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 2uzz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKYDLIIIGS GSVGAAAGYY ATRAGLNVLM TDAHMPPHQH GSHHGDTRLI DATA SEQUENCE RHAYGEGEKY VPLVLRAQML WDELSRHNED DPIFVRSGVI NLGPADSTFL DATA SEQUENCE ANVAHSAEQW QLNVEKLDAQ GIMARWPEIR VPDNYIGLFE TDSGFLRSEL DATA SEQUENCE AIKTWIQLAK EAGCAQLFNC PVTAIRHDDD GVTIETADGE YQAKKAIVCA DATA SEQUENCE GTWVKDLLPE LPVQPVRKVF AWYQADGRYS VKNKFPAFTG ELPNGDQYYG DATA SEQUENCE FPAENDALKI GKHNGGQVIH SADERVPFAE VVSDGSEAFP FLRNVLPGIG DATA SEQUENCE CCLYGAACTY DNSPDEDFII DTLPGHDNTL LITGLSGHGF KFASVLGEIA DATA SEQUENCE ADFAQDKKSD FDLTPFRLSR FQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N -1.104 119.264 120.400 -0.054 0.000 2.789 2 K HA 0.130 4.447 4.320 -0.003 0.000 0.247 2 K C -1.053 175.358 176.600 -0.315 0.000 2.771 2 K CA 0.090 56.266 56.287 -0.186 0.000 1.498 2 K CB 0.214 32.602 32.500 -0.187 0.000 3.011 2 K HN 0.024 nan 8.250 nan 0.000 0.381 3 Y N 2.304 122.611 120.300 0.012 0.000 2.419 3 Y HA 0.245 4.789 4.550 -0.010 0.000 0.328 3 Y C 0.726 176.625 175.900 -0.001 0.000 1.162 3 Y CA -0.462 57.638 58.100 -0.000 0.000 1.174 3 Y CB 1.382 39.838 38.460 -0.006 0.000 1.228 3 Y HN 0.164 nan 8.280 nan 0.000 0.473 4 D N 0.951 121.440 120.400 0.149 0.000 2.183 4 D HA -0.008 4.630 4.640 -0.003 0.000 0.203 4 D C -0.379 175.970 176.300 0.081 0.000 0.969 4 D CA 1.343 55.389 54.000 0.077 0.000 0.842 4 D CB 0.398 41.223 40.800 0.041 0.000 0.957 4 D HN 0.208 nan 8.370 nan 0.000 0.484 5 L N 0.386 121.669 121.223 0.099 0.000 2.493 5 L HA 0.393 4.731 4.340 -0.003 0.000 0.265 5 L C -1.551 175.334 176.870 0.024 0.000 0.954 5 L CA -0.416 54.465 54.840 0.068 0.000 0.844 5 L CB 2.369 44.459 42.059 0.051 0.000 1.302 5 L HN -0.250 nan 8.230 nan 0.000 0.405 6 I N 5.581 126.162 120.570 0.018 0.000 2.378 6 I HA 0.441 4.608 4.170 -0.003 0.000 0.291 6 I C -0.663 175.443 176.117 -0.018 0.000 0.992 6 I CA -0.440 60.833 61.300 -0.045 0.000 1.154 6 I CB 1.675 39.660 38.000 -0.026 0.000 1.315 6 I HN 0.471 nan 8.210 nan 0.000 0.448 7 I N 7.155 127.702 120.570 -0.040 0.000 2.328 7 I HA 0.195 4.363 4.170 -0.003 0.000 0.287 7 I C 0.840 176.964 176.117 0.012 0.000 1.012 7 I CA -0.292 61.006 61.300 -0.004 0.000 1.195 7 I CB 1.607 39.607 38.000 0.000 0.000 1.350 7 I HN 0.580 nan 8.210 nan 0.000 0.464 8 I N 4.597 125.184 120.570 0.028 0.000 2.315 8 I HA -0.061 4.107 4.170 -0.003 0.000 0.248 8 I C 1.476 177.638 176.117 0.075 0.000 1.117 8 I CA 1.064 62.390 61.300 0.044 0.000 1.404 8 I CB -0.040 37.988 38.000 0.046 0.000 1.071 8 I HN 0.636 nan 8.210 nan 0.000 0.419 9 G N -0.445 108.406 108.800 0.086 0.000 2.990 9 G HA2 0.382 4.340 3.960 -0.003 0.000 0.300 9 G HA3 0.382 4.340 3.960 -0.003 0.000 0.300 9 G C 0.011 174.995 174.900 0.140 0.000 1.498 9 G CA -0.237 44.940 45.100 0.129 0.000 1.074 9 G HN 0.131 nan 8.290 nan 0.000 0.542 10 S N 1.667 117.471 115.700 0.172 0.000 3.456 10 S HA 0.373 4.841 4.470 -0.003 0.000 0.229 10 S C 1.313 176.019 174.600 0.176 0.000 1.416 10 S CA -0.131 58.172 58.200 0.172 0.000 1.197 10 S CB 0.644 63.998 63.200 0.257 0.000 1.201 10 S HN 0.663 nan 8.310 nan 0.000 0.479 11 G N 2.495 111.432 108.800 0.229 0.000 3.224 11 G HA2 0.221 4.179 3.960 -0.003 0.000 0.161 11 G HA3 0.221 4.179 3.960 -0.003 0.000 0.161 11 G C 1.295 176.381 174.900 0.311 0.000 1.872 11 G CA 0.162 45.469 45.100 0.345 0.000 1.012 11 G HN 0.597 nan 8.290 nan 0.000 0.504 12 S N -0.719 115.226 115.700 0.408 0.000 2.348 12 S HA -0.073 4.395 4.470 -0.003 0.000 0.219 12 S C 2.326 177.027 174.600 0.168 0.000 1.033 12 S CA 1.357 59.788 58.200 0.384 0.000 0.974 12 S CB -0.553 62.959 63.200 0.519 0.000 0.868 12 S HN 0.148 nan 8.310 nan 0.000 0.459 13 V N 2.458 122.411 119.914 0.066 0.000 2.427 13 V HA 0.001 4.119 4.120 -0.003 0.000 0.248 13 V C 2.827 178.868 176.094 -0.088 0.000 1.051 13 V CA 1.767 64.031 62.300 -0.059 0.000 1.048 13 V CB -1.601 30.177 31.823 -0.074 0.000 0.666 13 V HN 0.643 nan 8.190 nan 0.000 0.456 14 G N -0.295 108.505 108.800 -0.001 0.000 2.402 14 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.216 14 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.216 14 G C 1.785 176.667 174.900 -0.031 0.000 1.162 14 G CA 0.909 46.011 45.100 0.003 0.000 0.777 14 G HN 0.578 nan 8.290 nan 0.000 0.539 15 A N 1.178 124.012 122.820 0.024 0.000 1.940 15 A HA 0.198 4.516 4.320 -0.003 0.000 0.219 15 A C 2.780 180.144 177.584 -0.367 0.000 1.176 15 A CA 2.369 54.436 52.037 0.050 0.000 0.631 15 A CB -0.720 18.476 19.000 0.326 0.000 0.814 15 A HN 0.746 nan 8.150 nan 0.000 0.446 16 A N -0.188 122.118 122.820 -0.857 0.000 1.855 16 A HA 0.209 4.527 4.320 -0.003 0.000 0.215 16 A C 2.549 179.809 177.584 -0.540 0.000 1.191 16 A CA 2.028 53.165 52.037 -1.501 0.000 0.613 16 A CB -1.168 17.021 19.000 -1.352 0.000 0.829 16 A HN 1.110 nan 8.150 nan 0.000 0.442 17 A N -0.416 122.231 122.820 -0.288 0.000 1.917 17 A HA 0.026 4.344 4.320 -0.003 0.000 0.219 17 A C 2.409 179.938 177.584 -0.093 0.000 1.182 17 A CA 2.227 54.192 52.037 -0.120 0.000 0.633 17 A CB -1.451 17.499 19.000 -0.082 0.000 0.819 17 A HN 0.752 nan 8.150 nan 0.000 0.448 18 G N -1.750 106.987 108.800 -0.105 0.000 2.414 18 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.215 18 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.215 18 G C 1.557 176.404 174.900 -0.088 0.000 1.188 18 G CA 1.255 46.317 45.100 -0.064 0.000 0.783 18 G HN 0.612 nan 8.290 nan 0.000 0.537 19 Y N 0.742 120.865 120.300 -0.295 0.000 2.128 19 Y HA -0.217 4.330 4.550 -0.005 0.000 0.284 19 Y C 2.559 178.254 175.900 -0.342 0.000 1.154 19 Y CA 1.722 59.607 58.100 -0.359 0.000 1.149 19 Y CB -0.533 37.591 38.460 -0.560 0.000 0.976 19 Y HN 0.310 nan 8.280 nan 0.000 0.505 20 Y N -0.445 119.600 120.300 -0.425 0.000 2.263 20 Y HA -0.082 4.466 4.550 -0.004 0.000 0.292 20 Y C 2.687 178.415 175.900 -0.288 0.000 1.130 20 Y CA 0.897 58.732 58.100 -0.441 0.000 1.179 20 Y CB -0.683 37.609 38.460 -0.279 0.000 0.998 20 Y HN 0.238 nan 8.280 nan 0.000 0.532 21 A N -0.210 122.575 122.820 -0.059 0.000 1.898 21 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 21 A C 2.195 179.736 177.584 -0.071 0.000 1.181 21 A CA 2.182 54.192 52.037 -0.046 0.000 0.620 21 A CB -1.153 17.834 19.000 -0.022 0.000 0.819 21 A HN 0.397 nan 8.150 nan 0.000 0.442 22 T N -0.911 113.583 114.554 -0.101 0.000 2.867 22 T HA -0.085 4.263 4.350 -0.003 0.000 0.268 22 T C 1.973 176.605 174.700 -0.113 0.000 1.057 22 T CA 1.258 63.308 62.100 -0.084 0.000 1.136 22 T CB -0.180 68.650 68.868 -0.063 0.000 0.874 22 T HN 0.509 nan 8.240 nan 0.000 0.466 23 R N 0.827 121.198 120.500 -0.214 0.000 2.189 23 R HA 0.109 4.447 4.340 -0.003 0.000 0.218 23 R C 2.406 178.639 176.300 -0.112 0.000 1.074 23 R CA 0.905 56.878 56.100 -0.213 0.000 0.991 23 R CB -0.244 29.803 30.300 -0.421 0.000 0.883 23 R HN 0.385 nan 8.270 nan 0.000 0.457 24 A N -0.332 122.435 122.820 -0.089 0.000 2.067 24 A HA 0.136 4.454 4.320 -0.003 0.000 0.217 24 A C 1.288 178.849 177.584 -0.039 0.000 1.156 24 A CA 1.042 53.048 52.037 -0.052 0.000 0.683 24 A CB -0.060 18.915 19.000 -0.041 0.000 0.808 24 A HN 0.492 nan 8.150 nan 0.000 0.455 25 G N -1.872 106.904 108.800 -0.040 0.000 2.173 25 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.174 25 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.174 25 G C -0.422 174.469 174.900 -0.015 0.000 1.025 25 G CA -0.058 45.027 45.100 -0.025 0.000 0.706 25 G HN 0.300 nan 8.290 nan 0.000 0.499 26 L N 0.572 121.787 121.223 -0.013 0.000 2.325 26 L HA 0.547 4.885 4.340 -0.003 0.000 0.279 26 L C 0.541 177.425 176.870 0.023 0.000 1.054 26 L CA -1.154 53.688 54.840 0.003 0.000 0.804 26 L CB 1.417 43.477 42.059 0.002 0.000 1.200 26 L HN 0.210 nan 8.230 nan 0.000 0.436 27 N N 1.700 120.427 118.700 0.046 0.000 2.406 27 N HA 0.227 4.965 4.740 -0.003 0.000 0.265 27 N C -1.134 174.478 175.510 0.170 0.000 1.203 27 N CA 0.159 53.269 53.050 0.100 0.000 0.945 27 N CB 0.280 38.813 38.487 0.077 0.000 1.165 27 N HN 0.296 nan 8.380 nan 0.000 0.485 28 V N 4.462 124.446 119.914 0.117 0.000 2.628 28 V HA 0.411 4.529 4.120 -0.003 0.000 0.306 28 V C -0.037 175.965 176.094 -0.153 0.000 1.045 28 V CA -0.944 61.366 62.300 0.016 0.000 0.905 28 V CB 1.948 33.758 31.823 -0.020 0.000 0.997 28 V HN 0.497 nan 8.190 nan 0.000 0.436 29 L N 5.028 126.021 121.223 -0.384 0.000 2.298 29 L HA 0.592 4.930 4.340 -0.003 0.000 0.284 29 L C -0.585 176.093 176.870 -0.321 0.000 1.013 29 L CA -0.391 54.084 54.840 -0.608 0.000 0.824 29 L CB 1.408 42.764 42.059 -1.172 0.000 1.221 29 L HN 0.656 nan 8.230 nan 0.000 0.418 30 M N 4.387 123.840 119.600 -0.245 0.000 2.157 30 M HA 0.329 4.806 4.480 -0.003 0.000 0.354 30 M C -0.292 175.957 176.300 -0.084 0.000 1.170 30 M CA -0.338 54.904 55.300 -0.097 0.000 1.060 30 M CB 1.667 34.264 32.600 -0.006 0.000 1.615 30 M HN 0.544 nan 8.290 nan 0.000 0.460 31 T N -0.188 114.377 114.554 0.018 0.000 2.876 31 T HA 0.754 5.102 4.350 -0.003 0.000 0.289 31 T C -1.152 173.663 174.700 0.191 0.000 1.014 31 T CA -0.882 61.258 62.100 0.068 0.000 0.986 31 T CB 2.397 71.260 68.868 -0.008 0.000 1.021 31 T HN 0.601 nan 8.240 nan 0.000 0.458 32 D N -0.547 120.005 120.400 0.252 0.000 2.626 32 D HA 0.681 5.319 4.640 -0.003 0.000 0.278 32 D C 0.705 177.059 176.300 0.091 0.000 1.211 32 D CA -0.406 53.713 54.000 0.198 0.000 0.903 32 D CB 1.642 42.568 40.800 0.210 0.000 1.408 32 D HN 0.626 nan 8.370 nan 0.000 0.454 33 A N -0.120 122.679 122.820 -0.035 0.000 1.997 33 A HA 0.157 4.475 4.320 -0.003 0.000 0.212 33 A C 0.607 177.907 177.584 -0.474 0.000 1.178 33 A CA 0.938 52.797 52.037 -0.297 0.000 0.698 33 A CB -0.211 18.503 19.000 -0.476 0.000 0.842 33 A HN 0.557 nan 8.150 nan 0.000 0.458 34 H N -2.201 116.819 119.070 -0.083 0.000 3.605 34 H HA 0.446 5.003 4.556 0.002 0.000 0.307 34 H C -0.595 174.694 175.328 -0.064 0.000 1.692 34 H CA -0.958 55.005 56.048 -0.141 0.000 1.453 34 H CB 0.057 29.549 29.762 -0.451 0.000 1.511 34 H HN 0.133 nan 8.280 nan 0.000 0.809 35 M N 2.472 122.150 119.600 0.129 0.000 2.111 35 M HA 0.186 4.664 4.480 -0.003 0.000 0.351 35 M C -1.908 174.458 176.300 0.110 0.000 1.214 35 M CA -2.339 52.965 55.300 0.006 0.000 1.120 35 M CB 0.501 33.136 32.600 0.059 0.000 1.443 35 M HN 0.194 nan 8.290 nan 0.000 0.429 36 P HA -0.191 nan 4.420 nan 0.000 0.225 36 P C -1.781 175.327 177.300 -0.320 0.000 1.154 36 P CA 1.703 64.754 63.100 -0.082 0.000 0.933 36 P CB -1.326 30.164 31.700 -0.349 0.000 0.790 37 P HA 0.064 nan 4.420 nan 0.000 0.252 37 P C -0.415 176.835 177.300 -0.084 0.000 1.727 37 P CA 0.461 63.392 63.100 -0.281 0.000 1.134 37 P CB -1.015 30.599 31.700 -0.142 0.000 1.876 38 H N -0.937 118.162 119.070 0.049 0.000 3.024 38 H HA 0.486 5.042 4.556 -0.001 0.000 0.305 38 H C 0.636 175.967 175.328 0.005 0.000 1.506 38 H CA -0.705 55.368 56.048 0.041 0.000 1.324 38 H CB 0.675 30.463 29.762 0.042 0.000 1.925 38 H HN -0.157 nan 8.280 nan 0.000 0.661 39 Q N -0.575 119.164 119.800 -0.101 0.000 2.281 39 Q HA 0.078 4.416 4.340 -0.003 0.000 0.215 39 Q C 0.407 176.097 176.000 -0.517 0.000 0.867 39 Q CA 0.208 55.713 55.803 -0.497 0.000 0.940 39 Q CB 0.535 28.947 28.738 -0.544 0.000 1.111 39 Q HN 0.694 nan 8.270 nan 0.000 0.513 40 H N -0.861 118.292 119.070 0.139 0.000 2.551 40 H HA 0.298 4.853 4.556 -0.002 0.000 0.271 40 H C 0.986 176.467 175.328 0.256 0.000 0.984 40 H CA 0.593 56.664 56.048 0.038 0.000 1.164 40 H CB 0.756 30.277 29.762 -0.402 0.000 1.437 40 H HN 0.123 nan 8.280 nan 0.000 0.550 41 G N -0.334 108.631 108.800 0.275 0.000 3.008 41 G HA2 0.254 4.212 3.960 -0.003 0.000 0.181 41 G HA3 0.254 4.212 3.960 -0.003 0.000 0.181 41 G C 0.217 175.108 174.900 -0.014 0.000 1.309 41 G CA -0.385 44.719 45.100 0.005 0.000 1.009 41 G HN 0.149 nan 8.290 nan 0.000 0.584 42 S N -0.422 115.152 115.700 -0.210 0.000 2.754 42 S HA 0.151 4.618 4.470 -0.003 0.000 0.247 42 S C 0.709 175.287 174.600 -0.036 0.000 1.031 42 S CA -0.198 57.970 58.200 -0.054 0.000 1.014 42 S CB 0.016 63.217 63.200 0.003 0.000 0.918 42 S HN 0.702 nan 8.310 nan 0.000 0.519 43 H N -0.108 119.037 119.070 0.125 0.000 2.622 43 H HA 0.293 4.847 4.556 -0.005 0.000 0.269 43 H C 0.930 176.251 175.328 -0.011 0.000 0.977 43 H CA -0.457 55.631 56.048 0.068 0.000 1.179 43 H CB -0.658 29.196 29.762 0.154 0.000 1.458 43 H HN 0.490 nan 8.280 nan 0.000 0.531 44 H N 0.822 120.043 119.070 0.252 0.000 2.211 44 H HA 0.451 5.005 4.556 -0.003 0.000 0.327 44 H C 0.815 176.271 175.328 0.213 0.000 1.722 44 H CA -0.005 56.154 56.048 0.185 0.000 1.437 44 H CB -0.293 29.561 29.762 0.154 0.000 1.716 44 H HN 0.475 nan 8.280 nan 0.000 0.618 45 G N -0.375 108.590 108.800 0.275 0.000 2.828 45 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.463 45 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.463 45 G C 0.176 175.044 174.900 -0.053 0.000 1.394 45 G CA 0.372 45.569 45.100 0.162 0.000 0.862 45 G HN 0.751 nan 8.290 nan 0.000 0.540 46 D N -0.537 119.794 120.400 -0.115 0.000 2.110 46 D HA 0.147 4.785 4.640 -0.003 0.000 0.202 46 D C 1.754 177.856 176.300 -0.329 0.000 0.975 46 D CA 2.278 56.169 54.000 -0.180 0.000 0.839 46 D CB -0.028 40.700 40.800 -0.121 0.000 0.996 46 D HN 1.114 nan 8.370 nan 0.000 0.464 47 T N -1.672 112.526 114.554 -0.593 0.000 2.906 47 T HA 0.731 5.079 4.350 -0.003 0.000 0.295 47 T C -0.353 173.914 174.700 -0.722 0.000 1.061 47 T CA -1.082 60.597 62.100 -0.702 0.000 1.000 47 T CB 2.688 70.885 68.868 -1.118 0.000 1.103 47 T HN -0.190 nan 8.240 nan 0.000 0.486 48 R N 0.822 121.099 120.500 -0.372 0.000 2.740 48 R HA 0.622 4.960 4.340 -0.003 0.000 0.282 48 R C -0.919 175.546 176.300 0.275 0.000 0.969 48 R CA -1.076 54.966 56.100 -0.096 0.000 0.918 48 R CB 1.912 31.992 30.300 -0.367 0.000 1.175 48 R HN 0.666 nan 8.270 nan 0.000 0.464 49 L N 1.930 123.336 121.223 0.304 0.000 2.399 49 L HA 0.534 4.872 4.340 -0.003 0.000 0.266 49 L C -0.149 176.772 176.870 0.085 0.000 1.114 49 L CA -0.178 54.751 54.840 0.148 0.000 0.804 49 L CB 0.791 42.752 42.059 -0.164 0.000 1.146 49 L HN 0.636 nan 8.230 nan 0.000 0.451 50 I N 3.185 123.778 120.570 0.038 0.000 2.534 50 I HA 0.490 4.658 4.170 -0.003 0.000 0.288 50 I C -1.217 174.827 176.117 -0.121 0.000 1.077 50 I CA -0.446 60.833 61.300 -0.035 0.000 1.051 50 I CB 0.939 38.883 38.000 -0.093 0.000 1.234 50 I HN 0.600 nan 8.210 nan 0.000 0.425 51 R N 5.504 125.960 120.500 -0.073 0.000 2.575 51 R HA 0.449 4.787 4.340 -0.003 0.000 0.293 51 R C -0.397 175.880 176.300 -0.037 0.000 0.983 51 R CA -0.601 55.453 56.100 -0.076 0.000 0.887 51 R CB 1.800 32.168 30.300 0.113 0.000 1.184 51 R HN 0.747 nan 8.270 nan 0.000 0.445 52 H N 1.268 120.353 119.070 0.024 0.000 2.300 52 H HA 0.171 4.725 4.556 -0.004 0.000 0.312 52 H C 0.581 175.927 175.328 0.030 0.000 1.057 52 H CA 0.410 56.435 56.048 -0.038 0.000 1.380 52 H CB 0.254 29.978 29.762 -0.064 0.000 1.424 52 H HN 0.583 nan 8.280 nan 0.000 0.534 53 A N 1.377 124.294 122.820 0.161 0.000 2.489 53 A HA 0.002 4.320 4.320 -0.003 0.000 0.289 53 A C -1.197 176.449 177.584 0.103 0.000 1.216 53 A CA 0.305 52.410 52.037 0.113 0.000 0.883 53 A CB -1.076 17.967 19.000 0.071 0.000 1.110 53 A HN 0.376 nan 8.150 nan 0.000 0.523 54 Y N 2.519 122.767 120.300 -0.086 0.000 2.385 54 Y HA 0.430 4.978 4.550 -0.004 0.000 0.341 54 Y C 1.424 177.121 175.900 -0.338 0.000 0.965 54 Y CA -0.152 57.851 58.100 -0.161 0.000 1.180 54 Y CB 1.347 39.784 38.460 -0.037 0.000 1.139 54 Y HN 0.653 nan 8.280 nan 0.000 0.502 55 G N 2.991 111.202 108.800 -0.982 0.000 2.470 55 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.220 55 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.220 55 G C 1.224 175.569 174.900 -0.924 0.000 1.121 55 G CA 0.577 44.736 45.100 -1.568 0.000 0.766 55 G HN 0.614 nan 8.290 nan 0.000 0.553 56 E N -0.410 119.348 120.200 -0.736 0.000 2.268 56 E HA 0.319 4.667 4.350 -0.003 0.000 0.195 56 E C 1.173 177.749 176.600 -0.041 0.000 0.995 56 E CA 0.914 57.091 56.400 -0.372 0.000 0.836 56 E CB 0.135 29.443 29.700 -0.653 0.000 0.763 56 E HN 0.452 nan 8.360 nan 0.000 0.491 57 G N -0.714 108.136 108.800 0.083 0.000 2.368 57 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.303 57 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.303 57 G C -0.207 174.865 174.900 0.287 0.000 1.590 57 G CA -0.372 44.855 45.100 0.211 0.000 0.938 57 G HN -0.042 nan 8.290 nan 0.000 0.675 58 E N 0.445 120.778 120.200 0.221 0.000 2.153 58 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 58 E C 2.349 179.044 176.600 0.158 0.000 0.988 58 E CA 1.682 58.234 56.400 0.254 0.000 0.811 58 E CB -0.067 29.852 29.700 0.365 0.000 0.746 58 E HN 0.614 nan 8.360 nan 0.000 0.466 59 K N -0.629 119.821 120.400 0.084 0.000 2.218 59 K HA -0.199 4.119 4.320 -0.003 0.000 0.205 59 K C 1.683 178.205 176.600 -0.129 0.000 1.046 59 K CA 1.774 58.012 56.287 -0.082 0.000 0.933 59 K CB -0.568 31.746 32.500 -0.310 0.000 0.728 59 K HN 0.201 nan 8.250 nan 0.000 0.454 60 Y N 1.099 121.404 120.300 0.009 0.000 2.457 60 Y HA -0.044 4.504 4.550 -0.004 0.000 0.292 60 Y C 2.310 178.131 175.900 -0.132 0.000 1.125 60 Y CA 0.273 58.367 58.100 -0.010 0.000 1.254 60 Y CB 0.062 38.529 38.460 0.012 0.000 1.012 60 Y HN -0.156 nan 8.280 nan 0.000 0.555 61 V N 1.731 121.544 119.914 -0.168 0.000 2.255 61 V HA -0.254 3.864 4.120 -0.003 0.000 0.247 61 V C -0.287 175.455 176.094 -0.587 0.000 1.051 61 V CA 2.138 64.166 62.300 -0.454 0.000 1.018 61 V CB -1.835 29.547 31.823 -0.734 0.000 0.641 61 V HN 0.281 nan 8.190 nan 0.000 0.445 62 P HA -0.125 nan 4.420 nan 0.000 0.219 62 P C 1.658 178.838 177.300 -0.200 0.000 1.146 62 P CA 1.307 64.184 63.100 -0.372 0.000 0.808 62 P CB 0.004 31.674 31.700 -0.050 0.000 0.779 63 L N -0.541 120.471 121.223 -0.351 0.000 2.023 63 L HA -0.066 4.272 4.340 -0.003 0.000 0.205 63 L C 2.829 179.585 176.870 -0.189 0.000 1.073 63 L CA 1.312 55.896 54.840 -0.426 0.000 0.745 63 L CB -1.737 40.130 42.059 -0.319 0.000 0.900 63 L HN -0.174 nan 8.230 nan 0.000 0.435 64 V N -0.537 119.243 119.914 -0.222 0.000 2.594 64 V HA -0.223 3.895 4.120 -0.003 0.000 0.253 64 V C 2.317 178.278 176.094 -0.221 0.000 1.069 64 V CA 1.291 63.339 62.300 -0.420 0.000 1.082 64 V CB -0.053 31.384 31.823 -0.644 0.000 0.680 64 V HN 0.269 nan 8.190 nan 0.000 0.469 65 L N -0.316 120.772 121.223 -0.224 0.000 2.109 65 L HA 0.009 4.346 4.340 -0.003 0.000 0.207 65 L C 2.554 179.349 176.870 -0.125 0.000 1.086 65 L CA 1.672 56.377 54.840 -0.225 0.000 0.760 65 L CB -1.036 40.884 42.059 -0.232 0.000 0.910 65 L HN 0.196 nan 8.230 nan 0.000 0.437 66 R N -0.502 119.966 120.500 -0.055 0.000 2.115 66 R HA 0.034 4.372 4.340 -0.003 0.000 0.226 66 R C 2.088 178.354 176.300 -0.056 0.000 1.100 66 R CA 1.121 57.224 56.100 0.006 0.000 0.980 66 R CB -0.294 30.110 30.300 0.174 0.000 0.875 66 R HN 0.348 nan 8.270 nan 0.000 0.445 67 A N 0.461 123.229 122.820 -0.085 0.000 1.902 67 A HA -0.214 4.103 4.320 -0.003 0.000 0.217 67 A C 2.087 179.664 177.584 -0.013 0.000 1.181 67 A CA 1.523 53.490 52.037 -0.117 0.000 0.623 67 A CB -0.418 18.549 19.000 -0.056 0.000 0.818 67 A HN 0.270 nan 8.150 nan 0.000 0.443 68 Q N -0.406 119.428 119.800 0.057 0.000 2.124 68 Q HA -0.109 4.229 4.340 -0.003 0.000 0.202 68 Q C 1.970 177.968 176.000 -0.002 0.000 0.977 68 Q CA 2.064 57.903 55.803 0.059 0.000 0.850 68 Q CB -0.474 28.201 28.738 -0.105 0.000 0.901 68 Q HN 0.712 nan 8.270 nan 0.000 0.429 69 M N -0.754 118.825 119.600 -0.034 0.000 2.080 69 M HA -0.193 4.285 4.480 -0.003 0.000 0.260 69 M C 1.894 178.207 176.300 0.022 0.000 1.068 69 M CA 1.471 56.765 55.300 -0.011 0.000 1.109 69 M CB -0.336 32.254 32.600 -0.017 0.000 1.342 69 M HN 0.214 nan 8.290 nan 0.000 0.405 70 L N -2.074 119.133 121.223 -0.027 0.000 2.217 70 L HA -0.136 4.202 4.340 -0.003 0.000 0.211 70 L C 2.060 178.934 176.870 0.008 0.000 1.107 70 L CA 1.025 55.861 54.840 -0.008 0.000 0.783 70 L CB -0.502 41.480 42.059 -0.128 0.000 0.919 70 L HN 0.420 nan 8.230 nan 0.000 0.442 71 W N 0.451 121.792 121.300 0.068 0.000 2.409 71 W HA -0.127 4.531 4.660 -0.004 0.000 0.299 71 W C 2.320 178.847 176.519 0.013 0.000 1.203 71 W CA 0.189 57.544 57.345 0.015 0.000 1.298 71 W CB -0.118 29.293 29.460 -0.081 0.000 1.127 71 W HN 0.101 nan 8.180 nan 0.000 0.528 72 D N 0.472 120.991 120.400 0.199 0.000 2.104 72 D HA -0.182 4.456 4.640 -0.003 0.000 0.194 72 D C 1.745 178.137 176.300 0.153 0.000 0.994 72 D CA 1.547 55.633 54.000 0.142 0.000 0.830 72 D CB -0.494 40.350 40.800 0.073 0.000 0.959 72 D HN 0.314 nan 8.370 nan 0.000 0.452 73 E N 0.282 120.576 120.200 0.156 0.000 2.110 73 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 73 E C 2.287 179.047 176.600 0.265 0.000 0.988 73 E CA 0.221 56.733 56.400 0.187 0.000 0.804 73 E CB -0.031 29.797 29.700 0.214 0.000 0.745 73 E HN 0.233 nan 8.360 nan 0.000 0.458 74 L N 0.617 121.979 121.223 0.232 0.000 2.056 74 L HA -0.155 4.182 4.340 -0.003 0.000 0.207 74 L C 2.323 179.292 176.870 0.164 0.000 1.078 74 L CA 1.015 55.945 54.840 0.149 0.000 0.749 74 L CB -0.117 41.927 42.059 -0.025 0.000 0.901 74 L HN 0.097 nan 8.230 nan 0.000 0.433 75 S N -0.382 115.419 115.700 0.168 0.000 2.400 75 S HA -0.215 4.253 4.470 -0.003 0.000 0.232 75 S C 1.889 176.558 174.600 0.114 0.000 1.025 75 S CA 1.130 59.412 58.200 0.137 0.000 0.993 75 S CB -0.189 63.113 63.200 0.171 0.000 0.808 75 S HN 0.316 nan 8.310 nan 0.000 0.478 76 R N 0.773 121.340 120.500 0.113 0.000 2.127 76 R HA -0.044 4.294 4.340 -0.003 0.000 0.238 76 R C 2.086 178.383 176.300 -0.006 0.000 1.134 76 R CA 1.337 57.459 56.100 0.036 0.000 0.975 76 R CB -0.514 29.781 30.300 -0.008 0.000 0.865 76 R HN 0.571 nan 8.270 nan 0.000 0.447 77 H N -1.080 117.998 119.070 0.013 0.000 2.387 77 H HA -0.063 4.491 4.556 -0.003 0.000 0.299 77 H C 0.300 175.624 175.328 -0.007 0.000 1.099 77 H CA 0.938 56.985 56.048 -0.002 0.000 1.315 77 H CB -0.006 29.736 29.762 -0.032 0.000 1.380 77 H HN 0.054 nan 8.280 nan 0.000 0.513 78 N N 1.030 119.792 118.700 0.104 0.000 2.476 78 N HA -0.011 4.727 4.740 -0.003 0.000 0.257 78 N C 0.650 176.180 175.510 0.033 0.000 0.970 78 N CA -0.193 52.888 53.050 0.051 0.000 0.938 78 N CB 1.285 39.788 38.487 0.027 0.000 1.144 78 N HN 0.113 nan 8.380 nan 0.000 0.500 79 E N 2.267 122.481 120.200 0.024 0.000 2.060 79 E HA -0.089 4.259 4.350 -0.003 0.000 0.189 79 E C 0.326 176.933 176.600 0.012 0.000 0.974 79 E CA 0.908 57.318 56.400 0.017 0.000 0.808 79 E CB 0.053 29.761 29.700 0.013 0.000 0.768 79 E HN 0.576 nan 8.360 nan 0.000 0.453 80 D N 1.252 121.658 120.400 0.010 0.000 2.123 80 D HA -0.088 4.550 4.640 -0.003 0.000 0.196 80 D C -0.207 176.095 176.300 0.002 0.000 0.992 80 D CA 1.261 55.265 54.000 0.006 0.000 0.833 80 D CB -0.027 40.776 40.800 0.005 0.000 0.954 80 D HN 0.033 nan 8.370 nan 0.000 0.455 81 D N -0.714 119.687 120.400 0.001 0.000 2.471 81 D HA 0.287 4.925 4.640 -0.003 0.000 0.245 81 D C -2.590 173.707 176.300 -0.006 0.000 1.116 81 D CA -1.616 52.381 54.000 -0.005 0.000 0.853 81 D CB 1.896 42.691 40.800 -0.009 0.000 1.123 81 D HN -0.093 nan 8.370 nan 0.000 0.540 82 P HA 0.204 nan 4.420 nan 0.000 0.276 82 P C 0.638 177.921 177.300 -0.029 0.000 1.243 82 P CA -0.211 62.877 63.100 -0.019 0.000 0.768 82 P CB 0.914 32.576 31.700 -0.063 0.000 0.856 83 I N 2.169 122.746 120.570 0.011 0.000 2.353 83 I HA -0.097 4.071 4.170 -0.003 0.000 0.248 83 I C 1.021 177.140 176.117 0.003 0.000 1.119 83 I CA 1.142 62.447 61.300 0.009 0.000 1.417 83 I CB -0.170 37.856 38.000 0.043 0.000 1.078 83 I HN 0.263 nan 8.210 nan 0.000 0.421 84 F N 1.436 121.312 119.950 -0.123 0.000 2.436 84 F HA 0.578 5.103 4.527 -0.004 0.000 0.340 84 F C -0.557 175.084 175.800 -0.265 0.000 1.113 84 F CA -0.985 56.889 58.000 -0.211 0.000 1.022 84 F CB 1.035 39.964 39.000 -0.118 0.000 1.128 84 F HN -0.438 nan 8.300 nan 0.000 0.466 85 V N 7.323 126.421 119.914 -1.359 0.000 2.409 85 V HA 0.383 4.501 4.120 -0.003 0.000 0.291 85 V C 0.168 175.327 176.094 -1.558 0.000 1.020 85 V CA -0.891 60.635 62.300 -1.291 0.000 0.848 85 V CB 1.530 32.556 31.823 -1.328 0.000 0.990 85 V HN 0.732 nan 8.190 nan 0.000 0.430 86 R N 2.702 122.583 120.500 -1.031 0.000 4.496 86 R HA 0.108 4.446 4.340 -0.003 0.000 0.211 86 R C 1.529 177.682 176.300 -0.245 0.000 1.738 86 R CA 0.424 56.181 56.100 -0.571 0.000 1.528 86 R CB 0.024 30.234 30.300 -0.149 0.000 1.414 86 R HN 0.927 nan 8.270 nan 0.000 0.812 87 S N -0.081 115.466 115.700 -0.254 0.000 2.428 87 S HA 0.082 4.550 4.470 -0.003 0.000 0.230 87 S C 0.949 175.612 174.600 0.106 0.000 1.014 87 S CA 0.284 58.490 58.200 0.010 0.000 0.957 87 S CB 0.042 63.347 63.200 0.175 0.000 0.784 87 S HN 0.625 nan 8.310 nan 0.000 0.499 88 G N -0.399 108.414 108.800 0.021 0.000 2.690 88 G HA2 0.044 4.002 3.960 -0.003 0.000 0.686 88 G HA3 0.044 4.002 3.960 -0.003 0.000 0.686 88 G C -1.047 173.813 174.900 -0.068 0.000 1.277 88 G CA -0.555 44.515 45.100 -0.050 0.000 0.799 88 G HN 0.963 nan 8.290 nan 0.000 0.613 89 V N 3.231 123.002 119.914 -0.239 0.000 2.525 89 V HA 0.588 4.706 4.120 -0.003 0.000 0.299 89 V C 0.210 176.243 176.094 -0.102 0.000 1.034 89 V CA -0.983 61.231 62.300 -0.145 0.000 0.863 89 V CB 1.754 33.488 31.823 -0.148 0.000 0.999 89 V HN 0.848 nan 8.190 nan 0.000 0.423 90 I N 4.717 125.292 120.570 0.009 0.000 2.321 90 I HA 0.477 4.645 4.170 -0.003 0.000 0.291 90 I C -0.465 175.697 176.117 0.076 0.000 0.998 90 I CA -0.277 61.071 61.300 0.079 0.000 1.227 90 I CB 1.586 39.483 38.000 -0.172 0.000 1.368 90 I HN 0.653 nan 8.210 nan 0.000 0.466 91 N N 7.759 126.528 118.700 0.115 0.000 2.439 91 N HA 0.476 5.214 4.740 -0.003 0.000 0.249 91 N C -0.907 174.692 175.510 0.149 0.000 1.003 91 N CA -0.285 52.849 53.050 0.141 0.000 0.942 91 N CB 1.313 39.909 38.487 0.182 0.000 1.115 91 N HN 0.444 nan 8.380 nan 0.000 0.505 92 L N 1.378 122.695 121.223 0.157 0.000 2.331 92 L HA 0.898 5.236 4.340 -0.003 0.000 0.275 92 L C 0.814 177.770 176.870 0.142 0.000 1.022 92 L CA -0.644 54.311 54.840 0.192 0.000 0.812 92 L CB 1.797 44.015 42.059 0.265 0.000 1.257 92 L HN 0.627 nan 8.230 nan 0.000 0.435 93 G N 1.616 110.422 108.800 0.011 0.000 2.328 93 G HA2 0.265 4.223 3.960 -0.003 0.000 0.299 93 G HA3 0.265 4.223 3.960 -0.003 0.000 0.299 93 G C -3.318 171.045 174.900 -0.895 0.000 1.435 93 G CA -0.729 44.170 45.100 -0.335 0.000 0.865 93 G HN 0.271 nan 8.290 nan 0.000 0.601 94 P HA 0.373 nan 4.420 nan 0.000 0.274 94 P C 1.134 178.269 177.300 -0.274 0.000 1.237 94 P CA 0.645 63.328 63.100 -0.694 0.000 0.793 94 P CB 1.338 32.821 31.700 -0.363 0.000 0.977 95 A N 2.681 125.414 122.820 -0.146 0.000 1.927 95 A HA -0.212 4.106 4.320 -0.003 0.000 0.220 95 A C 0.859 178.423 177.584 -0.034 0.000 1.185 95 A CA 2.351 54.356 52.037 -0.052 0.000 0.639 95 A CB -1.559 17.435 19.000 -0.010 0.000 0.820 95 A HN 0.694 nan 8.150 nan 0.000 0.451 96 D N -0.492 119.886 120.400 -0.037 0.000 3.139 96 D HA 0.347 4.985 4.640 -0.003 0.000 0.268 96 D C -0.048 176.245 176.300 -0.012 0.000 1.322 96 D CA 0.274 54.265 54.000 -0.015 0.000 0.940 96 D CB -0.260 40.537 40.800 -0.005 0.000 1.050 96 D HN 0.229 nan 8.370 nan 0.000 0.503 97 S N -1.753 113.942 115.700 -0.009 0.000 2.475 97 S HA 0.546 5.014 4.470 -0.003 0.000 0.298 97 S C 1.532 176.160 174.600 0.047 0.000 1.119 97 S CA -0.231 57.980 58.200 0.018 0.000 1.085 97 S CB 1.367 64.577 63.200 0.016 0.000 1.028 97 S HN 0.290 nan 8.310 nan 0.000 0.489 98 T N 1.998 116.585 114.554 0.056 0.000 2.803 98 T HA -0.056 4.292 4.350 -0.003 0.000 0.269 98 T C 1.259 175.999 174.700 0.066 0.000 1.052 98 T CA 1.633 63.763 62.100 0.050 0.000 1.136 98 T CB -0.724 68.173 68.868 0.047 0.000 0.864 98 T HN 0.695 nan 8.240 nan 0.000 0.467 99 F N 1.107 121.030 119.950 -0.044 0.000 2.074 99 F HA 0.120 4.644 4.527 -0.004 0.000 0.293 99 F C 2.141 177.914 175.800 -0.045 0.000 1.116 99 F CA 0.893 58.854 58.000 -0.065 0.000 1.212 99 F CB -0.151 38.798 39.000 -0.086 0.000 0.998 99 F HN 0.105 nan 8.300 nan 0.000 0.471 100 L N -0.085 121.252 121.223 0.190 0.000 2.191 100 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 100 L C 2.678 179.559 176.870 0.017 0.000 1.103 100 L CA 0.910 55.808 54.840 0.097 0.000 0.769 100 L CB -1.188 40.936 42.059 0.108 0.000 0.908 100 L HN 0.277 nan 8.230 nan 0.000 0.438 101 A N 0.514 123.341 122.820 0.011 0.000 1.902 101 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 101 A C 1.974 179.566 177.584 0.013 0.000 1.181 101 A CA 2.172 54.216 52.037 0.011 0.000 0.623 101 A CB -0.580 18.419 19.000 -0.000 0.000 0.818 101 A HN 0.426 nan 8.150 nan 0.000 0.443 102 N N -0.676 117.993 118.700 -0.052 0.000 2.409 102 N HA -0.007 4.731 4.740 -0.003 0.000 0.179 102 N C 1.342 176.830 175.510 -0.037 0.000 1.032 102 N CA 0.946 53.977 53.050 -0.032 0.000 0.898 102 N CB -0.029 38.386 38.487 -0.118 0.000 0.971 102 N HN 0.241 nan 8.380 nan 0.000 0.441 103 V N 0.412 120.254 119.914 -0.121 0.000 2.379 103 V HA -0.111 4.006 4.120 -0.003 0.000 0.245 103 V C 2.199 178.313 176.094 0.032 0.000 1.044 103 V CA 1.764 64.022 62.300 -0.072 0.000 1.036 103 V CB -0.789 30.980 31.823 -0.090 0.000 0.664 103 V HN 0.320 nan 8.190 nan 0.000 0.453 104 A N -0.388 122.464 122.820 0.054 0.000 1.873 104 A HA -0.282 4.035 4.320 -0.003 0.000 0.215 104 A C 2.119 179.771 177.584 0.113 0.000 1.186 104 A CA 2.249 54.335 52.037 0.082 0.000 0.616 104 A CB -0.864 18.183 19.000 0.079 0.000 0.823 104 A HN 0.708 nan 8.150 nan 0.000 0.442 105 H N 0.285 119.379 119.070 0.039 0.000 2.319 105 H HA -0.081 4.473 4.556 -0.004 0.000 0.299 105 H C 2.296 177.689 175.328 0.109 0.000 1.092 105 H CA 2.132 58.214 56.048 0.058 0.000 1.302 105 H CB -0.215 29.575 29.762 0.046 0.000 1.373 105 H HN 0.385 nan 8.280 nan 0.000 0.497 106 S N 0.009 115.770 115.700 0.101 0.000 2.368 106 S HA -0.171 4.297 4.470 -0.003 0.000 0.225 106 S C 2.410 177.105 174.600 0.158 0.000 1.030 106 S CA 0.897 59.188 58.200 0.151 0.000 0.999 106 S CB -0.632 62.667 63.200 0.164 0.000 0.844 106 S HN 0.677 nan 8.310 nan 0.000 0.459 107 A N 1.595 124.477 122.820 0.104 0.000 1.883 107 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 107 A C 2.014 179.643 177.584 0.074 0.000 1.186 107 A CA 1.693 53.789 52.037 0.099 0.000 0.624 107 A CB -0.639 18.409 19.000 0.080 0.000 0.822 107 A HN 0.559 nan 8.150 nan 0.000 0.444 108 E N -0.627 119.587 120.200 0.023 0.000 2.012 108 E HA -0.221 4.127 4.350 -0.003 0.000 0.197 108 E C 2.403 178.962 176.600 -0.068 0.000 1.007 108 E CA 1.323 57.711 56.400 -0.021 0.000 0.816 108 E CB -0.245 29.433 29.700 -0.038 0.000 0.762 108 E HN 0.539 nan 8.360 nan 0.000 0.451 109 Q N -0.295 119.413 119.800 -0.154 0.000 2.062 109 Q HA -0.188 4.150 4.340 -0.003 0.000 0.209 109 Q C 1.649 177.469 176.000 -0.300 0.000 0.996 109 Q CA 1.299 56.929 55.803 -0.288 0.000 0.859 109 Q CB -0.189 28.319 28.738 -0.383 0.000 0.920 109 Q HN 0.515 nan 8.270 nan 0.000 0.415 110 W N 0.662 121.924 121.300 -0.064 0.000 3.325 110 W HA 0.091 4.750 4.660 -0.003 0.000 0.370 110 W C 0.132 176.637 176.519 -0.023 0.000 1.169 110 W CA -0.013 57.312 57.345 -0.032 0.000 1.874 110 W CB 0.491 29.939 29.460 -0.019 0.000 1.076 110 W HN 0.324 nan 8.180 nan 0.000 0.684 111 Q N 0.063 119.923 119.800 0.100 0.000 2.457 111 Q HA -0.218 4.119 4.340 -0.003 0.000 0.283 111 Q C -0.115 175.939 176.000 0.089 0.000 1.234 111 Q CA 0.899 56.742 55.803 0.067 0.000 0.877 111 Q CB -2.395 26.366 28.738 0.038 0.000 1.250 111 Q HN 0.390 nan 8.270 nan 0.000 0.481 112 L N 0.267 121.558 121.223 0.113 0.000 2.417 112 L HA 0.201 4.539 4.340 -0.003 0.000 0.268 112 L C 1.149 178.069 176.870 0.084 0.000 1.158 112 L CA -0.074 54.828 54.840 0.102 0.000 0.819 112 L CB 0.319 42.451 42.059 0.121 0.000 1.112 112 L HN 0.097 nan 8.230 nan 0.000 0.458 113 N N 1.722 120.469 118.700 0.078 0.000 2.605 113 N HA 0.233 4.971 4.740 -0.003 0.000 0.282 113 N C -1.337 174.214 175.510 0.069 0.000 1.206 113 N CA -0.243 52.852 53.050 0.075 0.000 1.074 113 N CB 0.196 38.727 38.487 0.074 0.000 1.434 113 N HN 0.281 nan 8.380 nan 0.000 0.506 114 V N 2.141 122.102 119.914 0.079 0.000 2.531 114 V HA 0.297 4.415 4.120 -0.003 0.000 0.301 114 V C -0.322 175.843 176.094 0.119 0.000 1.034 114 V CA -0.860 61.490 62.300 0.084 0.000 0.865 114 V CB 1.853 33.720 31.823 0.073 0.000 0.995 114 V HN 0.481 nan 8.190 nan 0.000 0.424 115 E N 2.585 122.890 120.200 0.174 0.000 2.191 115 E HA 0.414 4.761 4.350 -0.003 0.000 0.278 115 E C -0.567 176.140 176.600 0.177 0.000 0.972 115 E CA -0.706 55.803 56.400 0.182 0.000 0.804 115 E CB 2.021 31.861 29.700 0.233 0.000 1.110 115 E HN 0.527 nan 8.360 nan 0.000 0.394 116 K N 3.680 124.160 120.400 0.133 0.000 2.267 116 K HA 0.235 4.553 4.320 -0.003 0.000 0.282 116 K C -1.203 175.469 176.600 0.120 0.000 1.078 116 K CA -0.418 55.941 56.287 0.120 0.000 0.903 116 K CB 0.258 32.812 32.500 0.090 0.000 1.111 116 K HN 0.317 nan 8.250 nan 0.000 0.475 117 L N 3.738 125.047 121.223 0.142 0.000 2.309 117 L HA 0.242 4.580 4.340 -0.003 0.000 0.282 117 L C 0.243 177.181 176.870 0.112 0.000 1.036 117 L CA -0.349 54.572 54.840 0.134 0.000 0.806 117 L CB 1.357 43.528 42.059 0.187 0.000 1.220 117 L HN 0.685 nan 8.230 nan 0.000 0.429 118 D N 1.475 121.927 120.400 0.086 0.000 2.382 118 D HA 0.126 4.763 4.640 -0.003 0.000 0.240 118 D C 0.854 177.207 176.300 0.088 0.000 1.146 118 D CA 0.454 54.499 54.000 0.075 0.000 0.897 118 D CB 1.833 42.663 40.800 0.050 0.000 1.197 118 D HN 0.641 nan 8.370 nan 0.000 0.432 119 A N 3.519 126.393 122.820 0.091 0.000 1.940 119 A HA -0.225 4.093 4.320 -0.003 0.000 0.219 119 A C 1.927 179.547 177.584 0.060 0.000 1.176 119 A CA 1.396 53.490 52.037 0.096 0.000 0.631 119 A CB -0.350 18.710 19.000 0.100 0.000 0.814 119 A HN 0.663 nan 8.150 nan 0.000 0.446 120 Q N -0.824 119.001 119.800 0.042 0.000 2.119 120 Q HA -0.105 4.232 4.340 -0.003 0.000 0.201 120 Q C 2.251 178.259 176.000 0.015 0.000 0.972 120 Q CA 1.420 57.235 55.803 0.020 0.000 0.847 120 Q CB -0.652 28.093 28.738 0.011 0.000 0.903 120 Q HN 0.671 nan 8.270 nan 0.000 0.433 121 G N 2.203 111.018 108.800 0.024 0.000 2.402 121 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.216 121 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.216 121 G C 1.616 176.523 174.900 0.012 0.000 1.162 121 G CA 0.945 46.048 45.100 0.005 0.000 0.777 121 G HN 0.443 nan 8.290 nan 0.000 0.539 122 I N -1.758 118.871 120.570 0.099 0.000 2.226 122 I HA -0.090 4.078 4.170 -0.003 0.000 0.245 122 I C 2.702 178.932 176.117 0.189 0.000 1.100 122 I CA 1.452 62.888 61.300 0.227 0.000 1.374 122 I CB -0.491 37.658 38.000 0.248 0.000 1.057 122 I HN 0.094 nan 8.210 nan 0.000 0.413 123 M N 1.417 121.071 119.600 0.089 0.000 2.254 123 M HA -0.014 4.464 4.480 -0.003 0.000 0.265 123 M C 2.590 178.891 176.300 0.002 0.000 1.066 123 M CA 1.699 57.029 55.300 0.051 0.000 1.123 123 M CB -0.359 32.249 32.600 0.014 0.000 1.388 123 M HN 0.439 nan 8.290 nan 0.000 0.425 124 A N 0.147 122.947 122.820 -0.035 0.000 1.898 124 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 124 A C 2.287 179.774 177.584 -0.162 0.000 1.181 124 A CA 1.438 53.425 52.037 -0.083 0.000 0.620 124 A CB -0.482 18.468 19.000 -0.083 0.000 0.819 124 A HN 0.300 nan 8.150 nan 0.000 0.442 125 R N -1.136 119.205 120.500 -0.264 0.000 2.062 125 R HA -0.044 4.294 4.340 -0.003 0.000 0.226 125 R C -0.286 175.632 176.300 -0.637 0.000 1.125 125 R CA 0.679 56.428 56.100 -0.584 0.000 0.966 125 R CB -0.106 29.594 30.300 -1.000 0.000 0.861 125 R HN 0.636 nan 8.270 nan 0.000 0.433 126 W N 1.761 123.017 121.300 -0.074 0.000 2.322 126 W HA 0.320 4.978 4.660 -0.003 0.000 0.321 126 W C -2.025 174.478 176.519 -0.027 0.000 0.991 126 W CA -2.251 55.077 57.345 -0.028 0.000 1.448 126 W CB 1.147 30.594 29.460 -0.022 0.000 1.239 126 W HN 0.062 nan 8.180 nan 0.000 0.399 127 P HA -0.203 nan 4.420 nan 0.000 0.218 127 P C 1.394 178.699 177.300 0.008 0.000 1.149 127 P CA 1.922 65.032 63.100 0.017 0.000 0.817 127 P CB 0.338 32.018 31.700 -0.032 0.000 0.785 128 E N -0.644 119.561 120.200 0.007 0.000 2.502 128 E HA 0.015 4.363 4.350 -0.003 0.000 0.194 128 E C 0.614 177.236 176.600 0.037 0.000 1.062 128 E CA 0.192 56.558 56.400 -0.057 0.000 0.867 128 E CB -0.350 29.126 29.700 -0.373 0.000 0.888 128 E HN 0.327 nan 8.360 nan 0.000 0.510 129 I N 1.984 122.607 120.570 0.088 0.000 2.342 129 I HA 0.208 4.375 4.170 -0.003 0.000 0.291 129 I C 0.083 176.169 176.117 -0.051 0.000 1.010 129 I CA -0.675 60.633 61.300 0.013 0.000 1.308 129 I CB 0.775 38.803 38.000 0.047 0.000 1.400 129 I HN -0.245 nan 8.210 nan 0.000 0.488 130 R N 6.226 126.641 120.500 -0.143 0.000 2.388 130 R HA 0.582 4.920 4.340 -0.003 0.000 0.314 130 R C -1.345 174.807 176.300 -0.247 0.000 0.959 130 R CA -0.499 55.503 56.100 -0.163 0.000 0.851 130 R CB 1.239 31.440 30.300 -0.166 0.000 1.168 130 R HN 0.479 nan 8.270 nan 0.000 0.472 131 V N 1.903 121.685 119.914 -0.220 0.000 2.823 131 V HA 0.787 4.905 4.120 -0.003 0.000 0.312 131 V C -2.426 173.488 176.094 -0.301 0.000 1.072 131 V CA -2.691 59.394 62.300 -0.358 0.000 0.937 131 V CB 1.827 33.508 31.823 -0.237 0.000 1.013 131 V HN 0.592 nan 8.190 nan 0.000 0.430 132 P HA 0.167 nan 4.420 nan 0.000 0.268 132 P C 0.299 177.580 177.300 -0.032 0.000 1.208 132 P CA 0.068 63.050 63.100 -0.196 0.000 0.777 132 P CB 0.444 32.036 31.700 -0.180 0.000 0.875 133 D N 1.033 121.440 120.400 0.010 0.000 2.309 133 D HA -0.179 4.459 4.640 -0.003 0.000 0.212 133 D C 0.856 177.213 176.300 0.094 0.000 0.968 133 D CA 1.206 55.233 54.000 0.044 0.000 0.882 133 D CB -0.812 40.003 40.800 0.024 0.000 0.918 133 D HN 0.578 nan 8.370 nan 0.000 0.503 134 N N -1.109 117.674 118.700 0.138 0.000 2.398 134 N HA -0.126 4.612 4.740 -0.003 0.000 0.188 134 N C 0.108 175.739 175.510 0.201 0.000 1.122 134 N CA -0.266 52.873 53.050 0.148 0.000 0.866 134 N CB -0.236 38.328 38.487 0.128 0.000 0.970 134 N HN -0.040 nan 8.380 nan 0.000 0.462 135 Y N 0.638 120.952 120.300 0.024 0.000 2.357 135 Y HA 0.279 4.827 4.550 -0.004 0.000 0.340 135 Y C 0.617 176.544 175.900 0.046 0.000 1.260 135 Y CA -0.744 57.376 58.100 0.034 0.000 1.425 135 Y CB 0.555 39.030 38.460 0.025 0.000 1.326 135 Y HN 0.001 nan 8.280 nan 0.000 0.580 136 I N 1.381 122.002 120.570 0.084 0.000 2.608 136 I HA 0.428 4.596 4.170 -0.003 0.000 0.295 136 I C 0.228 176.412 176.117 0.112 0.000 1.049 136 I CA -0.641 60.709 61.300 0.083 0.000 1.063 136 I CB 1.629 39.650 38.000 0.036 0.000 1.248 136 I HN 0.639 nan 8.210 nan 0.000 0.424 137 G N 5.370 114.253 108.800 0.138 0.000 2.448 137 G HA2 0.731 4.689 3.960 -0.003 0.000 0.324 137 G HA3 0.731 4.689 3.960 -0.003 0.000 0.324 137 G C -1.528 173.472 174.900 0.167 0.000 1.203 137 G CA -0.366 44.831 45.100 0.162 0.000 0.954 137 G HN 0.341 nan 8.290 nan 0.000 0.480 138 L N 1.688 123.016 121.223 0.175 0.000 2.415 138 L HA 0.377 4.715 4.340 -0.003 0.000 0.268 138 L C -0.970 176.030 176.870 0.218 0.000 0.984 138 L CA -0.483 54.464 54.840 0.179 0.000 0.853 138 L CB 1.812 43.946 42.059 0.125 0.000 1.215 138 L HN 0.518 nan 8.230 nan 0.000 0.419 139 F N 3.082 123.099 119.950 0.110 0.000 2.405 139 F HA 0.409 4.934 4.527 -0.003 0.000 0.355 139 F C 0.479 176.341 175.800 0.103 0.000 1.121 139 F CA -0.370 57.696 58.000 0.111 0.000 1.112 139 F CB 0.959 40.095 39.000 0.226 0.000 1.126 139 F HN 0.492 nan 8.300 nan 0.000 0.481 140 E N 4.120 123.983 120.200 -0.561 0.000 2.115 140 E HA 0.202 4.549 4.350 -0.003 0.000 0.282 140 E C 0.193 176.315 176.600 -0.796 0.000 0.987 140 E CA -0.184 55.934 56.400 -0.470 0.000 0.797 140 E CB 1.160 30.717 29.700 -0.239 0.000 1.086 140 E HN 0.827 nan 8.360 nan 0.000 0.397 141 T N 3.194 117.450 114.554 -0.497 0.000 2.851 141 T HA -0.081 4.267 4.350 -0.003 0.000 0.262 141 T C 0.662 175.322 174.700 -0.067 0.000 1.043 141 T CA 0.723 62.650 62.100 -0.289 0.000 1.140 141 T CB -0.007 68.885 68.868 0.041 0.000 0.872 141 T HN 0.414 nan 8.240 nan 0.000 0.446 142 D N 1.242 121.658 120.400 0.026 0.000 2.347 142 D HA 0.149 4.787 4.640 -0.003 0.000 0.215 142 D C 1.229 177.678 176.300 0.247 0.000 0.976 142 D CA 0.259 54.360 54.000 0.167 0.000 0.884 142 D CB -0.096 40.822 40.800 0.197 0.000 0.915 142 D HN 0.199 nan 8.370 nan 0.000 0.526 143 S N -1.044 114.666 115.700 0.016 0.000 2.625 143 S HA 0.626 5.093 4.470 -0.003 0.000 0.262 143 S C 0.796 175.462 174.600 0.109 0.000 1.223 143 S CA 0.084 58.217 58.200 -0.113 0.000 0.993 143 S CB 1.184 64.202 63.200 -0.302 0.000 1.051 143 S HN 0.360 nan 8.310 nan 0.000 0.562 144 G N -0.484 108.373 108.800 0.096 0.000 2.498 144 G HA2 0.419 4.377 3.960 -0.003 0.000 0.181 144 G HA3 0.419 4.377 3.960 -0.003 0.000 0.181 144 G C -1.815 173.137 174.900 0.087 0.000 1.169 144 G CA -0.307 44.774 45.100 -0.030 0.000 0.992 144 G HN 0.829 nan 8.290 nan 0.000 0.490 145 F N -0.665 119.259 119.950 -0.043 0.000 2.613 145 F HA 0.907 5.432 4.527 -0.004 0.000 0.314 145 F C -1.141 174.647 175.800 -0.021 0.000 1.075 145 F CA -1.550 56.481 58.000 0.052 0.000 0.945 145 F CB 1.426 40.567 39.000 0.236 0.000 1.310 145 F HN 0.441 nan 8.300 nan 0.000 0.467 146 L N 2.664 124.002 121.223 0.190 0.000 2.334 146 L HA 0.577 4.915 4.340 -0.003 0.000 0.276 146 L C -0.019 176.839 176.870 -0.020 0.000 1.014 146 L CA -1.101 53.714 54.840 -0.041 0.000 0.815 146 L CB 1.718 43.613 42.059 -0.273 0.000 1.268 146 L HN 0.570 nan 8.230 nan 0.000 0.428 147 R N 1.459 121.929 120.500 -0.050 0.000 2.308 147 R HA 0.098 4.436 4.340 -0.003 0.000 0.325 147 R C 1.077 177.295 176.300 -0.137 0.000 1.161 147 R CA -0.008 56.047 56.100 -0.075 0.000 1.022 147 R CB 0.937 31.219 30.300 -0.029 0.000 1.091 147 R HN 0.874 nan 8.270 nan 0.000 0.497 148 S N 2.194 117.714 115.700 -0.301 0.000 2.348 148 S HA -0.193 4.275 4.470 -0.003 0.000 0.221 148 S C 1.435 175.981 174.600 -0.089 0.000 1.033 148 S CA 0.933 58.877 58.200 -0.426 0.000 1.010 148 S CB -0.049 62.595 63.200 -0.926 0.000 0.891 148 S HN 0.584 nan 8.310 nan 0.000 0.442 149 E N 1.064 121.199 120.200 -0.108 0.000 2.153 149 E HA -0.017 4.331 4.350 -0.003 0.000 0.194 149 E C 2.071 178.639 176.600 -0.053 0.000 0.988 149 E CA 1.044 57.404 56.400 -0.068 0.000 0.811 149 E CB -0.322 29.341 29.700 -0.061 0.000 0.746 149 E HN 0.477 nan 8.360 nan 0.000 0.466 150 L N 0.123 121.312 121.223 -0.056 0.000 2.093 150 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 150 L C 2.290 179.110 176.870 -0.083 0.000 1.085 150 L CA 0.924 55.729 54.840 -0.058 0.000 0.755 150 L CB -0.145 41.882 42.059 -0.054 0.000 0.904 150 L HN 0.141 nan 8.230 nan 0.000 0.435 151 A N 0.002 122.786 122.820 -0.060 0.000 1.930 151 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 151 A C 2.026 179.495 177.584 -0.192 0.000 1.175 151 A CA 1.271 53.194 52.037 -0.190 0.000 0.627 151 A CB -0.438 18.600 19.000 0.062 0.000 0.815 151 A HN 0.349 nan 8.150 nan 0.000 0.443 152 I N 0.071 120.683 120.570 0.069 0.000 2.113 152 I HA -0.206 3.962 4.170 -0.003 0.000 0.238 152 I C 2.345 178.504 176.117 0.071 0.000 1.070 152 I CA 2.001 63.393 61.300 0.153 0.000 1.332 152 I CB -1.455 36.552 38.000 0.011 0.000 1.044 152 I HN 0.300 nan 8.210 nan 0.000 0.402 153 K N 1.601 121.995 120.400 -0.009 0.000 2.052 153 K HA -0.234 4.084 4.320 -0.003 0.000 0.215 153 K C 2.059 178.655 176.600 -0.007 0.000 1.053 153 K CA 2.879 59.159 56.287 -0.012 0.000 0.934 153 K CB -0.687 31.795 32.500 -0.031 0.000 0.717 153 K HN 0.562 nan 8.250 nan 0.000 0.450 154 T N -2.695 111.815 114.554 -0.073 0.000 2.904 154 T HA -0.108 4.240 4.350 -0.003 0.000 0.267 154 T C 1.764 176.397 174.700 -0.112 0.000 1.059 154 T CA 0.838 62.862 62.100 -0.127 0.000 1.137 154 T CB -0.473 68.262 68.868 -0.222 0.000 0.879 154 T HN 0.237 nan 8.240 nan 0.000 0.467 155 W N 1.223 122.412 121.300 -0.184 0.000 2.388 155 W HA 0.210 4.868 4.660 -0.004 0.000 0.294 155 W C 2.033 178.503 176.519 -0.082 0.000 1.212 155 W CA -0.645 56.556 57.345 -0.239 0.000 1.271 155 W CB -0.953 28.411 29.460 -0.160 0.000 1.126 155 W HN 0.278 nan 8.180 nan 0.000 0.535 156 I N -0.114 120.589 120.570 0.221 0.000 2.202 156 I HA -0.302 3.866 4.170 -0.003 0.000 0.242 156 I C 2.530 178.738 176.117 0.151 0.000 1.091 156 I CA 1.552 62.977 61.300 0.209 0.000 1.368 156 I CB -0.906 37.242 38.000 0.246 0.000 1.058 156 I HN -0.156 nan 8.210 nan 0.000 0.410 157 Q N 0.417 120.277 119.800 0.100 0.000 2.119 157 Q HA -0.107 4.231 4.340 -0.003 0.000 0.201 157 Q C 2.101 178.136 176.000 0.058 0.000 0.972 157 Q CA 1.666 57.511 55.803 0.070 0.000 0.847 157 Q CB -0.314 28.449 28.738 0.042 0.000 0.903 157 Q HN 0.481 nan 8.270 nan 0.000 0.433 158 L N -0.757 120.489 121.223 0.038 0.000 2.093 158 L HA -0.086 4.252 4.340 -0.003 0.000 0.208 158 L C 2.269 179.230 176.870 0.153 0.000 1.085 158 L CA 0.988 55.865 54.840 0.062 0.000 0.755 158 L CB -0.606 41.409 42.059 -0.074 0.000 0.904 158 L HN 0.234 nan 8.230 nan 0.000 0.435 159 A N -0.214 122.707 122.820 0.169 0.000 1.898 159 A HA -0.227 4.091 4.320 -0.003 0.000 0.216 159 A C 2.378 180.004 177.584 0.070 0.000 1.181 159 A CA 1.653 53.767 52.037 0.129 0.000 0.620 159 A CB -0.363 18.706 19.000 0.115 0.000 0.819 159 A HN 0.266 nan 8.150 nan 0.000 0.442 160 K N -0.356 120.084 120.400 0.067 0.000 2.148 160 K HA -0.110 4.208 4.320 -0.003 0.000 0.204 160 K C 1.788 178.409 176.600 0.035 0.000 1.050 160 K CA 1.291 57.600 56.287 0.036 0.000 0.942 160 K CB -0.089 32.436 32.500 0.042 0.000 0.724 160 K HN 0.626 nan 8.250 nan 0.000 0.446 161 E N -0.402 119.828 120.200 0.050 0.000 2.208 161 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 161 E C 1.348 177.974 176.600 0.043 0.000 0.988 161 E CA 0.775 57.203 56.400 0.047 0.000 0.828 161 E CB 0.108 29.843 29.700 0.058 0.000 0.763 161 E HN 0.284 nan 8.360 nan 0.000 0.478 162 A N 0.181 123.029 122.820 0.047 0.000 2.278 162 A HA 0.301 4.619 4.320 -0.003 0.000 0.212 162 A C 1.514 179.109 177.584 0.018 0.000 1.213 162 A CA 0.702 52.759 52.037 0.033 0.000 0.840 162 A CB -0.163 18.854 19.000 0.029 0.000 0.866 162 A HN 0.301 nan 8.150 nan 0.000 0.489 163 G N -1.664 107.147 108.800 0.017 0.000 2.141 163 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.231 163 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.231 163 G C 0.400 175.304 174.900 0.007 0.000 0.984 163 G CA 0.094 45.201 45.100 0.011 0.000 0.660 163 G HN 1.144 nan 8.290 nan 0.000 0.525 164 C N 1.581 120.879 119.300 -0.002 0.000 2.637 164 C HA 0.702 5.160 4.460 -0.003 0.000 0.418 164 C C 1.352 176.304 174.990 -0.062 0.000 1.319 164 C CA 0.365 59.369 59.018 -0.022 0.000 1.949 164 C CB -0.545 27.183 27.740 -0.021 0.000 2.639 164 C HN 1.605 nan 8.230 nan 0.000 0.594 165 A N 6.020 128.784 122.820 -0.093 0.000 2.320 165 A HA 0.536 4.854 4.320 -0.003 0.000 0.287 165 A C -0.297 177.116 177.584 -0.285 0.000 1.181 165 A CA -0.108 51.832 52.037 -0.162 0.000 0.831 165 A CB 0.243 19.162 19.000 -0.135 0.000 1.102 165 A HN 0.947 nan 8.150 nan 0.000 0.513 166 Q N 1.344 120.926 119.800 -0.363 0.000 2.320 166 Q HA 0.467 4.805 4.340 -0.003 0.000 0.268 166 Q C -1.593 173.992 176.000 -0.690 0.000 1.023 166 Q CA -0.448 54.972 55.803 -0.638 0.000 0.744 166 Q CB 2.245 30.443 28.738 -0.900 0.000 1.246 166 Q HN 0.611 nan 8.270 nan 0.000 0.462 167 L N 3.479 124.376 121.223 -0.543 0.000 2.313 167 L HA 0.411 4.749 4.340 -0.003 0.000 0.273 167 L C -0.859 175.956 176.870 -0.092 0.000 1.028 167 L CA 0.238 54.891 54.840 -0.311 0.000 0.871 167 L CB 0.093 41.990 42.059 -0.270 0.000 1.242 167 L HN 0.709 nan 8.230 nan 0.000 0.434 168 F N 1.318 121.257 119.950 -0.019 0.000 2.202 168 F HA 0.109 4.634 4.527 -0.004 0.000 0.279 168 F C 1.212 177.008 175.800 -0.006 0.000 1.077 168 F CA 0.019 58.024 58.000 0.008 0.000 1.193 168 F CB 0.205 39.228 39.000 0.039 0.000 1.090 168 F HN 0.468 nan 8.300 nan 0.000 0.516 169 N N 0.077 118.898 118.700 0.202 0.000 2.683 169 N HA 0.024 4.762 4.740 -0.003 0.000 0.256 169 N C -1.154 174.367 175.510 0.018 0.000 1.270 169 N CA -0.132 52.964 53.050 0.077 0.000 0.954 169 N CB 0.093 38.626 38.487 0.077 0.000 1.289 169 N HN 0.019 nan 8.380 nan 0.000 0.508 170 C N 1.386 120.699 119.300 0.021 0.000 2.653 170 C HA 0.399 4.857 4.460 -0.003 0.000 0.291 170 C C -2.609 172.376 174.990 -0.008 0.000 1.064 170 C CA -2.304 56.721 59.018 0.012 0.000 1.469 170 C CB -0.326 27.439 27.740 0.043 0.000 1.861 170 C HN 0.256 nan 8.230 nan 0.000 0.434 171 P HA 0.096 nan 4.420 nan 0.000 0.267 171 P C -0.274 177.022 177.300 -0.006 0.000 1.209 171 P CA 0.314 63.380 63.100 -0.057 0.000 0.763 171 P CB 0.555 32.201 31.700 -0.090 0.000 0.816 172 V N 3.982 123.905 119.914 0.015 0.000 2.508 172 V HA 0.029 4.147 4.120 -0.003 0.000 0.281 172 V C 1.685 177.793 176.094 0.023 0.000 1.041 172 V CA 0.682 63.001 62.300 0.032 0.000 1.016 172 V CB 0.531 32.380 31.823 0.043 0.000 0.984 172 V HN 0.706 nan 8.190 nan 0.000 0.478 173 T N 1.528 116.095 114.554 0.020 0.000 3.010 173 T HA 0.488 4.836 4.350 -0.003 0.000 0.252 173 T C 0.520 175.232 174.700 0.020 0.000 1.047 173 T CA 0.564 62.672 62.100 0.014 0.000 1.140 173 T CB 0.368 69.239 68.868 0.005 0.000 0.885 173 T HN 1.035 nan 8.240 nan 0.000 0.464 174 A N 0.388 123.219 122.820 0.020 0.000 2.594 174 A HA 0.673 4.991 4.320 -0.003 0.000 0.296 174 A C -1.431 176.159 177.584 0.010 0.000 1.061 174 A CA -1.004 51.046 52.037 0.020 0.000 0.689 174 A CB 0.913 19.924 19.000 0.017 0.000 1.280 174 A HN 0.360 nan 8.150 nan 0.000 0.406 175 I N 1.413 121.989 120.570 0.011 0.000 2.353 175 I HA 0.534 4.702 4.170 -0.003 0.000 0.293 175 I C 0.518 176.611 176.117 -0.040 0.000 0.992 175 I CA -0.380 60.902 61.300 -0.030 0.000 1.268 175 I CB 1.418 39.412 38.000 -0.010 0.000 1.387 175 I HN 0.648 nan 8.210 nan 0.000 0.478 176 R N 4.920 125.347 120.500 -0.122 0.000 2.686 176 R HA 0.491 4.829 4.340 -0.003 0.000 0.286 176 R C -1.212 174.944 176.300 -0.240 0.000 0.969 176 R CA -0.728 55.319 56.100 -0.089 0.000 0.898 176 R CB 1.724 31.999 30.300 -0.041 0.000 1.183 176 R HN 0.634 nan 8.270 nan 0.000 0.456 177 H N 1.689 120.710 119.070 -0.081 0.000 2.569 177 H HA 0.259 4.814 4.556 -0.001 0.000 0.357 177 H C -0.463 174.859 175.328 -0.009 0.000 1.153 177 H CA -0.564 55.425 56.048 -0.098 0.000 1.193 177 H CB 2.215 31.804 29.762 -0.289 0.000 1.602 177 H HN 0.664 nan 8.280 nan 0.000 0.523 178 D N 0.387 120.859 120.400 0.121 0.000 3.012 178 D HA -0.018 4.619 4.640 -0.003 0.000 0.230 178 D C 0.576 176.942 176.300 0.111 0.000 1.477 178 D CA 0.220 54.274 54.000 0.090 0.000 1.329 178 D CB 0.800 41.629 40.800 0.048 0.000 0.951 178 D HN 0.583 nan 8.370 nan 0.000 0.224 179 D N -1.241 119.216 120.400 0.096 0.000 1.927 179 D HA -0.051 4.587 4.640 -0.003 0.000 0.390 179 D C 0.760 177.111 176.300 0.084 0.000 1.045 179 D CA 0.177 54.233 54.000 0.093 0.000 0.947 179 D CB 0.143 40.980 40.800 0.063 0.000 1.818 179 D HN -0.170 nan 8.370 nan 0.000 0.543 180 D N 0.359 120.798 120.400 0.064 0.000 2.084 180 D HA 0.214 4.851 4.640 -0.003 0.000 0.199 180 D C 1.309 177.649 176.300 0.066 0.000 0.981 180 D CA 1.716 55.747 54.000 0.052 0.000 0.841 180 D CB -0.134 40.685 40.800 0.033 0.000 0.997 180 D HN 0.336 nan 8.370 nan 0.000 0.454 181 G N -0.685 108.153 108.800 0.063 0.000 3.003 181 G HA2 0.480 4.438 3.960 -0.003 0.000 0.243 181 G HA3 0.480 4.438 3.960 -0.003 0.000 0.243 181 G C -1.485 173.422 174.900 0.012 0.000 1.176 181 G CA -0.339 44.797 45.100 0.061 0.000 0.812 181 G HN 0.011 nan 8.290 nan 0.000 0.584 182 V N 1.397 121.286 119.914 -0.042 0.000 2.417 182 V HA 0.580 4.698 4.120 -0.003 0.000 0.291 182 V C 0.138 176.164 176.094 -0.114 0.000 1.024 182 V CA -0.454 61.724 62.300 -0.203 0.000 0.861 182 V CB 1.056 32.776 31.823 -0.172 0.000 0.985 182 V HN 0.973 nan 8.190 nan 0.000 0.436 183 T N 2.778 117.240 114.554 -0.152 0.000 2.829 183 T HA 0.823 5.171 4.350 -0.003 0.000 0.282 183 T C -0.585 174.072 174.700 -0.071 0.000 0.990 183 T CA -0.574 61.487 62.100 -0.064 0.000 1.028 183 T CB 1.448 70.286 68.868 -0.049 0.000 0.951 183 T HN 0.599 nan 8.240 nan 0.000 0.460 184 I N -0.343 120.227 120.570 0.000 0.000 2.418 184 I HA 0.563 4.730 4.170 -0.003 0.000 0.287 184 I C -0.246 175.891 176.117 0.034 0.000 1.008 184 I CA -1.207 60.101 61.300 0.013 0.000 1.104 184 I CB 1.639 39.659 38.000 0.033 0.000 1.264 184 I HN 0.765 nan 8.210 nan 0.000 0.438 185 E N 4.109 124.313 120.200 0.007 0.000 2.227 185 E HA 0.623 4.971 4.350 -0.003 0.000 0.282 185 E C -0.594 176.016 176.600 0.017 0.000 1.015 185 E CA -0.728 55.669 56.400 -0.005 0.000 0.823 185 E CB 1.146 30.835 29.700 -0.019 0.000 1.081 185 E HN 0.746 nan 8.360 nan 0.000 0.396 186 T N -1.325 113.240 114.554 0.018 0.000 2.916 186 T HA 0.535 4.883 4.350 -0.003 0.000 0.292 186 T C 0.921 175.630 174.700 0.014 0.000 1.055 186 T CA -0.484 61.640 62.100 0.039 0.000 1.009 186 T CB 1.706 70.638 68.868 0.106 0.000 1.118 186 T HN 0.482 nan 8.240 nan 0.000 0.497 187 A N 0.324 123.153 122.820 0.013 0.000 2.084 187 A HA -0.120 4.198 4.320 -0.003 0.000 0.221 187 A C 1.921 179.511 177.584 0.010 0.000 1.161 187 A CA 1.893 53.932 52.037 0.004 0.000 0.653 187 A CB -0.905 18.094 19.000 -0.001 0.000 0.802 187 A HN 0.973 nan 8.150 nan 0.000 0.457 188 D N -1.475 118.945 120.400 0.033 0.000 2.144 188 D HA 0.263 4.901 4.640 -0.003 0.000 0.207 188 D C 1.068 177.372 176.300 0.008 0.000 0.970 188 D CA 1.519 55.549 54.000 0.049 0.000 0.853 188 D CB 0.424 41.292 40.800 0.114 0.000 1.007 188 D HN 0.435 nan 8.370 nan 0.000 0.469 189 G N -0.486 108.290 108.800 -0.039 0.000 2.494 189 G HA2 0.302 4.260 3.960 -0.003 0.000 0.308 189 G HA3 0.302 4.260 3.960 -0.003 0.000 0.308 189 G C -1.598 173.079 174.900 -0.372 0.000 1.263 189 G CA -0.584 44.377 45.100 -0.232 0.000 0.840 189 G HN 0.030 nan 8.290 nan 0.000 0.479 190 E N -0.153 119.694 120.200 -0.589 0.000 2.218 190 E HA 0.523 4.871 4.350 -0.003 0.000 0.263 190 E C -1.705 174.546 176.600 -0.583 0.000 0.879 190 E CA -0.381 55.759 56.400 -0.432 0.000 0.762 190 E CB 2.234 31.810 29.700 -0.206 0.000 1.166 190 E HN 0.418 nan 8.360 nan 0.000 0.415 191 Y N 0.749 121.076 120.300 0.044 0.000 2.499 191 Y HA 0.380 4.930 4.550 -0.001 0.000 0.347 191 Y C 0.061 176.015 175.900 0.091 0.000 0.987 191 Y CA -0.892 57.272 58.100 0.105 0.000 1.044 191 Y CB 2.093 40.635 38.460 0.136 0.000 1.245 191 Y HN 0.383 nan 8.280 nan 0.000 0.461 192 Q N 1.438 121.411 119.800 0.288 0.000 2.413 192 Q HA 0.908 5.246 4.340 -0.003 0.000 0.276 192 Q C -1.703 174.428 176.000 0.218 0.000 1.099 192 Q CA -0.963 54.940 55.803 0.168 0.000 0.814 192 Q CB 2.441 31.225 28.738 0.077 0.000 1.379 192 Q HN 0.875 nan 8.270 nan 0.000 0.436 193 A N 1.497 124.399 122.820 0.136 0.000 2.594 193 A HA 0.391 4.709 4.320 -0.003 0.000 0.291 193 A C -0.592 177.036 177.584 0.074 0.000 1.105 193 A CA -0.588 51.528 52.037 0.132 0.000 0.694 193 A CB 1.366 20.455 19.000 0.149 0.000 1.291 193 A HN 0.870 nan 8.150 nan 0.000 0.410 194 K N 0.001 120.439 120.400 0.063 0.000 2.418 194 K HA 0.277 4.595 4.320 -0.003 0.000 0.195 194 K C 0.258 176.889 176.600 0.051 0.000 1.035 194 K CA 0.896 57.209 56.287 0.044 0.000 1.003 194 K CB 0.111 32.624 32.500 0.022 0.000 0.793 194 K HN 0.399 nan 8.250 nan 0.000 0.494 195 K N -0.435 120.007 120.400 0.069 0.000 2.556 195 K HA 0.637 4.955 4.320 -0.003 0.000 0.274 195 K C -1.911 174.771 176.600 0.137 0.000 0.966 195 K CA -0.882 55.470 56.287 0.109 0.000 0.865 195 K CB 2.456 34.984 32.500 0.048 0.000 1.444 195 K HN 0.125 nan 8.250 nan 0.000 0.433 196 A N 1.499 124.441 122.820 0.204 0.000 2.594 196 A HA 0.744 5.061 4.320 -0.003 0.000 0.295 196 A C -1.858 175.812 177.584 0.143 0.000 1.071 196 A CA -0.587 51.533 52.037 0.139 0.000 0.685 196 A CB 0.962 20.009 19.000 0.078 0.000 1.285 196 A HN 0.480 nan 8.150 nan 0.000 0.405 197 I N 1.059 121.674 120.570 0.074 0.000 2.406 197 I HA 0.441 4.609 4.170 -0.003 0.000 0.290 197 I C -0.574 175.550 176.117 0.011 0.000 0.999 197 I CA -0.407 60.903 61.300 0.017 0.000 1.124 197 I CB 2.168 40.169 38.000 0.001 0.000 1.289 197 I HN 0.337 nan 8.210 nan 0.000 0.441 198 V N 5.840 125.753 119.914 -0.001 0.000 2.304 198 V HA 0.211 4.328 4.120 -0.003 0.000 0.269 198 V C -0.033 176.063 176.094 0.004 0.000 1.036 198 V CA -0.533 61.777 62.300 0.017 0.000 0.840 198 V CB 0.420 32.263 31.823 0.033 0.000 1.036 198 V HN 0.976 nan 8.190 nan 0.000 0.466 199 C N 1.861 121.172 119.300 0.018 0.000 3.114 199 C HA 0.699 5.157 4.460 -0.003 0.000 0.215 199 C C 1.433 176.457 174.990 0.057 0.000 1.759 199 C CA -0.232 58.794 59.018 0.014 0.000 1.455 199 C CB -0.515 27.220 27.740 -0.008 0.000 2.528 199 C HN 0.784 nan 8.230 nan 0.000 0.511 200 A N 0.871 123.735 122.820 0.073 0.000 2.255 200 A HA 0.519 4.837 4.320 -0.003 0.000 0.206 200 A C 1.773 179.428 177.584 0.119 0.000 1.193 200 A CA 1.381 53.489 52.037 0.118 0.000 0.794 200 A CB -0.959 18.119 19.000 0.130 0.000 0.794 200 A HN 2.166 nan 8.150 nan 0.000 0.481 201 G N -0.723 108.112 108.800 0.059 0.000 2.550 201 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.277 201 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.277 201 G C 1.219 176.088 174.900 -0.051 0.000 1.190 201 G CA 0.966 46.072 45.100 0.010 0.000 0.971 201 G HN 1.092 nan 8.290 nan 0.000 0.559 202 T N -0.698 113.758 114.554 -0.163 0.000 2.803 202 T HA -0.114 4.234 4.350 -0.003 0.000 0.269 202 T C 1.533 175.937 174.700 -0.493 0.000 1.052 202 T CA 2.277 64.124 62.100 -0.422 0.000 1.136 202 T CB -0.244 68.224 68.868 -0.667 0.000 0.864 202 T HN 0.509 nan 8.240 nan 0.000 0.467 203 W N 0.683 122.022 121.300 0.066 0.000 2.987 203 W HA 0.531 5.190 4.660 -0.002 0.000 0.441 203 W C 1.469 178.022 176.519 0.056 0.000 0.853 203 W CA -0.814 56.568 57.345 0.062 0.000 2.222 203 W CB -0.062 29.441 29.460 0.072 0.000 1.139 203 W HN -0.022 nan 8.180 nan 0.000 0.819 204 V N 0.975 120.999 119.914 0.183 0.000 2.809 204 V HA -0.198 3.920 4.120 -0.003 0.000 0.256 204 V C 2.316 178.493 176.094 0.139 0.000 1.080 204 V CA 1.780 64.162 62.300 0.137 0.000 1.102 204 V CB 0.020 31.889 31.823 0.077 0.000 0.705 204 V HN 0.222 nan 8.190 nan 0.000 0.475 205 K N 0.714 121.210 120.400 0.160 0.000 2.209 205 K HA -0.168 4.150 4.320 -0.003 0.000 0.204 205 K C 1.121 177.811 176.600 0.149 0.000 1.048 205 K CA 1.639 58.014 56.287 0.147 0.000 0.940 205 K CB -0.144 32.452 32.500 0.159 0.000 0.729 205 K HN 0.773 nan 8.250 nan 0.000 0.451 206 D N -0.211 120.294 120.400 0.176 0.000 2.434 206 D HA -0.026 4.612 4.640 -0.003 0.000 0.232 206 D C 0.913 177.269 176.300 0.092 0.000 1.166 206 D CA 0.021 54.093 54.000 0.121 0.000 0.830 206 D CB 0.458 41.318 40.800 0.100 0.000 0.960 206 D HN 0.111 nan 8.370 nan 0.000 0.497 207 L N -1.409 119.873 121.223 0.097 0.000 2.966 207 L HA 0.370 4.708 4.340 -0.003 0.000 0.262 207 L C -0.637 176.280 176.870 0.079 0.000 1.068 207 L CA 0.253 55.141 54.840 0.080 0.000 1.004 207 L CB 0.736 42.846 42.059 0.085 0.000 1.629 207 L HN -0.013 nan 8.230 nan 0.000 0.542 208 L N 1.666 122.941 121.223 0.086 0.000 2.488 208 L HA 0.457 4.795 4.340 -0.003 0.000 0.250 208 L C -1.802 175.116 176.870 0.081 0.000 1.280 208 L CA -1.123 53.767 54.840 0.083 0.000 0.929 208 L CB 1.156 43.265 42.059 0.084 0.000 1.200 208 L HN -0.125 nan 8.230 nan 0.000 0.495 209 P HA -0.207 nan 4.420 nan 0.000 0.219 209 P C 1.018 178.359 177.300 0.068 0.000 1.146 209 P CA 1.137 64.282 63.100 0.076 0.000 0.808 209 P CB 0.265 32.004 31.700 0.066 0.000 0.779 210 E N 0.248 120.486 120.200 0.065 0.000 2.265 210 E HA -0.118 4.230 4.350 -0.003 0.000 0.196 210 E C 0.759 177.394 176.600 0.058 0.000 0.996 210 E CA 0.287 56.723 56.400 0.059 0.000 0.832 210 E CB -0.792 28.945 29.700 0.062 0.000 0.756 210 E HN 0.283 nan 8.360 nan 0.000 0.491 211 L N 2.852 124.112 121.223 0.061 0.000 2.490 211 L HA 0.084 4.422 4.340 -0.003 0.000 0.274 211 L C -1.750 175.134 176.870 0.025 0.000 1.201 211 L CA -1.394 53.480 54.840 0.055 0.000 0.869 211 L CB 0.300 42.395 42.059 0.059 0.000 1.123 211 L HN 0.008 nan 8.230 nan 0.000 0.484 212 P HA 0.095 nan 4.420 nan 0.000 0.214 212 P C -0.804 176.420 177.300 -0.128 0.000 1.807 212 P CA -0.014 63.023 63.100 -0.105 0.000 0.921 212 P CB -0.113 31.442 31.700 -0.242 0.000 1.835 213 V N -1.927 117.956 119.914 -0.052 0.000 2.555 213 V HA 0.676 4.794 4.120 -0.003 0.000 0.302 213 V C -0.531 175.538 176.094 -0.042 0.000 1.038 213 V CA -1.080 61.190 62.300 -0.049 0.000 0.887 213 V CB 2.253 34.061 31.823 -0.026 0.000 0.991 213 V HN -0.072 nan 8.190 nan 0.000 0.434 214 Q N 5.897 125.662 119.800 -0.059 0.000 2.368 214 Q HA 0.553 4.891 4.340 -0.003 0.000 0.263 214 Q C -2.750 173.178 176.000 -0.120 0.000 1.009 214 Q CA -2.258 53.502 55.803 -0.071 0.000 0.818 214 Q CB 2.211 30.913 28.738 -0.060 0.000 1.239 214 Q HN 0.688 nan 8.270 nan 0.000 0.464 215 P HA 0.019 nan 4.420 nan 0.000 0.267 215 P C -0.892 176.278 177.300 -0.217 0.000 1.205 215 P CA 0.055 62.952 63.100 -0.338 0.000 0.765 215 P CB 0.869 32.162 31.700 -0.678 0.000 0.828 216 V N 4.623 124.436 119.914 -0.168 0.000 2.577 216 V HA 0.332 4.450 4.120 -0.003 0.000 0.303 216 V C 0.634 176.632 176.094 -0.160 0.000 1.042 216 V CA -0.910 61.311 62.300 -0.131 0.000 0.872 216 V CB 2.025 33.797 31.823 -0.085 0.000 0.998 216 V HN 0.500 nan 8.190 nan 0.000 0.423 217 R N 4.321 124.748 120.500 -0.121 0.000 2.351 217 R HA 0.297 4.635 4.340 -0.003 0.000 0.318 217 R C -0.453 175.727 176.300 -0.201 0.000 1.055 217 R CA 0.006 56.039 56.100 -0.111 0.000 0.968 217 R CB 0.339 30.617 30.300 -0.037 0.000 0.974 217 R HN 0.547 nan 8.270 nan 0.000 0.439 218 K N 2.635 122.864 120.400 -0.284 0.000 2.346 218 K HA 0.563 4.881 4.320 -0.003 0.000 0.238 218 K C -1.277 175.162 176.600 -0.268 0.000 1.039 218 K CA -0.949 55.108 56.287 -0.383 0.000 0.861 218 K CB 2.368 34.373 32.500 -0.824 0.000 1.278 218 K HN 0.336 nan 8.250 nan 0.000 0.460 219 V N 2.142 121.922 119.914 -0.224 0.000 2.851 219 V HA 0.469 4.587 4.120 -0.003 0.000 0.307 219 V C -1.536 174.487 176.094 -0.118 0.000 1.129 219 V CA -0.879 61.333 62.300 -0.146 0.000 0.932 219 V CB 1.806 33.696 31.823 0.111 0.000 1.024 219 V HN 0.652 nan 8.190 nan 0.000 0.426 220 F N 2.377 122.325 119.950 -0.004 0.000 2.546 220 F HA 1.016 5.540 4.527 -0.004 0.000 0.320 220 F C -0.064 175.519 175.800 -0.361 0.000 1.076 220 F CA -1.984 55.907 58.000 -0.181 0.000 0.928 220 F CB 1.557 40.414 39.000 -0.238 0.000 1.189 220 F HN 0.605 nan 8.300 nan 0.000 0.465 221 A N 1.896 124.615 122.820 -0.168 0.000 2.475 221 A HA 0.667 4.984 4.320 -0.003 0.000 0.301 221 A C -1.837 175.487 177.584 -0.434 0.000 1.059 221 A CA -0.685 51.155 52.037 -0.327 0.000 0.710 221 A CB 1.301 20.234 19.000 -0.113 0.000 1.288 221 A HN 0.840 nan 8.150 nan 0.000 0.408 222 W N 1.197 122.141 121.300 -0.593 0.000 2.433 222 W HA 0.532 5.189 4.660 -0.004 0.000 0.315 222 W C -1.403 174.825 176.519 -0.485 0.000 1.087 222 W CA 0.057 57.066 57.345 -0.559 0.000 1.205 222 W CB 1.446 30.251 29.460 -1.092 0.000 1.288 222 W HN 0.646 nan 8.180 nan 0.000 0.504 223 Y N 0.636 120.888 120.300 -0.081 0.000 2.393 223 Y HA 0.111 4.659 4.550 -0.003 0.000 0.341 223 Y C 0.598 176.457 175.900 -0.068 0.000 0.988 223 Y CA -1.049 57.005 58.100 -0.076 0.000 1.078 223 Y CB 1.659 40.031 38.460 -0.147 0.000 1.203 223 Y HN 0.334 nan 8.280 nan 0.000 0.453 224 Q N 1.894 121.744 119.800 0.084 0.000 2.371 224 Q HA 0.466 4.804 4.340 -0.003 0.000 0.254 224 Q C -0.280 175.715 176.000 -0.009 0.000 1.264 224 Q CA -0.120 55.711 55.803 0.046 0.000 0.904 224 Q CB 0.191 28.959 28.738 0.050 0.000 1.507 224 Q HN 0.662 nan 8.270 nan 0.000 0.495 225 A N 3.595 126.387 122.820 -0.046 0.000 2.951 225 A HA 0.657 4.975 4.320 -0.003 0.000 0.239 225 A C -0.446 177.152 177.584 0.023 0.000 1.623 225 A CA -0.048 51.914 52.037 -0.124 0.000 0.868 225 A CB 0.654 19.456 19.000 -0.330 0.000 1.712 225 A HN 0.899 nan 8.150 nan 0.000 0.558 226 D N -4.476 115.999 120.400 0.125 0.000 2.677 226 D HA 0.432 5.070 4.640 -0.003 0.000 0.298 226 D C 0.798 177.175 176.300 0.128 0.000 1.250 226 D CA 0.094 54.167 54.000 0.122 0.000 0.888 226 D CB 0.325 41.188 40.800 0.106 0.000 1.397 226 D HN 0.573 nan 8.370 nan 0.000 0.461 227 G N -0.539 108.305 108.800 0.072 0.000 2.485 227 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.221 227 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.221 227 G C 1.198 176.118 174.900 0.033 0.000 1.115 227 G CA 1.194 46.327 45.100 0.055 0.000 0.751 227 G HN 0.637 nan 8.290 nan 0.000 0.567 228 R N -1.132 119.352 120.500 -0.027 0.000 2.276 228 R HA 0.103 4.441 4.340 -0.003 0.000 0.203 228 R C 1.111 177.240 176.300 -0.286 0.000 1.017 228 R CA 0.578 56.593 56.100 -0.141 0.000 1.010 228 R CB -0.373 29.793 30.300 -0.224 0.000 0.900 228 R HN 0.403 nan 8.270 nan 0.000 0.469 229 Y N 1.833 121.984 120.300 -0.249 0.000 2.493 229 Y HA 0.170 4.718 4.550 -0.003 0.000 0.275 229 Y C 0.795 176.604 175.900 -0.153 0.000 1.183 229 Y CA -0.309 57.423 58.100 -0.614 0.000 1.258 229 Y CB 0.471 38.553 38.460 -0.631 0.000 1.108 229 Y HN 0.146 nan 8.280 nan 0.000 0.521 230 S N -1.845 113.955 115.700 0.167 0.000 2.722 230 S HA 0.276 4.743 4.470 -0.003 0.000 0.292 230 S C 1.086 175.860 174.600 0.290 0.000 1.135 230 S CA -0.610 57.730 58.200 0.233 0.000 1.003 230 S CB 1.537 64.829 63.200 0.154 0.000 1.067 230 S HN -0.026 nan 8.310 nan 0.000 0.546 231 V N 1.558 121.632 119.914 0.267 0.000 2.490 231 V HA -0.134 3.984 4.120 -0.003 0.000 0.250 231 V C 2.590 178.791 176.094 0.178 0.000 1.061 231 V CA 1.553 63.996 62.300 0.239 0.000 1.064 231 V CB -1.041 30.905 31.823 0.206 0.000 0.670 231 V HN 0.801 nan 8.190 nan 0.000 0.461 232 K N 0.642 121.129 120.400 0.145 0.000 2.103 232 K HA -0.156 4.162 4.320 -0.003 0.000 0.207 232 K C 1.651 178.315 176.600 0.107 0.000 1.048 232 K CA 1.234 57.584 56.287 0.106 0.000 0.930 232 K CB -0.477 32.073 32.500 0.083 0.000 0.716 232 K HN 0.527 nan 8.250 nan 0.000 0.444 233 N N 0.843 119.623 118.700 0.133 0.000 2.378 233 N HA -0.025 4.712 4.740 -0.003 0.000 0.243 233 N C -0.679 174.952 175.510 0.201 0.000 1.137 233 N CA 0.057 53.183 53.050 0.126 0.000 0.862 233 N CB 0.161 38.700 38.487 0.087 0.000 1.116 233 N HN -0.138 nan 8.380 nan 0.000 0.499 234 K N -0.141 120.388 120.400 0.215 0.000 3.020 234 K HA -0.217 4.100 4.320 -0.003 0.000 0.266 234 K C -0.677 176.186 176.600 0.437 0.000 1.067 234 K CA 0.376 56.820 56.287 0.263 0.000 0.780 234 K CB -2.018 30.582 32.500 0.166 0.000 1.220 234 K HN 0.332 nan 8.250 nan 0.000 0.483 235 F N 0.955 121.065 119.950 0.267 0.000 2.396 235 F HA 0.408 4.933 4.527 -0.004 0.000 0.343 235 F C -1.703 174.221 175.800 0.206 0.000 1.104 235 F CA -2.083 56.067 58.000 0.250 0.000 1.161 235 F CB 0.876 39.993 39.000 0.195 0.000 1.146 235 F HN -0.086 nan 8.300 nan 0.000 0.522 236 P HA 0.440 nan 4.420 nan 0.000 0.314 236 P C -1.587 175.634 177.300 -0.131 0.000 1.306 236 P CA -0.562 62.437 63.100 -0.169 0.000 0.782 236 P CB 1.048 32.642 31.700 -0.176 0.000 1.337 237 A N -0.547 122.260 122.820 -0.021 0.000 2.257 237 A HA 0.756 5.074 4.320 -0.003 0.000 0.289 237 A C -0.478 177.052 177.584 -0.091 0.000 1.095 237 A CA -0.294 51.675 52.037 -0.115 0.000 0.836 237 A CB -0.308 18.586 19.000 -0.177 0.000 1.111 237 A HN 0.569 nan 8.150 nan 0.000 0.497 238 F N -2.030 117.772 119.950 -0.248 0.000 2.645 238 F HA 0.734 5.259 4.527 -0.003 0.000 0.310 238 F C -0.334 175.356 175.800 -0.184 0.000 1.102 238 F CA -0.507 57.378 58.000 -0.192 0.000 0.952 238 F CB 1.635 40.554 39.000 -0.134 0.000 1.326 238 F HN 0.574 nan 8.300 nan 0.000 0.456 239 T N -0.539 114.055 114.554 0.066 0.000 2.881 239 T HA 0.799 5.147 4.350 -0.003 0.000 0.291 239 T C -0.452 174.283 174.700 0.057 0.000 0.990 239 T CA -0.520 61.555 62.100 -0.042 0.000 0.976 239 T CB 1.107 69.867 68.868 -0.180 0.000 0.970 239 T HN 1.247 nan 8.240 nan 0.000 0.438 240 G N 1.706 110.536 108.800 0.050 0.000 2.453 240 G HA2 0.681 4.639 3.960 -0.003 0.000 0.323 240 G HA3 0.681 4.639 3.960 -0.003 0.000 0.323 240 G C -1.183 173.827 174.900 0.182 0.000 1.198 240 G CA -0.826 44.426 45.100 0.255 0.000 0.959 240 G HN 0.766 nan 8.290 nan 0.000 0.482 241 E N -0.389 119.967 120.200 0.260 0.000 2.299 241 E HA 0.573 4.921 4.350 -0.003 0.000 0.265 241 E C -1.064 175.761 176.600 0.374 0.000 0.911 241 E CA -0.663 55.861 56.400 0.206 0.000 0.789 241 E CB 2.539 32.259 29.700 0.033 0.000 1.246 241 E HN 0.162 nan 8.360 nan 0.000 0.427 242 L N 2.072 123.490 121.223 0.325 0.000 2.286 242 L HA 0.353 4.691 4.340 -0.003 0.000 0.265 242 L C -1.693 175.310 176.870 0.221 0.000 1.012 242 L CA -1.877 53.160 54.840 0.328 0.000 0.818 242 L CB 0.992 43.235 42.059 0.307 0.000 1.337 242 L HN 0.403 nan 8.230 nan 0.000 0.438 243 P HA -0.161 nan 4.420 nan 0.000 0.218 243 P C 0.467 177.825 177.300 0.098 0.000 1.146 243 P CA 1.433 64.614 63.100 0.135 0.000 0.820 243 P CB 0.045 31.820 31.700 0.124 0.000 0.778 244 N N -0.493 118.272 118.700 0.109 0.000 2.223 244 N HA -0.017 4.721 4.740 -0.003 0.000 0.185 244 N C 1.553 177.101 175.510 0.064 0.000 1.016 244 N CA 1.774 54.874 53.050 0.084 0.000 0.863 244 N CB -0.893 37.654 38.487 0.100 0.000 0.983 244 N HN 0.284 nan 8.380 nan 0.000 0.429 245 G N -0.583 108.259 108.800 0.071 0.000 2.157 245 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.239 245 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.239 245 G C -0.916 173.995 174.900 0.017 0.000 0.982 245 G CA -0.128 44.995 45.100 0.039 0.000 0.650 245 G HN 0.249 nan 8.290 nan 0.000 0.527 246 D N 1.315 121.742 120.400 0.044 0.000 2.371 246 D HA 0.342 4.980 4.640 -0.003 0.000 0.256 246 D C 0.723 176.960 176.300 -0.105 0.000 1.193 246 D CA 0.553 54.526 54.000 -0.045 0.000 0.881 246 D CB 0.766 41.590 40.800 0.040 0.000 1.143 246 D HN 0.453 nan 8.370 nan 0.000 0.473 247 Q N 1.684 121.329 119.800 -0.258 0.000 2.230 247 Q HA 0.401 4.738 4.340 -0.003 0.000 0.253 247 Q C -0.955 174.739 176.000 -0.511 0.000 0.919 247 Q CA -0.614 55.034 55.803 -0.258 0.000 0.908 247 Q CB 1.391 30.008 28.738 -0.202 0.000 1.245 247 Q HN 0.414 nan 8.270 nan 0.000 0.437 248 Y N 0.960 121.085 120.300 -0.292 0.000 2.512 248 Y HA 0.391 4.939 4.550 -0.003 0.000 0.348 248 Y C -0.755 174.875 175.900 -0.450 0.000 0.990 248 Y CA -1.096 56.716 58.100 -0.480 0.000 1.033 248 Y CB 1.309 39.226 38.460 -0.905 0.000 1.259 248 Y HN 0.503 nan 8.280 nan 0.000 0.461 249 Y N -0.644 119.476 120.300 -0.299 0.000 2.562 249 Y HA 1.039 5.587 4.550 -0.004 0.000 0.343 249 Y C -0.215 175.209 175.900 -0.794 0.000 1.025 249 Y CA -1.677 56.108 58.100 -0.525 0.000 1.082 249 Y CB 1.850 40.044 38.460 -0.442 0.000 1.264 249 Y HN 0.734 nan 8.280 nan 0.000 0.478 250 G N 0.866 108.854 108.800 -1.353 0.000 2.660 250 G HA2 0.658 4.616 3.960 -0.003 0.000 0.290 250 G HA3 0.658 4.616 3.960 -0.003 0.000 0.290 250 G C -2.377 171.648 174.900 -1.459 0.000 1.432 250 G CA -1.079 43.065 45.100 -1.594 0.000 0.807 250 G HN 0.534 nan 8.290 nan 0.000 0.485 251 F N -0.422 119.205 119.950 -0.538 0.000 2.603 251 F HA 0.595 5.120 4.527 -0.003 0.000 0.317 251 F C -2.220 173.540 175.800 -0.066 0.000 1.066 251 F CA -2.003 55.785 58.000 -0.352 0.000 0.941 251 F CB 2.666 41.350 39.000 -0.526 0.000 1.291 251 F HN 0.145 nan 8.300 nan 0.000 0.472 252 P HA 0.179 nan 4.420 nan 0.000 0.271 252 P C -0.885 176.531 177.300 0.194 0.000 1.216 252 P CA -0.309 63.002 63.100 0.353 0.000 0.776 252 P CB 0.479 32.410 31.700 0.385 0.000 0.881 253 A N 2.429 125.362 122.820 0.189 0.000 2.567 253 A HA -0.008 4.310 4.320 -0.003 0.000 0.240 253 A C 1.171 178.822 177.584 0.112 0.000 1.053 253 A CA 0.506 52.613 52.037 0.117 0.000 0.755 253 A CB -0.282 18.773 19.000 0.092 0.000 0.978 253 A HN 0.559 nan 8.150 nan 0.000 0.507 254 E N 1.844 122.102 120.200 0.097 0.000 2.275 254 E HA 0.026 4.374 4.350 -0.003 0.000 0.239 254 E C 1.463 178.100 176.600 0.061 0.000 0.897 254 E CA 1.134 57.578 56.400 0.073 0.000 1.044 254 E CB -0.145 29.587 29.700 0.053 0.000 1.416 254 E HN 0.727 nan 8.360 nan 0.000 0.513 255 N N 0.631 119.360 118.700 0.047 0.000 2.051 255 N HA -0.044 4.694 4.740 -0.003 0.000 0.192 255 N C -0.048 175.489 175.510 0.046 0.000 1.049 255 N CA 1.583 54.652 53.050 0.032 0.000 0.845 255 N CB 0.120 38.612 38.487 0.009 0.000 1.031 255 N HN 0.163 nan 8.380 nan 0.000 0.425 256 D N -1.435 119.001 120.400 0.060 0.000 3.091 256 D HA 0.278 4.916 4.640 -0.003 0.000 0.306 256 D C -1.325 175.019 176.300 0.072 0.000 1.660 256 D CA -0.027 54.010 54.000 0.061 0.000 0.795 256 D CB 0.420 41.250 40.800 0.049 0.000 1.331 256 D HN 0.178 nan 8.370 nan 0.000 0.490 257 A N 0.902 123.786 122.820 0.106 0.000 2.343 257 A HA 0.603 4.921 4.320 -0.003 0.000 0.308 257 A C -0.952 176.737 177.584 0.175 0.000 1.092 257 A CA -0.534 51.595 52.037 0.153 0.000 0.751 257 A CB 1.662 20.792 19.000 0.216 0.000 1.203 257 A HN 0.120 nan 8.150 nan 0.000 0.452 258 L N 2.486 123.756 121.223 0.078 0.000 2.264 258 L HA 0.381 4.719 4.340 -0.003 0.000 0.289 258 L C 0.041 176.853 176.870 -0.096 0.000 1.044 258 L CA -0.091 54.752 54.840 0.004 0.000 0.807 258 L CB 1.248 43.244 42.059 -0.105 0.000 1.192 258 L HN 0.776 nan 8.230 nan 0.000 0.425 259 K N 5.984 126.214 120.400 -0.283 0.000 2.258 259 K HA 0.431 4.749 4.320 -0.003 0.000 0.284 259 K C -0.859 175.539 176.600 -0.336 0.000 1.051 259 K CA -0.490 55.382 56.287 -0.692 0.000 0.923 259 K CB 0.868 32.732 32.500 -1.060 0.000 1.046 259 K HN 0.471 nan 8.250 nan 0.000 0.474 260 I N 1.382 121.764 120.570 -0.314 0.000 2.892 260 I HA 0.537 4.705 4.170 -0.003 0.000 0.306 260 I C 0.265 176.161 176.117 -0.369 0.000 1.078 260 I CA -0.930 60.192 61.300 -0.297 0.000 1.032 260 I CB 1.744 39.642 38.000 -0.169 0.000 1.229 260 I HN 0.714 nan 8.210 nan 0.000 0.435 261 G N 2.655 111.022 108.800 -0.721 0.000 2.753 261 G HA2 0.327 4.285 3.960 -0.003 0.000 0.295 261 G HA3 0.327 4.285 3.960 -0.003 0.000 0.295 261 G C -1.317 173.217 174.900 -0.609 0.000 1.437 261 G CA -0.640 44.051 45.100 -0.681 0.000 1.094 261 G HN 0.542 nan 8.290 nan 0.000 0.540 262 K N 0.380 120.663 120.400 -0.195 0.000 2.270 262 K HA 0.182 4.500 4.320 -0.003 0.000 0.276 262 K C 0.451 177.015 176.600 -0.060 0.000 1.023 262 K CA -0.428 55.689 56.287 -0.283 0.000 0.955 262 K CB 0.795 33.169 32.500 -0.210 0.000 0.975 262 K HN 0.730 nan 8.250 nan 0.000 0.471 263 H N 2.985 121.965 119.070 -0.149 0.000 2.516 263 H HA 0.041 4.594 4.556 -0.004 0.000 0.284 263 H C 1.264 176.651 175.328 0.098 0.000 0.999 263 H CA 1.954 58.079 56.048 0.128 0.000 1.303 263 H CB 0.346 30.165 29.762 0.095 0.000 1.452 263 H HN 0.839 nan 8.280 nan 0.000 0.530 264 N N -0.693 117.906 118.700 -0.167 0.000 2.388 264 N HA 0.105 4.843 4.740 -0.003 0.000 0.176 264 N C 1.585 177.014 175.510 -0.135 0.000 1.062 264 N CA 0.389 53.325 53.050 -0.190 0.000 0.895 264 N CB 0.300 38.718 38.487 -0.116 0.000 1.018 264 N HN 0.225 nan 8.380 nan 0.000 0.456 265 G N 0.114 108.837 108.800 -0.128 0.000 2.935 265 G HA2 0.435 4.393 3.960 -0.003 0.000 0.157 265 G HA3 0.435 4.393 3.960 -0.003 0.000 0.157 265 G C 0.337 175.170 174.900 -0.112 0.000 1.712 265 G CA -0.025 45.017 45.100 -0.097 0.000 1.071 265 G HN 0.662 nan 8.290 nan 0.000 0.539 266 G N -1.513 107.224 108.800 -0.105 0.000 2.777 266 G HA2 0.252 4.210 3.960 -0.003 0.000 0.686 266 G HA3 0.252 4.210 3.960 -0.003 0.000 0.686 266 G C -0.326 174.518 174.900 -0.093 0.000 1.177 266 G CA 0.154 45.177 45.100 -0.128 0.000 0.775 266 G HN 0.979 nan 8.290 nan 0.000 0.613 267 Q N 0.882 120.633 119.800 -0.081 0.000 2.259 267 Q HA 0.588 4.926 4.340 -0.003 0.000 0.249 267 Q C 0.288 176.248 176.000 -0.066 0.000 0.914 267 Q CA -0.833 54.937 55.803 -0.055 0.000 0.904 267 Q CB 1.902 30.620 28.738 -0.034 0.000 1.213 267 Q HN 0.847 nan 8.270 nan 0.000 0.428 268 V N 4.761 124.637 119.914 -0.062 0.000 2.508 268 V HA 0.230 4.348 4.120 -0.003 0.000 0.281 268 V C 0.715 176.725 176.094 -0.141 0.000 1.041 268 V CA -0.115 62.117 62.300 -0.113 0.000 1.016 268 V CB -0.232 31.535 31.823 -0.094 0.000 0.984 268 V HN 0.802 nan 8.190 nan 0.000 0.478 269 I N 1.349 121.795 120.570 -0.207 0.000 3.264 269 I HA 0.677 4.845 4.170 -0.003 0.000 0.309 269 I C 0.087 176.002 176.117 -0.335 0.000 1.099 269 I CA -0.811 60.417 61.300 -0.120 0.000 0.989 269 I CB 2.267 40.332 38.000 0.108 0.000 1.250 269 I HN 0.496 nan 8.210 nan 0.000 0.478 270 H N -0.505 118.707 119.070 0.237 0.000 3.899 270 H HA 0.316 4.870 4.556 -0.004 0.000 0.260 270 H C 0.011 175.472 175.328 0.222 0.000 1.122 270 H CA 0.073 56.271 56.048 0.250 0.000 1.165 270 H CB 0.922 30.758 29.762 0.125 0.000 1.503 270 H HN 0.618 nan 8.280 nan 0.000 0.671 271 S N -0.073 115.725 115.700 0.162 0.000 2.526 271 S HA 0.608 5.076 4.470 -0.003 0.000 0.293 271 S C 1.139 175.419 174.600 -0.534 0.000 1.092 271 S CA -0.088 57.977 58.200 -0.225 0.000 0.980 271 S CB 1.458 64.599 63.200 -0.099 0.000 1.048 271 S HN 0.312 nan 8.310 nan 0.000 0.483 272 A N 2.768 124.933 122.820 -1.090 0.000 2.024 272 A HA -0.096 4.222 4.320 -0.003 0.000 0.220 272 A C 1.583 179.016 177.584 -0.252 0.000 1.164 272 A CA 2.348 53.811 52.037 -0.957 0.000 0.643 272 A CB -1.007 17.399 19.000 -0.990 0.000 0.806 272 A HN 0.942 nan 8.150 nan 0.000 0.451 273 D N -0.603 119.677 120.400 -0.200 0.000 2.224 273 D HA -0.102 4.535 4.640 -0.003 0.000 0.205 273 D C 1.722 178.020 176.300 -0.003 0.000 0.965 273 D CA 1.216 55.171 54.000 -0.074 0.000 0.852 273 D CB -0.145 40.610 40.800 -0.076 0.000 0.947 273 D HN 0.599 nan 8.370 nan 0.000 0.494 274 E N -0.227 119.986 120.200 0.020 0.000 2.418 274 E HA -0.043 4.305 4.350 -0.003 0.000 0.197 274 E C 0.694 177.350 176.600 0.094 0.000 1.026 274 E CA -0.023 56.416 56.400 0.066 0.000 0.862 274 E CB 0.026 29.782 29.700 0.094 0.000 0.799 274 E HN 0.108 nan 8.360 nan 0.000 0.518 275 R N 2.017 122.598 120.500 0.134 0.000 3.206 275 R HA 0.024 4.361 4.340 -0.003 0.000 0.209 275 R C -0.403 175.951 176.300 0.090 0.000 1.632 275 R CA -0.267 55.913 56.100 0.134 0.000 1.234 275 R CB -0.487 29.938 30.300 0.208 0.000 1.270 275 R HN -0.055 nan 8.270 nan 0.000 0.665 276 V N 2.181 122.132 119.914 0.061 0.000 2.655 276 V HA 0.225 4.343 4.120 -0.003 0.000 0.300 276 V C -2.035 174.094 176.094 0.057 0.000 1.044 276 V CA -1.929 60.398 62.300 0.045 0.000 1.095 276 V CB 0.317 32.152 31.823 0.021 0.000 0.952 276 V HN 0.484 nan 8.190 nan 0.000 0.485 277 P HA -0.040 nan 4.420 nan 0.000 0.267 277 P C 0.652 178.027 177.300 0.125 0.000 1.195 277 P CA 0.277 63.439 63.100 0.103 0.000 0.773 277 P CB 0.189 31.940 31.700 0.084 0.000 0.837 278 F N 3.171 123.154 119.950 0.055 0.000 2.082 278 F HA -0.387 4.138 4.527 -0.004 0.000 0.298 278 F C 1.961 177.788 175.800 0.046 0.000 1.091 278 F CA 2.430 60.466 58.000 0.061 0.000 1.230 278 F CB -0.458 38.609 39.000 0.111 0.000 0.983 278 F HN 0.348 nan 8.300 nan 0.000 0.485 279 A N -0.047 122.652 122.820 -0.201 0.000 1.929 279 A HA -0.140 4.178 4.320 -0.003 0.000 0.216 279 A C 2.055 179.504 177.584 -0.225 0.000 1.176 279 A CA 1.449 53.294 52.037 -0.319 0.000 0.628 279 A CB -0.783 18.160 19.000 -0.095 0.000 0.816 279 A HN 0.585 nan 8.150 nan 0.000 0.444 280 E N -0.363 119.767 120.200 -0.116 0.000 2.065 280 E HA -0.140 4.208 4.350 -0.003 0.000 0.201 280 E C 0.609 177.159 176.600 -0.083 0.000 1.016 280 E CA 1.216 57.573 56.400 -0.072 0.000 0.818 280 E CB -0.453 29.229 29.700 -0.030 0.000 0.749 280 E HN 0.360 nan 8.360 nan 0.000 0.453 281 V N 1.525 121.383 119.914 -0.094 0.000 2.686 281 V HA 0.028 4.146 4.120 -0.003 0.000 0.295 281 V C 0.461 176.482 176.094 -0.122 0.000 1.057 281 V CA -0.110 62.139 62.300 -0.085 0.000 1.012 281 V CB 1.721 33.509 31.823 -0.059 0.000 1.006 281 V HN 0.132 nan 8.190 nan 0.000 0.477 282 V N 3.031 122.889 119.914 -0.093 0.000 2.966 282 V HA 0.419 4.536 4.120 -0.003 0.000 0.378 282 V C 0.711 176.757 176.094 -0.078 0.000 1.279 282 V CA 0.484 62.724 62.300 -0.099 0.000 1.439 282 V CB -0.209 31.567 31.823 -0.079 0.000 1.451 282 V HN 0.729 nan 8.190 nan 0.000 0.570 283 S N 0.345 116.001 115.700 -0.073 0.000 2.524 283 S HA 0.071 4.539 4.470 -0.003 0.000 0.222 283 S C 1.385 175.975 174.600 -0.017 0.000 1.040 283 S CA 0.324 58.505 58.200 -0.033 0.000 0.915 283 S CB 0.144 63.337 63.200 -0.012 0.000 0.831 283 S HN 0.673 nan 8.310 nan 0.000 0.492 284 D N 2.355 122.697 120.400 -0.097 0.000 2.123 284 D HA -0.070 4.568 4.640 -0.003 0.000 0.196 284 D C 2.064 178.351 176.300 -0.022 0.000 0.992 284 D CA 1.405 55.333 54.000 -0.121 0.000 0.833 284 D CB -0.749 39.736 40.800 -0.525 0.000 0.954 284 D HN 0.470 nan 8.370 nan 0.000 0.455 285 G N 0.149 108.875 108.800 -0.124 0.000 2.422 285 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.218 285 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.218 285 G C 0.971 176.010 174.900 0.232 0.000 1.140 285 G CA 1.075 46.206 45.100 0.051 0.000 0.775 285 G HN 0.405 nan 8.290 nan 0.000 0.545 286 S N -1.107 114.684 115.700 0.152 0.000 2.617 286 S HA 0.402 4.870 4.470 -0.003 0.000 0.237 286 S C 0.576 175.334 174.600 0.264 0.000 1.142 286 S CA -0.301 58.007 58.200 0.179 0.000 1.167 286 S CB 1.072 64.057 63.200 -0.359 0.000 1.068 286 S HN 0.356 nan 8.310 nan 0.000 0.470 287 E N 1.331 121.732 120.200 0.335 0.000 2.190 287 E HA 0.207 4.555 4.350 -0.003 0.000 0.191 287 E C 1.691 178.497 176.600 0.344 0.000 0.978 287 E CA 0.744 57.306 56.400 0.270 0.000 0.839 287 E CB 0.043 29.871 29.700 0.213 0.000 0.787 287 E HN 0.752 nan 8.360 nan 0.000 0.473 288 A N -0.323 122.714 122.820 0.361 0.000 2.275 288 A HA 0.096 4.414 4.320 -0.003 0.000 0.212 288 A C 1.241 178.800 177.584 -0.041 0.000 1.201 288 A CA -0.236 51.886 52.037 0.143 0.000 0.843 288 A CB -0.321 18.657 19.000 -0.037 0.000 0.873 288 A HN 0.183 nan 8.150 nan 0.000 0.492 289 F N 1.067 120.992 119.950 -0.042 0.000 2.095 289 F HA -0.061 4.463 4.527 -0.004 0.000 0.298 289 F C -0.284 175.449 175.800 -0.112 0.000 1.104 289 F CA 1.961 59.912 58.000 -0.081 0.000 1.232 289 F CB -1.369 37.633 39.000 0.003 0.000 0.987 289 F HN 0.191 nan 8.300 nan 0.000 0.475 290 P HA -0.236 nan 4.420 nan 0.000 0.216 290 P C 1.631 178.855 177.300 -0.125 0.000 1.150 290 P CA 1.525 64.645 63.100 0.033 0.000 0.843 290 P CB -0.217 31.564 31.700 0.135 0.000 0.787 291 F N -0.436 119.194 119.950 -0.533 0.000 2.094 291 F HA -0.037 4.488 4.527 -0.003 0.000 0.291 291 F C 2.147 177.665 175.800 -0.470 0.000 1.109 291 F CA 1.127 58.730 58.000 -0.661 0.000 1.221 291 F CB -0.911 37.306 39.000 -1.305 0.000 1.014 291 F HN -0.307 nan 8.300 nan 0.000 0.473 292 L N 0.110 121.115 121.223 -0.365 0.000 1.990 292 L HA -0.283 4.054 4.340 -0.003 0.000 0.213 292 L C 2.776 179.374 176.870 -0.454 0.000 1.072 292 L CA 1.450 56.011 54.840 -0.465 0.000 0.755 292 L CB -0.701 40.965 42.059 -0.655 0.000 0.889 292 L HN 0.077 nan 8.230 nan 0.000 0.432 293 R N 0.252 120.529 120.500 -0.372 0.000 2.081 293 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 293 R C 1.945 178.092 176.300 -0.254 0.000 1.131 293 R CA 1.798 57.743 56.100 -0.258 0.000 0.960 293 R CB -0.745 29.480 30.300 -0.125 0.000 0.856 293 R HN 0.454 nan 8.270 nan 0.000 0.436 294 N N -0.707 117.809 118.700 -0.307 0.000 2.148 294 N HA -0.095 4.643 4.740 -0.003 0.000 0.186 294 N C 1.762 177.029 175.510 -0.403 0.000 1.031 294 N CA 1.306 54.166 53.050 -0.318 0.000 0.848 294 N CB -0.203 38.096 38.487 -0.314 0.000 1.005 294 N HN -0.055 nan 8.380 nan 0.000 0.427 295 V N 0.126 119.668 119.914 -0.620 0.000 2.500 295 V HA 0.105 4.223 4.120 -0.003 0.000 0.243 295 V C 0.696 176.510 176.094 -0.467 0.000 1.039 295 V CA 0.974 62.869 62.300 -0.675 0.000 1.053 295 V CB -0.205 30.872 31.823 -1.243 0.000 0.695 295 V HN 0.191 nan 8.190 nan 0.000 0.463 296 L N 1.752 122.702 121.223 -0.454 0.000 2.679 296 L HA 0.295 4.632 4.340 -0.003 0.000 0.238 296 L C -1.536 175.208 176.870 -0.211 0.000 1.330 296 L CA -1.079 53.611 54.840 -0.251 0.000 0.935 296 L CB 1.109 43.003 42.059 -0.274 0.000 1.243 296 L HN 0.145 nan 8.230 nan 0.000 0.484 297 P HA -0.141 nan 4.420 nan 0.000 0.216 297 P C 0.984 178.223 177.300 -0.102 0.000 1.150 297 P CA 0.964 63.976 63.100 -0.146 0.000 0.837 297 P CB 0.236 31.869 31.700 -0.112 0.000 0.786 298 G N -0.272 108.513 108.800 -0.026 0.000 3.161 298 G HA2 0.313 4.270 3.960 -0.003 0.000 0.293 298 G HA3 0.313 4.270 3.960 -0.003 0.000 0.293 298 G C 0.364 175.257 174.900 -0.012 0.000 0.893 298 G CA -0.057 45.053 45.100 0.017 0.000 1.756 298 G HN 0.148 nan 8.290 nan 0.000 0.549 299 I N -0.058 120.435 120.570 -0.129 0.000 4.922 299 I HA 0.379 4.547 4.170 -0.003 0.000 0.331 299 I C 1.466 177.503 176.117 -0.133 0.000 1.260 299 I CA 1.273 62.429 61.300 -0.241 0.000 1.366 299 I CB 0.200 37.968 38.000 -0.385 0.000 1.386 299 I HN 0.657 nan 8.210 nan 0.000 0.483 300 G N 0.395 109.143 108.800 -0.086 0.000 2.562 300 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.250 300 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.250 300 G C -0.011 174.945 174.900 0.094 0.000 1.269 300 G CA -0.229 44.875 45.100 0.007 0.000 0.919 300 G HN 0.429 nan 8.290 nan 0.000 0.574 301 C N -0.699 118.691 119.300 0.150 0.000 2.362 301 C HA 0.626 5.084 4.460 -0.003 0.000 0.363 301 C C 1.505 176.544 174.990 0.082 0.000 1.220 301 C CA 0.074 59.220 59.018 0.213 0.000 2.379 301 C CB 0.972 28.803 27.740 0.152 0.000 2.351 301 C HN 1.089 nan 8.230 nan 0.000 0.582 302 C N 2.362 121.588 119.300 -0.124 0.000 2.627 302 C HA 0.299 4.756 4.460 -0.003 0.000 0.404 302 C C 1.374 176.280 174.990 -0.140 0.000 1.340 302 C CA -0.148 58.541 59.018 -0.549 0.000 1.758 302 C CB -1.757 25.681 27.740 -0.503 0.000 2.501 302 C HN 0.871 nan 8.230 nan 0.000 0.588 303 L N 4.981 126.134 121.223 -0.117 0.000 2.202 303 L HA 0.252 4.590 4.340 -0.003 0.000 0.205 303 L C 0.373 177.393 176.870 0.251 0.000 1.083 303 L CA 0.588 55.487 54.840 0.099 0.000 0.790 303 L CB -0.457 41.718 42.059 0.194 0.000 0.942 303 L HN 0.903 nan 8.230 nan 0.000 0.452 304 Y N -2.836 117.452 120.300 -0.021 0.000 2.818 304 Y HA 0.717 5.265 4.550 -0.004 0.000 0.341 304 Y C -0.481 175.269 175.900 -0.250 0.000 1.283 304 Y CA -0.910 57.163 58.100 -0.046 0.000 1.075 304 Y CB 0.719 39.120 38.460 -0.097 0.000 1.370 304 Y HN -0.187 nan 8.280 nan 0.000 0.448 305 G N -0.136 108.389 108.800 -0.458 0.000 2.554 305 G HA2 0.797 4.755 3.960 -0.003 0.000 0.306 305 G HA3 0.797 4.755 3.960 -0.003 0.000 0.306 305 G C -2.123 172.627 174.900 -0.251 0.000 1.320 305 G CA -0.434 44.114 45.100 -0.920 0.000 0.800 305 G HN 1.503 nan 8.290 nan 0.000 0.481 306 A N -1.507 121.315 122.820 0.002 0.000 2.594 306 A HA 0.979 5.297 4.320 -0.003 0.000 0.291 306 A C -0.494 177.175 177.584 0.142 0.000 1.105 306 A CA 0.090 52.283 52.037 0.261 0.000 0.694 306 A CB 1.358 20.677 19.000 0.531 0.000 1.291 306 A HN 2.344 nan 8.150 nan 0.000 0.410 307 A N -0.098 122.831 122.820 0.182 0.000 2.260 307 A HA 0.647 4.965 4.320 -0.003 0.000 0.314 307 A C -0.198 177.446 177.584 0.100 0.000 1.257 307 A CA -0.216 51.879 52.037 0.096 0.000 0.871 307 A CB 0.030 19.105 19.000 0.125 0.000 1.166 307 A HN 2.000 nan 8.150 nan 0.000 0.522 308 C N 1.889 121.119 119.300 -0.117 0.000 3.108 308 C HA 0.972 5.430 4.460 -0.003 0.000 0.321 308 C C 0.048 174.975 174.990 -0.105 0.000 1.357 308 C CA 0.317 59.272 59.018 -0.106 0.000 1.562 308 C CB 1.696 29.177 27.740 -0.432 0.000 2.003 308 C HN 1.131 nan 8.230 nan 0.000 0.460 309 T N 0.282 114.805 114.554 -0.052 0.000 2.893 309 T HA 0.514 4.862 4.350 -0.003 0.000 0.293 309 T C -1.136 173.592 174.700 0.047 0.000 1.027 309 T CA -0.351 61.696 62.100 -0.089 0.000 0.988 309 T CB 0.804 69.587 68.868 -0.142 0.000 1.043 309 T HN 0.691 nan 8.240 nan 0.000 0.461 310 Y N 0.590 120.808 120.300 -0.137 0.000 2.320 310 Y HA 0.341 4.888 4.550 -0.004 0.000 0.324 310 Y C 0.416 176.216 175.900 -0.166 0.000 1.190 310 Y CA -1.099 56.934 58.100 -0.112 0.000 1.215 310 Y CB 1.420 39.836 38.460 -0.074 0.000 1.221 310 Y HN 0.638 nan 8.280 nan 0.000 0.486 311 D N 2.928 123.333 120.400 0.007 0.000 2.557 311 D HA 0.080 4.718 4.640 -0.003 0.000 0.236 311 D C -0.964 175.316 176.300 -0.033 0.000 1.154 311 D CA -0.282 53.673 54.000 -0.076 0.000 0.985 311 D CB -0.404 40.337 40.800 -0.098 0.000 1.010 311 D HN 0.382 nan 8.370 nan 0.000 0.516 312 N N 1.104 119.795 118.700 -0.016 0.000 2.401 312 N HA 0.062 4.800 4.740 -0.003 0.000 0.255 312 N C 0.027 175.529 175.510 -0.013 0.000 1.110 312 N CA -0.105 52.951 53.050 0.009 0.000 0.949 312 N CB 1.008 39.508 38.487 0.023 0.000 1.110 312 N HN 0.252 nan 8.380 nan 0.000 0.490 313 S N 2.885 118.597 115.700 0.019 0.000 2.600 313 S HA 0.313 4.781 4.470 -0.003 0.000 0.265 313 S C -1.314 173.251 174.600 -0.058 0.000 1.325 313 S CA -0.895 57.290 58.200 -0.025 0.000 1.002 313 S CB 1.342 64.606 63.200 0.108 0.000 0.921 313 S HN 0.328 nan 8.310 nan 0.000 0.554 314 P HA -0.081 nan 4.420 nan 0.000 0.217 314 P C 0.570 177.880 177.300 0.016 0.000 1.150 314 P CA 1.392 64.407 63.100 -0.141 0.000 0.832 314 P CB -0.265 31.252 31.700 -0.305 0.000 0.787 315 D N -0.835 119.645 120.400 0.133 0.000 2.342 315 D HA -0.027 4.611 4.640 -0.003 0.000 0.221 315 D C 0.328 176.735 176.300 0.179 0.000 1.101 315 D CA -0.337 53.777 54.000 0.189 0.000 0.837 315 D CB -0.845 40.121 40.800 0.277 0.000 0.938 315 D HN 0.137 nan 8.370 nan 0.000 0.508 316 E N -0.249 120.053 120.200 0.170 0.000 2.722 316 E HA -0.163 4.185 4.350 -0.003 0.000 0.265 316 E C -0.757 176.035 176.600 0.321 0.000 1.081 316 E CA 0.825 57.349 56.400 0.206 0.000 0.781 316 E CB -0.689 29.106 29.700 0.157 0.000 1.372 316 E HN 0.449 nan 8.360 nan 0.000 0.423 317 D N -0.938 119.656 120.400 0.323 0.000 2.392 317 D HA 0.362 5.000 4.640 -0.003 0.000 0.246 317 D C 0.447 177.018 176.300 0.452 0.000 1.013 317 D CA -0.539 53.688 54.000 0.378 0.000 0.993 317 D CB 0.581 41.554 40.800 0.288 0.000 1.219 317 D HN -0.059 nan 8.370 nan 0.000 0.538 318 F N 0.183 120.350 119.950 0.360 0.000 2.496 318 F HA 0.239 4.765 4.527 -0.002 0.000 0.344 318 F C 0.994 176.910 175.800 0.195 0.000 1.155 318 F CA -0.434 57.617 58.000 0.085 0.000 1.302 318 F CB 0.604 39.400 39.000 -0.340 0.000 1.159 318 F HN -0.072 nan 8.300 nan 0.000 0.595 319 I N 4.076 124.812 120.570 0.276 0.000 2.371 319 I HA 0.267 4.435 4.170 -0.003 0.000 0.282 319 I C -0.661 175.503 176.117 0.077 0.000 1.031 319 I CA -0.146 61.278 61.300 0.207 0.000 1.180 319 I CB 0.859 38.974 38.000 0.193 0.000 1.336 319 I HN 0.403 nan 8.210 nan 0.000 0.467 320 I N 5.340 125.959 120.570 0.081 0.000 2.555 320 I HA 0.387 4.555 4.170 -0.003 0.000 0.275 320 I C -0.946 175.179 176.117 0.013 0.000 1.082 320 I CA -0.151 61.137 61.300 -0.020 0.000 1.167 320 I CB 0.758 38.695 38.000 -0.105 0.000 1.312 320 I HN 0.416 nan 8.210 nan 0.000 0.493 321 D N 2.690 123.079 120.400 -0.018 0.000 2.753 321 D HA 0.269 4.907 4.640 -0.003 0.000 0.224 321 D C -0.464 175.802 176.300 -0.057 0.000 1.213 321 D CA -0.253 53.739 54.000 -0.013 0.000 0.833 321 D CB 2.486 43.302 40.800 0.028 0.000 1.607 321 D HN 0.081 nan 8.370 nan 0.000 0.463 322 T N 2.165 116.692 114.554 -0.045 0.000 2.902 322 T HA 0.132 4.480 4.350 -0.003 0.000 0.301 322 T C 0.547 175.261 174.700 0.024 0.000 1.012 322 T CA -0.030 62.058 62.100 -0.020 0.000 1.151 322 T CB -0.010 68.907 68.868 0.081 0.000 0.946 322 T HN 0.265 nan 8.240 nan 0.000 0.542 323 L N 7.515 128.767 121.223 0.048 0.000 2.578 323 L HA 0.074 4.412 4.340 -0.003 0.000 0.279 323 L C -1.231 175.667 176.870 0.047 0.000 1.227 323 L CA -1.082 53.803 54.840 0.076 0.000 0.900 323 L CB 0.757 42.899 42.059 0.138 0.000 1.144 323 L HN 0.549 nan 8.230 nan 0.000 0.496 324 P HA -0.197 nan 4.420 nan 0.000 0.219 324 P C 0.772 178.013 177.300 -0.099 0.000 1.158 324 P CA 1.809 64.898 63.100 -0.018 0.000 0.895 324 P CB 0.124 31.823 31.700 -0.002 0.000 0.792 325 G N -3.364 105.295 108.800 -0.235 0.000 3.575 325 G HA2 0.055 4.013 3.960 -0.003 0.000 0.273 325 G HA3 0.055 4.013 3.960 -0.003 0.000 0.273 325 G C -0.192 174.223 174.900 -0.808 0.000 1.053 325 G CA 0.024 44.827 45.100 -0.496 0.000 0.803 325 G HN 0.314 nan 8.290 nan 0.000 0.528 326 H N 0.611 119.631 119.070 -0.082 0.000 3.021 326 H HA 0.142 4.697 4.556 -0.001 0.000 0.293 326 H C -0.418 174.938 175.328 0.047 0.000 1.244 326 H CA -0.716 55.285 56.048 -0.079 0.000 1.596 326 H CB 1.421 31.003 29.762 -0.301 0.000 1.720 326 H HN 0.019 nan 8.280 nan 0.000 0.537 327 D N 0.843 121.330 120.400 0.146 0.000 2.228 327 D HA -0.189 4.449 4.640 -0.003 0.000 0.203 327 D C 1.963 178.443 176.300 0.301 0.000 0.988 327 D CA 0.744 54.861 54.000 0.196 0.000 0.864 327 D CB 0.337 41.208 40.800 0.120 0.000 0.928 327 D HN 0.452 nan 8.370 nan 0.000 0.469 328 N N -0.199 118.659 118.700 0.264 0.000 2.036 328 N HA -0.145 4.593 4.740 -0.003 0.000 0.199 328 N C 0.496 176.254 175.510 0.412 0.000 1.036 328 N CA 1.287 54.506 53.050 0.282 0.000 0.870 328 N CB -0.091 38.583 38.487 0.313 0.000 1.055 328 N HN 0.240 nan 8.380 nan 0.000 0.436 329 T N 1.090 115.887 114.554 0.405 0.000 2.841 329 T HA 0.425 4.773 4.350 -0.003 0.000 0.283 329 T C -0.898 173.867 174.700 0.108 0.000 1.000 329 T CA -0.831 61.461 62.100 0.320 0.000 0.977 329 T CB 0.842 69.874 68.868 0.273 0.000 0.979 329 T HN 0.046 nan 8.240 nan 0.000 0.446 330 L N 7.199 128.322 121.223 -0.167 0.000 2.317 330 L HA 0.684 5.022 4.340 -0.003 0.000 0.281 330 L C -1.346 175.389 176.870 -0.225 0.000 1.024 330 L CA -0.911 53.636 54.840 -0.489 0.000 0.810 330 L CB 1.407 42.664 42.059 -1.338 0.000 1.240 330 L HN 0.704 nan 8.230 nan 0.000 0.427 331 L N 4.546 125.674 121.223 -0.160 0.000 2.362 331 L HA 0.648 4.986 4.340 -0.003 0.000 0.271 331 L C -1.250 175.564 176.870 -0.093 0.000 1.002 331 L CA -0.761 54.028 54.840 -0.084 0.000 0.818 331 L CB 1.594 43.643 42.059 -0.017 0.000 1.298 331 L HN 0.596 nan 8.230 nan 0.000 0.420 332 I N 3.271 123.788 120.570 -0.088 0.000 2.439 332 I HA 0.460 4.628 4.170 -0.003 0.000 0.285 332 I C 0.495 176.556 176.117 -0.094 0.000 1.021 332 I CA 0.021 61.253 61.300 -0.114 0.000 1.091 332 I CB 2.081 39.983 38.000 -0.163 0.000 1.242 332 I HN 0.899 nan 8.210 nan 0.000 0.439 333 T N 2.263 116.772 114.554 -0.075 0.000 3.151 333 T HA 0.102 4.450 4.350 -0.003 0.000 0.257 333 T C 1.694 176.365 174.700 -0.047 0.000 0.872 333 T CA 0.793 62.860 62.100 -0.055 0.000 0.873 333 T CB 0.022 68.884 68.868 -0.010 0.000 1.272 333 T HN 0.702 nan 8.240 nan 0.000 0.543 334 G N 2.654 111.462 108.800 0.014 0.000 2.485 334 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.221 334 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.221 334 G C 0.541 175.503 174.900 0.104 0.000 1.115 334 G CA 0.993 46.163 45.100 0.117 0.000 0.751 334 G HN 0.637 nan 8.290 nan 0.000 0.567 335 L N 1.233 122.391 121.223 -0.108 0.000 2.841 335 L HA 0.183 4.521 4.340 -0.003 0.000 0.282 335 L C -0.050 176.742 176.870 -0.130 0.000 1.130 335 L CA -0.007 54.657 54.840 -0.293 0.000 0.996 335 L CB -0.648 41.027 42.059 -0.641 0.000 1.364 335 L HN -0.179 nan 8.230 nan 0.000 0.466 336 S N 3.019 118.686 115.700 -0.055 0.000 2.665 336 S HA 0.571 5.039 4.470 -0.003 0.000 0.230 336 S C 1.359 175.847 174.600 -0.186 0.000 1.326 336 S CA -0.065 58.100 58.200 -0.058 0.000 1.055 336 S CB 0.786 64.053 63.200 0.112 0.000 1.178 336 S HN 1.213 nan 8.310 nan 0.000 0.489 337 G N 2.554 111.025 108.800 -0.549 0.000 2.328 337 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.256 337 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.256 337 G C 0.340 175.159 174.900 -0.135 0.000 1.014 337 G CA 0.483 45.065 45.100 -0.862 0.000 0.620 337 G HN 0.850 nan 8.290 nan 0.000 0.530 338 H N -0.020 119.034 119.070 -0.027 0.000 2.502 338 H HA 0.611 5.165 4.556 -0.003 0.000 0.268 338 H C 1.279 176.841 175.328 0.390 0.000 1.177 338 H CA 0.185 56.337 56.048 0.174 0.000 0.961 338 H CB -0.051 29.822 29.762 0.186 0.000 1.737 338 H HN 0.396 nan 8.280 nan 0.000 0.569 339 G N -0.078 108.771 108.800 0.080 0.000 2.762 339 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.209 339 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.209 339 G C 0.989 175.975 174.900 0.143 0.000 1.134 339 G CA -0.210 44.838 45.100 -0.086 0.000 0.781 339 G HN 0.369 nan 8.290 nan 0.000 0.528 340 F N 2.692 122.726 119.950 0.140 0.000 2.163 340 F HA 0.036 4.560 4.527 -0.004 0.000 0.297 340 F C 2.774 178.753 175.800 0.298 0.000 1.094 340 F CA 1.664 59.785 58.000 0.203 0.000 1.290 340 F CB 0.181 39.269 39.000 0.146 0.000 1.017 340 F HN 0.152 nan 8.300 nan 0.000 0.483 341 K N -0.898 119.728 120.400 0.377 0.000 2.360 341 K HA -0.198 4.120 4.320 -0.003 0.000 0.201 341 K C 1.340 178.012 176.600 0.120 0.000 1.046 341 K CA 1.751 58.145 56.287 0.178 0.000 0.940 341 K CB -0.901 31.592 32.500 -0.011 0.000 0.748 341 K HN 0.318 nan 8.250 nan 0.000 0.465 342 F N 0.989 121.037 119.950 0.163 0.000 2.776 342 F HA 0.305 4.830 4.527 -0.004 0.000 0.300 342 F C 2.439 178.211 175.800 -0.046 0.000 1.116 342 F CA 0.069 58.096 58.000 0.044 0.000 1.375 342 F CB 0.112 39.087 39.000 -0.042 0.000 1.109 342 F HN 0.058 nan 8.300 nan 0.000 0.585 343 A N 0.541 123.426 122.820 0.108 0.000 1.903 343 A HA -0.289 4.029 4.320 -0.003 0.000 0.219 343 A C 2.436 179.945 177.584 -0.126 0.000 1.191 343 A CA 2.566 54.577 52.037 -0.043 0.000 0.638 343 A CB -1.218 17.687 19.000 -0.159 0.000 0.823 343 A HN 0.412 nan 8.150 nan 0.000 0.451 344 S N -0.632 114.933 115.700 -0.225 0.000 2.348 344 S HA -0.155 4.313 4.470 -0.003 0.000 0.221 344 S C 1.854 176.252 174.600 -0.336 0.000 1.033 344 S CA 1.430 59.400 58.200 -0.384 0.000 1.010 344 S CB -1.191 61.390 63.200 -1.032 0.000 0.891 344 S HN 0.630 nan 8.310 nan 0.000 0.442 345 V N 1.812 121.579 119.914 -0.244 0.000 2.515 345 V HA -0.009 4.109 4.120 -0.003 0.000 0.250 345 V C 2.304 178.320 176.094 -0.129 0.000 1.058 345 V CA 1.517 63.721 62.300 -0.160 0.000 1.064 345 V CB -0.650 31.139 31.823 -0.057 0.000 0.675 345 V HN 0.577 nan 8.190 nan 0.000 0.461 346 L N 0.107 121.259 121.223 -0.119 0.000 2.093 346 L HA -0.020 4.318 4.340 -0.003 0.000 0.208 346 L C 2.640 179.416 176.870 -0.156 0.000 1.085 346 L CA 1.538 56.296 54.840 -0.136 0.000 0.755 346 L CB -1.191 40.770 42.059 -0.164 0.000 0.904 346 L HN 0.479 nan 8.230 nan 0.000 0.435 347 G N -0.393 108.284 108.800 -0.205 0.000 2.440 347 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.218 347 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.218 347 G C 1.466 176.257 174.900 -0.182 0.000 1.154 347 G CA 0.853 45.843 45.100 -0.183 0.000 0.767 347 G HN 0.442 nan 8.290 nan 0.000 0.552 348 E N 0.429 120.412 120.200 -0.360 0.000 2.072 348 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 348 E C 2.517 179.034 176.600 -0.138 0.000 0.985 348 E CA 1.300 57.480 56.400 -0.368 0.000 0.801 348 E CB -0.226 29.185 29.700 -0.482 0.000 0.750 348 E HN 0.551 nan 8.360 nan 0.000 0.452 349 I N -0.777 119.754 120.570 -0.066 0.000 2.394 349 I HA -0.046 4.122 4.170 -0.003 0.000 0.251 349 I C 2.234 178.378 176.117 0.045 0.000 1.136 349 I CA 1.539 62.852 61.300 0.021 0.000 1.425 349 I CB -0.377 37.674 38.000 0.084 0.000 1.079 349 I HN 0.038 nan 8.210 nan 0.000 0.425 350 A N 1.205 124.026 122.820 0.002 0.000 1.897 350 A HA 0.174 4.492 4.320 -0.003 0.000 0.215 350 A C 2.538 180.189 177.584 0.113 0.000 1.181 350 A CA 1.562 53.628 52.037 0.049 0.000 0.620 350 A CB -1.222 17.764 19.000 -0.022 0.000 0.821 350 A HN 0.584 nan 8.150 nan 0.000 0.443 351 A N -0.154 122.686 122.820 0.034 0.000 2.015 351 A HA -0.120 4.198 4.320 -0.003 0.000 0.219 351 A C 1.683 179.280 177.584 0.021 0.000 1.163 351 A CA 1.888 53.939 52.037 0.024 0.000 0.646 351 A CB -0.473 18.528 19.000 0.001 0.000 0.806 351 A HN 0.450 nan 8.150 nan 0.000 0.448 352 D N -1.120 119.295 120.400 0.025 0.000 2.103 352 D HA -0.076 4.561 4.640 -0.003 0.000 0.199 352 D C 1.556 177.890 176.300 0.057 0.000 0.978 352 D CA 1.087 55.098 54.000 0.019 0.000 0.829 352 D CB -0.456 40.348 40.800 0.006 0.000 0.981 352 D HN 0.435 nan 8.370 nan 0.000 0.464 353 F N 1.740 121.676 119.950 -0.023 0.000 2.120 353 F HA -0.249 4.275 4.527 -0.005 0.000 0.300 353 F C 2.089 177.887 175.800 -0.004 0.000 1.095 353 F CA 1.771 59.766 58.000 -0.008 0.000 1.249 353 F CB -0.259 38.741 39.000 -0.001 0.000 0.995 353 F HN -0.045 nan 8.300 nan 0.000 0.480 354 A N 0.047 122.883 122.820 0.027 0.000 2.019 354 A HA -0.201 4.116 4.320 -0.003 0.000 0.219 354 A C 1.784 179.294 177.584 -0.124 0.000 1.164 354 A CA 1.531 53.534 52.037 -0.058 0.000 0.644 354 A CB -0.831 18.200 19.000 0.053 0.000 0.805 354 A HN 0.722 nan 8.150 nan 0.000 0.449 355 Q N -1.823 117.917 119.800 -0.100 0.000 2.206 355 Q HA 0.294 4.632 4.340 -0.003 0.000 0.265 355 Q C -0.660 175.277 176.000 -0.105 0.000 0.866 355 Q CA 0.163 55.913 55.803 -0.088 0.000 1.073 355 Q CB 0.149 28.855 28.738 -0.053 0.000 1.165 355 Q HN 0.312 nan 8.270 nan 0.000 0.465 356 D N 0.317 120.616 120.400 -0.168 0.000 3.006 356 D HA -0.184 4.454 4.640 -0.003 0.000 0.208 356 D C -0.499 175.748 176.300 -0.089 0.000 1.116 356 D CA 1.303 55.211 54.000 -0.153 0.000 0.998 356 D CB -0.607 40.122 40.800 -0.118 0.000 1.124 356 D HN 0.477 nan 8.370 nan 0.000 0.413 357 K N 0.527 120.887 120.400 -0.067 0.000 2.276 357 K HA 0.239 4.557 4.320 -0.003 0.000 0.259 357 K C 1.313 177.902 176.600 -0.019 0.000 1.001 357 K CA 0.164 56.426 56.287 -0.042 0.000 0.927 357 K CB 1.235 33.711 32.500 -0.041 0.000 0.969 357 K HN 0.022 nan 8.250 nan 0.000 0.490 358 K N 0.013 120.402 120.400 -0.019 0.000 3.908 358 K HA 0.053 4.370 4.320 -0.003 0.000 0.232 358 K C 1.932 178.522 176.600 -0.018 0.000 1.059 358 K CA 0.234 56.521 56.287 0.001 0.000 1.818 358 K CB -0.052 32.446 32.500 -0.003 0.000 2.817 358 K HN 0.624 nan 8.250 nan 0.000 0.754 359 S N 0.860 116.533 115.700 -0.045 0.000 2.388 359 S HA -0.169 4.299 4.470 -0.003 0.000 0.223 359 S C 1.607 176.103 174.600 -0.173 0.000 1.034 359 S CA 1.329 59.506 58.200 -0.039 0.000 0.963 359 S CB -0.387 62.797 63.200 -0.028 0.000 0.827 359 S HN 0.511 nan 8.310 nan 0.000 0.481 360 D N 1.696 121.882 120.400 -0.358 0.000 7.136 360 D HA -0.244 4.394 4.640 -0.003 0.000 0.223 360 D C 0.381 176.335 176.300 -0.578 0.000 1.984 360 D CA 1.899 55.536 54.000 -0.605 0.000 0.688 360 D CB -0.478 39.739 40.800 -0.972 0.000 0.682 360 D HN 0.516 nan 8.370 nan 0.000 0.940 361 F N 0.618 120.585 119.950 0.029 0.000 2.390 361 F HA 0.270 4.795 4.527 -0.004 0.000 0.314 361 F C 1.040 176.872 175.800 0.052 0.000 1.012 361 F CA -0.566 57.463 58.000 0.048 0.000 1.122 361 F CB -0.045 38.990 39.000 0.058 0.000 1.829 361 F HN -0.166 nan 8.300 nan 0.000 0.557 362 D N 0.646 121.229 120.400 0.305 0.000 2.425 362 D HA 0.198 4.835 4.640 -0.003 0.000 0.240 362 D C -0.526 175.889 176.300 0.192 0.000 1.080 362 D CA -0.357 53.754 54.000 0.184 0.000 0.836 362 D CB 1.718 42.578 40.800 0.100 0.000 1.125 362 D HN 0.231 nan 8.370 nan 0.000 0.525 363 L N 3.254 124.599 121.223 0.203 0.000 2.728 363 L HA 0.094 4.432 4.340 -0.003 0.000 0.235 363 L C 1.937 178.895 176.870 0.146 0.000 1.197 363 L CA 0.070 55.098 54.840 0.314 0.000 0.992 363 L CB -1.273 40.959 42.059 0.288 0.000 1.263 363 L HN 0.459 nan 8.230 nan 0.000 0.484 364 T N 0.769 115.326 114.554 0.005 0.000 2.720 364 T HA -0.090 4.258 4.350 -0.003 0.000 0.268 364 T C -0.338 174.236 174.700 -0.209 0.000 1.037 364 T CA 1.220 63.275 62.100 -0.075 0.000 1.144 364 T CB -1.065 67.763 68.868 -0.067 0.000 0.864 364 T HN 0.300 nan 8.240 nan 0.000 0.444 365 P HA 0.014 nan 4.420 nan 0.000 0.234 365 P C 0.147 177.003 177.300 -0.740 0.000 1.167 365 P CA 0.785 63.500 63.100 -0.643 0.000 0.763 365 P CB -0.395 30.764 31.700 -0.902 0.000 0.835 366 F N -0.463 119.413 119.950 -0.122 0.000 2.750 366 F HA 0.341 4.867 4.527 -0.003 0.000 0.297 366 F C 1.300 177.061 175.800 -0.064 0.000 1.138 366 F CA -0.948 57.005 58.000 -0.080 0.000 1.346 366 F CB -0.455 38.512 39.000 -0.055 0.000 0.965 366 F HN -0.330 nan 8.300 nan 0.000 0.514 367 R N 0.524 121.010 120.500 -0.023 0.000 2.756 367 R HA 0.043 4.380 4.340 -0.003 0.000 0.264 367 R C 1.227 177.480 176.300 -0.079 0.000 1.026 367 R CA -0.134 55.932 56.100 -0.056 0.000 1.121 367 R CB 0.357 30.582 30.300 -0.124 0.000 0.999 367 R HN 0.207 nan 8.270 nan 0.000 0.449 368 L N 1.677 122.881 121.223 -0.032 0.000 2.509 368 L HA 0.041 4.379 4.340 -0.003 0.000 0.222 368 L C 1.360 178.192 176.870 -0.064 0.000 1.123 368 L CA 1.363 56.211 54.840 0.012 0.000 0.856 368 L CB 0.116 42.220 42.059 0.074 0.000 0.985 368 L HN 0.628 nan 8.230 nan 0.000 0.456 369 S N -0.612 115.019 115.700 -0.116 0.000 2.423 369 S HA -0.101 4.367 4.470 -0.003 0.000 0.231 369 S C 1.878 176.338 174.600 -0.233 0.000 1.014 369 S CA 0.517 58.647 58.200 -0.118 0.000 0.965 369 S CB -0.331 62.817 63.200 -0.088 0.000 0.785 369 S HN 0.452 nan 8.310 nan 0.000 0.495 370 R N 0.680 120.900 120.500 -0.466 0.000 2.198 370 R HA -0.155 4.183 4.340 -0.003 0.000 0.258 370 R C -0.201 175.746 176.300 -0.587 0.000 1.173 370 R CA 1.180 56.883 56.100 -0.662 0.000 0.991 370 R CB -0.548 29.091 30.300 -1.101 0.000 0.879 370 R HN 0.453 nan 8.270 nan 0.000 0.460 371 F N 2.625 122.582 119.950 0.013 0.000 2.344 371 F HA 0.186 4.711 4.527 -0.004 0.000 0.344 371 F C 0.626 176.434 175.800 0.014 0.000 1.140 371 F CA -1.289 56.720 58.000 0.016 0.000 1.256 371 F CB -0.262 38.752 39.000 0.023 0.000 1.573 371 F HN -0.051 nan 8.300 nan 0.000 0.547 372 Q N 0.000 119.848 119.800 0.080 0.000 2.315 372 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 372 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 372 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 372 Q HN 0.000 nan 8.270 nan 0.000 0.481