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 1kbq_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRRALIVLAH SERTSFNYAM KEAAAAALKK KGWEVVESDL YAMNFNPIIS DATA SEQUENCE RKDITGKLKD PANFQYPAES VLAYKEGHLS PDIVAEQKKL EAADLVIFQF DATA SEQUENCE PLQWFGVPAI LKGWFERVFI GEFAYTYAAM YDKGPFRSKK AVLSITTGGS DATA SEQUENCE GSMYSLQGIH GDMNVILWPI QSGILHFCGF QVLEPQLTYS IGHTPADARI DATA SEQUENCE QILEGWKKRL ENIWDETPLY FAPSSLFDLN FQAGFLMKKE VQDEEKNKKF DATA SEQUENCE GLSVGHHLGK SIPTDNQIKA RK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 2 G C 0.000 174.649 174.900 -0.419 0.000 0.946 2 G CA 0.000 44.910 45.100 -0.317 0.000 0.502 3 R N 0.278 120.352 120.500 -0.711 0.000 2.532 3 R HA 0.698 5.043 4.340 0.009 0.000 0.272 3 R C -0.459 175.587 176.300 -0.422 0.000 1.032 3 R CA -0.471 55.122 56.100 -0.845 0.000 1.089 3 R CB 1.359 30.604 30.300 -1.758 0.000 1.098 3 R HN 0.329 nan 8.270 nan 0.000 0.526 4 R N 0.407 120.841 120.500 -0.111 0.000 2.562 4 R HA 0.542 4.887 4.340 0.009 0.000 0.298 4 R C -1.062 175.458 176.300 0.366 0.000 0.961 4 R CA -0.614 55.582 56.100 0.160 0.000 0.881 4 R CB 2.182 32.521 30.300 0.065 0.000 1.159 4 R HN 0.584 nan 8.270 nan 0.000 0.450 5 A N 2.685 125.705 122.820 0.335 0.000 2.355 5 A HA 0.670 4.995 4.320 0.009 0.000 0.324 5 A C -1.479 176.129 177.584 0.040 0.000 1.117 5 A CA -0.660 51.468 52.037 0.152 0.000 0.785 5 A CB 1.318 20.259 19.000 -0.099 0.000 1.254 5 A HN 0.530 nan 8.150 nan 0.000 0.453 6 L N 2.615 123.832 121.223 -0.010 0.000 2.349 6 L HA 0.693 5.038 4.340 0.009 0.000 0.278 6 L C -1.260 175.505 176.870 -0.175 0.000 0.996 6 L CA -0.218 54.586 54.840 -0.059 0.000 0.825 6 L CB 1.100 43.151 42.059 -0.012 0.000 1.243 6 L HN 0.567 nan 8.230 nan 0.000 0.412 7 I N 6.170 126.628 120.570 -0.185 0.000 2.354 7 I HA 0.354 4.529 4.170 0.009 0.000 0.286 7 I C -0.646 175.300 176.117 -0.284 0.000 1.007 7 I CA -0.869 60.291 61.300 -0.235 0.000 1.167 7 I CB 1.639 39.534 38.000 -0.175 0.000 1.320 7 I HN 0.269 nan 8.210 nan 0.000 0.458 8 V N 7.250 126.902 119.914 -0.437 0.000 2.364 8 V HA 0.296 4.422 4.120 0.009 0.000 0.272 8 V C -0.133 175.802 176.094 -0.265 0.000 1.036 8 V CA -0.521 61.489 62.300 -0.484 0.000 0.880 8 V CB 1.465 32.786 31.823 -0.837 0.000 0.991 8 V HN 0.432 nan 8.190 nan 0.000 0.460 9 L N 5.137 126.253 121.223 -0.178 0.000 2.329 9 L HA 0.880 5.225 4.340 0.009 0.000 0.279 9 L C 0.213 177.101 176.870 0.031 0.000 1.014 9 L CA -0.227 54.595 54.840 -0.031 0.000 0.814 9 L CB 1.656 43.711 42.059 -0.006 0.000 1.257 9 L HN 0.659 nan 8.230 nan 0.000 0.424 10 A N 4.592 127.497 122.820 0.142 0.000 2.978 10 A HA 0.579 4.904 4.320 0.009 0.000 0.341 10 A C -1.073 176.726 177.584 0.359 0.000 1.105 10 A CA -0.301 51.866 52.037 0.215 0.000 0.819 10 A CB -0.433 18.616 19.000 0.082 0.000 1.080 10 A HN 0.767 nan 8.150 nan 0.000 0.476 11 H N 0.909 120.150 119.070 0.284 0.000 3.099 11 H HA 0.218 4.779 4.556 0.009 0.000 0.342 11 H C 0.759 175.922 175.328 -0.275 0.000 1.054 11 H CA 0.245 56.303 56.048 0.016 0.000 1.328 11 H CB 2.238 32.023 29.762 0.039 0.000 1.876 11 H HN 0.480 nan 8.280 nan 0.000 0.495 12 S N 2.681 117.883 115.700 -0.829 0.000 2.453 12 S HA -0.006 4.469 4.470 0.009 0.000 0.231 12 S C 0.209 174.724 174.600 -0.142 0.000 1.005 12 S CA 0.382 58.090 58.200 -0.819 0.000 0.949 12 S CB 0.220 62.750 63.200 -1.117 0.000 0.774 12 S HN 0.463 nan 8.310 nan 0.000 0.510 13 E N 1.383 121.690 120.200 0.177 0.000 2.115 13 E HA 0.380 4.735 4.350 0.009 0.000 0.282 13 E C 0.194 176.687 176.600 -0.179 0.000 0.987 13 E CA -0.378 56.020 56.400 -0.003 0.000 0.797 13 E CB 1.278 31.014 29.700 0.060 0.000 1.086 13 E HN 0.141 nan 8.360 nan 0.000 0.397 14 R N 0.680 120.984 120.500 -0.326 0.000 2.241 14 R HA -0.076 4.270 4.340 0.009 0.000 0.224 14 R C 1.799 177.826 176.300 -0.455 0.000 1.101 14 R CA 1.399 57.049 56.100 -0.749 0.000 0.995 14 R CB -0.336 29.556 30.300 -0.679 0.000 0.870 14 R HN 0.556 nan 8.270 nan 0.000 0.463 15 T N -2.876 111.540 114.554 -0.229 0.000 3.107 15 T HA 0.126 4.482 4.350 0.009 0.000 0.249 15 T C 0.789 175.438 174.700 -0.085 0.000 1.096 15 T CA 0.056 62.084 62.100 -0.120 0.000 1.012 15 T CB -0.107 68.713 68.868 -0.080 0.000 0.977 15 T HN 0.123 nan 8.240 nan 0.000 0.527 16 S N 0.344 115.943 115.700 -0.169 0.000 2.600 16 S HA 0.371 4.847 4.470 0.009 0.000 0.265 16 S C 0.682 175.230 174.600 -0.086 0.000 1.325 16 S CA -0.819 57.245 58.200 -0.228 0.000 1.002 16 S CB 0.307 62.983 63.200 -0.872 0.000 0.921 16 S HN 0.126 nan 8.310 nan 0.000 0.554 17 F N 1.642 121.491 119.950 -0.167 0.000 2.186 17 F HA -0.023 4.510 4.527 0.009 0.000 0.299 17 F C 2.192 177.920 175.800 -0.120 0.000 1.090 17 F CA 1.426 59.361 58.000 -0.108 0.000 1.307 17 F CB -0.681 38.262 39.000 -0.095 0.000 1.019 17 F HN 0.645 nan 8.300 nan 0.000 0.489 18 N N -0.653 117.964 118.700 -0.139 0.000 2.104 18 N HA -0.287 4.458 4.740 0.009 0.000 0.190 18 N C 1.893 177.285 175.510 -0.197 0.000 1.024 18 N CA 1.705 54.653 53.050 -0.170 0.000 0.853 18 N CB -0.704 37.754 38.487 -0.049 0.000 1.008 18 N HN 0.382 nan 8.380 nan 0.000 0.424 19 Y N 1.678 121.811 120.300 -0.278 0.000 2.224 19 Y HA -0.130 4.425 4.550 0.009 0.000 0.289 19 Y C 2.392 178.165 175.900 -0.212 0.000 1.146 19 Y CA 1.430 59.410 58.100 -0.199 0.000 1.182 19 Y CB -0.377 37.975 38.460 -0.180 0.000 0.983 19 Y HN 0.056 nan 8.280 nan 0.000 0.524 20 A N -0.037 122.661 122.820 -0.203 0.000 1.933 20 A HA -0.203 4.123 4.320 0.009 0.000 0.218 20 A C 2.221 179.573 177.584 -0.387 0.000 1.175 20 A CA 1.890 53.748 52.037 -0.298 0.000 0.628 20 A CB -0.625 18.134 19.000 -0.402 0.000 0.814 20 A HN 0.488 nan 8.150 nan 0.000 0.444 21 M N -0.696 118.612 119.600 -0.487 0.000 2.254 21 M HA -0.090 4.396 4.480 0.009 0.000 0.265 21 M C 2.199 178.438 176.300 -0.101 0.000 1.066 21 M CA 1.516 56.633 55.300 -0.304 0.000 1.123 21 M CB -0.691 31.663 32.600 -0.410 0.000 1.388 21 M HN 0.522 nan 8.290 nan 0.000 0.425 22 K N 1.401 121.664 120.400 -0.228 0.000 2.025 22 K HA -0.181 4.144 4.320 0.009 0.000 0.207 22 K C 1.750 178.187 176.600 -0.271 0.000 1.049 22 K CA 1.748 57.895 56.287 -0.235 0.000 0.933 22 K CB -0.044 32.238 32.500 -0.364 0.000 0.714 22 K HN 0.537 nan 8.250 nan 0.000 0.438 23 E N 0.135 120.118 120.200 -0.363 0.000 2.106 23 E HA -0.152 4.204 4.350 0.009 0.000 0.192 23 E C 1.923 178.417 176.600 -0.177 0.000 0.984 23 E CA 1.050 57.286 56.400 -0.274 0.000 0.806 23 E CB -0.333 29.219 29.700 -0.248 0.000 0.750 23 E HN 0.295 nan 8.360 nan 0.000 0.458 24 A N 1.840 124.571 122.820 -0.147 0.000 1.933 24 A HA -0.022 4.303 4.320 0.009 0.000 0.218 24 A C 2.509 179.985 177.584 -0.181 0.000 1.175 24 A CA 1.852 53.824 52.037 -0.110 0.000 0.628 24 A CB -0.741 18.241 19.000 -0.030 0.000 0.814 24 A HN 0.413 nan 8.150 nan 0.000 0.444 25 A N -0.173 122.530 122.820 -0.196 0.000 1.898 25 A HA 0.214 4.539 4.320 0.009 0.000 0.216 25 A C 2.521 179.918 177.584 -0.311 0.000 1.181 25 A CA 1.962 53.778 52.037 -0.369 0.000 0.620 25 A CB -1.052 17.803 19.000 -0.240 0.000 0.819 25 A HN 1.027 nan 8.150 nan 0.000 0.442 26 A N 0.037 122.724 122.820 -0.222 0.000 1.883 26 A HA 0.104 4.430 4.320 0.009 0.000 0.217 26 A C 2.536 180.026 177.584 -0.157 0.000 1.186 26 A CA 2.364 54.292 52.037 -0.183 0.000 0.624 26 A CB -1.139 17.771 19.000 -0.150 0.000 0.822 26 A HN 1.078 nan 8.150 nan 0.000 0.444 27 A N -0.232 122.501 122.820 -0.144 0.000 1.877 27 A HA 0.133 4.459 4.320 0.009 0.000 0.216 27 A C 2.543 180.053 177.584 -0.123 0.000 1.186 27 A CA 2.340 54.312 52.037 -0.110 0.000 0.620 27 A CB -1.121 17.823 19.000 -0.093 0.000 0.822 27 A HN 1.116 nan 8.150 nan 0.000 0.443 28 A N -0.781 121.932 122.820 -0.178 0.000 1.902 28 A HA 0.008 4.334 4.320 0.009 0.000 0.217 28 A C 2.041 179.502 177.584 -0.204 0.000 1.181 28 A CA 1.748 53.667 52.037 -0.196 0.000 0.623 28 A CB -0.546 18.284 19.000 -0.283 0.000 0.818 28 A HN 0.397 nan 8.150 nan 0.000 0.443 29 L N -0.241 120.804 121.223 -0.297 0.000 2.056 29 L HA -0.094 4.252 4.340 0.009 0.000 0.207 29 L C 2.381 179.229 176.870 -0.036 0.000 1.078 29 L CA 1.918 56.541 54.840 -0.362 0.000 0.749 29 L CB -0.563 41.121 42.059 -0.624 0.000 0.901 29 L HN 0.299 nan 8.230 nan 0.000 0.433 30 K N -0.171 120.207 120.400 -0.038 0.000 2.057 30 K HA -0.180 4.145 4.320 0.009 0.000 0.207 30 K C 1.950 178.572 176.600 0.036 0.000 1.049 30 K CA 1.317 57.620 56.287 0.028 0.000 0.931 30 K CB -0.157 32.336 32.500 -0.012 0.000 0.714 30 K HN 0.262 nan 8.250 nan 0.000 0.440 31 K N 0.484 120.886 120.400 0.004 0.000 2.442 31 K HA -0.046 4.279 4.320 0.009 0.000 0.198 31 K C 1.218 177.839 176.600 0.034 0.000 1.042 31 K CA 0.659 56.950 56.287 0.006 0.000 0.958 31 K CB 0.216 32.706 32.500 -0.017 0.000 0.766 31 K HN -0.059 nan 8.250 nan 0.000 0.474 32 K N -0.318 120.134 120.400 0.086 0.000 2.397 32 K HA 0.099 4.424 4.320 0.009 0.000 0.202 32 K C 0.698 177.388 176.600 0.150 0.000 1.022 32 K CA 0.387 56.756 56.287 0.138 0.000 1.141 32 K CB 1.214 33.842 32.500 0.214 0.000 0.857 32 K HN 0.330 nan 8.250 nan 0.000 0.514 33 G N 0.901 109.767 108.800 0.111 0.000 2.157 33 G HA2 -0.219 3.746 3.960 0.009 0.000 0.248 33 G HA3 -0.219 3.746 3.960 0.009 0.000 0.248 33 G C -0.345 174.576 174.900 0.035 0.000 0.979 33 G CA -0.185 44.936 45.100 0.035 0.000 0.650 33 G HN 0.187 nan 8.290 nan 0.000 0.529 34 W N 1.124 122.375 121.300 -0.082 0.000 2.202 34 W HA 0.616 5.281 4.660 0.009 0.000 0.332 34 W C 0.778 177.252 176.519 -0.076 0.000 1.263 34 W CA -0.446 56.844 57.345 -0.091 0.000 1.223 34 W CB 0.574 29.974 29.460 -0.100 0.000 1.128 34 W HN 0.098 nan 8.180 nan 0.000 0.573 35 E N 1.186 121.496 120.200 0.183 0.000 2.174 35 E HA 0.353 4.708 4.350 0.009 0.000 0.282 35 E C -1.067 175.608 176.600 0.125 0.000 0.992 35 E CA -0.564 55.896 56.400 0.100 0.000 0.803 35 E CB 1.446 31.173 29.700 0.044 0.000 1.090 35 E HN 0.070 nan 8.360 nan 0.000 0.396 36 V N 4.303 124.256 119.914 0.065 0.000 2.417 36 V HA 0.314 4.440 4.120 0.009 0.000 0.291 36 V C -0.115 175.982 176.094 0.005 0.000 1.024 36 V CA -0.710 61.603 62.300 0.021 0.000 0.861 36 V CB 1.710 33.511 31.823 -0.037 0.000 0.985 36 V HN 0.394 nan 8.190 nan 0.000 0.436 37 V N 4.279 124.195 119.914 0.003 0.000 2.715 37 V HA 0.548 4.674 4.120 0.009 0.000 0.310 37 V C -0.177 175.900 176.094 -0.027 0.000 1.054 37 V CA -0.685 61.617 62.300 0.003 0.000 0.928 37 V CB 2.206 34.047 31.823 0.030 0.000 1.007 37 V HN 0.914 nan 8.190 nan 0.000 0.437 38 E N 0.994 121.180 120.200 -0.023 0.000 2.263 38 E HA 0.638 4.994 4.350 0.009 0.000 0.264 38 E C -1.103 175.474 176.600 -0.038 0.000 0.923 38 E CA -0.575 55.795 56.400 -0.051 0.000 0.802 38 E CB 2.106 31.779 29.700 -0.046 0.000 1.228 38 E HN 0.545 nan 8.360 nan 0.000 0.417 39 S N 1.628 117.272 115.700 -0.093 0.000 2.216 39 S HA 0.064 4.540 4.470 0.009 0.000 0.156 39 S C -1.221 173.294 174.600 -0.141 0.000 1.665 39 S CA -0.590 57.541 58.200 -0.114 0.000 1.262 39 S CB 0.271 63.343 63.200 -0.212 0.000 1.207 39 S HN 0.412 nan 8.310 nan 0.000 0.427 40 D N 3.334 123.714 120.400 -0.034 0.000 2.483 40 D HA 0.179 4.824 4.640 0.009 0.000 0.220 40 D C 1.405 177.739 176.300 0.055 0.000 1.173 40 D CA -0.342 53.677 54.000 0.031 0.000 0.964 40 D CB 0.158 41.022 40.800 0.107 0.000 1.046 40 D HN 0.397 nan 8.370 nan 0.000 0.517 41 L N 2.628 123.837 121.223 -0.023 0.000 2.051 41 L HA -0.285 4.061 4.340 0.009 0.000 0.214 41 L C 1.733 178.642 176.870 0.065 0.000 1.076 41 L CA 1.325 56.152 54.840 -0.022 0.000 0.758 41 L CB -0.663 41.290 42.059 -0.176 0.000 0.890 41 L HN 0.424 nan 8.230 nan 0.000 0.433 42 Y N -0.046 120.300 120.300 0.078 0.000 2.163 42 Y HA -0.184 4.371 4.550 0.010 0.000 0.288 42 Y C 2.705 178.655 175.900 0.083 0.000 1.136 42 Y CA 1.362 59.513 58.100 0.085 0.000 1.147 42 Y CB -0.547 37.959 38.460 0.078 0.000 0.987 42 Y HN 0.107 nan 8.280 nan 0.000 0.509 43 A N -0.324 122.643 122.820 0.245 0.000 1.933 43 A HA -0.222 4.103 4.320 0.009 0.000 0.218 43 A C 2.130 179.793 177.584 0.133 0.000 1.175 43 A CA 1.901 54.035 52.037 0.162 0.000 0.628 43 A CB -0.749 18.337 19.000 0.143 0.000 0.814 43 A HN 0.491 nan 8.150 nan 0.000 0.444 44 M N -1.171 118.513 119.600 0.141 0.000 2.562 44 M HA 0.029 4.514 4.480 0.009 0.000 0.257 44 M C 0.469 176.854 176.300 0.141 0.000 1.099 44 M CA 0.225 55.611 55.300 0.143 0.000 1.099 44 M CB -0.081 32.627 32.600 0.181 0.000 1.427 44 M HN 0.490 nan 8.290 nan 0.000 0.489 45 N N 1.296 120.073 118.700 0.128 0.000 2.725 45 N HA -0.213 4.533 4.740 0.009 0.000 0.251 45 N C -0.852 174.704 175.510 0.077 0.000 1.031 45 N CA 0.296 53.395 53.050 0.082 0.000 0.720 45 N CB -0.939 37.584 38.487 0.060 0.000 0.930 45 N HN 0.270 nan 8.380 nan 0.000 0.543 46 F N 1.938 121.871 119.950 -0.028 0.000 2.538 46 F HA 0.092 4.624 4.527 0.008 0.000 0.371 46 F C 1.180 176.963 175.800 -0.027 0.000 1.087 46 F CA -0.116 57.883 58.000 -0.002 0.000 1.250 46 F CB 0.287 39.306 39.000 0.031 0.000 1.110 46 F HN 0.172 nan 8.300 nan 0.000 0.570 47 N N 8.086 126.295 118.700 -0.818 0.000 2.401 47 N HA 0.170 4.916 4.740 0.009 0.000 0.255 47 N C -2.041 173.078 175.510 -0.652 0.000 1.110 47 N CA -1.483 51.228 53.050 -0.565 0.000 0.949 47 N CB 0.932 39.151 38.487 -0.446 0.000 1.110 47 N HN 0.380 nan 8.380 nan 0.000 0.490 48 P HA 0.165 nan 4.420 nan 0.000 0.262 48 P C -0.169 177.126 177.300 -0.008 0.000 1.304 48 P CA 0.197 63.332 63.100 0.059 0.000 0.859 48 P CB 0.350 32.127 31.700 0.129 0.000 1.310 49 I N 2.441 122.961 120.570 -0.084 0.000 2.339 49 I HA 0.253 4.428 4.170 0.009 0.000 0.290 49 I C 1.193 177.245 176.117 -0.108 0.000 0.994 49 I CA -1.484 59.768 61.300 -0.081 0.000 1.191 49 I CB 1.529 39.486 38.000 -0.071 0.000 1.343 49 I HN -0.161 nan 8.210 nan 0.000 0.458 50 I N 4.160 124.629 120.570 -0.169 0.000 2.754 50 I HA 0.450 4.625 4.170 0.009 0.000 0.285 50 I C 0.333 176.356 176.117 -0.157 0.000 1.166 50 I CA 0.398 61.517 61.300 -0.301 0.000 1.417 50 I CB 0.879 38.357 38.000 -0.869 0.000 1.382 50 I HN 0.725 nan 8.210 nan 0.000 0.588 51 S N 3.973 119.683 115.700 0.017 0.000 2.636 51 S HA 0.426 4.902 4.470 0.009 0.000 0.268 51 S C 0.421 175.115 174.600 0.155 0.000 1.159 51 S CA -1.148 57.089 58.200 0.061 0.000 0.815 51 S CB 1.650 64.837 63.200 -0.023 0.000 1.130 51 S HN 0.795 nan 8.310 nan 0.000 0.471 52 R N 0.678 121.072 120.500 -0.178 0.000 2.285 52 R HA 0.095 4.440 4.340 0.009 0.000 0.213 52 R C 1.170 177.412 176.300 -0.096 0.000 1.068 52 R CA 0.667 56.528 56.100 -0.398 0.000 1.004 52 R CB -0.478 29.321 30.300 -0.835 0.000 0.873 52 R HN 0.575 nan 8.270 nan 0.000 0.467 53 K N 0.877 121.252 120.400 -0.041 0.000 2.486 53 K HA -0.043 4.282 4.320 0.009 0.000 0.194 53 K C 0.552 177.175 176.600 0.038 0.000 1.033 53 K CA 0.583 56.861 56.287 -0.016 0.000 1.004 53 K CB 0.206 32.687 32.500 -0.032 0.000 0.798 53 K HN 0.107 nan 8.250 nan 0.000 0.495 54 D N 0.506 120.976 120.400 0.116 0.000 2.363 54 D HA -0.024 4.622 4.640 0.009 0.000 0.220 54 D C -0.118 176.248 176.300 0.110 0.000 0.994 54 D CA 0.746 54.832 54.000 0.142 0.000 0.890 54 D CB 0.154 41.127 40.800 0.287 0.000 0.906 54 D HN 0.089 nan 8.370 nan 0.000 0.530 55 I N 0.810 121.438 120.570 0.097 0.000 2.330 55 I HA 0.045 4.220 4.170 0.009 0.000 0.286 55 I C 0.543 176.681 176.117 0.035 0.000 1.025 55 I CA -0.369 60.981 61.300 0.083 0.000 1.197 55 I CB 1.429 39.495 38.000 0.109 0.000 1.358 55 I HN -0.255 nan 8.210 nan 0.000 0.467 56 T N 2.471 117.042 114.554 0.029 0.000 4.313 56 T HA 0.690 5.046 4.350 0.009 0.000 0.272 56 T C 0.391 175.008 174.700 -0.138 0.000 1.298 56 T CA -0.162 61.920 62.100 -0.030 0.000 1.124 56 T CB -0.631 68.235 68.868 -0.003 0.000 1.352 56 T HN 0.918 nan 8.240 nan 0.000 1.013 57 G N 1.600 110.327 108.800 -0.121 0.000 2.324 57 G HA2 0.328 4.294 3.960 0.009 0.000 0.293 57 G HA3 0.328 4.294 3.960 0.009 0.000 0.293 57 G C -1.234 173.616 174.900 -0.085 0.000 1.297 57 G CA -0.915 44.079 45.100 -0.177 0.000 0.853 57 G HN 0.694 nan 8.290 nan 0.000 0.535 58 K N -0.152 120.206 120.400 -0.071 0.000 2.355 58 K HA 0.522 4.847 4.320 0.009 0.000 0.270 58 K C -0.052 176.562 176.600 0.022 0.000 1.003 58 K CA -0.336 55.939 56.287 -0.020 0.000 0.957 58 K CB 0.865 33.357 32.500 -0.014 0.000 0.939 58 K HN 0.403 nan 8.250 nan 0.000 0.482 59 L N 2.837 124.090 121.223 0.048 0.000 2.399 59 L HA 0.183 4.529 4.340 0.009 0.000 0.266 59 L C 1.345 178.267 176.870 0.088 0.000 1.114 59 L CA -0.808 54.095 54.840 0.106 0.000 0.804 59 L CB 1.060 43.221 42.059 0.171 0.000 1.146 59 L HN 0.754 nan 8.230 nan 0.000 0.451 60 K N 0.295 120.749 120.400 0.090 0.000 2.026 60 K HA -0.119 4.206 4.320 0.009 0.000 0.208 60 K C 0.021 176.658 176.600 0.061 0.000 1.048 60 K CA 1.369 57.691 56.287 0.059 0.000 0.929 60 K CB -0.059 32.465 32.500 0.040 0.000 0.713 60 K HN 0.495 nan 8.250 nan 0.000 0.439 61 D N -0.299 120.153 120.400 0.087 0.000 2.429 61 D HA 0.125 4.770 4.640 0.009 0.000 0.255 61 D C -2.062 174.319 176.300 0.134 0.000 1.257 61 D CA -2.207 51.843 54.000 0.084 0.000 0.890 61 D CB 1.222 42.055 40.800 0.055 0.000 1.267 61 D HN -0.157 nan 8.370 nan 0.000 0.521 62 P HA -0.097 nan 4.420 nan 0.000 0.222 62 P C 1.094 178.454 177.300 0.100 0.000 1.147 62 P CA 0.531 63.700 63.100 0.114 0.000 0.790 62 P CB 0.370 32.102 31.700 0.053 0.000 0.780 63 A N -0.292 122.576 122.820 0.079 0.000 2.066 63 A HA -0.077 4.249 4.320 0.009 0.000 0.218 63 A C 1.264 178.894 177.584 0.077 0.000 1.157 63 A CA 1.101 53.175 52.037 0.062 0.000 0.670 63 A CB -0.889 18.137 19.000 0.043 0.000 0.804 63 A HN 0.312 nan 8.150 nan 0.000 0.453 64 N N -1.369 117.392 118.700 0.101 0.000 2.710 64 N HA 0.219 4.964 4.740 0.009 0.000 0.244 64 N C -1.272 174.320 175.510 0.136 0.000 1.321 64 N CA -0.505 52.604 53.050 0.098 0.000 0.758 64 N CB -0.011 38.507 38.487 0.053 0.000 1.284 64 N HN 0.144 nan 8.380 nan 0.000 0.530 65 F N 2.003 121.974 119.950 0.035 0.000 2.506 65 F HA 0.321 4.855 4.527 0.011 0.000 0.371 65 F C 0.011 175.851 175.800 0.067 0.000 1.078 65 F CA 0.210 58.240 58.000 0.049 0.000 1.195 65 F CB 0.564 39.598 39.000 0.057 0.000 1.099 65 F HN 0.342 nan 8.300 nan 0.000 0.548 66 Q N 6.372 125.804 119.800 -0.612 0.000 2.363 66 Q HA 0.063 4.409 4.340 0.009 0.000 0.265 66 Q C -0.018 175.566 176.000 -0.693 0.000 1.032 66 Q CA -0.668 54.859 55.803 -0.460 0.000 0.746 66 Q CB 1.503 30.126 28.738 -0.191 0.000 1.237 66 Q HN 0.903 nan 8.270 nan 0.000 0.475 67 Y N 5.106 124.974 120.300 -0.721 0.000 2.114 67 Y HA -0.219 4.337 4.550 0.011 0.000 0.282 67 Y C -1.037 174.752 175.900 -0.186 0.000 1.165 67 Y CA 2.190 60.022 58.100 -0.447 0.000 1.148 67 Y CB -0.544 37.862 38.460 -0.090 0.000 0.972 67 Y HN 0.597 nan 8.280 nan 0.000 0.504 68 P HA -0.252 nan 4.420 nan 0.000 0.213 68 P C 1.514 178.759 177.300 -0.091 0.000 1.170 68 P CA 2.719 65.826 63.100 0.012 0.000 0.902 68 P CB -0.348 31.421 31.700 0.114 0.000 0.789 69 A N -0.109 122.655 122.820 -0.095 0.000 1.877 69 A HA -0.223 4.102 4.320 0.009 0.000 0.216 69 A C 2.184 179.692 177.584 -0.126 0.000 1.186 69 A CA 1.633 53.620 52.037 -0.083 0.000 0.620 69 A CB -1.198 17.764 19.000 -0.064 0.000 0.822 69 A HN 0.112 nan 8.150 nan 0.000 0.443 70 E N 0.468 120.538 120.200 -0.217 0.000 2.077 70 E HA -0.152 4.204 4.350 0.009 0.000 0.193 70 E C 2.475 178.978 176.600 -0.161 0.000 0.989 70 E CA 1.594 57.900 56.400 -0.155 0.000 0.800 70 E CB -0.536 29.074 29.700 -0.150 0.000 0.746 70 E HN 0.782 nan 8.360 nan 0.000 0.452 71 S N 0.534 116.024 115.700 -0.351 0.000 2.402 71 S HA -0.072 4.403 4.470 0.009 0.000 0.229 71 S C 2.278 176.808 174.600 -0.117 0.000 1.021 71 S CA 0.946 58.946 58.200 -0.333 0.000 0.974 71 S CB -0.493 62.296 63.200 -0.685 0.000 0.800 71 S HN 0.028 nan 8.310 nan 0.000 0.484 72 V N 1.667 121.520 119.914 -0.103 0.000 2.358 72 V HA -0.053 4.073 4.120 0.009 0.000 0.246 72 V C 2.462 178.574 176.094 0.029 0.000 1.047 72 V CA 1.647 63.931 62.300 -0.027 0.000 1.035 72 V CB -0.791 30.994 31.823 -0.064 0.000 0.658 72 V HN 0.481 nan 8.190 nan 0.000 0.452 73 L N 0.811 122.029 121.223 -0.008 0.000 2.046 73 L HA -0.064 4.282 4.340 0.009 0.000 0.208 73 L C 2.428 179.302 176.870 0.005 0.000 1.077 73 L CA 2.287 57.127 54.840 0.000 0.000 0.747 73 L CB -0.766 41.294 42.059 0.002 0.000 0.896 73 L HN 0.217 nan 8.230 nan 0.000 0.432 74 A N -1.358 121.479 122.820 0.028 0.000 1.933 74 A HA -0.277 4.048 4.320 0.009 0.000 0.218 74 A C 2.267 179.863 177.584 0.021 0.000 1.175 74 A CA 1.734 53.803 52.037 0.053 0.000 0.628 74 A CB -1.146 17.901 19.000 0.078 0.000 0.814 74 A HN 0.646 nan 8.150 nan 0.000 0.444 75 Y N 0.923 121.182 120.300 -0.068 0.000 2.145 75 Y HA -0.177 4.378 4.550 0.007 0.000 0.286 75 Y C 2.156 178.006 175.900 -0.084 0.000 1.145 75 Y CA 2.197 60.253 58.100 -0.073 0.000 1.148 75 Y CB -0.265 38.158 38.460 -0.061 0.000 0.981 75 Y HN 0.284 nan 8.280 nan 0.000 0.507 76 K N 0.031 120.314 120.400 -0.195 0.000 2.057 76 K HA -0.145 4.181 4.320 0.009 0.000 0.206 76 K C 1.645 178.075 176.600 -0.283 0.000 1.050 76 K CA 1.788 57.910 56.287 -0.274 0.000 0.935 76 K CB -0.175 32.260 32.500 -0.108 0.000 0.715 76 K HN 0.462 nan 8.250 nan 0.000 0.439 77 E N -0.141 119.905 120.200 -0.257 0.000 2.489 77 E HA 0.035 4.390 4.350 0.009 0.000 0.193 77 E C 0.453 176.708 176.600 -0.575 0.000 1.057 77 E CA 0.173 56.354 56.400 -0.365 0.000 0.866 77 E CB 0.390 29.893 29.700 -0.327 0.000 0.916 77 E HN 0.458 nan 8.360 nan 0.000 0.500 78 G N 2.211 110.766 108.800 -0.409 0.000 2.221 78 G HA2 -0.254 3.712 3.960 0.009 0.000 0.265 78 G HA3 -0.254 3.712 3.960 0.009 0.000 0.265 78 G C 0.108 174.886 174.900 -0.203 0.000 1.041 78 G CA 0.104 45.019 45.100 -0.308 0.000 0.807 78 G HN 0.380 nan 8.290 nan 0.000 0.502 79 H N -0.793 118.257 119.070 -0.033 0.000 2.469 79 H HA 0.368 4.930 4.556 0.009 0.000 0.286 79 H C 1.329 176.662 175.328 0.007 0.000 1.106 79 H CA -0.433 55.608 56.048 -0.011 0.000 1.055 79 H CB 0.086 29.844 29.762 -0.007 0.000 1.618 79 H HN 0.404 nan 8.280 nan 0.000 0.559 80 L N 0.630 121.919 121.223 0.109 0.000 2.418 80 L HA 0.145 4.490 4.340 0.009 0.000 0.265 80 L C 1.010 177.924 176.870 0.074 0.000 1.143 80 L CA -0.412 54.482 54.840 0.089 0.000 0.809 80 L CB 1.011 43.121 42.059 0.085 0.000 1.124 80 L HN 0.105 nan 8.230 nan 0.000 0.456 81 S N 2.549 118.289 115.700 0.066 0.000 2.546 81 S HA 0.036 4.512 4.470 0.009 0.000 0.290 81 S C -1.483 173.144 174.600 0.045 0.000 1.290 81 S CA -0.988 57.241 58.200 0.048 0.000 1.069 81 S CB 0.780 64.003 63.200 0.038 0.000 0.846 81 S HN 0.371 nan 8.310 nan 0.000 0.495 82 P HA -0.179 nan 4.420 nan 0.000 0.217 82 P C 1.061 178.395 177.300 0.057 0.000 1.151 82 P CA 1.384 64.509 63.100 0.042 0.000 0.849 82 P CB -0.005 31.717 31.700 0.036 0.000 0.787 83 D N -0.801 119.637 120.400 0.063 0.000 2.178 83 D HA -0.136 4.510 4.640 0.009 0.000 0.202 83 D C 1.895 178.292 176.300 0.161 0.000 0.974 83 D CA 1.076 55.143 54.000 0.111 0.000 0.841 83 D CB -1.110 39.735 40.800 0.075 0.000 0.953 83 D HN 0.224 nan 8.370 nan 0.000 0.478 84 I N 0.453 121.087 120.570 0.107 0.000 2.233 84 I HA -0.198 3.977 4.170 0.009 0.000 0.243 84 I C 2.521 178.642 176.117 0.005 0.000 1.093 84 I CA 0.532 61.881 61.300 0.082 0.000 1.380 84 I CB -0.031 38.003 38.000 0.057 0.000 1.067 84 I HN -0.100 nan 8.210 nan 0.000 0.413 85 V N 1.207 121.125 119.914 0.007 0.000 2.407 85 V HA -0.282 3.843 4.120 0.009 0.000 0.248 85 V C 2.715 178.809 176.094 -0.000 0.000 1.055 85 V CA 1.899 64.184 62.300 -0.024 0.000 1.049 85 V CB -1.026 30.800 31.823 0.006 0.000 0.662 85 V HN 0.485 nan 8.190 nan 0.000 0.455 86 A N -0.418 122.431 122.820 0.049 0.000 1.933 86 A HA -0.188 4.137 4.320 0.009 0.000 0.218 86 A C 2.202 179.844 177.584 0.097 0.000 1.175 86 A CA 1.592 53.674 52.037 0.075 0.000 0.628 86 A CB -0.330 18.728 19.000 0.097 0.000 0.814 86 A HN 0.524 nan 8.150 nan 0.000 0.444 87 E N 0.023 120.287 120.200 0.106 0.000 2.107 87 E HA -0.154 4.202 4.350 0.009 0.000 0.191 87 E C 2.138 178.803 176.600 0.108 0.000 0.982 87 E CA 1.095 57.588 56.400 0.155 0.000 0.809 87 E CB -0.453 29.323 29.700 0.126 0.000 0.756 87 E HN 0.785 nan 8.360 nan 0.000 0.459 88 Q N 0.569 120.330 119.800 -0.065 0.000 2.170 88 Q HA -0.090 4.255 4.340 0.009 0.000 0.203 88 Q C 2.033 178.079 176.000 0.077 0.000 0.976 88 Q CA 1.003 56.671 55.803 -0.225 0.000 0.858 88 Q CB -0.055 28.126 28.738 -0.927 0.000 0.907 88 Q HN 0.179 nan 8.270 nan 0.000 0.433 89 K N 0.718 121.159 120.400 0.068 0.000 2.155 89 K HA -0.083 4.242 4.320 0.009 0.000 0.203 89 K C 1.904 178.593 176.600 0.148 0.000 1.052 89 K CA 0.822 57.181 56.287 0.120 0.000 0.948 89 K CB 0.087 32.636 32.500 0.081 0.000 0.728 89 K HN 0.087 nan 8.250 nan 0.000 0.448 90 K N 0.824 121.318 120.400 0.156 0.000 2.097 90 K HA -0.060 4.266 4.320 0.009 0.000 0.205 90 K C 2.074 178.787 176.600 0.188 0.000 1.050 90 K CA 0.886 57.268 56.287 0.159 0.000 0.938 90 K CB -0.034 32.568 32.500 0.169 0.000 0.718 90 K HN 0.070 nan 8.250 nan 0.000 0.442 91 L N 0.984 122.358 121.223 0.252 0.000 2.027 91 L HA -0.176 4.169 4.340 0.009 0.000 0.206 91 L C 2.184 179.150 176.870 0.161 0.000 1.074 91 L CA 1.349 56.327 54.840 0.230 0.000 0.745 91 L CB -0.271 41.972 42.059 0.307 0.000 0.898 91 L HN 0.213 nan 8.230 nan 0.000 0.433 92 E N -0.172 120.179 120.200 0.252 0.000 2.204 92 E HA -0.204 4.151 4.350 0.009 0.000 0.195 92 E C 2.086 178.771 176.600 0.142 0.000 0.990 92 E CA 1.063 57.593 56.400 0.218 0.000 0.821 92 E CB -0.055 29.809 29.700 0.275 0.000 0.750 92 E HN 0.498 nan 8.360 nan 0.000 0.477 93 A N 0.884 123.782 122.820 0.130 0.000 2.081 93 A HA 0.301 4.627 4.320 0.009 0.000 0.214 93 A C 1.209 178.848 177.584 0.093 0.000 1.158 93 A CA 0.437 52.531 52.037 0.095 0.000 0.724 93 A CB 0.181 19.232 19.000 0.084 0.000 0.826 93 A HN 0.196 nan 8.150 nan 0.000 0.463 94 A N 0.042 122.934 122.820 0.120 0.000 2.354 94 A HA 0.464 4.790 4.320 0.009 0.000 0.269 94 A C 0.303 177.998 177.584 0.186 0.000 1.109 94 A CA -0.192 51.933 52.037 0.147 0.000 0.800 94 A CB 0.355 19.449 19.000 0.155 0.000 1.045 94 A HN 0.304 nan 8.150 nan 0.000 0.489 95 D N 0.412 120.943 120.400 0.218 0.000 2.262 95 D HA 0.069 4.715 4.640 0.009 0.000 0.212 95 D C -0.039 176.605 176.300 0.574 0.000 0.964 95 D CA 0.845 55.020 54.000 0.292 0.000 0.875 95 D CB 0.262 41.021 40.800 -0.068 0.000 0.996 95 D HN 0.376 nan 8.370 nan 0.000 0.497 96 L N 1.193 122.721 121.223 0.508 0.000 2.341 96 L HA 0.387 4.733 4.340 0.009 0.000 0.278 96 L C -1.236 175.746 176.870 0.187 0.000 1.005 96 L CA -0.624 54.476 54.840 0.434 0.000 0.818 96 L CB 2.228 44.504 42.059 0.362 0.000 1.259 96 L HN -0.344 nan 8.230 nan 0.000 0.418 97 V N 6.400 126.369 119.914 0.092 0.000 2.444 97 V HA 0.501 4.627 4.120 0.009 0.000 0.294 97 V C -0.139 175.786 176.094 -0.282 0.000 1.022 97 V CA -0.426 61.782 62.300 -0.153 0.000 0.850 97 V CB 1.566 33.277 31.823 -0.186 0.000 0.992 97 V HN 0.609 nan 8.190 nan 0.000 0.426 98 I N 4.767 125.122 120.570 -0.359 0.000 2.378 98 I HA 0.474 4.649 4.170 0.009 0.000 0.291 98 I C -1.068 174.789 176.117 -0.433 0.000 0.992 98 I CA -0.301 60.867 61.300 -0.219 0.000 1.154 98 I CB 1.654 39.623 38.000 -0.052 0.000 1.315 98 I HN 0.432 nan 8.210 nan 0.000 0.448 99 F N 4.536 124.509 119.950 0.038 0.000 2.308 99 F HA 0.334 4.867 4.527 0.009 0.000 0.370 99 F C 0.307 176.197 175.800 0.150 0.000 1.100 99 F CA -0.659 57.388 58.000 0.078 0.000 1.108 99 F CB 1.152 40.258 39.000 0.177 0.000 1.293 99 F HN 0.375 nan 8.300 nan 0.000 0.478 100 Q N 5.648 125.556 119.800 0.181 0.000 2.331 100 Q HA 0.596 4.941 4.340 0.009 0.000 0.257 100 Q C -1.378 174.743 176.000 0.202 0.000 0.957 100 Q CA -0.363 55.471 55.803 0.053 0.000 0.923 100 Q CB 0.539 29.258 28.738 -0.032 0.000 1.212 100 Q HN 0.485 nan 8.270 nan 0.000 0.443 101 F N 1.879 121.819 119.950 -0.017 0.000 2.719 101 F HA 0.792 5.325 4.527 0.010 0.000 0.309 101 F C -3.005 172.802 175.800 0.011 0.000 1.138 101 F CA -2.405 55.609 58.000 0.024 0.000 0.943 101 F CB 1.090 40.106 39.000 0.026 0.000 1.304 101 F HN 0.290 nan 8.300 nan 0.000 0.445 102 P HA 0.284 nan 4.420 nan 0.000 0.288 102 P C -0.954 176.454 177.300 0.180 0.000 1.267 102 P CA -0.220 62.935 63.100 0.091 0.000 0.815 102 P CB 2.198 33.987 31.700 0.149 0.000 0.989 103 L N 3.626 124.865 121.223 0.026 0.000 2.462 103 L HA 0.114 4.459 4.340 0.009 0.000 0.272 103 L C 0.018 176.928 176.870 0.068 0.000 1.166 103 L CA 0.986 55.877 54.840 0.085 0.000 0.880 103 L CB -0.240 41.758 42.059 -0.102 0.000 1.142 103 L HN 0.321 nan 8.230 nan 0.000 0.473 104 Q N 5.042 124.921 119.800 0.132 0.000 2.290 104 Q HA 0.204 4.549 4.340 0.009 0.000 0.269 104 Q C -1.234 174.905 176.000 0.232 0.000 1.016 104 Q CA -0.620 55.231 55.803 0.080 0.000 0.754 104 Q CB 1.063 29.868 28.738 0.111 0.000 1.247 104 Q HN 0.771 nan 8.270 nan 0.000 0.451 105 W N 3.127 124.549 121.300 0.203 0.000 6.111 105 W HA -0.275 4.390 4.660 0.009 0.000 0.409 105 W C -0.600 176.157 176.519 0.397 0.000 1.586 105 W CA -0.123 57.387 57.345 0.276 0.000 1.027 105 W CB -1.437 28.111 29.460 0.146 0.000 2.784 105 W HN 0.845 nan 8.180 nan 0.000 1.485 106 F N -1.092 118.983 119.950 0.209 0.000 3.084 106 F HA -0.198 4.334 4.527 0.009 0.000 0.286 106 F C 1.191 177.080 175.800 0.148 0.000 0.855 106 F CA 1.667 59.764 58.000 0.162 0.000 1.091 106 F CB -1.561 37.549 39.000 0.183 0.000 1.177 106 F HN 0.374 nan 8.300 nan 0.000 0.542 107 G N -1.590 107.371 108.800 0.269 0.000 2.570 107 G HA2 0.570 4.535 3.960 0.009 0.000 0.310 107 G HA3 0.570 4.535 3.960 0.009 0.000 0.310 107 G C -0.791 174.197 174.900 0.147 0.000 1.266 107 G CA -0.145 45.069 45.100 0.191 0.000 0.825 107 G HN 0.739 nan 8.290 nan 0.000 0.483 108 V N -1.200 118.695 119.914 -0.033 0.000 2.834 108 V HA 0.671 4.797 4.120 0.009 0.000 0.301 108 V C -2.291 173.738 176.094 -0.108 0.000 1.066 108 V CA -1.697 60.414 62.300 -0.316 0.000 1.052 108 V CB 0.840 32.332 31.823 -0.552 0.000 1.021 108 V HN 0.490 nan 8.190 nan 0.000 0.480 109 P HA 0.212 nan 4.420 nan 0.000 0.268 109 P C 0.739 178.034 177.300 -0.008 0.000 1.208 109 P CA 0.597 63.706 63.100 0.015 0.000 0.777 109 P CB 0.717 32.450 31.700 0.054 0.000 0.875 110 A N 3.031 125.875 122.820 0.040 0.000 1.940 110 A HA -0.210 4.115 4.320 0.009 0.000 0.219 110 A C 2.044 179.630 177.584 0.003 0.000 1.176 110 A CA 1.554 53.608 52.037 0.028 0.000 0.631 110 A CB -1.510 17.517 19.000 0.043 0.000 0.814 110 A HN 0.666 nan 8.150 nan 0.000 0.446 111 I N -1.103 119.450 120.570 -0.029 0.000 2.361 111 I HA -0.217 3.959 4.170 0.009 0.000 0.251 111 I C 2.205 178.297 176.117 -0.041 0.000 1.133 111 I CA 1.421 62.691 61.300 -0.050 0.000 1.413 111 I CB 0.025 37.881 38.000 -0.240 0.000 1.073 111 I HN 0.400 nan 8.210 nan 0.000 0.424 112 L N 0.794 121.934 121.223 -0.137 0.000 2.131 112 L HA -0.118 4.227 4.340 0.009 0.000 0.206 112 L C 2.259 179.001 176.870 -0.213 0.000 1.087 112 L CA 1.693 56.357 54.840 -0.295 0.000 0.767 112 L CB -0.796 41.005 42.059 -0.430 0.000 0.917 112 L HN 0.022 nan 8.230 nan 0.000 0.441 113 K N 0.230 120.602 120.400 -0.047 0.000 2.063 113 K HA -0.060 4.265 4.320 0.009 0.000 0.208 113 K C 2.005 178.670 176.600 0.108 0.000 1.048 113 K CA 1.740 58.083 56.287 0.093 0.000 0.928 113 K CB -1.155 31.375 32.500 0.050 0.000 0.713 113 K HN 0.388 nan 8.250 nan 0.000 0.442 114 G N -0.748 108.108 108.800 0.092 0.000 2.422 114 G HA2 -0.255 3.710 3.960 0.009 0.000 0.218 114 G HA3 -0.255 3.710 3.960 0.009 0.000 0.218 114 G C 1.499 176.551 174.900 0.254 0.000 1.140 114 G CA 0.680 45.867 45.100 0.144 0.000 0.775 114 G HN 0.534 nan 8.290 nan 0.000 0.545 115 W N 0.864 122.146 121.300 -0.030 0.000 2.358 115 W HA 0.015 4.681 4.660 0.011 0.000 0.303 115 W C 2.066 178.452 176.519 -0.221 0.000 1.208 115 W CA 1.189 58.401 57.345 -0.222 0.000 1.274 115 W CB -0.235 28.805 29.460 -0.701 0.000 1.138 115 W HN 0.131 nan 8.180 nan 0.000 0.515 116 F N 1.142 121.087 119.950 -0.008 0.000 2.102 116 F HA -0.162 4.370 4.527 0.009 0.000 0.298 116 F C 2.345 178.026 175.800 -0.199 0.000 1.105 116 F CA 2.078 59.827 58.000 -0.418 0.000 1.239 116 F CB -1.274 37.464 39.000 -0.436 0.000 0.991 116 F HN -0.037 nan 8.300 nan 0.000 0.474 117 E N -0.220 120.058 120.200 0.131 0.000 2.110 117 E HA -0.188 4.167 4.350 0.009 0.000 0.193 117 E C 2.273 178.962 176.600 0.148 0.000 0.988 117 E CA 1.076 57.541 56.400 0.109 0.000 0.804 117 E CB -0.182 29.541 29.700 0.038 0.000 0.745 117 E HN 0.403 nan 8.360 nan 0.000 0.458 118 R N 0.098 120.675 120.500 0.128 0.000 2.173 118 R HA 0.040 4.386 4.340 0.009 0.000 0.208 118 R C 2.244 178.622 176.300 0.130 0.000 1.035 118 R CA 0.453 56.663 56.100 0.182 0.000 1.004 118 R CB 0.303 30.712 30.300 0.181 0.000 0.917 118 R HN 0.057 nan 8.270 nan 0.000 0.462 119 V N 0.137 120.034 119.914 -0.029 0.000 2.500 119 V HA -0.029 4.096 4.120 0.009 0.000 0.243 119 V C 0.754 177.035 176.094 0.312 0.000 1.039 119 V CA 0.882 63.125 62.300 -0.094 0.000 1.053 119 V CB -0.196 31.197 31.823 -0.717 0.000 0.695 119 V HN 0.046 nan 8.190 nan 0.000 0.463 120 F N 1.669 121.689 119.950 0.117 0.000 2.662 120 F HA 0.360 4.892 4.527 0.010 0.000 0.365 120 F C 0.507 176.493 175.800 0.310 0.000 1.222 120 F CA -1.103 57.089 58.000 0.319 0.000 1.315 120 F CB -1.359 37.836 39.000 0.325 0.000 1.711 120 F HN 0.033 nan 8.300 nan 0.000 0.651 121 I N 0.409 121.199 120.570 0.366 0.000 2.581 121 I HA 0.251 4.427 4.170 0.009 0.000 0.288 121 I C 1.319 177.370 176.117 -0.111 0.000 1.047 121 I CA -0.543 60.848 61.300 0.153 0.000 1.374 121 I CB 0.733 38.733 38.000 0.000 0.000 1.423 121 I HN 0.389 nan 8.210 nan 0.000 0.549 122 G N 2.764 111.385 108.800 -0.299 0.000 2.474 122 G HA2 0.036 4.001 3.960 0.009 0.000 0.233 122 G HA3 0.036 4.001 3.960 0.009 0.000 0.233 122 G C 0.547 175.068 174.900 -0.632 0.000 1.278 122 G CA 0.052 44.625 45.100 -0.879 0.000 0.861 122 G HN 0.898 nan 8.290 nan 0.000 0.567 123 E N -0.226 119.544 120.200 -0.717 0.000 4.795 123 E HA -0.326 4.029 4.350 0.009 0.000 0.162 123 E C 1.418 177.760 176.600 -0.431 0.000 1.142 123 E CA 2.061 58.213 56.400 -0.413 0.000 2.419 123 E CB -1.287 28.346 29.700 -0.110 0.000 1.740 123 E HN 0.597 nan 8.360 nan 0.000 0.493 124 F N 1.016 120.496 119.950 -0.783 0.000 2.060 124 F HA 0.081 4.613 4.527 0.008 0.000 0.295 124 F C 2.261 177.721 175.800 -0.568 0.000 1.120 124 F CA 2.705 60.245 58.000 -0.767 0.000 1.205 124 F CB -0.455 37.901 39.000 -1.074 0.000 0.986 124 F HN 0.106 nan 8.300 nan 0.000 0.470 125 A N -1.814 120.514 122.820 -0.819 0.000 2.220 125 A HA 0.264 4.590 4.320 0.009 0.000 0.211 125 A C -0.643 176.535 177.584 -0.678 0.000 1.176 125 A CA 0.768 52.209 52.037 -0.993 0.000 0.834 125 A CB -0.747 18.006 19.000 -0.413 0.000 0.868 125 A HN 0.697 nan 8.150 nan 0.000 0.488 126 Y N -3.356 116.593 120.300 -0.585 0.000 2.732 126 Y HA 0.537 5.093 4.550 0.010 0.000 0.342 126 Y C -0.899 174.735 175.900 -0.443 0.000 1.203 126 Y CA -0.918 56.881 58.100 -0.503 0.000 1.092 126 Y CB 0.253 38.549 38.460 -0.273 0.000 1.345 126 Y HN 0.176 nan 8.280 nan 0.000 0.458 127 T N -1.767 112.535 114.554 -0.420 0.000 2.923 127 T HA 0.342 4.697 4.350 0.009 0.000 0.311 127 T C -0.691 173.848 174.700 -0.269 0.000 1.183 127 T CA -0.745 61.070 62.100 -0.475 0.000 1.020 127 T CB 0.945 69.613 68.868 -0.333 0.000 1.165 127 T HN 0.667 nan 8.240 nan 0.000 0.482 128 Y N 0.945 121.267 120.300 0.037 0.000 2.569 128 Y HA 0.205 4.757 4.550 0.004 0.000 0.293 128 Y C 2.437 178.323 175.900 -0.022 0.000 1.144 128 Y CA 0.757 58.877 58.100 0.034 0.000 1.321 128 Y CB -0.832 37.691 38.460 0.106 0.000 0.982 128 Y HN 0.905 nan 8.280 nan 0.000 0.558 129 A N -0.584 122.260 122.820 0.040 0.000 2.035 129 A HA 0.574 4.899 4.320 0.009 0.000 0.208 129 A C 1.458 178.998 177.584 -0.074 0.000 1.206 129 A CA 0.460 52.502 52.037 0.008 0.000 0.773 129 A CB -0.244 18.762 19.000 0.010 0.000 0.878 129 A HN 0.158 nan 8.150 nan 0.000 0.469 130 A N 1.053 123.780 122.820 -0.155 0.000 3.056 130 A HA 0.642 4.967 4.320 0.009 0.000 0.328 130 A C 0.082 177.458 177.584 -0.346 0.000 1.233 130 A CA -0.516 51.391 52.037 -0.217 0.000 0.965 130 A CB -0.846 18.018 19.000 -0.226 0.000 1.123 130 A HN 0.576 nan 8.150 nan 0.000 0.502 131 M N -1.201 118.165 119.600 -0.389 0.000 2.761 131 M HA 0.841 5.326 4.480 0.009 0.000 0.305 131 M C 0.231 176.180 176.300 -0.586 0.000 1.235 131 M CA -0.773 54.089 55.300 -0.730 0.000 0.850 131 M CB 0.534 32.498 32.600 -1.060 0.000 1.744 131 M HN 0.305 nan 8.290 nan 0.000 0.480 132 Y N 0.169 119.998 120.300 -0.786 0.000 2.864 132 Y HA -0.406 4.149 4.550 0.009 0.000 0.468 132 Y C 1.518 177.005 175.900 -0.688 0.000 1.175 132 Y CA 2.317 59.929 58.100 -0.814 0.000 2.601 132 Y CB -1.680 36.446 38.460 -0.557 0.000 1.207 132 Y HN 1.030 nan 8.280 nan 0.000 0.627 133 D N 0.302 120.560 120.400 -0.236 0.000 2.354 133 D HA -0.097 4.548 4.640 0.009 0.000 0.216 133 D C 0.964 177.211 176.300 -0.088 0.000 0.970 133 D CA 2.005 55.967 54.000 -0.063 0.000 0.905 133 D CB -0.390 40.477 40.800 0.112 0.000 0.903 133 D HN 0.629 nan 8.370 nan 0.000 0.508 134 K N -0.076 120.236 120.400 -0.146 0.000 2.372 134 K HA 0.272 4.598 4.320 0.009 0.000 0.200 134 K C 1.081 177.540 176.600 -0.236 0.000 1.022 134 K CA -0.047 56.152 56.287 -0.147 0.000 1.125 134 K CB 1.041 33.471 32.500 -0.117 0.000 0.855 134 K HN 0.145 nan 8.250 nan 0.000 0.524 135 G N 1.812 110.418 108.800 -0.324 0.000 2.614 135 G HA2 0.012 3.977 3.960 0.009 0.000 0.239 135 G HA3 0.012 3.977 3.960 0.009 0.000 0.239 135 G C -1.892 172.744 174.900 -0.440 0.000 1.240 135 G CA -1.030 43.806 45.100 -0.440 0.000 0.842 135 G HN -0.102 nan 8.290 nan 0.000 0.584 136 P HA -0.076 nan 4.420 nan 0.000 0.220 136 P C 0.763 177.733 177.300 -0.551 0.000 1.144 136 P CA 1.021 63.716 63.100 -0.675 0.000 0.800 136 P CB 0.068 31.146 31.700 -1.035 0.000 0.772 137 F N -0.971 118.686 119.950 -0.490 0.000 2.641 137 F HA 0.231 4.766 4.527 0.012 0.000 0.302 137 F C 1.817 177.402 175.800 -0.359 0.000 1.098 137 F CA -0.745 56.901 58.000 -0.590 0.000 1.318 137 F CB -0.980 37.255 39.000 -1.274 0.000 1.035 137 F HN -0.080 nan 8.300 nan 0.000 0.551 138 R N -0.848 119.598 120.500 -0.091 0.000 2.170 138 R HA -0.128 4.217 4.340 0.009 0.000 0.242 138 R C 1.288 177.624 176.300 0.060 0.000 1.145 138 R CA 1.737 57.830 56.100 -0.010 0.000 0.984 138 R CB -1.043 29.233 30.300 -0.040 0.000 0.869 138 R HN 0.071 nan 8.270 nan 0.000 0.455 139 S N -0.075 115.668 115.700 0.072 0.000 2.593 139 S HA 0.106 4.582 4.470 0.009 0.000 0.217 139 S C 0.023 174.775 174.600 0.252 0.000 0.966 139 S CA 0.148 58.435 58.200 0.146 0.000 0.914 139 S CB 0.166 63.442 63.200 0.126 0.000 0.776 139 S HN 0.319 nan 8.310 nan 0.000 0.523 140 K N 1.173 121.706 120.400 0.222 0.000 2.185 140 K HA 0.515 4.840 4.320 0.009 0.000 0.240 140 K C -0.613 176.262 176.600 0.457 0.000 0.983 140 K CA -0.640 55.873 56.287 0.376 0.000 0.873 140 K CB 1.255 33.907 32.500 0.253 0.000 1.118 140 K HN -0.062 nan 8.250 nan 0.000 0.441 141 K N 0.581 121.291 120.400 0.516 0.000 2.378 141 K HA 0.624 4.950 4.320 0.009 0.000 0.252 141 K C -1.361 175.426 176.600 0.312 0.000 0.931 141 K CA -0.797 55.694 56.287 0.340 0.000 0.794 141 K CB 2.202 34.721 32.500 0.032 0.000 1.181 141 K HN 0.666 nan 8.250 nan 0.000 0.425 142 A N 1.524 124.427 122.820 0.138 0.000 2.435 142 A HA 0.786 5.111 4.320 0.009 0.000 0.304 142 A C -1.019 176.619 177.584 0.091 0.000 1.064 142 A CA -0.757 51.249 52.037 -0.051 0.000 0.727 142 A CB 1.382 20.060 19.000 -0.537 0.000 1.284 142 A HN 0.476 nan 8.150 nan 0.000 0.415 143 V N -0.443 119.555 119.914 0.140 0.000 2.888 143 V HA 0.717 4.842 4.120 0.009 0.000 0.309 143 V C -0.882 175.348 176.094 0.227 0.000 1.114 143 V CA -0.783 61.623 62.300 0.177 0.000 0.940 143 V CB 1.365 33.306 31.823 0.196 0.000 1.021 143 V HN 0.763 nan 8.190 nan 0.000 0.426 144 L N 2.977 124.304 121.223 0.173 0.000 2.275 144 L HA 0.648 4.994 4.340 0.009 0.000 0.288 144 L C 0.410 177.218 176.870 -0.103 0.000 1.046 144 L CA -0.181 54.752 54.840 0.154 0.000 0.805 144 L CB 1.719 43.874 42.059 0.160 0.000 1.193 144 L HN 0.867 nan 8.230 nan 0.000 0.426 145 S N 5.090 120.652 115.700 -0.230 0.000 2.520 145 S HA 0.635 5.110 4.470 0.009 0.000 0.324 145 S C -0.531 173.689 174.600 -0.634 0.000 1.069 145 S CA -0.519 57.370 58.200 -0.518 0.000 1.121 145 S CB 0.019 62.840 63.200 -0.632 0.000 0.971 145 S HN 0.431 nan 8.310 nan 0.000 0.463 146 I N 4.201 124.369 120.570 -0.670 0.000 2.441 146 I HA 0.443 4.619 4.170 0.009 0.000 0.295 146 I C 0.356 176.161 176.117 -0.518 0.000 0.994 146 I CA -0.748 60.090 61.300 -0.769 0.000 1.144 146 I CB 2.382 39.932 38.000 -0.749 0.000 1.314 146 I HN 0.556 nan 8.210 nan 0.000 0.445 147 T N 0.922 115.243 114.554 -0.389 0.000 2.885 147 T HA 0.790 5.146 4.350 0.009 0.000 0.285 147 T C -0.258 174.332 174.700 -0.183 0.000 1.019 147 T CA -0.637 61.328 62.100 -0.226 0.000 1.010 147 T CB 1.945 70.773 68.868 -0.067 0.000 1.022 147 T HN 0.759 nan 8.240 nan 0.000 0.466 148 T N -1.639 112.843 114.554 -0.120 0.000 2.883 148 T HA 0.680 5.035 4.350 0.009 0.000 0.296 148 T C 1.088 175.819 174.700 0.052 0.000 1.117 148 T CA -0.326 61.753 62.100 -0.035 0.000 1.006 148 T CB 1.457 70.331 68.868 0.009 0.000 1.191 148 T HN 0.791 nan 8.240 nan 0.000 0.508 149 G N -0.143 108.706 108.800 0.080 0.000 2.595 149 G HA2 0.445 4.411 3.960 0.009 0.000 0.213 149 G HA3 0.445 4.411 3.960 0.009 0.000 0.213 149 G C 0.749 175.750 174.900 0.169 0.000 1.141 149 G CA 0.039 45.206 45.100 0.112 0.000 0.806 149 G HN 1.110 nan 8.290 nan 0.000 0.530 150 G N 0.650 109.583 108.800 0.222 0.000 2.444 150 G HA2 0.420 4.385 3.960 0.009 0.000 0.268 150 G HA3 0.420 4.385 3.960 0.009 0.000 0.268 150 G C 0.433 175.485 174.900 0.253 0.000 1.203 150 G CA 0.479 45.722 45.100 0.238 0.000 0.835 150 G HN 0.523 nan 8.290 nan 0.000 0.543 151 S N 0.662 116.390 115.700 0.046 0.000 2.603 151 S HA 0.402 4.877 4.470 0.009 0.000 0.268 151 S C 1.745 176.172 174.600 -0.288 0.000 1.317 151 S CA 0.066 58.234 58.200 -0.053 0.000 1.012 151 S CB 1.438 64.565 63.200 -0.123 0.000 0.926 151 S HN 0.961 nan 8.310 nan 0.000 0.539 152 G N 1.102 109.548 108.800 -0.590 0.000 2.442 152 G HA2 -0.243 3.722 3.960 0.009 0.000 0.219 152 G HA3 -0.243 3.722 3.960 0.009 0.000 0.219 152 G C 1.649 176.248 174.900 -0.502 0.000 1.141 152 G CA 1.060 45.482 45.100 -1.131 0.000 0.763 152 G HN 1.061 nan 8.290 nan 0.000 0.554 153 S N 0.226 115.750 115.700 -0.292 0.000 2.399 153 S HA -0.041 4.434 4.470 0.009 0.000 0.231 153 S C 2.352 176.824 174.600 -0.214 0.000 1.022 153 S CA 1.389 59.471 58.200 -0.197 0.000 0.983 153 S CB -0.361 62.747 63.200 -0.152 0.000 0.803 153 S HN 0.329 nan 8.310 nan 0.000 0.480 154 M N -0.252 119.173 119.600 -0.291 0.000 2.279 154 M HA -0.020 4.466 4.480 0.009 0.000 0.264 154 M C 0.850 176.890 176.300 -0.434 0.000 1.062 154 M CA 1.412 56.460 55.300 -0.420 0.000 1.099 154 M CB -0.299 31.969 32.600 -0.553 0.000 1.394 154 M HN 0.380 nan 8.290 nan 0.000 0.426 155 Y N -0.693 119.536 120.300 -0.118 0.000 2.524 155 Y HA 0.177 4.733 4.550 0.009 0.000 0.266 155 Y C 1.446 177.322 175.900 -0.039 0.000 1.180 155 Y CA -0.722 57.356 58.100 -0.036 0.000 1.244 155 Y CB -0.260 38.179 38.460 -0.034 0.000 1.125 155 Y HN 0.088 nan 8.280 nan 0.000 0.524 156 S N -0.904 114.804 115.700 0.013 0.000 2.655 156 S HA 0.179 4.654 4.470 0.009 0.000 0.265 156 S C 1.277 175.895 174.600 0.029 0.000 1.240 156 S CA -0.632 57.576 58.200 0.013 0.000 0.986 156 S CB 0.655 63.834 63.200 -0.035 0.000 0.985 156 S HN 0.325 nan 8.310 nan 0.000 0.562 157 L N -0.189 121.050 121.223 0.027 0.000 2.187 157 L HA -0.149 4.197 4.340 0.009 0.000 0.213 157 L C 2.045 178.921 176.870 0.011 0.000 1.100 157 L CA 1.338 56.195 54.840 0.028 0.000 0.765 157 L CB -0.685 41.388 42.059 0.023 0.000 0.904 157 L HN 0.674 nan 8.230 nan 0.000 0.437 158 Q N -0.451 119.344 119.800 -0.008 0.000 2.282 158 Q HA 0.204 4.550 4.340 0.009 0.000 0.206 158 Q C 0.835 176.807 176.000 -0.047 0.000 0.878 158 Q CA 0.005 55.794 55.803 -0.023 0.000 0.944 158 Q CB 0.710 29.431 28.738 -0.027 0.000 1.100 158 Q HN 0.336 nan 8.270 nan 0.000 0.509 159 G N 0.009 108.774 108.800 -0.059 0.000 2.503 159 G HA2 0.202 4.168 3.960 0.009 0.000 0.257 159 G HA3 0.202 4.168 3.960 0.009 0.000 0.257 159 G C 0.719 175.546 174.900 -0.121 0.000 1.214 159 G CA -0.521 44.507 45.100 -0.120 0.000 0.839 159 G HN 0.229 nan 8.290 nan 0.000 0.559 160 I N 0.418 120.863 120.570 -0.207 0.000 2.335 160 I HA -0.203 3.972 4.170 0.009 0.000 0.251 160 I C 1.958 178.022 176.117 -0.088 0.000 1.129 160 I CA 0.946 62.135 61.300 -0.185 0.000 1.402 160 I CB -0.259 37.577 38.000 -0.274 0.000 1.069 160 I HN 0.482 nan 8.210 nan 0.000 0.424 161 H N 0.887 119.922 119.070 -0.058 0.000 2.512 161 H HA 0.230 4.792 4.556 0.009 0.000 0.279 161 H C 1.348 176.786 175.328 0.184 0.000 0.999 161 H CA 0.745 56.852 56.048 0.098 0.000 1.283 161 H CB -0.199 29.492 29.762 -0.118 0.000 1.421 161 H HN 0.417 nan 8.280 nan 0.000 0.554 162 G N 0.863 109.776 108.800 0.189 0.000 2.710 162 G HA2 -0.236 3.730 3.960 0.009 0.000 0.668 162 G HA3 -0.236 3.730 3.960 0.009 0.000 0.668 162 G C -0.869 174.162 174.900 0.219 0.000 1.320 162 G CA -0.313 44.892 45.100 0.175 0.000 0.860 162 G HN 0.333 nan 8.290 nan 0.000 0.538 163 D N -0.168 120.332 120.400 0.168 0.000 2.472 163 D HA 0.258 4.904 4.640 0.009 0.000 0.248 163 D C 1.654 178.081 176.300 0.212 0.000 1.174 163 D CA 0.306 54.404 54.000 0.164 0.000 0.883 163 D CB 0.885 41.747 40.800 0.104 0.000 1.149 163 D HN 0.587 nan 8.370 nan 0.000 0.488 164 M N 4.319 124.053 119.600 0.223 0.000 2.279 164 M HA -0.131 4.354 4.480 0.009 0.000 0.264 164 M C 1.178 177.556 176.300 0.131 0.000 1.062 164 M CA 1.416 56.814 55.300 0.162 0.000 1.099 164 M CB -0.237 32.441 32.600 0.129 0.000 1.394 164 M HN 0.384 nan 8.290 nan 0.000 0.426 165 N N -0.416 118.364 118.700 0.133 0.000 2.289 165 N HA -0.122 4.623 4.740 0.009 0.000 0.184 165 N C 1.591 177.213 175.510 0.186 0.000 1.016 165 N CA 1.700 54.833 53.050 0.139 0.000 0.872 165 N CB -0.159 38.390 38.487 0.103 0.000 0.973 165 N HN 0.344 nan 8.380 nan 0.000 0.433 166 V N 1.509 121.524 119.914 0.169 0.000 2.488 166 V HA -0.078 4.047 4.120 0.009 0.000 0.246 166 V C 2.261 178.508 176.094 0.255 0.000 1.046 166 V CA 0.818 63.230 62.300 0.187 0.000 1.053 166 V CB -0.202 31.702 31.823 0.136 0.000 0.679 166 V HN 0.184 nan 8.190 nan 0.000 0.458 167 I N -0.222 120.486 120.570 0.230 0.000 2.226 167 I HA -0.236 3.940 4.170 0.009 0.000 0.245 167 I C 2.218 178.451 176.117 0.194 0.000 1.100 167 I CA 1.621 63.055 61.300 0.224 0.000 1.374 167 I CB -0.208 37.882 38.000 0.150 0.000 1.057 167 I HN 0.260 nan 8.210 nan 0.000 0.413 168 L N -0.554 120.776 121.223 0.180 0.000 2.217 168 L HA -0.182 4.164 4.340 0.009 0.000 0.211 168 L C 2.426 179.424 176.870 0.214 0.000 1.107 168 L CA 0.738 55.677 54.840 0.164 0.000 0.783 168 L CB -0.617 41.523 42.059 0.135 0.000 0.919 168 L HN 0.524 nan 8.230 nan 0.000 0.442 169 W N 3.035 124.401 121.300 0.110 0.000 2.302 169 W HA -0.219 4.446 4.660 0.009 0.000 0.320 169 W C -0.788 175.801 176.519 0.117 0.000 1.241 169 W CA 2.016 59.442 57.345 0.134 0.000 1.264 169 W CB -1.553 27.978 29.460 0.118 0.000 1.154 169 W HN 0.117 nan 8.180 nan 0.000 0.483 170 P HA -0.173 nan 4.420 nan 0.000 0.219 170 P C 1.606 178.793 177.300 -0.189 0.000 1.146 170 P CA 2.184 65.232 63.100 -0.087 0.000 0.808 170 P CB -0.272 31.468 31.700 0.068 0.000 0.779 171 I N -1.365 119.128 120.570 -0.129 0.000 2.385 171 I HA -0.148 4.027 4.170 0.009 0.000 0.244 171 I C 2.452 178.450 176.117 -0.198 0.000 1.089 171 I CA 1.118 62.302 61.300 -0.193 0.000 1.410 171 I CB -0.649 37.289 38.000 -0.103 0.000 1.117 171 I HN -0.131 nan 8.210 nan 0.000 0.429 172 Q N -0.037 119.713 119.800 -0.084 0.000 2.079 172 Q HA -0.160 4.186 4.340 0.009 0.000 0.200 172 Q C 2.352 178.282 176.000 -0.116 0.000 0.974 172 Q CA 1.852 57.658 55.803 0.006 0.000 0.840 172 Q CB -0.082 28.777 28.738 0.202 0.000 0.898 172 Q HN 0.396 nan 8.270 nan 0.000 0.430 173 S N -0.295 115.206 115.700 -0.332 0.000 2.355 173 S HA -0.009 4.467 4.470 0.009 0.000 0.216 173 S C 1.998 176.424 174.600 -0.290 0.000 1.037 173 S CA 0.908 58.778 58.200 -0.550 0.000 0.955 173 S CB -0.464 61.869 63.200 -1.444 0.000 0.877 173 S HN 0.458 nan 8.310 nan 0.000 0.488 174 G N 1.098 109.665 108.800 -0.390 0.000 2.450 174 G HA2 -0.051 3.914 3.960 0.009 0.000 0.220 174 G HA3 -0.051 3.914 3.960 0.009 0.000 0.220 174 G C 1.291 176.015 174.900 -0.293 0.000 1.130 174 G CA 1.071 46.017 45.100 -0.257 0.000 0.760 174 G HN 0.564 nan 8.290 nan 0.000 0.557 175 I N -0.874 119.527 120.570 -0.281 0.000 3.196 175 I HA 0.174 4.350 4.170 0.009 0.000 0.248 175 I C 2.495 178.617 176.117 0.009 0.000 1.105 175 I CA -0.052 61.080 61.300 -0.280 0.000 1.482 175 I CB -0.235 37.366 38.000 -0.664 0.000 1.400 175 I HN 0.022 nan 8.210 nan 0.000 0.464 176 L N 0.431 121.648 121.223 -0.010 0.000 1.961 176 L HA -0.240 4.105 4.340 0.009 0.000 0.210 176 L C 2.804 179.851 176.870 0.295 0.000 1.072 176 L CA 1.849 56.845 54.840 0.260 0.000 0.749 176 L CB -0.970 41.145 42.059 0.093 0.000 0.889 176 L HN 0.334 nan 8.230 nan 0.000 0.432 177 H N -0.267 118.749 119.070 -0.089 0.000 2.421 177 H HA -0.246 4.316 4.556 0.010 0.000 0.298 177 H C 1.906 177.154 175.328 -0.134 0.000 1.087 177 H CA 1.469 57.374 56.048 -0.239 0.000 1.330 177 H CB -0.238 28.970 29.762 -0.923 0.000 1.388 177 H HN 0.264 nan 8.280 nan 0.000 0.526 178 F N 0.046 119.739 119.950 -0.427 0.000 2.161 178 F HA -0.203 4.329 4.527 0.008 0.000 0.300 178 F C 1.902 177.316 175.800 -0.643 0.000 1.089 178 F CA 1.451 58.907 58.000 -0.908 0.000 1.282 178 F CB -0.534 37.997 39.000 -0.781 0.000 1.010 178 F HN 0.221 nan 8.300 nan 0.000 0.485 179 C N 0.742 119.945 119.300 -0.161 0.000 2.613 179 C HA 0.451 4.917 4.460 0.009 0.000 0.273 179 C C 1.963 176.704 174.990 -0.415 0.000 1.304 179 C CA 0.625 59.471 59.018 -0.287 0.000 1.702 179 C CB -1.077 26.596 27.740 -0.112 0.000 1.792 179 C HN 0.902 nan 8.230 nan 0.000 0.588 180 G N -0.007 108.600 108.800 -0.322 0.000 2.232 180 G HA2 -0.229 3.736 3.960 0.009 0.000 0.226 180 G HA3 -0.229 3.736 3.960 0.009 0.000 0.226 180 G C 0.074 174.978 174.900 0.006 0.000 0.996 180 G CA -0.456 44.498 45.100 -0.244 0.000 0.626 180 G HN 0.351 nan 8.290 nan 0.000 0.509 181 F N 2.182 122.214 119.950 0.137 0.000 2.629 181 F HA 0.346 4.879 4.527 0.011 0.000 0.369 181 F C 1.394 177.315 175.800 0.201 0.000 1.125 181 F CA 0.727 58.850 58.000 0.205 0.000 1.330 181 F CB 0.484 39.632 39.000 0.247 0.000 1.071 181 F HN 0.190 nan 8.300 nan 0.000 0.595 182 Q N 2.000 122.053 119.800 0.422 0.000 2.274 182 Q HA 0.442 4.787 4.340 0.009 0.000 0.256 182 Q C -1.017 175.165 176.000 0.303 0.000 0.927 182 Q CA -0.686 55.296 55.803 0.299 0.000 0.939 182 Q CB 1.735 30.567 28.738 0.157 0.000 1.201 182 Q HN 0.336 nan 8.270 nan 0.000 0.426 183 V N 4.927 125.039 119.914 0.329 0.000 2.370 183 V HA 0.310 4.436 4.120 0.009 0.000 0.279 183 V C 0.107 176.328 176.094 0.212 0.000 1.029 183 V CA -0.529 61.942 62.300 0.285 0.000 0.870 183 V CB 0.699 32.753 31.823 0.384 0.000 0.984 183 V HN 0.635 nan 8.190 nan 0.000 0.451 184 L N 3.123 124.435 121.223 0.149 0.000 2.416 184 L HA 0.475 4.820 4.340 0.009 0.000 0.262 184 L C 0.691 177.622 176.870 0.102 0.000 1.093 184 L CA -0.805 54.099 54.840 0.106 0.000 0.801 184 L CB 0.601 42.715 42.059 0.092 0.000 1.191 184 L HN 0.581 nan 8.230 nan 0.000 0.459 185 E N 2.391 122.636 120.200 0.075 0.000 2.529 185 E HA 0.010 4.366 4.350 0.009 0.000 0.259 185 E C -2.175 174.457 176.600 0.053 0.000 0.966 185 E CA -1.242 55.191 56.400 0.056 0.000 0.937 185 E CB -0.124 29.603 29.700 0.044 0.000 0.923 185 E HN 0.297 nan 8.360 nan 0.000 0.468 186 P HA -0.036 nan 4.420 nan 0.000 0.274 186 P C -0.821 176.417 177.300 -0.103 0.000 1.231 186 P CA -0.271 62.808 63.100 -0.035 0.000 0.790 186 P CB 0.744 32.410 31.700 -0.057 0.000 0.951 187 Q N 1.861 121.530 119.800 -0.218 0.000 2.421 187 Q HA 0.343 4.689 4.340 0.009 0.000 0.242 187 Q C -1.036 174.720 176.000 -0.407 0.000 1.024 187 Q CA -0.006 55.594 55.803 -0.338 0.000 0.891 187 Q CB -0.492 27.807 28.738 -0.732 0.000 1.222 187 Q HN 0.365 nan 8.270 nan 0.000 0.483 188 L N 3.731 124.739 121.223 -0.358 0.000 2.262 188 L HA 0.449 4.794 4.340 0.009 0.000 0.288 188 L C 0.037 176.594 176.870 -0.521 0.000 1.035 188 L CA -0.653 53.871 54.840 -0.528 0.000 0.820 188 L CB 1.279 42.974 42.059 -0.608 0.000 1.204 188 L HN 0.606 nan 8.230 nan 0.000 0.424 189 T N 0.270 114.530 114.554 -0.490 0.000 2.947 189 T HA 0.425 4.781 4.350 0.009 0.000 0.337 189 T C -0.299 174.232 174.700 -0.281 0.000 1.139 189 T CA -0.469 61.449 62.100 -0.303 0.000 0.992 189 T CB 0.030 68.794 68.868 -0.173 0.000 1.043 189 T HN 0.173 nan 8.240 nan 0.000 0.498 190 Y N 2.492 122.742 120.300 -0.083 0.000 2.299 190 Y HA 0.321 4.876 4.550 0.009 0.000 0.335 190 Y C 1.704 177.584 175.900 -0.034 0.000 1.287 190 Y CA 0.017 58.091 58.100 -0.044 0.000 1.424 190 Y CB 0.624 39.086 38.460 0.004 0.000 1.326 190 Y HN 0.949 nan 8.280 nan 0.000 0.567 191 S N -0.087 115.739 115.700 0.210 0.000 3.294 191 S HA -0.285 4.190 4.470 0.009 0.000 0.361 191 S C 0.931 175.571 174.600 0.066 0.000 0.935 191 S CA 0.595 58.886 58.200 0.152 0.000 1.263 191 S CB -1.841 61.438 63.200 0.131 0.000 0.891 191 S HN 0.679 nan 8.310 nan 0.000 0.487 192 I N 1.352 121.902 120.570 -0.033 0.000 2.657 192 I HA 0.061 4.237 4.170 0.009 0.000 0.261 192 I C 2.039 178.045 176.117 -0.186 0.000 1.212 192 I CA 1.529 62.713 61.300 -0.194 0.000 1.453 192 I CB -0.832 37.001 38.000 -0.278 0.000 1.092 192 I HN 0.587 nan 8.210 nan 0.000 0.452 193 G N -1.683 107.059 108.800 -0.095 0.000 2.712 193 G HA2 -0.146 3.820 3.960 0.009 0.000 0.212 193 G HA3 -0.146 3.820 3.960 0.009 0.000 0.212 193 G C 0.714 175.397 174.900 -0.362 0.000 1.142 193 G CA 0.273 45.251 45.100 -0.202 0.000 0.789 193 G HN 0.569 nan 8.290 nan 0.000 0.535 194 H N -0.521 118.509 119.070 -0.067 0.000 2.510 194 H HA 0.329 4.890 4.556 0.009 0.000 0.266 194 H C -0.254 175.035 175.328 -0.065 0.000 1.146 194 H CA -0.215 55.801 56.048 -0.053 0.000 0.993 194 H CB 0.685 30.426 29.762 -0.035 0.000 1.727 194 H HN 0.009 nan 8.280 nan 0.000 0.590 195 T N 2.297 116.828 114.554 -0.038 0.000 2.771 195 T HA 0.273 4.629 4.350 0.009 0.000 0.281 195 T C -2.366 172.283 174.700 -0.084 0.000 0.982 195 T CA -1.585 60.474 62.100 -0.068 0.000 0.978 195 T CB 1.645 70.430 68.868 -0.140 0.000 0.930 195 T HN 0.035 nan 8.240 nan 0.000 0.447 196 P HA 0.137 nan 4.420 nan 0.000 0.267 196 P C 0.556 177.828 177.300 -0.047 0.000 1.201 196 P CA -0.164 62.913 63.100 -0.039 0.000 0.775 196 P CB 0.445 32.133 31.700 -0.020 0.000 0.854 197 A N 2.974 125.775 122.820 -0.032 0.000 1.978 197 A HA -0.224 4.102 4.320 0.009 0.000 0.220 197 A C 1.752 179.336 177.584 0.001 0.000 1.170 197 A CA 2.073 54.100 52.037 -0.017 0.000 0.636 197 A CB -1.095 17.901 19.000 -0.007 0.000 0.810 197 A HN 0.721 nan 8.150 nan 0.000 0.448 198 D N -0.104 120.296 120.400 0.000 0.000 2.162 198 D HA 0.038 4.683 4.640 0.009 0.000 0.203 198 D C 1.916 178.224 176.300 0.013 0.000 0.967 198 D CA 1.159 55.165 54.000 0.011 0.000 0.840 198 D CB -0.495 40.309 40.800 0.008 0.000 0.972 198 D HN 0.370 nan 8.370 nan 0.000 0.482 199 A N 1.481 124.299 122.820 -0.003 0.000 1.930 199 A HA -0.151 4.175 4.320 0.009 0.000 0.217 199 A C 2.404 179.985 177.584 -0.004 0.000 1.175 199 A CA 1.142 53.175 52.037 -0.006 0.000 0.627 199 A CB -0.572 18.413 19.000 -0.025 0.000 0.815 199 A HN 0.136 nan 8.150 nan 0.000 0.443 200 R N -0.351 120.131 120.500 -0.029 0.000 2.081 200 R HA -0.063 4.283 4.340 0.009 0.000 0.235 200 R C 1.944 178.344 176.300 0.166 0.000 1.131 200 R CA 1.626 57.722 56.100 -0.007 0.000 0.960 200 R CB -0.560 29.706 30.300 -0.057 0.000 0.856 200 R HN 0.574 nan 8.270 nan 0.000 0.436 201 I N 0.585 121.221 120.570 0.110 0.000 2.264 201 I HA -0.270 3.906 4.170 0.009 0.000 0.248 201 I C 2.326 178.500 176.117 0.095 0.000 1.111 201 I CA 1.172 62.535 61.300 0.105 0.000 1.382 201 I CB -0.222 37.816 38.000 0.063 0.000 1.060 201 I HN 0.127 nan 8.210 nan 0.000 0.418 202 Q N 0.786 120.632 119.800 0.076 0.000 2.172 202 Q HA -0.037 4.308 4.340 0.009 0.000 0.200 202 Q C 2.100 178.156 176.000 0.093 0.000 0.964 202 Q CA 1.350 57.194 55.803 0.068 0.000 0.855 202 Q CB -0.155 28.610 28.738 0.046 0.000 0.918 202 Q HN 0.506 nan 8.270 nan 0.000 0.444 203 I N -0.362 120.280 120.570 0.120 0.000 2.226 203 I HA -0.285 3.891 4.170 0.009 0.000 0.245 203 I C 1.760 177.993 176.117 0.195 0.000 1.100 203 I CA 0.935 62.327 61.300 0.153 0.000 1.374 203 I CB -0.240 37.874 38.000 0.191 0.000 1.057 203 I HN 0.190 nan 8.210 nan 0.000 0.413 204 L N 0.046 121.394 121.223 0.208 0.000 2.093 204 L HA -0.164 4.181 4.340 0.009 0.000 0.208 204 L C 2.624 179.571 176.870 0.128 0.000 1.085 204 L CA 1.022 55.949 54.840 0.146 0.000 0.755 204 L CB -0.640 41.467 42.059 0.080 0.000 0.904 204 L HN 0.219 nan 8.230 nan 0.000 0.435 205 E N 0.486 120.745 120.200 0.098 0.000 2.072 205 E HA -0.124 4.231 4.350 0.009 0.000 0.191 205 E C 2.267 178.914 176.600 0.078 0.000 0.985 205 E CA 1.308 57.747 56.400 0.064 0.000 0.801 205 E CB -0.627 29.103 29.700 0.049 0.000 0.750 205 E HN 0.460 nan 8.360 nan 0.000 0.452 206 G N 0.669 109.534 108.800 0.108 0.000 2.442 206 G HA2 -0.268 3.698 3.960 0.009 0.000 0.219 206 G HA3 -0.268 3.698 3.960 0.009 0.000 0.219 206 G C 1.443 176.458 174.900 0.191 0.000 1.141 206 G CA 0.670 45.842 45.100 0.120 0.000 0.763 206 G HN 0.380 nan 8.290 nan 0.000 0.554 207 W N 1.369 122.651 121.300 -0.030 0.000 2.381 207 W HA -0.051 4.614 4.660 0.009 0.000 0.301 207 W C 2.412 178.889 176.519 -0.070 0.000 1.205 207 W CA 1.095 58.406 57.345 -0.057 0.000 1.285 207 W CB 0.127 29.539 29.460 -0.080 0.000 1.133 207 W HN 0.193 nan 8.180 nan 0.000 0.521 208 K N 0.308 120.668 120.400 -0.067 0.000 2.057 208 K HA -0.224 4.101 4.320 0.009 0.000 0.207 208 K C 2.160 178.660 176.600 -0.167 0.000 1.049 208 K CA 1.286 57.440 56.287 -0.222 0.000 0.931 208 K CB -0.553 31.873 32.500 -0.123 0.000 0.714 208 K HN -0.075 nan 8.250 nan 0.000 0.440 209 K N 2.050 122.413 120.400 -0.062 0.000 2.063 209 K HA -0.185 4.141 4.320 0.009 0.000 0.208 209 K C 2.127 178.700 176.600 -0.044 0.000 1.048 209 K CA 1.390 57.656 56.287 -0.035 0.000 0.928 209 K CB -0.106 32.398 32.500 0.007 0.000 0.713 209 K HN 0.066 nan 8.250 nan 0.000 0.442 210 R N 0.611 121.091 120.500 -0.033 0.000 2.096 210 R HA -0.058 4.287 4.340 0.009 0.000 0.235 210 R C 2.422 178.648 176.300 -0.124 0.000 1.127 210 R CA 1.128 57.216 56.100 -0.021 0.000 0.968 210 R CB -0.238 30.118 30.300 0.093 0.000 0.861 210 R HN 0.195 nan 8.270 nan 0.000 0.440 211 L N 0.751 121.787 121.223 -0.312 0.000 2.362 211 L HA -0.096 4.249 4.340 0.009 0.000 0.219 211 L C 1.912 178.655 176.870 -0.213 0.000 1.134 211 L CA 1.103 55.699 54.840 -0.406 0.000 0.807 211 L CB -0.294 41.341 42.059 -0.708 0.000 0.927 211 L HN 0.281 nan 8.230 nan 0.000 0.447 212 E N 0.240 120.367 120.200 -0.121 0.000 2.204 212 E HA -0.132 4.223 4.350 0.009 0.000 0.195 212 E C 0.677 177.316 176.600 0.065 0.000 0.990 212 E CA 0.779 57.168 56.400 -0.019 0.000 0.821 212 E CB 0.009 29.702 29.700 -0.012 0.000 0.750 212 E HN 0.494 nan 8.360 nan 0.000 0.477 213 N N 0.075 118.809 118.700 0.056 0.000 2.305 213 N HA 0.069 4.815 4.740 0.009 0.000 0.248 213 N C 0.824 176.415 175.510 0.135 0.000 1.290 213 N CA -0.012 53.106 53.050 0.114 0.000 0.873 213 N CB 0.724 39.260 38.487 0.081 0.000 1.261 213 N HN 0.054 nan 8.380 nan 0.000 0.504 214 I N 0.365 121.003 120.570 0.114 0.000 2.208 214 I HA -0.168 4.008 4.170 0.009 0.000 0.245 214 I C 1.924 178.178 176.117 0.228 0.000 1.097 214 I CA 1.425 62.793 61.300 0.113 0.000 1.363 214 I CB -0.040 37.962 38.000 0.003 0.000 1.051 214 I HN 0.364 nan 8.210 nan 0.000 0.413 215 W N 1.029 122.431 121.300 0.169 0.000 2.525 215 W HA -0.140 4.525 4.660 0.008 0.000 0.259 215 W C 1.148 177.742 176.519 0.126 0.000 1.253 215 W CA 1.015 58.474 57.345 0.190 0.000 1.262 215 W CB -0.060 29.556 29.460 0.260 0.000 1.122 215 W HN 0.250 nan 8.180 nan 0.000 0.607 216 D N 0.331 120.852 120.400 0.203 0.000 2.349 216 D HA -0.019 4.626 4.640 0.009 0.000 0.215 216 D C 0.154 176.476 176.300 0.036 0.000 1.016 216 D CA 0.570 54.635 54.000 0.109 0.000 0.870 216 D CB 0.010 40.883 40.800 0.121 0.000 0.917 216 D HN 0.260 nan 8.370 nan 0.000 0.524 217 E N 1.142 121.356 120.200 0.023 0.000 2.398 217 E HA 0.103 4.458 4.350 0.009 0.000 0.263 217 E C 0.371 176.959 176.600 -0.021 0.000 1.046 217 E CA 0.143 56.550 56.400 0.011 0.000 0.908 217 E CB 0.742 30.459 29.700 0.029 0.000 0.963 217 E HN 0.049 nan 8.360 nan 0.000 0.431 218 T N 0.729 115.284 114.554 0.002 0.000 2.856 218 T HA 0.352 4.707 4.350 0.009 0.000 0.292 218 T C -2.114 172.596 174.700 0.017 0.000 0.980 218 T CA -1.787 60.315 62.100 0.005 0.000 1.091 218 T CB 1.164 70.043 68.868 0.017 0.000 0.936 218 T HN 0.217 nan 8.240 nan 0.000 0.503 219 P HA 0.321 nan 4.420 nan 0.000 0.276 219 P C 0.033 177.366 177.300 0.055 0.000 1.252 219 P CA -0.807 62.330 63.100 0.061 0.000 0.802 219 P CB 0.905 32.660 31.700 0.091 0.000 1.035 220 L N 0.757 122.002 121.223 0.036 0.000 2.482 220 L HA 0.045 4.391 4.340 0.009 0.000 0.273 220 L C 0.805 177.547 176.870 -0.214 0.000 1.228 220 L CA -0.139 54.638 54.840 -0.106 0.000 0.827 220 L CB -0.368 41.565 42.059 -0.211 0.000 1.099 220 L HN 0.412 nan 8.230 nan 0.000 0.494 221 Y N 1.815 121.886 120.300 -0.381 0.000 2.327 221 Y HA 0.455 5.011 4.550 0.010 0.000 0.336 221 Y C -0.882 174.709 175.900 -0.515 0.000 1.035 221 Y CA -0.454 57.468 58.100 -0.297 0.000 1.165 221 Y CB 0.602 38.979 38.460 -0.137 0.000 1.181 221 Y HN 0.185 nan 8.280 nan 0.000 0.494 222 F N 3.819 123.288 119.950 -0.802 0.000 2.565 222 F HA 0.658 5.191 4.527 0.010 0.000 0.313 222 F C 0.116 175.456 175.800 -0.767 0.000 1.091 222 F CA -1.188 56.478 58.000 -0.556 0.000 0.915 222 F CB 1.433 40.045 39.000 -0.648 0.000 1.208 222 F HN 0.670 nan 8.300 nan 0.000 0.453 223 A N 3.675 126.422 122.820 -0.122 0.000 2.548 223 A HA 0.378 4.704 4.320 0.009 0.000 0.247 223 A C -2.451 175.192 177.584 0.099 0.000 1.067 223 A CA -0.915 51.117 52.037 -0.007 0.000 0.757 223 A CB -0.739 18.350 19.000 0.147 0.000 0.996 223 A HN 0.433 nan 8.150 nan 0.000 0.504 224 P HA 0.075 nan 4.420 nan 0.000 0.268 224 P C 0.960 178.414 177.300 0.256 0.000 1.205 224 P CA 0.312 63.505 63.100 0.155 0.000 0.771 224 P CB 0.877 32.654 31.700 0.128 0.000 0.858 225 S N 0.578 116.404 115.700 0.210 0.000 2.507 225 S HA -0.133 4.343 4.470 0.009 0.000 0.235 225 S C 1.600 176.386 174.600 0.309 0.000 0.988 225 S CA 1.120 59.474 58.200 0.257 0.000 0.944 225 S CB -1.168 62.093 63.200 0.102 0.000 0.762 225 S HN 0.491 nan 8.310 nan 0.000 0.526 226 S N 1.627 117.435 115.700 0.181 0.000 2.507 226 S HA 0.158 4.634 4.470 0.009 0.000 0.235 226 S C 1.490 176.121 174.600 0.053 0.000 0.988 226 S CA 0.346 58.608 58.200 0.104 0.000 0.944 226 S CB -0.777 62.461 63.200 0.064 0.000 0.762 226 S HN 0.588 nan 8.310 nan 0.000 0.526 227 L N -0.250 120.979 121.223 0.010 0.000 2.554 227 L HA 0.346 4.691 4.340 0.009 0.000 0.226 227 L C -0.350 176.210 176.870 -0.517 0.000 1.137 227 L CA 0.052 54.707 54.840 -0.310 0.000 0.863 227 L CB -0.232 41.503 42.059 -0.540 0.000 0.985 227 L HN 0.253 nan 8.230 nan 0.000 0.451 228 F N -1.477 118.456 119.950 -0.028 0.000 2.561 228 F HA 0.317 4.849 4.527 0.008 0.000 0.321 228 F C 0.270 176.051 175.800 -0.032 0.000 1.065 228 F CA -1.443 56.546 58.000 -0.018 0.000 0.934 228 F CB 0.806 39.815 39.000 0.015 0.000 1.215 228 F HN -0.209 nan 8.300 nan 0.000 0.471 229 D N 3.262 123.735 120.400 0.122 0.000 2.522 229 D HA 0.185 4.830 4.640 0.009 0.000 0.218 229 D C 0.216 176.433 176.300 -0.139 0.000 1.149 229 D CA 0.096 54.087 54.000 -0.016 0.000 0.981 229 D CB 0.584 41.351 40.800 -0.055 0.000 1.041 229 D HN 0.410 nan 8.370 nan 0.000 0.518 230 L N 3.056 124.225 121.223 -0.089 0.000 2.679 230 L HA -0.017 4.329 4.340 0.009 0.000 0.241 230 L C 0.274 176.794 176.870 -0.583 0.000 1.441 230 L CA -0.057 54.670 54.840 -0.189 0.000 1.181 230 L CB -1.394 40.710 42.059 0.075 0.000 1.451 230 L HN 0.220 nan 8.230 nan 0.000 0.446 231 N N -1.792 116.238 118.700 -1.115 0.000 2.331 231 N HA 0.244 4.989 4.740 0.009 0.000 0.280 231 N C 0.084 174.921 175.510 -1.122 0.000 1.155 231 N CA -0.858 51.663 53.050 -0.880 0.000 0.822 231 N CB 0.659 38.945 38.487 -0.335 0.000 1.619 231 N HN -0.146 nan 8.380 nan 0.000 0.476 232 F N 0.026 119.721 119.950 -0.424 0.000 2.307 232 F HA -0.111 4.418 4.527 0.004 0.000 0.301 232 F C 2.465 178.238 175.800 -0.044 0.000 1.076 232 F CA 1.296 59.285 58.000 -0.019 0.000 1.383 232 F CB -0.155 38.930 39.000 0.142 0.000 1.055 232 F HN 0.752 nan 8.300 nan 0.000 0.526 233 Q N 0.379 120.213 119.800 0.057 0.000 1.994 233 Q HA -0.114 4.231 4.340 0.009 0.000 0.198 233 Q C 2.258 178.262 176.000 0.007 0.000 0.976 233 Q CA 1.409 57.237 55.803 0.041 0.000 0.828 233 Q CB -0.308 28.438 28.738 0.013 0.000 0.894 233 Q HN 0.298 nan 8.270 nan 0.000 0.432 234 A N 0.054 122.832 122.820 -0.071 0.000 2.248 234 A HA 0.149 4.474 4.320 0.009 0.000 0.210 234 A C 1.357 178.935 177.584 -0.009 0.000 1.174 234 A CA 0.925 52.931 52.037 -0.053 0.000 0.750 234 A CB -0.911 18.035 19.000 -0.090 0.000 0.780 234 A HN 0.719 nan 8.150 nan 0.000 0.478 235 G N -1.308 107.500 108.800 0.014 0.000 2.273 235 G HA2 -0.243 3.723 3.960 0.009 0.000 0.280 235 G HA3 -0.243 3.723 3.960 0.009 0.000 0.280 235 G C 0.242 175.329 174.900 0.311 0.000 1.047 235 G CA -0.061 45.165 45.100 0.209 0.000 0.869 235 G HN 0.931 nan 8.290 nan 0.000 0.502 236 F N -2.965 117.005 119.950 0.035 0.000 2.978 236 F HA -0.234 4.296 4.527 0.006 0.000 0.248 236 F C 1.367 177.264 175.800 0.160 0.000 0.994 236 F CA 1.042 59.071 58.000 0.049 0.000 0.849 236 F CB -1.794 37.191 39.000 -0.026 0.000 0.737 236 F HN 0.437 nan 8.300 nan 0.000 0.800 237 L N -0.276 121.097 121.223 0.250 0.000 2.399 237 L HA 0.384 4.729 4.340 0.009 0.000 0.265 237 L C 1.038 178.053 176.870 0.241 0.000 1.089 237 L CA -0.976 54.021 54.840 0.262 0.000 0.802 237 L CB 0.680 42.825 42.059 0.143 0.000 1.180 237 L HN 0.067 nan 8.230 nan 0.000 0.454 238 M N 1.322 121.001 119.600 0.131 0.000 2.250 238 M HA 0.031 4.517 4.480 0.009 0.000 0.337 238 M C 0.101 176.328 176.300 -0.122 0.000 1.161 238 M CA 0.340 55.505 55.300 -0.226 0.000 1.088 238 M CB 0.187 32.598 32.600 -0.314 0.000 1.639 238 M HN 0.410 nan 8.290 nan 0.000 0.447 239 K N 2.461 122.763 120.400 -0.162 0.000 2.448 239 K HA -0.052 4.273 4.320 0.009 0.000 0.278 239 K C 0.687 177.238 176.600 -0.081 0.000 1.009 239 K CA -0.092 56.142 56.287 -0.090 0.000 0.995 239 K CB 0.542 32.989 32.500 -0.088 0.000 0.917 239 K HN 0.365 nan 8.250 nan 0.000 0.481 240 K N 2.353 122.724 120.400 -0.048 0.000 2.211 240 K HA -0.188 4.138 4.320 0.009 0.000 0.204 240 K C 1.315 177.889 176.600 -0.042 0.000 1.047 240 K CA 1.500 57.764 56.287 -0.038 0.000 0.935 240 K CB -0.042 32.444 32.500 -0.023 0.000 0.728 240 K HN 0.479 nan 8.250 nan 0.000 0.452 241 E N -0.297 119.875 120.200 -0.046 0.000 2.047 241 E HA -0.111 4.244 4.350 0.009 0.000 0.191 241 E C 1.945 178.513 176.600 -0.054 0.000 0.987 241 E CA 1.111 57.486 56.400 -0.042 0.000 0.799 241 E CB -0.347 29.330 29.700 -0.039 0.000 0.752 241 E HN -0.011 nan 8.360 nan 0.000 0.449 242 V N 1.117 120.982 119.914 -0.082 0.000 2.343 242 V HA -0.297 3.829 4.120 0.009 0.000 0.247 242 V C 2.245 178.283 176.094 -0.093 0.000 1.051 242 V CA 1.906 64.142 62.300 -0.106 0.000 1.036 242 V CB -0.659 31.052 31.823 -0.187 0.000 0.654 242 V HN 0.261 nan 8.190 nan 0.000 0.451 243 Q N -0.232 119.514 119.800 -0.090 0.000 2.061 243 Q HA -0.259 4.087 4.340 0.009 0.000 0.204 243 Q C 2.147 178.122 176.000 -0.041 0.000 0.984 243 Q CA 1.937 57.702 55.803 -0.063 0.000 0.846 243 Q CB -0.327 28.383 28.738 -0.046 0.000 0.902 243 Q HN 0.625 nan 8.270 nan 0.000 0.421 244 D N 0.449 120.828 120.400 -0.035 0.000 2.144 244 D HA -0.144 4.501 4.640 0.009 0.000 0.199 244 D C 1.647 177.933 176.300 -0.024 0.000 0.984 244 D CA 1.074 55.059 54.000 -0.025 0.000 0.834 244 D CB -0.036 40.751 40.800 -0.022 0.000 0.955 244 D HN 0.365 nan 8.370 nan 0.000 0.465 245 E N 0.482 120.664 120.200 -0.029 0.000 2.107 245 E HA -0.117 4.239 4.350 0.009 0.000 0.191 245 E C 1.822 178.410 176.600 -0.020 0.000 0.982 245 E CA 0.516 56.902 56.400 -0.024 0.000 0.809 245 E CB 0.109 29.793 29.700 -0.027 0.000 0.756 245 E HN 0.185 nan 8.360 nan 0.000 0.459 246 E N 0.881 121.066 120.200 -0.025 0.000 2.274 246 E HA -0.103 4.253 4.350 0.009 0.000 0.194 246 E C 1.702 178.296 176.600 -0.009 0.000 0.996 246 E CA 0.481 56.873 56.400 -0.014 0.000 0.840 246 E CB 0.032 29.720 29.700 -0.022 0.000 0.772 246 E HN 0.044 nan 8.360 nan 0.000 0.491 247 K N 0.918 121.310 120.400 -0.014 0.000 2.360 247 K HA -0.056 4.270 4.320 0.009 0.000 0.201 247 K C 1.002 177.592 176.600 -0.016 0.000 1.046 247 K CA 0.520 56.798 56.287 -0.013 0.000 0.940 247 K CB -0.025 32.466 32.500 -0.014 0.000 0.748 247 K HN 0.122 nan 8.250 nan 0.000 0.465 248 N N 0.547 119.238 118.700 -0.014 0.000 2.236 248 N HA -0.018 4.728 4.740 0.009 0.000 0.196 248 N C -0.213 175.287 175.510 -0.016 0.000 1.114 248 N CA 0.124 53.164 53.050 -0.016 0.000 0.859 248 N CB 0.627 39.106 38.487 -0.013 0.000 0.982 248 N HN -0.076 nan 8.380 nan 0.000 0.493 249 K N 1.213 121.607 120.400 -0.009 0.000 2.201 249 K HA 0.148 4.474 4.320 0.009 0.000 0.278 249 K C 1.060 177.640 176.600 -0.032 0.000 1.027 249 K CA -0.244 56.045 56.287 0.003 0.000 0.909 249 K CB 2.390 34.910 32.500 0.033 0.000 1.062 249 K HN -0.036 nan 8.250 nan 0.000 0.465 250 K N 1.868 122.221 120.400 -0.079 0.000 2.097 250 K HA -0.010 4.316 4.320 0.009 0.000 0.205 250 K C -0.168 176.192 176.600 -0.400 0.000 1.050 250 K CA 1.221 57.338 56.287 -0.283 0.000 0.938 250 K CB 0.207 32.446 32.500 -0.435 0.000 0.718 250 K HN 0.312 nan 8.250 nan 0.000 0.442 251 F N -0.139 119.811 119.950 0.000 0.000 2.523 251 F HA 0.417 4.950 4.527 0.009 0.000 0.329 251 F C 1.041 176.855 175.800 0.024 0.000 1.061 251 F CA -0.884 57.122 58.000 0.010 0.000 0.967 251 F CB 1.205 40.205 39.000 -0.001 0.000 1.218 251 F HN -0.064 nan 8.300 nan 0.000 0.480 252 G N 0.769 109.728 108.800 0.265 0.000 2.616 252 G HA2 0.336 4.302 3.960 0.009 0.000 0.268 252 G HA3 0.336 4.302 3.960 0.009 0.000 0.268 252 G C 0.673 175.689 174.900 0.193 0.000 1.213 252 G CA -0.571 44.641 45.100 0.187 0.000 0.926 252 G HN 0.713 nan 8.290 nan 0.000 0.523 253 L N -0.132 121.211 121.223 0.200 0.000 2.131 253 L HA 0.149 4.495 4.340 0.009 0.000 0.206 253 L C 1.505 178.572 176.870 0.328 0.000 1.087 253 L CA 1.255 56.261 54.840 0.278 0.000 0.767 253 L CB -0.492 41.757 42.059 0.317 0.000 0.917 253 L HN 0.680 nan 8.230 nan 0.000 0.441 254 S N -3.659 112.184 115.700 0.237 0.000 2.724 254 S HA 0.257 4.732 4.470 0.009 0.000 0.278 254 S C 0.448 175.007 174.600 -0.068 0.000 1.190 254 S CA -0.541 57.748 58.200 0.149 0.000 0.860 254 S CB 1.344 64.713 63.200 0.281 0.000 1.206 254 S HN -0.262 nan 8.310 nan 0.000 0.507 255 V N 1.380 121.142 119.914 -0.253 0.000 2.255 255 V HA -0.013 4.113 4.120 0.009 0.000 0.247 255 V C 2.709 178.327 176.094 -0.794 0.000 1.051 255 V CA 2.676 64.712 62.300 -0.440 0.000 1.018 255 V CB -1.536 30.063 31.823 -0.373 0.000 0.641 255 V HN 1.052 nan 8.190 nan 0.000 0.445 256 G N -1.447 106.215 108.800 -1.897 0.000 2.421 256 G HA2 -0.159 3.806 3.960 0.009 0.000 0.217 256 G HA3 -0.159 3.806 3.960 0.009 0.000 0.217 256 G C 0.774 175.242 174.900 -0.720 0.000 1.143 256 G CA 0.271 44.500 45.100 -1.452 0.000 0.784 256 G HN 0.674 nan 8.290 nan 0.000 0.541 257 H N -0.578 118.342 119.070 -0.249 0.000 2.452 257 H HA 0.269 4.830 4.556 0.009 0.000 0.240 257 H C 1.214 176.487 175.328 -0.090 0.000 1.498 257 H CA -0.338 55.656 56.048 -0.090 0.000 1.142 257 H CB 0.096 29.931 29.762 0.120 0.000 1.599 257 H HN 0.629 nan 8.280 nan 0.000 0.527 258 H N -0.703 118.359 119.070 -0.014 0.000 2.529 258 H HA 0.037 4.599 4.556 0.010 0.000 0.277 258 H C 1.170 176.526 175.328 0.047 0.000 0.999 258 H CA 0.408 56.459 56.048 0.007 0.000 1.256 258 H CB 0.025 29.756 29.762 -0.051 0.000 1.402 258 H HN 0.337 nan 8.280 nan 0.000 0.566 259 L N -0.230 120.834 121.223 -0.265 0.000 4.312 259 L HA -0.307 4.038 4.340 0.009 0.000 0.427 259 L C 1.520 178.418 176.870 0.047 0.000 1.149 259 L CA 0.830 55.613 54.840 -0.095 0.000 0.978 259 L CB -1.712 40.353 42.059 0.009 0.000 1.963 259 L HN 0.885 nan 8.230 nan 0.000 0.970 260 G N -1.342 107.635 108.800 0.295 0.000 2.157 260 G HA2 -0.254 3.711 3.960 0.009 0.000 0.248 260 G HA3 -0.254 3.711 3.960 0.009 0.000 0.248 260 G C 0.337 175.335 174.900 0.164 0.000 0.979 260 G CA 0.691 45.953 45.100 0.269 0.000 0.650 260 G HN 0.450 nan 8.290 nan 0.000 0.529 261 K N -0.003 120.498 120.400 0.169 0.000 2.450 261 K HA 0.668 4.993 4.320 0.009 0.000 0.248 261 K C 0.291 176.952 176.600 0.102 0.000 1.056 261 K CA -0.510 55.828 56.287 0.084 0.000 0.974 261 K CB 0.764 33.297 32.500 0.054 0.000 1.334 261 K HN 0.072 nan 8.250 nan 0.000 0.516 262 S N 1.050 116.796 115.700 0.076 0.000 2.531 262 S HA 0.154 4.630 4.470 0.009 0.000 0.279 262 S C 0.276 175.060 174.600 0.307 0.000 1.305 262 S CA -0.403 57.896 58.200 0.165 0.000 1.058 262 S CB -0.121 63.175 63.200 0.161 0.000 0.899 262 S HN 0.262 nan 8.310 nan 0.000 0.493 263 I N 6.041 126.723 120.570 0.187 0.000 2.471 263 I HA 0.147 4.323 4.170 0.009 0.000 0.286 263 I C -1.721 174.452 176.117 0.094 0.000 1.079 263 I CA -2.007 59.373 61.300 0.133 0.000 1.398 263 I CB 0.412 38.436 38.000 0.041 0.000 1.403 263 I HN 0.355 nan 8.210 nan 0.000 0.530 264 P HA -0.028 nan 4.420 nan 0.000 0.262 264 P C -0.336 176.867 177.300 -0.163 0.000 1.182 264 P CA -0.117 62.817 63.100 -0.276 0.000 0.761 264 P CB 0.014 31.548 31.700 -0.276 0.000 0.795 265 T N 3.637 118.074 114.554 -0.195 0.000 2.765 265 T HA -0.088 4.267 4.350 0.009 0.000 0.275 265 T C 0.566 175.228 174.700 -0.064 0.000 1.007 265 T CA 0.562 62.607 62.100 -0.092 0.000 1.175 265 T CB -0.665 68.149 68.868 -0.090 0.000 0.993 265 T HN 0.518 nan 8.240 nan 0.000 0.510 266 D N 1.712 122.101 120.400 -0.018 0.000 2.708 266 D HA -0.185 4.460 4.640 0.009 0.000 0.236 266 D C 1.111 177.408 176.300 -0.005 0.000 1.146 266 D CA 0.635 54.637 54.000 0.002 0.000 0.662 266 D CB -1.178 39.623 40.800 0.003 0.000 1.059 266 D HN 0.767 nan 8.370 nan 0.000 0.428 267 N N 0.194 118.892 118.700 -0.003 0.000 2.192 267 N HA -0.208 4.538 4.740 0.009 0.000 0.188 267 N C 1.270 176.778 175.510 -0.004 0.000 1.013 267 N CA 1.490 54.539 53.050 -0.001 0.000 0.863 267 N CB 0.201 38.706 38.487 0.029 0.000 0.990 267 N HN 0.213 nan 8.380 nan 0.000 0.430 268 Q N -0.909 118.919 119.800 0.047 0.000 2.219 268 Q HA 0.267 4.613 4.340 0.009 0.000 0.209 268 Q C 1.014 177.044 176.000 0.049 0.000 0.854 268 Q CA 0.058 55.901 55.803 0.066 0.000 0.960 268 Q CB 0.952 29.799 28.738 0.181 0.000 1.116 268 Q HN 0.555 nan 8.270 nan 0.000 0.500 269 I N -0.829 119.760 120.570 0.031 0.000 3.971 269 I HA 0.087 4.262 4.170 0.009 0.000 0.303 269 I C 0.180 176.306 176.117 0.015 0.000 1.233 269 I CA 0.276 61.591 61.300 0.025 0.000 1.346 269 I CB 0.629 38.651 38.000 0.037 0.000 1.273 269 I HN -0.213 nan 8.210 nan 0.000 0.448 270 K N 2.012 122.415 120.400 0.005 0.000 2.270 270 K HA 0.660 4.985 4.320 0.009 0.000 0.255 270 K C -0.542 176.051 176.600 -0.011 0.000 0.936 270 K CA -0.359 55.928 56.287 -0.000 0.000 0.809 270 K CB 2.475 34.972 32.500 -0.005 0.000 1.131 270 K HN -0.004 nan 8.250 nan 0.000 0.427 271 A N 2.043 124.861 122.820 -0.003 0.000 2.250 271 A HA 0.548 4.873 4.320 0.009 0.000 0.283 271 A C -0.517 177.060 177.584 -0.012 0.000 1.206 271 A CA -0.270 51.766 52.037 -0.002 0.000 0.840 271 A CB 0.048 19.056 19.000 0.013 0.000 1.220 271 A HN 0.791 nan 8.150 nan 0.000 0.505 272 R N -1.124 119.371 120.500 -0.007 0.000 2.650 272 R HA -0.103 4.243 4.340 0.009 0.000 0.315 272 R C -0.812 175.447 176.300 -0.069 0.000 0.986 272 R CA 1.071 57.154 56.100 -0.027 0.000 0.744 272 R CB -1.498 28.788 30.300 -0.023 0.000 2.072 272 R HN 0.824 nan 8.270 nan 0.000 0.477 273 K N 0.000 120.335 120.400 -0.108 0.000 2.780 273 K HA 0.000 4.326 4.320 0.009 0.000 0.191 273 K CA 0.000 56.164 56.287 -0.205 0.000 0.838 273 K CB 0.000 32.405 32.500 -0.158 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543