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 1w2k_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.133 176.117 0.027 0.000 1.063 16 I CA 0.000 61.319 61.300 0.031 0.000 1.566 16 I CB 0.000 38.002 38.000 0.003 0.000 1.214 17 V N 2.911 122.847 119.914 0.036 0.000 2.376 17 V HA 0.691 4.819 4.120 0.012 0.000 0.287 17 V C 0.810 176.911 176.094 0.012 0.000 1.015 17 V CA 0.187 62.500 62.300 0.022 0.000 0.834 17 V CB 1.204 33.042 31.823 0.025 0.000 1.001 17 V HN 1.201 nan 8.190 nan 0.000 0.428 18 G N 3.486 112.283 108.800 -0.005 0.000 2.137 18 G HA2 -0.112 3.855 3.960 0.012 0.000 0.237 18 G HA3 -0.112 3.855 3.960 0.012 0.000 0.237 18 G C 0.416 175.306 174.900 -0.017 0.000 1.002 18 G CA 0.264 45.350 45.100 -0.024 0.000 0.702 18 G HN 1.284 nan 8.290 nan 0.000 0.515 19 G N -0.982 107.815 108.800 -0.004 0.000 2.890 19 G HA2 0.787 4.755 3.960 0.012 0.000 0.189 19 G HA3 0.787 4.755 3.960 0.012 0.000 0.189 19 G C -0.167 174.723 174.900 -0.017 0.000 1.342 19 G CA -0.347 44.752 45.100 -0.001 0.000 1.026 19 G HN 0.483 nan 8.290 nan 0.000 0.579 20 K N -1.447 118.935 120.400 -0.030 0.000 2.522 20 K HA 0.462 4.789 4.320 0.012 0.000 0.275 20 K C -1.330 175.226 176.600 -0.073 0.000 1.006 20 K CA -0.873 55.390 56.287 -0.040 0.000 0.890 20 K CB 2.430 34.913 32.500 -0.029 0.000 1.475 20 K HN 0.191 nan 8.250 nan 0.000 0.441 21 V N 1.672 121.546 119.914 -0.068 0.000 2.450 21 V HA -0.060 4.068 4.120 0.012 0.000 0.281 21 V C 0.399 176.411 176.094 -0.136 0.000 1.019 21 V CA -0.401 61.836 62.300 -0.106 0.000 1.062 21 V CB 0.342 32.143 31.823 -0.036 0.000 0.979 21 V HN 0.762 nan 8.190 nan 0.000 0.477 22 c N 9.538 127.996 118.600 -0.235 0.000 2.648 22 c HA 0.210 4.787 4.570 0.012 0.000 0.406 22 c C -1.666 172.320 174.090 -0.173 0.000 1.406 22 c CA -1.297 54.892 56.329 -0.234 0.000 1.610 22 c CB -0.362 41.950 42.510 -0.329 0.000 2.451 22 c HN 0.739 nan 8.230 nan 0.000 0.608 23 P HA 0.018 nan 4.420 nan 0.000 0.265 23 P C -0.629 176.719 177.300 0.079 0.000 1.187 23 P CA 0.249 63.367 63.100 0.029 0.000 0.766 23 P CB 0.387 32.074 31.700 -0.023 0.000 0.820 24 K N 2.827 123.394 120.400 0.279 0.000 2.405 24 K HA 0.040 4.368 4.320 0.012 0.000 0.273 24 K C 1.107 177.720 176.600 0.020 0.000 1.116 24 K CA 1.205 57.679 56.287 0.312 0.000 1.155 24 K CB -1.152 31.372 32.500 0.039 0.000 0.858 24 K HN 0.796 nan 8.250 nan 0.000 0.477 25 G N 3.752 112.503 108.800 -0.082 0.000 2.259 25 G HA2 -0.222 3.745 3.960 0.012 0.000 0.217 25 G HA3 -0.222 3.745 3.960 0.012 0.000 0.217 25 G C 0.391 175.068 174.900 -0.373 0.000 1.001 25 G CA 0.102 44.989 45.100 -0.354 0.000 0.627 25 G HN 0.720 nan 8.290 nan 0.000 0.501 26 E N -0.463 119.550 120.200 -0.312 0.000 2.416 26 E HA 0.324 4.682 4.350 0.012 0.000 0.189 26 E C 0.096 176.368 176.600 -0.548 0.000 1.091 26 E CA 0.399 56.570 56.400 -0.381 0.000 0.889 26 E CB 0.079 29.622 29.700 -0.262 0.000 1.015 26 E HN 0.401 nan 8.360 nan 0.000 0.479 27 c N 1.033 119.269 118.600 -0.607 0.000 3.236 27 c HA 0.155 4.733 4.570 0.012 0.000 0.208 27 c C -1.553 172.065 174.090 -0.787 0.000 1.879 27 c CA -0.850 55.021 56.329 -0.762 0.000 1.262 27 c CB 0.408 42.631 42.510 -0.477 0.000 2.186 27 c HN 0.298 nan 8.230 nan 0.000 0.552 28 P HA -0.069 nan 4.420 nan 0.000 0.239 28 P C 0.552 177.647 177.300 -0.341 0.000 1.184 28 P CA 1.216 63.980 63.100 -0.561 0.000 0.760 28 P CB -0.008 31.387 31.700 -0.508 0.000 0.884 29 W N -1.304 119.981 121.300 -0.025 0.000 2.975 29 W HA 0.437 5.107 4.660 0.016 0.000 0.316 29 W C 0.586 177.132 176.519 0.045 0.000 1.131 29 W CA -0.671 56.687 57.345 0.023 0.000 1.624 29 W CB -1.390 28.082 29.460 0.020 0.000 1.038 29 W HN -0.196 nan 8.180 nan 0.000 0.571 30 Q N 2.548 122.427 119.800 0.132 0.000 2.300 30 Q HA 0.302 4.650 4.340 0.012 0.000 0.280 30 Q C -0.547 175.586 176.000 0.222 0.000 1.033 30 Q CA 0.414 56.313 55.803 0.160 0.000 0.903 30 Q CB 0.887 29.587 28.738 -0.063 0.000 1.195 30 Q HN 0.119 nan 8.270 nan 0.000 0.386 31 V N 4.471 124.551 119.914 0.276 0.000 2.919 31 V HA 0.577 4.705 4.120 0.012 0.000 0.316 31 V C -1.037 175.268 176.094 0.351 0.000 1.077 31 V CA -1.088 61.380 62.300 0.280 0.000 0.977 31 V CB 1.839 33.793 31.823 0.219 0.000 1.039 31 V HN 0.774 nan 8.190 nan 0.000 0.441 32 L N 3.274 124.631 121.223 0.223 0.000 2.362 32 L HA 0.644 4.991 4.340 0.012 0.000 0.275 32 L C -1.036 175.850 176.870 0.026 0.000 0.998 32 L CA -0.192 54.698 54.840 0.083 0.000 0.820 32 L CB 1.411 43.291 42.059 -0.298 0.000 1.270 32 L HN 0.541 nan 8.230 nan 0.000 0.415 33 L N 6.064 127.298 121.223 0.019 0.000 2.307 33 L HA 0.586 4.933 4.340 0.012 0.000 0.284 33 L C -0.853 175.989 176.870 -0.047 0.000 1.023 33 L CA -0.513 54.332 54.840 0.009 0.000 0.810 33 L CB 1.521 43.590 42.059 0.017 0.000 1.231 33 L HN 0.544 nan 8.230 nan 0.000 0.423 34 L N 4.209 125.411 121.223 -0.035 0.000 2.381 34 L HA 0.753 5.100 4.340 0.012 0.000 0.268 34 L C -0.265 176.577 176.870 -0.047 0.000 0.997 34 L CA -0.924 53.882 54.840 -0.058 0.000 0.818 34 L CB 2.061 44.084 42.059 -0.060 0.000 1.310 34 L HN 0.338 nan 8.230 nan 0.000 0.416 38 G N 0.719 109.496 108.800 -0.039 0.000 2.372 38 G HA2 0.043 4.011 3.960 0.012 0.000 0.297 38 G HA3 0.043 4.011 3.960 0.012 0.000 0.297 38 G C -0.128 174.743 174.900 -0.049 0.000 1.005 38 G CA 0.366 45.442 45.100 -0.039 0.000 1.173 38 G HN 0.766 nan 8.290 nan 0.000 0.511 39 A N 0.423 123.207 122.820 -0.061 0.000 2.437 39 A HA 0.747 5.075 4.320 0.012 0.000 0.293 39 A C 0.053 177.586 177.584 -0.084 0.000 1.038 39 A CA 0.121 52.117 52.037 -0.068 0.000 0.708 39 A CB 1.168 20.130 19.000 -0.062 0.000 1.251 39 A HN 0.913 nan 8.150 nan 0.000 0.409 40 Q N 1.138 120.881 119.800 -0.095 0.000 2.304 40 Q HA 0.134 4.482 4.340 0.012 0.000 0.301 40 Q C -0.186 175.761 176.000 -0.089 0.000 1.063 40 Q CA 0.569 56.308 55.803 -0.106 0.000 0.947 40 Q CB 0.491 29.167 28.738 -0.104 0.000 1.201 40 Q HN 0.911 nan 8.270 nan 0.000 0.389 41 L N 3.662 124.827 121.223 -0.097 0.000 2.688 41 L HA 0.393 4.741 4.340 0.012 0.000 0.216 41 L C -0.736 176.052 176.870 -0.136 0.000 1.036 41 L CA 0.693 55.455 54.840 -0.130 0.000 0.906 41 L CB 1.192 43.144 42.059 -0.179 0.000 1.501 41 L HN 0.782 nan 8.230 nan 0.000 0.489 42 c N -1.562 116.977 118.600 -0.101 0.000 3.259 42 c HA 0.708 5.286 4.570 0.012 0.000 0.344 42 c C 0.208 174.324 174.090 0.042 0.000 1.401 42 c CA -0.650 55.639 56.329 -0.066 0.000 1.219 42 c CB 0.973 43.361 42.510 -0.202 0.000 1.521 42 c HN 0.544 nan 8.230 nan 0.000 0.455 43 G N -0.201 108.657 108.800 0.097 0.000 2.488 43 G HA2 0.746 4.714 3.960 0.012 0.000 0.318 43 G HA3 0.746 4.714 3.960 0.012 0.000 0.318 43 G C -0.259 174.738 174.900 0.162 0.000 1.188 43 G CA 0.350 45.563 45.100 0.188 0.000 0.944 43 G HN 1.341 nan 8.290 nan 0.000 0.495 44 G N -1.742 107.180 108.800 0.203 0.000 2.866 44 G HA2 0.630 4.597 3.960 0.012 0.000 0.289 44 G HA3 0.630 4.597 3.960 0.012 0.000 0.289 44 G C -1.355 173.677 174.900 0.219 0.000 1.396 44 G CA -0.442 44.777 45.100 0.198 0.000 0.848 44 G HN 0.710 nan 8.290 nan 0.000 0.515 45 T N 0.621 115.306 114.554 0.217 0.000 3.031 45 T HA 0.345 4.702 4.350 0.012 0.000 0.305 45 T C -0.967 173.871 174.700 0.229 0.000 0.985 45 T CA -0.335 61.905 62.100 0.233 0.000 1.008 45 T CB 1.559 70.538 68.868 0.184 0.000 1.005 45 T HN 0.489 nan 8.240 nan 0.000 0.444 46 L N 5.535 126.917 121.223 0.266 0.000 2.369 46 L HA 0.457 4.804 4.340 0.012 0.000 0.279 46 L C 0.863 177.870 176.870 0.228 0.000 1.108 46 L CA 0.082 55.069 54.840 0.246 0.000 0.852 46 L CB 0.025 42.231 42.059 0.245 0.000 1.169 46 L HN 0.779 nan 8.230 nan 0.000 0.452 47 I N 1.420 122.119 120.570 0.214 0.000 3.941 47 I HA 0.491 4.668 4.170 0.012 0.000 0.335 47 I C -0.541 175.691 176.117 0.192 0.000 1.402 47 I CA -0.358 61.050 61.300 0.180 0.000 1.112 47 I CB -0.418 37.674 38.000 0.153 0.000 1.043 47 I HN 0.747 nan 8.210 nan 0.000 0.395 48 N N -1.782 117.045 118.700 0.213 0.000 5.297 48 N HA -0.101 4.646 4.740 0.012 0.000 0.192 48 N C 0.464 176.082 175.510 0.181 0.000 1.119 48 N CA 0.006 53.175 53.050 0.199 0.000 0.829 48 N CB -0.104 38.519 38.487 0.226 0.000 1.577 48 N HN 0.024 nan 8.380 nan 0.000 0.541 49 T N -1.352 113.282 114.554 0.132 0.000 2.755 49 T HA -0.274 4.083 4.350 0.012 0.000 0.266 49 T C 1.436 176.155 174.700 0.031 0.000 1.041 49 T CA 2.042 64.191 62.100 0.081 0.000 1.147 49 T CB -0.788 68.113 68.868 0.056 0.000 0.847 49 T HN 0.804 nan 8.240 nan 0.000 0.478 50 I N -5.380 115.190 120.570 -0.000 0.000 4.240 50 I HA 0.534 4.712 4.170 0.012 0.000 0.331 50 I C -0.416 175.493 176.117 -0.346 0.000 1.381 50 I CA -1.175 60.002 61.300 -0.205 0.000 1.136 50 I CB 0.204 37.989 38.000 -0.358 0.000 1.137 50 I HN 0.065 nan 8.210 nan 0.000 0.411 51 W N 1.400 122.735 121.300 0.058 0.000 2.632 51 W HA 0.693 5.361 4.660 0.013 0.000 0.328 51 W C -0.841 175.728 176.519 0.082 0.000 1.044 51 W CA -0.884 56.497 57.345 0.059 0.000 1.225 51 W CB 2.064 31.553 29.460 0.049 0.000 1.396 51 W HN -0.351 nan 8.180 nan 0.000 0.499 52 V N 3.626 123.752 119.914 0.354 0.000 2.656 52 V HA 0.481 4.608 4.120 0.012 0.000 0.307 52 V C -0.607 175.643 176.094 0.260 0.000 1.051 52 V CA -1.119 61.340 62.300 0.265 0.000 0.893 52 V CB 1.840 33.789 31.823 0.210 0.000 0.999 52 V HN 0.272 nan 8.190 nan 0.000 0.426 53 V N 3.617 123.665 119.914 0.223 0.000 2.398 53 V HA 0.710 4.838 4.120 0.012 0.000 0.286 53 V C 0.204 176.412 176.094 0.190 0.000 1.026 53 V CA 0.218 62.635 62.300 0.196 0.000 0.868 53 V CB 1.532 33.457 31.823 0.171 0.000 0.982 53 V HN 0.973 nan 8.190 nan 0.000 0.443 54 S N 3.210 119.024 115.700 0.190 0.000 2.911 54 S HA 0.900 5.378 4.470 0.012 0.000 0.319 54 S C -0.527 174.152 174.600 0.131 0.000 1.154 54 S CA 0.082 58.388 58.200 0.178 0.000 0.857 54 S CB 1.765 65.108 63.200 0.237 0.000 1.279 54 S HN 1.050 nan 8.310 nan 0.000 0.593 55 A N 0.427 123.292 122.820 0.075 0.000 2.306 55 A HA 0.778 5.106 4.320 0.012 0.000 0.314 55 A C 1.054 178.622 177.584 -0.028 0.000 1.164 55 A CA 0.115 52.154 52.037 0.003 0.000 0.822 55 A CB 0.582 19.567 19.000 -0.025 0.000 1.130 55 A HN 1.221 nan 8.150 nan 0.000 0.496 56 A N 1.244 123.993 122.820 -0.119 0.000 1.855 56 A HA -0.131 4.196 4.320 0.012 0.000 0.215 56 A C 1.820 179.287 177.584 -0.194 0.000 1.191 56 A CA 1.737 53.615 52.037 -0.266 0.000 0.613 56 A CB -1.132 17.303 19.000 -0.942 0.000 0.829 56 A HN 1.147 nan 8.150 nan 0.000 0.442 57 H N -1.055 117.899 119.070 -0.194 0.000 2.541 57 H HA -0.109 4.454 4.556 0.013 0.000 0.289 57 H C 1.757 177.069 175.328 -0.027 0.000 1.054 57 H CA 1.388 57.461 56.048 0.041 0.000 1.250 57 H CB -1.050 28.770 29.762 0.095 0.000 1.369 57 H HN 0.406 nan 8.280 nan 0.000 0.578 58 c N 0.534 118.735 118.600 -0.666 0.000 2.432 58 c HA 0.065 4.643 4.570 0.012 0.000 0.282 58 c C 0.798 174.427 174.090 -0.767 0.000 1.388 58 c CA 0.095 55.948 56.329 -0.794 0.000 1.777 58 c CB -1.254 40.693 42.510 -0.939 0.000 1.882 58 c HN 0.298 nan 8.230 nan 0.000 0.520 59 F N 0.785 120.692 119.950 -0.071 0.000 2.483 59 F HA 0.315 4.849 4.527 0.012 0.000 0.329 59 F C 0.605 176.460 175.800 0.091 0.000 1.064 59 F CA -1.109 56.878 58.000 -0.021 0.000 0.986 59 F CB 0.126 39.200 39.000 0.122 0.000 1.218 59 F HN -0.047 nan 8.300 nan 0.000 0.484 60 N N 1.861 120.464 118.700 -0.162 0.000 3.054 60 N HA -0.248 4.500 4.740 0.012 0.000 0.305 60 N C 0.086 175.546 175.510 -0.082 0.000 1.084 60 N CA 0.536 53.557 53.050 -0.048 0.000 0.842 60 N CB -0.461 38.003 38.487 -0.039 0.000 0.953 60 N HN 0.682 nan 8.380 nan 0.000 0.625 61 W N 0.057 121.372 121.300 0.025 0.000 2.747 61 W HA -0.016 4.653 4.660 0.014 0.000 0.244 61 W C 1.601 178.119 176.519 -0.001 0.000 1.270 61 W CA -0.179 57.178 57.345 0.020 0.000 1.333 61 W CB 0.100 29.564 29.460 0.006 0.000 1.139 61 W HN 0.214 nan 8.180 nan 0.000 0.662 62 R N -0.311 120.273 120.500 0.140 0.000 2.397 62 R HA 0.139 4.487 4.340 0.012 0.000 0.241 62 R C 0.070 176.384 176.300 0.024 0.000 0.914 62 R CA 0.278 56.419 56.100 0.068 0.000 1.071 62 R CB -0.667 29.661 30.300 0.046 0.000 1.116 62 R HN 0.431 nan 8.270 nan 0.000 0.524 63 N N 0.181 118.887 118.700 0.011 0.000 2.282 63 N HA 0.142 4.890 4.740 0.012 0.000 0.240 63 N C -0.609 174.894 175.510 -0.012 0.000 1.182 63 N CA -0.287 52.756 53.050 -0.011 0.000 0.874 63 N CB 0.921 39.391 38.487 -0.029 0.000 1.126 63 N HN -0.206 nan 8.380 nan 0.000 0.516 64 L N 2.195 123.427 121.223 0.015 0.000 2.276 64 L HA 0.424 4.771 4.340 0.012 0.000 0.286 64 L C -0.108 176.788 176.870 0.044 0.000 1.061 64 L CA -0.079 54.786 54.840 0.042 0.000 0.807 64 L CB 0.782 42.901 42.059 0.100 0.000 1.177 64 L HN 0.106 nan 8.230 nan 0.000 0.429 65 I N 2.548 123.140 120.570 0.037 0.000 2.569 65 I HA 0.561 4.739 4.170 0.012 0.000 0.296 65 I C 0.264 176.409 176.117 0.047 0.000 1.028 65 I CA -0.738 60.583 61.300 0.034 0.000 1.082 65 I CB 1.933 39.940 38.000 0.012 0.000 1.264 65 I HN 0.559 nan 8.210 nan 0.000 0.429 66 A N 6.106 128.959 122.820 0.055 0.000 2.318 66 A HA 0.796 5.124 4.320 0.012 0.000 0.324 66 A C -0.827 176.790 177.584 0.056 0.000 1.170 66 A CA -0.485 51.593 52.037 0.069 0.000 0.810 66 A CB 1.225 20.278 19.000 0.088 0.000 1.198 66 A HN 0.408 nan 8.150 nan 0.000 0.484 67 V N 3.363 123.309 119.914 0.053 0.000 2.444 67 V HA 0.484 4.612 4.120 0.012 0.000 0.294 67 V C -0.577 175.571 176.094 0.092 0.000 1.022 67 V CA -0.432 61.896 62.300 0.047 0.000 0.850 67 V CB 0.856 32.674 31.823 -0.008 0.000 0.992 67 V HN 0.768 nan 8.190 nan 0.000 0.426 68 L N 2.660 123.941 121.223 0.097 0.000 2.332 68 L HA 0.855 5.203 4.340 0.012 0.000 0.269 68 L C 1.305 178.249 176.870 0.124 0.000 1.016 68 L CA 0.634 55.547 54.840 0.123 0.000 0.809 68 L CB 1.201 43.325 42.059 0.108 0.000 1.280 68 L HN 0.902 nan 8.230 nan 0.000 0.447 69 G N 0.329 109.209 108.800 0.135 0.000 2.258 69 G HA2 -0.284 3.683 3.960 0.012 0.000 0.274 69 G HA3 -0.284 3.683 3.960 0.012 0.000 0.274 69 G C 0.130 175.138 174.900 0.180 0.000 1.021 69 G CA 0.591 45.780 45.100 0.148 0.000 0.798 69 G HN 0.624 nan 8.290 nan 0.000 0.507 70 E N -1.066 119.277 120.200 0.238 0.000 2.283 70 E HA 0.713 5.070 4.350 0.012 0.000 0.271 70 E C 0.781 177.694 176.600 0.520 0.000 1.031 70 E CA -0.328 56.245 56.400 0.289 0.000 0.868 70 E CB 0.870 30.674 29.700 0.173 0.000 1.094 70 E HN 0.518 nan 8.360 nan 0.000 0.401 71 H N 0.886 120.177 119.070 0.369 0.000 1.764 71 H HA 0.172 4.738 4.556 0.017 0.000 0.140 71 H C -0.711 174.864 175.328 0.411 0.000 1.105 71 H CA -0.083 56.185 56.048 0.367 0.000 1.101 71 H CB 0.391 30.244 29.762 0.151 0.000 0.739 71 H HN 0.466 nan 8.280 nan 0.000 0.284 72 D N 1.766 122.474 120.400 0.513 0.000 2.467 72 D HA 0.119 4.766 4.640 0.012 0.000 0.220 72 D C 1.009 177.359 176.300 0.082 0.000 1.103 72 D CA -0.289 53.900 54.000 0.315 0.000 0.886 72 D CB 0.827 41.703 40.800 0.127 0.000 1.025 72 D HN 0.480 nan 8.370 nan 0.000 0.514 73 L N 2.418 123.660 121.223 0.032 0.000 2.551 73 L HA -0.116 4.231 4.340 0.012 0.000 0.230 73 L C 1.707 178.487 176.870 -0.150 0.000 1.163 73 L CA 0.909 55.647 54.840 -0.170 0.000 0.826 73 L CB -0.561 41.349 42.059 -0.248 0.000 0.943 73 L HN 0.359 nan 8.230 nan 0.000 0.452 74 S N -2.469 113.184 115.700 -0.078 0.000 2.554 74 S HA 0.193 4.670 4.470 0.012 0.000 0.226 74 S C 0.413 174.962 174.600 -0.085 0.000 0.980 74 S CA -0.480 57.678 58.200 -0.070 0.000 0.939 74 S CB 0.399 63.587 63.200 -0.020 0.000 0.832 74 S HN 0.212 nan 8.310 nan 0.000 0.486 75 E N 1.065 121.181 120.200 -0.139 0.000 2.343 75 E HA 0.382 4.739 4.350 0.012 0.000 0.278 75 E C -1.507 174.973 176.600 -0.200 0.000 0.910 75 E CA -0.504 55.829 56.400 -0.111 0.000 0.757 75 E CB 1.359 31.026 29.700 -0.054 0.000 1.218 75 E HN 0.336 nan 8.360 nan 0.000 0.435 76 H N 1.506 120.564 119.070 -0.021 0.000 2.466 76 H HA 0.408 4.955 4.556 -0.015 0.000 0.338 76 H C -0.722 174.587 175.328 -0.031 0.000 1.091 76 H CA -0.433 55.600 56.048 -0.024 0.000 1.207 76 H CB 1.561 31.307 29.762 -0.026 0.000 1.466 76 H HN 0.536 nan 8.280 nan 0.000 0.493 77 D N -0.122 120.338 120.400 0.100 0.000 2.579 77 D HA 0.183 4.830 4.640 0.012 0.000 0.257 77 D C 1.208 177.512 176.300 0.008 0.000 1.176 77 D CA -0.810 53.203 54.000 0.022 0.000 0.914 77 D CB 0.346 41.126 40.800 -0.033 0.000 1.431 77 D HN 0.470 nan 8.370 nan 0.000 0.454 78 G N -0.716 108.065 108.800 -0.031 0.000 2.586 78 G HA2 -0.161 3.807 3.960 0.012 0.000 0.215 78 G HA3 -0.161 3.807 3.960 0.012 0.000 0.215 78 G C 0.442 175.310 174.900 -0.054 0.000 1.128 78 G CA 0.409 45.485 45.100 -0.039 0.000 0.774 78 G HN 0.543 nan 8.290 nan 0.000 0.543 79 D N 0.457 120.807 120.400 -0.083 0.000 2.340 79 D HA 0.030 4.677 4.640 0.012 0.000 0.220 79 D C 0.636 176.938 176.300 0.003 0.000 1.039 79 D CA 0.233 54.175 54.000 -0.096 0.000 0.866 79 D CB 0.361 41.013 40.800 -0.246 0.000 0.913 79 D HN 0.462 nan 8.370 nan 0.000 0.523 80 E N 1.241 121.458 120.200 0.029 0.000 2.259 80 E HA 0.269 4.626 4.350 0.012 0.000 0.281 80 E C -0.015 176.615 176.600 0.050 0.000 1.027 80 E CA -0.024 56.414 56.400 0.063 0.000 0.838 80 E CB 1.152 30.918 29.700 0.111 0.000 1.066 80 E HN 0.043 nan 8.360 nan 0.000 0.401 81 Q N 1.881 121.713 119.800 0.054 0.000 2.337 81 Q HA 0.280 4.627 4.340 0.012 0.000 0.264 81 Q C -1.108 174.919 176.000 0.045 0.000 1.007 81 Q CA -0.393 55.436 55.803 0.042 0.000 0.727 81 Q CB 2.087 30.851 28.738 0.043 0.000 1.256 81 Q HN 0.397 nan 8.270 nan 0.000 0.467 82 S N 2.147 117.869 115.700 0.035 0.000 2.616 82 S HA 0.613 5.090 4.470 0.012 0.000 0.277 82 S C -0.280 174.340 174.600 0.034 0.000 1.234 82 S CA -0.732 57.488 58.200 0.034 0.000 1.028 82 S CB 0.888 64.103 63.200 0.026 0.000 0.988 82 S HN 0.363 nan 8.310 nan 0.000 0.522 83 R N 1.146 121.670 120.500 0.040 0.000 2.604 83 R HA 0.340 4.687 4.340 0.012 0.000 0.270 83 R C -1.072 175.260 176.300 0.054 0.000 1.052 83 R CA -0.649 55.479 56.100 0.047 0.000 0.902 83 R CB 1.590 31.913 30.300 0.039 0.000 1.233 83 R HN 0.629 nan 8.270 nan 0.000 0.455 84 R N 0.614 121.157 120.500 0.072 0.000 2.441 84 R HA 0.377 4.725 4.340 0.012 0.000 0.284 84 R C -0.043 176.291 176.300 0.057 0.000 1.070 84 R CA -0.602 55.530 56.100 0.052 0.000 1.047 84 R CB 0.847 31.159 30.300 0.020 0.000 1.016 84 R HN 0.188 nan 8.270 nan 0.000 0.477 85 V N 3.059 123.000 119.914 0.045 0.000 2.389 85 V HA 0.115 4.242 4.120 0.012 0.000 0.264 85 V C 1.091 177.197 176.094 0.020 0.000 1.049 85 V CA 0.033 62.357 62.300 0.040 0.000 0.932 85 V CB 0.685 32.547 31.823 0.066 0.000 1.011 85 V HN 1.018 nan 8.190 nan 0.000 0.475 86 A N 3.957 126.776 122.820 -0.001 0.000 1.872 86 A HA -0.006 4.322 4.320 0.012 0.000 0.214 86 A C 1.060 178.636 177.584 -0.013 0.000 1.187 86 A CA 0.970 52.998 52.037 -0.016 0.000 0.614 86 A CB 0.028 19.024 19.000 -0.007 0.000 0.826 86 A HN 0.748 nan 8.150 nan 0.000 0.442 87 Q N -0.896 118.892 119.800 -0.020 0.000 2.331 87 Q HA 0.562 4.910 4.340 0.012 0.000 0.272 87 Q C -2.163 173.832 176.000 -0.008 0.000 1.062 87 Q CA -0.493 55.304 55.803 -0.009 0.000 0.806 87 Q CB 2.468 31.209 28.738 0.005 0.000 1.312 87 Q HN 0.086 nan 8.270 nan 0.000 0.431 88 V N 5.667 125.551 119.914 -0.050 0.000 2.326 88 V HA 0.435 4.563 4.120 0.012 0.000 0.281 88 V C -0.413 175.626 176.094 -0.091 0.000 1.015 88 V CA -0.426 61.790 62.300 -0.141 0.000 0.823 88 V CB 1.209 32.839 31.823 -0.321 0.000 1.009 88 V HN 0.689 nan 8.190 nan 0.000 0.436 89 I N 6.111 126.671 120.570 -0.016 0.000 2.359 89 I HA 0.547 4.724 4.170 0.012 0.000 0.294 89 I C -0.394 175.810 176.117 0.144 0.000 0.987 89 I CA -0.325 60.993 61.300 0.029 0.000 1.225 89 I CB 1.530 39.510 38.000 -0.032 0.000 1.366 89 I HN 0.390 nan 8.210 nan 0.000 0.466 90 I N 6.752 127.452 120.570 0.217 0.000 2.647 90 I HA 0.375 4.552 4.170 0.012 0.000 0.295 90 I C -2.548 173.783 176.117 0.358 0.000 1.078 90 I CA -2.313 59.144 61.300 0.262 0.000 1.048 90 I CB 2.591 40.669 38.000 0.131 0.000 1.239 90 I HN 0.204 nan 8.210 nan 0.000 0.421 91 P HA 0.011 nan 4.420 nan 0.000 0.268 91 P C 0.603 177.940 177.300 0.063 0.000 1.204 91 P CA -0.052 63.003 63.100 -0.076 0.000 0.768 91 P CB 0.595 31.837 31.700 -0.765 0.000 0.842 92 S N 0.621 116.396 115.700 0.125 0.000 2.595 92 S HA -0.115 4.363 4.470 0.012 0.000 0.235 92 S C 1.358 175.969 174.600 0.018 0.000 0.974 92 S CA 1.305 59.558 58.200 0.088 0.000 0.942 92 S CB -1.268 61.990 63.200 0.097 0.000 0.766 92 S HN 0.565 nan 8.310 nan 0.000 0.536 93 T N -2.570 111.941 114.554 -0.073 0.000 3.107 93 T HA 0.173 4.530 4.350 0.012 0.000 0.249 93 T C 0.202 174.873 174.700 -0.049 0.000 1.096 93 T CA -0.507 61.512 62.100 -0.136 0.000 1.012 93 T CB -0.624 68.003 68.868 -0.402 0.000 0.977 93 T HN 0.456 nan 8.240 nan 0.000 0.527 94 Y N 1.979 122.219 120.300 -0.100 0.000 2.335 94 Y HA 0.519 5.076 4.550 0.013 0.000 0.331 94 Y C -0.814 175.090 175.900 0.008 0.000 1.094 94 Y CA -1.479 56.611 58.100 -0.018 0.000 1.253 94 Y CB 0.937 39.385 38.460 -0.022 0.000 1.203 94 Y HN -0.055 nan 8.280 nan 0.000 0.508 95 V N 9.514 128.855 119.914 -0.956 0.000 2.350 95 V HA 0.316 4.443 4.120 0.012 0.000 0.285 95 V C -2.210 173.316 176.094 -0.946 0.000 1.014 95 V CA -2.289 59.589 62.300 -0.703 0.000 0.831 95 V CB 1.194 32.810 31.823 -0.346 0.000 1.000 95 V HN 0.767 nan 8.190 nan 0.000 0.433 96 P HA 0.123 nan 4.420 nan 0.000 0.264 96 P C 1.093 178.324 177.300 -0.116 0.000 1.179 96 P CA 1.681 64.694 63.100 -0.146 0.000 0.763 96 P CB 0.544 32.275 31.700 0.052 0.000 0.806 97 G N 1.132 109.935 108.800 0.006 0.000 2.225 97 G HA2 -0.235 3.733 3.960 0.012 0.000 0.254 97 G HA3 -0.235 3.733 3.960 0.012 0.000 0.254 97 G C 0.438 175.276 174.900 -0.103 0.000 0.988 97 G CA 0.566 45.647 45.100 -0.032 0.000 0.625 97 G HN 0.839 nan 8.290 nan 0.000 0.527 98 T N -3.069 111.387 114.554 -0.163 0.000 2.889 98 T HA 0.690 5.048 4.350 0.012 0.000 0.278 98 T C 1.491 176.085 174.700 -0.178 0.000 0.995 98 T CA 1.061 63.034 62.100 -0.211 0.000 0.966 98 T CB 1.595 70.320 68.868 -0.240 0.000 1.237 98 T HN 0.841 nan 8.240 nan 0.000 0.591 99 T N -2.330 112.051 114.554 -0.289 0.000 3.042 99 T HA 0.216 4.573 4.350 0.012 0.000 0.245 99 T C 0.861 175.506 174.700 -0.092 0.000 1.029 99 T CA -0.165 61.730 62.100 -0.342 0.000 1.120 99 T CB -0.829 67.443 68.868 -0.992 0.000 0.917 99 T HN 0.677 nan 8.240 nan 0.000 0.467 100 N N 1.323 119.968 118.700 -0.092 0.000 2.395 100 N HA -0.096 4.651 4.740 0.012 0.000 0.246 100 N C -0.615 174.925 175.510 0.049 0.000 1.246 100 N CA -0.004 52.997 53.050 -0.081 0.000 0.879 100 N CB -0.022 38.356 38.487 -0.181 0.000 1.098 100 N HN 0.388 nan 8.380 nan 0.000 0.444 101 H N 0.305 119.394 119.070 0.030 0.000 2.748 101 H HA -0.171 4.392 4.556 0.012 0.000 0.322 101 H C -0.904 174.341 175.328 -0.138 0.000 1.208 101 H CA 0.456 56.445 56.048 -0.100 0.000 1.151 101 H CB -1.281 28.381 29.762 -0.166 0.000 1.505 101 H HN 0.586 nan 8.280 nan 0.000 0.429 102 D N 1.198 121.580 120.400 -0.030 0.000 2.631 102 D HA 0.411 5.058 4.640 0.012 0.000 0.227 102 D C 0.232 176.418 176.300 -0.190 0.000 1.146 102 D CA -0.099 53.843 54.000 -0.096 0.000 1.009 102 D CB -0.341 40.510 40.800 0.086 0.000 1.057 102 D HN 0.515 nan 8.370 nan 0.000 0.509 103 I N 0.642 121.007 120.570 -0.343 0.000 2.802 103 I HA 0.687 4.864 4.170 0.012 0.000 0.298 103 I C -1.764 174.266 176.117 -0.144 0.000 1.176 103 I CA -0.730 60.398 61.300 -0.288 0.000 1.025 103 I CB 1.848 39.485 38.000 -0.605 0.000 1.243 103 I HN 0.200 nan 8.210 nan 0.000 0.424 104 A N 6.354 129.195 122.820 0.035 0.000 2.520 104 A HA 0.720 5.048 4.320 0.012 0.000 0.298 104 A C -2.177 175.510 177.584 0.173 0.000 1.051 104 A CA -0.462 51.654 52.037 0.132 0.000 0.690 104 A CB 1.782 20.880 19.000 0.163 0.000 1.281 104 A HN 0.602 nan 8.150 nan 0.000 0.402 105 L N 2.643 123.965 121.223 0.165 0.000 2.294 105 L HA 0.729 5.076 4.340 0.012 0.000 0.283 105 L C -1.658 175.336 176.870 0.206 0.000 1.015 105 L CA -0.461 54.476 54.840 0.162 0.000 0.831 105 L CB 0.917 42.984 42.059 0.014 0.000 1.217 105 L HN 0.525 nan 8.230 nan 0.000 0.420 106 L N 5.306 126.681 121.223 0.253 0.000 2.296 106 L HA 0.560 4.908 4.340 0.012 0.000 0.286 106 L C 0.161 177.160 176.870 0.214 0.000 1.023 106 L CA -0.113 54.838 54.840 0.185 0.000 0.812 106 L CB 1.337 43.477 42.059 0.135 0.000 1.223 106 L HN 0.569 nan 8.230 nan 0.000 0.421 107 R N 3.424 123.935 120.500 0.017 0.000 2.312 107 R HA 0.591 4.938 4.340 0.012 0.000 0.311 107 R C -0.927 175.217 176.300 -0.260 0.000 1.004 107 R CA -0.624 55.205 56.100 -0.451 0.000 0.902 107 R CB 0.753 30.643 30.300 -0.683 0.000 1.073 107 R HN 0.599 nan 8.270 nan 0.000 0.457 108 L N 3.351 124.401 121.223 -0.288 0.000 2.421 108 L HA 0.149 4.496 4.340 0.012 0.000 0.263 108 L C 1.854 178.670 176.870 -0.089 0.000 1.122 108 L CA -0.363 54.404 54.840 -0.121 0.000 0.804 108 L CB 1.116 43.122 42.059 -0.087 0.000 1.150 108 L HN 0.770 nan 8.230 nan 0.000 0.457 109 H N 0.990 119.997 119.070 -0.105 0.000 2.462 109 H HA 0.010 4.572 4.556 0.011 0.000 0.292 109 H C 0.277 175.553 175.328 -0.087 0.000 1.049 109 H CA 0.701 56.696 56.048 -0.088 0.000 1.334 109 H CB 0.737 30.470 29.762 -0.050 0.000 1.404 109 H HN 0.580 nan 8.280 nan 0.000 0.544 110 Q N 0.903 120.612 119.800 -0.152 0.000 2.309 110 Q HA 0.310 4.658 4.340 0.012 0.000 0.273 110 Q C -2.807 173.125 176.000 -0.113 0.000 1.040 110 Q CA -2.357 53.325 55.803 -0.202 0.000 0.834 110 Q CB 2.931 31.540 28.738 -0.216 0.000 1.345 110 Q HN 0.080 nan 8.270 nan 0.000 0.414 111 P HA -0.053 nan 4.420 nan 0.000 0.269 111 P C -0.194 177.089 177.300 -0.029 0.000 1.211 111 P CA 0.024 63.087 63.100 -0.062 0.000 0.781 111 P CB 0.585 32.256 31.700 -0.048 0.000 0.877 112 V N -0.590 119.325 119.914 0.001 0.000 3.211 112 V HA 0.499 4.626 4.120 0.012 0.000 0.319 112 V C 0.084 176.193 176.094 0.025 0.000 1.096 112 V CA -0.940 61.371 62.300 0.019 0.000 1.029 112 V CB 1.307 33.156 31.823 0.043 0.000 1.137 112 V HN 0.261 nan 8.190 nan 0.000 0.453 113 V N 2.447 122.378 119.914 0.029 0.000 2.383 113 V HA 0.354 4.481 4.120 0.012 0.000 0.275 113 V C 0.137 176.258 176.094 0.046 0.000 1.036 113 V CA -0.413 61.906 62.300 0.031 0.000 0.889 113 V CB 0.961 32.798 31.823 0.023 0.000 0.985 113 V HN 0.701 nan 8.190 nan 0.000 0.459 114 L N 6.252 127.505 121.223 0.051 0.000 2.361 114 L HA 0.426 4.774 4.340 0.012 0.000 0.278 114 L C 0.831 177.736 176.870 0.057 0.000 1.113 114 L CA 0.359 55.236 54.840 0.062 0.000 0.849 114 L CB 0.767 42.866 42.059 0.067 0.000 1.155 114 L HN 0.935 nan 8.230 nan 0.000 0.452 115 T N -2.411 112.182 114.554 0.065 0.000 2.645 115 T HA 0.276 4.633 4.350 0.012 0.000 0.273 115 T C 0.475 175.224 174.700 0.081 0.000 0.960 115 T CA -0.682 61.462 62.100 0.073 0.000 1.051 115 T CB 1.267 70.185 68.868 0.084 0.000 1.366 115 T HN 0.346 nan 8.240 nan 0.000 0.536 116 D N -0.249 120.226 120.400 0.125 0.000 2.269 116 D HA 0.061 4.708 4.640 0.012 0.000 0.208 116 D C 1.116 177.399 176.300 -0.029 0.000 0.963 116 D CA 1.207 55.254 54.000 0.077 0.000 0.864 116 D CB -0.170 40.711 40.800 0.134 0.000 0.936 116 D HN 0.610 nan 8.370 nan 0.000 0.505 117 H N -1.580 117.471 119.070 -0.032 0.000 2.594 117 H HA 0.360 4.926 4.556 0.016 0.000 0.279 117 H C -0.479 174.823 175.328 -0.043 0.000 1.042 117 H CA -0.053 55.968 56.048 -0.045 0.000 1.177 117 H CB 0.853 30.604 29.762 -0.018 0.000 1.524 117 H HN -0.190 nan 8.280 nan 0.000 0.537 118 V N 1.436 121.391 119.914 0.069 0.000 2.516 118 V HA 0.289 4.416 4.120 0.012 0.000 0.271 118 V C -0.910 175.221 176.094 0.062 0.000 0.992 118 V CA -0.691 61.645 62.300 0.059 0.000 0.857 118 V CB 1.694 33.567 31.823 0.084 0.000 1.047 118 V HN -0.092 nan 8.190 nan 0.000 0.455 119 V N 6.046 125.992 119.914 0.054 0.000 2.709 119 V HA 0.587 4.714 4.120 0.012 0.000 0.308 119 V C -2.317 173.946 176.094 0.281 0.000 1.062 119 V CA -1.934 60.444 62.300 0.131 0.000 0.901 119 V CB 2.986 34.869 31.823 0.101 0.000 1.003 119 V HN 0.568 nan 8.190 nan 0.000 0.425 120 P HA 0.242 nan 4.420 nan 0.000 0.274 120 P C -0.882 176.633 177.300 0.357 0.000 1.231 120 P CA -0.332 62.958 63.100 0.315 0.000 0.790 120 P CB 1.568 33.394 31.700 0.209 0.000 0.951 121 L N 3.289 124.619 121.223 0.178 0.000 2.357 121 L HA 0.299 4.647 4.340 0.012 0.000 0.273 121 L C -0.354 176.459 176.870 -0.094 0.000 1.080 121 L CA -0.420 54.245 54.840 -0.293 0.000 0.803 121 L CB 0.520 42.125 42.059 -0.756 0.000 1.174 121 L HN 0.445 nan 8.230 nan 0.000 0.443 122 C N 4.305 123.539 119.300 -0.111 0.000 2.605 122 C HA 0.364 4.832 4.460 0.012 0.000 0.404 122 C C 0.263 175.350 174.990 0.162 0.000 1.284 122 C CA -0.816 58.230 59.018 0.046 0.000 2.199 122 C CB 0.102 27.862 27.740 0.034 0.000 2.647 122 C HN 0.688 nan 8.230 nan 0.000 0.604 123 L N 6.511 127.841 121.223 0.179 0.000 2.264 123 L HA 0.514 4.862 4.340 0.012 0.000 0.289 123 L C -1.598 175.411 176.870 0.232 0.000 1.044 123 L CA -1.142 53.808 54.840 0.183 0.000 0.807 123 L CB 0.660 42.797 42.059 0.129 0.000 1.192 123 L HN 0.563 nan 8.230 nan 0.000 0.425 124 P HA 0.215 nan 4.420 nan 0.000 0.279 124 P C -0.992 176.382 177.300 0.123 0.000 1.276 124 P CA -0.617 62.593 63.100 0.184 0.000 0.801 124 P CB 0.882 32.653 31.700 0.118 0.000 1.127 125 E N -0.090 120.169 120.200 0.097 0.000 2.313 125 E HA 0.106 4.464 4.350 0.012 0.000 0.272 125 E C 1.325 177.973 176.600 0.080 0.000 1.038 125 E CA -0.384 56.060 56.400 0.072 0.000 0.863 125 E CB 1.161 30.881 29.700 0.033 0.000 1.060 125 E HN 0.364 nan 8.360 nan 0.000 0.402 126 R N 1.053 121.588 120.500 0.058 0.000 2.122 126 R HA -0.226 4.121 4.340 0.012 0.000 0.236 126 R C 2.308 178.609 176.300 0.002 0.000 1.129 126 R CA 2.847 58.967 56.100 0.033 0.000 0.925 126 R CB -0.617 29.702 30.300 0.031 0.000 0.850 126 R HN 0.763 nan 8.270 nan 0.000 0.431 127 T N -1.230 113.329 114.554 0.009 0.000 2.759 127 T HA -0.208 4.149 4.350 0.012 0.000 0.269 127 T C 0.902 175.589 174.700 -0.022 0.000 1.042 127 T CA 0.771 62.863 62.100 -0.014 0.000 1.140 127 T CB -0.601 68.265 68.868 -0.002 0.000 0.864 127 T HN 0.242 nan 8.240 nan 0.000 0.455 128 F N 3.055 122.914 119.950 -0.150 0.000 2.563 128 F HA 0.444 4.978 4.527 0.012 0.000 0.363 128 F C -0.059 175.573 175.800 -0.280 0.000 1.123 128 F CA -0.465 57.399 58.000 -0.228 0.000 1.307 128 F CB 0.244 39.088 39.000 -0.261 0.000 1.115 128 F HN 0.166 nan 8.300 nan 0.000 0.592 135 F N 1.189 121.136 119.950 -0.005 0.000 2.403 135 F HA 0.685 5.220 4.527 0.012 0.000 0.326 135 F C 0.223 176.029 175.800 0.010 0.000 1.081 135 F CA -0.184 57.825 58.000 0.015 0.000 1.041 135 F CB 2.094 41.125 39.000 0.051 0.000 1.234 135 F HN -0.090 nan 8.300 nan 0.000 0.503 136 S N 0.755 116.538 115.700 0.138 0.000 2.625 136 S HA 0.676 5.153 4.470 0.012 0.000 0.271 136 S C -1.490 173.107 174.600 -0.006 0.000 1.161 136 S CA -0.807 57.387 58.200 -0.009 0.000 0.820 136 S CB 1.696 64.632 63.200 -0.441 0.000 1.137 136 S HN 0.395 nan 8.310 nan 0.000 0.470 137 L N 2.320 123.544 121.223 0.002 0.000 2.305 137 L HA 0.687 5.034 4.340 0.012 0.000 0.284 137 L C -0.461 176.386 176.870 -0.040 0.000 1.013 137 L CA -0.921 53.931 54.840 0.021 0.000 0.819 137 L CB 1.507 43.603 42.059 0.061 0.000 1.227 137 L HN 0.512 nan 8.230 nan 0.000 0.417 138 V N 0.696 120.616 119.914 0.009 0.000 2.547 138 V HA 0.941 5.068 4.120 0.012 0.000 0.299 138 V C -0.015 176.111 176.094 0.053 0.000 1.040 138 V CA -0.247 62.099 62.300 0.077 0.000 0.913 138 V CB 1.583 33.521 31.823 0.192 0.000 0.992 138 V HN 0.864 nan 8.190 nan 0.000 0.449 139 S N 1.996 117.719 115.700 0.037 0.000 2.671 139 S HA 1.065 5.542 4.470 0.012 0.000 0.277 139 S C -0.109 174.438 174.600 -0.087 0.000 1.165 139 S CA -0.188 57.974 58.200 -0.065 0.000 0.822 139 S CB 1.464 64.576 63.200 -0.148 0.000 1.150 139 S HN 2.557 nan 8.310 nan 0.000 0.479 140 G N -0.748 107.905 108.800 -0.245 0.000 2.359 140 G HA2 0.285 4.252 3.960 0.012 0.000 0.293 140 G HA3 0.285 4.252 3.960 0.012 0.000 0.293 140 G C -1.436 173.295 174.900 -0.282 0.000 1.300 140 G CA -0.657 44.302 45.100 -0.235 0.000 0.888 140 G HN 0.687 nan 8.290 nan 0.000 0.541 141 W N 1.445 122.741 121.300 -0.006 0.000 3.067 141 W HA 0.415 5.082 4.660 0.011 0.000 0.417 141 W C 1.133 177.649 176.519 -0.005 0.000 1.029 141 W CA -0.085 57.252 57.345 -0.014 0.000 1.992 141 W CB 0.705 30.154 29.460 -0.018 0.000 1.122 141 W HN 0.839 nan 8.180 nan 0.000 0.681 142 G N 1.250 110.156 108.800 0.177 0.000 2.525 142 G HA2 0.134 4.102 3.960 0.012 0.000 0.276 142 G HA3 0.134 4.102 3.960 0.012 0.000 0.276 142 G C -0.092 174.858 174.900 0.084 0.000 1.388 142 G CA -0.346 44.825 45.100 0.118 0.000 1.050 142 G HN -0.014 nan 8.290 nan 0.000 0.520 143 Q N -0.940 118.898 119.800 0.062 0.000 2.349 143 Q HA 0.210 4.557 4.340 0.012 0.000 0.287 143 Q C 1.127 177.150 176.000 0.037 0.000 1.044 143 Q CA 0.261 56.091 55.803 0.045 0.000 0.918 143 Q CB 0.785 29.544 28.738 0.036 0.000 1.242 143 Q HN 0.380 nan 8.270 nan 0.000 0.405 144 L N 1.092 122.333 121.223 0.030 0.000 2.554 144 L HA 0.281 4.629 4.340 0.012 0.000 0.225 144 L C -0.017 176.863 176.870 0.017 0.000 1.104 144 L CA 0.215 55.068 54.840 0.022 0.000 0.866 144 L CB 0.151 42.221 42.059 0.020 0.000 1.047 144 L HN 0.426 nan 8.230 nan 0.000 0.468 145 L N -1.143 120.091 121.223 0.018 0.000 2.505 145 L HA 0.210 4.557 4.340 0.012 0.000 0.259 145 L C 0.371 177.250 176.870 0.016 0.000 0.952 145 L CA -0.546 54.303 54.840 0.014 0.000 0.840 145 L CB 2.429 44.494 42.059 0.011 0.000 1.358 145 L HN -0.240 nan 8.230 nan 0.000 0.409 146 D N 1.261 121.669 120.400 0.014 0.000 2.248 146 D HA -0.212 4.435 4.640 0.012 0.000 0.189 146 D C 1.042 177.350 176.300 0.014 0.000 1.011 146 D CA 1.784 55.792 54.000 0.014 0.000 0.868 146 D CB 0.309 41.116 40.800 0.011 0.000 0.931 146 D HN 0.466 nan 8.370 nan 0.000 0.449 150 A N -0.797 122.035 122.820 0.020 0.000 2.326 150 A HA 0.924 5.251 4.320 0.012 0.000 0.303 150 A C 1.081 178.686 177.584 0.036 0.000 1.164 150 A CA 0.605 52.656 52.037 0.024 0.000 0.929 150 A CB 0.226 19.238 19.000 0.020 0.000 1.363 150 A HN 2.006 nan 8.150 nan 0.000 0.498 151 T N -1.773 112.807 114.554 0.042 0.000 2.667 151 T HA 0.542 4.900 4.350 0.012 0.000 0.305 151 T C 0.216 174.964 174.700 0.080 0.000 1.022 151 T CA 0.149 62.290 62.100 0.068 0.000 0.995 151 T CB 0.457 69.368 68.868 0.071 0.000 1.026 151 T HN 1.636 nan 8.240 nan 0.000 0.527 152 A N 0.262 123.159 122.820 0.128 0.000 2.350 152 A HA 0.676 5.003 4.320 0.012 0.000 0.324 152 A C 1.049 178.767 177.584 0.223 0.000 1.118 152 A CA -1.036 51.083 52.037 0.136 0.000 0.783 152 A CB 0.782 19.842 19.000 0.100 0.000 1.236 152 A HN 0.872 nan 8.150 nan 0.000 0.457 153 L N 0.511 121.835 121.223 0.168 0.000 2.131 153 L HA 0.047 4.395 4.340 0.012 0.000 0.206 153 L C 0.936 177.991 176.870 0.308 0.000 1.087 153 L CA 1.101 56.049 54.840 0.180 0.000 0.767 153 L CB -0.057 42.061 42.059 0.098 0.000 0.917 153 L HN 0.710 nan 8.230 nan 0.000 0.441 154 E N 0.610 120.956 120.200 0.242 0.000 2.179 154 E HA 0.251 4.608 4.350 0.012 0.000 0.275 154 E C -0.901 175.644 176.600 -0.091 0.000 0.945 154 E CA -1.041 55.479 56.400 0.201 0.000 0.792 154 E CB 2.116 31.919 29.700 0.172 0.000 1.125 154 E HN -0.118 nan 8.360 nan 0.000 0.397 155 L N 4.115 125.068 121.223 -0.451 0.000 2.667 155 L HA -0.046 4.302 4.340 0.012 0.000 0.278 155 L C -0.755 175.762 176.870 -0.590 0.000 1.217 155 L CA 1.055 55.313 54.840 -0.970 0.000 0.935 155 L CB -0.004 41.429 42.059 -1.042 0.000 1.193 155 L HN 0.508 nan 8.230 nan 0.000 0.493 156 M N 5.741 125.054 119.600 -0.478 0.000 2.478 156 M HA 0.528 5.015 4.480 0.012 0.000 0.327 156 M C -0.440 175.718 176.300 -0.236 0.000 1.187 156 M CA -0.530 54.612 55.300 -0.264 0.000 1.022 156 M CB 1.461 33.972 32.600 -0.148 0.000 1.629 156 M HN 0.479 nan 8.290 nan 0.000 0.461 157 V N 3.246 123.069 119.914 -0.152 0.000 3.078 157 V HA 0.853 4.980 4.120 0.012 0.000 0.311 157 V C -2.070 174.004 176.094 -0.033 0.000 1.138 157 V CA -0.732 61.505 62.300 -0.106 0.000 1.007 157 V CB 2.902 34.647 31.823 -0.130 0.000 1.045 157 V HN 0.823 nan 8.190 nan 0.000 0.432 158 L N 3.897 125.128 121.223 0.015 0.000 2.518 158 L HA 0.591 4.938 4.340 0.012 0.000 0.257 158 L C -1.052 175.891 176.870 0.122 0.000 0.980 158 L CA -0.187 54.696 54.840 0.073 0.000 0.837 158 L CB 2.347 44.464 42.059 0.097 0.000 1.410 158 L HN 0.794 nan 8.230 nan 0.000 0.410 159 N N 2.245 121.059 118.700 0.191 0.000 2.424 159 N HA 0.694 5.441 4.740 0.012 0.000 0.271 159 N C -1.360 174.377 175.510 0.378 0.000 0.985 159 N CA -0.472 52.750 53.050 0.286 0.000 0.921 159 N CB 1.513 40.195 38.487 0.324 0.000 1.149 159 N HN 0.563 nan 8.380 nan 0.000 0.492 160 V N 1.804 121.856 119.914 0.230 0.000 2.876 160 V HA 0.738 4.865 4.120 0.012 0.000 0.312 160 V C -2.732 173.169 176.094 -0.322 0.000 1.085 160 V CA -2.211 60.115 62.300 0.045 0.000 0.945 160 V CB 2.027 33.904 31.823 0.091 0.000 1.017 160 V HN 0.501 nan 8.190 nan 0.000 0.428 161 P HA 0.424 nan 4.420 nan 0.000 0.282 161 P C -1.107 175.964 177.300 -0.383 0.000 1.249 161 P CA -0.508 62.083 63.100 -0.848 0.000 0.806 161 P CB 1.720 32.841 31.700 -0.965 0.000 0.984 162 R N 2.040 122.362 120.500 -0.296 0.000 2.540 162 R HA 0.604 4.951 4.340 0.012 0.000 0.287 162 R C -0.949 175.216 176.300 -0.225 0.000 0.980 162 R CA -0.636 55.346 56.100 -0.197 0.000 0.966 162 R CB 0.480 30.634 30.300 -0.244 0.000 1.106 162 R HN 0.332 nan 8.270 nan 0.000 0.480 163 L N 3.119 124.216 121.223 -0.210 0.000 2.354 163 L HA 0.489 4.836 4.340 0.012 0.000 0.264 163 L C -0.117 176.641 176.870 -0.186 0.000 1.008 163 L CA -0.579 54.112 54.840 -0.248 0.000 0.819 163 L CB 1.888 43.695 42.059 -0.420 0.000 1.339 163 L HN 0.636 nan 8.230 nan 0.000 0.420 164 M N 0.564 120.063 119.600 -0.167 0.000 2.235 164 M HA 0.161 4.649 4.480 0.012 0.000 0.351 164 M C 1.243 177.476 176.300 -0.111 0.000 1.178 164 M CA -0.186 55.040 55.300 -0.124 0.000 1.143 164 M CB 1.319 33.853 32.600 -0.110 0.000 1.530 164 M HN 0.778 nan 8.290 nan 0.000 0.461 165 T N 0.706 115.221 114.554 -0.066 0.000 2.649 165 T HA -0.294 4.063 4.350 0.012 0.000 0.268 165 T C 1.554 176.218 174.700 -0.060 0.000 1.036 165 T CA 2.069 64.140 62.100 -0.049 0.000 1.157 165 T CB -0.262 68.598 68.868 -0.014 0.000 0.861 165 T HN 0.742 nan 8.240 nan 0.000 0.445 166 Q N 0.603 120.369 119.800 -0.055 0.000 2.014 166 Q HA -0.229 4.118 4.340 0.012 0.000 0.207 166 Q C 1.922 177.885 176.000 -0.061 0.000 0.993 166 Q CA 2.121 57.896 55.803 -0.046 0.000 0.850 166 Q CB -0.188 28.524 28.738 -0.042 0.000 0.916 166 Q HN 0.477 nan 8.270 nan 0.000 0.417 167 D N 0.082 120.427 120.400 -0.092 0.000 2.117 167 D HA -0.179 4.468 4.640 0.012 0.000 0.197 167 D C 2.031 178.236 176.300 -0.158 0.000 0.987 167 D CA 1.239 55.172 54.000 -0.111 0.000 0.829 167 D CB -0.829 39.887 40.800 -0.140 0.000 0.961 167 D HN 0.390 nan 8.370 nan 0.000 0.460 168 c N 1.005 119.457 118.600 -0.246 0.000 2.403 168 c HA -0.110 4.467 4.570 0.012 0.000 0.277 168 c C 1.244 175.289 174.090 -0.075 0.000 1.248 168 c CA 0.007 56.133 56.329 -0.339 0.000 1.762 168 c CB -1.149 41.191 42.510 -0.283 0.000 2.014 168 c HN 0.140 nan 8.230 nan 0.000 0.486 169 L N 2.095 123.301 121.223 -0.028 0.000 2.397 169 L HA 0.326 4.673 4.340 0.012 0.000 0.271 169 L C -1.000 175.896 176.870 0.043 0.000 1.148 169 L CA -1.335 53.525 54.840 0.033 0.000 0.825 169 L CB -0.485 41.589 42.059 0.025 0.000 1.117 169 L HN 0.279 nan 8.230 nan 0.000 0.456 176 I N 1.906 122.590 120.570 0.189 0.000 2.311 176 I HA 0.057 4.234 4.170 0.012 0.000 0.297 176 I C 1.748 177.940 176.117 0.125 0.000 1.131 176 I CA 0.086 61.499 61.300 0.190 0.000 1.289 176 I CB -1.273 36.798 38.000 0.119 0.000 1.446 176 I HN 0.571 nan 8.210 nan 0.000 0.524 177 T N 2.994 117.631 114.554 0.138 0.000 2.715 177 T HA 0.112 4.469 4.350 0.012 0.000 0.320 177 T C 1.221 175.968 174.700 0.077 0.000 1.046 177 T CA -0.429 61.741 62.100 0.118 0.000 0.983 177 T CB 0.942 69.912 68.868 0.171 0.000 1.183 177 T HN 0.636 nan 8.240 nan 0.000 0.522 178 E N -0.300 119.906 120.200 0.009 0.000 2.502 178 E HA -0.046 4.311 4.350 0.012 0.000 0.194 178 E C 0.147 176.545 176.600 -0.337 0.000 1.062 178 E CA 0.398 56.692 56.400 -0.177 0.000 0.867 178 E CB -0.389 29.137 29.700 -0.289 0.000 0.888 178 E HN 0.848 nan 8.360 nan 0.000 0.510 179 Y N 1.342 121.643 120.300 0.002 0.000 2.571 179 Y HA 0.343 4.900 4.550 0.012 0.000 0.275 179 Y C 0.831 176.786 175.900 0.091 0.000 1.179 179 Y CA -0.323 57.792 58.100 0.026 0.000 1.242 179 Y CB 0.101 38.520 38.460 -0.069 0.000 1.126 179 Y HN 0.041 nan 8.280 nan 0.000 0.524 180 M N -0.650 119.040 119.600 0.150 0.000 2.603 180 M HA 0.626 5.113 4.480 0.012 0.000 0.275 180 M C -1.601 174.740 176.300 0.068 0.000 1.226 180 M CA -1.153 54.183 55.300 0.060 0.000 0.870 180 M CB 2.568 35.230 32.600 0.105 0.000 1.716 180 M HN -0.021 nan 8.290 nan 0.000 0.482 181 F N -1.105 118.851 119.950 0.010 0.000 2.626 181 F HA 0.917 5.452 4.527 0.012 0.000 0.311 181 F C -1.463 174.315 175.800 -0.036 0.000 1.088 181 F CA -1.030 56.943 58.000 -0.045 0.000 0.949 181 F CB 1.061 40.010 39.000 -0.086 0.000 1.322 181 F HN 0.778 nan 8.300 nan 0.000 0.461 182 c N 1.908 120.633 118.600 0.207 0.000 2.364 182 c HA 0.947 5.524 4.570 0.012 0.000 0.356 182 c C 0.085 174.330 174.090 0.258 0.000 1.201 182 c CA -0.300 56.097 56.329 0.114 0.000 2.227 182 c CB 0.592 43.050 42.510 -0.087 0.000 2.387 182 c HN 1.089 nan 8.230 nan 0.000 0.546 183 A N 1.667 124.680 122.820 0.322 0.000 2.550 183 A HA 0.645 4.973 4.320 0.012 0.000 0.282 183 A C -1.384 176.391 177.584 0.319 0.000 1.071 183 A CA -0.402 51.785 52.037 0.251 0.000 0.838 183 A CB 0.181 19.313 19.000 0.219 0.000 1.361 183 A HN 0.732 nan 8.150 nan 0.000 0.408 184 Y N 0.974 121.315 120.300 0.067 0.000 2.403 184 Y HA 0.478 5.036 4.550 0.012 0.000 0.323 184 Y C 1.612 177.270 175.900 -0.403 0.000 1.226 184 Y CA 0.034 58.089 58.100 -0.075 0.000 1.235 184 Y CB 1.746 40.194 38.460 -0.018 0.000 1.248 184 Y HN 0.706 nan 8.280 nan 0.000 0.489 185 S N -1.776 113.687 115.700 -0.395 0.000 2.539 185 S HA -0.021 4.457 4.470 0.012 0.000 0.221 185 S C 0.605 175.086 174.600 -0.199 0.000 0.987 185 S CA 0.162 58.054 58.200 -0.513 0.000 0.929 185 S CB -0.343 62.413 63.200 -0.740 0.000 0.832 185 S HN 0.744 nan 8.310 nan 0.000 0.492 186 D N 1.689 122.048 120.400 -0.069 0.000 2.348 186 D HA 0.221 4.868 4.640 0.012 0.000 0.216 186 D C 1.248 177.524 176.300 -0.040 0.000 0.970 186 D CA 0.702 54.679 54.000 -0.038 0.000 0.889 186 D CB -0.907 39.893 40.800 -0.000 0.000 0.912 186 D HN 0.642 nan 8.370 nan 0.000 0.524 187 G N 0.716 109.493 108.800 -0.039 0.000 2.638 187 G HA2 -0.249 3.718 3.960 0.012 0.000 0.269 187 G HA3 -0.249 3.718 3.960 0.012 0.000 0.269 187 G C -0.279 174.604 174.900 -0.028 0.000 1.141 187 G CA -0.365 44.719 45.100 -0.026 0.000 1.081 187 G HN 0.389 nan 8.290 nan 0.000 0.527 188 K N 0.168 120.515 120.400 -0.089 0.000 2.397 188 K HA 0.473 4.800 4.320 0.012 0.000 0.265 188 K C 0.214 176.903 176.600 0.149 0.000 0.982 188 K CA 0.498 56.782 56.287 -0.006 0.000 0.931 188 K CB 0.545 32.983 32.500 -0.104 0.000 0.943 188 K HN 0.467 nan 8.250 nan 0.000 0.501 189 D N -0.784 119.705 120.400 0.148 0.000 3.058 189 D HA 0.006 4.654 4.640 0.012 0.000 0.275 189 D C -1.124 175.256 176.300 0.133 0.000 1.089 189 D CA -0.244 53.857 54.000 0.167 0.000 0.722 189 D CB 0.434 41.298 40.800 0.105 0.000 1.454 189 D HN 0.454 nan 8.370 nan 0.000 0.453 190 S N 0.214 116.008 115.700 0.157 0.000 2.661 190 S HA 0.741 5.219 4.470 0.012 0.000 0.265 190 S C 0.056 174.691 174.600 0.059 0.000 1.225 190 S CA -0.483 57.793 58.200 0.127 0.000 0.986 190 S CB 1.392 64.708 63.200 0.194 0.000 1.008 190 S HN 0.839 nan 8.310 nan 0.000 0.565 191 c N -0.124 118.507 118.600 0.051 0.000 3.173 191 c HA 0.533 5.111 4.570 0.012 0.000 0.310 191 c C 1.561 175.678 174.090 0.045 0.000 1.306 191 c CA -0.607 55.742 56.329 0.034 0.000 1.426 191 c CB 1.273 43.805 42.510 0.037 0.000 1.800 191 c HN 1.209 nan 8.230 nan 0.000 0.470 192 K N 1.814 122.239 120.400 0.041 0.000 2.067 192 K HA -0.252 4.076 4.320 0.012 0.000 0.226 192 K C 1.493 178.141 176.600 0.080 0.000 1.046 192 K CA 2.852 59.179 56.287 0.065 0.000 0.967 192 K CB -0.924 31.609 32.500 0.054 0.000 0.749 192 K HN 1.005 nan 8.250 nan 0.000 0.456 193 G N 0.100 108.940 108.800 0.067 0.000 2.564 193 G HA2 -0.201 3.766 3.960 0.012 0.000 0.216 193 G HA3 -0.201 3.766 3.960 0.012 0.000 0.216 193 G C 0.758 175.714 174.900 0.094 0.000 1.124 193 G CA 0.972 46.114 45.100 0.071 0.000 0.764 193 G HN 0.497 nan 8.290 nan 0.000 0.550 194 D N 0.079 120.535 120.400 0.094 0.000 2.349 194 D HA 0.092 4.740 4.640 0.012 0.000 0.214 194 D C 0.885 177.252 176.300 0.112 0.000 1.063 194 D CA 0.038 54.102 54.000 0.108 0.000 0.847 194 D CB 0.351 41.210 40.800 0.099 0.000 0.933 194 D HN 0.086 nan 8.370 nan 0.000 0.513 195 S N -0.348 115.416 115.700 0.107 0.000 2.561 195 S HA 0.243 4.720 4.470 0.012 0.000 0.294 195 S C 1.607 176.246 174.600 0.066 0.000 1.294 195 S CA 0.844 59.121 58.200 0.128 0.000 1.055 195 S CB 0.933 64.246 63.200 0.188 0.000 0.819 195 S HN 0.486 nan 8.310 nan 0.000 0.503 196 G N 2.007 110.862 108.800 0.091 0.000 2.267 196 G HA2 -0.215 3.753 3.960 0.012 0.000 0.257 196 G HA3 -0.215 3.753 3.960 0.012 0.000 0.257 196 G C 0.481 175.462 174.900 0.136 0.000 0.998 196 G CA 0.055 45.203 45.100 0.080 0.000 0.620 196 G HN 1.179 nan 8.290 nan 0.000 0.529 197 G N 1.226 110.117 108.800 0.152 0.000 2.664 197 G HA2 0.502 4.469 3.960 0.012 0.000 0.242 197 G HA3 0.502 4.469 3.960 0.012 0.000 0.242 197 G C -1.289 173.733 174.900 0.204 0.000 1.225 197 G CA 0.113 45.316 45.100 0.173 0.000 0.849 197 G HN 0.429 nan 8.290 nan 0.000 0.581 198 P HA 0.106 nan 4.420 nan 0.000 0.276 198 P C -0.791 176.651 177.300 0.237 0.000 1.261 198 P CA -0.138 63.085 63.100 0.204 0.000 0.800 198 P CB 1.124 32.928 31.700 0.173 0.000 1.066 199 H N 0.127 119.269 119.070 0.121 0.000 2.651 199 H HA 0.477 5.041 4.556 0.012 0.000 0.252 199 H C -1.421 173.974 175.328 0.113 0.000 1.365 199 H CA -0.546 55.549 56.048 0.078 0.000 1.539 199 H CB 0.151 29.926 29.762 0.023 0.000 1.621 199 H HN 0.418 nan 8.280 nan 0.000 0.526 200 A N 3.350 126.183 122.820 0.021 0.000 2.328 200 A HA 0.499 4.826 4.320 0.012 0.000 0.284 200 A C 0.066 177.823 177.584 0.288 0.000 1.160 200 A CA -0.289 51.826 52.037 0.129 0.000 0.818 200 A CB 0.434 19.458 19.000 0.040 0.000 1.087 200 A HN 0.572 nan 8.150 nan 0.000 0.504 201 T N 1.909 116.653 114.554 0.317 0.000 2.824 201 T HA 0.406 4.763 4.350 0.012 0.000 0.280 201 T C -0.603 174.190 174.700 0.155 0.000 0.995 201 T CA -0.008 62.235 62.100 0.239 0.000 1.009 201 T CB 0.652 69.605 68.868 0.141 0.000 0.955 201 T HN 0.674 nan 8.240 nan 0.000 0.452 202 H N 2.123 120.964 119.070 -0.382 0.000 2.556 202 H HA 0.486 5.050 4.556 0.013 0.000 0.310 202 H C -1.639 173.511 175.328 -0.297 0.000 1.057 202 H CA -0.863 54.607 56.048 -0.964 0.000 1.264 202 H CB 0.121 28.887 29.762 -1.660 0.000 1.404 202 H HN 0.665 nan 8.280 nan 0.000 0.462 203 Y N 4.320 124.347 120.300 -0.456 0.000 2.386 203 Y HA 0.266 4.823 4.550 0.012 0.000 0.334 203 Y C 0.010 175.764 175.900 -0.244 0.000 1.002 203 Y CA -1.046 56.905 58.100 -0.248 0.000 1.068 203 Y CB 0.934 39.422 38.460 0.048 0.000 1.203 203 Y HN 0.821 nan 8.280 nan 0.000 0.443 204 R N 4.571 124.526 120.500 -0.908 0.000 3.118 204 R HA -0.257 4.090 4.340 0.012 0.000 0.238 204 R C 1.004 177.101 176.300 -0.339 0.000 0.884 204 R CA 1.320 57.047 56.100 -0.621 0.000 0.601 204 R CB -1.656 28.258 30.300 -0.645 0.000 1.009 204 R HN 1.347 nan 8.270 nan 0.000 0.478 205 G N -1.562 106.992 108.800 -0.409 0.000 2.199 205 G HA2 -0.316 3.651 3.960 0.012 0.000 0.254 205 G HA3 -0.316 3.651 3.960 0.012 0.000 0.254 205 G C 0.198 175.092 174.900 -0.011 0.000 0.982 205 G CA 0.521 45.545 45.100 -0.128 0.000 0.632 205 G HN 0.465 nan 8.290 nan 0.000 0.529 206 T N -0.353 114.129 114.554 -0.120 0.000 2.900 206 T HA 0.551 4.908 4.350 0.012 0.000 0.295 206 T C -1.038 173.504 174.700 -0.264 0.000 1.044 206 T CA -0.455 61.584 62.100 -0.102 0.000 0.995 206 T CB 1.372 70.136 68.868 -0.173 0.000 1.072 206 T HN 0.314 nan 8.240 nan 0.000 0.473 207 W N 2.043 123.231 121.300 -0.187 0.000 2.438 207 W HA 0.670 5.340 4.660 0.016 0.000 0.324 207 W C -0.704 175.460 176.519 -0.591 0.000 1.119 207 W CA -0.421 56.785 57.345 -0.233 0.000 1.221 207 W CB 0.642 29.973 29.460 -0.215 0.000 1.253 207 W HN 0.563 nan 8.180 nan 0.000 0.555 208 Y N 1.539 121.934 120.300 0.158 0.000 2.605 208 Y HA 0.525 5.083 4.550 0.013 0.000 0.343 208 Y C -0.582 175.334 175.900 0.028 0.000 1.036 208 Y CA -1.537 56.609 58.100 0.077 0.000 1.065 208 Y CB 1.200 39.752 38.460 0.153 0.000 1.288 208 Y HN 0.118 nan 8.280 nan 0.000 0.481 209 L N 1.684 123.024 121.223 0.195 0.000 2.260 209 L HA 0.451 4.799 4.340 0.012 0.000 0.289 209 L C 0.593 177.592 176.870 0.215 0.000 1.057 209 L CA 0.378 55.305 54.840 0.145 0.000 0.811 209 L CB 0.621 42.745 42.059 0.108 0.000 1.184 209 L HN 0.875 nan 8.230 nan 0.000 0.429 210 T N 0.346 115.063 114.554 0.272 0.000 3.058 210 T HA 0.575 4.933 4.350 0.012 0.000 0.278 210 T C 0.414 175.343 174.700 0.381 0.000 0.974 210 T CA 0.212 62.474 62.100 0.271 0.000 0.893 210 T CB 0.193 69.176 68.868 0.192 0.000 1.138 210 T HN 0.737 nan 8.240 nan 0.000 0.529 211 G N 0.587 109.628 108.800 0.403 0.000 2.692 211 G HA2 0.680 4.647 3.960 0.012 0.000 0.291 211 G HA3 0.680 4.647 3.960 0.012 0.000 0.291 211 G C -2.035 173.036 174.900 0.284 0.000 1.423 211 G CA -0.926 44.353 45.100 0.299 0.000 0.843 211 G HN 0.352 nan 8.290 nan 0.000 0.486 212 I N 0.824 121.533 120.570 0.231 0.000 2.512 212 I HA 0.210 4.387 4.170 0.012 0.000 0.287 212 I C -0.104 176.163 176.117 0.250 0.000 1.069 212 I CA -1.022 60.413 61.300 0.226 0.000 1.056 212 I CB 2.394 40.477 38.000 0.139 0.000 1.229 212 I HN 0.191 nan 8.210 nan 0.000 0.429 213 V N 5.139 125.230 119.914 0.295 0.000 2.442 213 V HA -0.071 4.057 4.120 0.012 0.000 0.272 213 V C 1.035 177.153 176.094 0.039 0.000 0.989 213 V CA 0.778 63.161 62.300 0.139 0.000 1.123 213 V CB 0.354 32.282 31.823 0.175 0.000 1.008 213 V HN 0.965 nan 8.190 nan 0.000 0.469 214 S N 5.557 121.181 115.700 -0.126 0.000 2.559 214 S HA 0.291 4.769 4.470 0.012 0.000 0.212 214 S C 0.294 174.922 174.600 0.046 0.000 0.994 214 S CA 0.304 58.527 58.200 0.038 0.000 0.903 214 S CB 0.404 63.655 63.200 0.084 0.000 0.861 214 S HN 0.891 nan 8.310 nan 0.000 0.601 215 W N -0.583 120.547 121.300 -0.284 0.000 2.871 215 W HA 0.618 5.285 4.660 0.012 0.000 0.416 215 W C -0.377 176.006 176.519 -0.225 0.000 1.108 215 W CA -0.348 56.844 57.345 -0.255 0.000 1.179 215 W CB 0.239 29.549 29.460 -0.251 0.000 1.479 215 W HN 0.599 nan 8.180 nan 0.000 0.598 216 G N -0.098 108.693 108.800 -0.015 0.000 2.322 216 G HA2 0.310 4.278 3.960 0.012 0.000 0.295 216 G HA3 0.310 4.278 3.960 0.012 0.000 0.295 216 G C -1.753 173.155 174.900 0.013 0.000 1.369 216 G CA -0.846 44.101 45.100 -0.255 0.000 0.821 216 G HN 0.470 nan 8.290 nan 0.000 0.536 220 c N 1.310 119.906 118.600 -0.006 0.000 2.955 220 c HA 0.806 5.383 4.570 0.012 0.000 0.229 220 c C 0.062 174.158 174.090 0.011 0.000 1.842 220 c CA -0.186 56.143 56.329 0.000 0.000 1.539 220 c CB -1.056 41.461 42.510 0.011 0.000 2.869 220 c HN 0.763 nan 8.230 nan 0.000 0.503 221 T N -0.058 114.518 114.554 0.036 0.000 3.289 221 T HA 0.177 4.534 4.350 0.012 0.000 0.370 221 T C -0.499 174.226 174.700 0.042 0.000 1.546 221 T CA -0.453 61.692 62.100 0.075 0.000 1.144 221 T CB 1.299 70.264 68.868 0.163 0.000 1.379 221 T HN -0.058 nan 8.240 nan 0.000 0.478 222 V N 2.624 122.537 119.914 -0.001 0.000 2.509 222 V HA 0.382 4.509 4.120 0.012 0.000 0.297 222 V C 1.513 177.492 176.094 -0.192 0.000 1.014 222 V CA 1.653 63.906 62.300 -0.079 0.000 1.127 222 V CB 0.234 32.025 31.823 -0.054 0.000 0.925 222 V HN 1.431 nan 8.190 nan 0.000 0.480 223 G N 3.673 112.298 108.800 -0.292 0.000 2.142 223 G HA2 -0.169 3.798 3.960 0.012 0.000 0.225 223 G HA3 -0.169 3.798 3.960 0.012 0.000 0.225 223 G C -0.119 174.344 174.900 -0.728 0.000 1.015 223 G CA -0.056 44.777 45.100 -0.445 0.000 0.716 223 G HN 0.836 nan 8.290 nan 0.000 0.508 224 H N -1.647 117.265 119.070 -0.263 0.000 2.996 224 H HA 0.651 5.215 4.556 0.012 0.000 0.368 224 H C -0.678 174.406 175.328 -0.407 0.000 1.185 224 H CA -0.810 55.117 56.048 -0.203 0.000 1.160 224 H CB 1.395 31.102 29.762 -0.091 0.000 1.820 224 H HN 0.069 nan 8.280 nan 0.000 0.547 225 F N -0.447 119.543 119.950 0.065 0.000 2.613 225 F HA 0.567 5.102 4.527 0.012 0.000 0.342 225 F C 1.277 177.012 175.800 -0.108 0.000 1.066 225 F CA -0.714 57.283 58.000 -0.005 0.000 1.002 225 F CB 1.137 40.122 39.000 -0.024 0.000 1.319 225 F HN 0.549 nan 8.300 nan 0.000 0.495 226 G N 0.096 108.971 108.800 0.125 0.000 2.420 226 G HA2 0.529 4.497 3.960 0.012 0.000 0.284 226 G HA3 0.529 4.497 3.960 0.012 0.000 0.284 226 G C -1.567 173.092 174.900 -0.400 0.000 1.177 226 G CA -0.470 44.520 45.100 -0.182 0.000 0.841 226 G HN 0.414 nan 8.290 nan 0.000 0.527 227 V N 1.830 121.219 119.914 -0.875 0.000 2.417 227 V HA 0.427 4.555 4.120 0.012 0.000 0.291 227 V C -1.063 174.432 176.094 -0.997 0.000 1.024 227 V CA -0.686 61.067 62.300 -0.912 0.000 0.861 227 V CB 0.721 31.662 31.823 -1.470 0.000 0.985 227 V HN 0.625 nan 8.190 nan 0.000 0.436 228 Y N 1.006 120.897 120.300 -0.682 0.000 2.468 228 Y HA 0.499 5.056 4.550 0.012 0.000 0.342 228 Y C 0.908 176.425 175.900 -0.637 0.000 1.021 228 Y CA -0.881 56.815 58.100 -0.673 0.000 1.079 228 Y CB 1.689 39.594 38.460 -0.926 0.000 1.226 228 Y HN 0.517 nan 8.280 nan 0.000 0.460 229 T N 2.879 117.348 114.554 -0.141 0.000 2.916 229 T HA 0.076 4.434 4.350 0.012 0.000 0.303 229 T C 0.367 175.096 174.700 0.048 0.000 1.025 229 T CA -0.313 61.785 62.100 -0.003 0.000 1.142 229 T CB 0.084 68.978 68.868 0.044 0.000 0.947 229 T HN 0.419 nan 8.240 nan 0.000 0.544 230 R N 3.805 124.430 120.500 0.209 0.000 2.612 230 R HA 0.186 4.533 4.340 0.012 0.000 0.273 230 R C 1.189 177.716 176.300 0.380 0.000 1.376 230 R CA -0.278 56.036 56.100 0.356 0.000 1.171 230 R CB -0.424 30.053 30.300 0.295 0.000 1.151 230 R HN 0.532 nan 8.270 nan 0.000 0.560 231 V N 2.110 122.235 119.914 0.351 0.000 2.370 231 V HA -0.366 3.762 4.120 0.012 0.000 0.252 231 V C 2.216 178.491 176.094 0.302 0.000 1.068 231 V CA 2.428 64.934 62.300 0.343 0.000 1.061 231 V CB -0.478 31.502 31.823 0.260 0.000 0.656 231 V HN 0.867 nan 8.190 nan 0.000 0.455 232 S N -0.567 115.250 115.700 0.194 0.000 2.440 232 S HA -0.271 4.207 4.470 0.012 0.000 0.240 232 S C 1.695 176.341 174.600 0.076 0.000 1.014 232 S CA 1.267 59.532 58.200 0.108 0.000 0.980 232 S CB -0.397 62.819 63.200 0.027 0.000 0.775 232 S HN 0.665 nan 8.310 nan 0.000 0.499 233 Q N -0.306 119.510 119.800 0.027 0.000 2.444 233 Q HA 0.145 4.492 4.340 0.012 0.000 0.206 233 Q C 0.128 175.995 176.000 -0.221 0.000 0.948 233 Q CA 0.610 56.318 55.803 -0.159 0.000 0.946 233 Q CB -0.069 28.443 28.738 -0.377 0.000 1.027 233 Q HN 0.879 nan 8.270 nan 0.000 0.513 234 Y N -1.428 119.011 120.300 0.232 0.000 2.641 234 Y HA 0.243 4.801 4.550 0.013 0.000 0.248 234 Y C 1.616 177.711 175.900 0.324 0.000 1.170 234 Y CA -0.366 57.901 58.100 0.279 0.000 1.201 234 Y CB 0.326 38.857 38.460 0.118 0.000 1.232 234 Y HN -0.047 nan 8.280 nan 0.000 0.537 235 I N 0.381 121.148 120.570 0.329 0.000 2.099 235 I HA -0.306 3.872 4.170 0.012 0.000 0.239 235 I C 1.965 178.214 176.117 0.220 0.000 1.066 235 I CA 1.815 63.258 61.300 0.238 0.000 1.324 235 I CB -0.206 37.890 38.000 0.161 0.000 1.037 235 I HN 0.309 nan 8.210 nan 0.000 0.401 236 E N -0.003 120.326 120.200 0.215 0.000 2.049 236 E HA -0.303 4.055 4.350 0.012 0.000 0.198 236 E C 1.891 178.633 176.600 0.238 0.000 1.007 236 E CA 1.899 58.406 56.400 0.178 0.000 0.809 236 E CB -0.379 29.416 29.700 0.159 0.000 0.749 236 E HN 0.504 nan 8.360 nan 0.000 0.450 237 W N 1.739 123.148 121.300 0.182 0.000 2.298 237 W HA -0.267 4.400 4.660 0.012 0.000 0.328 237 W C 2.010 178.582 176.519 0.088 0.000 1.259 237 W CA 1.907 59.379 57.345 0.211 0.000 1.251 237 W CB -0.644 29.064 29.460 0.414 0.000 1.161 237 W HN -0.025 nan 8.180 nan 0.000 0.466 238 L N 0.098 121.462 121.223 0.235 0.000 2.042 238 L HA -0.327 4.020 4.340 0.012 0.000 0.210 238 L C 2.731 179.467 176.870 -0.224 0.000 1.076 238 L CA 1.896 56.688 54.840 -0.080 0.000 0.749 238 L CB -1.266 40.833 42.059 0.068 0.000 0.893 238 L HN 0.152 nan 8.230 nan 0.000 0.432 239 Q N -0.014 119.734 119.800 -0.087 0.000 2.084 239 Q HA -0.273 4.075 4.340 0.012 0.000 0.202 239 Q C 2.246 178.155 176.000 -0.151 0.000 0.978 239 Q CA 1.661 57.396 55.803 -0.113 0.000 0.844 239 Q CB -0.223 28.502 28.738 -0.022 0.000 0.898 239 Q HN 0.469 nan 8.270 nan 0.000 0.426 240 K N 1.196 121.518 120.400 -0.129 0.000 2.002 240 K HA -0.134 4.194 4.320 0.012 0.000 0.209 240 K C 2.137 178.611 176.600 -0.211 0.000 1.048 240 K CA 0.843 57.053 56.287 -0.129 0.000 0.930 240 K CB -0.103 32.344 32.500 -0.089 0.000 0.714 240 K HN 0.121 nan 8.250 nan 0.000 0.438 241 L N 0.633 121.645 121.223 -0.352 0.000 2.043 241 L HA -0.218 4.129 4.340 0.012 0.000 0.212 241 L C 2.665 179.265 176.870 -0.450 0.000 1.075 241 L CA 1.424 56.008 54.840 -0.427 0.000 0.752 241 L CB -0.336 41.330 42.059 -0.654 0.000 0.891 241 L HN 0.346 nan 8.230 nan 0.000 0.432 242 M N -0.905 118.314 119.600 -0.636 0.000 2.374 242 M HA -0.154 4.333 4.480 0.012 0.000 0.264 242 M C 1.506 177.720 176.300 -0.144 0.000 1.067 242 M CA 1.466 56.310 55.300 -0.760 0.000 1.103 242 M CB -0.142 31.924 32.600 -0.889 0.000 1.402 242 M HN 0.157 nan 8.290 nan 0.000 0.444 243 R N -0.080 120.350 120.500 -0.116 0.000 2.466 243 R HA 0.120 4.468 4.340 0.012 0.000 0.279 243 R C 0.251 176.553 176.300 0.003 0.000 0.976 243 R CA -0.183 55.908 56.100 -0.014 0.000 1.081 243 R CB 0.157 30.440 30.300 -0.027 0.000 1.215 243 R HN 0.204 nan 8.270 nan 0.000 0.546 244 S N -0.218 115.484 115.700 0.003 0.000 2.593 244 S HA 0.315 4.793 4.470 0.012 0.000 0.297 244 S C -0.159 174.480 174.600 0.064 0.000 1.112 244 S CA -1.007 57.201 58.200 0.012 0.000 1.043 244 S CB 1.884 65.064 63.200 -0.033 0.000 1.054 244 S HN 0.069 nan 8.310 nan 0.000 0.516 245 E N 1.616 121.843 120.200 0.044 0.000 2.360 245 E HA 0.209 4.566 4.350 0.012 0.000 0.269 245 E C -2.356 174.275 176.600 0.052 0.000 1.022 245 E CA -1.591 54.837 56.400 0.048 0.000 0.887 245 E CB -0.155 29.562 29.700 0.028 0.000 0.990 245 E HN 0.449 nan 8.360 nan 0.000 0.426 246 P HA -0.001 nan 4.420 nan 0.000 0.263 246 P C -0.686 176.626 177.300 0.021 0.000 1.247 246 P CA 0.421 63.547 63.100 0.042 0.000 0.876 246 P CB 0.283 31.998 31.700 0.025 0.000 0.928 247 R N 4.331 124.841 120.500 0.015 0.000 2.531 247 R HA 0.340 4.688 4.340 0.012 0.000 0.273 247 R C -1.933 174.359 176.300 -0.012 0.000 1.070 247 R CA -1.597 54.502 56.100 -0.001 0.000 1.112 247 R CB -0.207 30.089 30.300 -0.007 0.000 1.049 247 R HN 0.303 nan 8.270 nan 0.000 0.508 248 P HA 0.028 nan 4.420 nan 0.000 0.270 248 P C -0.515 176.758 177.300 -0.045 0.000 1.227 248 P CA 0.353 63.437 63.100 -0.026 0.000 0.788 248 P CB 0.447 32.133 31.700 -0.024 0.000 0.926 249 G N -0.314 108.455 108.800 -0.052 0.000 2.977 249 G HA2 -0.163 3.804 3.960 0.012 0.000 0.686 249 G HA3 -0.163 3.804 3.960 0.012 0.000 0.686 249 G C 0.682 175.523 174.900 -0.098 0.000 1.088 249 G CA -0.439 44.609 45.100 -0.086 0.000 0.845 249 G HN 0.330 nan 8.290 nan 0.000 0.565 250 V N 3.049 122.901 119.914 -0.104 0.000 2.343 250 V HA -0.059 4.068 4.120 0.012 0.000 0.247 250 V C 1.808 177.796 176.094 -0.175 0.000 1.051 250 V CA 2.067 64.327 62.300 -0.068 0.000 1.036 250 V CB -0.463 31.416 31.823 0.094 0.000 0.654 250 V HN 0.797 nan 8.190 nan 0.000 0.451 251 L N 0.930 121.904 121.223 -0.414 0.000 2.305 251 L HA 0.519 4.866 4.340 0.012 0.000 0.281 251 L C -0.673 176.044 176.870 -0.255 0.000 1.085 251 L CA -0.046 54.503 54.840 -0.484 0.000 0.813 251 L CB 1.194 42.698 42.059 -0.924 0.000 1.157 251 L HN 0.196 nan 8.230 nan 0.000 0.436 252 L N 5.119 126.253 121.223 -0.148 0.000 2.457 252 L HA 0.523 4.870 4.340 0.012 0.000 0.266 252 L C -0.928 175.941 176.870 -0.003 0.000 0.979 252 L CA -0.502 54.296 54.840 -0.069 0.000 0.857 252 L CB 1.192 43.225 42.059 -0.044 0.000 1.213 252 L HN 0.490 nan 8.230 nan 0.000 0.418 253 R N 3.966 124.476 120.500 0.016 0.000 2.272 253 R HA 0.687 5.034 4.340 0.012 0.000 0.334 253 R C -0.036 176.341 176.300 0.128 0.000 1.117 253 R CA 0.344 56.496 56.100 0.087 0.000 0.966 253 R CB 0.477 30.815 30.300 0.064 0.000 1.049 253 R HN 0.733 nan 8.270 nan 0.000 0.477 254 A N 5.729 128.684 122.820 0.225 0.000 2.316 254 A HA 0.554 4.881 4.320 0.012 0.000 0.284 254 A C -2.135 175.685 177.584 0.393 0.000 1.115 254 A CA -1.608 50.586 52.037 0.262 0.000 0.812 254 A CB 0.165 19.274 19.000 0.181 0.000 1.064 254 A HN 0.474 nan 8.150 nan 0.000 0.489 255 P HA 0.361 nan 4.420 nan 0.000 0.275 255 P C -1.129 176.446 177.300 0.459 0.000 1.228 255 P CA 0.226 63.493 63.100 0.278 0.000 0.786 255 P CB 0.643 32.438 31.700 0.158 0.000 0.927 256 F N 3.145 123.147 119.950 0.086 0.000 2.588 256 F HA 0.470 5.005 4.527 0.013 0.000 0.314 256 F C -2.453 173.300 175.800 -0.078 0.000 1.134 256 F CA -2.274 55.703 58.000 -0.039 0.000 0.961 256 F CB 0.868 39.603 39.000 -0.441 0.000 1.239 256 F HN 0.211 nan 8.300 nan 0.000 0.448 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.584 63.100 -0.861 0.000 0.800 257 P CB 0.000 31.389 31.700 -0.518 0.000 0.726