQPLE HHNLLVcSVS DFYPGNIEVR WFRNGKEEKT GIVSTGLVRN DATA SEQUENCE GDWTFQTLVM LETVPQSGEV YTcQVEHPSL TDPVTVEW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.822 174.900 -0.131 0.000 0.946 1 G CA 0.000 45.034 45.100 -0.111 0.000 0.502 2 G N -1.308 107.432 108.800 -0.099 0.000 3.099 2 G HA2 0.708 4.668 3.960 -0.000 0.000 0.151 2 G HA3 0.708 4.668 3.960 -0.000 0.000 0.151 2 G C 0.940 175.787 174.900 -0.088 0.000 1.265 2 G CA 0.223 45.262 45.100 -0.102 0.000 0.981 2 G HN 2.333 nan 8.290 nan 0.000 0.601 3 G N -0.977 107.777 108.800 -0.075 0.000 2.207 3 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.216 3 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.216 3 G C 0.384 175.245 174.900 -0.065 0.000 1.053 3 G CA 0.489 45.551 45.100 -0.063 0.000 0.764 3 G HN 0.686 nan 8.290 nan 0.000 0.495 4 R N 0.130 120.659 120.500 0.047 0.000 2.652 4 R HA 0.007 4.347 4.340 -0.000 0.000 0.266 4 R C -1.795 174.561 176.300 0.093 0.000 0.866 4 R CA 0.311 56.442 56.100 0.052 0.000 1.107 4 R CB 0.056 30.374 30.300 0.029 0.000 0.884 4 R HN 0.223 nan 8.270 nan 0.000 0.421 5 P HA 0.096 nan 4.420 nan 0.000 0.271 5 P C -1.036 176.152 177.300 -0.186 0.000 1.216 5 P CA 0.041 63.067 63.100 -0.122 0.000 0.776 5 P CB 0.396 32.054 31.700 -0.069 0.000 0.881 6 W N 1.897 122.735 121.300 -0.770 0.000 3.083 6 W HA 0.621 5.281 4.660 -0.000 0.000 0.333 6 W C -2.439 173.413 176.519 -1.112 0.000 1.217 6 W CA -1.073 55.864 57.345 -0.680 0.000 1.170 6 W CB 0.434 29.704 29.460 -0.317 0.000 1.437 6 W HN 0.143 nan 8.180 nan 0.000 0.557 7 F N 2.725 122.750 119.950 0.124 0.000 2.585 7 F HA 0.544 5.070 4.527 -0.000 0.000 0.319 7 F C -0.862 175.027 175.800 0.149 0.000 1.165 7 F CA -0.889 57.092 58.000 -0.030 0.000 0.949 7 F CB 1.840 40.894 39.000 0.090 0.000 1.218 7 F HN 0.199 nan 8.300 nan 0.000 0.453 8 L N 3.049 124.396 121.223 0.206 0.000 2.409 8 L HA 0.712 5.052 4.340 -0.000 0.000 0.272 8 L C -0.998 176.104 176.870 0.387 0.000 0.980 8 L CA -0.484 54.552 54.840 0.325 0.000 0.826 8 L CB 1.833 44.145 42.059 0.423 0.000 1.268 8 L HN 0.582 nan 8.230 nan 0.000 0.407 9 E N 3.846 124.288 120.200 0.404 0.000 2.129 9 E HA 0.395 4.745 4.350 -0.000 0.000 0.268 9 E C -2.142 174.730 176.600 0.453 0.000 0.900 9 E CA -0.261 56.403 56.400 0.441 0.000 0.755 9 E CB 0.897 30.810 29.700 0.355 0.000 1.117 9 E HN 0.453 nan 8.360 nan 0.000 0.410 10 Y N 4.588 125.085 120.300 0.328 0.000 2.386 10 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 10 Y C -1.777 174.303 175.900 0.300 0.000 1.002 10 Y CA -1.826 56.434 58.100 0.268 0.000 1.068 10 Y CB 1.113 39.709 38.460 0.226 0.000 1.203 10 Y HN 0.722 nan 8.280 nan 0.000 0.443 11 C N 7.612 126.950 119.300 0.063 0.000 2.441 11 C HA 0.691 5.150 4.460 -0.000 0.000 0.318 11 C C -1.384 173.461 174.990 -0.240 0.000 1.222 11 C CA -0.646 58.218 59.018 -0.257 0.000 1.474 11 C CB 0.411 27.909 27.740 -0.402 0.000 2.125 11 C HN 0.930 nan 8.230 nan 0.000 0.479 12 K N 4.245 124.503 120.400 -0.238 0.000 2.358 12 K HA 0.466 4.785 4.320 -0.000 0.000 0.260 12 K C -0.714 175.859 176.600 -0.046 0.000 0.956 12 K CA -0.053 56.172 56.287 -0.104 0.000 0.834 12 K CB 1.868 34.334 32.500 -0.057 0.000 1.102 12 K HN 0.681 nan 8.250 nan 0.000 0.431 13 S N 2.938 118.632 115.700 -0.010 0.000 2.448 13 S HA 0.206 4.675 4.470 -0.000 0.000 0.320 13 S C -0.789 173.831 174.600 0.034 0.000 1.071 13 S CA -0.813 57.398 58.200 0.018 0.000 1.113 13 S CB 0.797 64.008 63.200 0.019 0.000 0.972 13 S HN 0.438 nan 8.310 nan 0.000 0.465 14 E N 1.397 121.623 120.200 0.044 0.000 2.171 14 E HA 0.405 4.754 4.350 -0.000 0.000 0.271 14 E C -1.079 175.479 176.600 -0.070 0.000 0.916 14 E CA -0.698 55.687 56.400 -0.024 0.000 0.774 14 E CB 1.288 30.982 29.700 -0.011 0.000 1.128 14 E HN 0.413 nan 8.360 nan 0.000 0.403 15 c N 3.108 121.596 118.600 -0.186 0.000 2.281 15 c HA 0.297 4.867 4.570 -0.000 0.000 0.325 15 c C -0.205 173.494 174.090 -0.652 0.000 1.282 15 c CA -0.657 55.462 56.329 -0.350 0.000 1.640 15 c CB -0.480 41.866 42.510 -0.273 0.000 2.288 15 c HN 0.680 nan 8.230 nan 0.000 0.507 16 H N 2.814 121.555 119.070 -0.547 0.000 2.581 16 H HA 0.281 4.837 4.556 -0.000 0.000 0.308 16 H C -0.949 173.948 175.328 -0.717 0.000 1.040 16 H CA -0.063 55.667 56.048 -0.530 0.000 1.231 16 H CB 0.766 30.269 29.762 -0.433 0.000 1.396 16 H HN 0.560 nan 8.280 nan 0.000 0.467 17 F N 2.843 122.685 119.950 -0.181 0.000 2.350 17 F HA 0.115 4.642 4.527 -0.000 0.000 0.365 17 F C 0.632 176.312 175.800 -0.199 0.000 1.122 17 F CA -0.602 57.294 58.000 -0.174 0.000 1.139 17 F CB 0.365 39.234 39.000 -0.217 0.000 1.220 17 F HN 0.546 nan 8.300 nan 0.000 0.499 18 Y N 0.938 121.298 120.300 0.100 0.000 2.457 18 Y HA -0.043 4.506 4.550 -0.000 0.000 0.292 18 Y C 1.039 176.980 175.900 0.067 0.000 1.125 18 Y CA 0.531 58.675 58.100 0.073 0.000 1.254 18 Y CB 0.081 38.560 38.460 0.032 0.000 1.012 18 Y HN 0.537 nan 8.280 nan 0.000 0.555 19 N N -0.390 118.418 118.700 0.181 0.000 3.304 19 N HA 0.259 4.999 4.740 -0.000 0.000 0.187 19 N C -0.078 175.446 175.510 0.022 0.000 1.482 19 N CA 0.625 53.737 53.050 0.103 0.000 0.785 19 N CB -0.223 38.324 38.487 0.100 0.000 1.619 19 N HN 0.328 nan 8.380 nan 0.000 0.624 20 G N 1.215 109.957 108.800 -0.097 0.000 2.574 20 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.282 20 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.282 20 G C 0.929 175.616 174.900 -0.355 0.000 1.257 20 G CA 0.750 45.557 45.100 -0.489 0.000 0.956 20 G HN 1.118 nan 8.290 nan 0.000 0.560 21 T N -1.696 112.681 114.554 -0.294 0.000 3.160 21 T HA 0.154 4.504 4.350 -0.000 0.000 0.257 21 T C 1.916 176.635 174.700 0.032 0.000 1.147 21 T CA 1.719 63.795 62.100 -0.040 0.000 1.064 21 T CB 0.201 69.080 68.868 0.018 0.000 0.949 21 T HN 0.512 nan 8.240 nan 0.000 0.526 22 Q N 1.266 121.079 119.800 0.023 0.000 2.079 22 Q HA 0.119 4.459 4.340 -0.000 0.000 0.200 22 Q C 1.154 177.188 176.000 0.056 0.000 0.974 22 Q CA 1.155 56.983 55.803 0.041 0.000 0.840 22 Q CB 0.041 28.801 28.738 0.038 0.000 0.898 22 Q HN 0.570 nan 8.270 nan 0.000 0.430 23 R N 0.094 120.647 120.500 0.088 0.000 2.502 23 R HA 0.490 4.830 4.340 -0.000 0.000 0.298 23 R C -1.746 174.654 176.300 0.166 0.000 1.018 23 R CA -0.168 55.999 56.100 0.111 0.000 0.899 23 R CB 1.432 31.797 30.300 0.108 0.000 1.181 23 R HN -0.137 nan 8.270 nan 0.000 0.444 24 V N 4.169 124.144 119.914 0.102 0.000 2.789 24 V HA 0.581 4.700 4.120 -0.000 0.000 0.311 24 V C -0.586 175.526 176.094 0.030 0.000 1.073 24 V CA -0.924 61.378 62.300 0.002 0.000 0.921 24 V CB 2.072 33.845 31.823 -0.084 0.000 1.009 24 V HN 0.685 nan 8.190 nan 0.000 0.426 25 R N 3.107 123.616 120.500 0.015 0.000 2.561 25 R HA 0.720 5.060 4.340 -0.000 0.000 0.297 25 R C -1.941 174.376 176.300 0.028 0.000 0.969 25 R CA -0.724 55.414 56.100 0.063 0.000 0.879 25 R CB 1.855 32.261 30.300 0.178 0.000 1.178 25 R HN 0.600 nan 8.270 nan 0.000 0.445 26 L N 5.262 126.514 121.223 0.047 0.000 2.307 26 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 26 L C -1.779 175.171 176.870 0.134 0.000 1.023 26 L CA -0.639 54.250 54.840 0.082 0.000 0.810 26 L CB 1.510 43.625 42.059 0.094 0.000 1.231 26 L HN 0.640 nan 8.230 nan 0.000 0.423 27 L N 6.298 127.621 121.223 0.167 0.000 2.441 27 L HA 0.638 4.978 4.340 -0.000 0.000 0.270 27 L C -1.413 175.551 176.870 0.157 0.000 0.973 27 L CA -0.260 54.672 54.840 0.153 0.000 0.842 27 L CB 1.952 44.090 42.059 0.131 0.000 1.239 27 L HN 0.390 nan 8.230 nan 0.000 0.406 28 V N 5.575 125.602 119.914 0.187 0.000 2.435 28 V HA 0.637 4.757 4.120 -0.000 0.000 0.290 28 V C -0.111 176.077 176.094 0.157 0.000 1.030 28 V CA -0.566 61.828 62.300 0.157 0.000 0.881 28 V CB 1.685 33.647 31.823 0.232 0.000 0.983 28 V HN 0.704 nan 8.190 nan 0.000 0.445 29 R N 3.664 124.176 120.500 0.019 0.000 2.513 29 R HA 0.577 4.916 4.340 -0.000 0.000 0.301 29 R C -1.800 174.333 176.300 -0.278 0.000 0.968 29 R CA -0.661 55.390 56.100 -0.082 0.000 0.872 29 R CB 1.954 32.208 30.300 -0.077 0.000 1.177 29 R HN 0.600 nan 8.270 nan 0.000 0.444 30 Y N 2.307 122.452 120.300 -0.258 0.000 2.341 30 Y HA 0.452 5.001 4.550 -0.000 0.000 0.337 30 Y C -0.414 175.253 175.900 -0.388 0.000 1.014 30 Y CA -0.550 57.471 58.100 -0.133 0.000 1.111 30 Y CB 1.165 39.657 38.460 0.054 0.000 1.194 30 Y HN 0.391 nan 8.280 nan 0.000 0.462 31 F N 2.571 122.660 119.950 0.231 0.000 2.540 31 F HA 0.369 4.896 4.527 -0.000 0.000 0.317 31 F C -1.007 175.010 175.800 0.362 0.000 1.104 31 F CA -1.347 56.811 58.000 0.263 0.000 0.913 31 F CB 1.370 40.529 39.000 0.265 0.000 1.170 31 F HN 0.316 nan 8.300 nan 0.000 0.450 32 Y N 4.156 124.651 120.300 0.325 0.000 2.328 32 Y HA 0.432 4.982 4.550 -0.000 0.000 0.333 32 Y C 0.363 176.361 175.900 0.163 0.000 0.958 32 Y CA -1.178 57.055 58.100 0.221 0.000 1.167 32 Y CB 0.192 38.727 38.460 0.124 0.000 1.151 32 Y HN 0.814 nan 8.280 nan 0.000 0.470 33 N N 2.328 120.845 118.700 -0.305 0.000 1.347 33 N HA -0.362 4.378 4.740 -0.000 0.000 0.141 33 N C 0.416 175.973 175.510 0.078 0.000 0.677 33 N CA 2.821 55.592 53.050 -0.464 0.000 1.016 33 N CB -1.060 36.740 38.487 -1.146 0.000 1.268 33 N HN 0.720 nan 8.380 nan 0.000 0.487 34 L N 0.820 122.068 121.223 0.041 0.000 2.607 34 L HA 0.244 4.583 4.340 -0.000 0.000 0.228 34 L C -0.275 176.743 176.870 0.246 0.000 1.123 34 L CA 0.256 55.223 54.840 0.212 0.000 0.890 34 L CB -0.191 41.977 42.059 0.183 0.000 1.103 34 L HN 0.282 nan 8.230 nan 0.000 0.468 35 E N 1.247 121.587 120.200 0.234 0.000 2.145 35 E HA 0.223 4.573 4.350 -0.000 0.000 0.270 35 E C -0.699 176.059 176.600 0.264 0.000 0.906 35 E CA -0.382 56.161 56.400 0.239 0.000 0.761 35 E CB 1.966 31.761 29.700 0.157 0.000 1.116 35 E HN 0.075 nan 8.360 nan 0.000 0.408 36 E N 2.495 122.805 120.200 0.183 0.000 2.290 36 E HA -0.007 4.343 4.350 -0.000 0.000 0.277 36 E C 0.195 176.754 176.600 -0.067 0.000 1.035 36 E CA 0.091 56.368 56.400 -0.206 0.000 0.873 36 E CB 0.400 29.923 29.700 -0.295 0.000 1.029 36 E HN 0.571 nan 8.360 nan 0.000 0.419 37 N N 3.981 122.647 118.700 -0.055 0.000 2.193 37 N HA 0.149 4.888 4.740 -0.000 0.000 0.210 37 N C -0.662 174.843 175.510 -0.008 0.000 1.215 37 N CA -0.347 52.704 53.050 0.000 0.000 0.901 37 N CB 0.596 39.106 38.487 0.039 0.000 1.060 37 N HN 0.287 nan 8.380 nan 0.000 0.508 38 L N 0.249 121.483 121.223 0.019 0.000 2.582 38 L HA 0.611 4.951 4.340 -0.000 0.000 0.257 38 L C -1.779 175.217 176.870 0.211 0.000 0.974 38 L CA -0.681 54.211 54.840 0.087 0.000 0.851 38 L CB 1.809 43.868 42.059 0.001 0.000 1.424 38 L HN 0.365 nan 8.230 nan 0.000 0.412 39 R N 2.247 122.902 120.500 0.259 0.000 2.710 39 R HA 0.678 5.018 4.340 -0.000 0.000 0.270 39 R C -2.066 174.420 176.300 0.310 0.000 1.021 39 R CA -0.768 55.502 56.100 0.283 0.000 0.889 39 R CB 1.546 31.912 30.300 0.109 0.000 1.243 39 R HN 0.491 nan 8.270 nan 0.000 0.464 40 F N 2.048 122.039 119.950 0.068 0.000 2.577 40 F HA 0.357 4.884 4.527 -0.001 0.000 0.344 40 F C -1.388 174.331 175.800 -0.135 0.000 1.145 40 F CA -0.771 57.102 58.000 -0.212 0.000 0.996 40 F CB 1.688 40.352 39.000 -0.560 0.000 1.248 40 F HN 0.657 nan 8.300 nan 0.000 0.447 41 D N 3.237 123.338 120.400 -0.498 0.000 2.303 41 D HA 0.166 4.806 4.640 -0.000 0.000 0.236 41 D C 0.920 176.904 176.300 -0.526 0.000 1.068 41 D CA -0.068 53.742 54.000 -0.318 0.000 0.830 41 D CB 1.979 42.648 40.800 -0.218 0.000 1.109 41 D HN 0.546 nan 8.370 nan 0.000 0.496 42 S N 2.621 118.169 115.700 -0.254 0.000 2.469 42 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 42 S C 1.033 175.519 174.600 -0.190 0.000 0.998 42 S CA 0.665 58.754 58.200 -0.186 0.000 0.957 42 S CB 0.050 63.268 63.200 0.029 0.000 0.764 42 S HN 0.471 nan 8.310 nan 0.000 0.514 43 D N 1.045 121.342 120.400 -0.172 0.000 2.312 43 D HA 0.064 4.704 4.640 -0.000 0.000 0.211 43 D C 1.809 178.009 176.300 -0.166 0.000 0.964 43 D CA 0.540 54.459 54.000 -0.136 0.000 0.877 43 D CB 0.059 40.794 40.800 -0.109 0.000 0.924 43 D HN 0.402 nan 8.370 nan 0.000 0.515 44 V N -0.499 119.262 119.914 -0.254 0.000 2.575 44 V HA 0.173 4.293 4.120 -0.000 0.000 0.242 44 V C 1.951 177.878 176.094 -0.279 0.000 1.045 44 V CA 1.209 63.359 62.300 -0.249 0.000 1.065 44 V CB 0.018 31.671 31.823 -0.282 0.000 0.717 44 V HN 0.327 nan 8.190 nan 0.000 0.467 45 G N 0.207 108.728 108.800 -0.465 0.000 2.175 45 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 45 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 45 G C 0.042 174.738 174.900 -0.339 0.000 0.982 45 G CA 0.380 45.266 45.100 -0.357 0.000 0.641 45 G HN 0.527 nan 8.290 nan 0.000 0.527 46 E N -1.260 118.658 120.200 -0.469 0.000 2.446 46 E HA 0.629 4.979 4.350 -0.000 0.000 0.276 46 E C -0.906 175.543 176.600 -0.252 0.000 0.969 46 E CA -1.132 55.172 56.400 -0.162 0.000 0.800 46 E CB 1.250 30.959 29.700 0.014 0.000 1.341 46 E HN 0.032 nan 8.360 nan 0.000 0.460 47 F N 1.097 121.157 119.950 0.183 0.000 2.418 47 F HA 0.328 4.855 4.527 -0.001 0.000 0.341 47 F C 0.747 176.588 175.800 0.069 0.000 1.120 47 F CA -0.055 58.075 58.000 0.216 0.000 1.232 47 F CB 0.636 39.846 39.000 0.349 0.000 1.175 47 F HN -0.045 nan 8.300 nan 0.000 0.569 48 R N 1.615 122.243 120.500 0.213 0.000 2.538 48 R HA 0.524 4.864 4.340 -0.000 0.000 0.292 48 R C -0.955 175.394 176.300 0.082 0.000 1.008 48 R CA -1.086 55.072 56.100 0.097 0.000 0.896 48 R CB 1.764 32.076 30.300 0.019 0.000 1.187 48 R HN 0.714 nan 8.270 nan 0.000 0.440 49 A N 2.324 125.168 122.820 0.040 0.000 2.477 49 A HA 0.235 4.554 4.320 -0.000 0.000 0.246 49 A C 1.072 178.661 177.584 0.008 0.000 1.078 49 A CA -0.234 51.808 52.037 0.009 0.000 0.770 49 A CB 0.470 19.458 19.000 -0.020 0.000 1.011 49 A HN 0.508 nan 8.150 nan 0.000 0.494 50 V N 2.039 121.956 119.914 0.005 0.000 2.685 50 V HA 0.061 4.181 4.120 -0.000 0.000 0.244 50 V C 1.342 177.438 176.094 0.004 0.000 1.054 50 V CA 2.004 64.306 62.300 0.003 0.000 1.076 50 V CB -0.433 31.386 31.823 -0.008 0.000 0.725 50 V HN 1.079 nan 8.190 nan 0.000 0.467 51 T N -4.324 110.230 114.554 0.000 0.000 2.865 51 T HA 0.375 4.725 4.350 -0.000 0.000 0.294 51 T C 0.513 175.206 174.700 -0.012 0.000 1.119 51 T CA -0.585 61.517 62.100 0.005 0.000 1.007 51 T CB 2.080 70.962 68.868 0.023 0.000 1.225 51 T HN -0.069 nan 8.240 nan 0.000 0.515 52 E N -0.053 120.140 120.200 -0.011 0.000 2.160 52 E HA -0.071 4.278 4.350 -0.000 0.000 0.195 52 E C 1.784 178.355 176.600 -0.048 0.000 0.991 52 E CA 0.629 57.012 56.400 -0.028 0.000 0.810 52 E CB -0.369 29.319 29.700 -0.021 0.000 0.742 52 E HN 0.516 nan 8.360 nan 0.000 0.466 53 L N 0.205 121.406 121.223 -0.037 0.000 2.265 53 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 53 L C 1.939 178.741 176.870 -0.113 0.000 1.117 53 L CA 1.749 56.549 54.840 -0.067 0.000 0.782 53 L CB -0.508 41.539 42.059 -0.021 0.000 0.914 53 L HN 0.126 nan 8.230 nan 0.000 0.441 54 G N -2.116 106.625 108.800 -0.097 0.000 2.986 54 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.213 54 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.213 54 G C 1.677 176.472 174.900 -0.176 0.000 1.156 54 G CA 0.148 45.157 45.100 -0.152 0.000 0.763 54 G HN 0.272 nan 8.290 nan 0.000 0.547 55 R N 0.874 121.298 120.500 -0.126 0.000 2.091 55 R HA -0.083 4.256 4.340 -0.000 0.000 0.238 55 R C -0.347 175.857 176.300 -0.160 0.000 1.136 55 R CA 1.598 57.630 56.100 -0.113 0.000 0.959 55 R CB -0.634 29.620 30.300 -0.076 0.000 0.856 55 R HN 0.262 nan 8.270 nan 0.000 0.437 56 P HA -0.118 nan 4.420 nan 0.000 0.217 56 P C 0.250 177.342 177.300 -0.346 0.000 1.150 56 P CA 1.316 64.282 63.100 -0.224 0.000 0.832 56 P CB -0.010 31.561 31.700 -0.215 0.000 0.787 57 D N -0.682 119.421 120.400 -0.495 0.000 2.144 57 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 57 D C 1.981 177.834 176.300 -0.744 0.000 0.978 57 D CA 1.378 54.836 54.000 -0.904 0.000 0.833 57 D CB -0.642 39.446 40.800 -1.187 0.000 0.961 57 D HN 0.071 nan 8.370 nan 0.000 0.470 58 A N 1.461 124.060 122.820 -0.368 0.000 1.877 58 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 58 A C 2.089 179.654 177.584 -0.032 0.000 1.186 58 A CA 1.448 53.434 52.037 -0.086 0.000 0.620 58 A CB -0.562 18.448 19.000 0.016 0.000 0.822 58 A HN 0.191 nan 8.150 nan 0.000 0.443 59 E N -0.447 119.702 120.200 -0.085 0.000 2.110 59 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 59 E C 2.010 178.589 176.600 -0.034 0.000 0.988 59 E CA 1.164 57.541 56.400 -0.039 0.000 0.804 59 E CB -0.235 29.430 29.700 -0.059 0.000 0.745 59 E HN 0.664 nan 8.360 nan 0.000 0.458 60 N N 0.541 119.163 118.700 -0.130 0.000 2.062 60 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 60 N C 1.428 176.994 175.510 0.093 0.000 1.042 60 N CA 1.355 54.350 53.050 -0.092 0.000 0.845 60 N CB -0.251 38.086 38.487 -0.249 0.000 1.024 60 N HN 0.175 nan 8.380 nan 0.000 0.424 61 W N 1.132 122.394 121.300 -0.064 0.000 2.374 61 W HA 0.099 4.758 4.660 -0.000 0.000 0.288 61 W C 1.617 178.256 176.519 0.199 0.000 1.218 61 W CA 0.391 57.763 57.345 0.045 0.000 1.245 61 W CB -1.325 28.000 29.460 -0.224 0.000 1.126 61 W HN 0.194 nan 8.180 nan 0.000 0.545 62 N N 0.023 118.953 118.700 0.382 0.000 2.573 62 N HA -0.110 4.629 4.740 -0.000 0.000 0.187 62 N C 1.593 177.234 175.510 0.218 0.000 1.107 62 N CA 1.409 54.654 53.050 0.324 0.000 0.918 62 N CB -0.441 38.195 38.487 0.248 0.000 0.966 62 N HN 0.120 nan 8.380 nan 0.000 0.448 63 S N -0.969 114.846 115.700 0.191 0.000 2.577 63 S HA 0.144 4.614 4.470 -0.000 0.000 0.219 63 S C 0.453 175.142 174.600 0.148 0.000 0.962 63 S CA -0.304 57.976 58.200 0.134 0.000 0.921 63 S CB 0.090 63.344 63.200 0.090 0.000 0.789 63 S HN 0.131 nan 8.310 nan 0.000 0.497 64 Q N 2.222 122.151 119.800 0.215 0.000 2.626 64 Q HA 0.297 4.637 4.340 -0.000 0.000 0.239 64 Q C -1.900 174.230 176.000 0.216 0.000 1.101 64 Q CA -2.413 53.519 55.803 0.216 0.000 0.918 64 Q CB 1.459 30.366 28.738 0.282 0.000 1.151 64 Q HN 0.291 nan 8.270 nan 0.000 0.531 65 P HA -0.251 nan 4.420 nan 0.000 0.216 65 P C 0.404 177.770 177.300 0.109 0.000 1.153 65 P CA 1.523 64.693 63.100 0.117 0.000 0.858 65 P CB 0.441 32.191 31.700 0.083 0.000 0.789 66 E N -1.446 118.823 120.200 0.115 0.000 2.150 66 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 66 E C 2.010 178.698 176.600 0.147 0.000 0.985 66 E CA 0.620 57.081 56.400 0.102 0.000 0.814 66 E CB -0.588 29.163 29.700 0.085 0.000 0.752 66 E HN 0.208 nan 8.360 nan 0.000 0.466 67 F N 1.917 121.873 119.950 0.011 0.000 2.146 67 F HA -0.087 4.440 4.527 -0.001 0.000 0.298 67 F C 1.909 177.714 175.800 0.008 0.000 1.096 67 F CA 1.054 59.041 58.000 -0.022 0.000 1.275 67 F CB -0.340 38.627 39.000 -0.054 0.000 1.008 67 F HN -0.111 nan 8.300 nan 0.000 0.480 68 L N -0.022 121.185 121.223 -0.025 0.000 2.042 68 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 68 L C 2.556 179.374 176.870 -0.088 0.000 1.076 68 L CA 1.434 56.226 54.840 -0.080 0.000 0.749 68 L CB -0.787 41.335 42.059 0.105 0.000 0.893 68 L HN 0.100 nan 8.230 nan 0.000 0.432 69 E N -0.096 120.092 120.200 -0.020 0.000 2.085 69 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 69 E C 2.036 178.603 176.600 -0.054 0.000 0.994 69 E CA 1.275 57.667 56.400 -0.013 0.000 0.801 69 E CB -0.191 29.518 29.700 0.016 0.000 0.743 69 E HN 0.542 nan 8.360 nan 0.000 0.453 70 Q N 0.605 120.362 119.800 -0.073 0.000 2.050 70 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 70 Q C 1.956 177.842 176.000 -0.190 0.000 0.980 70 Q CA 1.281 57.033 55.803 -0.085 0.000 0.840 70 Q CB 0.161 28.892 28.738 -0.011 0.000 0.898 70 Q HN -0.037 nan 8.270 nan 0.000 0.424 71 K N 0.620 120.782 120.400 -0.397 0.000 2.026 71 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 71 K C 2.114 178.492 176.600 -0.370 0.000 1.048 71 K CA 1.427 57.356 56.287 -0.597 0.000 0.929 71 K CB -0.371 31.395 32.500 -1.223 0.000 0.713 71 K HN 0.277 nan 8.250 nan 0.000 0.439 72 R N 0.448 120.859 120.500 -0.149 0.000 2.105 72 R HA -0.068 4.272 4.340 -0.000 0.000 0.239 72 R C 2.227 178.529 176.300 0.003 0.000 1.135 72 R CA 1.312 57.443 56.100 0.053 0.000 0.967 72 R CB -0.388 29.960 30.300 0.079 0.000 0.861 72 R HN 0.196 nan 8.270 nan 0.000 0.442 73 A N 1.088 123.887 122.820 -0.035 0.000 2.119 73 A HA -0.118 4.201 4.320 -0.000 0.000 0.217 73 A C 1.572 179.146 177.584 -0.017 0.000 1.153 73 A CA 0.885 52.911 52.037 -0.017 0.000 0.692 73 A CB -0.193 18.795 19.000 -0.020 0.000 0.799 73 A HN 0.309 nan 8.150 nan 0.000 0.458 74 E N -0.420 119.752 120.200 -0.047 0.000 2.409 74 E HA -0.101 4.248 4.350 -0.000 0.000 0.198 74 E C 1.691 178.301 176.600 0.018 0.000 1.024 74 E CA 0.751 57.134 56.400 -0.028 0.000 0.861 74 E CB -0.226 29.432 29.700 -0.071 0.000 0.788 74 E HN 0.448 nan 8.360 nan 0.000 0.521 75 V N 1.361 121.290 119.914 0.024 0.000 2.594 75 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 75 V C 1.227 177.365 176.094 0.073 0.000 1.069 75 V CA 2.028 64.353 62.300 0.042 0.000 1.082 75 V CB -0.008 31.838 31.823 0.038 0.000 0.680 75 V HN 0.195 nan 8.190 nan 0.000 0.469 76 D N -0.449 119.990 120.400 0.065 0.000 2.414 76 D HA -0.029 4.611 4.640 -0.000 0.000 0.237 76 D C 2.240 178.601 176.300 0.101 0.000 0.975 76 D CA 1.719 55.770 54.000 0.086 0.000 0.917 76 D CB -0.430 40.405 40.800 0.060 0.000 1.061 76 D HN 0.645 nan 8.370 nan 0.000 0.480 77 T N -1.013 113.571 114.554 0.051 0.000 2.962 77 T HA -0.011 4.339 4.350 -0.000 0.000 0.270 77 T C 1.891 176.604 174.700 0.022 0.000 1.088 77 T CA 0.854 62.957 62.100 0.005 0.000 1.127 77 T CB -0.066 68.776 68.868 -0.043 0.000 0.883 77 T HN -0.057 nan 8.240 nan 0.000 0.493 78 V N -0.492 119.475 119.914 0.089 0.000 3.001 78 V HA 0.103 4.223 4.120 -0.000 0.000 0.228 78 V C 2.900 179.128 176.094 0.224 0.000 1.204 78 V CA 0.289 62.670 62.300 0.135 0.000 1.247 78 V CB -0.508 31.367 31.823 0.087 0.000 1.093 78 V HN 0.497 nan 8.190 nan 0.000 0.504 79 c N 0.769 119.495 118.600 0.209 0.000 2.440 79 c HA -0.150 4.420 4.570 -0.000 0.000 0.282 79 c C 2.912 177.287 174.090 0.475 0.000 1.223 79 c CA 1.364 57.890 56.329 0.327 0.000 1.744 79 c CB -1.111 41.475 42.510 0.127 0.000 2.061 79 c HN 0.475 nan 8.230 nan 0.000 0.456 80 R N -0.437 120.270 120.500 0.346 0.000 2.081 80 R HA -0.161 4.178 4.340 -0.000 0.000 0.235 80 R C 2.143 178.582 176.300 0.232 0.000 1.131 80 R CA 1.965 58.251 56.100 0.310 0.000 0.960 80 R CB -0.721 29.700 30.300 0.202 0.000 0.856 80 R HN 0.731 nan 8.270 nan 0.000 0.436 81 H N 1.176 120.314 119.070 0.113 0.000 2.289 81 H HA -0.112 4.444 4.556 -0.000 0.000 0.296 81 H C 1.708 177.020 175.328 -0.028 0.000 1.091 81 H CA 2.194 58.266 56.048 0.040 0.000 1.274 81 H CB -0.052 29.724 29.762 0.024 0.000 1.364 81 H HN 0.108 nan 8.280 nan 0.000 0.490 82 N N -0.595 118.093 118.700 -0.020 0.000 2.216 82 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 82 N C 1.704 176.963 175.510 -0.417 0.000 1.017 82 N CA 1.179 54.038 53.050 -0.318 0.000 0.861 82 N CB -0.734 37.710 38.487 -0.071 0.000 0.986 82 N HN 0.464 nan 8.380 nan 0.000 0.428 83 Y N 1.969 122.164 120.300 -0.175 0.000 2.165 83 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 83 Y C 2.001 177.764 175.900 -0.229 0.000 1.155 83 Y CA 1.679 59.620 58.100 -0.264 0.000 1.164 83 Y CB -0.073 38.073 38.460 -0.524 0.000 0.978 83 Y HN 0.124 nan 8.280 nan 0.000 0.513 84 E N -0.106 120.044 120.200 -0.083 0.000 2.204 84 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 84 E C 2.106 178.581 176.600 -0.208 0.000 0.990 84 E CA 1.457 57.792 56.400 -0.108 0.000 0.821 84 E CB -0.159 29.500 29.700 -0.067 0.000 0.750 84 E HN 0.571 nan 8.360 nan 0.000 0.477 85 I N -0.134 120.228 120.570 -0.346 0.000 2.277 85 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 85 I C 1.603 177.677 176.117 -0.072 0.000 1.094 85 I CA 0.700 61.827 61.300 -0.288 0.000 1.393 85 I CB -0.095 37.607 38.000 -0.497 0.000 1.078 85 I HN 0.062 nan 8.210 nan 0.000 0.417 86 F N 0.897 120.759 119.950 -0.146 0.000 2.293 86 F HA -0.172 4.354 4.527 -0.001 0.000 0.300 86 F C 2.088 177.597 175.800 -0.485 0.000 1.086 86 F CA 0.892 58.657 58.000 -0.392 0.000 1.375 86 F CB -1.121 37.605 39.000 -0.457 0.000 1.045 86 F HN 0.138 nan 8.300 nan 0.000 0.516 87 D N -0.037 120.158 120.400 -0.341 0.000 2.351 87 D HA -0.146 4.494 4.640 -0.000 0.000 0.216 87 D C 1.609 177.846 176.300 -0.105 0.000 0.968 87 D CA 0.872 54.665 54.000 -0.345 0.000 0.899 87 D CB -0.240 40.353 40.800 -0.345 0.000 0.907 87 D HN 0.072 nan 8.370 nan 0.000 0.514 88 N N -0.830 117.887 118.700 0.028 0.000 2.424 88 N HA -0.002 4.738 4.740 -0.000 0.000 0.178 88 N C 0.722 176.386 175.510 0.257 0.000 1.060 88 N CA 0.616 53.747 53.050 0.135 0.000 0.901 88 N CB 0.256 38.828 38.487 0.142 0.000 0.979 88 N HN 0.465 nan 8.380 nan 0.000 0.451 89 F N -2.900 117.010 119.950 -0.066 0.000 2.897 89 F HA 0.382 4.909 4.527 -0.000 0.000 0.377 89 F C 1.257 176.984 175.800 -0.123 0.000 0.917 89 F CA -0.382 57.564 58.000 -0.090 0.000 1.079 89 F CB -0.194 38.741 39.000 -0.107 0.000 1.068 89 F HN -0.238 nan 8.300 nan 0.000 0.581 90 L N 0.423 121.193 121.223 -0.754 0.000 2.130 90 L HA 0.082 4.422 4.340 -0.000 0.000 0.200 90 L C 2.380 179.152 176.870 -0.164 0.000 1.075 90 L CA 0.867 55.369 54.840 -0.564 0.000 0.768 90 L CB -0.698 40.953 42.059 -0.680 0.000 0.933 90 L HN 0.018 nan 8.230 nan 0.000 0.451 91 V N 1.013 120.825 119.914 -0.170 0.000 2.324 91 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 91 V C -0.034 176.084 176.094 0.039 0.000 1.060 91 V CA 2.168 64.439 62.300 -0.049 0.000 1.042 91 V CB -1.763 29.979 31.823 -0.136 0.000 0.650 91 V HN 0.443 nan 8.190 nan 0.000 0.450 92 P HA -0.059 nan 4.420 nan 0.000 0.245 92 P C 0.703 178.060 177.300 0.095 0.000 1.206 92 P CA 0.178 63.311 63.100 0.055 0.000 0.781 92 P CB -0.106 31.616 31.700 0.036 0.000 0.994 93 R N 1.701 122.256 120.500 0.093 0.000 2.537 93 R HA 0.046 4.386 4.340 -0.000 0.000 0.281 93 R C -0.307 176.169 176.300 0.293 0.000 0.988 93 R CA 0.563 56.727 56.100 0.107 0.000 1.077 93 R CB 0.146 30.400 30.300 -0.078 0.000 0.932 93 R HN 0.059 nan 8.270 nan 0.000 0.409 94 R N 3.317 123.961 120.500 0.241 0.000 2.510 94 R HA 0.308 4.648 4.340 -0.000 0.000 0.287 94 R C -1.610 174.847 176.300 0.262 0.000 1.084 94 R CA -0.762 55.527 56.100 0.315 0.000 0.934 94 R CB 2.390 32.827 30.300 0.229 0.000 1.201 94 R HN 0.319 nan 8.270 nan 0.000 0.431 95 V N 2.597 122.713 119.914 0.337 0.000 2.444 95 V HA 0.251 4.371 4.120 -0.000 0.000 0.294 95 V C 0.045 176.263 176.094 0.206 0.000 1.022 95 V CA -0.894 61.547 62.300 0.235 0.000 0.850 95 V CB 1.813 33.775 31.823 0.231 0.000 0.992 95 V HN 0.675 nan 8.190 nan 0.000 0.426 96 E N 6.582 126.859 120.200 0.127 0.000 2.384 96 E HA 0.192 4.542 4.350 -0.000 0.000 0.266 96 E C -2.254 174.362 176.600 0.028 0.000 1.012 96 E CA -1.336 55.096 56.400 0.053 0.000 0.901 96 E CB 0.917 30.648 29.700 0.052 0.000 0.967 96 E HN 0.474 nan 8.360 nan 0.000 0.435 97 P HA 0.036 nan 4.420 nan 0.000 0.275 97 P C -0.709 176.593 177.300 0.003 0.000 1.228 97 P CA -0.314 62.777 63.100 -0.015 0.000 0.786 97 P CB 0.942 32.479 31.700 -0.272 0.000 0.927 98 T N 1.744 116.333 114.554 0.058 0.000 2.795 98 T HA 0.367 4.716 4.350 -0.000 0.000 0.282 98 T C -0.128 174.595 174.700 0.037 0.000 0.980 98 T CA -0.304 61.825 62.100 0.047 0.000 1.012 98 T CB 0.587 69.496 68.868 0.067 0.000 0.936 98 T HN 0.110 nan 8.240 nan 0.000 0.457 99 V N 4.224 124.148 119.914 0.017 0.000 2.487 99 V HA 0.742 4.862 4.120 -0.000 0.000 0.298 99 V C 0.170 176.288 176.094 0.039 0.000 1.028 99 V CA -0.868 61.433 62.300 0.003 0.000 0.860 99 V CB 1.756 33.550 31.823 -0.049 0.000 0.991 99 V HN 1.104 nan 8.190 nan 0.000 0.427 100 T N 1.398 115.994 114.554 0.070 0.000 2.909 100 T HA 0.821 5.171 4.350 -0.000 0.000 0.299 100 T C -1.059 173.727 174.700 0.143 0.000 1.073 100 T CA -0.743 61.436 62.100 0.131 0.000 0.999 100 T CB 1.912 70.889 68.868 0.181 0.000 1.098 100 T HN 0.301 nan 8.240 nan 0.000 0.477 101 V N 3.219 123.241 119.914 0.181 0.000 2.604 101 V HA 0.841 4.960 4.120 -0.000 0.000 0.305 101 V C -1.267 174.938 176.094 0.184 0.000 1.043 101 V CA -0.893 61.482 62.300 0.125 0.000 0.888 101 V CB 1.229 33.180 31.823 0.213 0.000 0.995 101 V HN 1.097 nan 8.190 nan 0.000 0.429 102 Y N 3.748 124.020 120.300 -0.046 0.000 2.565 102 Y HA 0.800 5.350 4.550 -0.000 0.000 0.330 102 Y C -3.267 172.475 175.900 -0.262 0.000 1.150 102 Y CA -2.637 55.401 58.100 -0.104 0.000 1.055 102 Y CB 1.689 40.151 38.460 0.003 0.000 1.337 102 Y HN 0.446 nan 8.280 nan 0.000 0.457 103 P HA 0.346 nan 4.420 nan 0.000 0.282 103 P C -0.863 176.443 177.300 0.009 0.000 1.259 103 P CA -0.360 62.575 63.100 -0.276 0.000 0.826 103 P CB 1.932 33.461 31.700 -0.285 0.000 1.064 104 T N -1.138 113.386 114.554 -0.050 0.000 2.930 104 T HA 0.725 5.074 4.350 -0.000 0.000 0.313 104 T C -0.762 173.939 174.700 0.001 0.000 1.019 104 T CA -0.704 61.417 62.100 0.035 0.000 1.004 104 T CB 0.655 69.556 68.868 0.056 0.000 0.987 104 T HN 0.597 nan 8.240 nan 0.000 0.456 105 K N -0.457 119.956 120.400 0.021 0.000 2.842 105 K HA 0.506 4.826 4.320 -0.000 0.000 0.291 105 K C -1.074 175.542 176.600 0.025 0.000 1.089 105 K CA -0.736 55.561 56.287 0.015 0.000 0.883 105 K CB -0.162 32.339 32.500 0.002 0.000 1.423 105 K HN 0.562 nan 8.250 nan 0.000 0.368 106 T N -0.351 114.216 114.554 0.021 0.000 2.770 106 T HA 0.401 4.750 4.350 -0.000 0.000 0.283 106 T C 0.787 175.499 174.700 0.020 0.000 0.988 106 T CA -0.091 62.022 62.100 0.022 0.000 0.957 106 T CB 1.632 70.510 68.868 0.017 0.000 0.930 106 T HN 0.842 nan 8.240 nan 0.000 0.443 107 Q N 2.144 121.959 119.800 0.025 0.000 2.686 107 Q HA -0.221 4.119 4.340 -0.000 0.000 0.458 107 Q C -1.936 174.075 176.000 0.019 0.000 0.801 107 Q CA 2.904 58.721 55.803 0.023 0.000 1.005 107 Q CB -2.184 26.565 28.738 0.019 0.000 1.537 107 Q HN 0.711 nan 8.270 nan 0.000 1.090 108 P HA 0.170 nan 4.420 nan 0.000 0.293 108 P C 0.027 177.332 177.300 0.009 0.000 1.300 108 P CA 0.251 63.357 63.100 0.010 0.000 0.792 108 P CB 0.712 32.416 31.700 0.007 0.000 0.925 109 L N -0.127 121.100 121.223 0.006 0.000 2.513 109 L HA 0.204 4.544 4.340 -0.000 0.000 0.222 109 L C 0.706 177.579 176.870 0.004 0.000 1.096 109 L CA 0.178 55.022 54.840 0.006 0.000 0.857 109 L CB -0.593 41.468 42.059 0.004 0.000 1.026 109 L HN 0.158 nan 8.230 nan 0.000 0.469 110 E N 0.072 120.270 120.200 -0.004 0.000 4.234 110 E HA -0.403 3.946 4.350 -0.000 0.000 0.187 110 E C 1.220 177.810 176.600 -0.016 0.000 1.237 110 E CA 2.474 58.871 56.400 -0.004 0.000 2.362 110 E CB -1.135 28.568 29.700 0.004 0.000 1.813 110 E HN 0.757 nan 8.360 nan 0.000 0.402 111 H N 1.467 120.440 119.070 -0.162 0.000 2.323 111 H HA 0.247 4.803 4.556 -0.000 0.000 0.331 111 H C 0.381 175.399 175.328 -0.517 0.000 1.214 111 H CA 1.555 57.395 56.048 -0.347 0.000 1.824 111 H CB 0.392 30.001 29.762 -0.254 0.000 1.526 111 H HN 0.213 nan 8.280 nan 0.000 0.625 112 H N -0.100 118.919 119.070 -0.085 0.000 2.865 112 H HA 0.244 4.799 4.556 -0.001 0.000 0.362 112 H C -0.767 174.509 175.328 -0.087 0.000 1.114 112 H CA -0.742 55.208 56.048 -0.163 0.000 1.208 112 H CB 1.191 30.798 29.762 -0.258 0.000 1.727 112 H HN 0.645 nan 8.280 nan 0.000 0.534 113 N N 2.540 121.252 118.700 0.020 0.000 2.487 113 N HA 0.446 5.186 4.740 -0.000 0.000 0.292 113 N C -0.735 174.689 175.510 -0.143 0.000 1.108 113 N CA -0.727 52.291 53.050 -0.053 0.000 0.956 113 N CB 1.847 40.295 38.487 -0.064 0.000 1.176 113 N HN 0.231 nan 8.380 nan 0.000 0.484 114 L N 1.413 122.539 121.223 -0.162 0.000 2.307 114 L HA 0.347 4.687 4.340 -0.000 0.000 0.282 114 L C -0.524 176.119 176.870 -0.378 0.000 1.051 114 L CA -1.139 53.553 54.840 -0.246 0.000 0.804 114 L CB 1.389 43.352 42.059 -0.161 0.000 1.197 114 L HN 0.513 nan 8.230 nan 0.000 0.431 115 L N 4.616 125.514 121.223 -0.541 0.000 2.265 115 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 115 L C -0.442 176.167 176.870 -0.435 0.000 1.033 115 L CA -0.146 54.271 54.840 -0.705 0.000 0.814 115 L CB 1.479 42.879 42.059 -1.098 0.000 1.203 115 L HN 0.209 nan 8.230 nan 0.000 0.423 116 V N 4.748 124.391 119.914 -0.452 0.000 2.394 116 V HA 0.273 4.392 4.120 -0.000 0.000 0.282 116 V C -0.035 175.941 176.094 -0.196 0.000 1.031 116 V CA -0.613 61.459 62.300 -0.379 0.000 0.881 116 V CB 1.275 32.583 31.823 -0.859 0.000 0.982 116 V HN 0.912 nan 8.190 nan 0.000 0.451 117 c N 5.453 124.094 118.600 0.069 0.000 2.225 117 c HA 0.578 5.147 4.570 -0.000 0.000 0.323 117 c C 0.766 174.814 174.090 -0.071 0.000 1.164 117 c CA -0.406 55.877 56.329 -0.076 0.000 1.565 117 c CB -0.334 41.928 42.510 -0.412 0.000 2.124 117 c HN 0.945 nan 8.230 nan 0.000 0.461 118 S N 4.803 120.492 115.700 -0.018 0.000 2.452 118 S HA 0.639 5.109 4.470 -0.000 0.000 0.284 118 S C -0.576 174.059 174.600 0.059 0.000 1.171 118 S CA -0.360 57.884 58.200 0.074 0.000 1.064 118 S CB 0.512 63.838 63.200 0.210 0.000 0.967 118 S HN 0.719 nan 8.310 nan 0.000 0.484 119 V N 5.817 125.776 119.914 0.075 0.000 2.349 119 V HA 0.597 4.717 4.120 -0.000 0.000 0.284 119 V C 0.091 176.360 176.094 0.291 0.000 1.014 119 V CA -0.546 61.794 62.300 0.068 0.000 0.826 119 V CB 0.852 32.616 31.823 -0.098 0.000 1.009 119 V HN 0.989 nan 8.190 nan 0.000 0.431 120 S N 1.905 117.775 115.700 0.284 0.000 2.704 120 S HA 0.708 5.178 4.470 -0.000 0.000 0.296 120 S C -0.246 174.541 174.600 0.312 0.000 1.138 120 S CA -0.423 57.966 58.200 0.315 0.000 0.875 120 S CB 1.765 65.064 63.200 0.165 0.000 1.151 120 S HN 0.777 nan 8.310 nan 0.000 0.500 121 D N -0.278 120.212 120.400 0.150 0.000 2.697 121 D HA -0.147 4.492 4.640 -0.000 0.000 0.238 121 D C -0.523 175.894 176.300 0.194 0.000 1.152 121 D CA 1.380 55.443 54.000 0.105 0.000 0.666 121 D CB -1.803 39.054 40.800 0.096 0.000 1.037 121 D HN 0.646 nan 8.370 nan 0.000 0.423 122 F N -1.315 118.700 119.950 0.109 0.000 2.611 122 F HA 0.805 5.331 4.527 -0.001 0.000 0.324 122 F C -1.059 174.957 175.800 0.361 0.000 1.061 122 F CA -1.407 56.647 58.000 0.089 0.000 0.954 122 F CB 1.407 40.290 39.000 -0.194 0.000 1.301 122 F HN -0.077 nan 8.300 nan 0.000 0.482 123 Y N 2.000 122.593 120.300 0.488 0.000 2.474 123 Y HA 0.483 5.033 4.550 -0.001 0.000 0.326 123 Y C -2.953 173.287 175.900 0.567 0.000 1.160 123 Y CA -2.032 56.386 58.100 0.531 0.000 1.056 123 Y CB 2.385 41.044 38.460 0.331 0.000 1.330 123 Y HN 0.542 nan 8.280 nan 0.000 0.447 124 P HA 0.184 nan 4.420 nan 0.000 0.293 124 P C 0.372 177.608 177.300 -0.107 0.000 1.298 124 P CA 0.475 63.208 63.100 -0.611 0.000 0.757 124 P CB 0.941 32.361 31.700 -0.466 0.000 1.262 125 G N -0.714 107.793 108.800 -0.488 0.000 2.484 125 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.218 125 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.218 125 G C 0.650 175.382 174.900 -0.280 0.000 1.130 125 G CA -0.053 44.530 45.100 -0.862 0.000 0.784 125 G HN 0.515 nan 8.290 nan 0.000 0.543 126 N N 0.608 119.182 118.700 -0.211 0.000 2.414 126 N HA 0.221 4.961 4.740 -0.000 0.000 0.268 126 N C -0.884 174.566 175.510 -0.100 0.000 1.286 126 N CA 0.588 53.544 53.050 -0.157 0.000 0.896 126 N CB 1.508 39.890 38.487 -0.174 0.000 1.093 126 N HN 0.262 nan 8.380 nan 0.000 0.480 127 I N 0.660 121.184 120.570 -0.077 0.000 2.984 127 I HA 0.193 4.363 4.170 -0.000 0.000 0.303 127 I C -1.567 174.493 176.117 -0.096 0.000 1.381 127 I CA -0.635 60.613 61.300 -0.086 0.000 0.988 127 I CB 2.362 40.238 38.000 -0.207 0.000 1.307 127 I HN 0.215 nan 8.210 nan 0.000 0.460 128 E N 4.941 125.080 120.200 -0.101 0.000 2.241 128 E HA 0.504 4.854 4.350 -0.000 0.000 0.263 128 E C -1.557 174.983 176.600 -0.101 0.000 0.882 128 E CA -0.460 55.893 56.400 -0.080 0.000 0.769 128 E CB 2.614 32.284 29.700 -0.050 0.000 1.185 128 E HN 0.292 nan 8.360 nan 0.000 0.415 129 V N 3.812 123.664 119.914 -0.105 0.000 2.483 129 V HA 0.541 4.660 4.120 -0.000 0.000 0.297 129 V C -0.052 175.964 176.094 -0.130 0.000 1.027 129 V CA -0.743 61.469 62.300 -0.146 0.000 0.855 129 V CB 1.773 33.490 31.823 -0.176 0.000 0.995 129 V HN 0.451 nan 8.190 nan 0.000 0.424 130 R N 2.623 123.045 120.500 -0.129 0.000 2.744 130 R HA 0.528 4.868 4.340 -0.000 0.000 0.279 130 R C -1.697 174.519 176.300 -0.140 0.000 0.977 130 R CA -0.623 55.412 56.100 -0.108 0.000 0.906 130 R CB 2.649 32.926 30.300 -0.037 0.000 1.197 130 R HN 0.633 nan 8.270 nan 0.000 0.463 131 W N 1.682 122.888 121.300 -0.156 0.000 2.551 131 W HA 0.493 5.152 4.660 -0.001 0.000 0.330 131 W C -0.712 175.631 176.519 -0.293 0.000 1.063 131 W CA -0.340 56.966 57.345 -0.064 0.000 1.222 131 W CB 1.208 30.640 29.460 -0.047 0.000 1.349 131 W HN 0.335 nan 8.180 nan 0.000 0.536 132 F N 1.972 122.195 119.950 0.455 0.000 2.588 132 F HA 0.500 5.027 4.527 -0.000 0.000 0.310 132 F C -0.163 175.756 175.800 0.199 0.000 1.082 132 F CA -1.337 56.805 58.000 0.237 0.000 0.929 132 F CB 2.096 41.179 39.000 0.138 0.000 1.254 132 F HN 0.089 nan 8.300 nan 0.000 0.455 133 R N 2.514 123.138 120.500 0.205 0.000 2.451 133 R HA 0.334 4.674 4.340 -0.000 0.000 0.307 133 R C -0.644 175.638 176.300 -0.029 0.000 0.965 133 R CA -0.382 55.673 56.100 -0.076 0.000 0.865 133 R CB 0.601 30.776 30.300 -0.208 0.000 1.174 133 R HN 0.849 nan 8.270 nan 0.000 0.455 134 N N 3.047 121.713 118.700 -0.056 0.000 2.721 134 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 134 N C 0.556 176.087 175.510 0.035 0.000 1.072 134 N CA 1.571 54.606 53.050 -0.024 0.000 0.710 134 N CB -1.089 37.366 38.487 -0.053 0.000 0.993 134 N HN 1.104 nan 8.380 nan 0.000 0.547 135 G N -1.223 107.634 108.800 0.095 0.000 2.162 135 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 135 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 135 G C -0.097 174.964 174.900 0.268 0.000 0.976 135 G CA 0.855 46.024 45.100 0.115 0.000 0.655 135 G HN 0.554 nan 8.290 nan 0.000 0.533 136 K N 1.062 121.619 120.400 0.263 0.000 2.213 136 K HA 0.433 4.753 4.320 -0.000 0.000 0.270 136 K C 0.218 176.901 176.600 0.138 0.000 1.002 136 K CA -0.752 55.653 56.287 0.198 0.000 0.868 136 K CB 1.534 34.078 32.500 0.073 0.000 1.093 136 K HN 0.185 nan 8.250 nan 0.000 0.454 137 E N 2.569 122.770 120.200 0.003 0.000 2.502 137 E HA -0.082 4.267 4.350 -0.000 0.000 0.261 137 E C -0.340 176.124 176.600 -0.226 0.000 0.974 137 E CA 0.704 56.856 56.400 -0.415 0.000 0.936 137 E CB 0.606 30.146 29.700 -0.266 0.000 0.926 137 E HN 0.374 nan 8.360 nan 0.000 0.459 138 E N 2.893 122.944 120.200 -0.250 0.000 2.183 138 E HA 0.129 4.479 4.350 -0.000 0.000 0.250 138 E C -0.157 176.394 176.600 -0.082 0.000 0.901 138 E CA -0.286 56.055 56.400 -0.099 0.000 0.741 138 E CB 0.893 30.579 29.700 -0.024 0.000 1.182 138 E HN 0.318 nan 8.360 nan 0.000 0.425 139 K N 0.623 120.979 120.400 -0.073 0.000 2.372 139 K HA 0.171 4.490 4.320 -0.000 0.000 0.200 139 K C 0.132 176.710 176.600 -0.037 0.000 1.022 139 K CA 0.245 56.501 56.287 -0.053 0.000 1.125 139 K CB 0.832 33.301 32.500 -0.051 0.000 0.855 139 K HN 0.131 nan 8.250 nan 0.000 0.524 140 T N -0.536 113.993 114.554 -0.043 0.000 2.893 140 T HA 0.415 4.765 4.350 -0.000 0.000 0.291 140 T C 0.431 175.095 174.700 -0.060 0.000 1.028 140 T CA -0.159 61.915 62.100 -0.042 0.000 0.995 140 T CB 1.806 70.648 68.868 -0.042 0.000 1.051 140 T HN 0.297 nan 8.240 nan 0.000 0.470 141 G N 1.919 110.685 108.800 -0.057 0.000 2.160 141 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 141 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 141 G C -0.032 174.820 174.900 -0.080 0.000 1.022 141 G CA -0.476 44.575 45.100 -0.081 0.000 0.741 141 G HN 0.590 nan 8.290 nan 0.000 0.508 142 I N 0.703 121.249 120.570 -0.040 0.000 2.331 142 I HA 0.489 4.658 4.170 -0.000 0.000 0.292 142 I C 0.457 176.574 176.117 -0.000 0.000 0.998 142 I CA -0.892 60.402 61.300 -0.009 0.000 1.267 142 I CB 1.464 39.483 38.000 0.032 0.000 1.386 142 I HN -0.101 nan 8.210 nan 0.000 0.476 143 V N 5.328 125.244 119.914 0.003 0.000 2.487 143 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 143 V C -0.003 176.107 176.094 0.026 0.000 1.028 143 V CA -0.418 61.887 62.300 0.008 0.000 0.860 143 V CB 1.866 33.686 31.823 -0.004 0.000 0.991 143 V HN 0.856 nan 8.190 nan 0.000 0.427 144 S N 2.052 117.769 115.700 0.028 0.000 2.595 144 S HA 0.508 4.978 4.470 -0.000 0.000 0.281 144 S C 0.967 175.587 174.600 0.033 0.000 1.117 144 S CA 0.236 58.458 58.200 0.036 0.000 0.873 144 S CB 2.228 65.450 63.200 0.038 0.000 1.108 144 S HN 0.969 nan 8.310 nan 0.000 0.477 145 T N 0.433 115.012 114.554 0.042 0.000 3.067 145 T HA 0.479 4.828 4.350 -0.000 0.000 0.261 145 T C 1.275 176.001 174.700 0.042 0.000 1.110 145 T CA 0.721 62.846 62.100 0.042 0.000 1.113 145 T CB -0.911 67.989 68.868 0.054 0.000 0.917 145 T HN 1.789 nan 8.240 nan 0.000 0.499 146 G N 1.304 110.129 108.800 0.042 0.000 2.782 146 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.228 146 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.228 146 G C -0.650 174.284 174.900 0.057 0.000 1.372 146 G CA -0.486 44.636 45.100 0.037 0.000 0.862 146 G HN 0.770 nan 8.290 nan 0.000 0.547 147 L N -0.120 121.130 121.223 0.045 0.000 2.477 147 L HA 0.543 4.883 4.340 -0.000 0.000 0.272 147 L C 0.521 177.451 176.870 0.100 0.000 1.157 147 L CA 0.021 54.898 54.840 0.061 0.000 0.889 147 L CB 0.905 42.939 42.059 -0.043 0.000 1.158 147 L HN 0.681 nan 8.230 nan 0.000 0.473 148 V N 6.642 126.644 119.914 0.146 0.000 2.384 148 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 148 V C 0.237 176.442 176.094 0.184 0.000 1.020 148 V CA -0.728 61.649 62.300 0.128 0.000 0.850 148 V CB 1.373 33.244 31.823 0.080 0.000 0.987 148 V HN 0.743 nan 8.190 nan 0.000 0.436 149 R N 3.843 124.419 120.500 0.127 0.000 2.221 149 R HA 0.285 4.625 4.340 -0.000 0.000 0.327 149 R C 0.582 176.787 176.300 -0.157 0.000 1.033 149 R CA -0.391 55.669 56.100 -0.067 0.000 0.887 149 R CB 0.551 30.819 30.300 -0.053 0.000 1.057 149 R HN 0.697 nan 8.270 nan 0.000 0.455 150 N N 2.737 121.287 118.700 -0.250 0.000 2.463 150 N HA 0.021 4.761 4.740 -0.000 0.000 0.181 150 N C 0.980 176.394 175.510 -0.161 0.000 1.078 150 N CA 0.984 53.936 53.050 -0.163 0.000 0.902 150 N CB 0.652 39.055 38.487 -0.140 0.000 0.970 150 N HN 0.928 nan 8.380 nan 0.000 0.451 151 G N 1.681 110.341 108.800 -0.234 0.000 2.176 151 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 151 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 151 G C 0.034 174.843 174.900 -0.151 0.000 0.979 151 G CA 0.557 45.538 45.100 -0.198 0.000 0.641 151 G HN 0.531 nan 8.290 nan 0.000 0.530 152 D N -1.859 118.469 120.400 -0.121 0.000 2.593 152 D HA 0.315 4.955 4.640 -0.000 0.000 0.241 152 D C 0.685 177.070 176.300 0.141 0.000 1.257 152 D CA -0.926 53.092 54.000 0.029 0.000 0.828 152 D CB -0.784 40.020 40.800 0.007 0.000 1.049 152 D HN 0.656 nan 8.370 nan 0.000 0.490 153 W N 0.367 121.519 121.300 -0.245 0.000 3.382 153 W HA -0.224 4.435 4.660 -0.001 0.000 0.323 153 W C -0.107 176.279 176.519 -0.221 0.000 1.237 153 W CA 0.863 58.035 57.345 -0.287 0.000 0.652 153 W CB -2.608 26.638 29.460 -0.357 0.000 2.310 153 W HN 0.322 nan 8.180 nan 0.000 1.304 154 T N -2.968 111.483 114.554 -0.171 0.000 2.903 154 T HA 0.821 5.171 4.350 -0.000 0.000 0.299 154 T C -0.609 173.804 174.700 -0.478 0.000 1.093 154 T CA -0.870 61.129 62.100 -0.169 0.000 1.002 154 T CB 2.312 71.136 68.868 -0.074 0.000 1.127 154 T HN -0.058 nan 8.240 nan 0.000 0.488 155 F N 0.761 120.427 119.950 -0.475 0.000 2.618 155 F HA 0.772 5.299 4.527 -0.001 0.000 0.332 155 F C 0.286 175.577 175.800 -0.848 0.000 1.061 155 F CA -0.664 56.904 58.000 -0.721 0.000 0.974 155 F CB 2.307 40.659 39.000 -1.079 0.000 1.310 155 F HN 0.954 nan 8.300 nan 0.000 0.491 156 Q N -0.604 119.084 119.800 -0.187 0.000 2.630 156 Q HA 0.735 5.074 4.340 -0.000 0.000 0.295 156 Q C -1.683 174.470 176.000 0.256 0.000 0.944 156 Q CA -1.015 54.864 55.803 0.126 0.000 0.766 156 Q CB 2.613 31.406 28.738 0.091 0.000 1.471 156 Q HN 0.648 nan 8.270 nan 0.000 0.416 157 T N 0.269 114.993 114.554 0.284 0.000 2.977 157 T HA 0.462 4.812 4.350 -0.000 0.000 0.345 157 T C -2.040 172.737 174.700 0.128 0.000 1.562 157 T CA -0.621 61.592 62.100 0.189 0.000 1.090 157 T CB 1.190 70.178 68.868 0.200 0.000 1.383 157 T HN 0.566 nan 8.240 nan 0.000 0.484 158 L N 4.045 125.322 121.223 0.090 0.000 2.316 158 L HA 0.653 4.993 4.340 -0.000 0.000 0.280 158 L C -0.567 176.336 176.870 0.054 0.000 1.006 158 L CA -1.091 53.788 54.840 0.065 0.000 0.836 158 L CB 1.911 44.010 42.059 0.067 0.000 1.221 158 L HN 0.396 nan 8.230 nan 0.000 0.418 159 V N 4.619 124.565 119.914 0.053 0.000 2.294 159 V HA 0.400 4.519 4.120 -0.000 0.000 0.272 159 V C 0.293 176.535 176.094 0.246 0.000 1.027 159 V CA -0.220 62.141 62.300 0.101 0.000 0.823 159 V CB 1.170 33.011 31.823 0.031 0.000 1.030 159 V HN 0.723 nan 8.190 nan 0.000 0.457 160 M N 5.505 125.196 119.600 0.152 0.000 2.363 160 M HA 0.575 5.054 4.480 -0.000 0.000 0.343 160 M C -0.869 175.399 176.300 -0.053 0.000 1.165 160 M CA -0.704 54.636 55.300 0.066 0.000 1.046 160 M CB 1.965 34.544 32.600 -0.036 0.000 1.648 160 M HN 0.431 nan 8.290 nan 0.000 0.452 161 L N 3.093 124.108 121.223 -0.347 0.000 2.319 161 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 161 L C -0.706 175.896 176.870 -0.447 0.000 1.005 161 L CA -0.084 54.431 54.840 -0.543 0.000 0.828 161 L CB 1.240 42.577 42.059 -1.204 0.000 1.227 161 L HN 0.620 nan 8.230 nan 0.000 0.415 162 E N 3.994 124.014 120.200 -0.299 0.000 2.257 162 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 162 E C -0.396 176.000 176.600 -0.340 0.000 1.049 162 E CA -0.162 56.080 56.400 -0.263 0.000 0.876 162 E CB 0.515 30.106 29.700 -0.181 0.000 1.035 162 E HN 0.723 nan 8.360 nan 0.000 0.419 163 T N -1.795 112.552 114.554 -0.346 0.000 2.762 163 T HA 0.443 4.793 4.350 -0.000 0.000 0.301 163 T C -0.711 173.868 174.700 -0.202 0.000 1.299 163 T CA -0.892 61.024 62.100 -0.306 0.000 1.005 163 T CB 1.158 69.841 68.868 -0.308 0.000 1.377 163 T HN 0.124 nan 8.240 nan 0.000 0.504 164 V N 1.990 121.848 119.914 -0.092 0.000 2.305 164 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 164 V C -2.610 173.528 176.094 0.075 0.000 1.020 164 V CA -1.624 60.682 62.300 0.010 0.000 0.811 164 V CB 0.591 32.442 31.823 0.047 0.000 1.031 164 V HN 0.769 nan 8.190 nan 0.000 0.439 165 P HA 0.235 nan 4.420 nan 0.000 0.267 165 P C -0.518 176.896 177.300 0.190 0.000 1.205 165 P CA 0.214 63.453 63.100 0.230 0.000 0.765 165 P CB 0.426 32.302 31.700 0.293 0.000 0.828 166 Q N 1.129 121.048 119.800 0.198 0.000 2.353 166 Q HA 0.380 4.719 4.340 -0.000 0.000 0.268 166 Q C -0.147 175.906 176.000 0.087 0.000 1.045 166 Q CA -0.912 54.957 55.803 0.111 0.000 0.811 166 Q CB 1.788 30.573 28.738 0.079 0.000 1.305 166 Q HN 0.520 nan 8.270 nan 0.000 0.447 167 S N 0.431 116.158 115.700 0.045 0.000 2.561 167 S HA 0.227 4.696 4.470 -0.000 0.000 0.294 167 S C 1.150 175.751 174.600 0.002 0.000 1.294 167 S CA 0.601 58.806 58.200 0.009 0.000 1.055 167 S CB 0.513 63.713 63.200 -0.001 0.000 0.819 167 S HN 1.065 nan 8.310 nan 0.000 0.503 168 G N 1.824 110.611 108.800 -0.022 0.000 2.358 168 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.224 168 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.224 168 G C -0.145 174.740 174.900 -0.025 0.000 1.073 168 G CA 0.074 45.159 45.100 -0.025 0.000 0.635 168 G HN 0.857 nan 8.290 nan 0.000 0.509 169 E N 0.620 120.819 120.200 -0.003 0.000 2.465 169 E HA 0.369 4.718 4.350 -0.000 0.000 0.260 169 E C -0.180 176.406 176.600 -0.024 0.000 0.980 169 E CA 0.193 56.567 56.400 -0.044 0.000 0.927 169 E CB 1.468 31.163 29.700 -0.009 0.000 0.934 169 E HN 0.200 nan 8.360 nan 0.000 0.459 170 V N 5.084 124.943 119.914 -0.092 0.000 2.357 170 V HA 0.188 4.308 4.120 -0.000 0.000 0.284 170 V C -0.894 175.212 176.094 0.019 0.000 1.018 170 V CA -0.647 61.669 62.300 0.025 0.000 0.841 170 V CB 0.143 31.978 31.823 0.021 0.000 0.991 170 V HN 0.516 nan 8.190 nan 0.000 0.437 171 Y N 2.244 122.724 120.300 0.300 0.000 2.342 171 Y HA 0.634 5.183 4.550 -0.001 0.000 0.334 171 Y C 0.790 176.989 175.900 0.499 0.000 1.067 171 Y CA -0.433 57.902 58.100 0.392 0.000 1.128 171 Y CB 2.029 40.703 38.460 0.356 0.000 1.200 171 Y HN 0.533 nan 8.280 nan 0.000 0.464 172 T N 2.325 117.283 114.554 0.674 0.000 2.879 172 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 172 T C -1.254 173.641 174.700 0.325 0.000 0.993 172 T CA -0.590 61.774 62.100 0.441 0.000 0.975 172 T CB 0.941 69.943 68.868 0.223 0.000 0.981 172 T HN 0.748 nan 8.240 nan 0.000 0.439 173 c N 4.158 122.684 118.600 -0.123 0.000 2.295 173 c HA 0.668 5.237 4.570 -0.000 0.000 0.331 173 c C 0.004 173.967 174.090 -0.212 0.000 1.280 173 c CA -0.303 55.684 56.329 -0.570 0.000 1.746 173 c CB -0.056 41.875 42.510 -0.966 0.000 2.328 173 c HN 0.985 nan 8.230 nan 0.000 0.521 174 Q N 4.402 124.138 119.800 -0.107 0.000 2.333 174 Q HA 0.739 5.079 4.340 -0.000 0.000 0.267 174 Q C -1.716 174.232 176.000 -0.087 0.000 1.012 174 Q CA -0.476 55.300 55.803 -0.044 0.000 0.824 174 Q CB 1.729 30.516 28.738 0.080 0.000 1.290 174 Q HN 0.673 nan 8.270 nan 0.000 0.449 175 V N 3.727 123.581 119.914 -0.100 0.000 2.588 175 V HA 0.423 4.542 4.120 -0.000 0.000 0.304 175 V C -0.905 175.141 176.094 -0.080 0.000 1.042 175 V CA -0.695 61.532 62.300 -0.121 0.000 0.877 175 V CB 1.909 33.629 31.823 -0.173 0.000 0.996 175 V HN 0.852 nan 8.190 nan 0.000 0.425 176 E N 3.855 124.015 120.200 -0.067 0.000 2.199 176 E HA 0.615 4.965 4.350 -0.000 0.000 0.269 176 E C -1.191 175.411 176.600 0.003 0.000 0.899 176 E CA -0.678 55.705 56.400 -0.029 0.000 0.772 176 E CB 2.514 32.198 29.700 -0.027 0.000 1.155 176 E HN 0.730 nan 8.360 nan 0.000 0.408 177 H N 2.997 122.005 119.070 -0.102 0.000 3.079 177 H HA 0.122 4.678 4.556 -0.000 0.000 0.356 177 H C -2.286 173.016 175.328 -0.042 0.000 1.221 177 H CA -1.745 54.243 56.048 -0.101 0.000 1.185 177 H CB 2.355 32.026 29.762 -0.151 0.000 1.882 177 H HN 0.281 nan 8.280 nan 0.000 0.543 178 P HA -0.158 nan 4.420 nan 0.000 0.221 178 P C 1.019 178.312 177.300 -0.012 0.000 1.145 178 P CA 1.408 64.392 63.100 -0.192 0.000 0.795 178 P CB 0.105 31.655 31.700 -0.250 0.000 0.775 179 S N -1.494 114.317 115.700 0.184 0.000 2.603 179 S HA 0.095 4.565 4.470 -0.000 0.000 0.220 179 S C 0.657 175.353 174.600 0.161 0.000 0.967 179 S CA -0.244 58.101 58.200 0.242 0.000 0.920 179 S CB -0.877 62.548 63.200 0.374 0.000 0.773 179 S HN 0.059 nan 8.310 nan 0.000 0.529 180 L N 2.139 123.439 121.223 0.127 0.000 2.343 180 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 180 L C 1.599 178.491 176.870 0.037 0.000 0.996 180 L CA -0.397 54.484 54.840 0.069 0.000 0.831 180 L CB 1.819 43.912 42.059 0.056 0.000 1.232 180 L HN 0.257 nan 8.230 nan 0.000 0.413 181 T N -1.536 113.034 114.554 0.027 0.000 2.746 181 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 181 T C 0.519 175.223 174.700 0.007 0.000 1.039 181 T CA 0.965 63.074 62.100 0.015 0.000 1.142 181 T CB 0.063 68.939 68.868 0.014 0.000 0.866 181 T HN 0.477 nan 8.240 nan 0.000 0.444 182 D N 1.577 121.979 120.400 0.004 0.000 2.419 182 D HA 0.504 5.144 4.640 -0.000 0.000 0.234 182 D C -2.804 173.490 176.300 -0.010 0.000 1.014 182 D CA -1.935 52.061 54.000 -0.006 0.000 0.919 182 D CB 1.705 42.499 40.800 -0.010 0.000 1.366 182 D HN 0.124 nan 8.370 nan 0.000 0.490 183 P HA 0.094 nan 4.420 nan 0.000 0.269 183 P C -0.512 176.766 177.300 -0.038 0.000 1.215 183 P CA -0.271 62.811 63.100 -0.031 0.000 0.780 183 P CB 0.699 32.375 31.700 -0.039 0.000 0.898 184 V N 2.351 122.237 119.914 -0.046 0.000 2.532 184 V HA 0.546 4.666 4.120 -0.000 0.000 0.295 184 V C 0.210 176.266 176.094 -0.062 0.000 1.041 184 V CA -0.128 62.143 62.300 -0.049 0.000 0.926 184 V CB 1.696 33.488 31.823 -0.052 0.000 0.992 184 V HN 0.771 nan 8.190 nan 0.000 0.457 185 T N 1.754 116.276 114.554 -0.053 0.000 2.881 185 T HA 0.770 5.120 4.350 -0.000 0.000 0.290 185 T C -1.090 173.596 174.700 -0.024 0.000 1.000 185 T CA -0.667 61.400 62.100 -0.055 0.000 0.978 185 T CB 1.580 70.407 68.868 -0.067 0.000 0.997 185 T HN 0.291 nan 8.240 nan 0.000 0.443 186 V N 3.041 122.945 119.914 -0.017 0.000 2.487 186 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 186 V C -0.248 175.913 176.094 0.112 0.000 1.028 186 V CA -0.775 61.548 62.300 0.038 0.000 0.860 186 V CB 1.694 33.534 31.823 0.029 0.000 0.991 186 V HN 0.981 nan 8.190 nan 0.000 0.427 187 E N 2.770 123.067 120.200 0.161 0.000 2.221 187 E HA 0.539 4.889 4.350 -0.000 0.000 0.268 187 E C -1.299 175.512 176.600 0.351 0.000 0.933 187 E CA -0.574 55.977 56.400 0.252 0.000 0.809 187 E CB 2.913 32.710 29.700 0.162 0.000 1.190 187 E HN 0.651 nan 8.360 nan 0.000 0.406 188 W N 0.000 121.436 121.300 0.227 0.000 2.388 188 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 188 W CA 0.000 57.465 57.345 0.201 0.000 1.226 188 W CB 0.000 29.589 29.460 0.215 0.000 1.126 188 W HN 0.000 nan 8.180 nan 0.000 0.535