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 2hfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKPVKSKTT GKNIGYGKVI LFGEHFVVHG AEAIVAGISE YTECRLEINP DATA SEQUENCE GVPGLQVDDQ RPAIPGYIAQ KRDEQIKAHQ LVLDHLKVDL SGDGLKMFIG DATA SEQUENCE GPLVPSSGIG ASASDVVAFS RALSELYQLN LTDEEVNLSA FVGEGGYHGT DATA SEQUENCE PSGADNTAAT YGGLILYRRQ NGKSVFKPIA FQQRLYLVVV GTGINASTAK DATA SEQUENCE VVNDVHKMKQ QQPVQFKRLY DNYTHIVSQA REALQKGDLQ RLGQLMNANH DATA SEQUENCE DLCRQIDVSC RELESIVQTC RTYGALGAKL SGTGRGGIAV ALAASSDQRD DATA SEQUENCE AIVKGLKAKC PEAKFIWRYT VQPSAA 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 S N 3.752 119.433 115.700 -0.030 0.000 2.531 2 S HA 0.500 5.731 4.470 1.267 0.000 0.279 2 S C -0.406 174.316 174.600 0.204 0.000 1.305 2 S CA -0.547 57.678 58.200 0.042 0.000 1.058 2 S CB 0.420 63.580 63.200 -0.067 0.000 0.899 2 S HN 0.457 nan 8.310 nan 0.000 0.493 3 K N 2.806 123.352 120.400 0.243 0.000 2.156 3 K HA 0.437 5.518 4.320 1.267 0.000 0.254 3 K C -2.800 173.863 176.600 0.105 0.000 0.950 3 K CA -2.289 54.130 56.287 0.219 0.000 0.849 3 K CB 1.024 33.575 32.500 0.084 0.000 1.100 3 K HN 0.265 nan 8.250 nan 0.000 0.434 4 P HA 0.025 nan 4.420 nan 0.000 0.276 4 P C 0.196 177.323 177.300 -0.288 0.000 1.235 4 P CA -0.243 62.474 63.100 -0.638 0.000 0.772 4 P CB 0.878 32.217 31.700 -0.602 0.000 0.871 5 V N 2.887 122.647 119.914 -0.256 0.000 2.672 5 V HA 0.032 4.912 4.120 1.267 0.000 0.242 5 V C 0.952 176.971 176.094 -0.125 0.000 1.059 5 V CA 1.363 63.584 62.300 -0.132 0.000 1.081 5 V CB -0.525 31.251 31.823 -0.079 0.000 0.752 5 V HN 0.455 nan 8.190 nan 0.000 0.472 6 K N 0.605 120.913 120.400 -0.154 0.000 2.118 6 K HA 0.357 5.437 4.320 1.267 0.000 0.254 6 K C 1.012 177.532 176.600 -0.133 0.000 0.961 6 K CA 0.448 56.665 56.287 -0.116 0.000 0.876 6 K CB 1.619 34.065 32.500 -0.090 0.000 1.077 6 K HN 0.254 nan 8.250 nan 0.000 0.440 7 S N 0.977 116.623 115.700 -0.089 0.000 2.503 7 S HA 0.030 5.260 4.470 1.267 0.000 0.217 7 S C 0.389 174.955 174.600 -0.057 0.000 0.999 7 S CA 0.275 58.429 58.200 -0.076 0.000 0.914 7 S CB 0.173 63.341 63.200 -0.054 0.000 0.782 7 S HN 0.574 nan 8.310 nan 0.000 0.520 8 K N 1.785 122.155 120.400 -0.050 0.000 2.557 8 K HA 0.276 5.356 4.320 1.267 0.000 0.257 8 K C -1.150 175.433 176.600 -0.027 0.000 0.933 8 K CA -0.319 55.949 56.287 -0.030 0.000 0.820 8 K CB 1.804 34.288 32.500 -0.027 0.000 1.330 8 K HN 0.230 nan 8.250 nan 0.000 0.432 9 T N 0.235 114.783 114.554 -0.011 0.000 2.919 9 T HA 0.141 5.251 4.350 1.267 0.000 0.302 9 T C 0.920 175.614 174.700 -0.011 0.000 1.031 9 T CA 0.180 62.276 62.100 -0.007 0.000 1.127 9 T CB 1.041 69.918 68.868 0.014 0.000 0.952 9 T HN 0.697 nan 8.240 nan 0.000 0.540 10 T N -1.070 113.475 114.554 -0.015 0.000 3.004 10 T HA 0.408 5.518 4.350 1.267 0.000 0.266 10 T C 1.129 175.818 174.700 -0.017 0.000 0.986 10 T CA -0.053 62.036 62.100 -0.017 0.000 0.902 10 T CB -0.056 68.799 68.868 -0.020 0.000 1.118 10 T HN 0.887 nan 8.240 nan 0.000 0.522 11 G N 0.966 109.755 108.800 -0.017 0.000 2.553 11 G HA2 0.468 5.188 3.960 1.267 0.000 0.278 11 G HA3 0.468 5.188 3.960 1.267 0.000 0.278 11 G C -0.740 174.144 174.900 -0.028 0.000 1.349 11 G CA -0.902 44.183 45.100 -0.025 0.000 1.037 11 G HN 0.398 nan 8.290 nan 0.000 0.508 12 K N 0.779 121.149 120.400 -0.051 0.000 2.484 12 K HA 0.167 5.247 4.320 1.267 0.000 0.226 12 K C -0.678 175.856 176.600 -0.110 0.000 1.031 12 K CA -0.472 55.770 56.287 -0.076 0.000 1.026 12 K CB -0.123 32.310 32.500 -0.111 0.000 1.412 12 K HN 0.357 nan 8.250 nan 0.000 0.492 13 N N 5.629 124.289 118.700 -0.068 0.000 2.469 13 N HA 0.217 5.717 4.740 1.267 0.000 0.239 13 N C -0.320 175.138 175.510 -0.088 0.000 1.053 13 N CA -0.140 52.865 53.050 -0.074 0.000 0.937 13 N CB 0.842 39.315 38.487 -0.023 0.000 1.163 13 N HN 0.577 nan 8.380 nan 0.000 0.509 14 I N -2.093 118.363 120.570 -0.191 0.000 2.892 14 I HA 0.839 5.769 4.170 1.267 0.000 0.306 14 I C -0.087 175.843 176.117 -0.311 0.000 1.078 14 I CA -1.179 59.981 61.300 -0.234 0.000 1.032 14 I CB 2.421 40.142 38.000 -0.464 0.000 1.229 14 I HN 0.216 nan 8.210 nan 0.000 0.435 15 G N 2.929 111.582 108.800 -0.245 0.000 2.609 15 G HA2 0.584 5.304 3.960 1.267 0.000 0.308 15 G HA3 0.584 5.304 3.960 1.267 0.000 0.308 15 G C -1.537 173.231 174.900 -0.220 0.000 1.369 15 G CA -0.444 44.504 45.100 -0.252 0.000 0.958 15 G HN 0.528 nan 8.290 nan 0.000 0.499 16 Y N 0.909 121.194 120.300 -0.025 0.000 2.314 16 Y HA 0.449 5.742 4.550 1.237 0.000 0.334 16 Y C 1.461 177.301 175.900 -0.100 0.000 1.266 16 Y CA 0.540 58.619 58.100 -0.034 0.000 1.391 16 Y CB 0.881 39.319 38.460 -0.037 0.000 1.306 16 Y HN 0.640 nan 8.280 nan 0.000 0.558 17 G N 1.195 109.998 108.800 0.005 0.000 2.651 17 G HA2 0.385 5.105 3.960 1.267 0.000 0.260 17 G HA3 0.385 5.105 3.960 1.267 0.000 0.260 17 G C -1.058 173.781 174.900 -0.101 0.000 1.216 17 G CA -0.609 44.396 45.100 -0.158 0.000 0.913 17 G HN 0.501 nan 8.290 nan 0.000 0.535 18 K N -1.158 119.169 120.400 -0.121 0.000 2.501 18 K HA 0.500 5.581 4.320 1.267 0.000 0.252 18 K C -1.241 175.339 176.600 -0.033 0.000 0.934 18 K CA -0.689 55.564 56.287 -0.058 0.000 0.797 18 K CB 2.218 34.693 32.500 -0.042 0.000 1.270 18 K HN 0.623 nan 8.250 nan 0.000 0.431 19 V N 1.877 121.796 119.914 0.010 0.000 2.656 19 V HA 0.577 5.457 4.120 1.267 0.000 0.307 19 V C -0.369 175.767 176.094 0.069 0.000 1.051 19 V CA -0.974 61.357 62.300 0.052 0.000 0.893 19 V CB 1.497 33.371 31.823 0.085 0.000 0.999 19 V HN 0.732 nan 8.190 nan 0.000 0.426 20 I N 4.881 125.502 120.570 0.083 0.000 2.337 20 I HA 0.227 5.158 4.170 1.267 0.000 0.291 20 I C 1.101 177.269 176.117 0.086 0.000 1.046 20 I CA -0.166 61.203 61.300 0.114 0.000 1.324 20 I CB 1.357 39.435 38.000 0.130 0.000 1.409 20 I HN 0.704 nan 8.210 nan 0.000 0.494 21 L N 6.196 127.483 121.223 0.106 0.000 2.102 21 L HA 0.135 5.235 4.340 1.267 0.000 0.202 21 L C -0.010 176.735 176.870 -0.208 0.000 1.076 21 L CA 1.156 55.995 54.840 -0.000 0.000 0.761 21 L CB -0.017 42.130 42.059 0.146 0.000 0.921 21 L HN 0.381 nan 8.230 nan 0.000 0.444 22 F N -1.447 118.600 119.950 0.162 0.000 2.565 22 F HA 0.562 5.847 4.527 1.264 0.000 0.313 22 F C 0.785 176.748 175.800 0.272 0.000 1.091 22 F CA -0.289 57.862 58.000 0.251 0.000 0.915 22 F CB 1.992 41.141 39.000 0.247 0.000 1.208 22 F HN 0.006 nan 8.300 nan 0.000 0.453 23 G N 0.643 109.682 108.800 0.399 0.000 2.163 23 G HA2 -0.189 4.532 3.960 1.267 0.000 0.213 23 G HA3 -0.189 4.532 3.960 1.267 0.000 0.213 23 G C -0.156 174.734 174.900 -0.016 0.000 0.991 23 G CA -0.273 44.845 45.100 0.031 0.000 0.653 23 G HN 0.712 nan 8.290 nan 0.000 0.518 24 E N 0.937 121.173 120.200 0.060 0.000 2.481 24 E HA 0.082 5.192 4.350 1.267 0.000 0.263 24 E C 1.073 177.625 176.600 -0.080 0.000 0.992 24 E CA 0.824 57.218 56.400 -0.009 0.000 0.938 24 E CB 0.230 29.938 29.700 0.015 0.000 0.933 24 E HN 0.628 nan 8.360 nan 0.000 0.453 25 H N 1.303 120.306 119.070 -0.113 0.000 4.923 25 H HA -0.266 5.051 4.556 1.269 0.000 0.073 25 H C 1.268 176.510 175.328 -0.143 0.000 0.574 25 H CA 2.315 58.244 56.048 -0.198 0.000 1.046 25 H CB -1.619 27.919 29.762 -0.372 0.000 0.465 25 H HN 0.629 nan 8.280 nan 0.000 0.757 26 F N 0.806 120.783 119.950 0.045 0.000 2.293 26 F HA -0.061 5.226 4.527 1.265 0.000 0.300 26 F C 2.701 178.560 175.800 0.098 0.000 1.086 26 F CA 1.075 59.090 58.000 0.025 0.000 1.375 26 F CB -0.132 38.578 39.000 -0.483 0.000 1.045 26 F HN 0.077 nan 8.300 nan 0.000 0.516 27 V N -0.100 119.866 119.914 0.087 0.000 2.490 27 V HA -0.212 4.669 4.120 1.267 0.000 0.250 27 V C 2.034 178.122 176.094 -0.010 0.000 1.061 27 V CA 1.590 63.859 62.300 -0.052 0.000 1.064 27 V CB -0.299 31.320 31.823 -0.339 0.000 0.670 27 V HN 0.187 nan 8.190 nan 0.000 0.461 28 V N 0.034 119.974 119.914 0.044 0.000 2.594 28 V HA -0.202 4.678 4.120 1.267 0.000 0.253 28 V C 2.030 178.042 176.094 -0.138 0.000 1.069 28 V CA 2.083 64.352 62.300 -0.052 0.000 1.082 28 V CB -0.979 30.768 31.823 -0.128 0.000 0.680 28 V HN 0.720 nan 8.190 nan 0.000 0.469 29 H N -0.769 118.402 119.070 0.167 0.000 2.520 29 H HA 0.356 5.672 4.556 1.267 0.000 0.284 29 H C 1.752 177.193 175.328 0.188 0.000 1.037 29 H CA 0.833 56.981 56.048 0.167 0.000 1.168 29 H CB 0.813 30.718 29.762 0.239 0.000 1.497 29 H HN 0.511 nan 8.280 nan 0.000 0.547 30 G N 0.677 109.650 108.800 0.288 0.000 2.192 30 G HA2 -0.207 4.513 3.960 1.267 0.000 0.193 30 G HA3 -0.207 4.513 3.960 1.267 0.000 0.193 30 G C 0.517 175.582 174.900 0.275 0.000 0.999 30 G CA -0.066 45.172 45.100 0.231 0.000 0.659 30 G HN 0.595 nan 8.290 nan 0.000 0.503 31 A N 0.239 123.275 122.820 0.359 0.000 2.332 31 A HA 0.646 5.727 4.320 1.267 0.000 0.258 31 A C 0.414 178.046 177.584 0.081 0.000 1.087 31 A CA 0.054 52.195 52.037 0.173 0.000 0.802 31 A CB 0.316 19.398 19.000 0.137 0.000 1.042 31 A HN 0.450 nan 8.150 nan 0.000 0.489 32 E N 0.057 120.302 120.200 0.075 0.000 2.338 32 E HA 0.444 5.554 4.350 1.267 0.000 0.272 32 E C -0.064 176.614 176.600 0.130 0.000 1.029 32 E CA -0.018 56.395 56.400 0.021 0.000 0.872 32 E CB 1.150 30.835 29.700 -0.025 0.000 1.015 32 E HN 0.710 nan 8.360 nan 0.000 0.417 33 A N 3.597 126.441 122.820 0.040 0.000 2.356 33 A HA 0.617 5.698 4.320 1.267 0.000 0.323 33 A C -0.587 177.134 177.584 0.228 0.000 1.119 33 A CA -0.705 51.436 52.037 0.172 0.000 0.790 33 A CB 0.797 19.850 19.000 0.088 0.000 1.273 33 A HN 0.588 nan 8.150 nan 0.000 0.452 34 I N 2.083 122.833 120.570 0.300 0.000 2.355 34 I HA 0.381 5.312 4.170 1.267 0.000 0.288 34 I C -0.841 175.438 176.117 0.269 0.000 0.999 34 I CA -0.667 60.789 61.300 0.259 0.000 1.163 34 I CB 1.664 39.810 38.000 0.243 0.000 1.316 34 I HN 0.277 nan 8.210 nan 0.000 0.454 35 V N 5.332 125.386 119.914 0.233 0.000 2.513 35 V HA 0.680 5.561 4.120 1.267 0.000 0.299 35 V C 0.213 176.374 176.094 0.112 0.000 1.035 35 V CA -0.603 61.807 62.300 0.184 0.000 0.889 35 V CB 1.742 33.684 31.823 0.199 0.000 0.988 35 V HN 0.804 nan 8.190 nan 0.000 0.440 36 A N 3.216 126.081 122.820 0.075 0.000 2.267 36 A HA 0.744 5.824 4.320 1.267 0.000 0.315 36 A C 0.413 177.997 177.584 0.002 0.000 1.297 36 A CA -0.217 51.840 52.037 0.033 0.000 0.865 36 A CB 0.772 19.790 19.000 0.030 0.000 1.165 36 A HN 1.074 nan 8.150 nan 0.000 0.513 37 G N 2.737 111.523 108.800 -0.024 0.000 2.358 37 G HA2 0.484 5.204 3.960 1.267 0.000 0.273 37 G HA3 0.484 5.204 3.960 1.267 0.000 0.273 37 G C 0.295 175.127 174.900 -0.113 0.000 1.215 37 G CA -0.300 44.765 45.100 -0.058 0.000 0.910 37 G HN 1.031 nan 8.290 nan 0.000 0.467 38 I N 0.247 120.764 120.570 -0.089 0.000 2.797 38 I HA 0.393 5.323 4.170 1.267 0.000 0.310 38 I C 1.221 177.305 176.117 -0.055 0.000 0.990 38 I CA -0.840 60.404 61.300 -0.092 0.000 1.228 38 I CB 1.442 39.353 38.000 -0.148 0.000 1.406 38 I HN 0.302 nan 8.210 nan 0.000 0.534 39 S N 1.114 116.810 115.700 -0.007 0.000 2.382 39 S HA -0.097 5.133 4.470 1.267 0.000 0.228 39 S C 0.459 175.232 174.600 0.288 0.000 1.027 39 S CA 1.059 59.326 58.200 0.113 0.000 0.991 39 S CB -0.518 62.745 63.200 0.104 0.000 0.823 39 S HN 0.680 nan 8.310 nan 0.000 0.469 40 E N 0.815 121.080 120.200 0.109 0.000 2.384 40 E HA 0.333 5.443 4.350 1.267 0.000 0.266 40 E C -0.376 176.231 176.600 0.011 0.000 1.012 40 E CA 0.070 56.474 56.400 0.007 0.000 0.901 40 E CB 0.260 29.855 29.700 -0.174 0.000 0.967 40 E HN 0.514 nan 8.360 nan 0.000 0.435 41 Y N -1.656 118.600 120.300 -0.074 0.000 2.615 41 Y HA 0.677 5.989 4.550 1.271 0.000 0.341 41 Y C -0.530 175.292 175.900 -0.129 0.000 1.089 41 Y CA -1.348 56.685 58.100 -0.111 0.000 1.049 41 Y CB 1.097 39.473 38.460 -0.139 0.000 1.296 41 Y HN 0.191 nan 8.280 nan 0.000 0.470 42 T N 1.977 116.550 114.554 0.031 0.000 2.794 42 T HA 0.317 5.427 4.350 1.267 0.000 0.280 42 T C -1.089 173.697 174.700 0.144 0.000 0.987 42 T CA -0.639 61.459 62.100 -0.004 0.000 0.993 42 T CB 1.070 69.902 68.868 -0.059 0.000 0.939 42 T HN 0.704 nan 8.240 nan 0.000 0.449 43 E N 1.401 121.694 120.200 0.155 0.000 2.179 43 E HA 0.497 5.608 4.350 1.267 0.000 0.275 43 E C -1.133 175.530 176.600 0.105 0.000 0.945 43 E CA -0.761 55.742 56.400 0.171 0.000 0.792 43 E CB 1.037 30.901 29.700 0.273 0.000 1.125 43 E HN 0.657 nan 8.360 nan 0.000 0.397 44 C N 5.084 124.442 119.300 0.096 0.000 2.345 44 C HA 0.609 5.830 4.460 1.267 0.000 0.323 44 C C -0.645 174.425 174.990 0.133 0.000 1.276 44 C CA -0.527 58.554 59.018 0.106 0.000 1.543 44 C CB -0.137 27.672 27.740 0.116 0.000 2.211 44 C HN 0.836 nan 8.230 nan 0.000 0.493 45 R N 4.658 125.265 120.500 0.178 0.000 2.589 45 R HA 0.833 5.934 4.340 1.267 0.000 0.293 45 R C -1.253 175.132 176.300 0.141 0.000 0.963 45 R CA -0.550 55.642 56.100 0.153 0.000 0.905 45 R CB 1.480 31.879 30.300 0.164 0.000 1.144 45 R HN 0.657 nan 8.270 nan 0.000 0.459 46 L N 1.792 123.079 121.223 0.105 0.000 2.401 46 L HA 0.510 5.610 4.340 1.267 0.000 0.266 46 L C -0.581 176.325 176.870 0.059 0.000 0.991 46 L CA -0.683 54.219 54.840 0.103 0.000 0.818 46 L CB 2.322 44.465 42.059 0.140 0.000 1.321 46 L HN 0.766 nan 8.230 nan 0.000 0.413 47 E N 2.462 122.694 120.200 0.053 0.000 2.390 47 E HA 0.484 5.594 4.350 1.267 0.000 0.277 47 E C -0.796 175.817 176.600 0.022 0.000 0.939 47 E CA -1.022 55.390 56.400 0.020 0.000 0.769 47 E CB 2.436 32.141 29.700 0.008 0.000 1.251 47 E HN 0.551 nan 8.360 nan 0.000 0.450 48 I N -0.163 120.404 120.570 -0.005 0.000 2.813 48 I HA 0.183 5.114 4.170 1.267 0.000 0.287 48 I C -0.306 175.818 176.117 0.012 0.000 1.196 48 I CA 0.032 61.331 61.300 -0.002 0.000 1.421 48 I CB 0.359 38.340 38.000 -0.032 0.000 1.365 48 I HN 0.591 nan 8.210 nan 0.000 0.591 49 N N 6.208 124.921 118.700 0.023 0.000 2.904 49 N HA 0.413 5.914 4.740 1.267 0.000 0.257 49 N C -2.615 172.906 175.510 0.018 0.000 1.363 49 N CA -1.665 51.398 53.050 0.022 0.000 0.856 49 N CB 0.869 39.375 38.487 0.030 0.000 1.166 49 N HN 0.462 nan 8.380 nan 0.000 0.499 50 P HA 0.072 nan 4.420 nan 0.000 0.264 50 P C 0.806 178.112 177.300 0.010 0.000 1.193 50 P CA 0.806 63.911 63.100 0.009 0.000 0.763 50 P CB 0.722 32.424 31.700 0.002 0.000 0.810 51 G N 1.691 110.499 108.800 0.012 0.000 2.212 51 G HA2 -0.239 4.481 3.960 1.267 0.000 0.266 51 G HA3 -0.239 4.481 3.960 1.267 0.000 0.266 51 G C 0.035 174.943 174.900 0.014 0.000 0.978 51 G CA 0.120 45.227 45.100 0.011 0.000 0.632 51 G HN 0.531 nan 8.290 nan 0.000 0.537 52 V N 2.526 122.451 119.914 0.017 0.000 2.293 52 V HA 0.446 5.326 4.120 1.267 0.000 0.275 52 V C -1.814 174.294 176.094 0.024 0.000 1.021 52 V CA -1.643 60.668 62.300 0.018 0.000 0.815 52 V CB 1.603 33.437 31.823 0.018 0.000 1.025 52 V HN 0.099 nan 8.190 nan 0.000 0.448 53 P HA 0.452 nan 4.420 nan 0.000 0.272 53 P C 0.579 177.897 177.300 0.030 0.000 1.223 53 P CA 0.995 64.112 63.100 0.028 0.000 0.784 53 P CB 0.802 32.515 31.700 0.022 0.000 0.923 54 G N 0.557 109.380 108.800 0.038 0.000 2.698 54 G HA2 -0.121 4.600 3.960 1.267 0.000 0.225 54 G HA3 -0.121 4.600 3.960 1.267 0.000 0.225 54 G C -1.616 173.312 174.900 0.047 0.000 1.345 54 G CA -0.583 44.541 45.100 0.040 0.000 0.871 54 G HN 0.685 nan 8.290 nan 0.000 0.540 55 L N 0.479 121.726 121.223 0.040 0.000 2.280 55 L HA 0.631 5.731 4.340 1.267 0.000 0.287 55 L C 0.010 176.886 176.870 0.010 0.000 1.023 55 L CA -0.684 54.174 54.840 0.030 0.000 0.819 55 L CB 1.459 43.530 42.059 0.020 0.000 1.212 55 L HN 0.559 nan 8.230 nan 0.000 0.420 56 Q N 4.942 124.749 119.800 0.012 0.000 2.322 56 Q HA 0.368 5.468 4.340 1.267 0.000 0.256 56 Q C -0.843 175.155 176.000 -0.003 0.000 0.960 56 Q CA -0.350 55.458 55.803 0.009 0.000 0.934 56 Q CB 1.783 30.534 28.738 0.020 0.000 1.200 56 Q HN 0.455 nan 8.270 nan 0.000 0.435 57 V N 2.937 122.843 119.914 -0.013 0.000 2.364 57 V HA 0.113 4.993 4.120 1.267 0.000 0.272 57 V C -0.035 176.044 176.094 -0.025 0.000 1.036 57 V CA -0.596 61.687 62.300 -0.029 0.000 0.880 57 V CB 1.419 33.231 31.823 -0.018 0.000 0.991 57 V HN 0.563 nan 8.190 nan 0.000 0.460 58 D N 3.780 124.162 120.400 -0.029 0.000 2.493 58 D HA 0.146 5.546 4.640 1.267 0.000 0.235 58 D C -0.532 175.649 176.300 -0.198 0.000 1.117 58 D CA -0.344 53.634 54.000 -0.038 0.000 0.930 58 D CB 0.665 41.523 40.800 0.098 0.000 1.010 58 D HN 0.475 nan 8.370 nan 0.000 0.514 59 D N 2.386 122.690 120.400 -0.161 0.000 2.380 59 D HA 0.124 5.524 4.640 1.267 0.000 0.230 59 D C 0.071 176.241 176.300 -0.218 0.000 1.154 59 D CA -0.025 53.854 54.000 -0.201 0.000 0.859 59 D CB 0.790 41.531 40.800 -0.098 0.000 1.045 59 D HN 0.381 nan 8.370 nan 0.000 0.495 60 Q N 2.733 122.314 119.800 -0.365 0.000 2.155 60 Q HA 0.172 5.273 4.340 1.267 0.000 0.220 60 Q C 0.126 176.009 176.000 -0.195 0.000 0.819 60 Q CA -0.406 55.239 55.803 -0.263 0.000 1.032 60 Q CB 1.012 29.570 28.738 -0.299 0.000 1.151 60 Q HN 0.238 nan 8.270 nan 0.000 0.487 61 R N 2.671 123.056 120.500 -0.191 0.000 2.640 61 R HA 0.000 5.101 4.340 1.267 0.000 0.270 61 R C -1.855 174.374 176.300 -0.119 0.000 1.024 61 R CA -0.682 55.325 56.100 -0.155 0.000 1.085 61 R CB 0.052 30.259 30.300 -0.154 0.000 0.963 61 R HN 0.003 nan 8.270 nan 0.000 0.426 62 P HA 0.064 nan 4.420 nan 0.000 0.228 62 P C -0.727 176.501 177.300 -0.121 0.000 1.748 62 P CA 0.028 63.077 63.100 -0.085 0.000 0.909 62 P CB 0.039 31.700 31.700 -0.066 0.000 1.882 63 A N 1.954 124.690 122.820 -0.141 0.000 2.425 63 A HA 0.331 5.412 4.320 1.267 0.000 0.242 63 A C 0.898 178.402 177.584 -0.133 0.000 1.077 63 A CA -0.628 51.284 52.037 -0.209 0.000 0.781 63 A CB -0.201 18.715 19.000 -0.140 0.000 1.020 63 A HN 0.473 nan 8.150 nan 0.000 0.494 64 I N -0.756 119.681 120.570 -0.222 0.000 2.892 64 I HA 0.307 5.237 4.170 1.267 0.000 0.287 64 I C -2.327 173.783 176.117 -0.012 0.000 1.205 64 I CA -1.551 59.616 61.300 -0.222 0.000 1.409 64 I CB -0.338 37.280 38.000 -0.637 0.000 1.367 64 I HN 0.282 nan 8.210 nan 0.000 0.597 65 P HA 0.074 nan 4.420 nan 0.000 0.261 65 P C 0.816 178.184 177.300 0.113 0.000 1.183 65 P CA 1.292 64.458 63.100 0.110 0.000 0.761 65 P CB 0.612 32.404 31.700 0.152 0.000 0.785 66 G N 2.398 111.253 108.800 0.092 0.000 2.253 66 G HA2 -0.411 4.310 3.960 1.267 0.000 0.251 66 G HA3 -0.411 4.310 3.960 1.267 0.000 0.251 66 G C 0.971 175.919 174.900 0.079 0.000 0.998 66 G CA 0.403 45.549 45.100 0.076 0.000 0.621 66 G HN 0.540 nan 8.290 nan 0.000 0.524 67 Y N 1.247 121.538 120.300 -0.016 0.000 2.145 67 Y HA 0.057 5.367 4.550 1.267 0.000 0.286 67 Y C 2.767 178.650 175.900 -0.028 0.000 1.145 67 Y CA 2.342 60.424 58.100 -0.029 0.000 1.148 67 Y CB -0.266 38.154 38.460 -0.066 0.000 0.981 67 Y HN 0.369 nan 8.280 nan 0.000 0.507 68 I N 0.144 120.818 120.570 0.174 0.000 2.179 68 I HA -0.352 4.578 4.170 1.267 0.000 0.242 68 I C 2.680 178.769 176.117 -0.048 0.000 1.088 68 I CA 1.271 62.614 61.300 0.073 0.000 1.357 68 I CB -0.717 37.330 38.000 0.079 0.000 1.051 68 I HN 0.384 nan 8.210 nan 0.000 0.409 69 A N -0.166 122.635 122.820 -0.032 0.000 1.902 69 A HA -0.285 4.795 4.320 1.267 0.000 0.217 69 A C 2.322 179.858 177.584 -0.081 0.000 1.181 69 A CA 1.735 53.745 52.037 -0.046 0.000 0.623 69 A CB -0.707 18.282 19.000 -0.019 0.000 0.818 69 A HN 0.506 nan 8.150 nan 0.000 0.443 70 Q N -0.636 119.098 119.800 -0.109 0.000 2.124 70 Q HA -0.153 4.947 4.340 1.267 0.000 0.202 70 Q C 1.107 176.999 176.000 -0.182 0.000 0.977 70 Q CA 1.364 57.087 55.803 -0.132 0.000 0.850 70 Q CB -0.014 28.638 28.738 -0.144 0.000 0.901 70 Q HN 0.448 nan 8.270 nan 0.000 0.429 71 K N 0.047 120.281 120.400 -0.275 0.000 2.374 71 K HA 0.017 5.097 4.320 1.267 0.000 0.196 71 K C 1.695 178.181 176.600 -0.191 0.000 1.023 71 K CA -0.011 56.126 56.287 -0.251 0.000 1.103 71 K CB 0.335 32.608 32.500 -0.379 0.000 0.848 71 K HN 0.013 nan 8.250 nan 0.000 0.528 72 R N 2.291 122.693 120.500 -0.164 0.000 2.073 72 R HA -0.120 4.981 4.340 1.267 0.000 0.234 72 R C 1.149 177.330 176.300 -0.199 0.000 1.134 72 R CA 1.834 57.839 56.100 -0.157 0.000 0.952 72 R CB -0.371 29.864 30.300 -0.107 0.000 0.850 72 R HN 0.058 nan 8.270 nan 0.000 0.433 73 D N 0.157 120.452 120.400 -0.174 0.000 2.144 73 D HA -0.130 5.270 4.640 1.267 0.000 0.199 73 D C 1.710 177.853 176.300 -0.261 0.000 0.984 73 D CA 1.333 55.230 54.000 -0.172 0.000 0.834 73 D CB -0.107 40.626 40.800 -0.110 0.000 0.955 73 D HN 0.462 nan 8.370 nan 0.000 0.465 74 E N 0.509 120.495 120.200 -0.357 0.000 2.072 74 E HA -0.184 4.927 4.350 1.267 0.000 0.191 74 E C 2.068 178.130 176.600 -0.896 0.000 0.985 74 E CA 0.650 56.681 56.400 -0.616 0.000 0.801 74 E CB -0.073 29.181 29.700 -0.744 0.000 0.750 74 E HN 0.281 nan 8.360 nan 0.000 0.452 75 Q N 0.745 120.054 119.800 -0.817 0.000 2.096 75 Q HA -0.220 4.880 4.340 1.267 0.000 0.204 75 Q C 2.196 177.806 176.000 -0.650 0.000 0.982 75 Q CA 1.350 56.693 55.803 -0.767 0.000 0.850 75 Q CB -0.103 28.354 28.738 -0.469 0.000 0.901 75 Q HN 0.317 nan 8.270 nan 0.000 0.422 76 I N 0.655 120.980 120.570 -0.408 0.000 2.118 76 I HA -0.355 4.576 4.170 1.267 0.000 0.241 76 I C 2.364 178.364 176.117 -0.195 0.000 1.070 76 I CA 1.594 62.750 61.300 -0.239 0.000 1.327 76 I CB -0.260 37.644 38.000 -0.159 0.000 1.034 76 I HN 0.178 nan 8.210 nan 0.000 0.405 77 K N 0.737 120.996 120.400 -0.237 0.000 2.063 77 K HA -0.177 4.904 4.320 1.267 0.000 0.208 77 K C 2.265 178.769 176.600 -0.161 0.000 1.048 77 K CA 1.608 57.787 56.287 -0.179 0.000 0.928 77 K CB -0.339 32.041 32.500 -0.201 0.000 0.713 77 K HN 0.348 nan 8.250 nan 0.000 0.442 78 A N 1.223 123.873 122.820 -0.285 0.000 1.858 78 A HA -0.195 4.885 4.320 1.267 0.000 0.216 78 A C 1.825 179.455 177.584 0.077 0.000 1.190 78 A CA 1.468 53.409 52.037 -0.160 0.000 0.617 78 A CB -0.942 17.889 19.000 -0.281 0.000 0.827 78 A HN 0.374 nan 8.150 nan 0.000 0.443 79 H N -1.871 117.196 119.070 -0.005 0.000 2.353 79 H HA -0.156 5.160 4.556 1.266 0.000 0.300 79 H C 2.395 177.845 175.328 0.205 0.000 1.090 79 H CA 1.378 57.496 56.048 0.118 0.000 1.327 79 H CB 0.133 29.787 29.762 -0.181 0.000 1.383 79 H HN 0.516 nan 8.280 nan 0.000 0.508 80 Q N 1.163 121.077 119.800 0.189 0.000 2.124 80 Q HA -0.094 5.006 4.340 1.267 0.000 0.202 80 Q C 2.194 178.255 176.000 0.102 0.000 0.977 80 Q CA 1.042 56.918 55.803 0.121 0.000 0.850 80 Q CB -0.249 28.516 28.738 0.046 0.000 0.901 80 Q HN 0.476 nan 8.270 nan 0.000 0.429 81 L N -1.117 120.156 121.223 0.083 0.000 2.046 81 L HA -0.180 4.921 4.340 1.267 0.000 0.208 81 L C 2.211 179.142 176.870 0.102 0.000 1.077 81 L CA 0.936 55.816 54.840 0.066 0.000 0.747 81 L CB -0.483 41.590 42.059 0.023 0.000 0.896 81 L HN 0.104 nan 8.230 nan 0.000 0.432 82 V N 0.006 120.004 119.914 0.140 0.000 2.261 82 V HA -0.303 4.577 4.120 1.267 0.000 0.246 82 V C 2.394 178.512 176.094 0.040 0.000 1.047 82 V CA 1.729 64.090 62.300 0.102 0.000 1.015 82 V CB -0.435 31.460 31.823 0.120 0.000 0.642 82 V HN 0.328 nan 8.190 nan 0.000 0.446 83 L N -0.084 121.183 121.223 0.072 0.000 2.012 83 L HA -0.231 4.869 4.340 1.267 0.000 0.210 83 L C 2.421 179.273 176.870 -0.029 0.000 1.073 83 L CA 1.793 56.628 54.840 -0.009 0.000 0.748 83 L CB -0.790 41.323 42.059 0.089 0.000 0.891 83 L HN 0.359 nan 8.230 nan 0.000 0.431 84 D N -1.405 119.011 120.400 0.026 0.000 2.117 84 D HA -0.214 5.186 4.640 1.267 0.000 0.198 84 D C 1.976 178.285 176.300 0.015 0.000 0.982 84 D CA 1.391 55.400 54.000 0.014 0.000 0.828 84 D CB -0.286 40.533 40.800 0.033 0.000 0.967 84 D HN 0.410 nan 8.370 nan 0.000 0.464 85 H N 0.512 119.560 119.070 -0.036 0.000 2.352 85 H HA -0.019 5.297 4.556 1.265 0.000 0.299 85 H C 1.703 176.992 175.328 -0.066 0.000 1.097 85 H CA 1.329 57.355 56.048 -0.036 0.000 1.311 85 H CB -0.287 29.463 29.762 -0.020 0.000 1.377 85 H HN 0.062 nan 8.280 nan 0.000 0.504 86 L N 0.285 121.412 121.223 -0.160 0.000 2.612 86 L HA 0.084 5.184 4.340 1.267 0.000 0.230 86 L C 0.285 177.012 176.870 -0.239 0.000 1.140 86 L CA 0.269 54.959 54.840 -0.250 0.000 0.896 86 L CB -0.054 41.877 42.059 -0.214 0.000 1.065 86 L HN 0.279 nan 8.230 nan 0.000 0.447 87 K N -0.063 120.226 120.400 -0.184 0.000 3.150 87 K HA -0.142 4.938 4.320 1.267 0.000 0.267 87 K C -0.655 175.836 176.600 -0.181 0.000 1.028 87 K CA -0.002 56.197 56.287 -0.147 0.000 0.753 87 K CB -1.744 30.680 32.500 -0.126 0.000 1.288 87 K HN 0.065 nan 8.250 nan 0.000 0.473 88 V N 1.141 120.923 119.914 -0.220 0.000 2.370 88 V HA 0.198 5.078 4.120 1.267 0.000 0.279 88 V C 0.105 176.129 176.094 -0.116 0.000 1.029 88 V CA -0.616 61.510 62.300 -0.291 0.000 0.870 88 V CB 1.659 33.182 31.823 -0.500 0.000 0.984 88 V HN 0.185 nan 8.190 nan 0.000 0.451 89 D N 4.478 124.848 120.400 -0.050 0.000 2.349 89 D HA 0.408 5.808 4.640 1.267 0.000 0.232 89 D C 0.173 176.500 176.300 0.045 0.000 1.071 89 D CA -0.273 53.730 54.000 0.004 0.000 0.832 89 D CB 1.591 42.398 40.800 0.010 0.000 1.086 89 D HN 0.426 nan 8.370 nan 0.000 0.504 90 L N 2.896 124.147 121.223 0.047 0.000 2.965 90 L HA 0.097 5.198 4.340 1.267 0.000 0.254 90 L C 1.778 178.676 176.870 0.047 0.000 1.220 90 L CA -0.114 54.766 54.840 0.065 0.000 1.023 90 L CB 0.134 42.240 42.059 0.078 0.000 1.355 90 L HN 0.318 nan 8.230 nan 0.000 0.545 91 S N -1.080 114.641 115.700 0.036 0.000 2.481 91 S HA 0.002 5.232 4.470 1.267 0.000 0.231 91 S C 1.481 176.096 174.600 0.026 0.000 0.996 91 S CA 0.702 58.918 58.200 0.026 0.000 0.942 91 S CB 0.053 63.265 63.200 0.020 0.000 0.768 91 S HN 0.432 nan 8.310 nan 0.000 0.520 92 G N 1.342 110.160 108.800 0.031 0.000 2.543 92 G HA2 0.277 4.997 3.960 1.267 0.000 0.221 92 G HA3 0.277 4.997 3.960 1.267 0.000 0.221 92 G C -0.741 174.177 174.900 0.030 0.000 1.902 92 G CA -0.263 44.853 45.100 0.027 0.000 0.838 92 G HN 0.354 nan 8.290 nan 0.000 0.650 93 D N 1.155 121.576 120.400 0.035 0.000 2.312 93 D HA 0.497 5.897 4.640 1.267 0.000 0.252 93 D C 0.724 177.057 176.300 0.055 0.000 1.150 93 D CA 0.090 54.112 54.000 0.036 0.000 0.870 93 D CB 1.435 42.252 40.800 0.028 0.000 1.153 93 D HN 0.270 nan 8.370 nan 0.000 0.457 94 G N 1.319 110.150 108.800 0.052 0.000 2.630 94 G HA2 0.676 5.396 3.960 1.267 0.000 0.223 94 G HA3 0.676 5.396 3.960 1.267 0.000 0.223 94 G C -0.589 174.358 174.900 0.078 0.000 1.434 94 G CA -0.475 44.666 45.100 0.068 0.000 1.057 94 G HN 0.416 nan 8.290 nan 0.000 0.570 95 L N -0.607 120.666 121.223 0.083 0.000 2.422 95 L HA 0.439 5.539 4.340 1.267 0.000 0.264 95 L C -0.494 176.414 176.870 0.063 0.000 0.984 95 L CA -0.753 54.140 54.840 0.088 0.000 0.819 95 L CB 2.686 44.832 42.059 0.145 0.000 1.330 95 L HN 0.328 nan 8.230 nan 0.000 0.410 96 K N 3.184 123.619 120.400 0.058 0.000 2.234 96 K HA 0.518 5.598 4.320 1.267 0.000 0.277 96 K C -0.821 175.821 176.600 0.069 0.000 1.038 96 K CA -0.295 56.025 56.287 0.055 0.000 0.888 96 K CB 1.840 34.373 32.500 0.054 0.000 1.091 96 K HN 0.497 nan 8.250 nan 0.000 0.467 97 M N 4.818 124.447 119.600 0.048 0.000 2.227 97 M HA 0.343 5.583 4.480 1.267 0.000 0.335 97 M C -1.595 174.761 176.300 0.094 0.000 1.053 97 M CA -0.796 54.526 55.300 0.036 0.000 0.973 97 M CB 0.726 33.258 32.600 -0.113 0.000 1.623 97 M HN 0.549 nan 8.290 nan 0.000 0.434 98 F N 6.560 126.502 119.950 -0.014 0.000 2.427 98 F HA 0.608 5.894 4.527 1.265 0.000 0.346 98 F C -1.262 174.535 175.800 -0.006 0.000 1.120 98 F CA -0.663 57.333 58.000 -0.007 0.000 1.033 98 F CB 0.862 39.863 39.000 0.003 0.000 1.126 98 F HN 0.456 nan 8.300 nan 0.000 0.462 99 I N 6.346 126.586 120.570 -0.550 0.000 2.362 99 I HA 0.637 5.567 4.170 1.267 0.000 0.289 99 I C 0.307 176.100 176.117 -0.539 0.000 0.994 99 I CA -0.357 60.725 61.300 -0.364 0.000 1.158 99 I CB 1.151 39.025 38.000 -0.209 0.000 1.315 99 I HN 0.748 nan 8.210 nan 0.000 0.451 100 G N 3.285 111.958 108.800 -0.213 0.000 3.253 100 G HA2 0.797 5.517 3.960 1.267 0.000 0.175 100 G HA3 0.797 5.517 3.960 1.267 0.000 0.175 100 G C -0.226 174.636 174.900 -0.063 0.000 1.098 100 G CA -0.532 44.509 45.100 -0.099 0.000 0.790 100 G HN 1.033 nan 8.290 nan 0.000 0.648 101 G N -0.922 107.849 108.800 -0.047 0.000 2.712 101 G HA2 0.096 4.816 3.960 1.267 0.000 0.686 101 G HA3 0.096 4.816 3.960 1.267 0.000 0.686 101 G C -1.476 173.211 174.900 -0.356 0.000 1.321 101 G CA 0.193 45.110 45.100 -0.304 0.000 0.813 101 G HN 0.681 nan 8.290 nan 0.000 0.599 102 P HA 0.145 nan 4.420 nan 0.000 0.240 102 P C 1.146 178.301 177.300 -0.242 0.000 1.190 102 P CA 0.117 63.039 63.100 -0.297 0.000 0.781 102 P CB 0.250 31.795 31.700 -0.259 0.000 0.931 103 L N 1.338 122.362 121.223 -0.331 0.000 2.540 103 L HA 0.018 5.118 4.340 1.267 0.000 0.276 103 L C -0.145 176.533 176.870 -0.320 0.000 1.212 103 L CA 0.292 54.942 54.840 -0.316 0.000 0.893 103 L CB 0.260 42.112 42.059 -0.345 0.000 1.138 103 L HN -0.282 nan 8.230 nan 0.000 0.491 104 V N 8.236 127.910 119.914 -0.399 0.000 2.353 104 V HA 0.285 5.165 4.120 1.267 0.000 0.264 104 V C -1.962 173.748 176.094 -0.640 0.000 1.049 104 V CA -1.473 60.523 62.300 -0.507 0.000 0.896 104 V CB 0.699 32.127 31.823 -0.658 0.000 1.025 104 V HN 0.773 nan 8.190 nan 0.000 0.475 105 P HA 0.258 nan 4.420 nan 0.000 0.267 105 P C -0.294 176.349 177.300 -1.095 0.000 1.209 105 P CA 0.527 63.111 63.100 -0.859 0.000 0.763 105 P CB 0.771 31.933 31.700 -0.896 0.000 0.816 106 S N 2.019 117.188 115.700 -0.886 0.000 2.578 106 S HA 0.369 5.599 4.470 1.267 0.000 0.272 106 S C -0.940 173.586 174.600 -0.122 0.000 1.145 106 S CA -0.621 57.316 58.200 -0.438 0.000 0.835 106 S CB 0.574 63.641 63.200 -0.222 0.000 1.104 106 S HN 0.184 nan 8.310 nan 0.000 0.458 107 S N 1.479 117.244 115.700 0.107 0.000 2.537 107 S HA 0.466 5.696 4.470 1.267 0.000 0.286 107 S C 1.367 176.023 174.600 0.093 0.000 1.299 107 S CA 0.917 59.197 58.200 0.133 0.000 1.067 107 S CB 0.442 63.736 63.200 0.157 0.000 0.864 107 S HN 1.827 nan 8.310 nan 0.000 0.494 108 G N 2.198 111.034 108.800 0.059 0.000 2.213 108 G HA2 -0.224 4.496 3.960 1.267 0.000 0.236 108 G HA3 -0.224 4.496 3.960 1.267 0.000 0.236 108 G C 0.511 175.424 174.900 0.021 0.000 0.991 108 G CA 0.115 45.250 45.100 0.058 0.000 0.629 108 G HN 0.636 nan 8.290 nan 0.000 0.517 109 I N 1.786 122.331 120.570 -0.042 0.000 3.883 109 I HA 0.475 5.406 4.170 1.267 0.000 0.326 109 I C 1.887 177.922 176.117 -0.136 0.000 1.283 109 I CA 1.191 62.427 61.300 -0.107 0.000 1.161 109 I CB 0.006 37.872 38.000 -0.223 0.000 1.012 109 I HN 1.223 nan 8.210 nan 0.000 0.421 110 G N 0.747 109.481 108.800 -0.110 0.000 2.249 110 G HA2 -0.336 4.384 3.960 1.267 0.000 0.273 110 G HA3 -0.336 4.384 3.960 1.267 0.000 0.273 110 G C 1.240 176.041 174.900 -0.165 0.000 1.036 110 G CA 0.554 45.580 45.100 -0.123 0.000 0.824 110 G HN 0.626 nan 8.290 nan 0.000 0.504 111 A N 0.165 122.868 122.820 -0.196 0.000 1.972 111 A HA 0.167 5.248 4.320 1.267 0.000 0.219 111 A C 2.715 180.173 177.584 -0.211 0.000 1.169 111 A CA 2.491 54.396 52.037 -0.220 0.000 0.635 111 A CB -0.646 18.174 19.000 -0.299 0.000 0.810 111 A HN 1.781 nan 8.150 nan 0.000 0.446 112 S N 0.217 115.723 115.700 -0.325 0.000 2.368 112 S HA 0.036 5.266 4.470 1.267 0.000 0.224 112 S C 2.108 176.516 174.600 -0.321 0.000 1.029 112 S CA 1.303 59.136 58.200 -0.612 0.000 0.988 112 S CB -0.682 61.634 63.200 -1.473 0.000 0.838 112 S HN 0.869 nan 8.310 nan 0.000 0.462 113 A N 1.946 124.631 122.820 -0.225 0.000 1.902 113 A HA 0.013 5.093 4.320 1.267 0.000 0.217 113 A C 2.464 180.007 177.584 -0.069 0.000 1.181 113 A CA 1.851 53.822 52.037 -0.111 0.000 0.623 113 A CB -1.291 17.651 19.000 -0.097 0.000 0.818 113 A HN 0.588 nan 8.150 nan 0.000 0.443 114 S N 0.214 115.861 115.700 -0.089 0.000 2.359 114 S HA -0.220 5.010 4.470 1.267 0.000 0.224 114 S C 1.807 176.388 174.600 -0.032 0.000 1.035 114 S CA 1.539 59.696 58.200 -0.072 0.000 1.018 114 S CB -0.496 62.643 63.200 -0.101 0.000 0.876 114 S HN 0.750 nan 8.310 nan 0.000 0.448 115 D N 1.790 122.180 120.400 -0.016 0.000 2.108 115 D HA -0.139 5.261 4.640 1.267 0.000 0.190 115 D C 2.065 178.464 176.300 0.164 0.000 0.995 115 D CA 2.107 56.151 54.000 0.073 0.000 0.834 115 D CB -0.522 40.337 40.800 0.099 0.000 0.967 115 D HN 0.332 nan 8.370 nan 0.000 0.446 116 V N -1.212 118.809 119.914 0.179 0.000 2.626 116 V HA -0.093 4.787 4.120 1.267 0.000 0.252 116 V C 2.551 178.732 176.094 0.145 0.000 1.067 116 V CA 1.334 63.785 62.300 0.251 0.000 1.081 116 V CB -0.796 31.162 31.823 0.224 0.000 0.686 116 V HN 0.123 nan 8.190 nan 0.000 0.468 117 V N 1.097 121.043 119.914 0.054 0.000 2.307 117 V HA -0.119 4.761 4.120 1.267 0.000 0.245 117 V C 3.116 179.203 176.094 -0.013 0.000 1.045 117 V CA 2.163 64.455 62.300 -0.012 0.000 1.024 117 V CB -1.156 30.629 31.823 -0.063 0.000 0.651 117 V HN 0.624 nan 8.190 nan 0.000 0.449 118 A N -0.316 122.509 122.820 0.008 0.000 1.908 118 A HA -0.271 4.809 4.320 1.267 0.000 0.218 118 A C 2.141 179.784 177.584 0.097 0.000 1.181 118 A CA 2.164 54.211 52.037 0.018 0.000 0.627 118 A CB -0.767 18.250 19.000 0.029 0.000 0.818 118 A HN 0.506 nan 8.150 nan 0.000 0.445 119 F N 1.515 121.438 119.950 -0.045 0.000 2.134 119 F HA -0.124 5.163 4.527 1.267 0.000 0.299 119 F C 2.525 178.299 175.800 -0.043 0.000 1.097 119 F CA 1.565 59.524 58.000 -0.068 0.000 1.264 119 F CB -0.728 38.200 39.000 -0.119 0.000 1.001 119 F HN 0.206 nan 8.300 nan 0.000 0.479 120 S N 0.389 116.014 115.700 -0.126 0.000 2.383 120 S HA -0.133 5.098 4.470 1.267 0.000 0.227 120 S C 2.058 176.570 174.600 -0.146 0.000 1.026 120 S CA 1.063 59.134 58.200 -0.215 0.000 0.981 120 S CB -0.245 62.890 63.200 -0.108 0.000 0.818 120 S HN 0.389 nan 8.310 nan 0.000 0.472 121 R N 1.108 121.555 120.500 -0.088 0.000 2.075 121 R HA 0.052 5.153 4.340 1.267 0.000 0.232 121 R C 2.600 178.872 176.300 -0.047 0.000 1.126 121 R CA 1.180 57.237 56.100 -0.071 0.000 0.963 121 R CB -0.475 29.778 30.300 -0.079 0.000 0.858 121 R HN 0.394 nan 8.270 nan 0.000 0.435 122 A N 1.290 124.098 122.820 -0.020 0.000 1.902 122 A HA -0.117 4.964 4.320 1.267 0.000 0.217 122 A C 2.178 179.774 177.584 0.021 0.000 1.181 122 A CA 1.090 53.142 52.037 0.025 0.000 0.623 122 A CB -0.486 18.576 19.000 0.102 0.000 0.818 122 A HN 0.163 nan 8.150 nan 0.000 0.443 123 L N -0.808 120.374 121.223 -0.069 0.000 2.046 123 L HA -0.159 4.942 4.340 1.267 0.000 0.208 123 L C 2.927 179.832 176.870 0.058 0.000 1.077 123 L CA 1.497 56.315 54.840 -0.037 0.000 0.747 123 L CB -0.436 41.415 42.059 -0.347 0.000 0.896 123 L HN 0.500 nan 8.230 nan 0.000 0.432 124 S N -0.475 115.210 115.700 -0.025 0.000 2.383 124 S HA -0.277 4.953 4.470 1.267 0.000 0.229 124 S C 1.942 176.556 174.600 0.025 0.000 1.030 124 S CA 1.886 60.085 58.200 -0.002 0.000 1.002 124 S CB -0.134 63.045 63.200 -0.034 0.000 0.829 124 S HN 0.471 nan 8.310 nan 0.000 0.467 125 E N -0.266 119.943 120.200 0.014 0.000 2.028 125 E HA -0.130 4.981 4.350 1.267 0.000 0.191 125 E C 2.154 178.754 176.600 0.001 0.000 0.988 125 E CA 1.230 57.632 56.400 0.004 0.000 0.799 125 E CB -0.286 29.411 29.700 -0.006 0.000 0.755 125 E HN 0.472 nan 8.360 nan 0.000 0.447 126 L N 0.000 121.233 121.223 0.016 0.000 2.046 126 L HA -0.165 4.935 4.340 1.267 0.000 0.208 126 L C 1.631 178.372 176.870 -0.214 0.000 1.077 126 L CA 1.618 56.405 54.840 -0.088 0.000 0.747 126 L CB -0.246 41.768 42.059 -0.075 0.000 0.896 126 L HN 0.247 nan 8.230 nan 0.000 0.432 127 Y N -0.912 119.364 120.300 -0.040 0.000 2.466 127 Y HA 0.137 5.446 4.550 1.265 0.000 0.272 127 Y C 0.573 176.450 175.900 -0.037 0.000 1.169 127 Y CA -0.485 57.592 58.100 -0.039 0.000 1.285 127 Y CB 0.064 38.494 38.460 -0.051 0.000 1.078 127 Y HN 0.121 nan 8.280 nan 0.000 0.523 128 Q N 0.515 120.348 119.800 0.056 0.000 2.443 128 Q HA -0.236 4.864 4.340 1.267 0.000 0.337 128 Q C 0.545 176.564 176.000 0.031 0.000 1.401 128 Q CA 0.676 56.493 55.803 0.023 0.000 0.943 128 Q CB -1.663 27.075 28.738 -0.001 0.000 1.177 128 Q HN 0.660 nan 8.270 nan 0.000 0.394 129 L N -1.204 120.039 121.223 0.034 0.000 2.529 129 L HA 0.021 5.121 4.340 1.267 0.000 0.223 129 L C 0.548 177.416 176.870 -0.003 0.000 1.113 129 L CA 0.325 55.173 54.840 0.013 0.000 0.861 129 L CB -0.092 41.965 42.059 -0.002 0.000 1.012 129 L HN 0.426 nan 8.230 nan 0.000 0.461 130 N N 0.692 119.390 118.700 -0.004 0.000 2.714 130 N HA -0.197 5.303 4.740 1.267 0.000 0.252 130 N C -0.585 174.918 175.510 -0.012 0.000 1.014 130 N CA -0.071 52.974 53.050 -0.009 0.000 0.735 130 N CB -0.968 37.516 38.487 -0.006 0.000 0.924 130 N HN 0.039 nan 8.380 nan 0.000 0.540 131 L N 0.948 122.160 121.223 -0.018 0.000 2.499 131 L HA 0.095 5.196 4.340 1.267 0.000 0.273 131 L C 1.551 178.408 176.870 -0.022 0.000 1.195 131 L CA 0.453 55.282 54.840 -0.020 0.000 0.882 131 L CB 0.277 42.319 42.059 -0.028 0.000 1.133 131 L HN 0.292 nan 8.230 nan 0.000 0.483 132 T N -1.017 113.531 114.554 -0.010 0.000 2.766 132 T HA 0.087 5.198 4.350 1.267 0.000 0.295 132 T C 0.926 175.606 174.700 -0.033 0.000 1.024 132 T CA -0.653 61.443 62.100 -0.006 0.000 1.018 132 T CB 0.546 69.426 68.868 0.019 0.000 1.002 132 T HN 0.545 nan 8.240 nan 0.000 0.532 133 D N -0.015 120.355 120.400 -0.050 0.000 2.149 133 D HA -0.112 5.289 4.640 1.267 0.000 0.198 133 D C 1.880 178.113 176.300 -0.112 0.000 0.990 133 D CA 1.396 55.286 54.000 -0.182 0.000 0.839 133 D CB -0.274 40.352 40.800 -0.291 0.000 0.948 133 D HN 0.866 nan 8.370 nan 0.000 0.460 134 E N 0.580 120.815 120.200 0.059 0.000 2.058 134 E HA -0.218 4.892 4.350 1.267 0.000 0.194 134 E C 1.766 178.392 176.600 0.043 0.000 0.997 134 E CA 1.168 57.629 56.400 0.102 0.000 0.801 134 E CB 0.117 29.878 29.700 0.101 0.000 0.746 134 E HN 0.325 nan 8.360 nan 0.000 0.450 135 E N -0.402 119.815 120.200 0.028 0.000 2.106 135 E HA -0.139 4.971 4.350 1.267 0.000 0.192 135 E C 2.165 178.781 176.600 0.026 0.000 0.984 135 E CA 1.005 57.431 56.400 0.043 0.000 0.806 135 E CB 0.171 29.892 29.700 0.035 0.000 0.750 135 E HN 0.120 nan 8.360 nan 0.000 0.458 136 V N 1.774 121.669 119.914 -0.031 0.000 2.295 136 V HA -0.316 4.564 4.120 1.267 0.000 0.246 136 V C 2.169 178.226 176.094 -0.062 0.000 1.049 136 V CA 1.978 64.240 62.300 -0.064 0.000 1.024 136 V CB -0.634 31.116 31.823 -0.121 0.000 0.648 136 V HN 0.379 nan 8.190 nan 0.000 0.447 137 N N -0.283 118.372 118.700 -0.075 0.000 2.104 137 N HA -0.211 5.290 4.740 1.267 0.000 0.190 137 N C 1.932 177.448 175.510 0.010 0.000 1.024 137 N CA 1.507 54.534 53.050 -0.039 0.000 0.853 137 N CB -0.034 38.458 38.487 0.007 0.000 1.008 137 N HN 0.378 nan 8.380 nan 0.000 0.424 138 L N 0.761 121.988 121.223 0.007 0.000 2.017 138 L HA -0.091 5.009 4.340 1.267 0.000 0.208 138 L C 2.479 179.280 176.870 -0.114 0.000 1.073 138 L CA 1.617 56.458 54.840 0.001 0.000 0.745 138 L CB -1.085 40.990 42.059 0.026 0.000 0.894 138 L HN 0.031 nan 8.230 nan 0.000 0.432 139 S N -0.770 114.836 115.700 -0.156 0.000 2.359 139 S HA -0.223 5.007 4.470 1.267 0.000 0.224 139 S C 2.139 176.658 174.600 -0.134 0.000 1.035 139 S CA 1.397 59.433 58.200 -0.273 0.000 1.018 139 S CB -0.531 62.664 63.200 -0.008 0.000 0.876 139 S HN 0.688 nan 8.310 nan 0.000 0.448 140 A N 0.474 123.272 122.820 -0.038 0.000 1.877 140 A HA -0.019 5.061 4.320 1.267 0.000 0.216 140 A C 1.972 179.574 177.584 0.030 0.000 1.186 140 A CA 1.655 53.698 52.037 0.010 0.000 0.620 140 A CB -1.127 17.877 19.000 0.006 0.000 0.822 140 A HN 0.648 nan 8.150 nan 0.000 0.443 141 F N 0.813 120.708 119.950 -0.091 0.000 2.069 141 F HA -0.206 5.081 4.527 1.267 0.000 0.298 141 F C 2.303 178.064 175.800 -0.066 0.000 1.113 141 F CA 2.125 60.084 58.000 -0.069 0.000 1.214 141 F CB -0.438 38.526 39.000 -0.061 0.000 0.978 141 F HN 0.036 nan 8.300 nan 0.000 0.474 142 V N 0.427 120.319 119.914 -0.037 0.000 2.282 142 V HA -0.310 4.571 4.120 1.267 0.000 0.249 142 V C 2.736 178.756 176.094 -0.123 0.000 1.057 142 V CA 2.116 64.339 62.300 -0.128 0.000 1.032 142 V CB -1.696 29.993 31.823 -0.223 0.000 0.645 142 V HN 0.574 nan 8.190 nan 0.000 0.447 143 G N -0.940 107.819 108.800 -0.067 0.000 2.418 143 G HA2 -0.213 4.508 3.960 1.267 0.000 0.217 143 G HA3 -0.213 4.508 3.960 1.267 0.000 0.217 143 G C 1.442 176.353 174.900 0.019 0.000 1.158 143 G CA 0.535 45.645 45.100 0.016 0.000 0.771 143 G HN 0.468 nan 8.290 nan 0.000 0.545 144 E N 0.773 120.959 120.200 -0.024 0.000 2.273 144 E HA -0.115 4.995 4.350 1.267 0.000 0.198 144 E C 2.665 179.229 176.600 -0.059 0.000 1.002 144 E CA 0.877 57.270 56.400 -0.013 0.000 0.828 144 E CB -0.532 29.089 29.700 -0.133 0.000 0.747 144 E HN 0.406 nan 8.360 nan 0.000 0.491 145 G N 0.622 109.327 108.800 -0.157 0.000 2.479 145 G HA2 -0.215 4.505 3.960 1.267 0.000 0.220 145 G HA3 -0.215 4.505 3.960 1.267 0.000 0.220 145 G C 1.585 176.434 174.900 -0.086 0.000 1.115 145 G CA 0.870 45.887 45.100 -0.138 0.000 0.757 145 G HN 0.396 nan 8.290 nan 0.000 0.560 146 G N -0.535 108.206 108.800 -0.100 0.000 2.421 146 G HA2 0.074 4.794 3.960 1.267 0.000 0.217 146 G HA3 0.074 4.794 3.960 1.267 0.000 0.217 146 G C 0.497 175.201 174.900 -0.326 0.000 1.143 146 G CA -0.017 44.960 45.100 -0.205 0.000 0.784 146 G HN 0.395 nan 8.290 nan 0.000 0.541 147 Y N 1.168 121.346 120.300 -0.204 0.000 2.300 147 Y HA 0.362 5.673 4.550 1.268 0.000 0.328 147 Y C 0.917 176.663 175.900 -0.257 0.000 1.270 147 Y CA -0.872 57.034 58.100 -0.322 0.000 1.352 147 Y CB 0.676 38.979 38.460 -0.262 0.000 1.286 147 Y HN 0.246 nan 8.280 nan 0.000 0.536 148 H N -0.151 118.974 119.070 0.093 0.000 2.459 148 H HA 0.753 6.070 4.556 1.268 0.000 0.332 148 H C -0.187 175.164 175.328 0.037 0.000 1.094 148 H CA -1.038 55.030 56.048 0.034 0.000 1.224 148 H CB 1.482 31.249 29.762 0.008 0.000 1.449 148 H HN 0.831 nan 8.280 nan 0.000 0.484 149 G N 1.793 110.676 108.800 0.138 0.000 2.326 149 G HA2 0.028 4.748 3.960 1.267 0.000 0.299 149 G HA3 0.028 4.748 3.960 1.267 0.000 0.299 149 G C -1.110 173.835 174.900 0.074 0.000 1.643 149 G CA -0.928 44.231 45.100 0.099 0.000 0.916 149 G HN 0.686 nan 8.290 nan 0.000 0.700 150 T N 3.097 117.682 114.554 0.051 0.000 2.928 150 T HA 0.704 5.815 4.350 1.267 0.000 0.284 150 T C -1.956 172.755 174.700 0.018 0.000 1.008 150 T CA -0.692 61.423 62.100 0.024 0.000 1.057 150 T CB 1.326 70.215 68.868 0.034 0.000 1.018 150 T HN 0.476 nan 8.240 nan 0.000 0.493 151 P HA 0.192 nan 4.420 nan 0.000 0.271 151 P C 0.538 177.925 177.300 0.144 0.000 1.226 151 P CA -0.259 62.827 63.100 -0.024 0.000 0.765 151 P CB 0.633 32.198 31.700 -0.226 0.000 0.835 152 S N 1.927 117.726 115.700 0.166 0.000 2.436 152 S HA 0.122 5.352 4.470 1.267 0.000 0.228 152 S C 1.569 176.379 174.600 0.350 0.000 1.014 152 S CA 0.797 59.142 58.200 0.242 0.000 0.950 152 S CB -0.727 62.580 63.200 0.178 0.000 0.784 152 S HN 0.725 nan 8.310 nan 0.000 0.504 153 G N 0.580 109.571 108.800 0.318 0.000 2.238 153 G HA2 -0.185 4.536 3.960 1.267 0.000 0.217 153 G HA3 -0.185 4.536 3.960 1.267 0.000 0.217 153 G C 1.108 175.911 174.900 -0.162 0.000 0.996 153 G CA 0.256 45.508 45.100 0.254 0.000 0.632 153 G HN 1.121 nan 8.290 nan 0.000 0.503 154 A N 0.691 123.423 122.820 -0.146 0.000 1.902 154 A HA 0.101 5.182 4.320 1.267 0.000 0.217 154 A C 1.940 179.388 177.584 -0.226 0.000 1.181 154 A CA 2.531 54.379 52.037 -0.315 0.000 0.623 154 A CB -0.470 18.240 19.000 -0.484 0.000 0.818 154 A HN 0.401 nan 8.150 nan 0.000 0.443 155 D N 0.248 120.569 120.400 -0.132 0.000 2.078 155 D HA -0.176 5.224 4.640 1.267 0.000 0.193 155 D C 1.798 178.043 176.300 -0.091 0.000 0.990 155 D CA 1.815 55.759 54.000 -0.094 0.000 0.827 155 D CB -0.679 40.073 40.800 -0.080 0.000 0.975 155 D HN 0.810 nan 8.370 nan 0.000 0.451 156 N N -0.140 118.515 118.700 -0.075 0.000 2.120 156 N HA -0.144 5.357 4.740 1.267 0.000 0.188 156 N C 1.533 176.992 175.510 -0.086 0.000 1.024 156 N CA 1.850 54.868 53.050 -0.053 0.000 0.852 156 N CB -0.756 37.743 38.487 0.021 0.000 1.003 156 N HN -0.004 nan 8.380 nan 0.000 0.424 157 T N -0.026 114.406 114.554 -0.203 0.000 2.708 157 T HA -0.069 5.042 4.350 1.267 0.000 0.266 157 T C 2.110 176.806 174.700 -0.007 0.000 1.037 157 T CA 1.450 63.432 62.100 -0.196 0.000 1.146 157 T CB -0.615 67.772 68.868 -0.802 0.000 0.865 157 T HN 0.525 nan 8.240 nan 0.000 0.435 158 A N 1.373 124.154 122.820 -0.065 0.000 1.933 158 A HA 0.197 5.277 4.320 1.267 0.000 0.218 158 A C 2.630 180.271 177.584 0.094 0.000 1.175 158 A CA 1.743 53.791 52.037 0.020 0.000 0.628 158 A CB -1.029 17.966 19.000 -0.008 0.000 0.814 158 A HN 0.506 nan 8.150 nan 0.000 0.444 159 A N -0.845 122.006 122.820 0.051 0.000 1.930 159 A HA -0.080 5.001 4.320 1.267 0.000 0.217 159 A C 2.429 180.059 177.584 0.078 0.000 1.175 159 A CA 2.440 54.520 52.037 0.071 0.000 0.627 159 A CB -1.029 17.959 19.000 -0.020 0.000 0.815 159 A HN 0.683 nan 8.150 nan 0.000 0.443 160 T N -3.484 111.068 114.554 -0.004 0.000 2.976 160 T HA -0.002 5.108 4.350 1.267 0.000 0.257 160 T C 1.683 176.291 174.700 -0.153 0.000 1.051 160 T CA 1.280 63.287 62.100 -0.155 0.000 1.141 160 T CB -0.346 68.322 68.868 -0.333 0.000 0.881 160 T HN 0.421 nan 8.240 nan 0.000 0.461 161 Y N 1.640 121.998 120.300 0.097 0.000 2.389 161 Y HA 0.469 5.029 4.550 0.018 0.000 0.292 161 Y C 1.932 177.842 175.900 0.017 0.000 1.117 161 Y CA 0.163 58.301 58.100 0.063 0.000 1.195 161 Y CB -0.380 38.079 38.460 -0.002 0.000 1.076 161 Y HN 0.579 nan 8.280 nan 0.000 0.548 162 G N -0.350 108.506 108.800 0.094 0.000 2.782 162 G HA2 0.233 4.953 3.960 1.267 0.000 0.228 162 G HA3 0.233 4.953 3.960 1.267 0.000 0.228 162 G C 0.364 175.178 174.900 -0.142 0.000 1.372 162 G CA -0.394 44.529 45.100 -0.294 0.000 0.862 162 G HN 1.188 nan 8.290 nan 0.000 0.547 163 G N -1.702 106.981 108.800 -0.195 0.000 2.697 163 G HA2 0.123 4.843 3.960 1.267 0.000 0.240 163 G HA3 0.123 4.843 3.960 1.267 0.000 0.240 163 G C 0.191 175.078 174.900 -0.023 0.000 1.346 163 G CA 0.109 45.161 45.100 -0.079 0.000 0.887 163 G HN 1.650 nan 8.290 nan 0.000 0.569 164 L N 0.010 121.238 121.223 0.008 0.000 2.326 164 L HA 0.675 5.776 4.340 1.267 0.000 0.278 164 L C 0.490 177.385 176.870 0.042 0.000 1.092 164 L CA -0.385 54.466 54.840 0.019 0.000 0.810 164 L CB 1.012 43.065 42.059 -0.010 0.000 1.153 164 L HN 0.453 nan 8.230 nan 0.000 0.439 165 I N 3.728 124.344 120.570 0.076 0.000 2.534 165 I HA 0.221 5.152 4.170 1.267 0.000 0.288 165 I C -0.807 175.413 176.117 0.172 0.000 1.077 165 I CA -0.630 60.741 61.300 0.118 0.000 1.051 165 I CB 2.542 40.624 38.000 0.138 0.000 1.234 165 I HN 0.352 nan 8.210 nan 0.000 0.425 166 L N 7.808 129.118 121.223 0.145 0.000 2.313 166 L HA 0.296 5.396 4.340 1.267 0.000 0.282 166 L C -1.077 175.912 176.870 0.198 0.000 1.092 166 L CA 0.169 55.090 54.840 0.135 0.000 0.831 166 L CB 0.277 42.368 42.059 0.053 0.000 1.159 166 L HN 0.528 nan 8.230 nan 0.000 0.442 167 Y N 6.990 127.314 120.300 0.040 0.000 2.331 167 Y HA 0.679 5.990 4.550 1.269 0.000 0.334 167 Y C -0.746 175.079 175.900 -0.125 0.000 0.960 167 Y CA -0.914 57.129 58.100 -0.096 0.000 1.130 167 Y CB 0.519 39.052 38.460 0.122 0.000 1.164 167 Y HN 0.717 nan 8.280 nan 0.000 0.458 168 R N 5.166 125.478 120.500 -0.312 0.000 2.707 168 R HA 0.521 5.621 4.340 1.267 0.000 0.272 168 R C -1.658 174.490 176.300 -0.253 0.000 1.011 168 R CA -1.042 54.852 56.100 -0.343 0.000 0.893 168 R CB 1.584 31.783 30.300 -0.168 0.000 1.233 168 R HN 0.666 nan 8.270 nan 0.000 0.464 169 R N 2.199 122.589 120.500 -0.183 0.000 2.210 169 R HA 0.192 5.292 4.340 1.267 0.000 0.338 169 R C -0.514 175.754 176.300 -0.053 0.000 1.062 169 R CA -0.214 55.837 56.100 -0.082 0.000 0.902 169 R CB 0.679 30.955 30.300 -0.040 0.000 1.050 169 R HN 0.720 nan 8.270 nan 0.000 0.461 170 Q N 2.848 122.618 119.800 -0.049 0.000 2.309 170 Q HA 0.151 5.251 4.340 1.267 0.000 0.254 170 Q C -0.938 175.049 176.000 -0.022 0.000 0.938 170 Q CA -0.240 55.542 55.803 -0.034 0.000 0.789 170 Q CB 0.959 29.669 28.738 -0.046 0.000 1.313 170 Q HN 0.768 nan 8.270 nan 0.000 0.438 171 N N 2.232 120.926 118.700 -0.011 0.000 2.758 171 N HA -0.171 5.330 4.740 1.267 0.000 0.248 171 N C -0.690 174.818 175.510 -0.003 0.000 1.076 171 N CA 0.582 53.629 53.050 -0.006 0.000 0.696 171 N CB -0.573 37.910 38.487 -0.007 0.000 0.979 171 N HN 0.674 nan 8.380 nan 0.000 0.550 172 G N 0.756 109.557 108.800 0.000 0.000 4.566 172 G HA2 0.379 5.099 3.960 1.267 0.000 0.307 172 G HA3 0.379 5.099 3.960 1.267 0.000 0.307 172 G C -0.164 174.740 174.900 0.007 0.000 1.383 172 G CA -0.366 44.735 45.100 0.001 0.000 0.910 172 G HN 0.365 nan 8.290 nan 0.000 0.538 173 K N -1.579 118.822 120.400 0.001 0.000 2.283 173 K HA 0.716 5.797 4.320 1.267 0.000 0.257 173 K C -0.505 176.089 176.600 -0.009 0.000 1.066 173 K CA -0.865 55.430 56.287 0.013 0.000 0.891 173 K CB 0.929 33.438 32.500 0.015 0.000 1.438 173 K HN -0.064 nan 8.250 nan 0.000 0.464 174 S N 0.745 116.452 115.700 0.012 0.000 2.488 174 S HA 0.215 5.445 4.470 1.267 0.000 0.278 174 S C -0.460 173.978 174.600 -0.269 0.000 1.259 174 S CA -0.689 57.459 58.200 -0.087 0.000 1.061 174 S CB 0.445 63.691 63.200 0.077 0.000 0.910 174 S HN 0.311 nan 8.310 nan 0.000 0.491 175 V N 5.216 124.876 119.914 -0.423 0.000 2.459 175 V HA 0.563 5.443 4.120 1.267 0.000 0.295 175 V C -0.819 174.962 176.094 -0.523 0.000 1.029 175 V CA -0.588 61.524 62.300 -0.314 0.000 0.874 175 V CB 1.083 32.822 31.823 -0.140 0.000 0.985 175 V HN 0.749 nan 8.190 nan 0.000 0.438 176 F N 3.879 123.849 119.950 0.032 0.000 2.532 176 F HA 0.770 6.063 4.527 1.277 0.000 0.321 176 F C 0.054 175.825 175.800 -0.048 0.000 1.089 176 F CA -0.818 57.189 58.000 0.013 0.000 0.926 176 F CB 2.076 41.061 39.000 -0.026 0.000 1.168 176 F HN 0.461 nan 8.300 nan 0.000 0.459 177 K N 1.757 122.234 120.400 0.128 0.000 2.502 177 K HA 0.655 5.735 4.320 1.267 0.000 0.257 177 K C -3.417 173.197 176.600 0.024 0.000 0.938 177 K CA -2.182 54.124 56.287 0.032 0.000 0.819 177 K CB 2.337 34.844 32.500 0.012 0.000 1.333 177 K HN 0.142 nan 8.250 nan 0.000 0.434 178 P HA 0.191 nan 4.420 nan 0.000 0.275 178 P C -0.705 176.606 177.300 0.018 0.000 1.228 178 P CA -0.203 62.894 63.100 -0.004 0.000 0.786 178 P CB 0.637 32.324 31.700 -0.022 0.000 0.927 179 I N 1.653 122.242 120.570 0.031 0.000 2.339 179 I HA 0.362 5.292 4.170 1.267 0.000 0.290 179 I C 0.662 176.821 176.117 0.070 0.000 0.994 179 I CA -0.967 60.356 61.300 0.038 0.000 1.191 179 I CB 1.525 39.538 38.000 0.021 0.000 1.343 179 I HN 0.311 nan 8.210 nan 0.000 0.458 180 A N 7.334 130.201 122.820 0.079 0.000 2.409 180 A HA 0.540 5.621 4.320 1.267 0.000 0.267 180 A C -0.920 176.789 177.584 0.209 0.000 1.127 180 A CA 0.214 52.313 52.037 0.104 0.000 0.795 180 A CB 0.063 19.100 19.000 0.062 0.000 1.061 180 A HN 0.665 nan 8.150 nan 0.000 0.502 181 F N 0.945 120.892 119.950 -0.005 0.000 2.596 181 F HA 0.357 5.640 4.527 1.260 0.000 0.311 181 F C 0.606 176.403 175.800 -0.005 0.000 1.116 181 F CA -0.486 57.513 58.000 -0.003 0.000 0.957 181 F CB 1.983 40.983 39.000 0.001 0.000 1.250 181 F HN 0.659 nan 8.300 nan 0.000 0.444 182 Q N 2.950 122.370 119.800 -0.633 0.000 2.282 182 Q HA 0.214 5.315 4.340 1.267 0.000 0.206 182 Q C -0.509 175.192 176.000 -0.499 0.000 0.878 182 Q CA 0.099 55.647 55.803 -0.425 0.000 0.944 182 Q CB 0.997 29.567 28.738 -0.278 0.000 1.100 182 Q HN 0.600 nan 8.270 nan 0.000 0.509 183 Q N 0.279 119.550 119.800 -0.881 0.000 2.387 183 Q HA 0.397 5.497 4.340 1.267 0.000 0.273 183 Q C -0.920 175.029 176.000 -0.085 0.000 1.089 183 Q CA -0.737 54.800 55.803 -0.442 0.000 0.824 183 Q CB 2.327 30.816 28.738 -0.415 0.000 1.367 183 Q HN 0.035 nan 8.270 nan 0.000 0.443 184 R N 1.507 121.976 120.500 -0.051 0.000 2.491 184 R HA 0.190 5.291 4.340 1.267 0.000 0.283 184 R C -1.050 175.188 176.300 -0.104 0.000 1.072 184 R CA -0.336 55.685 56.100 -0.132 0.000 1.048 184 R CB 0.378 30.468 30.300 -0.350 0.000 0.983 184 R HN 0.321 nan 8.270 nan 0.000 0.450 185 L N 5.964 127.141 121.223 -0.077 0.000 2.255 185 L HA 0.247 5.348 4.340 1.267 0.000 0.289 185 L C -1.063 175.739 176.870 -0.114 0.000 1.046 185 L CA -0.176 54.660 54.840 -0.006 0.000 0.816 185 L CB 0.737 42.828 42.059 0.053 0.000 1.197 185 L HN 0.530 nan 8.230 nan 0.000 0.427 186 Y N 5.108 125.479 120.300 0.117 0.000 2.504 186 Y HA 0.426 5.739 4.550 1.273 0.000 0.351 186 Y C 0.053 176.011 175.900 0.097 0.000 0.988 186 Y CA -0.256 57.905 58.100 0.101 0.000 1.239 186 Y CB 0.412 38.922 38.460 0.083 0.000 1.128 186 Y HN 0.348 nan 8.280 nan 0.000 0.525 187 L N 4.199 125.558 121.223 0.225 0.000 2.334 187 L HA 0.642 5.743 4.340 1.267 0.000 0.276 187 L C -0.696 176.268 176.870 0.156 0.000 1.014 187 L CA -1.253 53.696 54.840 0.181 0.000 0.815 187 L CB 1.683 43.854 42.059 0.187 0.000 1.268 187 L HN 0.230 nan 8.230 nan 0.000 0.428 188 V N 3.543 123.523 119.914 0.109 0.000 2.370 188 V HA 0.393 5.274 4.120 1.267 0.000 0.283 188 V C -0.037 176.107 176.094 0.083 0.000 1.023 188 V CA -0.579 61.757 62.300 0.059 0.000 0.857 188 V CB 1.924 33.756 31.823 0.016 0.000 0.985 188 V HN 0.430 nan 8.190 nan 0.000 0.443 189 V N 5.760 125.738 119.914 0.108 0.000 2.448 189 V HA 0.537 5.417 4.120 1.267 0.000 0.295 189 V C -0.285 175.889 176.094 0.133 0.000 1.025 189 V CA -0.573 61.863 62.300 0.227 0.000 0.859 189 V CB 2.015 34.124 31.823 0.477 0.000 0.988 189 V HN 0.598 nan 8.190 nan 0.000 0.431 190 V N 3.479 123.433 119.914 0.067 0.000 2.444 190 V HA 0.689 5.569 4.120 1.267 0.000 0.294 190 V C 0.644 176.727 176.094 -0.018 0.000 1.022 190 V CA -0.461 61.765 62.300 -0.124 0.000 0.850 190 V CB 1.847 33.605 31.823 -0.107 0.000 0.992 190 V HN 0.955 nan 8.190 nan 0.000 0.426 191 G N 1.827 110.540 108.800 -0.145 0.000 2.338 191 G HA2 0.439 5.160 3.960 1.267 0.000 0.298 191 G HA3 0.439 5.160 3.960 1.267 0.000 0.298 191 G C 0.916 175.912 174.900 0.160 0.000 1.140 191 G CA 0.383 45.597 45.100 0.190 0.000 0.860 191 G HN 0.845 nan 8.290 nan 0.000 0.470 192 T N -0.775 113.877 114.554 0.164 0.000 3.023 192 T HA 0.228 5.338 4.350 1.267 0.000 0.266 192 T C 1.999 176.771 174.700 0.119 0.000 1.093 192 T CA 1.082 63.236 62.100 0.091 0.000 1.129 192 T CB 0.054 68.974 68.868 0.086 0.000 0.899 192 T HN 1.893 nan 8.240 nan 0.000 0.491 193 G N 1.421 110.388 108.800 0.278 0.000 2.179 193 G HA2 -0.204 4.516 3.960 1.267 0.000 0.260 193 G HA3 -0.204 4.516 3.960 1.267 0.000 0.260 193 G C -0.002 175.018 174.900 0.201 0.000 0.977 193 G CA 0.130 45.428 45.100 0.330 0.000 0.641 193 G HN 0.668 nan 8.290 nan 0.000 0.533 194 I N 0.776 121.440 120.570 0.156 0.000 2.354 194 I HA 0.363 5.293 4.170 1.267 0.000 0.292 194 I C 0.010 176.201 176.117 0.123 0.000 0.989 194 I CA -1.064 60.307 61.300 0.117 0.000 1.188 194 I CB 1.627 39.679 38.000 0.087 0.000 1.342 194 I HN 0.061 nan 8.210 nan 0.000 0.457 195 N N 4.622 123.388 118.700 0.109 0.000 2.438 195 N HA 0.652 6.152 4.740 1.267 0.000 0.282 195 N C -0.948 174.613 175.510 0.085 0.000 1.037 195 N CA -0.202 52.910 53.050 0.104 0.000 0.942 195 N CB 1.488 40.034 38.487 0.098 0.000 1.136 195 N HN 0.748 nan 8.380 nan 0.000 0.481 196 A N 1.880 124.753 122.820 0.088 0.000 2.354 196 A HA 0.576 5.657 4.320 1.267 0.000 0.321 196 A C -0.495 177.135 177.584 0.077 0.000 1.125 196 A CA -0.754 51.329 52.037 0.078 0.000 0.799 196 A CB 1.016 20.066 19.000 0.084 0.000 1.293 196 A HN 0.553 nan 8.150 nan 0.000 0.452 197 S N 0.650 116.390 115.700 0.067 0.000 2.399 197 S HA 0.284 5.514 4.470 1.267 0.000 0.301 197 S C 1.198 175.842 174.600 0.074 0.000 1.093 197 S CA 0.039 58.277 58.200 0.064 0.000 1.077 197 S CB -0.116 63.110 63.200 0.042 0.000 0.980 197 S HN 0.677 nan 8.310 nan 0.000 0.494 198 T N 5.158 119.757 114.554 0.076 0.000 2.653 198 T HA -0.200 4.910 4.350 1.267 0.000 0.268 198 T C 2.123 176.870 174.700 0.078 0.000 1.035 198 T CA 1.971 64.114 62.100 0.072 0.000 1.154 198 T CB -0.594 68.304 68.868 0.050 0.000 0.862 198 T HN 0.817 nan 8.240 nan 0.000 0.441 199 A N 1.393 124.253 122.820 0.068 0.000 1.908 199 A HA -0.171 4.909 4.320 1.267 0.000 0.218 199 A C 2.240 179.867 177.584 0.071 0.000 1.181 199 A CA 2.090 54.167 52.037 0.066 0.000 0.627 199 A CB -0.574 18.454 19.000 0.048 0.000 0.818 199 A HN 0.497 nan 8.150 nan 0.000 0.445 200 K N -0.241 120.195 120.400 0.060 0.000 2.002 200 K HA -0.099 4.982 4.320 1.267 0.000 0.209 200 K C 1.885 178.525 176.600 0.067 0.000 1.048 200 K CA 1.761 58.080 56.287 0.054 0.000 0.930 200 K CB -0.330 32.194 32.500 0.039 0.000 0.714 200 K HN 0.258 nan 8.250 nan 0.000 0.438 201 V N 1.118 121.083 119.914 0.086 0.000 2.343 201 V HA -0.227 4.653 4.120 1.267 0.000 0.247 201 V C 2.459 178.624 176.094 0.119 0.000 1.051 201 V CA 1.516 63.872 62.300 0.093 0.000 1.036 201 V CB -0.367 31.544 31.823 0.148 0.000 0.654 201 V HN 0.142 nan 8.190 nan 0.000 0.451 202 V N 0.782 120.804 119.914 0.181 0.000 2.287 202 V HA -0.327 4.554 4.120 1.267 0.000 0.248 202 V C 2.355 178.504 176.094 0.091 0.000 1.053 202 V CA 2.658 65.044 62.300 0.144 0.000 1.027 202 V CB -1.018 30.866 31.823 0.101 0.000 0.646 202 V HN 0.688 nan 8.190 nan 0.000 0.447 203 N N 0.061 118.846 118.700 0.141 0.000 2.166 203 N HA -0.186 5.315 4.740 1.267 0.000 0.186 203 N C 1.453 177.028 175.510 0.108 0.000 1.019 203 N CA 1.554 54.705 53.050 0.169 0.000 0.856 203 N CB -0.169 38.381 38.487 0.106 0.000 0.993 203 N HN 0.438 nan 8.380 nan 0.000 0.426 204 D N -0.742 119.690 120.400 0.054 0.000 2.117 204 D HA -0.089 5.312 4.640 1.267 0.000 0.197 204 D C 1.953 178.247 176.300 -0.010 0.000 0.987 204 D CA 0.712 54.722 54.000 0.017 0.000 0.829 204 D CB -0.267 40.531 40.800 -0.002 0.000 0.961 204 D HN 0.093 nan 8.370 nan 0.000 0.460 205 V N 0.938 120.829 119.914 -0.038 0.000 2.358 205 V HA -0.222 4.658 4.120 1.267 0.000 0.246 205 V C 2.264 178.269 176.094 -0.149 0.000 1.047 205 V CA 1.417 63.661 62.300 -0.093 0.000 1.035 205 V CB -0.511 31.252 31.823 -0.100 0.000 0.658 205 V HN 0.322 nan 8.190 nan 0.000 0.452 206 H N 0.765 119.820 119.070 -0.027 0.000 2.353 206 H HA -0.150 5.166 4.556 1.267 0.000 0.298 206 H C 2.408 177.669 175.328 -0.112 0.000 1.103 206 H CA 1.772 57.789 56.048 -0.052 0.000 1.293 206 H CB -0.084 29.674 29.762 -0.007 0.000 1.372 206 H HN 0.427 nan 8.280 nan 0.000 0.501 207 K N -0.012 120.420 120.400 0.054 0.000 2.097 207 K HA -0.108 4.972 4.320 1.267 0.000 0.205 207 K C 2.345 178.925 176.600 -0.033 0.000 1.050 207 K CA 0.861 57.151 56.287 0.005 0.000 0.938 207 K CB -0.054 32.453 32.500 0.012 0.000 0.718 207 K HN 0.188 nan 8.250 nan 0.000 0.442 208 M N 1.295 120.863 119.600 -0.053 0.000 2.117 208 M HA -0.237 5.003 4.480 1.267 0.000 0.262 208 M C 2.200 178.453 176.300 -0.079 0.000 1.065 208 M CA 1.687 56.966 55.300 -0.035 0.000 1.114 208 M CB -0.052 32.555 32.600 0.012 0.000 1.361 208 M HN -0.037 nan 8.290 nan 0.000 0.408 209 K N -0.042 120.176 120.400 -0.303 0.000 2.032 209 K HA -0.227 4.854 4.320 1.267 0.000 0.209 209 K C 1.911 178.421 176.600 -0.150 0.000 1.048 209 K CA 1.926 57.956 56.287 -0.429 0.000 0.927 209 K CB -0.165 31.767 32.500 -0.945 0.000 0.712 209 K HN 0.516 nan 8.250 nan 0.000 0.441 210 Q N 0.094 119.833 119.800 -0.102 0.000 2.096 210 Q HA -0.227 4.874 4.340 1.267 0.000 0.204 210 Q C 2.185 178.173 176.000 -0.021 0.000 0.982 210 Q CA 1.877 57.654 55.803 -0.044 0.000 0.850 210 Q CB 0.010 28.730 28.738 -0.030 0.000 0.901 210 Q HN 0.468 nan 8.270 nan 0.000 0.422 211 Q N -0.242 119.549 119.800 -0.015 0.000 2.187 211 Q HA -0.066 5.035 4.340 1.267 0.000 0.199 211 Q C 0.130 176.140 176.000 0.018 0.000 0.957 211 Q CA 0.736 56.541 55.803 0.003 0.000 0.857 211 Q CB 0.489 29.230 28.738 0.005 0.000 0.929 211 Q HN 0.326 nan 8.270 nan 0.000 0.453 212 Q N -0.780 119.038 119.800 0.030 0.000 3.230 212 Q HA 0.176 5.276 4.340 1.267 0.000 0.303 212 Q C -2.297 173.759 176.000 0.094 0.000 0.884 212 Q CA -1.408 54.432 55.803 0.062 0.000 0.859 212 Q CB 1.428 30.215 28.738 0.081 0.000 1.432 212 Q HN 0.040 nan 8.270 nan 0.000 0.403 213 P HA -0.194 nan 4.420 nan 0.000 0.215 213 P C 1.352 178.725 177.300 0.120 0.000 1.153 213 P CA 0.972 64.121 63.100 0.081 0.000 0.853 213 P CB 0.368 32.094 31.700 0.043 0.000 0.788 214 V N -0.342 119.626 119.914 0.089 0.000 2.358 214 V HA -0.245 4.636 4.120 1.267 0.000 0.246 214 V C 2.703 178.853 176.094 0.094 0.000 1.047 214 V CA 1.804 64.153 62.300 0.081 0.000 1.035 214 V CB -1.240 30.616 31.823 0.055 0.000 0.658 214 V HN 0.156 nan 8.190 nan 0.000 0.452 215 Q N -0.775 119.085 119.800 0.100 0.000 2.084 215 Q HA -0.231 4.869 4.340 1.267 0.000 0.202 215 Q C 2.173 178.246 176.000 0.122 0.000 0.978 215 Q CA 2.078 57.938 55.803 0.094 0.000 0.844 215 Q CB -0.193 28.597 28.738 0.086 0.000 0.898 215 Q HN 0.616 nan 8.270 nan 0.000 0.426 216 F N 1.317 121.290 119.950 0.040 0.000 2.134 216 F HA -0.197 5.090 4.527 1.266 0.000 0.299 216 F C 2.193 178.051 175.800 0.096 0.000 1.097 216 F CA 1.683 59.715 58.000 0.054 0.000 1.264 216 F CB -0.032 38.965 39.000 -0.005 0.000 1.001 216 F HN -0.016 nan 8.300 nan 0.000 0.479 217 K N 0.804 121.338 120.400 0.224 0.000 2.097 217 K HA -0.152 4.928 4.320 1.267 0.000 0.206 217 K C 2.148 178.810 176.600 0.103 0.000 1.049 217 K CA 1.485 57.872 56.287 0.167 0.000 0.933 217 K CB -0.314 32.271 32.500 0.142 0.000 0.717 217 K HN 0.221 nan 8.250 nan 0.000 0.442 218 R N -0.160 120.373 120.500 0.054 0.000 2.073 218 R HA -0.046 5.054 4.340 1.267 0.000 0.234 218 R C 2.361 178.639 176.300 -0.037 0.000 1.134 218 R CA 1.721 57.833 56.100 0.020 0.000 0.952 218 R CB -0.496 29.814 30.300 0.017 0.000 0.850 218 R HN 0.184 nan 8.270 nan 0.000 0.433 219 L N -0.686 120.481 121.223 -0.094 0.000 2.046 219 L HA -0.228 4.872 4.340 1.267 0.000 0.208 219 L C 2.443 179.120 176.870 -0.321 0.000 1.077 219 L CA 1.407 56.145 54.840 -0.170 0.000 0.747 219 L CB -0.638 41.336 42.059 -0.141 0.000 0.896 219 L HN 0.215 nan 8.230 nan 0.000 0.432 220 Y N 1.246 121.280 120.300 -0.444 0.000 2.128 220 Y HA -0.324 4.986 4.550 1.267 0.000 0.284 220 Y C 2.362 178.140 175.900 -0.204 0.000 1.154 220 Y CA 1.975 59.859 58.100 -0.361 0.000 1.149 220 Y CB -0.165 38.193 38.460 -0.169 0.000 0.976 220 Y HN 0.208 nan 8.280 nan 0.000 0.505 221 D N -0.083 120.303 120.400 -0.024 0.000 2.117 221 D HA -0.184 5.217 4.640 1.267 0.000 0.197 221 D C 1.744 178.015 176.300 -0.049 0.000 0.987 221 D CA 1.327 55.306 54.000 -0.034 0.000 0.829 221 D CB -0.475 40.386 40.800 0.103 0.000 0.961 221 D HN 0.417 nan 8.370 nan 0.000 0.460 222 N N 0.122 118.775 118.700 -0.079 0.000 2.149 222 N HA -0.203 5.297 4.740 1.267 0.000 0.188 222 N C 1.741 177.134 175.510 -0.194 0.000 1.019 222 N CA 0.643 53.638 53.050 -0.091 0.000 0.857 222 N CB -0.612 37.810 38.487 -0.108 0.000 0.997 222 N HN 0.390 nan 8.380 nan 0.000 0.426 223 Y N 1.886 121.883 120.300 -0.505 0.000 2.163 223 Y HA -0.216 5.093 4.550 1.265 0.000 0.288 223 Y C 2.603 178.247 175.900 -0.426 0.000 1.136 223 Y CA 2.262 60.001 58.100 -0.601 0.000 1.147 223 Y CB -0.701 37.032 38.460 -1.210 0.000 0.987 223 Y HN 0.190 nan 8.280 nan 0.000 0.509 224 T N -2.157 112.034 114.554 -0.605 0.000 2.778 224 T HA -0.271 4.839 4.350 1.267 0.000 0.269 224 T C 1.659 176.017 174.700 -0.570 0.000 1.050 224 T CA 1.967 63.707 62.100 -0.601 0.000 1.137 224 T CB -0.785 67.771 68.868 -0.520 0.000 0.860 224 T HN 0.531 nan 8.240 nan 0.000 0.468 225 H N 0.805 119.652 119.070 -0.372 0.000 2.395 225 H HA 0.176 5.493 4.556 1.268 0.000 0.299 225 H C 2.384 177.521 175.328 -0.318 0.000 1.070 225 H CA 1.421 57.301 56.048 -0.280 0.000 1.356 225 H CB -0.151 29.492 29.762 -0.197 0.000 1.401 225 H HN 0.418 nan 8.280 nan 0.000 0.524 226 I N -0.067 120.326 120.570 -0.295 0.000 2.179 226 I HA -0.217 4.713 4.170 1.267 0.000 0.242 226 I C 2.683 178.529 176.117 -0.451 0.000 1.088 226 I CA 0.808 61.928 61.300 -0.301 0.000 1.357 226 I CB -0.196 37.670 38.000 -0.222 0.000 1.051 226 I HN 0.027 nan 8.210 nan 0.000 0.409 227 V N -0.460 119.031 119.914 -0.705 0.000 2.515 227 V HA -0.262 4.618 4.120 1.267 0.000 0.250 227 V C 2.604 178.428 176.094 -0.448 0.000 1.058 227 V CA 2.252 64.161 62.300 -0.651 0.000 1.064 227 V CB 0.099 31.556 31.823 -0.609 0.000 0.675 227 V HN 0.472 nan 8.190 nan 0.000 0.461 228 S N -0.699 114.779 115.700 -0.370 0.000 2.359 228 S HA -0.295 4.935 4.470 1.267 0.000 0.224 228 S C 1.957 176.431 174.600 -0.210 0.000 1.035 228 S CA 2.271 60.320 58.200 -0.253 0.000 1.018 228 S CB -0.269 62.796 63.200 -0.226 0.000 0.876 228 S HN 0.786 nan 8.310 nan 0.000 0.448 229 Q N 0.186 119.862 119.800 -0.206 0.000 2.119 229 Q HA 0.004 5.104 4.340 1.267 0.000 0.201 229 Q C 2.542 178.421 176.000 -0.202 0.000 0.972 229 Q CA 1.274 56.983 55.803 -0.157 0.000 0.847 229 Q CB -0.382 28.286 28.738 -0.116 0.000 0.903 229 Q HN 0.693 nan 8.270 nan 0.000 0.433 230 A N 1.433 124.041 122.820 -0.353 0.000 1.908 230 A HA -0.223 4.857 4.320 1.267 0.000 0.218 230 A C 2.013 179.397 177.584 -0.333 0.000 1.181 230 A CA 1.372 53.113 52.037 -0.494 0.000 0.627 230 A CB -0.400 17.869 19.000 -1.219 0.000 0.818 230 A HN 0.214 nan 8.150 nan 0.000 0.445 231 R N -0.497 119.833 120.500 -0.283 0.000 2.081 231 R HA -0.125 4.976 4.340 1.267 0.000 0.235 231 R C 2.189 178.430 176.300 -0.098 0.000 1.131 231 R CA 1.582 57.579 56.100 -0.172 0.000 0.960 231 R CB -0.335 29.876 30.300 -0.148 0.000 0.856 231 R HN 0.682 nan 8.270 nan 0.000 0.436 232 E N 0.442 120.586 120.200 -0.093 0.000 2.051 232 E HA -0.178 4.933 4.350 1.267 0.000 0.192 232 E C 2.082 178.673 176.600 -0.015 0.000 0.991 232 E CA 1.124 57.497 56.400 -0.046 0.000 0.799 232 E CB -0.128 29.543 29.700 -0.049 0.000 0.748 232 E HN 0.348 nan 8.360 nan 0.000 0.449 233 A N 1.192 123.993 122.820 -0.032 0.000 1.940 233 A HA -0.192 4.889 4.320 1.267 0.000 0.219 233 A C 2.187 179.819 177.584 0.080 0.000 1.176 233 A CA 1.198 53.244 52.037 0.015 0.000 0.631 233 A CB -0.628 18.369 19.000 -0.005 0.000 0.814 233 A HN 0.135 nan 8.150 nan 0.000 0.446 234 L N -1.302 119.940 121.223 0.031 0.000 2.056 234 L HA -0.211 4.889 4.340 1.267 0.000 0.207 234 L C 2.885 179.945 176.870 0.316 0.000 1.078 234 L CA 1.730 56.636 54.840 0.109 0.000 0.749 234 L CB -0.486 41.496 42.059 -0.127 0.000 0.901 234 L HN 0.555 nan 8.230 nan 0.000 0.433 235 Q N 0.344 120.231 119.800 0.145 0.000 2.084 235 Q HA -0.272 4.828 4.340 1.267 0.000 0.202 235 Q C 2.251 178.308 176.000 0.095 0.000 0.978 235 Q CA 1.693 57.564 55.803 0.112 0.000 0.844 235 Q CB 0.073 28.840 28.738 0.047 0.000 0.898 235 Q HN 0.297 nan 8.270 nan 0.000 0.426 236 K N -1.096 119.357 120.400 0.089 0.000 2.155 236 K HA -0.057 5.024 4.320 1.267 0.000 0.203 236 K C 0.629 177.276 176.600 0.079 0.000 1.052 236 K CA 0.929 57.255 56.287 0.065 0.000 0.948 236 K CB 0.054 32.585 32.500 0.050 0.000 0.728 236 K HN 0.435 nan 8.250 nan 0.000 0.448 237 G N 2.170 111.074 108.800 0.173 0.000 2.182 237 G HA2 -0.203 4.518 3.960 1.267 0.000 0.248 237 G HA3 -0.203 4.518 3.960 1.267 0.000 0.248 237 G C -0.564 174.436 174.900 0.166 0.000 1.042 237 G CA 0.326 45.533 45.100 0.179 0.000 0.775 237 G HN 0.451 nan 8.290 nan 0.000 0.501 238 D N 0.346 120.846 120.400 0.166 0.000 2.479 238 D HA 0.394 5.794 4.640 1.267 0.000 0.218 238 D C 1.780 178.167 176.300 0.144 0.000 1.131 238 D CA -0.562 53.510 54.000 0.121 0.000 0.916 238 D CB 0.213 41.060 40.800 0.078 0.000 1.022 238 D HN 0.227 nan 8.370 nan 0.000 0.515 239 L N 2.430 123.752 121.223 0.164 0.000 2.156 239 L HA -0.118 4.983 4.340 1.267 0.000 0.208 239 L C 2.400 179.343 176.870 0.122 0.000 1.095 239 L CA 0.688 55.629 54.840 0.168 0.000 0.770 239 L CB -0.099 42.075 42.059 0.193 0.000 0.914 239 L HN 0.458 nan 8.230 nan 0.000 0.439 240 Q N -0.011 119.848 119.800 0.098 0.000 2.084 240 Q HA -0.225 4.875 4.340 1.267 0.000 0.202 240 Q C 2.471 178.515 176.000 0.074 0.000 0.978 240 Q CA 1.304 57.153 55.803 0.077 0.000 0.844 240 Q CB 0.060 28.834 28.738 0.060 0.000 0.898 240 Q HN 0.229 nan 8.270 nan 0.000 0.426 241 R N 0.387 120.930 120.500 0.071 0.000 2.073 241 R HA -0.132 4.968 4.340 1.267 0.000 0.234 241 R C 2.326 178.677 176.300 0.084 0.000 1.134 241 R CA 1.025 57.162 56.100 0.062 0.000 0.952 241 R CB -0.807 29.520 30.300 0.045 0.000 0.850 241 R HN 0.359 nan 8.270 nan 0.000 0.433 242 L N 0.319 121.603 121.223 0.102 0.000 2.013 242 L HA -0.112 4.989 4.340 1.267 0.000 0.212 242 L C 2.236 179.229 176.870 0.205 0.000 1.073 242 L CA 2.380 57.315 54.840 0.157 0.000 0.753 242 L CB -1.123 41.016 42.059 0.133 0.000 0.890 242 L HN 0.291 nan 8.230 nan 0.000 0.432 243 G N -1.663 107.218 108.800 0.135 0.000 2.446 243 G HA2 -0.376 4.344 3.960 1.267 0.000 0.217 243 G HA3 -0.376 4.344 3.960 1.267 0.000 0.217 243 G C 1.492 176.448 174.900 0.094 0.000 1.168 243 G CA 0.813 45.974 45.100 0.101 0.000 0.771 243 G HN 0.537 nan 8.290 nan 0.000 0.551 244 Q N -0.235 119.619 119.800 0.089 0.000 2.135 244 Q HA -0.043 5.057 4.340 1.267 0.000 0.204 244 Q C 2.493 178.556 176.000 0.105 0.000 0.981 244 Q CA 1.188 57.038 55.803 0.077 0.000 0.856 244 Q CB -0.244 28.530 28.738 0.059 0.000 0.902 244 Q HN 0.523 nan 8.270 nan 0.000 0.425 245 L N -0.407 120.910 121.223 0.156 0.000 2.141 245 L HA -0.146 4.954 4.340 1.267 0.000 0.209 245 L C 2.492 179.558 176.870 0.327 0.000 1.094 245 L CA 0.815 55.799 54.840 0.240 0.000 0.763 245 L CB -0.258 41.951 42.059 0.249 0.000 0.908 245 L HN 0.362 nan 8.230 nan 0.000 0.437 246 M N -0.441 119.279 119.600 0.200 0.000 2.117 246 M HA -0.206 5.035 4.480 1.267 0.000 0.262 246 M C 2.026 178.343 176.300 0.029 0.000 1.065 246 M CA 1.593 56.845 55.300 -0.080 0.000 1.114 246 M CB -0.486 32.030 32.600 -0.140 0.000 1.361 246 M HN 0.284 nan 8.290 nan 0.000 0.408 247 N N 0.817 119.558 118.700 0.067 0.000 2.069 247 N HA -0.118 5.383 4.740 1.267 0.000 0.191 247 N C 1.732 177.322 175.510 0.133 0.000 1.031 247 N CA 1.824 54.927 53.050 0.088 0.000 0.852 247 N CB -0.543 37.982 38.487 0.062 0.000 1.018 247 N HN 0.358 nan 8.380 nan 0.000 0.423 248 A N 1.032 123.925 122.820 0.122 0.000 1.902 248 A HA -0.164 4.916 4.320 1.267 0.000 0.217 248 A C 2.118 179.791 177.584 0.147 0.000 1.181 248 A CA 1.605 53.710 52.037 0.114 0.000 0.623 248 A CB -0.971 18.082 19.000 0.090 0.000 0.818 248 A HN 0.483 nan 8.150 nan 0.000 0.443 249 N N -1.768 117.050 118.700 0.198 0.000 2.120 249 N HA -0.264 5.236 4.740 1.267 0.000 0.188 249 N C 1.833 177.478 175.510 0.225 0.000 1.024 249 N CA 1.400 54.608 53.050 0.263 0.000 0.852 249 N CB -0.217 38.449 38.487 0.298 0.000 1.003 249 N HN 0.705 nan 8.380 nan 0.000 0.424 250 H N 0.388 119.515 119.070 0.095 0.000 2.387 250 H HA -0.103 5.213 4.556 1.266 0.000 0.299 250 H C 1.614 176.994 175.328 0.085 0.000 1.099 250 H CA 1.974 58.069 56.048 0.077 0.000 1.315 250 H CB -0.247 29.541 29.762 0.043 0.000 1.380 250 H HN 0.226 nan 8.280 nan 0.000 0.513 251 D N -0.329 120.132 120.400 0.101 0.000 2.123 251 D HA -0.135 5.266 4.640 1.267 0.000 0.196 251 D C 2.241 178.553 176.300 0.019 0.000 0.992 251 D CA 1.042 55.069 54.000 0.045 0.000 0.833 251 D CB -0.159 40.688 40.800 0.078 0.000 0.954 251 D HN 0.420 nan 8.370 nan 0.000 0.455 252 L N -0.465 120.807 121.223 0.082 0.000 2.093 252 L HA -0.149 4.951 4.340 1.267 0.000 0.208 252 L C 2.560 179.540 176.870 0.182 0.000 1.085 252 L CA 0.524 55.453 54.840 0.149 0.000 0.755 252 L CB -0.242 41.924 42.059 0.179 0.000 0.904 252 L HN 0.205 nan 8.230 nan 0.000 0.435 253 C N -0.183 119.173 119.300 0.094 0.000 2.425 253 C HA -0.125 5.095 4.460 1.267 0.000 0.277 253 C C 2.895 177.796 174.990 -0.149 0.000 1.280 253 C CA 0.593 59.578 59.018 -0.055 0.000 1.744 253 C CB -0.948 26.740 27.740 -0.086 0.000 1.989 253 C HN 0.443 nan 8.230 nan 0.000 0.491 254 R N 0.410 120.789 120.500 -0.202 0.000 2.096 254 R HA -0.149 4.951 4.340 1.267 0.000 0.235 254 R C 2.203 178.463 176.300 -0.068 0.000 1.127 254 R CA 1.257 57.266 56.100 -0.152 0.000 0.968 254 R CB -0.346 29.868 30.300 -0.143 0.000 0.861 254 R HN 0.676 nan 8.270 nan 0.000 0.440 255 Q N 0.545 120.328 119.800 -0.029 0.000 2.297 255 Q HA -0.057 5.043 4.340 1.267 0.000 0.204 255 Q C 1.819 177.826 176.000 0.011 0.000 0.962 255 Q CA 0.945 56.751 55.803 0.005 0.000 0.879 255 Q CB 0.063 28.818 28.738 0.029 0.000 0.947 255 Q HN 0.525 nan 8.270 nan 0.000 0.462 256 I N -2.784 117.776 120.570 -0.016 0.000 3.861 256 I HA 0.222 5.152 4.170 1.267 0.000 0.329 256 I C -0.372 175.684 176.117 -0.101 0.000 1.321 256 I CA -0.110 61.164 61.300 -0.042 0.000 1.126 256 I CB 0.235 38.167 38.000 -0.113 0.000 1.018 256 I HN -0.077 nan 8.210 nan 0.000 0.407 257 D N 1.490 121.838 120.400 -0.087 0.000 2.746 257 D HA -0.159 5.241 4.640 1.267 0.000 0.236 257 D C 0.738 176.967 176.300 -0.118 0.000 1.129 257 D CA 1.108 55.060 54.000 -0.080 0.000 0.691 257 D CB -0.858 39.914 40.800 -0.047 0.000 1.077 257 D HN 0.480 nan 8.370 nan 0.000 0.432 258 V N -2.961 116.855 119.914 -0.163 0.000 3.427 258 V HA 0.428 5.309 4.120 1.267 0.000 0.305 258 V C 1.022 177.075 176.094 -0.069 0.000 1.412 258 V CA 0.473 62.672 62.300 -0.170 0.000 1.086 258 V CB 0.827 32.425 31.823 -0.375 0.000 0.964 258 V HN 0.251 nan 8.190 nan 0.000 0.439 259 S N 0.265 115.927 115.700 -0.065 0.000 2.666 259 S HA 0.786 6.017 4.470 1.267 0.000 0.279 259 S C 0.097 174.709 174.600 0.020 0.000 1.149 259 S CA 0.367 58.564 58.200 -0.006 0.000 1.020 259 S CB 1.431 64.610 63.200 -0.035 0.000 1.127 259 S HN 1.279 nan 8.310 nan 0.000 0.537 260 C N -0.141 119.190 119.300 0.050 0.000 3.295 260 C HA 0.588 5.809 4.460 1.267 0.000 0.341 260 C C 1.260 176.280 174.990 0.051 0.000 1.418 260 C CA -0.835 58.209 59.018 0.042 0.000 1.240 260 C CB 0.588 28.352 27.740 0.041 0.000 1.562 260 C HN 1.052 nan 8.230 nan 0.000 0.457 261 R N 0.578 121.100 120.500 0.037 0.000 2.091 261 R HA -0.141 4.959 4.340 1.267 0.000 0.238 261 R C 1.763 178.082 176.300 0.031 0.000 1.136 261 R CA 2.719 58.838 56.100 0.032 0.000 0.959 261 R CB -0.195 30.118 30.300 0.021 0.000 0.856 261 R HN 0.896 nan 8.270 nan 0.000 0.437 262 E N 0.472 120.689 120.200 0.029 0.000 2.077 262 E HA -0.165 4.945 4.350 1.267 0.000 0.193 262 E C 1.985 178.600 176.600 0.026 0.000 0.989 262 E CA 1.205 57.617 56.400 0.019 0.000 0.800 262 E CB -0.182 29.529 29.700 0.018 0.000 0.746 262 E HN 0.319 nan 8.360 nan 0.000 0.452 263 L N 0.796 122.051 121.223 0.053 0.000 2.083 263 L HA -0.177 4.923 4.340 1.267 0.000 0.209 263 L C 2.262 179.169 176.870 0.061 0.000 1.083 263 L CA 0.949 55.833 54.840 0.073 0.000 0.752 263 L CB -0.300 41.838 42.059 0.132 0.000 0.899 263 L HN 0.091 nan 8.230 nan 0.000 0.433 264 E N -0.442 119.809 120.200 0.084 0.000 2.051 264 E HA -0.218 4.892 4.350 1.267 0.000 0.192 264 E C 2.351 178.964 176.600 0.021 0.000 0.991 264 E CA 1.511 57.957 56.400 0.076 0.000 0.799 264 E CB -0.442 29.311 29.700 0.087 0.000 0.748 264 E HN 0.316 nan 8.360 nan 0.000 0.449 265 S N 0.345 116.054 115.700 0.015 0.000 2.359 265 S HA -0.151 5.080 4.470 1.267 0.000 0.224 265 S C 2.126 176.718 174.600 -0.014 0.000 1.035 265 S CA 1.143 59.343 58.200 0.000 0.000 1.018 265 S CB -0.259 62.938 63.200 -0.006 0.000 0.876 265 S HN 0.178 nan 8.310 nan 0.000 0.448 266 I N 1.928 122.483 120.570 -0.024 0.000 2.142 266 I HA -0.176 4.755 4.170 1.267 0.000 0.240 266 I C 2.525 178.613 176.117 -0.049 0.000 1.078 266 I CA 1.585 62.861 61.300 -0.041 0.000 1.343 266 I CB -0.693 37.283 38.000 -0.041 0.000 1.046 266 I HN 0.383 nan 8.210 nan 0.000 0.405 267 V N -1.289 118.575 119.914 -0.083 0.000 2.392 267 V HA -0.261 4.620 4.120 1.267 0.000 0.249 267 V C 2.381 178.430 176.094 -0.074 0.000 1.059 267 V CA 1.471 63.690 62.300 -0.135 0.000 1.051 267 V CB -0.910 30.704 31.823 -0.349 0.000 0.658 267 V HN 0.400 nan 8.190 nan 0.000 0.455 268 Q N 0.809 120.584 119.800 -0.042 0.000 2.050 268 Q HA -0.138 4.962 4.340 1.267 0.000 0.202 268 Q C 2.457 178.472 176.000 0.025 0.000 0.980 268 Q CA 2.658 58.457 55.803 -0.006 0.000 0.840 268 Q CB -1.134 27.608 28.738 0.006 0.000 0.898 268 Q HN 0.758 nan 8.270 nan 0.000 0.424 269 T N 0.804 115.382 114.554 0.039 0.000 2.746 269 T HA -0.143 4.967 4.350 1.267 0.000 0.267 269 T C 2.113 176.902 174.700 0.148 0.000 1.039 269 T CA 1.274 63.440 62.100 0.110 0.000 1.142 269 T CB -0.423 68.479 68.868 0.056 0.000 0.866 269 T HN 0.319 nan 8.240 nan 0.000 0.444 270 C N 1.314 120.647 119.300 0.056 0.000 2.393 270 C HA -0.098 5.123 4.460 1.267 0.000 0.276 270 C C 2.886 177.919 174.990 0.071 0.000 1.215 270 C CA 0.785 59.834 59.018 0.050 0.000 1.743 270 C CB -0.987 26.753 27.740 -0.000 0.000 2.044 270 C HN 0.556 nan 8.230 nan 0.000 0.464 271 R N -0.108 120.414 120.500 0.036 0.000 2.075 271 R HA -0.107 4.994 4.340 1.267 0.000 0.232 271 R C 2.201 178.512 176.300 0.018 0.000 1.126 271 R CA 1.816 57.929 56.100 0.022 0.000 0.963 271 R CB -0.795 29.506 30.300 0.001 0.000 0.858 271 R HN 0.514 nan 8.270 nan 0.000 0.435 272 T N 0.099 114.665 114.554 0.021 0.000 2.720 272 T HA -0.177 4.933 4.350 1.267 0.000 0.268 272 T C 0.925 175.524 174.700 -0.168 0.000 1.037 272 T CA 1.383 63.443 62.100 -0.066 0.000 1.144 272 T CB -0.227 68.609 68.868 -0.053 0.000 0.864 272 T HN 0.284 nan 8.240 nan 0.000 0.444 273 Y N 0.487 120.776 120.300 -0.019 0.000 2.495 273 Y HA 0.391 5.701 4.550 1.267 0.000 0.293 273 Y C 1.679 177.571 175.900 -0.013 0.000 1.186 273 Y CA -0.110 57.980 58.100 -0.018 0.000 1.266 273 Y CB 0.052 38.498 38.460 -0.023 0.000 1.101 273 Y HN 0.338 nan 8.280 nan 0.000 0.517 274 G N -0.408 108.430 108.800 0.063 0.000 2.144 274 G HA2 -0.186 4.534 3.960 1.267 0.000 0.218 274 G HA3 -0.186 4.534 3.960 1.267 0.000 0.218 274 G C 0.308 175.237 174.900 0.048 0.000 0.988 274 G CA -0.277 44.846 45.100 0.039 0.000 0.659 274 G HN 0.580 nan 8.290 nan 0.000 0.522 275 A N 0.167 123.021 122.820 0.056 0.000 2.546 275 A HA 0.590 5.670 4.320 1.267 0.000 0.243 275 A C 1.703 179.313 177.584 0.043 0.000 1.063 275 A CA 0.664 52.730 52.037 0.050 0.000 0.757 275 A CB 0.133 19.158 19.000 0.041 0.000 0.991 275 A HN 0.859 nan 8.150 nan 0.000 0.503 276 L N 2.281 123.536 121.223 0.054 0.000 2.083 276 L HA 0.035 5.135 4.340 1.267 0.000 0.209 276 L C 1.396 178.295 176.870 0.049 0.000 1.083 276 L CA 1.244 56.117 54.840 0.056 0.000 0.752 276 L CB -0.628 41.476 42.059 0.076 0.000 0.899 276 L HN 0.823 nan 8.230 nan 0.000 0.433 277 G N -1.333 107.493 108.800 0.042 0.000 2.720 277 G HA2 0.688 5.408 3.960 1.267 0.000 0.295 277 G HA3 0.688 5.408 3.960 1.267 0.000 0.295 277 G C -2.038 172.861 174.900 -0.002 0.000 1.437 277 G CA 0.159 45.273 45.100 0.023 0.000 0.886 277 G HN 0.120 nan 8.290 nan 0.000 0.509 278 A N 0.870 123.670 122.820 -0.033 0.000 2.517 278 A HA 0.946 6.026 4.320 1.267 0.000 0.297 278 A C -0.656 176.846 177.584 -0.137 0.000 1.050 278 A CA -0.576 51.419 52.037 -0.070 0.000 0.694 278 A CB 1.841 20.797 19.000 -0.073 0.000 1.277 278 A HN 1.458 nan 8.150 nan 0.000 0.400 279 K N 0.997 121.325 120.400 -0.120 0.000 2.607 279 K HA 0.639 5.719 4.320 1.267 0.000 0.287 279 K C -0.888 175.741 176.600 0.047 0.000 0.996 279 K CA -1.041 55.202 56.287 -0.073 0.000 0.876 279 K CB 0.788 33.325 32.500 0.061 0.000 1.496 279 K HN 1.101 nan 8.250 nan 0.000 0.415 280 L N -0.559 120.822 121.223 0.263 0.000 2.483 280 L HA 0.475 5.576 4.340 1.267 0.000 0.275 280 L C -0.043 176.914 176.870 0.145 0.000 1.220 280 L CA 0.316 55.279 54.840 0.205 0.000 0.833 280 L CB 1.123 43.333 42.059 0.251 0.000 1.102 280 L HN 0.677 nan 8.230 nan 0.000 0.490 281 S N 1.329 117.103 115.700 0.123 0.000 2.707 281 S HA 0.788 6.018 4.470 1.267 0.000 0.303 281 S C 0.025 174.687 174.600 0.103 0.000 1.132 281 S CA 0.295 58.556 58.200 0.103 0.000 1.046 281 S CB 0.175 63.433 63.200 0.096 0.000 1.004 281 S HN 1.774 nan 8.310 nan 0.000 0.483 282 G N 3.706 112.560 108.800 0.090 0.000 2.601 282 G HA2 -0.237 4.483 3.960 1.267 0.000 0.224 282 G HA3 -0.237 4.483 3.960 1.267 0.000 0.224 282 G C 0.805 175.735 174.900 0.050 0.000 1.171 282 G CA 0.226 45.361 45.100 0.058 0.000 1.009 282 G HN 0.759 nan 8.290 nan 0.000 0.589 283 T N 1.983 116.574 114.554 0.061 0.000 2.867 283 T HA 0.350 5.460 4.350 1.267 0.000 0.268 283 T C 1.910 176.779 174.700 0.283 0.000 1.057 283 T CA 2.616 64.792 62.100 0.127 0.000 1.136 283 T CB -1.055 67.870 68.868 0.095 0.000 0.874 283 T HN 2.514 nan 8.240 nan 0.000 0.466 284 G N 1.132 110.038 108.800 0.177 0.000 2.741 284 G HA2 -0.260 4.460 3.960 1.267 0.000 0.222 284 G HA3 -0.260 4.460 3.960 1.267 0.000 0.222 284 G C -0.245 174.719 174.900 0.105 0.000 1.364 284 G CA -0.347 44.835 45.100 0.138 0.000 0.866 284 G HN 0.392 nan 8.290 nan 0.000 0.555 285 R N -1.019 119.524 120.500 0.072 0.000 3.516 285 R HA -0.020 5.080 4.340 1.267 0.000 0.271 285 R C 1.149 177.491 176.300 0.071 0.000 1.098 285 R CA 1.978 58.113 56.100 0.058 0.000 0.732 285 R CB -1.783 28.543 30.300 0.044 0.000 1.152 285 R HN 2.706 nan 8.270 nan 0.000 0.455 286 G N -2.480 106.370 108.800 0.084 0.000 2.265 286 G HA2 0.365 5.085 3.960 1.267 0.000 0.246 286 G HA3 0.365 5.085 3.960 1.267 0.000 0.246 286 G C 0.390 175.358 174.900 0.113 0.000 1.299 286 G CA -0.086 45.071 45.100 0.094 0.000 1.117 286 G HN 1.097 nan 8.290 nan 0.000 0.485 287 G N -0.601 108.277 108.800 0.130 0.000 2.547 287 G HA2 0.201 4.921 3.960 1.267 0.000 0.271 287 G HA3 0.201 4.921 3.960 1.267 0.000 0.271 287 G C 0.511 175.512 174.900 0.168 0.000 1.209 287 G CA 1.359 46.548 45.100 0.148 0.000 0.959 287 G HN 2.403 nan 8.290 nan 0.000 0.563 288 I N -1.392 119.280 120.570 0.170 0.000 2.648 288 I HA 0.887 5.818 4.170 1.267 0.000 0.304 288 I C 0.316 176.518 176.117 0.142 0.000 1.009 288 I CA -0.616 60.797 61.300 0.190 0.000 1.114 288 I CB 2.002 40.156 38.000 0.258 0.000 1.293 288 I HN 1.397 nan 8.210 nan 0.000 0.449 289 A N 4.038 126.929 122.820 0.118 0.000 2.330 289 A HA 0.826 5.906 4.320 1.267 0.000 0.329 289 A C -0.969 176.667 177.584 0.085 0.000 1.135 289 A CA -0.759 51.327 52.037 0.081 0.000 0.817 289 A CB 1.882 20.900 19.000 0.031 0.000 1.269 289 A HN 0.786 nan 8.150 nan 0.000 0.469 290 V N 0.636 120.586 119.914 0.059 0.000 2.588 290 V HA 0.772 5.652 4.120 1.267 0.000 0.304 290 V C -0.175 175.935 176.094 0.026 0.000 1.042 290 V CA 0.093 62.432 62.300 0.065 0.000 0.877 290 V CB 1.441 33.310 31.823 0.076 0.000 0.996 290 V HN 1.647 nan 8.190 nan 0.000 0.425 291 A N 6.075 128.918 122.820 0.039 0.000 2.350 291 A HA 0.863 5.944 4.320 1.267 0.000 0.324 291 A C -1.277 176.343 177.584 0.060 0.000 1.118 291 A CA -0.648 51.407 52.037 0.030 0.000 0.783 291 A CB 1.597 20.610 19.000 0.021 0.000 1.236 291 A HN 1.153 nan 8.150 nan 0.000 0.457 292 L N 2.300 123.559 121.223 0.060 0.000 2.272 292 L HA 0.761 5.861 4.340 1.267 0.000 0.289 292 L C 0.256 177.188 176.870 0.104 0.000 1.032 292 L CA 0.016 54.912 54.840 0.093 0.000 0.810 292 L CB 1.040 43.151 42.059 0.087 0.000 1.205 292 L HN 0.875 nan 8.230 nan 0.000 0.422 293 A N 3.848 126.752 122.820 0.140 0.000 2.306 293 A HA 0.758 5.839 4.320 1.267 0.000 0.330 293 A C 0.848 178.527 177.584 0.158 0.000 1.146 293 A CA -0.010 52.099 52.037 0.121 0.000 0.827 293 A CB 1.214 20.271 19.000 0.095 0.000 1.178 293 A HN 1.056 nan 8.150 nan 0.000 0.490 294 A N 0.619 123.498 122.820 0.100 0.000 2.067 294 A HA 0.395 5.475 4.320 1.267 0.000 0.217 294 A C 1.167 178.803 177.584 0.086 0.000 1.156 294 A CA 1.606 53.709 52.037 0.109 0.000 0.683 294 A CB -0.511 18.528 19.000 0.065 0.000 0.808 294 A HN 1.913 nan 8.150 nan 0.000 0.455 295 S N -3.747 111.906 115.700 -0.080 0.000 2.672 295 S HA 0.454 5.684 4.470 1.267 0.000 0.271 295 S C 0.595 174.741 174.600 -0.757 0.000 1.171 295 S CA 0.305 58.246 58.200 -0.431 0.000 0.817 295 S CB 0.792 63.858 63.200 -0.225 0.000 1.150 295 S HN 0.087 nan 8.310 nan 0.000 0.478 296 S N 0.012 115.122 115.700 -0.984 0.000 2.371 296 S HA -0.038 5.192 4.470 1.267 0.000 0.224 296 S C 1.062 175.519 174.600 -0.238 0.000 1.029 296 S CA 1.764 59.612 58.200 -0.585 0.000 0.978 296 S CB -0.960 62.010 63.200 -0.382 0.000 0.833 296 S HN 0.705 nan 8.310 nan 0.000 0.466 297 D N 1.105 121.392 120.400 -0.189 0.000 2.144 297 D HA -0.063 5.337 4.640 1.267 0.000 0.199 297 D C 2.154 178.413 176.300 -0.068 0.000 0.984 297 D CA 1.011 54.953 54.000 -0.095 0.000 0.834 297 D CB -0.211 40.546 40.800 -0.071 0.000 0.955 297 D HN 0.483 nan 8.370 nan 0.000 0.465 298 Q N -0.330 119.423 119.800 -0.080 0.000 2.230 298 Q HA -0.027 5.073 4.340 1.267 0.000 0.202 298 Q C 2.079 178.069 176.000 -0.016 0.000 0.963 298 Q CA 0.474 56.258 55.803 -0.032 0.000 0.866 298 Q CB 0.122 28.846 28.738 -0.022 0.000 0.931 298 Q HN 0.170 nan 8.270 nan 0.000 0.452 299 R N 0.769 121.244 120.500 -0.041 0.000 2.092 299 R HA -0.152 4.948 4.340 1.267 0.000 0.231 299 R C 1.125 177.415 176.300 -0.016 0.000 1.119 299 R CA 1.546 57.641 56.100 -0.008 0.000 0.970 299 R CB 0.126 30.433 30.300 0.012 0.000 0.864 299 R HN 0.179 nan 8.270 nan 0.000 0.440 300 D N 0.498 120.880 120.400 -0.028 0.000 2.123 300 D HA -0.162 5.238 4.640 1.267 0.000 0.196 300 D C 1.715 177.995 176.300 -0.032 0.000 0.992 300 D CA 1.683 55.666 54.000 -0.029 0.000 0.833 300 D CB -0.300 40.484 40.800 -0.027 0.000 0.954 300 D HN 0.405 nan 8.370 nan 0.000 0.455 301 A N 0.410 123.226 122.820 -0.007 0.000 1.930 301 A HA -0.111 4.969 4.320 1.267 0.000 0.217 301 A C 2.363 179.938 177.584 -0.016 0.000 1.175 301 A CA 0.833 52.884 52.037 0.024 0.000 0.627 301 A CB -0.630 18.422 19.000 0.087 0.000 0.815 301 A HN 0.200 nan 8.150 nan 0.000 0.443 302 I N -0.572 119.993 120.570 -0.007 0.000 2.202 302 I HA -0.193 4.737 4.170 1.267 0.000 0.242 302 I C 2.328 178.352 176.117 -0.155 0.000 1.091 302 I CA 1.006 62.280 61.300 -0.044 0.000 1.368 302 I CB -0.374 37.632 38.000 0.010 0.000 1.058 302 I HN 0.136 nan 8.210 nan 0.000 0.410 303 V N 0.883 120.726 119.914 -0.117 0.000 2.287 303 V HA -0.313 4.568 4.120 1.267 0.000 0.248 303 V C 2.495 178.478 176.094 -0.185 0.000 1.053 303 V CA 1.853 64.070 62.300 -0.139 0.000 1.027 303 V CB -0.729 31.037 31.823 -0.096 0.000 0.646 303 V HN 0.368 nan 8.190 nan 0.000 0.447 304 K N 0.039 120.331 120.400 -0.179 0.000 2.044 304 K HA -0.191 4.890 4.320 1.267 0.000 0.210 304 K C 2.238 178.618 176.600 -0.366 0.000 1.049 304 K CA 1.732 57.897 56.287 -0.204 0.000 0.927 304 K CB -0.737 31.682 32.500 -0.136 0.000 0.713 304 K HN 0.578 nan 8.250 nan 0.000 0.443 305 G N 1.110 109.504 108.800 -0.677 0.000 2.418 305 G HA2 -0.216 4.505 3.960 1.267 0.000 0.217 305 G HA3 -0.216 4.505 3.960 1.267 0.000 0.217 305 G C 1.513 175.998 174.900 -0.691 0.000 1.158 305 G CA 0.520 44.786 45.100 -1.391 0.000 0.771 305 G HN 0.105 nan 8.290 nan 0.000 0.545 306 L N -0.063 120.903 121.223 -0.429 0.000 2.017 306 L HA -0.046 5.054 4.340 1.267 0.000 0.208 306 L C 2.982 179.723 176.870 -0.213 0.000 1.073 306 L CA 1.344 56.033 54.840 -0.251 0.000 0.745 306 L CB -0.290 41.650 42.059 -0.200 0.000 0.894 306 L HN 0.146 nan 8.230 nan 0.000 0.432 307 K N -0.168 120.104 120.400 -0.213 0.000 2.063 307 K HA -0.166 4.914 4.320 1.267 0.000 0.208 307 K C 2.167 178.680 176.600 -0.145 0.000 1.048 307 K CA 1.482 57.668 56.287 -0.169 0.000 0.928 307 K CB -0.234 32.177 32.500 -0.149 0.000 0.713 307 K HN 0.314 nan 8.250 nan 0.000 0.442 308 A N 1.047 123.769 122.820 -0.163 0.000 1.898 308 A HA -0.067 5.013 4.320 1.267 0.000 0.214 308 A C 1.667 179.201 177.584 -0.083 0.000 1.183 308 A CA 1.226 53.195 52.037 -0.113 0.000 0.622 308 A CB 0.145 19.081 19.000 -0.106 0.000 0.824 308 A HN 0.034 nan 8.150 nan 0.000 0.444 309 K N -2.148 118.193 120.400 -0.098 0.000 2.402 309 K HA 0.197 5.277 4.320 1.267 0.000 0.203 309 K C -0.343 176.234 176.600 -0.038 0.000 1.077 309 K CA 0.149 56.416 56.287 -0.033 0.000 1.051 309 K CB 0.123 32.655 32.500 0.053 0.000 0.907 309 K HN 0.300 nan 8.250 nan 0.000 0.554 310 C N 4.616 123.870 119.300 -0.077 0.000 2.409 310 C HA 0.383 5.604 4.460 1.267 0.000 0.297 310 C C -1.563 173.370 174.990 -0.094 0.000 1.083 310 C CA -2.007 56.968 59.018 -0.073 0.000 1.515 310 C CB 0.438 28.131 27.740 -0.079 0.000 1.869 310 C HN 0.156 nan 8.230 nan 0.000 0.413 311 P HA -0.070 nan 4.420 nan 0.000 0.223 311 P C 0.920 178.155 177.300 -0.108 0.000 1.151 311 P CA 1.417 64.461 63.100 -0.094 0.000 0.787 311 P CB 0.387 32.045 31.700 -0.069 0.000 0.788 312 E N 0.567 120.715 120.200 -0.087 0.000 2.274 312 E HA 0.030 5.140 4.350 1.267 0.000 0.194 312 E C 1.242 177.772 176.600 -0.117 0.000 0.996 312 E CA 0.468 56.818 56.400 -0.083 0.000 0.840 312 E CB -0.849 28.823 29.700 -0.047 0.000 0.772 312 E HN 0.190 nan 8.360 nan 0.000 0.491 313 A N 1.509 124.244 122.820 -0.142 0.000 2.981 313 A HA 0.024 5.104 4.320 1.267 0.000 0.280 313 A C 1.085 178.497 177.584 -0.287 0.000 1.743 313 A CA -0.052 51.873 52.037 -0.188 0.000 1.430 313 A CB -0.137 18.756 19.000 -0.178 0.000 1.085 313 A HN -0.047 nan 8.150 nan 0.000 0.597 314 K N 0.632 120.817 120.400 -0.358 0.000 2.057 314 K HA -0.033 5.048 4.320 1.267 0.000 0.206 314 K C -0.567 175.436 176.600 -0.994 0.000 1.050 314 K CA 1.287 57.169 56.287 -0.675 0.000 0.935 314 K CB -0.071 31.972 32.500 -0.762 0.000 0.715 314 K HN 0.676 nan 8.250 nan 0.000 0.439 315 F N 0.126 119.845 119.950 -0.385 0.000 2.547 315 F HA 0.443 5.731 4.527 1.268 0.000 0.316 315 F C -0.213 174.945 175.800 -1.071 0.000 1.121 315 F CA -0.945 56.634 58.000 -0.702 0.000 0.911 315 F CB 1.415 39.958 39.000 -0.761 0.000 1.179 315 F HN -0.266 nan 8.300 nan 0.000 0.443 316 I N 3.160 123.224 120.570 -0.843 0.000 2.447 316 I HA 0.353 5.283 4.170 1.267 0.000 0.287 316 I C -1.376 174.331 176.117 -0.683 0.000 1.023 316 I CA -0.564 60.328 61.300 -0.680 0.000 1.083 316 I CB 1.412 39.201 38.000 -0.351 0.000 1.245 316 I HN 0.459 nan 8.210 nan 0.000 0.434 317 W N 4.868 126.041 121.300 -0.213 0.000 2.736 317 W HA 0.510 5.933 4.660 1.271 0.000 0.335 317 W C -0.310 175.941 176.519 -0.445 0.000 1.059 317 W CA -0.916 56.159 57.345 -0.449 0.000 1.226 317 W CB 1.582 30.494 29.460 -0.914 0.000 1.416 317 W HN 0.286 nan 8.180 nan 0.000 0.505 318 R N 2.496 122.917 120.500 -0.133 0.000 2.198 318 R HA 0.440 5.540 4.340 1.267 0.000 0.339 318 R C -0.844 175.457 176.300 0.002 0.000 1.020 318 R CA -0.251 55.831 56.100 -0.031 0.000 0.864 318 R CB 0.738 31.068 30.300 0.050 0.000 1.105 318 R HN 0.444 nan 8.270 nan 0.000 0.463 319 Y N 0.421 120.814 120.300 0.155 0.000 2.549 319 Y HA 0.447 5.761 4.550 1.274 0.000 0.339 319 Y C 0.518 176.471 175.900 0.088 0.000 1.053 319 Y CA -1.125 57.039 58.100 0.106 0.000 1.105 319 Y CB 2.856 41.369 38.460 0.088 0.000 1.258 319 Y HN 0.353 nan 8.280 nan 0.000 0.478 320 T N 1.697 116.390 114.554 0.232 0.000 2.916 320 T HA 0.406 5.516 4.350 1.267 0.000 0.298 320 T C -1.238 173.477 174.700 0.026 0.000 1.031 320 T CA -0.690 61.460 62.100 0.083 0.000 0.993 320 T CB 1.607 70.503 68.868 0.047 0.000 1.045 320 T HN 0.257 nan 8.240 nan 0.000 0.454 321 V N 3.278 123.184 119.914 -0.014 0.000 2.328 321 V HA 0.397 5.277 4.120 1.267 0.000 0.278 321 V C 0.051 176.127 176.094 -0.030 0.000 1.021 321 V CA -0.787 61.501 62.300 -0.021 0.000 0.838 321 V CB 1.263 33.087 31.823 0.001 0.000 0.999 321 V HN 0.733 nan 8.190 nan 0.000 0.447 322 Q N 7.322 127.098 119.800 -0.041 0.000 2.327 322 Q HA 0.354 5.455 4.340 1.267 0.000 0.254 322 Q C -2.288 173.715 176.000 0.005 0.000 0.952 322 Q CA -1.482 54.301 55.803 -0.034 0.000 0.884 322 Q CB 1.073 29.789 28.738 -0.037 0.000 1.224 322 Q HN 0.464 nan 8.270 nan 0.000 0.422 323 P HA -0.020 nan 4.420 nan 0.000 0.267 323 P C -0.399 176.911 177.300 0.016 0.000 1.200 323 P CA 0.238 63.354 63.100 0.027 0.000 0.772 323 P CB 0.975 32.644 31.700 -0.052 0.000 0.855 324 S N 0.336 116.060 115.700 0.040 0.000 2.478 324 S HA 0.238 5.469 4.470 1.267 0.000 0.222 324 S C 0.848 175.453 174.600 0.009 0.000 1.008 324 S CA 0.572 58.788 58.200 0.026 0.000 0.928 324 S CB 0.025 63.253 63.200 0.046 0.000 0.781 324 S HN 0.760 nan 8.310 nan 0.000 0.518 325 A N 0.393 123.209 122.820 -0.006 0.000 2.527 325 A HA 0.879 5.959 4.320 1.267 0.000 0.293 325 A C -0.260 177.302 177.584 -0.035 0.000 1.117 325 A CA -0.473 51.554 52.037 -0.016 0.000 0.723 325 A CB 0.790 19.783 19.000 -0.012 0.000 1.313 325 A HN 0.329 nan 8.150 nan 0.000 0.411 326 A N 0.000 122.803 122.820 -0.028 0.000 2.254 326 A HA 0.000 5.080 4.320 1.267 0.000 0.244 326 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 326 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486