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 2dcn_1_I DATA FIRST_RESID 2 DATA SEQUENCE AKLITLGEIL IEFNALSPGP LRHVSYFEKH VAGSEANYCV AFIKQGNECG DATA SEQUENCE IIAKVGDDEF GYNAIEWLRG QGVDVSHMKI DPSAPTGIFF IQRHYPVPLK DATA SEQUENCE SESIYYRKGS AGSKLSPEDV DEEYVKSADL VHSSGITLAI SSTAKEAVYK DATA SEQUENCE AFEIASNRSF DTNIRLKLWS AEEAKREILK LLSKFHLKFL ITDTDDSKII DATA SEQUENCE LGESDPDKAA KAFSDYAEII VMKLGPKGAI VYYDGKKYYS SGYQVPVEDV DATA SEQUENCE TGAGDALGGT FLSLYYKGFE MEKALDYAIV ASTLNVMIRG DQENLPTTKD DATA SEQUENCE IETFLREM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.052 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 3 K N 1.161 121.527 120.400 -0.056 0.000 2.307 3 K HA 0.594 4.915 4.320 0.002 0.000 0.263 3 K C -1.506 174.916 176.600 -0.297 0.000 0.973 3 K CA -0.649 55.586 56.287 -0.087 0.000 0.846 3 K CB 1.227 33.671 32.500 -0.093 0.000 1.100 3 K HN 0.735 nan 8.250 nan 0.000 0.438 4 L N 6.157 127.066 121.223 -0.523 0.000 2.289 4 L HA 0.483 4.824 4.340 0.002 0.000 0.285 4 L C -1.105 175.514 176.870 -0.418 0.000 1.049 4 L CA -0.113 54.276 54.840 -0.751 0.000 0.804 4 L CB 0.868 41.952 42.059 -1.625 0.000 1.195 4 L HN 0.575 nan 8.230 nan 0.000 0.428 5 I N 4.155 124.535 120.570 -0.316 0.000 2.404 5 I HA 0.452 4.623 4.170 0.002 0.000 0.293 5 I C -0.042 176.008 176.117 -0.112 0.000 0.992 5 I CA -0.441 60.732 61.300 -0.211 0.000 1.149 5 I CB 2.057 39.865 38.000 -0.319 0.000 1.315 5 I HN 0.737 nan 8.210 nan 0.000 0.446 6 T N 4.209 118.736 114.554 -0.046 0.000 2.885 6 T HA 0.784 5.136 4.350 0.002 0.000 0.285 6 T C -0.769 173.935 174.700 0.007 0.000 1.019 6 T CA -0.775 61.330 62.100 0.008 0.000 1.010 6 T CB 1.653 70.541 68.868 0.033 0.000 1.022 6 T HN 0.213 nan 8.240 nan 0.000 0.466 7 L N 2.009 123.217 121.223 -0.025 0.000 2.356 7 L HA 0.890 5.232 4.340 0.002 0.000 0.277 7 L C 0.640 177.466 176.870 -0.073 0.000 0.996 7 L CA 0.154 54.967 54.840 -0.045 0.000 0.822 7 L CB 1.616 43.628 42.059 -0.079 0.000 1.256 7 L HN 1.300 nan 8.230 nan 0.000 0.413 8 G N 1.664 110.432 108.800 -0.053 0.000 2.325 8 G HA2 0.298 4.259 3.960 0.002 0.000 0.295 8 G HA3 0.298 4.259 3.960 0.002 0.000 0.295 8 G C -1.852 173.016 174.900 -0.054 0.000 1.274 8 G CA -0.644 44.412 45.100 -0.074 0.000 0.857 8 G HN 0.426 nan 8.290 nan 0.000 0.499 9 E N 0.026 120.184 120.200 -0.069 0.000 2.113 9 E HA 0.526 4.877 4.350 0.002 0.000 0.273 9 E C -0.235 176.349 176.600 -0.027 0.000 0.924 9 E CA -0.632 55.736 56.400 -0.054 0.000 0.764 9 E CB 0.862 30.510 29.700 -0.087 0.000 1.104 9 E HN 0.364 nan 8.360 nan 0.000 0.406 10 I N 5.464 126.036 120.570 0.003 0.000 2.496 10 I HA 0.136 4.308 4.170 0.002 0.000 0.285 10 I C -0.158 175.980 176.117 0.035 0.000 1.080 10 I CA -0.006 61.310 61.300 0.027 0.000 1.404 10 I CB 0.431 38.455 38.000 0.040 0.000 1.403 10 I HN 0.401 nan 8.210 nan 0.000 0.539 11 L N 6.383 127.642 121.223 0.060 0.000 2.354 11 L HA 0.526 4.867 4.340 0.002 0.000 0.269 11 L C -0.579 176.316 176.870 0.042 0.000 1.005 11 L CA -1.043 53.864 54.840 0.112 0.000 0.819 11 L CB 2.012 44.218 42.059 0.246 0.000 1.311 11 L HN 0.339 nan 8.230 nan 0.000 0.423 12 I N 1.853 122.367 120.570 -0.093 0.000 2.371 12 I HA 0.197 4.368 4.170 0.002 0.000 0.290 12 I C 0.312 176.067 176.117 -0.603 0.000 1.028 12 I CA -0.001 61.042 61.300 -0.428 0.000 1.345 12 I CB 1.038 38.604 38.000 -0.724 0.000 1.407 12 I HN 0.684 nan 8.210 nan 0.000 0.501 13 E N 6.245 125.958 120.200 -0.811 0.000 2.175 13 E HA 0.387 4.738 4.350 0.002 0.000 0.278 13 E C -1.627 174.246 176.600 -1.212 0.000 0.969 13 E CA -0.466 55.265 56.400 -1.115 0.000 0.796 13 E CB 0.882 30.136 29.700 -0.745 0.000 1.104 13 E HN 0.326 nan 8.360 nan 0.000 0.395 14 F N 3.663 123.138 119.950 -0.792 0.000 2.325 14 F HA 0.292 4.820 4.527 0.002 0.000 0.369 14 F C 0.195 175.960 175.800 -0.057 0.000 1.095 14 F CA -0.748 56.971 58.000 -0.467 0.000 1.082 14 F CB 1.006 39.498 39.000 -0.847 0.000 1.289 14 F HN 0.426 nan 8.300 nan 0.000 0.462 15 N N 1.870 120.645 118.700 0.126 0.000 2.425 15 N HA 0.588 5.329 4.740 0.002 0.000 0.268 15 N C -0.379 175.180 175.510 0.082 0.000 0.991 15 N CA -0.460 52.655 53.050 0.108 0.000 0.931 15 N CB 0.884 39.417 38.487 0.078 0.000 1.130 15 N HN 0.687 nan 8.380 nan 0.000 0.493 16 A N 3.207 126.027 122.820 -0.000 0.000 2.548 16 A HA -0.010 4.311 4.320 0.002 0.000 0.247 16 A C 1.066 178.504 177.584 -0.244 0.000 1.067 16 A CA -0.143 51.666 52.037 -0.380 0.000 0.757 16 A CB 0.095 18.956 19.000 -0.231 0.000 0.996 16 A HN 0.812 nan 8.150 nan 0.000 0.504 17 L N 2.524 123.573 121.223 -0.289 0.000 2.376 17 L HA 0.030 4.371 4.340 0.002 0.000 0.219 17 L C 1.294 178.108 176.870 -0.093 0.000 1.133 17 L CA 1.916 56.680 54.840 -0.126 0.000 0.816 17 L CB -0.569 41.448 42.059 -0.069 0.000 0.933 17 L HN 0.821 nan 8.230 nan 0.000 0.449 18 S N -2.417 113.213 115.700 -0.117 0.000 2.599 18 S HA 0.762 5.233 4.470 0.002 0.000 0.294 18 S C -2.753 171.810 174.600 -0.062 0.000 1.094 18 S CA -1.497 56.666 58.200 -0.061 0.000 0.931 18 S CB 1.550 64.731 63.200 -0.032 0.000 1.093 18 S HN -0.174 nan 8.310 nan 0.000 0.488 19 P HA 0.653 nan 4.420 nan 0.000 0.274 19 P C 0.486 177.797 177.300 0.019 0.000 1.256 19 P CA 0.479 63.593 63.100 0.023 0.000 0.795 19 P CB 0.156 31.938 31.700 0.137 0.000 1.038 20 G N -0.301 108.529 108.800 0.050 0.000 2.525 20 G HA2 -0.003 3.958 3.960 0.002 0.000 0.685 20 G HA3 -0.003 3.958 3.960 0.002 0.000 0.685 20 G C -3.170 171.573 174.900 -0.261 0.000 1.290 20 G CA -0.984 44.021 45.100 -0.158 0.000 0.915 20 G HN 0.496 nan 8.290 nan 0.000 0.548 21 P HA 0.318 nan 4.420 nan 0.000 0.271 21 P C 0.997 178.211 177.300 -0.143 0.000 1.216 21 P CA -0.399 62.498 63.100 -0.338 0.000 0.776 21 P CB 1.062 32.494 31.700 -0.446 0.000 0.881 22 L N 3.398 124.597 121.223 -0.040 0.000 2.187 22 L HA -0.154 4.187 4.340 0.002 0.000 0.213 22 L C 2.717 179.559 176.870 -0.046 0.000 1.100 22 L CA 1.684 56.542 54.840 0.030 0.000 0.765 22 L CB -1.338 40.772 42.059 0.084 0.000 0.904 22 L HN 0.487 nan 8.230 nan 0.000 0.437 23 R N -1.353 119.042 120.500 -0.177 0.000 2.200 23 R HA -0.166 4.175 4.340 0.002 0.000 0.234 23 R C 0.895 176.955 176.300 -0.399 0.000 1.127 23 R CA 1.870 57.778 56.100 -0.319 0.000 0.989 23 R CB -0.669 29.361 30.300 -0.451 0.000 0.869 23 R HN 0.463 nan 8.270 nan 0.000 0.459 24 H N -0.473 118.563 119.070 -0.057 0.000 2.674 24 H HA 0.323 4.880 4.556 0.002 0.000 0.274 24 H C -0.769 174.529 175.328 -0.049 0.000 1.121 24 H CA -0.659 55.356 56.048 -0.056 0.000 1.132 24 H CB 1.282 30.998 29.762 -0.075 0.000 1.606 24 H HN -0.102 nan 8.280 nan 0.000 0.558 25 V N 1.017 120.952 119.914 0.035 0.000 2.407 25 V HA 0.086 4.208 4.120 0.002 0.000 0.278 25 V C 0.606 176.695 176.094 -0.008 0.000 1.037 25 V CA 0.100 62.380 62.300 -0.033 0.000 0.900 25 V CB 1.794 33.529 31.823 -0.147 0.000 0.983 25 V HN 0.343 nan 8.190 nan 0.000 0.459 26 S N 2.942 118.608 115.700 -0.057 0.000 2.511 26 S HA 0.293 4.764 4.470 0.002 0.000 0.214 26 S C -0.212 174.109 174.600 -0.465 0.000 0.997 26 S CA 0.216 58.295 58.200 -0.202 0.000 0.908 26 S CB 0.097 63.135 63.200 -0.271 0.000 0.803 26 S HN 0.670 nan 8.310 nan 0.000 0.504 27 Y N 0.110 120.337 120.300 -0.122 0.000 2.409 27 Y HA 0.593 5.144 4.550 0.002 0.000 0.343 27 Y C -0.855 174.808 175.900 -0.395 0.000 0.973 27 Y CA -1.239 56.805 58.100 -0.094 0.000 1.064 27 Y CB 1.067 39.488 38.460 -0.065 0.000 1.207 27 Y HN -0.041 nan 8.280 nan 0.000 0.452 28 F N 1.181 121.238 119.950 0.178 0.000 2.529 28 F HA 0.347 4.875 4.527 0.002 0.000 0.320 28 F C -0.172 175.700 175.800 0.119 0.000 1.118 28 F CA -1.082 57.012 58.000 0.158 0.000 0.915 28 F CB 1.978 41.105 39.000 0.212 0.000 1.161 28 F HN 0.393 nan 8.300 nan 0.000 0.445 29 E N 3.988 124.270 120.200 0.136 0.000 2.134 29 E HA 0.195 4.546 4.350 0.002 0.000 0.278 29 E C -0.751 175.672 176.600 -0.295 0.000 0.959 29 E CA -0.742 55.622 56.400 -0.060 0.000 0.783 29 E CB 1.018 30.677 29.700 -0.069 0.000 1.095 29 E HN 0.535 nan 8.360 nan 0.000 0.399 30 K N 4.266 124.406 120.400 -0.433 0.000 2.276 30 K HA 0.146 4.467 4.320 0.002 0.000 0.283 30 K C -1.037 174.973 176.600 -0.983 0.000 1.044 30 K CA -0.223 55.628 56.287 -0.728 0.000 0.944 30 K CB 0.514 32.706 32.500 -0.514 0.000 1.012 30 K HN 0.573 nan 8.250 nan 0.000 0.472 31 H N 1.406 120.102 119.070 -0.622 0.000 2.895 31 H HA 0.250 4.807 4.556 0.002 0.000 0.373 31 H C -1.001 173.954 175.328 -0.622 0.000 1.174 31 H CA -0.737 54.964 56.048 -0.579 0.000 1.144 31 H CB 1.896 31.399 29.762 -0.432 0.000 1.793 31 H HN 0.243 nan 8.280 nan 0.000 0.551 32 V N 1.573 121.128 119.914 -0.598 0.000 2.406 32 V HA 0.606 4.728 4.120 0.002 0.000 0.272 32 V C 0.494 176.431 176.094 -0.262 0.000 1.043 32 V CA -0.078 61.924 62.300 -0.496 0.000 0.915 32 V CB 0.512 31.907 31.823 -0.714 0.000 0.988 32 V HN 0.961 nan 8.190 nan 0.000 0.466 33 A N 3.552 126.328 122.820 -0.073 0.000 4.208 33 A HA 1.037 5.358 4.320 0.002 0.000 0.243 33 A C 0.219 177.860 177.584 0.095 0.000 0.946 33 A CA -0.367 51.707 52.037 0.062 0.000 0.652 33 A CB 0.859 19.971 19.000 0.187 0.000 1.617 33 A HN 2.225 nan 8.150 nan 0.000 0.824 34 G N -1.183 107.677 108.800 0.099 0.000 3.190 34 G HA2 0.241 4.203 3.960 0.002 0.000 0.686 34 G HA3 0.241 4.203 3.960 0.002 0.000 0.686 34 G C 0.546 175.475 174.900 0.048 0.000 1.033 34 G CA 0.668 45.782 45.100 0.023 0.000 0.797 34 G HN 1.943 nan 8.290 nan 0.000 0.567 35 S N 0.971 116.689 115.700 0.030 0.000 2.365 35 S HA -0.155 4.317 4.470 0.002 0.000 0.225 35 S C 2.167 176.901 174.600 0.222 0.000 1.039 35 S CA 2.547 60.818 58.200 0.117 0.000 1.033 35 S CB -0.143 63.106 63.200 0.081 0.000 0.887 35 S HN 0.754 nan 8.310 nan 0.000 0.447 36 E N 1.172 121.446 120.200 0.124 0.000 2.106 36 E HA 0.107 4.458 4.350 0.002 0.000 0.192 36 E C 2.308 178.997 176.600 0.149 0.000 0.984 36 E CA 1.111 57.588 56.400 0.128 0.000 0.806 36 E CB -0.610 29.115 29.700 0.042 0.000 0.750 36 E HN 0.581 nan 8.360 nan 0.000 0.458 37 A N 1.280 124.173 122.820 0.122 0.000 1.902 37 A HA -0.230 4.092 4.320 0.002 0.000 0.217 37 A C 1.805 179.483 177.584 0.155 0.000 1.181 37 A CA 1.698 53.815 52.037 0.133 0.000 0.623 37 A CB -0.560 18.515 19.000 0.125 0.000 0.818 37 A HN 0.164 nan 8.150 nan 0.000 0.443 38 N N -0.936 117.853 118.700 0.149 0.000 2.069 38 N HA -0.178 4.564 4.740 0.002 0.000 0.191 38 N C 1.518 177.077 175.510 0.081 0.000 1.031 38 N CA 1.726 54.842 53.050 0.110 0.000 0.852 38 N CB -0.743 37.787 38.487 0.071 0.000 1.018 38 N HN 0.627 nan 8.380 nan 0.000 0.423 39 Y N 1.095 121.399 120.300 0.007 0.000 2.128 39 Y HA -0.246 4.305 4.550 0.002 0.000 0.284 39 Y C 2.738 178.635 175.900 -0.005 0.000 1.154 39 Y CA 1.019 59.093 58.100 -0.044 0.000 1.149 39 Y CB -0.698 37.660 38.460 -0.169 0.000 0.976 39 Y HN 0.093 nan 8.280 nan 0.000 0.505 40 C N -1.163 118.235 119.300 0.163 0.000 2.393 40 C HA -0.200 4.261 4.460 0.002 0.000 0.276 40 C C 2.793 177.864 174.990 0.135 0.000 1.215 40 C CA 1.267 60.352 59.018 0.113 0.000 1.743 40 C CB -1.220 26.577 27.740 0.094 0.000 2.044 40 C HN 0.382 nan 8.230 nan 0.000 0.464 41 V N 1.100 121.084 119.914 0.116 0.000 2.358 41 V HA -0.169 3.952 4.120 0.002 0.000 0.246 41 V C 2.664 178.796 176.094 0.063 0.000 1.047 41 V CA 2.123 64.474 62.300 0.086 0.000 1.035 41 V CB -1.269 30.620 31.823 0.110 0.000 0.658 41 V HN 0.611 nan 8.190 nan 0.000 0.452 42 A N -0.628 122.221 122.820 0.049 0.000 1.933 42 A HA -0.228 4.093 4.320 0.002 0.000 0.218 42 A C 2.113 179.714 177.584 0.030 0.000 1.175 42 A CA 1.915 53.953 52.037 0.001 0.000 0.628 42 A CB -0.697 18.258 19.000 -0.076 0.000 0.814 42 A HN 0.496 nan 8.150 nan 0.000 0.444 43 F N -0.118 119.792 119.950 -0.066 0.000 2.102 43 F HA -0.117 4.411 4.527 0.002 0.000 0.298 43 F C 1.976 177.739 175.800 -0.060 0.000 1.105 43 F CA 1.760 59.721 58.000 -0.065 0.000 1.239 43 F CB -0.159 38.811 39.000 -0.049 0.000 0.991 43 F HN 0.229 nan 8.300 nan 0.000 0.474 44 I N 0.274 120.942 120.570 0.163 0.000 2.361 44 I HA -0.284 3.888 4.170 0.002 0.000 0.251 44 I C 2.069 178.165 176.117 -0.036 0.000 1.133 44 I CA 1.235 62.569 61.300 0.058 0.000 1.413 44 I CB -0.314 37.727 38.000 0.068 0.000 1.073 44 I HN -0.008 nan 8.210 nan 0.000 0.424 45 K N 0.294 120.668 120.400 -0.043 0.000 2.360 45 K HA -0.135 4.186 4.320 0.002 0.000 0.201 45 K C 1.439 177.980 176.600 -0.098 0.000 1.046 45 K CA 0.824 57.074 56.287 -0.061 0.000 0.945 45 K CB -0.068 32.403 32.500 -0.048 0.000 0.750 45 K HN 0.449 nan 8.250 nan 0.000 0.464 46 Q N -0.815 118.885 119.800 -0.167 0.000 2.319 46 Q HA 0.126 4.467 4.340 0.002 0.000 0.202 46 Q C 0.856 176.723 176.000 -0.223 0.000 0.896 46 Q CA 0.422 56.088 55.803 -0.228 0.000 0.942 46 Q CB 0.839 29.364 28.738 -0.354 0.000 1.083 46 Q HN 0.437 nan 8.270 nan 0.000 0.510 47 G N 0.912 109.610 108.800 -0.170 0.000 2.134 47 G HA2 -0.187 3.775 3.960 0.002 0.000 0.209 47 G HA3 -0.187 3.775 3.960 0.002 0.000 0.209 47 G C 0.068 174.894 174.900 -0.124 0.000 0.993 47 G CA -0.167 44.862 45.100 -0.119 0.000 0.669 47 G HN 0.250 nan 8.290 nan 0.000 0.519 48 N N 0.329 118.920 118.700 -0.183 0.000 2.671 48 N HA 0.555 5.296 4.740 0.002 0.000 0.303 48 N C 0.220 175.777 175.510 0.078 0.000 1.277 48 N CA -0.049 52.941 53.050 -0.100 0.000 0.933 48 N CB 0.989 39.282 38.487 -0.323 0.000 1.190 48 N HN 0.688 nan 8.380 nan 0.000 0.600 49 E N -0.967 119.340 120.200 0.178 0.000 2.232 49 E HA 0.703 5.055 4.350 0.002 0.000 0.264 49 E C -0.632 176.082 176.600 0.190 0.000 0.973 49 E CA -0.860 55.635 56.400 0.158 0.000 0.849 49 E CB 1.509 31.262 29.700 0.087 0.000 1.198 49 E HN 0.696 nan 8.360 nan 0.000 0.407 50 C N -1.075 118.288 119.300 0.105 0.000 3.307 50 C HA 0.931 5.392 4.460 0.002 0.000 0.333 50 C C -0.051 174.979 174.990 0.067 0.000 1.291 50 C CA -0.175 58.852 59.018 0.014 0.000 1.273 50 C CB 0.724 28.450 27.740 -0.023 0.000 1.580 50 C HN 1.018 nan 8.230 nan 0.000 0.481 51 G N 0.155 109.000 108.800 0.075 0.000 2.642 51 G HA2 0.776 4.737 3.960 0.002 0.000 0.293 51 G HA3 0.776 4.737 3.960 0.002 0.000 0.293 51 G C -1.970 173.014 174.900 0.141 0.000 1.341 51 G CA -0.713 44.501 45.100 0.189 0.000 0.916 51 G HN 1.281 nan 8.290 nan 0.000 0.474 52 I N 0.293 120.956 120.570 0.155 0.000 2.465 52 I HA 0.551 4.722 4.170 0.002 0.000 0.291 52 I C -0.808 175.395 176.117 0.144 0.000 1.014 52 I CA -1.307 60.063 61.300 0.117 0.000 1.093 52 I CB 1.688 39.737 38.000 0.082 0.000 1.267 52 I HN 0.309 nan 8.210 nan 0.000 0.431 53 I N 8.038 128.682 120.570 0.123 0.000 2.291 53 I HA 0.641 4.813 4.170 0.002 0.000 0.290 53 I C -0.061 176.084 176.117 0.047 0.000 1.050 53 I CA 0.002 61.364 61.300 0.104 0.000 1.245 53 I CB 0.910 38.975 38.000 0.109 0.000 1.405 53 I HN 0.647 nan 8.210 nan 0.000 0.478 54 A N 6.314 129.155 122.820 0.036 0.000 2.604 54 A HA 0.658 4.979 4.320 0.002 0.000 0.295 54 A C -1.324 176.261 177.584 0.001 0.000 1.067 54 A CA -0.811 51.233 52.037 0.012 0.000 0.683 54 A CB 1.892 20.901 19.000 0.015 0.000 1.281 54 A HN 0.582 nan 8.150 nan 0.000 0.407 55 K N 0.962 121.357 120.400 -0.008 0.000 2.323 55 K HA 0.688 5.009 4.320 0.002 0.000 0.259 55 K C -0.676 175.914 176.600 -0.016 0.000 0.947 55 K CA -0.523 55.755 56.287 -0.016 0.000 0.819 55 K CB 1.661 34.153 32.500 -0.013 0.000 1.109 55 K HN 1.086 nan 8.250 nan 0.000 0.429 56 V N 0.282 120.177 119.914 -0.032 0.000 3.103 56 V HA 0.791 4.912 4.120 0.002 0.000 0.318 56 V C 0.280 176.355 176.094 -0.031 0.000 1.114 56 V CA -0.834 61.451 62.300 -0.025 0.000 1.020 56 V CB 1.406 33.205 31.823 -0.040 0.000 1.085 56 V HN 0.791 nan 8.190 nan 0.000 0.446 57 G N -0.112 108.690 108.800 0.003 0.000 2.572 57 G HA2 0.341 4.302 3.960 0.002 0.000 0.261 57 G HA3 0.341 4.302 3.960 0.002 0.000 0.261 57 G C -0.449 174.445 174.900 -0.009 0.000 1.197 57 G CA -0.082 45.026 45.100 0.015 0.000 0.870 57 G HN 0.979 nan 8.290 nan 0.000 0.548 58 D N 0.358 120.778 120.400 0.032 0.000 2.688 58 D HA 0.277 4.918 4.640 0.002 0.000 0.228 58 D C -0.309 176.088 176.300 0.161 0.000 1.116 58 D CA -0.334 53.733 54.000 0.112 0.000 1.023 58 D CB -0.269 40.593 40.800 0.102 0.000 1.100 58 D HN 0.423 nan 8.370 nan 0.000 0.487 59 D N -1.037 119.477 120.400 0.190 0.000 2.643 59 D HA 0.149 4.790 4.640 0.002 0.000 0.283 59 D C 0.852 177.256 176.300 0.172 0.000 1.242 59 D CA -0.609 53.460 54.000 0.116 0.000 0.863 59 D CB 0.640 41.446 40.800 0.009 0.000 1.382 59 D HN -0.218 nan 8.370 nan 0.000 0.444 60 E N 0.029 120.217 120.200 -0.020 0.000 2.085 60 E HA -0.085 4.266 4.350 0.002 0.000 0.194 60 E C 1.792 178.476 176.600 0.140 0.000 0.994 60 E CA 1.191 57.593 56.400 0.003 0.000 0.801 60 E CB -0.334 29.264 29.700 -0.170 0.000 0.743 60 E HN 0.566 nan 8.360 nan 0.000 0.453 61 F N 0.555 120.569 119.950 0.108 0.000 2.171 61 F HA -0.128 4.400 4.527 0.002 0.000 0.300 61 F C 2.533 178.364 175.800 0.052 0.000 1.090 61 F CA 0.507 58.550 58.000 0.073 0.000 1.293 61 F CB -0.433 38.613 39.000 0.077 0.000 1.013 61 F HN 0.136 nan 8.300 nan 0.000 0.486 62 G N -0.572 108.353 108.800 0.209 0.000 2.421 62 G HA2 -0.281 3.681 3.960 0.002 0.000 0.216 62 G HA3 -0.281 3.681 3.960 0.002 0.000 0.216 62 G C 1.250 176.123 174.900 -0.045 0.000 1.171 62 G CA 0.708 45.827 45.100 0.032 0.000 0.775 62 G HN 0.316 nan 8.290 nan 0.000 0.543 63 Y N 0.530 120.879 120.300 0.082 0.000 2.293 63 Y HA -0.077 4.474 4.550 0.002 0.000 0.291 63 Y C 2.677 178.635 175.900 0.098 0.000 1.137 63 Y CA 1.273 59.416 58.100 0.071 0.000 1.202 63 Y CB -0.328 38.159 38.460 0.045 0.000 0.990 63 Y HN 0.273 nan 8.280 nan 0.000 0.537 64 N N -0.101 118.750 118.700 0.251 0.000 2.043 64 N HA -0.274 4.468 4.740 0.002 0.000 0.193 64 N C 2.094 177.713 175.510 0.182 0.000 1.037 64 N CA 1.194 54.367 53.050 0.204 0.000 0.851 64 N CB -0.243 38.363 38.487 0.198 0.000 1.027 64 N HN 0.327 nan 8.380 nan 0.000 0.422 65 A N 0.991 123.890 122.820 0.132 0.000 1.892 65 A HA -0.186 4.136 4.320 0.002 0.000 0.218 65 A C 2.158 179.836 177.584 0.156 0.000 1.188 65 A CA 1.417 53.526 52.037 0.120 0.000 0.631 65 A CB -0.876 18.164 19.000 0.067 0.000 0.822 65 A HN 0.398 nan 8.150 nan 0.000 0.447 66 I N -0.583 120.045 120.570 0.096 0.000 2.142 66 I HA -0.281 3.890 4.170 0.002 0.000 0.240 66 I C 2.593 178.785 176.117 0.125 0.000 1.078 66 I CA 1.872 63.217 61.300 0.075 0.000 1.343 66 I CB -0.493 37.506 38.000 -0.001 0.000 1.046 66 I HN 0.430 nan 8.210 nan 0.000 0.405 67 E N 0.051 120.350 120.200 0.166 0.000 2.051 67 E HA -0.270 4.081 4.350 0.002 0.000 0.192 67 E C 1.973 178.674 176.600 0.169 0.000 0.991 67 E CA 1.525 58.019 56.400 0.157 0.000 0.799 67 E CB -0.348 29.456 29.700 0.173 0.000 0.748 67 E HN 0.610 nan 8.360 nan 0.000 0.449 68 W N 1.737 123.062 121.300 0.043 0.000 2.333 68 W HA -0.215 4.447 4.660 0.002 0.000 0.316 68 W C 1.717 178.255 176.519 0.031 0.000 1.215 68 W CA 1.333 58.699 57.345 0.035 0.000 1.278 68 W CB -0.316 29.163 29.460 0.032 0.000 1.154 68 W HN 0.072 nan 8.180 nan 0.000 0.486 69 L N 0.242 121.579 121.223 0.191 0.000 2.056 69 L HA -0.189 4.153 4.340 0.002 0.000 0.207 69 L C 2.897 179.757 176.870 -0.017 0.000 1.078 69 L CA 1.447 56.332 54.840 0.076 0.000 0.749 69 L CB -1.068 41.080 42.059 0.148 0.000 0.901 69 L HN -0.078 nan 8.230 nan 0.000 0.433 70 R N 0.497 121.004 120.500 0.011 0.000 2.096 70 R HA -0.183 4.158 4.340 0.002 0.000 0.240 70 R C 2.206 178.472 176.300 -0.057 0.000 1.139 70 R CA 1.771 57.866 56.100 -0.009 0.000 0.952 70 R CB -0.561 29.748 30.300 0.015 0.000 0.854 70 R HN 0.420 nan 8.270 nan 0.000 0.436 71 G N 0.074 108.813 108.800 -0.102 0.000 2.432 71 G HA2 -0.233 3.728 3.960 0.002 0.000 0.219 71 G HA3 -0.233 3.728 3.960 0.002 0.000 0.219 71 G C 1.222 175.990 174.900 -0.219 0.000 1.135 71 G CA 0.222 45.226 45.100 -0.160 0.000 0.767 71 G HN 0.354 nan 8.290 nan 0.000 0.550 72 Q N -0.217 119.413 119.800 -0.283 0.000 2.435 72 Q HA 0.114 4.456 4.340 0.002 0.000 0.207 72 Q C 1.829 177.759 176.000 -0.116 0.000 0.956 72 Q CA 0.818 56.472 55.803 -0.249 0.000 0.917 72 Q CB 0.363 28.924 28.738 -0.296 0.000 0.997 72 Q HN 0.596 nan 8.270 nan 0.000 0.497 73 G N 0.322 109.076 108.800 -0.078 0.000 2.159 73 G HA2 -0.222 3.739 3.960 0.002 0.000 0.227 73 G HA3 -0.222 3.739 3.960 0.002 0.000 0.227 73 G C 0.160 175.062 174.900 0.003 0.000 0.986 73 G CA 0.085 45.167 45.100 -0.031 0.000 0.651 73 G HN 0.189 nan 8.290 nan 0.000 0.523 74 V N 1.482 121.400 119.914 0.006 0.000 2.555 74 V HA 0.347 4.468 4.120 0.002 0.000 0.286 74 V C 0.768 176.891 176.094 0.047 0.000 1.044 74 V CA -0.222 62.103 62.300 0.042 0.000 1.026 74 V CB 1.554 33.409 31.823 0.054 0.000 0.981 74 V HN 0.374 nan 8.190 nan 0.000 0.480 75 D N 3.975 124.419 120.400 0.074 0.000 2.363 75 D HA 0.054 4.695 4.640 0.002 0.000 0.263 75 D C 0.737 177.076 176.300 0.066 0.000 1.258 75 D CA 0.027 54.074 54.000 0.079 0.000 0.907 75 D CB 1.281 42.169 40.800 0.146 0.000 1.107 75 D HN 0.417 nan 8.370 nan 0.000 0.495 76 V N 1.556 121.480 119.914 0.017 0.000 3.483 76 V HA 0.073 4.194 4.120 0.002 0.000 0.301 76 V C 1.669 177.717 176.094 -0.077 0.000 1.389 76 V CA 0.536 62.834 62.300 -0.004 0.000 1.101 76 V CB -0.422 31.403 31.823 0.003 0.000 0.971 76 V HN 0.477 nan 8.190 nan 0.000 0.434 77 S N -0.068 115.540 115.700 -0.154 0.000 2.474 77 S HA -0.105 4.366 4.470 0.002 0.000 0.235 77 S C 1.432 175.691 174.600 -0.568 0.000 0.997 77 S CA 1.163 59.157 58.200 -0.343 0.000 0.949 77 S CB -0.810 62.142 63.200 -0.412 0.000 0.766 77 S HN 0.790 nan 8.310 nan 0.000 0.517 78 H N 0.043 118.973 119.070 -0.233 0.000 2.542 78 H HA 0.432 4.989 4.556 0.002 0.000 0.283 78 H C 0.086 175.354 175.328 -0.101 0.000 1.059 78 H CA -0.187 55.718 56.048 -0.237 0.000 1.162 78 H CB 0.004 29.472 29.762 -0.490 0.000 1.539 78 H HN 0.446 nan 8.280 nan 0.000 0.543 79 M N 1.174 120.758 119.600 -0.028 0.000 2.247 79 M HA 0.176 4.658 4.480 0.002 0.000 0.326 79 M C 0.197 176.472 176.300 -0.042 0.000 1.134 79 M CA 0.147 55.436 55.300 -0.018 0.000 1.136 79 M CB 0.895 33.478 32.600 -0.028 0.000 1.454 79 M HN -0.193 nan 8.290 nan 0.000 0.467 80 K N 2.437 122.817 120.400 -0.033 0.000 2.259 80 K HA 0.608 4.929 4.320 0.002 0.000 0.249 80 K C -1.077 175.489 176.600 -0.058 0.000 0.942 80 K CA -0.458 55.805 56.287 -0.040 0.000 0.816 80 K CB 1.838 34.326 32.500 -0.019 0.000 1.155 80 K HN 0.607 nan 8.250 nan 0.000 0.428 81 I N 1.571 122.102 120.570 -0.065 0.000 2.321 81 I HA 0.093 4.264 4.170 0.002 0.000 0.291 81 I C 0.169 176.266 176.117 -0.033 0.000 0.998 81 I CA -0.357 60.897 61.300 -0.076 0.000 1.227 81 I CB 1.165 39.102 38.000 -0.104 0.000 1.368 81 I HN 0.317 nan 8.210 nan 0.000 0.466 82 D N 9.081 129.467 120.400 -0.024 0.000 2.317 82 D HA 0.224 4.866 4.640 0.002 0.000 0.234 82 D C -1.731 174.574 176.300 0.007 0.000 1.112 82 D CA -1.703 52.294 54.000 -0.005 0.000 0.840 82 D CB 2.226 43.025 40.800 -0.002 0.000 1.078 82 D HN 0.258 nan 8.370 nan 0.000 0.486 83 P HA -0.060 nan 4.420 nan 0.000 0.231 83 P C 1.095 178.407 177.300 0.020 0.000 1.168 83 P CA 0.454 63.567 63.100 0.022 0.000 0.779 83 P CB 0.413 32.126 31.700 0.021 0.000 0.844 84 S N -0.244 115.465 115.700 0.016 0.000 2.356 84 S HA 0.260 4.731 4.470 0.002 0.000 0.219 84 S C 1.337 175.950 174.600 0.021 0.000 1.036 84 S CA 0.236 58.446 58.200 0.016 0.000 0.965 84 S CB -0.972 62.235 63.200 0.012 0.000 0.864 84 S HN 0.178 nan 8.310 nan 0.000 0.471 85 A N 3.344 126.177 122.820 0.022 0.000 2.295 85 A HA 0.746 5.067 4.320 0.002 0.000 0.318 85 A C -2.637 174.973 177.584 0.042 0.000 1.134 85 A CA -2.043 50.012 52.037 0.030 0.000 0.827 85 A CB 0.301 19.316 19.000 0.025 0.000 1.136 85 A HN 0.361 nan 8.150 nan 0.000 0.493 86 P HA 0.277 nan 4.420 nan 0.000 0.279 86 P C -0.352 177.012 177.300 0.106 0.000 1.252 86 P CA -0.163 62.989 63.100 0.087 0.000 0.811 86 P CB 0.577 32.341 31.700 0.106 0.000 1.035 87 T N 1.052 115.691 114.554 0.142 0.000 2.928 87 T HA 0.288 4.639 4.350 0.002 0.000 0.305 87 T C 1.030 175.838 174.700 0.181 0.000 1.035 87 T CA 0.399 62.592 62.100 0.155 0.000 1.145 87 T CB -0.037 68.953 68.868 0.203 0.000 0.963 87 T HN 0.541 nan 8.240 nan 0.000 0.545 88 G N 1.915 110.794 108.800 0.132 0.000 2.483 88 G HA2 0.563 4.524 3.960 0.002 0.000 0.248 88 G HA3 0.563 4.524 3.960 0.002 0.000 0.248 88 G C -0.190 174.816 174.900 0.177 0.000 1.248 88 G CA -0.707 44.483 45.100 0.150 0.000 0.838 88 G HN 0.912 nan 8.290 nan 0.000 0.566 89 I N -1.010 119.707 120.570 0.244 0.000 3.074 89 I HA 0.949 5.121 4.170 0.002 0.000 0.310 89 I C -1.243 175.130 176.117 0.427 0.000 1.153 89 I CA -1.483 59.953 61.300 0.227 0.000 0.993 89 I CB 2.731 40.795 38.000 0.107 0.000 1.237 89 I HN 0.533 nan 8.210 nan 0.000 0.443 90 F N 0.907 120.884 119.950 0.045 0.000 2.654 90 F HA 0.769 5.298 4.527 0.002 0.000 0.308 90 F C -2.351 173.392 175.800 -0.095 0.000 1.108 90 F CA -1.357 56.706 58.000 0.106 0.000 0.957 90 F CB 1.142 40.238 39.000 0.159 0.000 1.309 90 F HN 0.360 nan 8.300 nan 0.000 0.446 91 F N 2.542 122.536 119.950 0.073 0.000 2.458 91 F HA 0.730 5.258 4.527 0.002 0.000 0.330 91 F C -0.164 175.656 175.800 0.033 0.000 1.082 91 F CA -0.993 57.007 58.000 -0.001 0.000 0.995 91 F CB 1.923 40.931 39.000 0.013 0.000 1.170 91 F HN 0.371 nan 8.300 nan 0.000 0.478 92 I N 2.049 122.745 120.570 0.211 0.000 2.389 92 I HA 0.281 4.452 4.170 0.002 0.000 0.288 92 I C -0.674 175.563 176.117 0.199 0.000 0.999 92 I CA -0.693 60.712 61.300 0.176 0.000 1.129 92 I CB 1.813 39.865 38.000 0.087 0.000 1.288 92 I HN 0.535 nan 8.210 nan 0.000 0.444 93 Q N 7.012 126.911 119.800 0.165 0.000 2.278 93 Q HA 0.477 4.818 4.340 0.002 0.000 0.257 93 Q C -1.028 175.018 176.000 0.076 0.000 0.928 93 Q CA -0.687 55.195 55.803 0.132 0.000 0.932 93 Q CB 1.238 30.066 28.738 0.150 0.000 1.221 93 Q HN 0.572 nan 8.270 nan 0.000 0.434 94 R N 2.459 122.963 120.500 0.007 0.000 2.445 94 R HA 0.300 4.641 4.340 0.002 0.000 0.308 94 R C -0.572 175.697 176.300 -0.051 0.000 0.961 94 R CA -0.671 55.344 56.100 -0.141 0.000 0.862 94 R CB 0.964 31.042 30.300 -0.370 0.000 1.144 94 R HN 0.954 nan 8.270 nan 0.000 0.447 95 H N -0.606 118.532 119.070 0.113 0.000 2.958 95 H HA -0.288 4.269 4.556 0.002 0.000 0.274 95 H C -1.149 174.280 175.328 0.169 0.000 1.184 95 H CA 0.938 57.052 56.048 0.111 0.000 1.143 95 H CB -1.164 28.654 29.762 0.092 0.000 1.297 95 H HN 0.597 nan 8.280 nan 0.000 0.356 96 Y N 0.234 120.611 120.300 0.128 0.000 2.401 96 Y HA 0.304 4.856 4.550 0.002 0.000 0.330 96 Y C -2.409 173.535 175.900 0.073 0.000 1.071 96 Y CA -2.283 55.872 58.100 0.092 0.000 1.049 96 Y CB 1.680 40.188 38.460 0.080 0.000 1.239 96 Y HN -0.232 nan 8.280 nan 0.000 0.437 97 P HA 0.052 nan 4.420 nan 0.000 0.249 97 P C -0.704 176.428 177.300 -0.279 0.000 1.229 97 P CA 0.543 63.190 63.100 -0.755 0.000 0.788 97 P CB 0.571 31.891 31.700 -0.633 0.000 1.072 98 V N 2.424 122.284 119.914 -0.090 0.000 2.357 98 V HA 0.304 4.425 4.120 0.002 0.000 0.284 98 V C -2.326 173.798 176.094 0.050 0.000 1.018 98 V CA -2.331 59.957 62.300 -0.019 0.000 0.841 98 V CB 1.218 33.043 31.823 0.003 0.000 0.991 98 V HN -0.094 nan 8.190 nan 0.000 0.437 99 P HA 0.169 nan 4.420 nan 0.000 0.266 99 P C 0.870 178.163 177.300 -0.011 0.000 1.193 99 P CA 0.281 63.381 63.100 0.000 0.000 0.770 99 P CB 0.310 31.985 31.700 -0.043 0.000 0.836 100 L N -2.468 118.672 121.223 -0.138 0.000 5.174 100 L HA -0.296 4.045 4.340 0.002 0.000 0.420 100 L C 0.584 177.562 176.870 0.181 0.000 0.973 100 L CA 1.304 56.120 54.840 -0.040 0.000 1.381 100 L CB -1.349 40.685 42.059 -0.042 0.000 1.819 100 L HN 0.507 nan 8.230 nan 0.000 0.645 101 K N 0.018 120.553 120.400 0.225 0.000 2.258 101 K HA 0.776 5.097 4.320 0.002 0.000 0.236 101 K C -0.193 176.518 176.600 0.185 0.000 1.008 101 K CA -0.501 55.891 56.287 0.174 0.000 0.869 101 K CB 2.232 34.796 32.500 0.107 0.000 1.171 101 K HN -0.070 nan 8.250 nan 0.000 0.447 102 S N 0.643 116.414 115.700 0.119 0.000 2.570 102 S HA 0.325 4.797 4.470 0.002 0.000 0.286 102 S C -1.368 173.286 174.600 0.090 0.000 1.099 102 S CA -0.908 57.344 58.200 0.088 0.000 0.913 102 S CB 1.923 65.162 63.200 0.066 0.000 1.085 102 S HN 0.440 nan 8.310 nan 0.000 0.480 103 E N 0.933 121.189 120.200 0.092 0.000 2.222 103 E HA 0.509 4.860 4.350 0.002 0.000 0.267 103 E C -1.176 175.471 176.600 0.080 0.000 0.884 103 E CA -0.632 55.815 56.400 0.077 0.000 0.764 103 E CB 1.906 31.652 29.700 0.078 0.000 1.169 103 E HN 0.376 nan 8.360 nan 0.000 0.413 104 S N 2.181 117.884 115.700 0.005 0.000 2.480 104 S HA 0.406 4.877 4.470 0.002 0.000 0.286 104 S C -0.285 174.139 174.600 -0.294 0.000 1.180 104 S CA -0.565 57.600 58.200 -0.059 0.000 1.075 104 S CB 0.323 63.371 63.200 -0.253 0.000 0.996 104 S HN 0.308 nan 8.310 nan 0.000 0.487 105 I N 3.932 124.459 120.570 -0.072 0.000 2.390 105 I HA 0.304 4.476 4.170 0.002 0.000 0.283 105 I C -1.012 175.170 176.117 0.109 0.000 1.016 105 I CA -0.378 60.910 61.300 -0.020 0.000 1.151 105 I CB 0.439 38.534 38.000 0.158 0.000 1.293 105 I HN 0.509 nan 8.210 nan 0.000 0.458 106 Y N 5.333 125.739 120.300 0.177 0.000 2.299 106 Y HA 0.348 4.899 4.550 0.002 0.000 0.326 106 Y C -0.422 175.481 175.900 0.004 0.000 1.164 106 Y CA -0.359 57.841 58.100 0.166 0.000 1.234 106 Y CB 0.533 39.013 38.460 0.034 0.000 1.219 106 Y HN 0.378 nan 8.280 nan 0.000 0.497 107 Y N 2.872 123.389 120.300 0.361 0.000 2.584 107 Y HA 0.316 4.867 4.550 0.002 0.000 0.358 107 Y C 0.712 176.723 175.900 0.185 0.000 1.028 107 Y CA -0.598 57.645 58.100 0.238 0.000 1.148 107 Y CB 0.594 39.199 38.460 0.241 0.000 1.126 107 Y HN 0.633 nan 8.280 nan 0.000 0.658 108 R N -1.013 119.601 120.500 0.190 0.000 2.544 108 R HA 0.297 4.638 4.340 0.002 0.000 0.303 108 R C -0.372 175.948 176.300 0.033 0.000 0.939 108 R CA -0.425 55.737 56.100 0.104 0.000 1.102 108 R CB 0.348 30.666 30.300 0.029 0.000 1.440 108 R HN 0.064 nan 8.270 nan 0.000 0.532 109 K N 1.560 121.974 120.400 0.023 0.000 2.448 109 K HA 0.128 4.449 4.320 0.002 0.000 0.278 109 K C 0.461 177.073 176.600 0.019 0.000 1.009 109 K CA 1.193 57.479 56.287 -0.002 0.000 0.995 109 K CB 0.727 33.223 32.500 -0.008 0.000 0.917 109 K HN 0.450 nan 8.250 nan 0.000 0.481 110 G N 1.895 110.696 108.800 0.003 0.000 2.187 110 G HA2 -0.329 3.632 3.960 0.002 0.000 0.261 110 G HA3 -0.329 3.632 3.960 0.002 0.000 0.261 110 G C 0.245 175.159 174.900 0.022 0.000 1.000 110 G CA 0.801 45.907 45.100 0.011 0.000 0.718 110 G HN 0.721 nan 8.290 nan 0.000 0.519 111 S N -0.767 114.947 115.700 0.024 0.000 2.589 111 S HA 0.666 5.138 4.470 0.002 0.000 0.265 111 S C 1.879 176.491 174.600 0.020 0.000 1.342 111 S CA 0.479 58.701 58.200 0.037 0.000 1.005 111 S CB 1.551 64.779 63.200 0.047 0.000 0.909 111 S HN 1.676 nan 8.310 nan 0.000 0.555 112 A N 2.012 124.848 122.820 0.028 0.000 1.908 112 A HA 0.076 4.397 4.320 0.002 0.000 0.218 112 A C 2.269 179.853 177.584 -0.000 0.000 1.181 112 A CA 1.860 53.905 52.037 0.013 0.000 0.627 112 A CB -1.917 17.093 19.000 0.017 0.000 0.818 112 A HN 1.231 nan 8.150 nan 0.000 0.445 113 G N -0.115 108.685 108.800 0.000 0.000 2.450 113 G HA2 -0.224 3.738 3.960 0.002 0.000 0.220 113 G HA3 -0.224 3.738 3.960 0.002 0.000 0.220 113 G C 1.855 176.733 174.900 -0.038 0.000 1.130 113 G CA 1.746 46.835 45.100 -0.019 0.000 0.760 113 G HN 0.948 nan 8.290 nan 0.000 0.557 114 S N -0.236 115.440 115.700 -0.040 0.000 2.522 114 S HA 0.117 4.588 4.470 0.002 0.000 0.227 114 S C 1.809 176.383 174.600 -0.042 0.000 0.986 114 S CA 0.811 58.977 58.200 -0.056 0.000 0.929 114 S CB 0.012 63.178 63.200 -0.057 0.000 0.769 114 S HN 0.409 nan 8.310 nan 0.000 0.529 115 K N 0.533 120.917 120.400 -0.027 0.000 2.404 115 K HA 0.283 4.604 4.320 0.002 0.000 0.194 115 K C 0.098 176.687 176.600 -0.019 0.000 1.023 115 K CA -0.339 55.936 56.287 -0.020 0.000 1.094 115 K CB -0.132 32.362 32.500 -0.010 0.000 0.841 115 K HN 0.340 nan 8.250 nan 0.000 0.523 116 L N 2.031 123.240 121.223 -0.024 0.000 2.601 116 L HA -0.090 4.251 4.340 0.002 0.000 0.277 116 L C -0.023 176.834 176.870 -0.021 0.000 1.219 116 L CA 0.795 55.622 54.840 -0.021 0.000 0.915 116 L CB 0.211 42.252 42.059 -0.030 0.000 1.160 116 L HN 0.115 nan 8.230 nan 0.000 0.494 117 S N 3.662 119.355 115.700 -0.011 0.000 2.661 117 S HA 0.691 5.162 4.470 0.002 0.000 0.285 117 S C -2.260 172.341 174.600 0.002 0.000 1.138 117 S CA -1.043 57.152 58.200 -0.008 0.000 0.855 117 S CB 1.606 64.803 63.200 -0.006 0.000 1.136 117 S HN 0.416 nan 8.310 nan 0.000 0.484 118 P HA -0.143 nan 4.420 nan 0.000 0.216 118 P C 1.113 178.427 177.300 0.023 0.000 1.150 118 P CA 1.382 64.492 63.100 0.018 0.000 0.843 118 P CB -0.104 31.608 31.700 0.020 0.000 0.787 119 E N -0.703 119.508 120.200 0.018 0.000 2.472 119 E HA -0.141 4.210 4.350 0.002 0.000 0.200 119 E C 0.677 177.293 176.600 0.027 0.000 1.046 119 E CA 0.890 57.303 56.400 0.021 0.000 0.871 119 E CB -0.841 28.868 29.700 0.015 0.000 0.806 119 E HN 0.376 nan 8.360 nan 0.000 0.533 120 D N 0.891 121.306 120.400 0.026 0.000 2.354 120 D HA 0.039 4.681 4.640 0.002 0.000 0.209 120 D C 0.169 176.503 176.300 0.055 0.000 1.015 120 D CA 0.179 54.200 54.000 0.035 0.000 0.867 120 D CB 0.734 41.548 40.800 0.023 0.000 0.933 120 D HN -0.014 nan 8.370 nan 0.000 0.520 121 V N 1.998 121.942 119.914 0.050 0.000 2.334 121 V HA 0.115 4.237 4.120 0.002 0.000 0.267 121 V C -0.189 175.944 176.094 0.065 0.000 1.040 121 V CA -0.904 61.431 62.300 0.059 0.000 0.866 121 V CB 1.124 32.969 31.823 0.036 0.000 1.019 121 V HN -0.089 nan 8.190 nan 0.000 0.468 122 D N 3.041 123.496 120.400 0.092 0.000 2.280 122 D HA 0.148 4.789 4.640 0.002 0.000 0.243 122 D C 1.131 177.473 176.300 0.071 0.000 1.129 122 D CA -0.232 53.822 54.000 0.089 0.000 0.848 122 D CB 1.222 42.094 40.800 0.121 0.000 1.107 122 D HN 0.632 nan 8.370 nan 0.000 0.471 123 E N 2.956 123.187 120.200 0.051 0.000 2.049 123 E HA -0.307 4.044 4.350 0.002 0.000 0.198 123 E C 1.403 178.017 176.600 0.023 0.000 1.007 123 E CA 1.248 57.668 56.400 0.032 0.000 0.809 123 E CB 0.146 29.865 29.700 0.033 0.000 0.749 123 E HN 0.776 nan 8.360 nan 0.000 0.450 124 E N -0.517 119.709 120.200 0.043 0.000 2.085 124 E HA -0.264 4.087 4.350 0.002 0.000 0.194 124 E C 2.021 178.648 176.600 0.046 0.000 0.994 124 E CA 1.442 57.868 56.400 0.045 0.000 0.801 124 E CB -0.379 29.358 29.700 0.063 0.000 0.743 124 E HN 0.479 nan 8.360 nan 0.000 0.453 125 Y N 0.475 120.712 120.300 -0.104 0.000 2.145 125 Y HA -0.230 4.321 4.550 0.002 0.000 0.286 125 Y C 2.173 177.974 175.900 -0.164 0.000 1.145 125 Y CA 1.532 59.501 58.100 -0.218 0.000 1.148 125 Y CB -0.040 38.103 38.460 -0.527 0.000 0.981 125 Y HN -0.065 nan 8.280 nan 0.000 0.507 126 V N 0.704 120.473 119.914 -0.243 0.000 2.332 126 V HA -0.343 3.779 4.120 0.002 0.000 0.248 126 V C 2.105 178.072 176.094 -0.212 0.000 1.055 126 V CA 2.341 64.477 62.300 -0.272 0.000 1.038 126 V CB -0.635 31.119 31.823 -0.116 0.000 0.651 126 V HN 0.310 nan 8.190 nan 0.000 0.450 127 K N 0.767 121.095 120.400 -0.121 0.000 2.281 127 K HA -0.133 4.188 4.320 0.002 0.000 0.203 127 K C 2.147 178.691 176.600 -0.094 0.000 1.046 127 K CA 1.452 57.691 56.287 -0.079 0.000 0.938 127 K CB -0.245 32.235 32.500 -0.033 0.000 0.737 127 K HN 0.663 nan 8.250 nan 0.000 0.458 128 S N -0.482 115.134 115.700 -0.140 0.000 2.562 128 S HA 0.177 4.648 4.470 0.002 0.000 0.221 128 S C 0.670 175.173 174.600 -0.162 0.000 0.975 128 S CA -0.250 57.879 58.200 -0.119 0.000 0.918 128 S CB 0.171 63.328 63.200 -0.072 0.000 0.772 128 S HN 0.175 nan 8.310 nan 0.000 0.531 129 A N 1.252 123.936 122.820 -0.227 0.000 2.302 129 A HA 0.459 4.780 4.320 0.002 0.000 0.285 129 A C 0.712 178.207 177.584 -0.149 0.000 1.105 129 A CA -0.438 51.465 52.037 -0.224 0.000 0.816 129 A CB 0.430 19.256 19.000 -0.289 0.000 1.067 129 A HN 0.322 nan 8.150 nan 0.000 0.489 130 D N -0.412 119.893 120.400 -0.160 0.000 2.213 130 D HA 0.058 4.699 4.640 0.002 0.000 0.205 130 D C -0.313 175.939 176.300 -0.080 0.000 0.961 130 D CA 1.168 55.103 54.000 -0.108 0.000 0.853 130 D CB 0.253 40.942 40.800 -0.184 0.000 0.967 130 D HN 0.271 nan 8.370 nan 0.000 0.496 131 L N 0.940 122.057 121.223 -0.176 0.000 2.438 131 L HA 0.303 4.644 4.340 0.002 0.000 0.270 131 L C -1.289 175.493 176.870 -0.147 0.000 0.972 131 L CA -0.716 54.068 54.840 -0.093 0.000 0.831 131 L CB 2.357 44.387 42.059 -0.048 0.000 1.273 131 L HN -0.364 nan 8.230 nan 0.000 0.405 132 V N 4.338 124.194 119.914 -0.097 0.000 2.398 132 V HA 0.500 4.621 4.120 0.002 0.000 0.286 132 V C -0.896 175.248 176.094 0.084 0.000 1.026 132 V CA -0.550 61.720 62.300 -0.049 0.000 0.868 132 V CB 1.398 33.195 31.823 -0.043 0.000 0.982 132 V HN 0.897 nan 8.190 nan 0.000 0.443 133 H N 2.813 121.893 119.070 0.017 0.000 2.717 133 H HA 0.807 5.364 4.556 0.002 0.000 0.366 133 H C -0.495 174.844 175.328 0.018 0.000 1.132 133 H CA 0.080 56.143 56.048 0.025 0.000 1.180 133 H CB 2.156 31.806 29.762 -0.187 0.000 1.678 133 H HN 0.703 nan 8.280 nan 0.000 0.537 134 S N 2.012 117.356 115.700 -0.593 0.000 2.843 134 S HA 0.720 5.192 4.470 0.002 0.000 0.301 134 S C -1.489 172.647 174.600 -0.772 0.000 1.206 134 S CA -0.077 57.811 58.200 -0.520 0.000 0.875 134 S CB 0.726 63.741 63.200 -0.309 0.000 1.248 134 S HN 1.024 nan 8.310 nan 0.000 0.555 135 S N -0.801 114.559 115.700 -0.566 0.000 2.638 135 S HA 0.614 5.085 4.470 0.002 0.000 0.274 135 S C 0.986 175.298 174.600 -0.479 0.000 1.157 135 S CA -0.090 57.599 58.200 -0.853 0.000 0.826 135 S CB 0.689 63.587 63.200 -0.504 0.000 1.139 135 S HN 1.206 nan 8.310 nan 0.000 0.474 136 G N 0.414 108.966 108.800 -0.414 0.000 2.470 136 G HA2 -0.037 3.924 3.960 0.002 0.000 0.220 136 G HA3 -0.037 3.924 3.960 0.002 0.000 0.220 136 G C 1.008 175.790 174.900 -0.196 0.000 1.121 136 G CA 0.906 46.072 45.100 0.109 0.000 0.766 136 G HN 0.681 nan 8.290 nan 0.000 0.553 137 I N 0.879 121.289 120.570 -0.266 0.000 2.202 137 I HA -0.145 4.026 4.170 0.002 0.000 0.242 137 I C 2.943 178.839 176.117 -0.369 0.000 1.091 137 I CA 1.522 62.605 61.300 -0.361 0.000 1.368 137 I CB -0.452 37.382 38.000 -0.276 0.000 1.058 137 I HN 0.047 nan 8.210 nan 0.000 0.410 138 T N 1.288 115.686 114.554 -0.261 0.000 2.821 138 T HA -0.067 4.284 4.350 0.002 0.000 0.267 138 T C 1.938 176.522 174.700 -0.193 0.000 1.046 138 T CA 1.094 63.069 62.100 -0.207 0.000 1.139 138 T CB -0.286 68.482 68.868 -0.167 0.000 0.871 138 T HN 0.238 nan 8.240 nan 0.000 0.454 139 L N 0.695 121.822 121.223 -0.160 0.000 2.083 139 L HA -0.047 4.294 4.340 0.002 0.000 0.209 139 L C 2.999 179.680 176.870 -0.314 0.000 1.083 139 L CA 1.234 56.019 54.840 -0.092 0.000 0.752 139 L CB -0.659 41.500 42.059 0.167 0.000 0.899 139 L HN 0.264 nan 8.230 nan 0.000 0.433 140 A N 0.681 123.035 122.820 -0.776 0.000 1.970 140 A HA -0.063 4.258 4.320 0.002 0.000 0.216 140 A C 2.176 179.458 177.584 -0.503 0.000 1.170 140 A CA 0.936 52.349 52.037 -1.040 0.000 0.645 140 A CB -0.479 17.390 19.000 -1.885 0.000 0.816 140 A HN 0.518 nan 8.150 nan 0.000 0.447 141 I N -2.281 118.053 120.570 -0.393 0.000 2.394 141 I HA 0.037 4.208 4.170 0.002 0.000 0.251 141 I C 0.774 176.788 176.117 -0.172 0.000 1.136 141 I CA 0.953 62.088 61.300 -0.275 0.000 1.425 141 I CB -0.260 37.591 38.000 -0.248 0.000 1.079 141 I HN 0.317 nan 8.210 nan 0.000 0.425 142 S N -1.381 114.234 115.700 -0.140 0.000 2.615 142 S HA 0.352 4.823 4.470 0.002 0.000 0.268 142 S C 0.256 174.817 174.600 -0.064 0.000 1.146 142 S CA -0.244 57.906 58.200 -0.085 0.000 0.818 142 S CB 1.311 64.469 63.200 -0.070 0.000 1.111 142 S HN 0.049 nan 8.310 nan 0.000 0.465 143 S N 1.175 116.848 115.700 -0.044 0.000 2.356 143 S HA -0.104 4.368 4.470 0.002 0.000 0.223 143 S C 2.256 176.828 174.600 -0.047 0.000 1.032 143 S CA 2.061 60.235 58.200 -0.043 0.000 1.005 143 S CB -1.025 62.151 63.200 -0.039 0.000 0.867 143 S HN 1.054 nan 8.310 nan 0.000 0.449 144 T N 1.350 115.880 114.554 -0.041 0.000 2.720 144 T HA -0.062 4.289 4.350 0.002 0.000 0.268 144 T C 1.893 176.571 174.700 -0.036 0.000 1.037 144 T CA 1.270 63.349 62.100 -0.035 0.000 1.144 144 T CB -0.599 68.252 68.868 -0.028 0.000 0.864 144 T HN 0.365 nan 8.240 nan 0.000 0.444 145 A N 1.971 124.762 122.820 -0.049 0.000 1.929 145 A HA 0.084 4.405 4.320 0.002 0.000 0.216 145 A C 2.357 179.914 177.584 -0.046 0.000 1.176 145 A CA 1.741 53.744 52.037 -0.057 0.000 0.628 145 A CB -0.679 18.271 19.000 -0.085 0.000 0.816 145 A HN 0.625 nan 8.150 nan 0.000 0.444 146 K N -0.175 120.207 120.400 -0.031 0.000 2.032 146 K HA -0.206 4.115 4.320 0.002 0.000 0.209 146 K C 1.754 178.409 176.600 0.092 0.000 1.048 146 K CA 1.772 58.082 56.287 0.038 0.000 0.927 146 K CB -0.144 32.378 32.500 0.036 0.000 0.712 146 K HN 0.312 nan 8.250 nan 0.000 0.441 147 E N 0.299 120.497 120.200 -0.003 0.000 2.153 147 E HA -0.157 4.194 4.350 0.002 0.000 0.194 147 E C 1.961 178.592 176.600 0.052 0.000 0.988 147 E CA 1.162 57.559 56.400 -0.005 0.000 0.811 147 E CB -0.279 29.392 29.700 -0.049 0.000 0.746 147 E HN 0.493 nan 8.360 nan 0.000 0.466 148 A N 0.881 123.708 122.820 0.012 0.000 1.933 148 A HA -0.137 4.184 4.320 0.002 0.000 0.218 148 A C 2.591 180.145 177.584 -0.049 0.000 1.175 148 A CA 1.408 53.439 52.037 -0.009 0.000 0.628 148 A CB -0.562 18.422 19.000 -0.026 0.000 0.814 148 A HN 0.145 nan 8.150 nan 0.000 0.444 149 V N -1.631 118.227 119.914 -0.094 0.000 2.358 149 V HA -0.272 3.849 4.120 0.002 0.000 0.246 149 V C 2.301 178.163 176.094 -0.386 0.000 1.047 149 V CA 1.833 63.928 62.300 -0.342 0.000 1.035 149 V CB -1.091 30.468 31.823 -0.440 0.000 0.658 149 V HN 0.666 nan 8.190 nan 0.000 0.452 150 Y N 0.534 120.704 120.300 -0.217 0.000 2.128 150 Y HA -0.270 4.281 4.550 0.002 0.000 0.284 150 Y C 2.674 178.574 175.900 -0.000 0.000 1.154 150 Y CA 2.246 60.330 58.100 -0.027 0.000 1.149 150 Y CB -0.191 38.348 38.460 0.130 0.000 0.976 150 Y HN 0.116 nan 8.280 nan 0.000 0.505 151 K N 0.257 120.747 120.400 0.150 0.000 2.009 151 K HA -0.243 4.079 4.320 0.002 0.000 0.210 151 K C 2.326 178.950 176.600 0.041 0.000 1.049 151 K CA 1.299 57.645 56.287 0.099 0.000 0.929 151 K CB -0.406 32.136 32.500 0.070 0.000 0.714 151 K HN 0.276 nan 8.250 nan 0.000 0.440 152 A N 0.697 123.512 122.820 -0.008 0.000 1.917 152 A HA -0.177 4.144 4.320 0.002 0.000 0.219 152 A C 1.936 179.568 177.584 0.082 0.000 1.182 152 A CA 1.530 53.578 52.037 0.017 0.000 0.633 152 A CB -0.754 18.245 19.000 -0.001 0.000 0.819 152 A HN 0.370 nan 8.150 nan 0.000 0.448 153 F N 0.158 119.861 119.950 -0.412 0.000 2.325 153 F HA 0.008 4.536 4.527 0.002 0.000 0.299 153 F C 2.415 177.911 175.800 -0.508 0.000 1.090 153 F CA 0.722 58.288 58.000 -0.723 0.000 1.392 153 F CB -0.440 37.630 39.000 -1.551 0.000 1.053 153 F HN 0.289 nan 8.300 nan 0.000 0.521 154 E N 0.165 120.367 120.200 0.002 0.000 2.072 154 E HA -0.132 4.219 4.350 0.002 0.000 0.190 154 E C 2.410 179.081 176.600 0.118 0.000 0.982 154 E CA 1.019 57.564 56.400 0.242 0.000 0.803 154 E CB -0.249 29.622 29.700 0.286 0.000 0.755 154 E HN 0.374 nan 8.360 nan 0.000 0.453 155 I N 1.309 121.915 120.570 0.060 0.000 2.353 155 I HA -0.101 4.070 4.170 0.002 0.000 0.248 155 I C 1.278 177.393 176.117 -0.004 0.000 1.119 155 I CA 0.159 61.476 61.300 0.029 0.000 1.417 155 I CB -0.182 37.828 38.000 0.016 0.000 1.078 155 I HN -0.136 nan 8.210 nan 0.000 0.421 156 A N 0.846 123.643 122.820 -0.038 0.000 2.477 156 A HA 0.162 4.484 4.320 0.002 0.000 0.246 156 A C 1.582 179.125 177.584 -0.067 0.000 1.078 156 A CA 0.466 52.454 52.037 -0.082 0.000 0.770 156 A CB 0.227 19.135 19.000 -0.153 0.000 1.011 156 A HN 0.414 nan 8.150 nan 0.000 0.494 157 S N 2.573 118.244 115.700 -0.047 0.000 2.345 157 S HA -0.067 4.404 4.470 0.002 0.000 0.219 157 S C 0.529 175.114 174.600 -0.024 0.000 1.031 157 S CA 1.182 59.372 58.200 -0.017 0.000 0.984 157 S CB -0.461 62.742 63.200 0.004 0.000 0.874 157 S HN 0.765 nan 8.310 nan 0.000 0.451 158 N N 0.570 119.246 118.700 -0.040 0.000 2.284 158 N HA 0.630 5.371 4.740 0.002 0.000 0.300 158 N C -1.215 174.212 175.510 -0.138 0.000 1.047 158 N CA -0.712 52.317 53.050 -0.035 0.000 0.821 158 N CB 1.749 40.283 38.487 0.078 0.000 1.337 158 N HN 0.253 nan 8.380 nan 0.000 0.482 159 R N 0.483 120.847 120.500 -0.228 0.000 2.750 159 R HA 0.714 5.056 4.340 0.002 0.000 0.281 159 R C -1.052 175.141 176.300 -0.178 0.000 0.972 159 R CA -0.921 54.886 56.100 -0.490 0.000 0.912 159 R CB 2.087 31.711 30.300 -1.126 0.000 1.187 159 R HN 0.415 nan 8.270 nan 0.000 0.464 160 S N 2.143 117.814 115.700 -0.049 0.000 2.536 160 S HA 0.682 5.153 4.470 0.002 0.000 0.287 160 S C -1.686 173.063 174.600 0.249 0.000 1.101 160 S CA -0.623 57.721 58.200 0.241 0.000 0.950 160 S CB 0.855 64.287 63.200 0.386 0.000 1.056 160 S HN 0.508 nan 8.310 nan 0.000 0.481 161 F N 3.498 123.472 119.950 0.039 0.000 2.585 161 F HA 0.398 4.926 4.527 0.002 0.000 0.319 161 F C -0.974 174.792 175.800 -0.056 0.000 1.165 161 F CA -0.641 57.300 58.000 -0.099 0.000 0.949 161 F CB 1.415 40.428 39.000 0.022 0.000 1.218 161 F HN 0.557 nan 8.300 nan 0.000 0.453 162 D N 4.062 124.059 120.400 -0.672 0.000 2.232 162 D HA 0.152 4.794 4.640 0.002 0.000 0.242 162 D C 0.731 176.596 176.300 -0.725 0.000 1.093 162 D CA 0.113 53.875 54.000 -0.397 0.000 0.845 162 D CB 2.290 43.037 40.800 -0.089 0.000 1.124 162 D HN 0.680 nan 8.370 nan 0.000 0.467 163 T N 2.683 117.034 114.554 -0.338 0.000 2.777 163 T HA -0.145 4.206 4.350 0.002 0.000 0.266 163 T C 0.570 175.220 174.700 -0.083 0.000 1.040 163 T CA 0.531 62.530 62.100 -0.169 0.000 1.141 163 T CB -0.215 68.660 68.868 0.011 0.000 0.868 163 T HN 0.556 nan 8.240 nan 0.000 0.444 164 N N 1.449 120.118 118.700 -0.050 0.000 2.689 164 N HA -0.141 4.601 4.740 0.002 0.000 0.263 164 N C -0.741 174.814 175.510 0.075 0.000 0.987 164 N CA 0.337 53.381 53.050 -0.010 0.000 0.782 164 N CB -1.556 36.881 38.487 -0.083 0.000 0.903 164 N HN 0.547 nan 8.380 nan 0.000 0.547 165 I N 1.129 121.791 120.570 0.153 0.000 2.471 165 I HA 0.031 4.202 4.170 0.002 0.000 0.286 165 I C 0.822 177.076 176.117 0.229 0.000 1.079 165 I CA 0.072 61.541 61.300 0.282 0.000 1.398 165 I CB 0.547 38.694 38.000 0.245 0.000 1.403 165 I HN -0.134 nan 8.210 nan 0.000 0.530 166 R N 7.451 128.118 120.500 0.280 0.000 2.320 166 R HA 0.322 4.663 4.340 0.002 0.000 0.319 166 R C 0.383 176.853 176.300 0.283 0.000 0.969 166 R CA -0.587 55.629 56.100 0.192 0.000 0.857 166 R CB 1.288 31.616 30.300 0.047 0.000 1.160 166 R HN 0.715 nan 8.270 nan 0.000 0.491 167 L N 1.783 123.147 121.223 0.236 0.000 2.465 167 L HA -0.049 4.292 4.340 0.002 0.000 0.224 167 L C 1.670 178.657 176.870 0.196 0.000 1.145 167 L CA 1.228 56.201 54.840 0.222 0.000 0.834 167 L CB -0.059 42.084 42.059 0.140 0.000 0.944 167 L HN 0.367 nan 8.230 nan 0.000 0.451 168 K N -0.156 120.357 120.400 0.189 0.000 2.432 168 K HA 0.022 4.343 4.320 0.002 0.000 0.196 168 K C 1.771 178.437 176.600 0.111 0.000 1.038 168 K CA 0.622 57.013 56.287 0.173 0.000 0.986 168 K CB 0.268 32.929 32.500 0.267 0.000 0.782 168 K HN 0.339 nan 8.250 nan 0.000 0.485 169 L N -0.445 120.815 121.223 0.062 0.000 2.357 169 L HA 0.114 4.456 4.340 0.002 0.000 0.211 169 L C 0.167 177.062 176.870 0.042 0.000 1.075 169 L CA -0.083 54.694 54.840 -0.106 0.000 0.830 169 L CB 0.165 41.982 42.059 -0.403 0.000 0.996 169 L HN 0.201 nan 8.230 nan 0.000 0.467 170 W N -1.461 119.832 121.300 -0.011 0.000 3.005 170 W HA 0.476 5.137 4.660 0.002 0.000 0.343 170 W C -0.409 176.116 176.519 0.010 0.000 1.243 170 W CA -2.106 55.237 57.345 -0.003 0.000 1.186 170 W CB -0.251 29.207 29.460 -0.004 0.000 1.453 170 W HN -0.112 nan 8.180 nan 0.000 0.575 171 S N 0.581 116.373 115.700 0.152 0.000 2.603 171 S HA 0.511 4.982 4.470 0.002 0.000 0.268 171 S C 1.188 175.692 174.600 -0.159 0.000 1.317 171 S CA 0.251 58.456 58.200 0.007 0.000 1.012 171 S CB 1.360 64.558 63.200 -0.003 0.000 0.926 171 S HN 1.398 nan 8.310 nan 0.000 0.539 172 A N 1.717 124.473 122.820 -0.106 0.000 1.917 172 A HA -0.160 4.161 4.320 0.002 0.000 0.219 172 A C 2.237 179.696 177.584 -0.207 0.000 1.182 172 A CA 1.698 53.647 52.037 -0.147 0.000 0.633 172 A CB -0.890 18.071 19.000 -0.065 0.000 0.819 172 A HN 0.956 nan 8.150 nan 0.000 0.448 173 E N -0.048 120.058 120.200 -0.157 0.000 2.158 173 E HA -0.180 4.171 4.350 0.002 0.000 0.191 173 E C 1.794 178.278 176.600 -0.194 0.000 0.982 173 E CA 1.186 57.502 56.400 -0.141 0.000 0.823 173 E CB -0.566 29.085 29.700 -0.081 0.000 0.766 173 E HN 0.852 nan 8.360 nan 0.000 0.468 174 E N 1.312 121.370 120.200 -0.237 0.000 2.107 174 E HA -0.081 4.270 4.350 0.002 0.000 0.191 174 E C 2.079 178.300 176.600 -0.633 0.000 0.982 174 E CA 0.963 57.199 56.400 -0.274 0.000 0.809 174 E CB -0.034 29.601 29.700 -0.109 0.000 0.756 174 E HN 0.238 nan 8.360 nan 0.000 0.459 175 A N 1.872 124.049 122.820 -1.072 0.000 1.865 175 A HA -0.260 4.061 4.320 0.002 0.000 0.217 175 A C 2.130 179.328 177.584 -0.644 0.000 1.191 175 A CA 1.995 53.100 52.037 -1.552 0.000 0.623 175 A CB -0.642 17.592 19.000 -1.278 0.000 0.826 175 A HN 0.256 nan 8.150 nan 0.000 0.444 176 K N -0.395 119.781 120.400 -0.372 0.000 2.020 176 K HA -0.257 4.064 4.320 0.002 0.000 0.212 176 K C 2.332 178.838 176.600 -0.157 0.000 1.050 176 K CA 1.933 58.111 56.287 -0.182 0.000 0.929 176 K CB -0.277 32.147 32.500 -0.127 0.000 0.714 176 K HN 0.426 nan 8.250 nan 0.000 0.443 177 R N 0.358 120.755 120.500 -0.172 0.000 2.097 177 R HA -0.167 4.175 4.340 0.002 0.000 0.236 177 R C 2.093 178.346 176.300 -0.078 0.000 1.135 177 R CA 2.079 58.114 56.100 -0.108 0.000 0.934 177 R CB -0.113 30.132 30.300 -0.091 0.000 0.846 177 R HN 0.274 nan 8.270 nan 0.000 0.431 178 E N 0.287 120.428 120.200 -0.098 0.000 2.107 178 E HA -0.133 4.218 4.350 0.002 0.000 0.191 178 E C 2.106 178.735 176.600 0.049 0.000 0.982 178 E CA 1.029 57.452 56.400 0.038 0.000 0.809 178 E CB -0.090 29.723 29.700 0.188 0.000 0.756 178 E HN 0.484 nan 8.360 nan 0.000 0.459 179 I N 0.504 121.068 120.570 -0.010 0.000 2.163 179 I HA -0.249 3.922 4.170 0.002 0.000 0.240 179 I C 2.161 178.217 176.117 -0.101 0.000 1.081 179 I CA 0.524 61.822 61.300 -0.003 0.000 1.353 179 I CB -0.180 37.883 38.000 0.105 0.000 1.054 179 I HN 0.076 nan 8.210 nan 0.000 0.407 180 L N 0.993 122.157 121.223 -0.097 0.000 2.042 180 L HA -0.255 4.086 4.340 0.002 0.000 0.210 180 L C 2.440 179.220 176.870 -0.150 0.000 1.076 180 L CA 1.768 56.509 54.840 -0.166 0.000 0.749 180 L CB -1.136 40.858 42.059 -0.108 0.000 0.893 180 L HN 0.221 nan 8.230 nan 0.000 0.432 181 K N -0.710 119.651 120.400 -0.064 0.000 2.063 181 K HA -0.230 4.091 4.320 0.002 0.000 0.208 181 K C 2.199 178.784 176.600 -0.025 0.000 1.048 181 K CA 1.519 57.800 56.287 -0.010 0.000 0.928 181 K CB -0.228 32.310 32.500 0.063 0.000 0.713 181 K HN 0.160 nan 8.250 nan 0.000 0.442 182 L N 1.416 122.605 121.223 -0.057 0.000 2.017 182 L HA -0.141 4.201 4.340 0.002 0.000 0.208 182 L C 2.017 178.815 176.870 -0.120 0.000 1.073 182 L CA 1.477 56.233 54.840 -0.139 0.000 0.745 182 L CB -0.249 41.619 42.059 -0.318 0.000 0.894 182 L HN 0.212 nan 8.230 nan 0.000 0.432 183 L N -1.483 119.608 121.223 -0.220 0.000 2.201 183 L HA -0.123 4.218 4.340 0.002 0.000 0.212 183 L C 2.373 179.192 176.870 -0.084 0.000 1.105 183 L CA 1.048 55.749 54.840 -0.230 0.000 0.775 183 L CB -0.792 40.944 42.059 -0.539 0.000 0.913 183 L HN 0.256 nan 8.230 nan 0.000 0.440 184 S N -0.132 115.506 115.700 -0.103 0.000 2.387 184 S HA -0.160 4.311 4.470 0.002 0.000 0.226 184 S C 1.988 176.577 174.600 -0.017 0.000 1.026 184 S CA 1.142 59.384 58.200 0.070 0.000 0.972 184 S CB 0.014 63.235 63.200 0.036 0.000 0.814 184 S HN 0.344 nan 8.310 nan 0.000 0.477 185 K N 0.112 120.400 120.400 -0.187 0.000 2.076 185 K HA 0.059 4.380 4.320 0.002 0.000 0.204 185 K C -0.632 175.642 176.600 -0.542 0.000 1.051 185 K CA 0.785 56.787 56.287 -0.476 0.000 0.949 185 K CB 0.112 32.106 32.500 -0.842 0.000 0.726 185 K HN 0.256 nan 8.250 nan 0.000 0.443 186 F N 1.175 121.127 119.950 0.005 0.000 2.460 186 F HA 0.212 4.740 4.527 0.002 0.000 0.341 186 F C -0.008 175.811 175.800 0.032 0.000 1.130 186 F CA -1.250 56.753 58.000 0.005 0.000 0.962 186 F CB 1.234 40.220 39.000 -0.023 0.000 1.171 186 F HN 0.057 nan 8.300 nan 0.000 0.436 187 H N 5.085 124.245 119.070 0.149 0.000 2.803 187 H HA 0.359 4.916 4.556 0.002 0.000 0.330 187 H C -0.927 174.422 175.328 0.036 0.000 1.057 187 H CA 0.017 56.126 56.048 0.100 0.000 1.458 187 H CB 0.804 30.602 29.762 0.060 0.000 1.470 187 H HN 0.634 nan 8.280 nan 0.000 0.560 188 L N 5.135 126.057 121.223 -0.501 0.000 2.334 188 L HA 0.213 4.554 4.340 0.002 0.000 0.275 188 L C 1.719 178.299 176.870 -0.483 0.000 1.036 188 L CA -0.578 54.042 54.840 -0.366 0.000 0.807 188 L CB 1.612 43.579 42.059 -0.154 0.000 1.231 188 L HN 0.608 nan 8.230 nan 0.000 0.438 189 K N 1.789 122.033 120.400 -0.260 0.000 2.076 189 K HA 0.104 4.425 4.320 0.002 0.000 0.204 189 K C -0.269 176.006 176.600 -0.543 0.000 1.051 189 K CA 1.042 57.113 56.287 -0.360 0.000 0.949 189 K CB 0.272 32.607 32.500 -0.275 0.000 0.726 189 K HN 0.371 nan 8.250 nan 0.000 0.443 190 F N 0.829 120.759 119.950 -0.033 0.000 2.518 190 F HA 0.346 4.875 4.527 0.002 0.000 0.323 190 F C -0.787 175.047 175.800 0.057 0.000 1.129 190 F CA -1.237 56.787 58.000 0.041 0.000 0.920 190 F CB 1.698 40.760 39.000 0.103 0.000 1.160 190 F HN -0.178 nan 8.300 nan 0.000 0.440 191 L N 5.168 126.520 121.223 0.215 0.000 2.305 191 L HA 0.670 5.011 4.340 0.002 0.000 0.284 191 L C -1.088 175.853 176.870 0.119 0.000 1.013 191 L CA -0.400 54.514 54.840 0.123 0.000 0.819 191 L CB 0.968 43.004 42.059 -0.038 0.000 1.227 191 L HN 0.488 nan 8.230 nan 0.000 0.417 192 I N 4.991 125.629 120.570 0.114 0.000 2.362 192 I HA 0.609 4.780 4.170 0.002 0.000 0.289 192 I C 0.192 176.326 176.117 0.028 0.000 0.994 192 I CA 0.022 61.380 61.300 0.097 0.000 1.158 192 I CB 1.832 39.946 38.000 0.189 0.000 1.315 192 I HN 0.694 nan 8.210 nan 0.000 0.451 193 T N 3.288 117.853 114.554 0.018 0.000 2.626 193 T HA 0.593 4.944 4.350 0.002 0.000 0.299 193 T C -2.015 172.719 174.700 0.057 0.000 1.181 193 T CA -0.350 61.753 62.100 0.006 0.000 1.053 193 T CB 1.480 70.286 68.868 -0.102 0.000 1.566 193 T HN 0.756 nan 8.240 nan 0.000 0.486 194 D N -1.394 119.056 120.400 0.083 0.000 2.921 194 D HA 0.386 5.027 4.640 0.002 0.000 0.329 194 D C 0.550 176.926 176.300 0.127 0.000 1.293 194 D CA -0.263 53.798 54.000 0.102 0.000 0.964 194 D CB 0.319 41.169 40.800 0.083 0.000 1.435 194 D HN 0.368 nan 8.370 nan 0.000 0.548 195 T N -1.229 113.391 114.554 0.110 0.000 2.978 195 T HA -0.020 4.332 4.350 0.002 0.000 0.262 195 T C 0.770 175.525 174.700 0.091 0.000 1.063 195 T CA 1.203 63.366 62.100 0.104 0.000 1.140 195 T CB -0.416 68.502 68.868 0.084 0.000 0.886 195 T HN 0.323 nan 8.240 nan 0.000 0.470 196 D N 1.445 121.895 120.400 0.083 0.000 2.097 196 D HA -0.087 4.554 4.640 0.002 0.000 0.195 196 D C 1.700 178.053 176.300 0.087 0.000 0.989 196 D CA 1.131 55.176 54.000 0.075 0.000 0.827 196 D CB -0.265 40.578 40.800 0.071 0.000 0.966 196 D HN 0.351 nan 8.370 nan 0.000 0.456 197 D N 0.053 120.517 120.400 0.107 0.000 2.183 197 D HA -0.029 4.612 4.640 0.002 0.000 0.203 197 D C 2.111 178.518 176.300 0.178 0.000 0.969 197 D CA 0.505 54.581 54.000 0.127 0.000 0.842 197 D CB -0.197 40.678 40.800 0.125 0.000 0.957 197 D HN -0.028 nan 8.370 nan 0.000 0.484 198 S N 0.263 116.091 115.700 0.213 0.000 2.368 198 S HA -0.165 4.306 4.470 0.002 0.000 0.225 198 S C 1.789 176.452 174.600 0.104 0.000 1.030 198 S CA 0.913 59.262 58.200 0.249 0.000 0.999 198 S CB -0.059 63.287 63.200 0.243 0.000 0.844 198 S HN 0.250 nan 8.310 nan 0.000 0.459 199 K N 0.881 121.327 120.400 0.076 0.000 2.063 199 K HA -0.080 4.242 4.320 0.002 0.000 0.208 199 K C 1.986 178.601 176.600 0.025 0.000 1.048 199 K CA 1.323 57.632 56.287 0.036 0.000 0.928 199 K CB -0.262 32.260 32.500 0.036 0.000 0.713 199 K HN 0.324 nan 8.250 nan 0.000 0.442 200 I N 0.624 121.218 120.570 0.039 0.000 2.202 200 I HA -0.264 3.907 4.170 0.002 0.000 0.242 200 I C 2.224 178.342 176.117 0.003 0.000 1.091 200 I CA 1.089 62.397 61.300 0.013 0.000 1.368 200 I CB -0.109 37.897 38.000 0.011 0.000 1.058 200 I HN 0.152 nan 8.210 nan 0.000 0.410 201 I N 0.063 120.662 120.570 0.048 0.000 2.286 201 I HA -0.222 3.949 4.170 0.002 0.000 0.245 201 I C 1.944 178.051 176.117 -0.016 0.000 1.104 201 I CA 1.438 62.770 61.300 0.053 0.000 1.397 201 I CB 0.004 38.137 38.000 0.222 0.000 1.072 201 I HN 0.169 nan 8.210 nan 0.000 0.417 202 L N -0.824 120.368 121.223 -0.052 0.000 2.672 202 L HA 0.395 4.736 4.340 0.002 0.000 0.236 202 L C 1.438 178.259 176.870 -0.081 0.000 1.092 202 L CA 0.470 55.234 54.840 -0.126 0.000 0.887 202 L CB 0.274 42.164 42.059 -0.282 0.000 1.168 202 L HN 0.354 nan 8.230 nan 0.000 0.502 203 G N 1.196 109.968 108.800 -0.047 0.000 2.136 203 G HA2 -0.279 3.682 3.960 0.002 0.000 0.242 203 G HA3 -0.279 3.682 3.960 0.002 0.000 0.242 203 G C -0.094 174.785 174.900 -0.034 0.000 0.989 203 G CA 0.304 45.384 45.100 -0.034 0.000 0.682 203 G HN 0.325 nan 8.290 nan 0.000 0.522 204 E N 0.320 120.496 120.200 -0.040 0.000 2.218 204 E HA 0.676 5.027 4.350 0.002 0.000 0.263 204 E C 1.036 177.633 176.600 -0.005 0.000 0.879 204 E CA -0.064 56.314 56.400 -0.036 0.000 0.762 204 E CB 1.139 30.796 29.700 -0.073 0.000 1.166 204 E HN 0.305 nan 8.360 nan 0.000 0.415 205 S N 2.077 117.780 115.700 0.005 0.000 2.503 205 S HA 0.051 4.522 4.470 0.002 0.000 0.215 205 S C 0.603 175.219 174.600 0.027 0.000 1.003 205 S CA -0.097 58.117 58.200 0.024 0.000 0.910 205 S CB -0.099 63.114 63.200 0.020 0.000 0.790 205 S HN 0.523 nan 8.310 nan 0.000 0.514 206 D N 3.513 123.921 120.400 0.013 0.000 2.371 206 D HA 0.241 4.882 4.640 0.002 0.000 0.256 206 D C -1.474 174.845 176.300 0.032 0.000 1.193 206 D CA -1.881 52.129 54.000 0.017 0.000 0.881 206 D CB 1.173 41.975 40.800 0.003 0.000 1.143 206 D HN -0.021 nan 8.370 nan 0.000 0.473 207 P HA -0.130 nan 4.420 nan 0.000 0.215 207 P C 0.596 177.927 177.300 0.052 0.000 1.157 207 P CA 0.962 64.137 63.100 0.125 0.000 0.868 207 P CB 0.220 32.043 31.700 0.206 0.000 0.788 208 D N -0.314 120.134 120.400 0.081 0.000 2.117 208 D HA -0.124 4.517 4.640 0.002 0.000 0.197 208 D C 1.886 178.118 176.300 -0.114 0.000 0.987 208 D CA 1.188 55.186 54.000 -0.003 0.000 0.829 208 D CB -0.450 40.411 40.800 0.103 0.000 0.961 208 D HN 0.233 nan 8.370 nan 0.000 0.460 209 K N 0.399 120.761 120.400 -0.063 0.000 2.057 209 K HA 0.027 4.349 4.320 0.002 0.000 0.206 209 K C 2.123 178.651 176.600 -0.120 0.000 1.050 209 K CA 0.977 57.218 56.287 -0.078 0.000 0.935 209 K CB -0.042 32.426 32.500 -0.053 0.000 0.715 209 K HN 0.020 nan 8.250 nan 0.000 0.439 210 A N 1.582 124.339 122.820 -0.105 0.000 1.877 210 A HA -0.146 4.175 4.320 0.002 0.000 0.216 210 A C 2.375 179.909 177.584 -0.084 0.000 1.186 210 A CA 1.938 53.904 52.037 -0.119 0.000 0.620 210 A CB -0.757 18.257 19.000 0.024 0.000 0.822 210 A HN 0.336 nan 8.150 nan 0.000 0.443 211 A N -0.238 122.474 122.820 -0.181 0.000 1.902 211 A HA -0.192 4.129 4.320 0.002 0.000 0.217 211 A C 2.105 179.590 177.584 -0.165 0.000 1.181 211 A CA 2.272 54.129 52.037 -0.300 0.000 0.623 211 A CB -0.479 17.740 19.000 -1.301 0.000 0.818 211 A HN 0.552 nan 8.150 nan 0.000 0.443 212 K N -0.236 120.051 120.400 -0.189 0.000 2.009 212 K HA -0.084 4.237 4.320 0.002 0.000 0.210 212 K C 2.139 178.689 176.600 -0.084 0.000 1.049 212 K CA 1.532 57.757 56.287 -0.104 0.000 0.929 212 K CB -0.440 32.008 32.500 -0.088 0.000 0.714 212 K HN 0.343 nan 8.250 nan 0.000 0.440 213 A N 0.173 122.916 122.820 -0.130 0.000 1.892 213 A HA -0.162 4.159 4.320 0.002 0.000 0.218 213 A C 2.092 179.623 177.584 -0.088 0.000 1.188 213 A CA 1.671 53.609 52.037 -0.165 0.000 0.631 213 A CB -0.987 17.844 19.000 -0.281 0.000 0.822 213 A HN 0.439 nan 8.150 nan 0.000 0.447 214 F N 0.966 120.952 119.950 0.060 0.000 2.407 214 F HA -0.133 4.396 4.527 0.002 0.000 0.299 214 F C 2.769 178.631 175.800 0.104 0.000 1.097 214 F CA 0.906 59.009 58.000 0.172 0.000 1.422 214 F CB -0.021 39.056 39.000 0.129 0.000 1.067 214 F HN 0.373 nan 8.300 nan 0.000 0.539 215 S N -0.594 115.204 115.700 0.163 0.000 2.469 215 S HA -0.204 4.267 4.470 0.002 0.000 0.238 215 S C 1.481 176.088 174.600 0.013 0.000 0.998 215 S CA 1.362 59.615 58.200 0.088 0.000 0.957 215 S CB -0.476 62.752 63.200 0.046 0.000 0.764 215 S HN 0.286 nan 8.310 nan 0.000 0.514 216 D N 1.209 121.524 120.400 -0.142 0.000 2.149 216 D HA -0.082 4.559 4.640 0.002 0.000 0.198 216 D C 1.285 177.433 176.300 -0.253 0.000 0.990 216 D CA 1.426 55.221 54.000 -0.342 0.000 0.839 216 D CB -0.324 40.026 40.800 -0.750 0.000 0.948 216 D HN 0.720 nan 8.370 nan 0.000 0.460 217 Y N -0.310 120.080 120.300 0.150 0.000 2.507 217 Y HA 0.464 5.015 4.550 0.002 0.000 0.263 217 Y C 0.886 176.755 175.900 -0.052 0.000 1.093 217 Y CA -0.116 58.056 58.100 0.120 0.000 1.285 217 Y CB 0.586 39.120 38.460 0.123 0.000 1.115 217 Y HN -0.151 nan 8.280 nan 0.000 0.533 218 A N 0.316 123.194 122.820 0.097 0.000 2.435 218 A HA 0.391 4.712 4.320 0.002 0.000 0.304 218 A C 0.575 178.144 177.584 -0.025 0.000 1.064 218 A CA -0.563 51.422 52.037 -0.086 0.000 0.727 218 A CB 1.616 20.629 19.000 0.023 0.000 1.284 218 A HN 0.239 nan 8.150 nan 0.000 0.415 219 E N 1.482 121.616 120.200 -0.109 0.000 2.060 219 E HA 0.091 4.442 4.350 0.002 0.000 0.189 219 E C -0.258 176.347 176.600 0.008 0.000 0.974 219 E CA 0.761 57.162 56.400 0.002 0.000 0.808 219 E CB 0.063 29.747 29.700 -0.027 0.000 0.768 219 E HN 0.686 nan 8.360 nan 0.000 0.453 220 I N 1.783 122.301 120.570 -0.088 0.000 2.406 220 I HA 0.330 4.501 4.170 0.002 0.000 0.290 220 I C -0.748 175.470 176.117 0.167 0.000 0.999 220 I CA -0.643 60.688 61.300 0.052 0.000 1.124 220 I CB 2.010 39.963 38.000 -0.079 0.000 1.289 220 I HN 0.032 nan 8.210 nan 0.000 0.441 221 I N 6.766 127.491 120.570 0.258 0.000 2.382 221 I HA 0.330 4.501 4.170 0.002 0.000 0.286 221 I C -0.605 175.668 176.117 0.260 0.000 1.002 221 I CA -0.771 60.679 61.300 0.250 0.000 1.135 221 I CB 1.865 40.012 38.000 0.245 0.000 1.288 221 I HN 0.163 nan 8.210 nan 0.000 0.448 222 V N 7.119 127.111 119.914 0.130 0.000 2.333 222 V HA 0.323 4.444 4.120 0.002 0.000 0.274 222 V C -0.003 176.141 176.094 0.084 0.000 1.028 222 V CA -0.420 61.882 62.300 0.003 0.000 0.851 222 V CB 1.338 33.033 31.823 -0.212 0.000 1.000 222 V HN 0.644 nan 8.190 nan 0.000 0.456 223 M N 6.595 126.289 119.600 0.156 0.000 2.103 223 M HA 0.423 4.904 4.480 0.002 0.000 0.350 223 M C -0.172 176.201 176.300 0.123 0.000 1.100 223 M CA -0.237 55.177 55.300 0.190 0.000 1.042 223 M CB 0.217 33.035 32.600 0.365 0.000 1.368 223 M HN 0.455 nan 8.290 nan 0.000 0.404 224 K N 3.833 124.282 120.400 0.082 0.000 2.326 224 K HA 0.248 4.569 4.320 0.002 0.000 0.275 224 K C 0.212 176.862 176.600 0.084 0.000 1.018 224 K CA -0.056 56.270 56.287 0.065 0.000 0.962 224 K CB 0.916 33.444 32.500 0.046 0.000 0.953 224 K HN 0.755 nan 8.250 nan 0.000 0.475 225 L N 1.478 122.752 121.223 0.084 0.000 2.731 225 L HA 0.192 4.533 4.340 0.002 0.000 0.240 225 L C 0.961 177.873 176.870 0.071 0.000 1.120 225 L CA 0.017 54.908 54.840 0.086 0.000 0.913 225 L CB 0.213 42.335 42.059 0.105 0.000 1.213 225 L HN 1.099 nan 8.230 nan 0.000 0.515 226 G N 0.752 109.591 108.800 0.065 0.000 2.445 226 G HA2 -0.205 3.756 3.960 0.002 0.000 0.212 226 G HA3 -0.205 3.756 3.960 0.002 0.000 0.212 226 G C -2.159 172.776 174.900 0.058 0.000 1.217 226 G CA -0.286 44.849 45.100 0.058 0.000 1.002 226 G HN -0.022 nan 8.290 nan 0.000 0.574 227 P HA -0.001 nan 4.420 nan 0.000 0.218 227 P C 1.582 178.917 177.300 0.058 0.000 1.146 227 P CA 1.686 64.820 63.100 0.056 0.000 0.813 227 P CB -0.085 31.645 31.700 0.050 0.000 0.778 228 K N -1.488 118.956 120.400 0.072 0.000 2.439 228 K HA 0.192 4.514 4.320 0.002 0.000 0.197 228 K C 1.291 177.970 176.600 0.132 0.000 1.041 228 K CA 0.638 56.990 56.287 0.109 0.000 0.970 228 K CB -0.165 32.411 32.500 0.127 0.000 0.773 228 K HN 0.237 nan 8.250 nan 0.000 0.479 229 G N 0.420 109.267 108.800 0.078 0.000 2.395 229 G HA2 0.144 4.106 3.960 0.002 0.000 0.201 229 G HA3 0.144 4.106 3.960 0.002 0.000 0.201 229 G C -1.444 173.488 174.900 0.053 0.000 1.206 229 G CA -0.525 44.580 45.100 0.008 0.000 1.210 229 G HN 0.401 nan 8.290 nan 0.000 0.557 230 A N -1.208 121.623 122.820 0.019 0.000 2.610 230 A HA 0.836 5.157 4.320 0.002 0.000 0.291 230 A C -1.286 176.322 177.584 0.039 0.000 1.086 230 A CA -0.161 51.900 52.037 0.040 0.000 0.677 230 A CB 1.135 20.121 19.000 -0.024 0.000 1.278 230 A HN 1.505 nan 8.150 nan 0.000 0.414 231 I N 0.852 121.442 120.570 0.033 0.000 2.498 231 I HA 0.477 4.648 4.170 0.002 0.000 0.290 231 I C -0.762 175.282 176.117 -0.120 0.000 1.032 231 I CA -1.054 60.204 61.300 -0.070 0.000 1.073 231 I CB 2.175 40.105 38.000 -0.115 0.000 1.251 231 I HN 0.400 nan 8.210 nan 0.000 0.426 232 V N 5.324 125.173 119.914 -0.108 0.000 2.481 232 V HA 0.372 4.493 4.120 0.002 0.000 0.286 232 V C -0.956 175.128 176.094 -0.016 0.000 1.042 232 V CA -0.710 61.594 62.300 0.007 0.000 0.928 232 V CB 0.756 32.652 31.823 0.122 0.000 0.986 232 V HN 0.429 nan 8.190 nan 0.000 0.462 233 Y N 5.021 125.501 120.300 0.300 0.000 2.328 233 Y HA 0.715 5.267 4.550 0.002 0.000 0.336 233 Y C -0.348 175.778 175.900 0.378 0.000 0.960 233 Y CA -0.749 57.526 58.100 0.290 0.000 1.134 233 Y CB 1.605 40.172 38.460 0.178 0.000 1.166 233 Y HN 0.769 nan 8.280 nan 0.000 0.464 234 Y N -0.524 119.916 120.300 0.233 0.000 2.519 234 Y HA 0.427 4.978 4.550 0.002 0.000 0.336 234 Y C -0.412 175.570 175.900 0.138 0.000 1.089 234 Y CA -2.825 55.379 58.100 0.173 0.000 1.025 234 Y CB 1.056 39.623 38.460 0.179 0.000 1.318 234 Y HN 0.607 nan 8.280 nan 0.000 0.452 235 D N 2.812 123.249 120.400 0.061 0.000 2.779 235 D HA -0.100 4.541 4.640 0.002 0.000 0.223 235 D C 1.388 177.635 176.300 -0.089 0.000 1.227 235 D CA 2.691 56.678 54.000 -0.022 0.000 0.653 235 D CB -1.017 39.775 40.800 -0.013 0.000 0.973 235 D HN 1.835 nan 8.370 nan 0.000 0.402 236 G N 0.164 108.946 108.800 -0.030 0.000 2.196 236 G HA2 -0.369 3.592 3.960 0.002 0.000 0.268 236 G HA3 -0.369 3.592 3.960 0.002 0.000 0.268 236 G C 0.419 175.288 174.900 -0.051 0.000 0.975 236 G CA 0.919 46.008 45.100 -0.017 0.000 0.648 236 G HN 0.664 nan 8.290 nan 0.000 0.538 237 K N -0.234 120.058 120.400 -0.179 0.000 2.139 237 K HA 0.693 5.015 4.320 0.002 0.000 0.243 237 K C -0.195 176.338 176.600 -0.111 0.000 0.983 237 K CA -0.798 55.351 56.287 -0.230 0.000 0.890 237 K CB 2.020 34.212 32.500 -0.514 0.000 1.090 237 K HN 0.141 nan 8.250 nan 0.000 0.445 238 K N 1.512 121.898 120.400 -0.022 0.000 2.468 238 K HA 0.279 4.600 4.320 0.002 0.000 0.252 238 K C -2.094 174.581 176.600 0.126 0.000 0.932 238 K CA -0.700 55.568 56.287 -0.032 0.000 0.794 238 K CB 1.417 33.912 32.500 -0.010 0.000 1.241 238 K HN 0.617 nan 8.250 nan 0.000 0.428 239 Y N 4.030 124.310 120.300 -0.033 0.000 2.332 239 Y HA 0.270 4.821 4.550 0.002 0.000 0.325 239 Y C -2.053 173.878 175.900 0.052 0.000 1.054 239 Y CA -0.911 57.228 58.100 0.065 0.000 1.119 239 Y CB 1.021 39.580 38.460 0.165 0.000 1.168 239 Y HN 0.623 nan 8.280 nan 0.000 0.439 240 Y N 5.022 124.902 120.300 -0.701 0.000 2.313 240 Y HA 0.553 5.104 4.550 0.002 0.000 0.332 240 Y C -0.430 174.897 175.900 -0.955 0.000 1.071 240 Y CA -0.080 57.649 58.100 -0.618 0.000 1.169 240 Y CB 1.059 39.323 38.460 -0.328 0.000 1.192 240 Y HN 0.603 nan 8.280 nan 0.000 0.487 241 S N 5.083 120.147 115.700 -1.059 0.000 2.640 241 S HA 0.352 4.823 4.470 0.002 0.000 0.320 241 S C -0.852 173.165 174.600 -0.972 0.000 1.097 241 S CA -0.780 56.913 58.200 -0.845 0.000 1.092 241 S CB 0.145 63.167 63.200 -0.297 0.000 0.988 241 S HN 0.843 nan 8.310 nan 0.000 0.470 242 S N 3.927 118.991 115.700 -1.060 0.000 2.592 242 S HA 0.652 5.123 4.470 0.002 0.000 0.271 242 S C 0.856 175.183 174.600 -0.455 0.000 1.326 242 S CA -0.351 57.392 58.200 -0.762 0.000 1.024 242 S CB 0.814 63.721 63.200 -0.488 0.000 0.921 242 S HN 0.859 nan 8.310 nan 0.000 0.527 243 G N 0.388 109.038 108.800 -0.250 0.000 2.621 243 G HA2 0.473 4.434 3.960 0.002 0.000 0.271 243 G HA3 0.473 4.434 3.960 0.002 0.000 0.271 243 G C -1.270 173.464 174.900 -0.276 0.000 1.236 243 G CA -0.655 44.356 45.100 -0.147 0.000 0.958 243 G HN 0.691 nan 8.290 nan 0.000 0.512 244 Y N -1.527 118.801 120.300 0.046 0.000 2.468 244 Y HA 0.416 4.967 4.550 0.002 0.000 0.342 244 Y C 0.334 176.273 175.900 0.064 0.000 1.021 244 Y CA -0.813 57.334 58.100 0.079 0.000 1.079 244 Y CB 2.165 40.724 38.460 0.165 0.000 1.226 244 Y HN 0.405 nan 8.280 nan 0.000 0.460 245 Q N 2.872 122.793 119.800 0.201 0.000 2.307 245 Q HA 0.517 4.858 4.340 0.002 0.000 0.259 245 Q C -1.247 174.831 176.000 0.130 0.000 0.998 245 Q CA -0.339 55.541 55.803 0.129 0.000 0.923 245 Q CB 0.346 29.134 28.738 0.083 0.000 1.196 245 Q HN 0.570 nan 8.270 nan 0.000 0.416 246 V N 1.792 121.771 119.914 0.107 0.000 3.159 246 V HA 0.814 4.935 4.120 0.002 0.000 0.308 246 V C -2.582 173.547 176.094 0.059 0.000 1.190 246 V CA -2.584 59.767 62.300 0.085 0.000 1.037 246 V CB 1.539 33.423 31.823 0.102 0.000 1.060 246 V HN 0.669 nan 8.190 nan 0.000 0.437 247 P HA 0.347 nan 4.420 nan 0.000 0.271 247 P C -0.581 176.750 177.300 0.052 0.000 1.233 247 P CA -0.007 63.115 63.100 0.038 0.000 0.764 247 P CB 0.816 32.536 31.700 0.034 0.000 0.825 248 V N 3.774 123.717 119.914 0.049 0.000 2.385 248 V HA 0.097 4.218 4.120 0.002 0.000 0.269 248 V C 1.442 177.645 176.094 0.181 0.000 1.043 248 V CA 0.172 62.527 62.300 0.092 0.000 0.906 248 V CB 0.972 32.836 31.823 0.068 0.000 0.995 248 V HN 0.537 nan 8.190 nan 0.000 0.467 249 E N 3.496 123.798 120.200 0.170 0.000 2.132 249 E HA 0.061 4.412 4.350 0.002 0.000 0.193 249 E C 0.146 176.814 176.600 0.113 0.000 0.951 249 E CA 0.650 57.154 56.400 0.174 0.000 0.843 249 E CB 0.437 30.183 29.700 0.077 0.000 0.807 249 E HN 0.750 nan 8.360 nan 0.000 0.467 250 D N -1.017 119.435 120.400 0.086 0.000 2.688 250 D HA 0.023 4.664 4.640 0.002 0.000 0.210 250 D C 0.419 176.753 176.300 0.057 0.000 1.333 250 D CA 0.094 54.118 54.000 0.041 0.000 0.920 250 D CB 1.606 42.392 40.800 -0.023 0.000 1.554 250 D HN -0.026 nan 8.370 nan 0.000 0.579 251 V N 1.053 121.017 119.914 0.083 0.000 3.217 251 V HA 0.163 4.285 4.120 0.002 0.000 0.264 251 V C 0.799 176.926 176.094 0.056 0.000 1.135 251 V CA 0.708 63.050 62.300 0.070 0.000 1.142 251 V CB -1.015 30.857 31.823 0.082 0.000 0.754 251 V HN 0.566 nan 8.190 nan 0.000 0.484 252 T N 2.379 116.969 114.554 0.060 0.000 2.871 252 T HA 0.419 4.770 4.350 0.002 0.000 0.296 252 T C 1.364 176.092 174.700 0.047 0.000 0.998 252 T CA 1.115 63.259 62.100 0.073 0.000 1.162 252 T CB 0.368 69.308 68.868 0.120 0.000 0.947 252 T HN 1.287 nan 8.240 nan 0.000 0.536 253 G N 2.023 110.849 108.800 0.044 0.000 2.199 253 G HA2 -0.245 3.716 3.960 0.002 0.000 0.254 253 G HA3 -0.245 3.716 3.960 0.002 0.000 0.254 253 G C 1.147 176.041 174.900 -0.010 0.000 0.982 253 G CA 0.277 45.388 45.100 0.018 0.000 0.632 253 G HN 1.033 nan 8.290 nan 0.000 0.529 254 A N 0.434 123.255 122.820 0.001 0.000 1.898 254 A HA 0.339 4.660 4.320 0.002 0.000 0.216 254 A C 2.787 180.353 177.584 -0.030 0.000 1.181 254 A CA 2.316 54.347 52.037 -0.010 0.000 0.620 254 A CB -1.021 17.987 19.000 0.013 0.000 0.819 254 A HN 1.602 nan 8.150 nan 0.000 0.442 255 G N -0.264 108.529 108.800 -0.012 0.000 2.432 255 G HA2 -0.205 3.756 3.960 0.002 0.000 0.219 255 G HA3 -0.205 3.756 3.960 0.002 0.000 0.219 255 G C 1.074 175.922 174.900 -0.087 0.000 1.135 255 G CA 1.189 46.279 45.100 -0.016 0.000 0.767 255 G HN 0.497 nan 8.290 nan 0.000 0.550 256 D N 0.984 121.309 120.400 -0.126 0.000 2.194 256 D HA 0.042 4.683 4.640 0.002 0.000 0.204 256 D C 2.778 178.795 176.300 -0.471 0.000 0.964 256 D CA 0.959 54.727 54.000 -0.387 0.000 0.846 256 D CB -0.298 40.402 40.800 -0.167 0.000 0.962 256 D HN 0.313 nan 8.370 nan 0.000 0.490 257 A N 1.275 123.959 122.820 -0.226 0.000 1.902 257 A HA -0.113 4.208 4.320 0.002 0.000 0.217 257 A C 2.255 179.740 177.584 -0.166 0.000 1.181 257 A CA 0.852 52.786 52.037 -0.171 0.000 0.623 257 A CB -0.816 18.126 19.000 -0.097 0.000 0.818 257 A HN 0.251 nan 8.150 nan 0.000 0.443 258 L N -0.567 120.575 121.223 -0.134 0.000 1.994 258 L HA -0.066 4.276 4.340 0.002 0.000 0.208 258 L C 2.546 179.367 176.870 -0.082 0.000 1.071 258 L CA 1.798 56.592 54.840 -0.077 0.000 0.745 258 L CB -0.738 41.290 42.059 -0.051 0.000 0.892 258 L HN 0.391 nan 8.230 nan 0.000 0.431 259 G N -0.950 107.734 108.800 -0.192 0.000 2.459 259 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 259 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 259 G C 1.436 176.237 174.900 -0.164 0.000 1.183 259 G CA 0.686 45.696 45.100 -0.149 0.000 0.776 259 G HN 0.572 nan 8.290 nan 0.000 0.552 260 G N -0.156 108.316 108.800 -0.547 0.000 2.408 260 G HA2 -0.085 3.876 3.960 0.002 0.000 0.217 260 G HA3 -0.085 3.876 3.960 0.002 0.000 0.217 260 G C 1.861 176.756 174.900 -0.009 0.000 1.150 260 G CA 1.722 46.711 45.100 -0.184 0.000 0.776 260 G HN 0.394 nan 8.290 nan 0.000 0.542 261 T N 0.884 115.394 114.554 -0.072 0.000 2.708 261 T HA -0.140 4.211 4.350 0.002 0.000 0.266 261 T C 1.928 176.596 174.700 -0.053 0.000 1.037 261 T CA 1.204 63.261 62.100 -0.071 0.000 1.146 261 T CB -0.323 68.516 68.868 -0.047 0.000 0.865 261 T HN 0.252 nan 8.240 nan 0.000 0.435 262 F N 1.903 121.792 119.950 -0.103 0.000 2.095 262 F HA -0.069 4.460 4.527 0.002 0.000 0.298 262 F C 1.944 177.685 175.800 -0.098 0.000 1.104 262 F CA 1.210 59.163 58.000 -0.078 0.000 1.232 262 F CB -0.552 38.425 39.000 -0.038 0.000 0.987 262 F HN 0.042 nan 8.300 nan 0.000 0.475 263 L N -0.767 120.389 121.223 -0.112 0.000 2.042 263 L HA -0.241 4.100 4.340 0.002 0.000 0.210 263 L C 2.758 179.619 176.870 -0.014 0.000 1.076 263 L CA 1.614 56.331 54.840 -0.206 0.000 0.749 263 L CB -1.112 40.975 42.059 0.046 0.000 0.893 263 L HN 0.232 nan 8.230 nan 0.000 0.432 264 S N -0.074 115.502 115.700 -0.207 0.000 2.368 264 S HA -0.074 4.398 4.470 0.002 0.000 0.224 264 S C 1.951 176.261 174.600 -0.482 0.000 1.029 264 S CA 0.973 58.737 58.200 -0.726 0.000 0.988 264 S CB -0.097 62.529 63.200 -0.957 0.000 0.838 264 S HN 0.288 nan 8.310 nan 0.000 0.462 265 L N -0.132 120.792 121.223 -0.498 0.000 2.156 265 L HA -0.013 4.328 4.340 0.002 0.000 0.208 265 L C 2.247 178.850 176.870 -0.445 0.000 1.095 265 L CA 1.220 55.640 54.840 -0.700 0.000 0.770 265 L CB -0.632 40.862 42.059 -0.942 0.000 0.914 265 L HN 0.425 nan 8.230 nan 0.000 0.439 266 Y N 0.241 120.219 120.300 -0.536 0.000 2.114 266 Y HA -0.353 4.198 4.550 0.002 0.000 0.282 266 Y C 2.257 177.913 175.900 -0.408 0.000 1.165 266 Y CA 1.887 59.693 58.100 -0.490 0.000 1.148 266 Y CB -0.405 37.680 38.460 -0.624 0.000 0.972 266 Y HN 0.063 nan 8.280 nan 0.000 0.504 267 Y N -0.130 120.131 120.300 -0.065 0.000 2.516 267 Y HA -0.057 4.494 4.550 0.002 0.000 0.291 267 Y C 2.005 177.806 175.900 -0.164 0.000 1.131 267 Y CA 0.688 58.742 58.100 -0.076 0.000 1.281 267 Y CB -0.035 38.451 38.460 0.043 0.000 1.013 267 Y HN -0.058 nan 8.280 nan 0.000 0.554 268 K N -0.113 120.212 120.400 -0.126 0.000 2.486 268 K HA 0.083 4.404 4.320 0.002 0.000 0.194 268 K C 1.406 178.003 176.600 -0.006 0.000 1.033 268 K CA 0.876 57.107 56.287 -0.093 0.000 1.004 268 K CB -0.377 31.997 32.500 -0.210 0.000 0.798 268 K HN 0.436 nan 8.250 nan 0.000 0.495 269 G N 1.161 109.901 108.800 -0.101 0.000 2.132 269 G HA2 -0.261 3.700 3.960 0.002 0.000 0.234 269 G HA3 -0.261 3.700 3.960 0.002 0.000 0.234 269 G C 0.047 174.918 174.900 -0.048 0.000 0.989 269 G CA -0.379 44.648 45.100 -0.122 0.000 0.676 269 G HN 0.278 nan 8.290 nan 0.000 0.522 270 F N 1.424 121.196 119.950 -0.297 0.000 2.529 270 F HA 0.276 4.804 4.527 0.002 0.000 0.365 270 F C 1.296 176.937 175.800 -0.265 0.000 1.102 270 F CA -0.431 57.398 58.000 -0.286 0.000 1.271 270 F CB 0.658 39.457 39.000 -0.335 0.000 1.120 270 F HN 0.088 nan 8.300 nan 0.000 0.579 271 E N 3.865 123.969 120.200 -0.160 0.000 2.481 271 E HA -0.136 4.215 4.350 0.002 0.000 0.263 271 E C 0.865 177.409 176.600 -0.094 0.000 0.992 271 E CA -0.309 56.009 56.400 -0.137 0.000 0.938 271 E CB 0.915 30.518 29.700 -0.162 0.000 0.933 271 E HN 0.764 nan 8.360 nan 0.000 0.453 272 M N 4.697 124.221 119.600 -0.127 0.000 2.082 272 M HA -0.234 4.248 4.480 0.002 0.000 0.258 272 M C 1.612 177.891 176.300 -0.035 0.000 1.069 272 M CA 1.992 57.207 55.300 -0.143 0.000 1.102 272 M CB -0.058 32.197 32.600 -0.574 0.000 1.336 272 M HN 0.578 nan 8.290 nan 0.000 0.404 273 E N -0.617 119.479 120.200 -0.174 0.000 2.051 273 E HA -0.267 4.084 4.350 0.002 0.000 0.192 273 E C 2.075 178.656 176.600 -0.032 0.000 0.991 273 E CA 1.477 57.669 56.400 -0.346 0.000 0.799 273 E CB -0.394 28.780 29.700 -0.877 0.000 0.748 273 E HN 0.543 nan 8.360 nan 0.000 0.449 274 K N 0.933 121.316 120.400 -0.027 0.000 2.063 274 K HA -0.169 4.152 4.320 0.002 0.000 0.208 274 K C 2.187 178.919 176.600 0.219 0.000 1.048 274 K CA 1.213 57.548 56.287 0.079 0.000 0.928 274 K CB -0.125 32.298 32.500 -0.130 0.000 0.713 274 K HN 0.081 nan 8.250 nan 0.000 0.442 275 A N 1.247 124.190 122.820 0.204 0.000 1.908 275 A HA -0.166 4.155 4.320 0.002 0.000 0.218 275 A C 2.036 179.860 177.584 0.400 0.000 1.181 275 A CA 1.389 53.546 52.037 0.199 0.000 0.627 275 A CB -0.567 18.423 19.000 -0.016 0.000 0.818 275 A HN 0.393 nan 8.150 nan 0.000 0.445 276 L N -0.160 121.354 121.223 0.486 0.000 2.156 276 L HA -0.103 4.238 4.340 0.002 0.000 0.208 276 L C 1.554 178.610 176.870 0.309 0.000 1.095 276 L CA 2.141 57.222 54.840 0.402 0.000 0.770 276 L CB -0.553 41.686 42.059 0.299 0.000 0.914 276 L HN 0.306 nan 8.230 nan 0.000 0.439 277 D N -1.271 119.347 120.400 0.364 0.000 2.123 277 D HA -0.230 4.411 4.640 0.002 0.000 0.196 277 D C 2.042 178.519 176.300 0.294 0.000 0.992 277 D CA 1.517 55.713 54.000 0.327 0.000 0.833 277 D CB -0.194 40.827 40.800 0.368 0.000 0.954 277 D HN 0.358 nan 8.370 nan 0.000 0.455 278 Y N 1.106 121.481 120.300 0.126 0.000 2.220 278 Y HA -0.004 4.547 4.550 0.002 0.000 0.291 278 Y C 2.450 178.339 175.900 -0.019 0.000 1.129 278 Y CA 0.670 58.799 58.100 0.049 0.000 1.161 278 Y CB -0.689 37.820 38.460 0.080 0.000 0.997 278 Y HN -0.083 nan 8.280 nan 0.000 0.522 279 A N 0.006 122.944 122.820 0.196 0.000 1.933 279 A HA -0.142 4.179 4.320 0.002 0.000 0.218 279 A C 2.167 179.763 177.584 0.021 0.000 1.175 279 A CA 1.474 53.569 52.037 0.098 0.000 0.628 279 A CB -0.827 18.278 19.000 0.176 0.000 0.814 279 A HN 0.341 nan 8.150 nan 0.000 0.444 280 I N 0.100 120.695 120.570 0.041 0.000 2.264 280 I HA -0.192 3.979 4.170 0.002 0.000 0.248 280 I C 2.457 178.538 176.117 -0.060 0.000 1.111 280 I CA 1.204 62.517 61.300 0.021 0.000 1.382 280 I CB -1.174 36.864 38.000 0.065 0.000 1.060 280 I HN 0.148 nan 8.210 nan 0.000 0.418 281 V N 1.283 121.073 119.914 -0.206 0.000 2.295 281 V HA -0.246 3.876 4.120 0.002 0.000 0.246 281 V C 2.832 178.667 176.094 -0.432 0.000 1.049 281 V CA 1.775 63.701 62.300 -0.623 0.000 1.024 281 V CB -1.112 30.194 31.823 -0.861 0.000 0.648 281 V HN 0.450 nan 8.190 nan 0.000 0.447 282 A N 0.918 123.596 122.820 -0.236 0.000 1.883 282 A HA -0.231 4.091 4.320 0.002 0.000 0.217 282 A C 2.554 180.067 177.584 -0.117 0.000 1.186 282 A CA 2.504 54.448 52.037 -0.156 0.000 0.624 282 A CB -0.852 18.087 19.000 -0.102 0.000 0.822 282 A HN 0.693 nan 8.150 nan 0.000 0.444 283 S N -1.022 114.624 115.700 -0.090 0.000 2.402 283 S HA -0.132 4.339 4.470 0.002 0.000 0.229 283 S C 1.831 176.411 174.600 -0.033 0.000 1.021 283 S CA 1.796 59.965 58.200 -0.052 0.000 0.974 283 S CB -1.122 62.060 63.200 -0.030 0.000 0.800 283 S HN 0.499 nan 8.310 nan 0.000 0.484 284 T N 3.331 117.853 114.554 -0.052 0.000 2.674 284 T HA 0.066 4.417 4.350 0.002 0.000 0.265 284 T C 1.740 176.432 174.700 -0.013 0.000 1.039 284 T CA 1.603 63.698 62.100 -0.009 0.000 1.150 284 T CB -0.628 68.214 68.868 -0.042 0.000 0.864 284 T HN 0.310 nan 8.240 nan 0.000 0.427 285 L N 0.941 122.120 121.223 -0.073 0.000 2.083 285 L HA -0.124 4.218 4.340 0.002 0.000 0.209 285 L C 2.554 179.417 176.870 -0.013 0.000 1.083 285 L CA 1.120 55.944 54.840 -0.026 0.000 0.752 285 L CB -0.605 41.421 42.059 -0.056 0.000 0.899 285 L HN 0.266 nan 8.230 nan 0.000 0.433 286 N N -0.060 118.623 118.700 -0.027 0.000 2.120 286 N HA -0.183 4.558 4.740 0.002 0.000 0.188 286 N C 1.757 177.265 175.510 -0.003 0.000 1.024 286 N CA 1.449 54.487 53.050 -0.020 0.000 0.852 286 N CB -0.048 38.421 38.487 -0.029 0.000 1.003 286 N HN 0.265 nan 8.380 nan 0.000 0.424 287 V N -1.425 118.498 119.914 0.016 0.000 3.241 287 V HA -0.013 4.108 4.120 0.002 0.000 0.269 287 V C 1.428 177.550 176.094 0.047 0.000 1.151 287 V CA 1.189 63.512 62.300 0.039 0.000 1.158 287 V CB -0.620 31.236 31.823 0.056 0.000 0.764 287 V HN 0.311 nan 8.190 nan 0.000 0.508 288 M N 0.618 120.239 119.600 0.035 0.000 2.556 288 M HA 0.412 4.894 4.480 0.002 0.000 0.245 288 M C 0.594 176.911 176.300 0.029 0.000 1.128 288 M CA 0.685 56.010 55.300 0.040 0.000 1.069 288 M CB 0.225 32.849 32.600 0.039 0.000 1.469 288 M HN 0.657 nan 8.290 nan 0.000 0.494 289 I N -3.041 117.533 120.570 0.007 0.000 3.042 289 I HA 0.508 4.680 4.170 0.002 0.000 0.310 289 I C -0.676 175.411 176.117 -0.051 0.000 1.117 289 I CA -1.301 59.991 61.300 -0.014 0.000 1.003 289 I CB 1.748 39.734 38.000 -0.023 0.000 1.228 289 I HN -0.137 nan 8.210 nan 0.000 0.443 290 R N 2.166 122.627 120.500 -0.066 0.000 2.389 290 R HA 0.628 4.970 4.340 0.002 0.000 0.295 290 R C -0.214 175.829 176.300 -0.428 0.000 1.075 290 R CA 0.045 56.064 56.100 -0.135 0.000 1.005 290 R CB 0.864 31.160 30.300 -0.007 0.000 0.987 290 R HN 1.119 nan 8.270 nan 0.000 0.452 291 G N 2.667 111.108 108.800 -0.597 0.000 3.326 291 G HA2 -0.117 3.845 3.960 0.002 0.000 0.681 291 G HA3 -0.117 3.845 3.960 0.002 0.000 0.681 291 G C -0.601 174.107 174.900 -0.320 0.000 1.255 291 G CA -0.917 43.666 45.100 -0.860 0.000 0.976 291 G HN 0.586 nan 8.290 nan 0.000 0.563 292 D N 0.728 121.009 120.400 -0.198 0.000 2.269 292 D HA 0.037 4.678 4.640 0.002 0.000 0.208 292 D C 2.227 178.515 176.300 -0.021 0.000 0.963 292 D CA 1.456 55.419 54.000 -0.061 0.000 0.864 292 D CB 0.386 41.190 40.800 0.007 0.000 0.936 292 D HN 0.642 nan 8.370 nan 0.000 0.505 293 Q N -0.618 119.183 119.800 0.002 0.000 2.342 293 Q HA 0.027 4.368 4.340 0.002 0.000 0.261 293 Q C 1.323 177.429 176.000 0.177 0.000 0.841 293 Q CA -0.073 55.810 55.803 0.134 0.000 0.969 293 Q CB 0.649 29.573 28.738 0.309 0.000 1.136 293 Q HN 0.204 nan 8.270 nan 0.000 0.528 294 E N 1.524 121.808 120.200 0.139 0.000 2.333 294 E HA -0.146 4.205 4.350 0.002 0.000 0.198 294 E C 0.681 177.339 176.600 0.097 0.000 1.007 294 E CA 0.956 57.470 56.400 0.189 0.000 0.845 294 E CB -0.248 29.574 29.700 0.202 0.000 0.766 294 E HN 0.344 nan 8.360 nan 0.000 0.507 295 N N 0.891 119.618 118.700 0.044 0.000 2.416 295 N HA 0.075 4.816 4.740 0.002 0.000 0.267 295 N C -0.445 175.067 175.510 0.003 0.000 1.294 295 N CA -0.296 52.768 53.050 0.023 0.000 0.891 295 N CB -0.462 38.033 38.487 0.014 0.000 1.238 295 N HN -0.008 nan 8.380 nan 0.000 0.508 296 L N 1.661 122.891 121.223 0.011 0.000 2.534 296 L HA 0.224 4.566 4.340 0.002 0.000 0.271 296 L C -1.807 175.050 176.870 -0.021 0.000 1.178 296 L CA -1.088 53.745 54.840 -0.011 0.000 0.907 296 L CB 0.247 42.307 42.059 0.001 0.000 1.164 296 L HN 0.112 nan 8.230 nan 0.000 0.482 297 P HA 0.199 nan 4.420 nan 0.000 0.281 297 P C -0.478 176.799 177.300 -0.038 0.000 1.249 297 P CA -0.609 62.466 63.100 -0.041 0.000 0.810 297 P CB 1.044 32.703 31.700 -0.067 0.000 1.008 298 T N -1.896 112.642 114.554 -0.027 0.000 2.828 298 T HA 0.112 4.463 4.350 0.002 0.000 0.290 298 T C 1.350 176.048 174.700 -0.002 0.000 1.019 298 T CA -0.077 62.009 62.100 -0.022 0.000 1.031 298 T CB -0.597 68.263 68.868 -0.013 0.000 1.001 298 T HN 0.341 nan 8.240 nan 0.000 0.531 299 T N 1.282 115.846 114.554 0.017 0.000 2.699 299 T HA -0.173 4.178 4.350 0.002 0.000 0.268 299 T C 1.972 176.746 174.700 0.124 0.000 1.036 299 T CA 1.831 63.997 62.100 0.110 0.000 1.147 299 T CB -0.367 68.567 68.868 0.110 0.000 0.862 299 T HN 0.837 nan 8.240 nan 0.000 0.446 300 K N 1.358 121.802 120.400 0.073 0.000 2.057 300 K HA -0.150 4.171 4.320 0.002 0.000 0.207 300 K C 1.591 178.211 176.600 0.032 0.000 1.049 300 K CA 1.723 58.046 56.287 0.059 0.000 0.931 300 K CB -0.448 32.075 32.500 0.039 0.000 0.714 300 K HN 0.204 nan 8.250 nan 0.000 0.440 301 D N 1.645 122.054 120.400 0.015 0.000 2.104 301 D HA -0.094 4.548 4.640 0.002 0.000 0.194 301 D C 2.146 178.442 176.300 -0.007 0.000 0.994 301 D CA 1.109 55.113 54.000 0.006 0.000 0.830 301 D CB -0.277 40.521 40.800 -0.003 0.000 0.959 301 D HN 0.270 nan 8.370 nan 0.000 0.452 302 I N 0.951 121.485 120.570 -0.061 0.000 2.208 302 I HA -0.252 3.920 4.170 0.002 0.000 0.245 302 I C 2.229 178.223 176.117 -0.205 0.000 1.097 302 I CA 1.197 62.379 61.300 -0.197 0.000 1.363 302 I CB -0.246 37.572 38.000 -0.303 0.000 1.051 302 I HN -0.000 nan 8.210 nan 0.000 0.413 303 E N 0.275 120.406 120.200 -0.115 0.000 2.072 303 E HA -0.163 4.188 4.350 0.002 0.000 0.191 303 E C 2.140 178.741 176.600 0.003 0.000 0.985 303 E CA 1.764 58.135 56.400 -0.048 0.000 0.801 303 E CB -0.085 29.659 29.700 0.073 0.000 0.750 303 E HN 0.449 nan 8.360 nan 0.000 0.452 304 T N 1.173 115.738 114.554 0.018 0.000 2.635 304 T HA -0.222 4.129 4.350 0.002 0.000 0.267 304 T C 1.508 176.222 174.700 0.023 0.000 1.040 304 T CA 1.383 63.492 62.100 0.016 0.000 1.156 304 T CB -0.518 68.359 68.868 0.015 0.000 0.863 304 T HN 0.177 nan 8.240 nan 0.000 0.430 305 F N 1.743 121.619 119.950 -0.124 0.000 2.063 305 F HA -0.150 4.379 4.527 0.002 0.000 0.298 305 F C 1.975 177.681 175.800 -0.156 0.000 1.109 305 F CA 1.352 59.256 58.000 -0.160 0.000 1.212 305 F CB -0.589 38.283 39.000 -0.214 0.000 0.973 305 F HN 0.067 nan 8.300 nan 0.000 0.480 306 L N -0.345 121.000 121.223 0.203 0.000 2.093 306 L HA -0.160 4.182 4.340 0.002 0.000 0.208 306 L C 2.686 179.572 176.870 0.028 0.000 1.085 306 L CA 1.144 56.064 54.840 0.134 0.000 0.755 306 L CB -0.630 41.460 42.059 0.052 0.000 0.904 306 L HN 0.042 nan 8.230 nan 0.000 0.435 307 R N -0.367 120.135 120.500 0.003 0.000 2.091 307 R HA -0.167 4.174 4.340 0.002 0.000 0.238 307 R C 2.206 178.477 176.300 -0.048 0.000 1.136 307 R CA 1.260 57.352 56.100 -0.013 0.000 0.959 307 R CB -0.084 30.211 30.300 -0.010 0.000 0.856 307 R HN 0.331 nan 8.270 nan 0.000 0.437 308 E N -0.052 120.086 120.200 -0.103 0.000 2.102 308 E HA -0.005 4.346 4.350 0.002 0.000 0.190 308 E C 0.817 177.304 176.600 -0.190 0.000 0.971 308 E CA 0.344 56.657 56.400 -0.144 0.000 0.821 308 E CB 0.085 29.678 29.700 -0.177 0.000 0.777 308 E HN 0.061 nan 8.360 nan 0.000 0.460 309 M N 0.000 119.415 119.600 -0.308 0.000 2.572 309 M HA 0.000 4.481 4.480 0.002 0.000 0.227 309 M CA 0.000 55.107 55.300 -0.322 0.000 0.988 309 M CB 0.000 32.158 32.600 -0.737 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411