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 2ve6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 3.974 3.960 0.024 0.000 0.244 1 G C 0.000 174.805 174.900 -0.158 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 2 P HA 0.360 nan 4.420 nan 0.000 0.276 2 P C -0.712 176.533 177.300 -0.092 0.000 1.230 2 P CA -0.105 62.958 63.100 -0.062 0.000 0.776 2 P CB 0.452 32.165 31.700 0.021 0.000 0.888 3 H N 0.900 119.996 119.070 0.043 0.000 2.771 3 H HA 0.276 4.847 4.556 0.026 0.000 0.364 3 H C 0.676 176.003 175.328 -0.001 0.000 1.133 3 H CA 0.470 56.523 56.048 0.007 0.000 1.423 3 H CB 0.743 30.482 29.762 -0.039 0.000 1.425 3 H HN 0.591 nan 8.280 nan 0.000 0.606 4 S N 1.983 117.757 115.700 0.122 0.000 2.570 4 S HA 0.545 5.030 4.470 0.024 0.000 0.270 4 S C -0.661 173.996 174.600 0.094 0.000 1.149 4 S CA -1.094 57.157 58.200 0.085 0.000 0.837 4 S CB 2.687 65.914 63.200 0.046 0.000 1.124 4 S HN 0.609 nan 8.310 nan 0.000 0.465 5 M N 1.679 121.354 119.600 0.125 0.000 2.530 5 M HA 0.720 5.215 4.480 0.024 0.000 0.307 5 M C -1.640 174.801 176.300 0.234 0.000 1.161 5 M CA -0.381 55.034 55.300 0.191 0.000 0.903 5 M CB 1.693 34.439 32.600 0.244 0.000 1.711 5 M HN 0.794 nan 8.290 nan 0.000 0.451 6 R N 2.920 123.587 120.500 0.278 0.000 2.626 6 R HA 0.388 4.742 4.340 0.024 0.000 0.274 6 R C -2.196 174.315 176.300 0.352 0.000 1.031 6 R CA -0.572 55.747 56.100 0.365 0.000 0.898 6 R CB 1.758 32.273 30.300 0.358 0.000 1.222 6 R HN 0.750 nan 8.270 nan 0.000 0.455 7 Y N 1.769 122.352 120.300 0.472 0.000 2.334 7 Y HA 0.421 4.986 4.550 0.025 0.000 0.336 7 Y C -0.325 175.893 175.900 0.530 0.000 0.960 7 Y CA -0.533 57.824 58.100 0.429 0.000 1.164 7 Y CB 1.183 39.816 38.460 0.288 0.000 1.155 7 Y HN 0.336 nan 8.280 nan 0.000 0.478 8 F N 2.882 123.006 119.950 0.290 0.000 2.361 8 F HA 0.389 4.929 4.527 0.022 0.000 0.364 8 F C 0.113 175.998 175.800 0.142 0.000 1.120 8 F CA -1.385 56.744 58.000 0.215 0.000 1.102 8 F CB 0.873 40.026 39.000 0.254 0.000 1.183 8 F HN 0.411 nan 8.300 nan 0.000 0.476 9 E N 1.479 121.817 120.200 0.230 0.000 2.195 9 E HA 0.633 4.997 4.350 0.024 0.000 0.271 9 E C -0.791 175.813 176.600 0.007 0.000 0.923 9 E CA -0.799 55.636 56.400 0.058 0.000 0.790 9 E CB 2.151 31.961 29.700 0.184 0.000 1.155 9 E HN 0.361 nan 8.360 nan 0.000 0.402 10 T N 1.134 115.558 114.554 -0.217 0.000 2.916 10 T HA 0.620 4.985 4.350 0.024 0.000 0.298 10 T C -1.245 173.353 174.700 -0.170 0.000 1.031 10 T CA -0.687 61.363 62.100 -0.084 0.000 0.993 10 T CB 1.525 70.379 68.868 -0.024 0.000 1.045 10 T HN 0.491 nan 8.240 nan 0.000 0.454 11 A N 2.550 125.404 122.820 0.056 0.000 2.330 11 A HA 0.794 5.128 4.320 0.024 0.000 0.313 11 A C -0.858 176.840 177.584 0.190 0.000 1.124 11 A CA -0.616 51.522 52.037 0.168 0.000 0.774 11 A CB 1.000 20.230 19.000 0.383 0.000 1.198 11 A HN 0.664 nan 8.150 nan 0.000 0.465 12 V N 2.904 122.898 119.914 0.134 0.000 2.444 12 V HA 0.525 4.659 4.120 0.024 0.000 0.294 12 V C 0.534 176.694 176.094 0.110 0.000 1.022 12 V CA -0.345 62.020 62.300 0.108 0.000 0.850 12 V CB 1.499 33.355 31.823 0.056 0.000 0.992 12 V HN 1.085 nan 8.190 nan 0.000 0.426 13 S N 5.906 121.682 115.700 0.126 0.000 2.669 13 S HA 0.881 5.365 4.470 0.024 0.000 0.270 13 S C -0.321 174.323 174.600 0.073 0.000 1.225 13 S CA -0.863 57.406 58.200 0.114 0.000 0.991 13 S CB 1.510 64.804 63.200 0.157 0.000 0.987 13 S HN 0.933 nan 8.310 nan 0.000 0.552 14 R N -1.056 119.481 120.500 0.061 0.000 2.634 14 R HA 0.457 4.811 4.340 0.024 0.000 0.263 14 R C -3.552 172.767 176.300 0.031 0.000 1.060 14 R CA -1.767 54.351 56.100 0.031 0.000 0.898 14 R CB 0.300 30.613 30.300 0.021 0.000 1.253 14 R HN 0.455 nan 8.270 nan 0.000 0.461 15 P HA 0.070 nan 4.420 nan 0.000 0.268 15 P C 0.666 177.975 177.300 0.015 0.000 1.204 15 P CA 1.427 64.538 63.100 0.018 0.000 0.768 15 P CB 1.090 32.796 31.700 0.009 0.000 0.842 16 G N 2.671 111.481 108.800 0.016 0.000 3.586 16 G HA2 -0.215 3.759 3.960 0.024 0.000 0.212 16 G HA3 -0.215 3.759 3.960 0.024 0.000 0.212 16 G C -0.209 174.700 174.900 0.015 0.000 1.411 16 G CA -0.404 44.704 45.100 0.013 0.000 0.898 16 G HN 0.515 nan 8.290 nan 0.000 0.575 17 L N 2.268 123.501 121.223 0.018 0.000 2.410 17 L HA 0.309 4.663 4.340 0.024 0.000 0.273 17 L C 1.612 178.497 176.870 0.025 0.000 1.152 17 L CA 0.972 55.824 54.840 0.020 0.000 0.855 17 L CB 1.107 43.180 42.059 0.023 0.000 1.129 17 L HN 0.738 nan 8.230 nan 0.000 0.463 18 E N 2.553 122.767 120.200 0.022 0.000 2.076 18 E HA -0.089 4.275 4.350 0.024 0.000 0.190 18 E C 0.532 177.151 176.600 0.031 0.000 0.979 18 E CA 0.356 56.769 56.400 0.022 0.000 0.807 18 E CB 0.391 30.100 29.700 0.015 0.000 0.761 18 E HN 0.618 nan 8.360 nan 0.000 0.454 19 E N 2.039 122.260 120.200 0.035 0.000 2.290 19 E HA 0.097 4.462 4.350 0.024 0.000 0.277 19 E C -2.289 174.347 176.600 0.061 0.000 1.035 19 E CA -2.166 54.263 56.400 0.048 0.000 0.873 19 E CB 0.925 30.653 29.700 0.047 0.000 1.029 19 E HN 0.101 nan 8.360 nan 0.000 0.419 20 P HA 0.197 nan 4.420 nan 0.000 0.279 20 P C -0.811 176.558 177.300 0.114 0.000 1.252 20 P CA -0.584 62.576 63.100 0.099 0.000 0.811 20 P CB 0.701 32.478 31.700 0.127 0.000 1.035 21 R N 1.513 122.073 120.500 0.100 0.000 2.316 21 R HA 0.180 4.534 4.340 0.024 0.000 0.314 21 R C -1.224 175.159 176.300 0.138 0.000 1.069 21 R CA -0.022 56.133 56.100 0.093 0.000 0.959 21 R CB -1.076 29.250 30.300 0.044 0.000 0.987 21 R HN 0.472 nan 8.270 nan 0.000 0.446 22 Y N 5.550 125.863 120.300 0.022 0.000 2.364 22 Y HA 0.564 5.129 4.550 0.025 0.000 0.340 22 Y C -1.005 174.913 175.900 0.031 0.000 0.975 22 Y CA -1.158 56.934 58.100 -0.013 0.000 1.089 22 Y CB 1.003 39.465 38.460 0.003 0.000 1.192 22 Y HN 0.552 nan 8.280 nan 0.000 0.454 23 I N 5.069 125.216 120.570 -0.705 0.000 2.533 23 I HA 0.328 4.512 4.170 0.024 0.000 0.290 23 I C -0.894 174.791 176.117 -0.721 0.000 1.056 23 I CA -0.790 60.187 61.300 -0.539 0.000 1.057 23 I CB 2.139 39.989 38.000 -0.250 0.000 1.240 23 I HN 0.553 nan 8.210 nan 0.000 0.423 24 S N 5.444 120.856 115.700 -0.480 0.000 2.502 24 S HA 0.754 5.238 4.470 0.024 0.000 0.304 24 S C -1.032 173.539 174.600 -0.048 0.000 1.097 24 S CA -0.435 57.646 58.200 -0.199 0.000 1.045 24 S CB 1.413 64.596 63.200 -0.028 0.000 1.019 24 S HN 0.316 nan 8.310 nan 0.000 0.481 25 V N 3.855 123.778 119.914 0.016 0.000 2.540 25 V HA 0.753 4.887 4.120 0.024 0.000 0.302 25 V C 0.723 176.630 176.094 -0.312 0.000 1.035 25 V CA -0.601 61.592 62.300 -0.179 0.000 0.873 25 V CB 1.706 33.387 31.823 -0.236 0.000 0.992 25 V HN 0.981 nan 8.190 nan 0.000 0.428 26 G N 2.898 111.293 108.800 -0.676 0.000 2.379 26 G HA2 0.655 4.630 3.960 0.024 0.000 0.327 26 G HA3 0.655 4.630 3.960 0.024 0.000 0.327 26 G C -1.610 172.818 174.900 -0.786 0.000 1.145 26 G CA -0.287 44.176 45.100 -1.062 0.000 0.905 26 G HN 0.490 nan 8.290 nan 0.000 0.466 27 Y N 0.566 120.830 120.300 -0.061 0.000 2.446 27 Y HA 0.548 5.114 4.550 0.027 0.000 0.345 27 Y C -0.058 176.012 175.900 0.283 0.000 0.984 27 Y CA -0.869 57.334 58.100 0.171 0.000 1.058 27 Y CB 2.895 41.305 38.460 -0.083 0.000 1.220 27 Y HN 0.334 nan 8.280 nan 0.000 0.455 28 V N 2.689 122.824 119.914 0.367 0.000 2.483 28 V HA 0.236 4.370 4.120 0.024 0.000 0.297 28 V C -0.955 175.242 176.094 0.171 0.000 1.027 28 V CA -1.196 61.171 62.300 0.111 0.000 0.855 28 V CB 1.346 33.081 31.823 -0.147 0.000 0.995 28 V HN 0.881 nan 8.190 nan 0.000 0.424 29 D N 4.661 125.138 120.400 0.129 0.000 2.697 29 D HA -0.200 4.455 4.640 0.024 0.000 0.235 29 D C 0.912 177.284 176.300 0.119 0.000 1.167 29 D CA 1.206 55.274 54.000 0.112 0.000 0.656 29 D CB -0.933 39.949 40.800 0.135 0.000 1.025 29 D HN 0.835 nan 8.370 nan 0.000 0.419 30 N N -2.653 116.106 118.700 0.098 0.000 2.815 30 N HA -0.276 4.478 4.740 0.024 0.000 0.247 30 N C 0.190 175.850 175.510 0.249 0.000 1.030 30 N CA 1.484 54.564 53.050 0.050 0.000 0.881 30 N CB -0.520 37.936 38.487 -0.052 0.000 1.134 30 N HN 0.444 nan 8.380 nan 0.000 0.582 31 K N 2.417 123.032 120.400 0.358 0.000 2.265 31 K HA 0.294 4.629 4.320 0.024 0.000 0.267 31 K C -0.333 176.501 176.600 0.391 0.000 0.994 31 K CA -0.486 56.043 56.287 0.403 0.000 0.860 31 K CB 1.007 33.753 32.500 0.410 0.000 1.099 31 K HN 0.151 nan 8.250 nan 0.000 0.448 32 E N 4.109 124.449 120.200 0.233 0.000 2.417 32 E HA -0.010 4.354 4.350 0.024 0.000 0.261 32 E C -0.292 176.313 176.600 0.007 0.000 1.000 32 E CA 0.140 56.456 56.400 -0.140 0.000 0.919 32 E CB 0.210 29.771 29.700 -0.233 0.000 0.955 32 E HN 0.663 nan 8.360 nan 0.000 0.455 33 F N 3.811 123.615 119.950 -0.245 0.000 2.747 33 F HA 0.241 4.782 4.527 0.023 0.000 0.305 33 F C -0.444 175.208 175.800 -0.247 0.000 1.065 33 F CA -0.249 57.580 58.000 -0.286 0.000 1.230 33 F CB 0.266 39.080 39.000 -0.311 0.000 1.027 33 F HN 0.143 nan 8.300 nan 0.000 0.607 34 V N -0.486 118.859 119.914 -0.949 0.000 3.078 34 V HA 0.726 4.860 4.120 0.024 0.000 0.311 34 V C -0.967 174.958 176.094 -0.281 0.000 1.138 34 V CA -1.113 60.909 62.300 -0.464 0.000 1.007 34 V CB 1.943 33.545 31.823 -0.368 0.000 1.045 34 V HN 0.436 nan 8.190 nan 0.000 0.432 35 R N 1.588 122.055 120.500 -0.056 0.000 2.668 35 R HA 0.689 5.043 4.340 0.024 0.000 0.272 35 R C -2.540 173.656 176.300 -0.173 0.000 1.019 35 R CA -0.538 55.489 56.100 -0.122 0.000 0.894 35 R CB 2.533 32.725 30.300 -0.181 0.000 1.228 35 R HN 0.863 nan 8.270 nan 0.000 0.460 36 F N 2.635 122.284 119.950 -0.502 0.000 2.565 36 F HA 0.492 5.033 4.527 0.024 0.000 0.313 36 F C -1.383 174.200 175.800 -0.361 0.000 1.091 36 F CA -0.534 57.124 58.000 -0.570 0.000 0.915 36 F CB 1.927 40.310 39.000 -1.028 0.000 1.208 36 F HN 0.434 nan 8.300 nan 0.000 0.453 37 D N 2.399 122.369 120.400 -0.718 0.000 2.936 37 D HA 0.148 4.803 4.640 0.024 0.000 0.238 37 D C 0.250 176.254 176.300 -0.493 0.000 1.248 37 D CA 0.022 53.780 54.000 -0.403 0.000 0.903 37 D CB 2.361 42.988 40.800 -0.287 0.000 1.544 37 D HN 0.582 nan 8.370 nan 0.000 0.543 38 S N 2.422 118.048 115.700 -0.124 0.000 2.447 38 S HA -0.123 4.361 4.470 0.024 0.000 0.233 38 S C 0.769 175.325 174.600 -0.075 0.000 1.006 38 S CA 0.862 59.058 58.200 -0.007 0.000 0.957 38 S CB 0.082 63.399 63.200 0.195 0.000 0.773 38 S HN 0.361 nan 8.310 nan 0.000 0.507 39 D N 1.956 122.300 120.400 -0.094 0.000 2.325 39 D HA 0.492 5.147 4.640 0.024 0.000 0.225 39 D C 0.569 176.803 176.300 -0.111 0.000 1.096 39 D CA 0.300 54.253 54.000 -0.078 0.000 0.844 39 D CB 0.383 41.150 40.800 -0.055 0.000 0.925 39 D HN 0.604 nan 8.370 nan 0.000 0.513 40 A N 0.309 123.026 122.820 -0.173 0.000 2.386 40 A HA 0.169 4.503 4.320 0.024 0.000 0.248 40 A C 1.521 179.023 177.584 -0.137 0.000 1.082 40 A CA -0.308 51.623 52.037 -0.177 0.000 0.789 40 A CB 0.588 19.433 19.000 -0.258 0.000 1.025 40 A HN 0.025 nan 8.150 nan 0.000 0.490 41 E N 0.956 121.088 120.200 -0.112 0.000 2.065 41 E HA -0.213 4.152 4.350 0.024 0.000 0.201 41 E C 0.735 177.286 176.600 -0.081 0.000 1.016 41 E CA 2.048 58.398 56.400 -0.083 0.000 0.818 41 E CB 0.009 29.664 29.700 -0.075 0.000 0.749 41 E HN 0.725 nan 8.360 nan 0.000 0.453 42 N N -0.162 118.478 118.700 -0.100 0.000 2.746 42 N HA 0.202 4.956 4.740 0.024 0.000 0.250 42 N C -2.739 172.691 175.510 -0.133 0.000 1.146 42 N CA -1.815 51.183 53.050 -0.087 0.000 0.828 42 N CB 0.909 39.357 38.487 -0.065 0.000 1.158 42 N HN -0.112 nan 8.380 nan 0.000 0.519 43 P HA 0.048 nan 4.420 nan 0.000 0.260 43 P C -0.946 176.218 177.300 -0.227 0.000 1.207 43 P CA 0.418 63.310 63.100 -0.347 0.000 0.780 43 P CB 0.263 31.791 31.700 -0.285 0.000 0.789 44 R N 1.501 121.817 120.500 -0.308 0.000 2.752 44 R HA 0.450 4.804 4.340 0.024 0.000 0.271 44 R C -1.207 175.148 176.300 0.092 0.000 1.026 44 R CA -1.066 55.081 56.100 0.078 0.000 0.901 44 R CB 0.488 30.850 30.300 0.104 0.000 1.243 44 R HN 0.034 nan 8.270 nan 0.000 0.463 45 Y N 1.674 122.209 120.300 0.391 0.000 2.605 45 Y HA 0.096 4.660 4.550 0.024 0.000 0.336 45 Y C 0.217 176.153 175.900 0.060 0.000 1.111 45 Y CA 0.728 59.037 58.100 0.348 0.000 1.422 45 Y CB 0.681 39.429 38.460 0.481 0.000 1.193 45 Y HN 0.299 nan 8.280 nan 0.000 0.526 46 E N 6.481 126.691 120.200 0.018 0.000 2.214 46 E HA 0.299 4.664 4.350 0.024 0.000 0.274 46 E C -2.593 173.895 176.600 -0.187 0.000 0.977 46 E CA -2.177 54.061 56.400 -0.271 0.000 0.827 46 E CB 1.236 30.797 29.700 -0.231 0.000 1.130 46 E HN 0.308 nan 8.360 nan 0.000 0.394 47 P HA 0.237 nan 4.420 nan 0.000 0.280 47 P C -0.081 177.142 177.300 -0.128 0.000 1.244 47 P CA -0.198 62.871 63.100 -0.053 0.000 0.784 47 P CB 0.940 32.626 31.700 -0.023 0.000 0.913 48 R N 1.365 121.779 120.500 -0.143 0.000 2.565 48 R HA 0.484 4.839 4.340 0.024 0.000 0.347 48 R C 0.059 176.262 176.300 -0.162 0.000 1.010 48 R CA -0.204 55.804 56.100 -0.153 0.000 1.126 48 R CB 1.103 31.304 30.300 -0.165 0.000 1.331 48 R HN 0.506 nan 8.270 nan 0.000 0.552 49 A N 1.369 124.028 122.820 -0.268 0.000 2.414 49 A HA 0.511 4.846 4.320 0.024 0.000 0.306 49 A C -2.129 175.231 177.584 -0.375 0.000 1.054 49 A CA -1.364 50.445 52.037 -0.379 0.000 0.724 49 A CB 1.627 20.142 19.000 -0.809 0.000 1.267 49 A HN -0.158 nan 8.150 nan 0.000 0.418 50 P HA -0.116 nan 4.420 nan 0.000 0.220 50 P C 1.175 178.492 177.300 0.027 0.000 1.148 50 P CA 1.189 64.267 63.100 -0.036 0.000 0.803 50 P CB -0.106 31.628 31.700 0.056 0.000 0.782 51 W N -1.651 119.703 121.300 0.090 0.000 2.937 51 W HA 0.151 4.825 4.660 0.023 0.000 0.245 51 W C 0.955 177.548 176.519 0.124 0.000 1.306 51 W CA -0.024 57.377 57.345 0.092 0.000 1.470 51 W CB -1.279 28.227 29.460 0.076 0.000 1.132 51 W HN -0.153 nan 8.180 nan 0.000 0.675 52 M N 1.241 120.713 119.600 -0.214 0.000 2.541 52 M HA -0.007 4.487 4.480 0.024 0.000 0.252 52 M C 1.768 178.182 176.300 0.189 0.000 1.125 52 M CA 0.768 56.040 55.300 -0.046 0.000 1.091 52 M CB -0.651 31.855 32.600 -0.158 0.000 1.420 52 M HN -0.016 nan 8.290 nan 0.000 0.486 53 E N 1.019 121.304 120.200 0.142 0.000 2.160 53 E HA -0.224 4.141 4.350 0.024 0.000 0.195 53 E C 1.725 178.449 176.600 0.207 0.000 0.991 53 E CA 1.129 57.633 56.400 0.175 0.000 0.810 53 E CB -0.250 29.507 29.700 0.094 0.000 0.742 53 E HN 0.722 nan 8.360 nan 0.000 0.466 54 Q N 0.856 120.761 119.800 0.174 0.000 2.482 54 Q HA -0.001 4.353 4.340 0.024 0.000 0.209 54 Q C 0.129 176.201 176.000 0.120 0.000 0.961 54 Q CA 0.352 56.240 55.803 0.143 0.000 0.945 54 Q CB 0.083 28.898 28.738 0.128 0.000 1.012 54 Q HN -0.024 nan 8.270 nan 0.000 0.515 55 E N 1.769 122.032 120.200 0.105 0.000 2.373 55 E HA 0.221 4.585 4.350 0.024 0.000 0.267 55 E C 0.183 176.868 176.600 0.142 0.000 1.032 55 E CA 0.273 56.637 56.400 -0.060 0.000 0.889 55 E CB 0.968 30.300 29.700 -0.613 0.000 0.984 55 E HN 0.363 nan 8.360 nan 0.000 0.425 56 G N 2.548 111.417 108.800 0.115 0.000 2.599 56 G HA2 0.181 4.155 3.960 0.024 0.000 0.264 56 G HA3 0.181 4.155 3.960 0.024 0.000 0.264 56 G C -1.627 173.470 174.900 0.328 0.000 1.200 56 G CA -1.014 44.210 45.100 0.207 0.000 0.896 56 G HN 0.286 nan 8.290 nan 0.000 0.536 57 P HA -0.072 nan 4.420 nan 0.000 0.218 57 P C 1.409 178.895 177.300 0.309 0.000 1.148 57 P CA 1.112 64.439 63.100 0.378 0.000 0.822 57 P CB 0.317 32.155 31.700 0.231 0.000 0.784 58 E N -1.525 118.805 120.200 0.217 0.000 2.106 58 E HA -0.224 4.141 4.350 0.024 0.000 0.192 58 E C 1.919 178.600 176.600 0.135 0.000 0.984 58 E CA 0.628 57.123 56.400 0.159 0.000 0.806 58 E CB -0.528 29.250 29.700 0.130 0.000 0.750 58 E HN 0.210 nan 8.360 nan 0.000 0.458 59 Y N -0.585 119.706 120.300 -0.015 0.000 2.128 59 Y HA -0.254 4.310 4.550 0.024 0.000 0.284 59 Y C 1.459 177.237 175.900 -0.205 0.000 1.154 59 Y CA 2.071 60.065 58.100 -0.177 0.000 1.149 59 Y CB -0.423 37.830 38.460 -0.346 0.000 0.976 59 Y HN 0.127 nan 8.280 nan 0.000 0.505 60 W N 1.202 122.597 121.300 0.158 0.000 2.436 60 W HA -0.071 4.603 4.660 0.023 0.000 0.284 60 W C 2.421 178.952 176.519 0.019 0.000 1.225 60 W CA 1.156 58.549 57.345 0.079 0.000 1.271 60 W CB -0.253 29.323 29.460 0.194 0.000 1.114 60 W HN 0.333 nan 8.180 nan 0.000 0.559 61 E N 0.716 121.050 120.200 0.223 0.000 2.152 61 E HA -0.117 4.247 4.350 0.024 0.000 0.192 61 E C 1.952 178.579 176.600 0.044 0.000 0.983 61 E CA 0.773 57.258 56.400 0.142 0.000 0.818 61 E CB -0.554 29.220 29.700 0.124 0.000 0.758 61 E HN 0.276 nan 8.360 nan 0.000 0.467 62 R N 0.712 121.183 120.500 -0.049 0.000 2.073 62 R HA -0.086 4.268 4.340 0.024 0.000 0.234 62 R C 2.338 178.523 176.300 -0.192 0.000 1.134 62 R CA 1.578 57.600 56.100 -0.130 0.000 0.952 62 R CB -0.132 30.047 30.300 -0.202 0.000 0.850 62 R HN 0.214 nan 8.270 nan 0.000 0.433 63 E N 0.028 120.046 120.200 -0.303 0.000 2.072 63 E HA -0.111 4.254 4.350 0.024 0.000 0.191 63 E C 2.064 178.684 176.600 0.033 0.000 0.985 63 E CA 1.487 57.666 56.400 -0.369 0.000 0.801 63 E CB -0.317 28.979 29.700 -0.674 0.000 0.750 63 E HN 0.303 nan 8.360 nan 0.000 0.452 64 T N 2.040 116.730 114.554 0.226 0.000 2.788 64 T HA -0.134 4.230 4.350 0.024 0.000 0.268 64 T C 1.816 176.583 174.700 0.111 0.000 1.044 64 T CA 0.958 63.247 62.100 0.314 0.000 1.139 64 T CB -0.053 69.017 68.868 0.337 0.000 0.867 64 T HN 0.078 nan 8.240 nan 0.000 0.454 65 Q N 1.166 120.997 119.800 0.052 0.000 2.096 65 Q HA -0.077 4.278 4.340 0.024 0.000 0.204 65 Q C 2.345 178.319 176.000 -0.044 0.000 0.982 65 Q CA 1.404 57.210 55.803 0.004 0.000 0.850 65 Q CB -0.250 28.485 28.738 -0.006 0.000 0.901 65 Q HN 0.531 nan 8.270 nan 0.000 0.422 66 K N 0.141 120.497 120.400 -0.072 0.000 2.097 66 K HA -0.071 4.263 4.320 0.024 0.000 0.206 66 K C 2.075 178.603 176.600 -0.120 0.000 1.049 66 K CA 0.999 57.224 56.287 -0.103 0.000 0.933 66 K CB -0.126 32.281 32.500 -0.154 0.000 0.717 66 K HN 0.132 nan 8.250 nan 0.000 0.442 67 A N 1.979 124.713 122.820 -0.143 0.000 1.940 67 A HA -0.189 4.145 4.320 0.024 0.000 0.219 67 A C 1.873 179.189 177.584 -0.446 0.000 1.176 67 A CA 1.467 53.245 52.037 -0.431 0.000 0.631 67 A CB -0.192 18.077 19.000 -1.217 0.000 0.814 67 A HN 0.089 nan 8.150 nan 0.000 0.446 68 K N -0.540 119.718 120.400 -0.237 0.000 2.097 68 K HA -0.086 4.248 4.320 0.024 0.000 0.205 68 K C 2.141 178.679 176.600 -0.103 0.000 1.050 68 K CA 1.240 57.457 56.287 -0.117 0.000 0.938 68 K CB -1.009 31.480 32.500 -0.018 0.000 0.718 68 K HN 0.466 nan 8.250 nan 0.000 0.442 69 G N 1.814 110.562 108.800 -0.086 0.000 2.421 69 G HA2 -0.255 3.720 3.960 0.024 0.000 0.216 69 G HA3 -0.255 3.720 3.960 0.024 0.000 0.216 69 G C 1.507 176.401 174.900 -0.011 0.000 1.171 69 G CA 0.385 45.463 45.100 -0.038 0.000 0.775 69 G HN 0.241 nan 8.290 nan 0.000 0.543 70 Q N 0.401 120.144 119.800 -0.095 0.000 2.124 70 Q HA -0.075 4.279 4.340 0.024 0.000 0.202 70 Q C 2.418 178.376 176.000 -0.070 0.000 0.977 70 Q CA 1.183 56.972 55.803 -0.023 0.000 0.850 70 Q CB -0.353 28.320 28.738 -0.109 0.000 0.901 70 Q HN 0.649 nan 8.270 nan 0.000 0.429 71 E N 0.561 120.492 120.200 -0.449 0.000 2.070 71 E HA -0.257 4.108 4.350 0.024 0.000 0.197 71 E C 2.075 178.680 176.600 0.009 0.000 1.004 71 E CA 1.308 57.517 56.400 -0.318 0.000 0.805 71 E CB 0.019 29.586 29.700 -0.221 0.000 0.744 71 E HN 0.216 nan 8.360 nan 0.000 0.451 72 Q N -0.325 119.493 119.800 0.031 0.000 2.119 72 Q HA -0.171 4.183 4.340 0.024 0.000 0.201 72 Q C 1.576 177.644 176.000 0.113 0.000 0.972 72 Q CA 1.549 57.389 55.803 0.061 0.000 0.847 72 Q CB -0.296 28.467 28.738 0.041 0.000 0.903 72 Q HN 0.417 nan 8.270 nan 0.000 0.433 73 W N -0.825 120.472 121.300 -0.006 0.000 2.379 73 W HA -0.167 4.507 4.660 0.023 0.000 0.307 73 W C 1.313 177.816 176.519 -0.027 0.000 1.200 73 W CA 1.312 58.644 57.345 -0.022 0.000 1.297 73 W CB -0.266 29.179 29.460 -0.024 0.000 1.140 73 W HN 0.154 nan 8.180 nan 0.000 0.507 74 F N 0.349 120.504 119.950 0.342 0.000 2.186 74 F HA -0.120 4.421 4.527 0.023 0.000 0.299 74 F C 2.773 178.573 175.800 0.001 0.000 1.090 74 F CA 1.992 60.133 58.000 0.236 0.000 1.307 74 F CB -0.872 38.322 39.000 0.324 0.000 1.019 74 F HN -0.230 nan 8.300 nan 0.000 0.489 75 R N 0.455 121.053 120.500 0.163 0.000 2.080 75 R HA -0.155 4.199 4.340 0.024 0.000 0.236 75 R C 2.158 178.412 176.300 -0.076 0.000 1.137 75 R CA 1.903 58.033 56.100 0.052 0.000 0.943 75 R CB -0.719 29.604 30.300 0.039 0.000 0.846 75 R HN 0.173 nan 8.270 nan 0.000 0.431 76 V N 0.514 120.335 119.914 -0.155 0.000 2.343 76 V HA -0.225 3.910 4.120 0.024 0.000 0.247 76 V C 2.358 178.228 176.094 -0.372 0.000 1.051 76 V CA 2.096 64.247 62.300 -0.248 0.000 1.036 76 V CB -0.426 31.235 31.823 -0.271 0.000 0.654 76 V HN 0.356 nan 8.190 nan 0.000 0.451 77 S N -0.041 115.340 115.700 -0.531 0.000 2.368 77 S HA -0.087 4.397 4.470 0.024 0.000 0.224 77 S C 1.935 176.263 174.600 -0.453 0.000 1.029 77 S CA 1.322 59.137 58.200 -0.642 0.000 0.988 77 S CB -0.374 62.225 63.200 -1.001 0.000 0.838 77 S HN 0.452 nan 8.310 nan 0.000 0.462 78 L N 1.114 122.187 121.223 -0.249 0.000 2.079 78 L HA -0.147 4.207 4.340 0.024 0.000 0.210 78 L C 2.839 179.580 176.870 -0.215 0.000 1.081 78 L CA 1.281 56.044 54.840 -0.129 0.000 0.752 78 L CB -0.375 41.710 42.059 0.044 0.000 0.896 78 L HN 0.278 nan 8.230 nan 0.000 0.433 79 R N 0.073 120.433 120.500 -0.233 0.000 2.062 79 R HA -0.130 4.225 4.340 0.024 0.000 0.229 79 R C 2.059 178.137 176.300 -0.370 0.000 1.128 79 R CA 1.402 57.359 56.100 -0.239 0.000 0.960 79 R CB -0.102 30.087 30.300 -0.186 0.000 0.855 79 R HN 0.402 nan 8.270 nan 0.000 0.432 80 N N 1.179 119.577 118.700 -0.504 0.000 2.069 80 N HA -0.173 4.581 4.740 0.024 0.000 0.191 80 N C 1.999 176.791 175.510 -1.197 0.000 1.031 80 N CA 1.219 53.773 53.050 -0.827 0.000 0.852 80 N CB -0.462 37.523 38.487 -0.838 0.000 1.018 80 N HN 0.202 nan 8.380 nan 0.000 0.423 81 L N 0.419 121.089 121.223 -0.923 0.000 2.043 81 L HA -0.187 4.167 4.340 0.024 0.000 0.212 81 L C 2.319 178.917 176.870 -0.454 0.000 1.075 81 L CA 0.759 55.146 54.840 -0.754 0.000 0.752 81 L CB -0.486 40.985 42.059 -0.981 0.000 0.891 81 L HN 0.129 nan 8.230 nan 0.000 0.432 82 L N -0.051 120.941 121.223 -0.385 0.000 2.042 82 L HA -0.150 4.204 4.340 0.024 0.000 0.210 82 L C 2.339 179.116 176.870 -0.154 0.000 1.076 82 L CA 2.166 56.867 54.840 -0.230 0.000 0.749 82 L CB -0.937 40.988 42.059 -0.223 0.000 0.893 82 L HN 0.196 nan 8.230 nan 0.000 0.432 83 G N -2.062 106.590 108.800 -0.247 0.000 2.394 83 G HA2 -0.272 3.702 3.960 0.024 0.000 0.215 83 G HA3 -0.272 3.702 3.960 0.024 0.000 0.215 83 G C 1.291 176.154 174.900 -0.062 0.000 1.165 83 G CA 0.703 45.703 45.100 -0.166 0.000 0.784 83 G HN 0.394 nan 8.290 nan 0.000 0.535 84 Y N -0.206 119.986 120.300 -0.179 0.000 2.224 84 Y HA -0.017 4.547 4.550 0.024 0.000 0.289 84 Y C 1.892 177.581 175.900 -0.352 0.000 1.146 84 Y CA 0.019 57.947 58.100 -0.288 0.000 1.182 84 Y CB -0.747 37.480 38.460 -0.389 0.000 0.983 84 Y HN 0.303 nan 8.280 nan 0.000 0.524 85 Y N 0.388 120.727 120.300 0.066 0.000 2.493 85 Y HA 0.159 4.723 4.550 0.025 0.000 0.275 85 Y C 0.286 176.211 175.900 0.043 0.000 1.183 85 Y CA -0.597 57.543 58.100 0.066 0.000 1.258 85 Y CB -0.559 37.966 38.460 0.110 0.000 1.108 85 Y HN 0.131 nan 8.280 nan 0.000 0.521 86 N N 1.122 119.884 118.700 0.103 0.000 2.740 86 N HA -0.227 4.528 4.740 0.024 0.000 0.248 86 N C -0.780 174.777 175.510 0.078 0.000 1.062 86 N CA 0.740 53.829 53.050 0.065 0.000 0.704 86 N CB -1.349 37.172 38.487 0.056 0.000 0.968 86 N HN 0.558 nan 8.380 nan 0.000 0.547 87 Q N 0.130 119.974 119.800 0.073 0.000 2.214 87 Q HA 0.474 4.829 4.340 0.024 0.000 0.251 87 Q C 0.442 176.472 176.000 0.050 0.000 0.936 87 Q CA -0.646 55.204 55.803 0.079 0.000 0.894 87 Q CB 1.282 30.064 28.738 0.074 0.000 1.252 87 Q HN 0.369 nan 8.270 nan 0.000 0.448 88 S N 0.244 115.989 115.700 0.075 0.000 2.601 88 S HA 0.587 5.072 4.470 0.024 0.000 0.271 88 S C 0.093 174.736 174.600 0.072 0.000 1.305 88 S CA -0.859 57.376 58.200 0.059 0.000 1.022 88 S CB 1.131 64.365 63.200 0.057 0.000 0.940 88 S HN 0.693 nan 8.310 nan 0.000 0.525 89 A N 0.973 123.821 122.820 0.047 0.000 2.366 89 A HA 0.599 4.933 4.320 0.024 0.000 0.250 89 A C 1.484 179.107 177.584 0.064 0.000 1.099 89 A CA -0.110 51.956 52.037 0.048 0.000 0.794 89 A CB -1.269 17.745 19.000 0.023 0.000 1.056 89 A HN 2.438 nan 8.150 nan 0.000 0.499 90 G N -1.081 107.757 108.800 0.064 0.000 2.153 90 G HA2 0.047 4.022 3.960 0.024 0.000 0.252 90 G HA3 0.047 4.022 3.960 0.024 0.000 0.252 90 G C 0.806 175.740 174.900 0.056 0.000 0.994 90 G CA 0.935 46.067 45.100 0.052 0.000 0.698 90 G HN 1.799 nan 8.290 nan 0.000 0.521 91 G N -1.114 107.749 108.800 0.106 0.000 2.583 91 G HA2 0.672 4.647 3.960 0.024 0.000 0.280 91 G HA3 0.672 4.647 3.960 0.024 0.000 0.280 91 G C -0.138 174.742 174.900 -0.033 0.000 1.376 91 G CA 0.503 45.625 45.100 0.037 0.000 1.043 91 G HN 1.099 nan 8.290 nan 0.000 0.538 92 S N -0.922 114.594 115.700 -0.307 0.000 2.561 92 S HA 0.638 5.122 4.470 0.024 0.000 0.303 92 S C -1.190 173.060 174.600 -0.583 0.000 1.110 92 S CA -0.740 57.306 58.200 -0.257 0.000 1.034 92 S CB 0.500 63.608 63.200 -0.155 0.000 1.010 92 S HN 0.569 nan 8.310 nan 0.000 0.482 93 H N 1.443 120.508 119.070 -0.008 0.000 2.980 93 H HA 0.430 5.000 4.556 0.024 0.000 0.367 93 H C -0.914 174.397 175.328 -0.027 0.000 1.206 93 H CA -0.670 55.342 56.048 -0.060 0.000 1.126 93 H CB 1.974 31.738 29.762 0.004 0.000 1.838 93 H HN 0.453 nan 8.280 nan 0.000 0.552 94 T N 2.315 116.872 114.554 0.005 0.000 2.829 94 T HA 0.364 4.729 4.350 0.024 0.000 0.280 94 T C -0.643 174.150 174.700 0.155 0.000 0.999 94 T CA -0.644 61.492 62.100 0.061 0.000 0.983 94 T CB 1.351 70.221 68.868 0.003 0.000 0.968 94 T HN 0.204 nan 8.240 nan 0.000 0.446 95 L N 3.482 124.894 121.223 0.314 0.000 2.376 95 L HA 0.548 4.903 4.340 0.024 0.000 0.275 95 L C -0.856 176.337 176.870 0.538 0.000 0.987 95 L CA -0.214 54.904 54.840 0.463 0.000 0.828 95 L CB 1.673 44.058 42.059 0.543 0.000 1.249 95 L HN 0.620 nan 8.230 nan 0.000 0.409 96 Q N 3.391 123.465 119.800 0.456 0.000 2.345 96 Q HA 0.618 4.972 4.340 0.024 0.000 0.268 96 Q C -1.427 174.817 176.000 0.407 0.000 1.054 96 Q CA -0.616 55.413 55.803 0.377 0.000 0.835 96 Q CB 2.667 31.519 28.738 0.190 0.000 1.339 96 Q HN 0.646 nan 8.270 nan 0.000 0.447 97 Q N 2.228 122.210 119.800 0.304 0.000 2.331 97 Q HA 0.529 4.884 4.340 0.024 0.000 0.272 97 Q C -1.727 174.208 176.000 -0.107 0.000 1.062 97 Q CA -0.450 55.394 55.803 0.069 0.000 0.806 97 Q CB 1.748 30.637 28.738 0.252 0.000 1.312 97 Q HN 0.639 nan 8.270 nan 0.000 0.431 98 M N 2.731 122.168 119.600 -0.271 0.000 2.134 98 M HA 0.403 4.897 4.480 0.024 0.000 0.310 98 M C -1.125 175.101 176.300 -0.125 0.000 0.966 98 M CA -0.478 54.638 55.300 -0.306 0.000 0.922 98 M CB 2.113 34.420 32.600 -0.489 0.000 1.537 98 M HN 0.652 nan 8.290 nan 0.000 0.424 99 S N 1.574 117.311 115.700 0.061 0.000 2.536 99 S HA 1.043 5.527 4.470 0.024 0.000 0.298 99 S C -0.275 174.520 174.600 0.325 0.000 1.083 99 S CA -0.770 57.528 58.200 0.163 0.000 0.995 99 S CB 2.359 65.636 63.200 0.128 0.000 1.058 99 S HN 1.000 nan 8.310 nan 0.000 0.488 100 G N -0.452 108.568 108.800 0.368 0.000 2.315 100 G HA2 0.495 4.470 3.960 0.024 0.000 0.294 100 G HA3 0.495 4.470 3.960 0.024 0.000 0.294 100 G C -1.224 173.907 174.900 0.384 0.000 1.300 100 G CA -0.151 45.172 45.100 0.371 0.000 0.843 100 G HN 1.790 nan 8.290 nan 0.000 0.527 101 c N -0.698 118.078 118.600 0.294 0.000 2.783 101 c HA 0.851 5.436 4.570 0.024 0.000 0.312 101 c C -1.162 173.059 174.090 0.219 0.000 1.182 101 c CA -1.280 55.210 56.329 0.268 0.000 1.432 101 c CB 1.622 44.209 42.510 0.129 0.000 1.933 101 c HN 0.696 nan 8.230 nan 0.000 0.473 102 D N 1.457 122.009 120.400 0.253 0.000 2.163 102 D HA 0.701 5.355 4.640 0.024 0.000 0.248 102 D C -0.507 175.862 176.300 0.115 0.000 1.035 102 D CA -0.037 54.073 54.000 0.183 0.000 0.872 102 D CB 1.724 42.665 40.800 0.236 0.000 1.183 102 D HN 0.614 nan 8.370 nan 0.000 0.445 103 L N 1.022 122.306 121.223 0.102 0.000 2.346 103 L HA 0.555 4.910 4.340 0.024 0.000 0.274 103 L C 1.099 178.054 176.870 0.143 0.000 1.007 103 L CA -1.047 53.855 54.840 0.103 0.000 0.818 103 L CB 1.945 44.042 42.059 0.064 0.000 1.284 103 L HN 0.302 nan 8.230 nan 0.000 0.424 104 G N 0.410 109.299 108.800 0.148 0.000 2.606 104 G HA2 0.179 4.154 3.960 0.024 0.000 0.252 104 G HA3 0.179 4.154 3.960 0.024 0.000 0.252 104 G C 0.765 175.807 174.900 0.238 0.000 1.206 104 G CA -0.368 44.822 45.100 0.149 0.000 0.861 104 G HN 0.699 nan 8.290 nan 0.000 0.561 105 S N 0.222 116.034 115.700 0.185 0.000 2.440 105 S HA -0.159 4.325 4.470 0.024 0.000 0.240 105 S C 1.952 176.684 174.600 0.221 0.000 1.014 105 S CA 1.534 59.864 58.200 0.217 0.000 0.980 105 S CB -0.157 63.103 63.200 0.100 0.000 0.775 105 S HN 0.845 nan 8.310 nan 0.000 0.499 106 D N -0.937 119.571 120.400 0.180 0.000 2.363 106 D HA -0.145 4.509 4.640 0.024 0.000 0.226 106 D C -0.572 175.897 176.300 0.283 0.000 1.020 106 D CA 0.043 54.129 54.000 0.143 0.000 0.892 106 D CB -0.415 40.442 40.800 0.095 0.000 0.900 106 D HN 0.389 nan 8.370 nan 0.000 0.531 107 W N 0.997 122.339 121.300 0.071 0.000 5.299 107 W HA -0.154 4.520 4.660 0.023 0.000 0.428 107 W C 0.230 176.837 176.519 0.147 0.000 1.705 107 W CA -0.146 57.260 57.345 0.102 0.000 0.910 107 W CB -2.087 27.360 29.460 -0.021 0.000 2.924 107 W HN 0.139 nan 8.180 nan 0.000 1.236 108 R N 0.045 120.699 120.500 0.256 0.000 2.741 108 R HA 0.426 4.781 4.340 0.024 0.000 0.276 108 R C -0.975 175.379 176.300 0.091 0.000 1.028 108 R CA -1.454 54.741 56.100 0.159 0.000 0.865 108 R CB 0.946 31.325 30.300 0.131 0.000 1.268 108 R HN -0.060 nan 8.270 nan 0.000 0.475 109 L N 2.783 124.035 121.223 0.048 0.000 2.534 109 L HA 0.023 4.377 4.340 0.024 0.000 0.271 109 L C 0.419 177.313 176.870 0.041 0.000 1.178 109 L CA 0.495 55.354 54.840 0.031 0.000 0.907 109 L CB 0.541 42.605 42.059 0.008 0.000 1.164 109 L HN 0.664 nan 8.230 nan 0.000 0.482 110 L N 4.759 126.013 121.223 0.052 0.000 2.347 110 L HA 0.394 4.749 4.340 0.024 0.000 0.196 110 L C 0.588 177.469 176.870 0.019 0.000 1.072 110 L CA 0.724 55.592 54.840 0.046 0.000 0.817 110 L CB -0.058 42.042 42.059 0.069 0.000 1.029 110 L HN 0.778 nan 8.230 nan 0.000 0.478 111 R N -0.888 119.631 120.500 0.032 0.000 2.548 111 R HA 0.553 4.908 4.340 0.024 0.000 0.280 111 R C -1.021 175.242 176.300 -0.062 0.000 1.061 111 R CA -0.267 55.793 56.100 -0.066 0.000 0.915 111 R CB 1.388 31.632 30.300 -0.093 0.000 1.210 111 R HN 0.238 nan 8.270 nan 0.000 0.442 112 G N 2.517 111.212 108.800 -0.175 0.000 2.400 112 G HA2 0.536 4.511 3.960 0.024 0.000 0.333 112 G HA3 0.536 4.511 3.960 0.024 0.000 0.333 112 G C -1.606 173.143 174.900 -0.251 0.000 1.143 112 G CA -0.341 44.726 45.100 -0.054 0.000 0.914 112 G HN 0.452 nan 8.290 nan 0.000 0.480 113 Y N -0.003 120.332 120.300 0.059 0.000 2.425 113 Y HA 0.626 5.190 4.550 0.023 0.000 0.344 113 Y C -0.348 175.559 175.900 0.012 0.000 0.969 113 Y CA -1.015 57.106 58.100 0.034 0.000 1.052 113 Y CB 2.864 41.353 38.460 0.050 0.000 1.215 113 Y HN 0.507 nan 8.280 nan 0.000 0.451 114 L N 5.099 126.374 121.223 0.086 0.000 2.753 114 L HA 0.416 4.770 4.340 0.024 0.000 0.259 114 L C -1.656 175.183 176.870 -0.051 0.000 0.958 114 L CA -0.198 54.605 54.840 -0.061 0.000 0.955 114 L CB 1.241 43.227 42.059 -0.122 0.000 1.317 114 L HN 0.764 nan 8.230 nan 0.000 0.436 115 Q N 3.023 122.691 119.800 -0.221 0.000 2.377 115 Q HA 0.685 5.040 4.340 0.024 0.000 0.279 115 Q C -1.784 174.021 176.000 -0.325 0.000 1.049 115 Q CA -0.794 54.957 55.803 -0.086 0.000 0.825 115 Q CB 2.268 31.043 28.738 0.061 0.000 1.401 115 Q HN 0.424 nan 8.270 nan 0.000 0.404 116 F N 0.235 120.327 119.950 0.236 0.000 2.577 116 F HA 0.897 5.439 4.527 0.025 0.000 0.318 116 F C -0.292 175.664 175.800 0.259 0.000 1.065 116 F CA -0.761 57.390 58.000 0.253 0.000 0.929 116 F CB 2.562 41.745 39.000 0.305 0.000 1.237 116 F HN 0.825 nan 8.300 nan 0.000 0.468 117 A N 1.536 124.612 122.820 0.427 0.000 2.475 117 A HA 0.741 5.075 4.320 0.024 0.000 0.301 117 A C -2.452 175.347 177.584 0.357 0.000 1.059 117 A CA -0.648 51.595 52.037 0.344 0.000 0.710 117 A CB 1.408 20.534 19.000 0.211 0.000 1.288 117 A HN 0.705 nan 8.150 nan 0.000 0.408 118 Y N 1.169 121.565 120.300 0.160 0.000 2.361 118 Y HA 0.458 5.022 4.550 0.025 0.000 0.337 118 Y C 0.310 176.227 175.900 0.027 0.000 0.965 118 Y CA -0.609 57.529 58.100 0.064 0.000 1.091 118 Y CB 1.253 39.703 38.460 -0.018 0.000 1.182 118 Y HN 0.913 nan 8.280 nan 0.000 0.450 119 E N 3.641 123.536 120.200 -0.509 0.000 2.586 119 E HA -0.255 4.110 4.350 0.024 0.000 0.259 119 E C 1.075 177.598 176.600 -0.129 0.000 1.107 119 E CA 1.244 57.425 56.400 -0.366 0.000 0.754 119 E CB -1.733 27.706 29.700 -0.434 0.000 1.335 119 E HN 1.385 nan 8.360 nan 0.000 0.411 120 G N -0.132 108.644 108.800 -0.040 0.000 2.184 120 G HA2 -0.386 3.589 3.960 0.024 0.000 0.264 120 G HA3 -0.386 3.589 3.960 0.024 0.000 0.264 120 G C 0.290 175.214 174.900 0.040 0.000 0.975 120 G CA 0.792 45.900 45.100 0.013 0.000 0.642 120 G HN 0.344 nan 8.290 nan 0.000 0.536 121 R N 0.454 120.988 120.500 0.057 0.000 2.604 121 R HA 0.443 4.797 4.340 0.024 0.000 0.287 121 R C -0.657 175.741 176.300 0.163 0.000 0.970 121 R CA -1.030 55.124 56.100 0.090 0.000 0.946 121 R CB 0.884 31.228 30.300 0.073 0.000 1.127 121 R HN 0.094 nan 8.270 nan 0.000 0.473 122 D N 1.606 122.098 120.400 0.152 0.000 2.533 122 D HA -0.123 4.531 4.640 0.024 0.000 0.236 122 D C -0.060 176.398 176.300 0.263 0.000 1.137 122 D CA 0.889 55.003 54.000 0.191 0.000 0.867 122 D CB 0.551 41.431 40.800 0.134 0.000 1.170 122 D HN 0.505 nan 8.370 nan 0.000 0.474 123 Y N 2.854 123.268 120.300 0.190 0.000 2.624 123 Y HA 0.378 4.942 4.550 0.023 0.000 0.260 123 Y C 0.299 176.278 175.900 0.131 0.000 1.090 123 Y CA 0.122 58.328 58.100 0.175 0.000 1.347 123 Y CB 0.672 39.252 38.460 0.199 0.000 1.349 123 Y HN 0.398 nan 8.280 nan 0.000 0.502 124 I N 0.634 121.406 120.570 0.336 0.000 2.827 124 I HA 0.641 4.825 4.170 0.024 0.000 0.298 124 I C -1.785 174.624 176.117 0.485 0.000 1.235 124 I CA -1.080 60.372 61.300 0.253 0.000 1.021 124 I CB 2.132 40.170 38.000 0.063 0.000 1.259 124 I HN 0.176 nan 8.210 nan 0.000 0.427 125 A N 6.086 129.183 122.820 0.461 0.000 2.422 125 A HA 0.639 4.973 4.320 0.024 0.000 0.302 125 A C -1.547 176.325 177.584 0.479 0.000 1.041 125 A CA -0.517 51.778 52.037 0.430 0.000 0.708 125 A CB 1.613 20.753 19.000 0.233 0.000 1.257 125 A HN 0.602 nan 8.150 nan 0.000 0.414 126 L N 2.267 123.685 121.223 0.325 0.000 2.455 126 L HA 0.235 4.590 4.340 0.024 0.000 0.272 126 L C 0.168 176.963 176.870 -0.125 0.000 1.174 126 L CA 0.123 54.851 54.840 -0.188 0.000 0.869 126 L CB -0.119 41.723 42.059 -0.360 0.000 1.130 126 L HN 0.715 nan 8.230 nan 0.000 0.474 127 N N 3.006 121.596 118.700 -0.183 0.000 2.354 127 N HA -0.017 4.737 4.740 0.024 0.000 0.246 127 N C 0.703 176.125 175.510 -0.146 0.000 1.285 127 N CA -0.080 52.901 53.050 -0.115 0.000 0.925 127 N CB 0.489 38.922 38.487 -0.090 0.000 1.174 127 N HN 0.716 nan 8.380 nan 0.000 0.478 128 E N 0.007 120.133 120.200 -0.122 0.000 2.265 128 E HA -0.187 4.177 4.350 0.024 0.000 0.196 128 E C 0.345 176.876 176.600 -0.115 0.000 0.996 128 E CA 1.021 57.337 56.400 -0.140 0.000 0.832 128 E CB 0.093 29.722 29.700 -0.118 0.000 0.756 128 E HN 0.547 nan 8.360 nan 0.000 0.491 129 D N 0.150 120.490 120.400 -0.100 0.000 2.348 129 D HA -0.173 4.482 4.640 0.024 0.000 0.216 129 D C 0.983 177.224 176.300 -0.098 0.000 0.970 129 D CA 0.354 54.303 54.000 -0.084 0.000 0.889 129 D CB -0.360 40.400 40.800 -0.067 0.000 0.912 129 D HN 0.357 nan 8.370 nan 0.000 0.524 130 L N -1.537 119.603 121.223 -0.139 0.000 4.001 130 L HA -0.272 4.083 4.340 0.024 0.000 0.413 130 L C 1.106 177.878 176.870 -0.164 0.000 1.185 130 L CA 0.682 55.430 54.840 -0.153 0.000 0.963 130 L CB -1.281 40.729 42.059 -0.083 0.000 1.976 130 L HN 0.169 nan 8.230 nan 0.000 0.939 131 K N -0.961 119.325 120.400 -0.190 0.000 2.493 131 K HA 0.233 4.568 4.320 0.024 0.000 0.201 131 K C 0.929 177.411 176.600 -0.196 0.000 1.355 131 K CA 1.268 57.471 56.287 -0.140 0.000 0.953 131 K CB 1.168 33.628 32.500 -0.067 0.000 1.316 131 K HN 0.499 nan 8.250 nan 0.000 0.522 132 T N -1.745 112.663 114.554 -0.243 0.000 2.926 132 T HA 0.623 4.988 4.350 0.024 0.000 0.289 132 T C -0.916 173.610 174.700 -0.290 0.000 1.054 132 T CA -0.805 61.193 62.100 -0.171 0.000 1.015 132 T CB 1.480 70.334 68.868 -0.023 0.000 1.167 132 T HN 0.059 nan 8.240 nan 0.000 0.526 133 W N -0.080 121.279 121.300 0.099 0.000 2.761 133 W HA 0.581 5.255 4.660 0.023 0.000 0.340 133 W C -0.449 176.104 176.519 0.056 0.000 1.072 133 W CA -0.773 56.638 57.345 0.110 0.000 1.215 133 W CB 2.104 31.656 29.460 0.153 0.000 1.420 133 W HN 0.573 nan 8.180 nan 0.000 0.519 134 T N 2.618 117.357 114.554 0.307 0.000 2.788 134 T HA 0.593 4.958 4.350 0.024 0.000 0.296 134 T C -0.235 174.534 174.700 0.116 0.000 1.009 134 T CA -0.424 61.773 62.100 0.162 0.000 0.949 134 T CB 0.494 69.430 68.868 0.113 0.000 0.946 134 T HN 0.479 nan 8.240 nan 0.000 0.453 135 A N 2.302 125.135 122.820 0.022 0.000 2.301 135 A HA 0.739 5.074 4.320 0.024 0.000 0.298 135 A C 1.372 178.897 177.584 -0.098 0.000 1.185 135 A CA -0.523 51.447 52.037 -0.112 0.000 0.830 135 A CB 0.456 19.333 19.000 -0.205 0.000 1.112 135 A HN 0.933 nan 8.150 nan 0.000 0.508 136 A N 2.107 124.856 122.820 -0.118 0.000 2.014 136 A HA 0.258 4.593 4.320 0.024 0.000 0.218 136 A C 0.803 178.359 177.584 -0.047 0.000 1.163 136 A CA 1.706 53.718 52.037 -0.042 0.000 0.652 136 A CB -0.294 18.714 19.000 0.015 0.000 0.808 136 A HN 0.932 nan 8.150 nan 0.000 0.449 137 D N -4.232 116.102 120.400 -0.110 0.000 2.921 137 D HA 0.237 4.892 4.640 0.024 0.000 0.329 137 D C 0.511 176.713 176.300 -0.165 0.000 1.293 137 D CA -0.378 53.574 54.000 -0.080 0.000 0.964 137 D CB -0.048 40.763 40.800 0.018 0.000 1.435 137 D HN -0.122 nan 8.370 nan 0.000 0.548 138 M N 0.717 120.226 119.600 -0.151 0.000 2.132 138 M HA 0.154 4.648 4.480 0.024 0.000 0.263 138 M C 1.907 178.015 176.300 -0.319 0.000 1.065 138 M CA 2.402 57.580 55.300 -0.203 0.000 1.122 138 M CB -0.813 31.689 32.600 -0.162 0.000 1.365 138 M HN 0.570 nan 8.290 nan 0.000 0.411 139 A N -0.005 122.587 122.820 -0.380 0.000 1.873 139 A HA -0.139 4.196 4.320 0.024 0.000 0.218 139 A C 2.343 179.597 177.584 -0.550 0.000 1.193 139 A CA 2.396 54.124 52.037 -0.516 0.000 0.629 139 A CB -1.591 17.062 19.000 -0.578 0.000 0.826 139 A HN 0.649 nan 8.150 nan 0.000 0.447 140 A N -1.393 121.004 122.820 -0.705 0.000 2.121 140 A HA -0.125 4.209 4.320 0.024 0.000 0.218 140 A C 2.033 179.274 177.584 -0.571 0.000 1.154 140 A CA 1.423 52.861 52.037 -0.999 0.000 0.679 140 A CB -0.374 17.948 19.000 -1.130 0.000 0.795 140 A HN 0.602 nan 8.150 nan 0.000 0.458 141 Q N -0.329 119.221 119.800 -0.417 0.000 2.172 141 Q HA -0.055 4.300 4.340 0.024 0.000 0.200 141 Q C 2.028 177.834 176.000 -0.322 0.000 0.964 141 Q CA 1.180 56.803 55.803 -0.299 0.000 0.855 141 Q CB -0.317 28.288 28.738 -0.221 0.000 0.918 141 Q HN 0.794 nan 8.270 nan 0.000 0.444 142 I N 0.507 120.832 120.570 -0.408 0.000 2.252 142 I HA -0.224 3.961 4.170 0.024 0.000 0.245 142 I C 2.148 178.004 176.117 -0.435 0.000 1.102 142 I CA 1.196 62.244 61.300 -0.420 0.000 1.385 142 I CB -0.422 37.227 38.000 -0.585 0.000 1.064 142 I HN 0.107 nan 8.210 nan 0.000 0.414 143 T N 0.250 114.481 114.554 -0.539 0.000 2.788 143 T HA -0.187 4.178 4.350 0.024 0.000 0.268 143 T C 2.015 176.267 174.700 -0.748 0.000 1.044 143 T CA 1.208 62.888 62.100 -0.699 0.000 1.139 143 T CB -0.244 68.162 68.868 -0.770 0.000 0.867 143 T HN 0.274 nan 8.240 nan 0.000 0.454 144 R N 0.844 121.024 120.500 -0.533 0.000 2.080 144 R HA -0.053 4.301 4.340 0.024 0.000 0.236 144 R C 2.654 178.855 176.300 -0.165 0.000 1.137 144 R CA 1.417 57.304 56.100 -0.354 0.000 0.943 144 R CB -0.061 30.127 30.300 -0.187 0.000 0.846 144 R HN 0.308 nan 8.270 nan 0.000 0.431 145 R N 0.273 120.688 120.500 -0.141 0.000 2.083 145 R HA -0.183 4.171 4.340 0.024 0.000 0.237 145 R C 2.449 178.742 176.300 -0.011 0.000 1.137 145 R CA 1.906 57.972 56.100 -0.056 0.000 0.951 145 R CB -0.332 29.920 30.300 -0.080 0.000 0.851 145 R HN 0.196 nan 8.270 nan 0.000 0.434 146 K N -0.134 120.234 120.400 -0.053 0.000 2.063 146 K HA -0.189 4.146 4.320 0.024 0.000 0.208 146 K C 1.763 178.490 176.600 0.212 0.000 1.048 146 K CA 1.520 57.832 56.287 0.042 0.000 0.928 146 K CB -0.047 32.451 32.500 -0.003 0.000 0.713 146 K HN 0.168 nan 8.250 nan 0.000 0.442 147 W N 1.553 122.778 121.300 -0.125 0.000 2.436 147 W HA -0.008 4.666 4.660 0.023 0.000 0.284 147 W C 1.807 178.362 176.519 0.061 0.000 1.225 147 W CA 0.541 57.824 57.345 -0.104 0.000 1.271 147 W CB -0.521 28.689 29.460 -0.416 0.000 1.114 147 W HN 0.241 nan 8.180 nan 0.000 0.559 148 E N -0.315 120.055 120.200 0.284 0.000 2.077 148 E HA -0.226 4.139 4.350 0.024 0.000 0.193 148 E C 2.142 178.856 176.600 0.189 0.000 0.989 148 E CA 1.211 57.776 56.400 0.275 0.000 0.800 148 E CB -0.164 29.658 29.700 0.203 0.000 0.746 148 E HN 0.176 nan 8.360 nan 0.000 0.452 149 Q N -0.002 119.881 119.800 0.138 0.000 2.119 149 Q HA -0.093 4.261 4.340 0.024 0.000 0.201 149 Q C 2.365 178.420 176.000 0.092 0.000 0.972 149 Q CA 1.567 57.427 55.803 0.096 0.000 0.847 149 Q CB -0.192 28.586 28.738 0.066 0.000 0.903 149 Q HN 0.270 nan 8.270 nan 0.000 0.433 150 S N -0.905 114.859 115.700 0.107 0.000 2.489 150 S HA 0.124 4.608 4.470 0.024 0.000 0.228 150 S C 1.300 175.939 174.600 0.066 0.000 0.995 150 S CA 0.611 58.852 58.200 0.068 0.000 0.934 150 S CB -0.069 63.160 63.200 0.049 0.000 0.771 150 S HN 0.457 nan 8.310 nan 0.000 0.522 151 G N 0.961 109.835 108.800 0.123 0.000 2.289 151 G HA2 -0.091 3.884 3.960 0.024 0.000 0.280 151 G HA3 -0.091 3.884 3.960 0.024 0.000 0.280 151 G C 0.718 175.700 174.900 0.137 0.000 1.089 151 G CA 0.154 45.336 45.100 0.138 0.000 0.939 151 G HN 1.069 nan 8.290 nan 0.000 0.499 152 A N -0.378 122.551 122.820 0.183 0.000 1.969 152 A HA 0.408 4.743 4.320 0.024 0.000 0.218 152 A C 2.792 180.635 177.584 0.430 0.000 1.169 152 A CA 2.234 54.350 52.037 0.132 0.000 0.635 152 A CB -0.569 18.343 19.000 -0.146 0.000 0.810 152 A HN 1.935 nan 8.150 nan 0.000 0.445 153 A N 0.168 123.327 122.820 0.564 0.000 1.883 153 A HA -0.189 4.146 4.320 0.024 0.000 0.217 153 A C 1.854 179.547 177.584 0.182 0.000 1.186 153 A CA 1.976 54.199 52.037 0.311 0.000 0.624 153 A CB -0.556 18.470 19.000 0.043 0.000 0.822 153 A HN 0.525 nan 8.150 nan 0.000 0.444 154 E N -1.209 119.077 120.200 0.143 0.000 2.085 154 E HA -0.221 4.143 4.350 0.024 0.000 0.194 154 E C 1.856 178.499 176.600 0.072 0.000 0.994 154 E CA 1.594 58.045 56.400 0.085 0.000 0.801 154 E CB -0.415 29.328 29.700 0.072 0.000 0.743 154 E HN 0.885 nan 8.360 nan 0.000 0.453 155 H N -0.891 118.149 119.070 -0.050 0.000 2.290 155 H HA -0.170 4.401 4.556 0.024 0.000 0.298 155 H C 1.409 176.645 175.328 -0.154 0.000 1.087 155 H CA 1.840 57.782 56.048 -0.177 0.000 1.291 155 H CB -0.184 29.349 29.762 -0.381 0.000 1.369 155 H HN 0.210 nan 8.280 nan 0.000 0.492 156 Y N 0.551 120.890 120.300 0.066 0.000 2.373 156 Y HA -0.056 4.509 4.550 0.025 0.000 0.293 156 Y C 2.669 178.601 175.900 0.052 0.000 1.129 156 Y CA 1.202 59.326 58.100 0.040 0.000 1.226 156 Y CB -0.201 38.329 38.460 0.118 0.000 1.000 156 Y HN 0.216 nan 8.280 nan 0.000 0.549 157 K N 0.503 120.992 120.400 0.148 0.000 2.026 157 K HA -0.163 4.171 4.320 0.024 0.000 0.208 157 K C 2.303 178.929 176.600 0.044 0.000 1.048 157 K CA 1.155 57.486 56.287 0.073 0.000 0.929 157 K CB -0.284 32.234 32.500 0.030 0.000 0.713 157 K HN 0.245 nan 8.250 nan 0.000 0.439 158 A N 0.269 123.094 122.820 0.008 0.000 1.972 158 A HA -0.197 4.138 4.320 0.024 0.000 0.219 158 A C 2.004 179.584 177.584 -0.007 0.000 1.169 158 A CA 1.372 53.398 52.037 -0.019 0.000 0.635 158 A CB -0.731 18.237 19.000 -0.054 0.000 0.810 158 A HN 0.617 nan 8.150 nan 0.000 0.446 159 Y N 0.282 120.512 120.300 -0.117 0.000 2.153 159 Y HA -0.046 4.518 4.550 0.023 0.000 0.289 159 Y C 1.886 177.789 175.900 0.005 0.000 1.127 159 Y CA 1.769 59.822 58.100 -0.077 0.000 1.131 159 Y CB -0.242 38.159 38.460 -0.098 0.000 0.995 159 Y HN 0.182 nan 8.280 nan 0.000 0.505 160 L N -0.017 121.261 121.223 0.091 0.000 2.141 160 L HA -0.143 4.211 4.340 0.024 0.000 0.209 160 L C 2.147 178.983 176.870 -0.057 0.000 1.094 160 L CA 1.576 56.430 54.840 0.022 0.000 0.763 160 L CB -0.394 41.755 42.059 0.151 0.000 0.908 160 L HN 0.282 nan 8.230 nan 0.000 0.437 161 E N -0.414 119.761 120.200 -0.041 0.000 2.190 161 E HA -0.025 4.340 4.350 0.024 0.000 0.191 161 E C 1.947 178.502 176.600 -0.074 0.000 0.978 161 E CA 0.613 56.985 56.400 -0.046 0.000 0.839 161 E CB 0.066 29.753 29.700 -0.021 0.000 0.787 161 E HN 0.486 nan 8.360 nan 0.000 0.473 162 G N 1.058 109.803 108.800 -0.092 0.000 2.558 162 G HA2 -0.151 3.823 3.960 0.024 0.000 0.218 162 G HA3 -0.151 3.823 3.960 0.024 0.000 0.218 162 G C 1.127 175.959 174.900 -0.113 0.000 1.567 162 G CA 0.080 45.130 45.100 -0.083 0.000 0.950 162 G HN 0.004 nan 8.290 nan 0.000 0.517 163 E N -0.541 119.579 120.200 -0.134 0.000 2.107 163 E HA -0.046 4.319 4.350 0.024 0.000 0.191 163 E C 2.283 178.824 176.600 -0.098 0.000 0.982 163 E CA 0.613 57.006 56.400 -0.012 0.000 0.809 163 E CB -0.620 29.096 29.700 0.026 0.000 0.756 163 E HN 0.330 nan 8.360 nan 0.000 0.459 164 c N -0.034 118.287 118.600 -0.465 0.000 2.398 164 c HA -0.168 4.417 4.570 0.024 0.000 0.276 164 c C 2.529 176.533 174.090 -0.142 0.000 1.222 164 c CA 1.104 57.231 56.329 -0.336 0.000 1.746 164 c CB -0.783 41.483 42.510 -0.406 0.000 2.039 164 c HN 0.248 nan 8.230 nan 0.000 0.470 165 V N 0.012 119.805 119.914 -0.202 0.000 2.346 165 V HA -0.091 4.043 4.120 0.024 0.000 0.244 165 V C 2.441 178.211 176.094 -0.539 0.000 1.037 165 V CA 2.157 64.270 62.300 -0.311 0.000 1.029 165 V CB -0.811 30.866 31.823 -0.243 0.000 0.663 165 V HN 0.447 nan 8.190 nan 0.000 0.454 166 E N -0.478 119.511 120.200 -0.352 0.000 2.058 166 E HA -0.227 4.137 4.350 0.024 0.000 0.194 166 E C 1.858 178.211 176.600 -0.413 0.000 0.997 166 E CA 1.817 57.998 56.400 -0.364 0.000 0.801 166 E CB -0.311 29.253 29.700 -0.225 0.000 0.746 166 E HN 0.728 nan 8.360 nan 0.000 0.450 167 W N -0.374 120.728 121.300 -0.330 0.000 2.518 167 W HA 0.024 4.698 4.660 0.024 0.000 0.273 167 W C 1.874 178.064 176.519 -0.548 0.000 1.247 167 W CA 0.088 57.178 57.345 -0.425 0.000 1.288 167 W CB -0.303 28.998 29.460 -0.264 0.000 1.107 167 W HN 0.128 nan 8.180 nan 0.000 0.586 168 L N -0.074 121.062 121.223 -0.145 0.000 2.083 168 L HA -0.201 4.154 4.340 0.024 0.000 0.209 168 L C 2.131 178.823 176.870 -0.296 0.000 1.083 168 L CA 2.128 56.890 54.840 -0.131 0.000 0.752 168 L CB -1.202 40.756 42.059 -0.169 0.000 0.899 168 L HN 0.143 nan 8.230 nan 0.000 0.433 169 H N -0.921 117.895 119.070 -0.423 0.000 2.319 169 H HA -0.159 4.411 4.556 0.024 0.000 0.299 169 H C 2.323 177.414 175.328 -0.395 0.000 1.092 169 H CA 1.558 57.281 56.048 -0.542 0.000 1.302 169 H CB 0.007 29.526 29.762 -0.405 0.000 1.373 169 H HN 0.322 nan 8.280 nan 0.000 0.497 170 R N 0.077 120.410 120.500 -0.279 0.000 2.081 170 R HA -0.147 4.208 4.340 0.024 0.000 0.235 170 R C 1.948 178.136 176.300 -0.186 0.000 1.131 170 R CA 1.476 57.399 56.100 -0.295 0.000 0.960 170 R CB -0.268 29.741 30.300 -0.487 0.000 0.856 170 R HN 0.374 nan 8.270 nan 0.000 0.436 171 Y N 0.857 121.108 120.300 -0.082 0.000 2.242 171 Y HA -0.082 4.482 4.550 0.024 0.000 0.291 171 Y C 2.167 177.774 175.900 -0.489 0.000 1.137 171 Y CA 0.562 58.563 58.100 -0.165 0.000 1.181 171 Y CB -0.574 37.805 38.460 -0.135 0.000 0.989 171 Y HN -0.021 nan 8.280 nan 0.000 0.527 172 L N -0.252 120.819 121.223 -0.253 0.000 2.056 172 L HA -0.220 4.134 4.340 0.024 0.000 0.207 172 L C 2.307 179.045 176.870 -0.220 0.000 1.078 172 L CA 1.490 56.139 54.840 -0.318 0.000 0.749 172 L CB -0.426 41.381 42.059 -0.420 0.000 0.901 172 L HN 0.142 nan 8.230 nan 0.000 0.433 173 K N -0.284 120.035 120.400 -0.135 0.000 2.025 173 K HA -0.120 4.215 4.320 0.024 0.000 0.207 173 K C 1.924 178.477 176.600 -0.078 0.000 1.049 173 K CA 1.228 57.488 56.287 -0.045 0.000 0.933 173 K CB -0.134 32.360 32.500 -0.010 0.000 0.714 173 K HN 0.262 nan 8.250 nan 0.000 0.438 174 N N 0.074 118.721 118.700 -0.089 0.000 2.188 174 N HA -0.087 4.668 4.740 0.024 0.000 0.184 174 N C 1.352 176.800 175.510 -0.103 0.000 1.018 174 N CA 1.327 54.370 53.050 -0.010 0.000 0.858 174 N CB 0.015 38.602 38.487 0.168 0.000 0.989 174 N HN 0.259 nan 8.380 nan 0.000 0.426 175 G N 0.276 108.781 108.800 -0.492 0.000 4.044 175 G HA2 0.020 3.994 3.960 0.024 0.000 0.297 175 G HA3 0.020 3.994 3.960 0.024 0.000 0.297 175 G C 0.771 175.360 174.900 -0.518 0.000 1.101 175 G CA -0.301 44.310 45.100 -0.816 0.000 0.884 175 G HN 0.351 nan 8.290 nan 0.000 0.538 176 N N 0.288 118.834 118.700 -0.257 0.000 2.459 176 N HA 0.053 4.808 4.740 0.024 0.000 0.181 176 N C 2.070 177.550 175.510 -0.049 0.000 1.046 176 N CA 1.233 54.212 53.050 -0.118 0.000 0.904 176 N CB 0.031 38.494 38.487 -0.040 0.000 0.964 176 N HN 0.131 nan 8.380 nan 0.000 0.444 177 A N -0.053 122.740 122.820 -0.045 0.000 1.933 177 A HA -0.114 4.221 4.320 0.024 0.000 0.218 177 A C 2.160 179.756 177.584 0.020 0.000 1.175 177 A CA 1.976 54.015 52.037 0.004 0.000 0.628 177 A CB -1.010 18.004 19.000 0.023 0.000 0.814 177 A HN 0.449 nan 8.150 nan 0.000 0.444 178 T N -0.670 113.889 114.554 0.008 0.000 3.039 178 T HA 0.199 4.564 4.350 0.024 0.000 0.250 178 T C 1.772 176.512 174.700 0.067 0.000 1.052 178 T CA 0.736 62.863 62.100 0.044 0.000 1.125 178 T CB -0.158 68.782 68.868 0.120 0.000 0.908 178 T HN 0.277 nan 8.240 nan 0.000 0.473 179 L N 0.680 121.924 121.223 0.035 0.000 2.044 179 L HA 0.155 4.509 4.340 0.024 0.000 0.205 179 L C 2.002 178.990 176.870 0.197 0.000 1.075 179 L CA 1.083 55.995 54.840 0.122 0.000 0.747 179 L CB -0.435 41.620 42.059 -0.007 0.000 0.903 179 L HN 0.188 nan 8.230 nan 0.000 0.435 180 L N 0.278 121.581 121.223 0.134 0.000 2.650 180 L HA 0.004 4.359 4.340 0.024 0.000 0.235 180 L C 1.286 178.252 176.870 0.161 0.000 1.149 180 L CA -0.185 54.745 54.840 0.151 0.000 0.887 180 L CB -0.626 41.504 42.059 0.119 0.000 1.021 180 L HN 0.304 nan 8.230 nan 0.000 0.441 181 R N 0.912 121.523 120.500 0.184 0.000 2.694 181 R HA 0.229 4.583 4.340 0.024 0.000 0.268 181 R C -0.481 175.999 176.300 0.300 0.000 1.061 181 R CA 0.103 56.315 56.100 0.186 0.000 1.133 181 R CB 0.424 30.794 30.300 0.117 0.000 1.020 181 R HN 0.026 nan 8.270 nan 0.000 0.475 182 T N -0.225 114.484 114.554 0.258 0.000 3.050 182 T HA 0.235 4.599 4.350 0.024 0.000 0.310 182 T C -1.229 173.645 174.700 0.290 0.000 0.978 182 T CA -1.119 61.174 62.100 0.323 0.000 1.013 182 T CB 1.305 70.314 68.868 0.236 0.000 1.000 182 T HN 0.569 nan 8.240 nan 0.000 0.447 183 D N 2.840 123.450 120.400 0.350 0.000 2.249 183 D HA 0.371 5.025 4.640 0.024 0.000 0.246 183 D C 0.085 176.526 176.300 0.235 0.000 1.114 183 D CA -0.220 53.928 54.000 0.247 0.000 0.854 183 D CB 1.771 42.697 40.800 0.211 0.000 1.132 183 D HN 0.502 nan 8.370 nan 0.000 0.461 184 S N 2.899 118.695 115.700 0.159 0.000 2.580 184 S HA 0.274 4.759 4.470 0.024 0.000 0.274 184 S C -2.157 172.471 174.600 0.047 0.000 1.329 184 S CA -1.023 57.235 58.200 0.096 0.000 1.036 184 S CB 0.871 64.132 63.200 0.101 0.000 0.919 184 S HN 0.353 nan 8.310 nan 0.000 0.515 185 P HA 0.183 nan 4.420 nan 0.000 0.276 185 P C -1.088 176.266 177.300 0.089 0.000 1.243 185 P CA -0.501 62.636 63.100 0.060 0.000 0.768 185 P CB 0.418 32.055 31.700 -0.104 0.000 0.856 186 K N 2.551 123.036 120.400 0.140 0.000 2.267 186 K HA 0.572 4.907 4.320 0.024 0.000 0.282 186 K C 0.197 176.916 176.600 0.199 0.000 1.078 186 K CA -0.404 55.961 56.287 0.130 0.000 0.903 186 K CB 1.204 33.766 32.500 0.103 0.000 1.111 186 K HN 0.472 nan 8.250 nan 0.000 0.475 187 A N 3.780 126.708 122.820 0.180 0.000 2.337 187 A HA 0.756 5.090 4.320 0.024 0.000 0.331 187 A C -0.507 177.263 177.584 0.310 0.000 1.137 187 A CA -0.549 51.628 52.037 0.233 0.000 0.807 187 A CB 1.002 20.063 19.000 0.102 0.000 1.250 187 A HN 0.940 nan 8.150 nan 0.000 0.468 188 H N -1.518 117.670 119.070 0.195 0.000 2.932 188 H HA 0.681 5.255 4.556 0.029 0.000 0.307 188 H C -2.207 173.308 175.328 0.312 0.000 1.391 188 H CA -0.934 55.231 56.048 0.196 0.000 1.130 188 H CB 0.655 30.508 29.762 0.151 0.000 1.836 188 H HN 0.558 nan 8.280 nan 0.000 0.522 189 V N 1.550 121.616 119.914 0.254 0.000 2.604 189 V HA 0.495 4.630 4.120 0.024 0.000 0.305 189 V C 0.261 176.606 176.094 0.417 0.000 1.043 189 V CA -0.272 62.211 62.300 0.305 0.000 0.888 189 V CB 1.535 33.589 31.823 0.385 0.000 0.995 189 V HN 1.069 nan 8.190 nan 0.000 0.429 190 T N -0.130 114.638 114.554 0.357 0.000 2.912 190 T HA 0.582 4.947 4.350 0.024 0.000 0.288 190 T C -0.812 173.830 174.700 -0.096 0.000 1.030 190 T CA -0.625 61.611 62.100 0.227 0.000 1.020 190 T CB 1.949 71.020 68.868 0.339 0.000 1.056 190 T HN 0.782 nan 8.240 nan 0.000 0.480 191 H N 1.141 119.841 119.070 -0.616 0.000 2.547 191 H HA 0.457 5.029 4.556 0.027 0.000 0.342 191 H C -1.446 173.346 175.328 -0.894 0.000 1.048 191 H CA -0.398 55.097 56.048 -0.921 0.000 1.204 191 H CB 1.135 29.830 29.762 -1.778 0.000 1.493 191 H HN 0.894 nan 8.280 nan 0.000 0.511 192 H N 3.878 122.583 119.070 -0.608 0.000 2.894 192 H HA 0.305 4.874 4.556 0.022 0.000 0.367 192 H C -2.466 172.613 175.328 -0.416 0.000 1.144 192 H CA -1.722 54.114 56.048 -0.352 0.000 1.180 192 H CB 2.212 31.836 29.762 -0.231 0.000 1.758 192 H HN 0.508 nan 8.280 nan 0.000 0.541 193 P HA 0.136 nan 4.420 nan 0.000 0.275 193 P C 0.296 177.526 177.300 -0.116 0.000 1.228 193 P CA -0.350 62.675 63.100 -0.125 0.000 0.786 193 P CB 1.591 33.264 31.700 -0.046 0.000 0.927 194 R N 1.127 121.549 120.500 -0.129 0.000 2.610 194 R HA 0.200 4.554 4.340 0.024 0.000 0.171 194 R C 0.471 176.721 176.300 -0.083 0.000 0.892 194 R CA 0.954 56.985 56.100 -0.116 0.000 1.086 194 R CB 0.210 30.420 30.300 -0.150 0.000 1.320 194 R HN 0.638 nan 8.270 nan 0.000 0.582 195 S N -0.393 115.259 115.700 -0.080 0.000 2.843 195 S HA 0.429 4.913 4.470 0.024 0.000 0.301 195 S C -1.345 173.226 174.600 -0.048 0.000 1.206 195 S CA -0.872 57.294 58.200 -0.056 0.000 0.875 195 S CB 1.405 64.574 63.200 -0.052 0.000 1.248 195 S HN -0.017 nan 8.310 nan 0.000 0.555 196 K N 1.401 121.781 120.400 -0.034 0.000 2.361 196 K HA 0.333 4.667 4.320 0.024 0.000 0.283 196 K C 1.100 177.683 176.600 -0.027 0.000 1.078 196 K CA 1.235 57.507 56.287 -0.025 0.000 1.041 196 K CB -0.344 32.146 32.500 -0.017 0.000 0.932 196 K HN 1.412 nan 8.250 nan 0.000 0.462 197 G N 3.013 111.798 108.800 -0.025 0.000 2.160 197 G HA2 -0.278 3.697 3.960 0.024 0.000 0.251 197 G HA3 -0.278 3.697 3.960 0.024 0.000 0.251 197 G C -0.253 174.622 174.900 -0.042 0.000 1.008 197 G CA 0.159 45.246 45.100 -0.022 0.000 0.724 197 G HN 0.603 nan 8.290 nan 0.000 0.514 198 E N -1.413 118.746 120.200 -0.068 0.000 2.331 198 E HA 0.634 4.999 4.350 0.024 0.000 0.275 198 E C -0.892 175.611 176.600 -0.162 0.000 0.895 198 E CA -0.919 55.416 56.400 -0.109 0.000 0.753 198 E CB 3.050 32.688 29.700 -0.102 0.000 1.216 198 E HN 0.156 nan 8.360 nan 0.000 0.434 199 V N 1.445 121.216 119.914 -0.238 0.000 2.789 199 V HA 0.366 4.501 4.120 0.024 0.000 0.311 199 V C -0.497 175.342 176.094 -0.424 0.000 1.073 199 V CA -0.707 61.371 62.300 -0.369 0.000 0.921 199 V CB 2.431 33.968 31.823 -0.478 0.000 1.009 199 V HN 0.696 nan 8.190 nan 0.000 0.426 200 T N 5.847 120.142 114.554 -0.432 0.000 2.733 200 T HA 0.582 4.947 4.350 0.024 0.000 0.294 200 T C -0.331 174.094 174.700 -0.458 0.000 0.956 200 T CA -0.111 61.751 62.100 -0.396 0.000 0.987 200 T CB 0.202 68.904 68.868 -0.276 0.000 0.920 200 T HN 0.333 nan 8.240 nan 0.000 0.470 201 L N 4.010 124.923 121.223 -0.517 0.000 2.282 201 L HA 0.617 4.971 4.340 0.024 0.000 0.288 201 L C 0.412 177.166 176.870 -0.193 0.000 1.033 201 L CA -0.815 53.781 54.840 -0.407 0.000 0.807 201 L CB 1.279 42.977 42.059 -0.600 0.000 1.209 201 L HN 0.410 nan 8.230 nan 0.000 0.423 202 R N 2.587 123.129 120.500 0.070 0.000 2.480 202 R HA 0.471 4.825 4.340 0.024 0.000 0.306 202 R C -1.379 175.016 176.300 0.157 0.000 0.958 202 R CA -0.446 55.677 56.100 0.038 0.000 0.861 202 R CB 1.725 31.834 30.300 -0.317 0.000 1.171 202 R HN 0.727 nan 8.270 nan 0.000 0.445 203 c N 6.384 125.081 118.600 0.162 0.000 2.273 203 c HA 0.558 5.142 4.570 0.024 0.000 0.328 203 c C -0.990 173.012 174.090 -0.148 0.000 1.275 203 c CA -0.629 55.679 56.329 -0.036 0.000 1.704 203 c CB -0.547 41.775 42.510 -0.313 0.000 2.326 203 c HN 0.899 nan 8.230 nan 0.000 0.517 204 W N 4.438 125.694 121.300 -0.074 0.000 2.469 204 W HA 0.609 5.299 4.660 0.050 0.000 0.320 204 W C 0.028 176.597 176.519 0.082 0.000 1.086 204 W CA -0.376 56.973 57.345 0.006 0.000 1.211 204 W CB 1.425 30.738 29.460 -0.246 0.000 1.298 204 W HN 0.913 nan 8.180 nan 0.000 0.525 205 A N 4.753 127.829 122.820 0.428 0.000 2.335 205 A HA 0.878 5.213 4.320 0.024 0.000 0.304 205 A C -1.430 176.508 177.584 0.590 0.000 1.118 205 A CA -0.593 51.662 52.037 0.364 0.000 0.757 205 A CB 0.574 19.638 19.000 0.107 0.000 1.188 205 A HN 0.680 nan 8.150 nan 0.000 0.460 206 L N 1.312 122.834 121.223 0.498 0.000 2.388 206 L HA 0.736 5.090 4.340 0.024 0.000 0.264 206 L C 1.006 178.039 176.870 0.270 0.000 0.998 206 L CA -0.320 54.749 54.840 0.382 0.000 0.817 206 L CB 2.210 44.443 42.059 0.290 0.000 1.338 206 L HN 1.277 nan 8.230 nan 0.000 0.414 207 G N 1.881 110.740 108.800 0.098 0.000 2.246 207 G HA2 -0.283 3.691 3.960 0.024 0.000 0.273 207 G HA3 -0.283 3.691 3.960 0.024 0.000 0.273 207 G C -0.435 174.523 174.900 0.097 0.000 1.055 207 G CA 0.499 45.623 45.100 0.040 0.000 0.851 207 G HN 0.576 nan 8.290 nan 0.000 0.500 208 F N -1.407 118.602 119.950 0.099 0.000 2.458 208 F HA 0.873 5.414 4.527 0.024 0.000 0.330 208 F C -0.362 175.634 175.800 0.327 0.000 1.082 208 F CA -2.582 55.443 58.000 0.042 0.000 0.995 208 F CB 1.444 40.273 39.000 -0.285 0.000 1.170 208 F HN 0.160 nan 8.300 nan 0.000 0.478 209 Y N 3.664 124.231 120.300 0.445 0.000 2.479 209 Y HA 0.528 5.094 4.550 0.026 0.000 0.338 209 Y C -2.887 173.324 175.900 0.518 0.000 1.055 209 Y CA -2.393 55.998 58.100 0.484 0.000 1.023 209 Y CB 2.495 41.126 38.460 0.285 0.000 1.287 209 Y HN 0.530 nan 8.280 nan 0.000 0.447 210 P HA 0.216 nan 4.420 nan 0.000 0.289 210 P C -0.058 177.251 177.300 0.015 0.000 1.299 210 P CA 0.316 63.032 63.100 -0.639 0.000 0.766 210 P CB 0.949 32.291 31.700 -0.598 0.000 1.226 211 A N -0.852 121.797 122.820 -0.284 0.000 2.019 211 A HA -0.123 4.211 4.320 0.024 0.000 0.219 211 A C 1.065 178.657 177.584 0.013 0.000 1.164 211 A CA 1.168 53.002 52.037 -0.337 0.000 0.644 211 A CB -1.374 17.088 19.000 -0.896 0.000 0.805 211 A HN 0.551 nan 8.150 nan 0.000 0.449 212 D N -0.144 120.209 120.400 -0.078 0.000 2.487 212 D HA 0.302 4.957 4.640 0.024 0.000 0.243 212 D C -0.466 175.801 176.300 -0.056 0.000 1.154 212 D CA 0.770 54.715 54.000 -0.092 0.000 0.876 212 D CB 0.112 40.820 40.800 -0.153 0.000 1.161 212 D HN 0.343 nan 8.370 nan 0.000 0.478 213 I N 1.657 122.189 120.570 -0.063 0.000 2.763 213 I HA 0.169 4.353 4.170 0.024 0.000 0.292 213 I C -1.522 174.557 176.117 -0.063 0.000 1.610 213 I CA -0.314 60.938 61.300 -0.079 0.000 1.002 213 I CB 1.945 39.758 38.000 -0.312 0.000 1.416 213 I HN 0.222 nan 8.210 nan 0.000 0.479 214 T N 7.070 121.619 114.554 -0.008 0.000 2.841 214 T HA 0.588 4.953 4.350 0.024 0.000 0.285 214 T C -0.865 173.872 174.700 0.062 0.000 0.991 214 T CA -0.473 61.649 62.100 0.036 0.000 0.966 214 T CB 1.350 70.259 68.868 0.069 0.000 0.962 214 T HN 0.291 nan 8.240 nan 0.000 0.438 215 L N 3.838 125.066 121.223 0.009 0.000 2.341 215 L HA 0.774 5.129 4.340 0.024 0.000 0.278 215 L C 0.215 177.087 176.870 0.002 0.000 1.005 215 L CA -0.876 53.943 54.840 -0.035 0.000 0.818 215 L CB 1.915 43.931 42.059 -0.071 0.000 1.259 215 L HN 0.789 nan 8.230 nan 0.000 0.418 216 T N -2.199 112.338 114.554 -0.029 0.000 2.933 216 T HA 0.511 4.876 4.350 0.024 0.000 0.305 216 T C -1.071 173.601 174.700 -0.047 0.000 1.092 216 T CA -0.697 61.429 62.100 0.044 0.000 1.008 216 T CB 1.372 70.313 68.868 0.122 0.000 1.102 216 T HN 0.374 nan 8.240 nan 0.000 0.469 217 W N 1.628 122.975 121.300 0.079 0.000 2.332 217 W HA 0.599 5.254 4.660 -0.008 0.000 0.351 217 W C 0.366 176.951 176.519 0.110 0.000 1.195 217 W CA -0.171 57.236 57.345 0.103 0.000 1.334 217 W CB 1.074 30.607 29.460 0.121 0.000 1.206 217 W HN 0.940 nan 8.180 nan 0.000 0.637 218 Q N 1.209 121.262 119.800 0.423 0.000 2.377 218 Q HA 0.634 4.988 4.340 0.024 0.000 0.279 218 Q C -1.944 174.164 176.000 0.180 0.000 1.049 218 Q CA -1.313 54.635 55.803 0.240 0.000 0.825 218 Q CB 2.118 30.938 28.738 0.136 0.000 1.401 218 Q HN 0.413 nan 8.270 nan 0.000 0.404 219 L N 2.658 123.896 121.223 0.024 0.000 2.316 219 L HA 0.493 4.848 4.340 0.024 0.000 0.280 219 L C -0.897 175.896 176.870 -0.128 0.000 1.006 219 L CA 0.129 54.841 54.840 -0.212 0.000 0.836 219 L CB 0.727 42.625 42.059 -0.268 0.000 1.221 219 L HN 0.761 nan 8.230 nan 0.000 0.418 220 N N 4.065 122.688 118.700 -0.128 0.000 2.735 220 N HA -0.204 4.551 4.740 0.024 0.000 0.248 220 N C 0.942 176.440 175.510 -0.020 0.000 1.083 220 N CA 1.294 54.306 53.050 -0.063 0.000 0.703 220 N CB -1.591 36.856 38.487 -0.067 0.000 1.005 220 N HN 1.293 nan 8.380 nan 0.000 0.550 221 G N -1.650 107.151 108.800 0.001 0.000 2.179 221 G HA2 -0.324 3.650 3.960 0.024 0.000 0.260 221 G HA3 -0.324 3.650 3.960 0.024 0.000 0.260 221 G C -0.300 174.617 174.900 0.028 0.000 0.977 221 G CA 0.538 45.649 45.100 0.019 0.000 0.641 221 G HN 0.451 nan 8.290 nan 0.000 0.533 222 E N 0.853 121.067 120.200 0.024 0.000 2.175 222 E HA 0.328 4.693 4.350 0.024 0.000 0.278 222 E C 0.353 176.989 176.600 0.060 0.000 0.969 222 E CA -0.563 55.857 56.400 0.034 0.000 0.796 222 E CB 1.240 30.951 29.700 0.019 0.000 1.104 222 E HN 0.523 nan 8.360 nan 0.000 0.395 223 E N 3.086 123.328 120.200 0.070 0.000 2.502 223 E HA -0.013 4.352 4.350 0.024 0.000 0.261 223 E C -0.905 175.758 176.600 0.104 0.000 0.974 223 E CA 0.253 56.710 56.400 0.095 0.000 0.936 223 E CB 0.465 30.214 29.700 0.081 0.000 0.926 223 E HN 0.282 nan 8.360 nan 0.000 0.459 224 L N 4.657 125.970 121.223 0.150 0.000 2.446 224 L HA 0.275 4.630 4.340 0.024 0.000 0.268 224 L C 0.173 177.148 176.870 0.176 0.000 0.975 224 L CA -0.067 54.870 54.840 0.162 0.000 0.848 224 L CB 1.479 43.665 42.059 0.212 0.000 1.225 224 L HN 0.723 nan 8.230 nan 0.000 0.410 225 T N -1.198 113.429 114.554 0.122 0.000 3.004 225 T HA 0.180 4.545 4.350 0.024 0.000 0.266 225 T C 0.620 175.365 174.700 0.076 0.000 0.986 225 T CA -0.299 61.866 62.100 0.108 0.000 0.902 225 T CB 0.132 69.049 68.868 0.082 0.000 1.118 225 T HN 0.450 nan 8.240 nan 0.000 0.522 226 Q N 2.726 122.566 119.800 0.066 0.000 2.339 226 Q HA 0.002 4.356 4.340 0.024 0.000 0.308 226 Q C -0.164 175.854 176.000 0.030 0.000 1.097 226 Q CA 0.861 56.690 55.803 0.043 0.000 1.007 226 Q CB -0.106 28.657 28.738 0.042 0.000 1.051 226 Q HN 0.466 nan 8.270 nan 0.000 0.381 227 D N 1.429 121.841 120.400 0.020 0.000 2.772 227 D HA -0.241 4.413 4.640 0.024 0.000 0.233 227 D C -0.073 176.229 176.300 0.004 0.000 1.143 227 D CA 0.772 54.775 54.000 0.005 0.000 0.700 227 D CB -1.097 39.696 40.800 -0.012 0.000 1.076 227 D HN 0.570 nan 8.370 nan 0.000 0.430 228 M N 0.957 120.577 119.600 0.033 0.000 2.077 228 M HA 0.159 4.653 4.480 0.024 0.000 0.348 228 M C 0.192 176.535 176.300 0.072 0.000 1.252 228 M CA -0.441 54.897 55.300 0.062 0.000 1.096 228 M CB 0.740 33.416 32.600 0.127 0.000 1.568 228 M HN -0.092 nan 8.290 nan 0.000 0.456 229 E N 4.331 124.586 120.200 0.093 0.000 2.265 229 E HA 0.193 4.558 4.350 0.024 0.000 0.272 229 E C -1.666 175.003 176.600 0.114 0.000 1.067 229 E CA -0.102 56.370 56.400 0.121 0.000 0.900 229 E CB 0.526 30.356 29.700 0.217 0.000 1.017 229 E HN 0.594 nan 8.360 nan 0.000 0.431 230 L N 6.447 127.647 121.223 -0.038 0.000 2.345 230 L HA 0.390 4.745 4.340 0.024 0.000 0.274 230 L C -1.060 175.612 176.870 -0.330 0.000 0.999 230 L CA -0.777 53.976 54.840 -0.145 0.000 0.849 230 L CB 1.431 43.455 42.059 -0.058 0.000 1.220 230 L HN 0.455 nan 8.230 nan 0.000 0.422 231 V N 4.261 123.754 119.914 -0.700 0.000 3.003 231 V HA 0.190 4.325 4.120 0.024 0.000 0.305 231 V C 0.496 176.352 176.094 -0.396 0.000 1.078 231 V CA -0.366 61.497 62.300 -0.728 0.000 1.083 231 V CB 1.455 32.456 31.823 -1.370 0.000 1.039 231 V HN 0.894 nan 8.190 nan 0.000 0.481 232 E N 2.365 122.408 120.200 -0.261 0.000 2.324 232 E HA 0.083 4.447 4.350 0.024 0.000 0.271 232 E C -0.319 176.222 176.600 -0.097 0.000 1.028 232 E CA -0.363 55.955 56.400 -0.137 0.000 0.890 232 E CB 0.569 30.218 29.700 -0.084 0.000 1.004 232 E HN 0.798 nan 8.360 nan 0.000 0.431 233 T N 5.682 120.212 114.554 -0.040 0.000 2.871 233 T HA 0.041 4.405 4.350 0.024 0.000 0.296 233 T C 0.114 174.867 174.700 0.087 0.000 0.998 233 T CA 0.250 62.382 62.100 0.054 0.000 1.162 233 T CB 0.069 68.979 68.868 0.070 0.000 0.947 233 T HN 0.456 nan 8.240 nan 0.000 0.536 234 R N 3.457 124.054 120.500 0.162 0.000 2.750 234 R HA 0.580 4.935 4.340 0.024 0.000 0.281 234 R C -3.268 173.187 176.300 0.259 0.000 0.972 234 R CA -2.483 53.725 56.100 0.181 0.000 0.912 234 R CB 1.559 31.929 30.300 0.117 0.000 1.187 234 R HN 0.264 nan 8.270 nan 0.000 0.464 235 P HA 0.102 nan 4.420 nan 0.000 0.280 235 P C 0.053 177.306 177.300 -0.080 0.000 1.244 235 P CA -0.183 62.917 63.100 0.000 0.000 0.784 235 P CB 1.706 33.403 31.700 -0.006 0.000 0.913 236 A N 3.398 126.102 122.820 -0.194 0.000 2.014 236 A HA 0.207 4.542 4.320 0.024 0.000 0.218 236 A C 1.703 179.221 177.584 -0.110 0.000 1.163 236 A CA 1.518 53.484 52.037 -0.119 0.000 0.652 236 A CB -1.402 17.514 19.000 -0.140 0.000 0.808 236 A HN 0.717 nan 8.150 nan 0.000 0.449 237 G N -0.323 108.380 108.800 -0.160 0.000 2.175 237 G HA2 -0.251 3.724 3.960 0.024 0.000 0.244 237 G HA3 -0.251 3.724 3.960 0.024 0.000 0.244 237 G C 0.214 175.044 174.900 -0.117 0.000 0.982 237 G CA 0.855 45.886 45.100 -0.115 0.000 0.641 237 G HN 0.881 nan 8.290 nan 0.000 0.527 238 D N -0.787 119.524 120.400 -0.147 0.000 2.479 238 D HA 0.456 5.111 4.640 0.024 0.000 0.218 238 D C 1.625 177.828 176.300 -0.161 0.000 1.177 238 D CA 0.680 54.605 54.000 -0.125 0.000 0.830 238 D CB -0.181 40.561 40.800 -0.097 0.000 1.014 238 D HN 1.511 nan 8.370 nan 0.000 0.503 239 G N 0.426 109.087 108.800 -0.232 0.000 2.376 239 G HA2 -0.249 3.725 3.960 0.024 0.000 0.208 239 G HA3 -0.249 3.725 3.960 0.024 0.000 0.208 239 G C 0.607 175.280 174.900 -0.377 0.000 1.032 239 G CA 0.185 45.123 45.100 -0.270 0.000 0.641 239 G HN 0.769 nan 8.290 nan 0.000 0.503 240 T N -0.657 113.692 114.554 -0.342 0.000 2.824 240 T HA 0.746 5.111 4.350 0.024 0.000 0.277 240 T C 0.071 174.351 174.700 -0.699 0.000 0.975 240 T CA -0.288 61.625 62.100 -0.311 0.000 0.966 240 T CB 1.706 70.487 68.868 -0.146 0.000 1.054 240 T HN 0.443 nan 8.240 nan 0.000 0.533 241 F N -0.539 119.136 119.950 -0.459 0.000 2.654 241 F HA 0.631 5.174 4.527 0.027 0.000 0.334 241 F C 0.460 175.699 175.800 -0.934 0.000 1.078 241 F CA -1.091 56.526 58.000 -0.638 0.000 0.986 241 F CB 2.204 40.837 39.000 -0.611 0.000 1.362 241 F HN 0.553 nan 8.300 nan 0.000 0.498 242 Q N 0.639 120.333 119.800 -0.177 0.000 2.456 242 Q HA 0.637 4.991 4.340 0.024 0.000 0.283 242 Q C -1.466 174.794 176.000 0.434 0.000 1.084 242 Q CA -1.277 54.648 55.803 0.202 0.000 0.801 242 Q CB 3.779 32.672 28.738 0.258 0.000 1.434 242 Q HN 0.511 nan 8.270 nan 0.000 0.419 243 K N 1.064 121.778 120.400 0.523 0.000 2.597 243 K HA 0.490 4.824 4.320 0.024 0.000 0.282 243 K C -2.030 174.670 176.600 0.165 0.000 0.975 243 K CA -0.627 55.801 56.287 0.236 0.000 0.867 243 K CB 1.846 34.482 32.500 0.226 0.000 1.465 243 K HN 0.741 nan 8.250 nan 0.000 0.417 244 W N 0.839 122.070 121.300 -0.115 0.000 3.107 244 W HA 0.796 5.467 4.660 0.018 0.000 0.331 244 W C -1.758 174.652 176.519 -0.183 0.000 1.204 244 W CA -1.044 56.111 57.345 -0.317 0.000 1.184 244 W CB 1.142 30.066 29.460 -0.894 0.000 1.421 244 W HN 0.675 nan 8.180 nan 0.000 0.544 245 A N 2.052 125.046 122.820 0.290 0.000 2.355 245 A HA 0.824 5.159 4.320 0.024 0.000 0.324 245 A C -0.526 177.414 177.584 0.594 0.000 1.117 245 A CA -0.444 51.824 52.037 0.385 0.000 0.785 245 A CB 1.655 20.810 19.000 0.257 0.000 1.254 245 A HN 0.946 nan 8.150 nan 0.000 0.453 246 S N -0.087 115.910 115.700 0.495 0.000 2.588 246 S HA 0.807 5.291 4.470 0.024 0.000 0.275 246 S C -1.223 173.305 174.600 -0.120 0.000 1.130 246 S CA -0.575 57.735 58.200 0.183 0.000 0.855 246 S CB 1.469 64.653 63.200 -0.027 0.000 1.116 246 S HN 1.978 nan 8.310 nan 0.000 0.472 247 V N 1.302 120.894 119.914 -0.536 0.000 3.012 247 V HA 0.663 4.798 4.120 0.024 0.000 0.307 247 V C -1.459 174.301 176.094 -0.556 0.000 1.166 247 V CA -0.654 61.310 62.300 -0.560 0.000 0.974 247 V CB 2.243 33.592 31.823 -0.791 0.000 1.040 247 V HN 0.990 nan 8.190 nan 0.000 0.428 248 V N 6.642 126.322 119.914 -0.391 0.000 2.348 248 V HA 0.520 4.654 4.120 0.024 0.000 0.270 248 V C 0.119 175.982 176.094 -0.386 0.000 1.037 248 V CA -0.060 62.031 62.300 -0.349 0.000 0.872 248 V CB 1.229 32.922 31.823 -0.218 0.000 1.002 248 V HN 0.852 nan 8.190 nan 0.000 0.464 249 V N 4.160 123.792 119.914 -0.470 0.000 2.994 249 V HA 0.796 4.930 4.120 0.024 0.000 0.318 249 V C -2.729 173.223 176.094 -0.237 0.000 1.085 249 V CA -2.903 59.114 62.300 -0.472 0.000 0.998 249 V CB 1.952 33.270 31.823 -0.842 0.000 1.063 249 V HN 0.617 nan 8.190 nan 0.000 0.447 250 P HA 0.320 nan 4.420 nan 0.000 0.274 250 P C -0.581 176.706 177.300 -0.021 0.000 1.231 250 P CA -0.402 62.674 63.100 -0.040 0.000 0.790 250 P CB 0.516 32.229 31.700 0.022 0.000 0.951 251 L N 2.246 123.463 121.223 -0.011 0.000 2.453 251 L HA 0.332 4.686 4.340 0.024 0.000 0.272 251 L C 1.489 178.396 176.870 0.062 0.000 1.182 251 L CA 1.980 56.835 54.840 0.025 0.000 0.858 251 L CB -0.806 41.265 42.059 0.020 0.000 1.120 251 L HN 0.801 nan 8.230 nan 0.000 0.474 252 G N 3.228 112.088 108.800 0.101 0.000 2.336 252 G HA2 -0.307 3.668 3.960 0.024 0.000 0.233 252 G HA3 -0.307 3.668 3.960 0.024 0.000 0.233 252 G C 0.761 175.741 174.900 0.133 0.000 1.053 252 G CA 0.413 45.580 45.100 0.111 0.000 0.625 252 G HN 0.587 nan 8.290 nan 0.000 0.511 253 K N 0.748 121.232 120.400 0.140 0.000 2.811 253 K HA 0.388 4.722 4.320 0.024 0.000 0.217 253 K C 0.945 177.719 176.600 0.289 0.000 1.115 253 K CA 0.091 56.490 56.287 0.186 0.000 1.179 253 K CB 0.527 33.133 32.500 0.176 0.000 0.994 253 K HN 0.400 nan 8.250 nan 0.000 0.464 254 E N 0.486 120.850 120.200 0.274 0.000 2.170 254 E HA -0.151 4.213 4.350 0.024 0.000 0.191 254 E C 1.798 178.650 176.600 0.420 0.000 0.981 254 E CA 0.525 57.122 56.400 0.329 0.000 0.830 254 E CB 0.156 30.065 29.700 0.349 0.000 0.775 254 E HN 0.142 nan 8.360 nan 0.000 0.470 255 Q N 1.118 121.111 119.800 0.322 0.000 2.226 255 Q HA -0.142 4.212 4.340 0.024 0.000 0.204 255 Q C 1.238 177.365 176.000 0.211 0.000 0.975 255 Q CA 1.371 57.320 55.803 0.243 0.000 0.866 255 Q CB -0.228 28.599 28.738 0.148 0.000 0.915 255 Q HN 0.127 nan 8.270 nan 0.000 0.440 256 N N -1.030 117.786 118.700 0.194 0.000 2.272 256 N HA -0.109 4.646 4.740 0.024 0.000 0.185 256 N C -0.599 174.891 175.510 -0.034 0.000 1.014 256 N CA 0.776 53.844 53.050 0.030 0.000 0.870 256 N CB -0.039 38.389 38.487 -0.098 0.000 0.975 256 N HN 0.294 nan 8.380 nan 0.000 0.433 257 Y N -0.686 119.718 120.300 0.173 0.000 2.352 257 Y HA 0.417 4.979 4.550 0.019 0.000 0.326 257 Y C 0.751 176.865 175.900 0.356 0.000 1.166 257 Y CA -0.827 57.429 58.100 0.261 0.000 1.182 257 Y CB 1.489 40.083 38.460 0.224 0.000 1.216 257 Y HN -0.179 nan 8.280 nan 0.000 0.474 258 T N -1.431 113.429 114.554 0.510 0.000 2.900 258 T HA 0.464 4.829 4.350 0.024 0.000 0.303 258 T C -1.107 173.615 174.700 0.037 0.000 1.142 258 T CA -0.944 61.325 62.100 0.281 0.000 1.007 258 T CB 1.069 70.007 68.868 0.118 0.000 1.156 258 T HN 0.836 nan 8.240 nan 0.000 0.490 259 c N 1.963 120.310 118.600 -0.422 0.000 2.370 259 c HA 0.878 5.463 4.570 0.024 0.000 0.354 259 c C -0.019 173.821 174.090 -0.416 0.000 1.218 259 c CA -0.444 55.392 56.329 -0.822 0.000 2.154 259 c CB 0.493 42.282 42.510 -1.202 0.000 2.391 259 c HN 1.093 nan 8.230 nan 0.000 0.540 260 R N 3.008 123.279 120.500 -0.383 0.000 2.480 260 R HA 0.751 5.105 4.340 0.024 0.000 0.306 260 R C -1.689 174.380 176.300 -0.386 0.000 0.958 260 R CA -0.316 55.575 56.100 -0.349 0.000 0.861 260 R CB 1.610 31.757 30.300 -0.255 0.000 1.171 260 R HN 0.643 nan 8.270 nan 0.000 0.445 261 V N 5.670 125.316 119.914 -0.447 0.000 2.407 261 V HA 0.432 4.567 4.120 0.024 0.000 0.291 261 V C -1.179 174.681 176.094 -0.390 0.000 1.018 261 V CA -0.723 61.383 62.300 -0.323 0.000 0.842 261 V CB 1.347 33.049 31.823 -0.201 0.000 0.996 261 V HN 0.678 nan 8.190 nan 0.000 0.426 262 Y N 3.819 124.084 120.300 -0.058 0.000 2.335 262 Y HA 0.677 5.237 4.550 0.016 0.000 0.338 262 Y C 0.200 176.103 175.900 0.005 0.000 0.977 262 Y CA -0.372 57.710 58.100 -0.030 0.000 1.114 262 Y CB 1.377 39.809 38.460 -0.047 0.000 1.182 262 Y HN 0.639 nan 8.280 nan 0.000 0.463 263 H N 3.042 122.141 119.070 0.049 0.000 3.085 263 H HA 0.099 4.668 4.556 0.021 0.000 0.356 263 H C 0.177 175.523 175.328 0.029 0.000 1.178 263 H CA -0.472 55.573 56.048 -0.006 0.000 1.214 263 H CB 2.092 31.817 29.762 -0.062 0.000 1.881 263 H HN 0.950 nan 8.280 nan 0.000 0.538 264 E N 2.112 122.116 120.200 -0.326 0.000 2.265 264 E HA -0.073 4.292 4.350 0.024 0.000 0.196 264 E C 1.287 177.899 176.600 0.019 0.000 0.996 264 E CA 1.067 57.384 56.400 -0.138 0.000 0.832 264 E CB -0.042 29.541 29.700 -0.195 0.000 0.756 264 E HN 0.686 nan 8.360 nan 0.000 0.491 265 G N 1.505 110.419 108.800 0.190 0.000 2.534 265 G HA2 0.019 3.993 3.960 0.024 0.000 0.217 265 G HA3 0.019 3.993 3.960 0.024 0.000 0.217 265 G C 0.813 175.826 174.900 0.188 0.000 1.128 265 G CA -0.063 45.194 45.100 0.262 0.000 0.784 265 G HN 0.072 nan 8.290 nan 0.000 0.542 266 L N 1.010 122.338 121.223 0.175 0.000 2.350 266 L HA 0.255 4.609 4.340 0.024 0.000 0.275 266 L C -0.721 176.194 176.870 0.076 0.000 1.099 266 L CA -1.724 53.181 54.840 0.108 0.000 0.808 266 L CB 1.481 43.595 42.059 0.090 0.000 1.149 266 L HN -0.050 nan 8.230 nan 0.000 0.442 267 P HA -0.073 nan 4.420 nan 0.000 0.222 267 P C -0.333 176.991 177.300 0.039 0.000 1.153 267 P CA 0.972 64.099 63.100 0.044 0.000 0.798 267 P CB 0.314 32.035 31.700 0.036 0.000 0.796 268 E N -0.972 119.250 120.200 0.037 0.000 2.401 268 E HA 0.425 4.790 4.350 0.024 0.000 0.280 268 E C -3.144 173.461 176.600 0.009 0.000 1.039 268 E CA -2.300 54.119 56.400 0.031 0.000 0.814 268 E CB 0.883 30.596 29.700 0.021 0.000 1.275 268 E HN -0.198 nan 8.360 nan 0.000 0.448 269 P HA 0.127 nan 4.420 nan 0.000 0.272 269 P C -0.406 176.806 177.300 -0.146 0.000 1.223 269 P CA -0.226 62.794 63.100 -0.133 0.000 0.784 269 P CB 0.708 32.224 31.700 -0.306 0.000 0.923 270 L N 1.691 122.806 121.223 -0.180 0.000 2.292 270 L HA 0.349 4.704 4.340 0.024 0.000 0.284 270 L C 0.595 177.359 176.870 -0.177 0.000 1.065 270 L CA -0.112 54.649 54.840 -0.132 0.000 0.806 270 L CB 0.814 42.817 42.059 -0.094 0.000 1.175 270 L HN 0.313 nan 8.230 nan 0.000 0.431 271 T N 4.844 119.327 114.554 -0.119 0.000 2.786 271 T HA 0.681 5.045 4.350 0.024 0.000 0.283 271 T C -0.285 174.374 174.700 -0.069 0.000 0.992 271 T CA -0.426 61.606 62.100 -0.113 0.000 0.954 271 T CB 1.178 69.999 68.868 -0.078 0.000 0.934 271 T HN 0.292 nan 8.240 nan 0.000 0.440 272 L N 3.534 124.708 121.223 -0.082 0.000 2.371 272 L HA 0.767 5.121 4.340 0.024 0.000 0.262 272 L C -0.187 176.696 176.870 0.022 0.000 1.006 272 L CA -1.284 53.541 54.840 -0.026 0.000 0.818 272 L CB 2.301 44.344 42.059 -0.026 0.000 1.354 272 L HN 0.577 nan 8.230 nan 0.000 0.415 273 R N 0.452 121.012 120.500 0.100 0.000 2.651 273 R HA 0.343 4.698 4.340 0.024 0.000 0.278 273 R C -1.753 174.698 176.300 0.252 0.000 1.010 273 R CA -0.809 55.416 56.100 0.209 0.000 0.896 273 R CB 1.602 32.003 30.300 0.169 0.000 1.211 273 R HN 0.604 nan 8.270 nan 0.000 0.456 274 W N 5.559 126.977 121.300 0.197 0.000 2.381 274 W HA 0.095 4.771 4.660 0.027 0.000 0.321 274 W C -0.429 176.147 176.519 0.096 0.000 1.407 274 W CA 0.140 57.582 57.345 0.162 0.000 1.274 274 W CB 0.804 30.387 29.460 0.205 0.000 1.310 274 W HN 0.636 nan 8.180 nan 0.000 0.551 275 E N 7.687 127.457 120.200 -0.717 0.000 2.244 275 E HA 0.556 4.920 4.350 0.024 0.000 0.266 275 E C -2.468 173.455 176.600 -1.128 0.000 0.914 275 E CA -1.974 53.931 56.400 -0.825 0.000 0.794 275 E CB 1.343 30.830 29.700 -0.356 0.000 1.210 275 E HN 0.278 nan 8.360 nan 0.000 0.414 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.787 63.100 -0.522 0.000 0.800 276 P CB 0.000 31.441 31.700 -0.432 0.000 0.726