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 1ntf_1_A DATA FIRST_RESID 3 DATA SEQUENCE PPAQLSVHTV SWNSGHERAP TNLEELLGLN SGETPDVIAV AVQGFGFQTD DATA SEQUENCE KPQQGPACVK NFQSLLTSKG YTKLKNTITE TMGLTVYCLE KHLDQNTLKN DATA SEQUENCE ETIIVTVDDQ KKSGGIVTSF TIYNKRFSFT TSRMSDEDVT STNTKYAYDT DATA SEQUENCE RLDYSKKDDP SDFLFWIGDL NVRVETNATH AKSLVDQNNI DGLMAFDQLK DATA SEQUENCE KAKEQKLFDG WTEPQVTFKP TYKFKPNTDE YDLSATPSWT DRALYKSGTG DATA SEQUENCE KTIQPLSYNS LTNYKQTEHR PVLAKFRVTL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.098 177.300 -0.336 0.000 1.155 3 P CA 0.000 62.874 63.100 -0.377 0.000 0.800 3 P CB 0.000 31.571 31.700 -0.215 0.000 0.726 4 P HA 0.441 nan 4.420 nan 0.000 0.269 4 P C 0.413 177.612 177.300 -0.169 0.000 1.215 4 P CA -0.486 62.479 63.100 -0.225 0.000 0.780 4 P CB 0.646 32.233 31.700 -0.190 0.000 0.898 5 A N 1.170 123.943 122.820 -0.079 0.000 2.021 5 A HA 0.006 4.314 4.320 -0.020 0.000 0.216 5 A C 0.751 178.329 177.584 -0.010 0.000 1.163 5 A CA 0.989 53.005 52.037 -0.035 0.000 0.676 5 A CB -0.162 18.830 19.000 -0.013 0.000 0.818 5 A HN 0.690 nan 8.150 nan 0.000 0.453 6 Q N -1.156 118.635 119.800 -0.016 0.000 2.421 6 Q HA 0.747 5.075 4.340 -0.020 0.000 0.280 6 Q C -1.709 174.291 176.000 -0.000 0.000 1.085 6 Q CA -0.531 55.274 55.803 0.004 0.000 0.807 6 Q CB 2.331 31.083 28.738 0.024 0.000 1.405 6 Q HN 0.318 nan 8.270 nan 0.000 0.419 7 L N 0.514 121.745 121.223 0.012 0.000 2.376 7 L HA 0.608 4.936 4.340 -0.020 0.000 0.258 7 L C -0.636 176.277 176.870 0.073 0.000 1.013 7 L CA -0.840 54.019 54.840 0.032 0.000 0.822 7 L CB 2.454 44.527 42.059 0.023 0.000 1.388 7 L HN 0.700 nan 8.230 nan 0.000 0.413 8 S N 0.442 116.206 115.700 0.106 0.000 2.501 8 S HA 0.845 5.303 4.470 -0.020 0.000 0.301 8 S C -0.757 173.953 174.600 0.185 0.000 1.096 8 S CA -0.744 57.551 58.200 0.157 0.000 1.063 8 S CB 2.028 65.326 63.200 0.163 0.000 1.042 8 S HN 0.250 nan 8.310 nan 0.000 0.494 9 V N 3.098 123.165 119.914 0.255 0.000 2.588 9 V HA 0.465 4.573 4.120 -0.020 0.000 0.304 9 V C -0.573 175.761 176.094 0.400 0.000 1.042 9 V CA -0.628 61.813 62.300 0.236 0.000 0.877 9 V CB 1.421 33.279 31.823 0.059 0.000 0.996 9 V HN 0.993 nan 8.190 nan 0.000 0.425 10 H N 2.179 121.300 119.070 0.085 0.000 2.469 10 H HA 0.658 5.198 4.556 -0.025 0.000 0.342 10 H C -0.286 175.093 175.328 0.085 0.000 1.115 10 H CA -0.570 55.527 56.048 0.082 0.000 1.204 10 H CB 2.342 32.120 29.762 0.027 0.000 1.492 10 H HN 0.744 nan 8.280 nan 0.000 0.499 11 T N 0.143 114.842 114.554 0.241 0.000 2.887 11 T HA 0.537 4.875 4.350 -0.020 0.000 0.288 11 T C -0.777 174.030 174.700 0.178 0.000 1.021 11 T CA -0.874 61.359 62.100 0.222 0.000 1.000 11 T CB 1.800 70.877 68.868 0.349 0.000 1.034 11 T HN 0.313 nan 8.240 nan 0.000 0.467 12 V N 2.128 122.128 119.914 0.144 0.000 2.808 12 V HA 0.836 4.945 4.120 -0.020 0.000 0.308 12 V C -0.941 175.234 176.094 0.136 0.000 1.099 12 V CA -0.180 62.186 62.300 0.110 0.000 0.920 12 V CB 2.198 34.052 31.823 0.053 0.000 1.014 12 V HN 1.476 nan 8.190 nan 0.000 0.425 13 S N 5.708 121.500 115.700 0.154 0.000 2.549 13 S HA 0.857 5.315 4.470 -0.020 0.000 0.280 13 S C -1.734 173.019 174.600 0.255 0.000 1.109 13 S CA -0.616 57.701 58.200 0.194 0.000 0.905 13 S CB 2.177 65.504 63.200 0.211 0.000 1.081 13 S HN 1.163 nan 8.310 nan 0.000 0.477 14 W N 3.142 124.455 121.300 0.022 0.000 3.405 14 W HA 0.446 5.095 4.660 -0.019 0.000 0.329 14 W C -1.527 174.981 176.519 -0.018 0.000 1.142 14 W CA -1.185 56.169 57.345 0.015 0.000 1.235 14 W CB 1.525 30.988 29.460 0.004 0.000 1.341 14 W HN 0.823 nan 8.180 nan 0.000 0.481 15 N N 2.996 121.820 118.700 0.208 0.000 2.663 15 N HA 0.046 4.774 4.740 -0.020 0.000 0.250 15 N C 0.709 176.081 175.510 -0.229 0.000 1.129 15 N CA 0.621 53.560 53.050 -0.186 0.000 0.995 15 N CB 0.682 38.786 38.487 -0.639 0.000 1.324 15 N HN 0.330 nan 8.380 nan 0.000 0.512 16 S N 1.040 116.490 115.700 -0.416 0.000 2.548 16 S HA 0.248 4.706 4.470 -0.020 0.000 0.215 16 S C 1.342 175.779 174.600 -0.272 0.000 0.976 16 S CA 0.255 58.017 58.200 -0.731 0.000 0.908 16 S CB -0.106 62.434 63.200 -1.100 0.000 0.781 16 S HN 0.667 nan 8.310 nan 0.000 0.519 17 G N 2.595 111.293 108.800 -0.169 0.000 2.574 17 G HA2 -0.343 3.605 3.960 -0.020 0.000 0.301 17 G HA3 -0.343 3.605 3.960 -0.020 0.000 0.301 17 G C 0.502 175.377 174.900 -0.042 0.000 1.166 17 G CA 0.576 45.666 45.100 -0.017 0.000 0.971 17 G HN 0.576 nan 8.290 nan 0.000 0.542 18 H N 1.680 120.804 119.070 0.091 0.000 2.586 18 H HA 0.289 4.832 4.556 -0.021 0.000 0.273 18 H C 0.915 176.261 175.328 0.029 0.000 0.997 18 H CA 0.564 56.656 56.048 0.073 0.000 1.177 18 H CB 0.775 30.589 29.762 0.086 0.000 1.471 18 H HN 0.438 nan 8.280 nan 0.000 0.538 19 E N 2.139 122.379 120.200 0.067 0.000 2.366 19 E HA 0.059 4.397 4.350 -0.020 0.000 0.266 19 E C 0.180 176.770 176.600 -0.017 0.000 1.051 19 E CA -0.499 55.904 56.400 0.004 0.000 0.884 19 E CB 0.616 30.255 29.700 -0.102 0.000 1.006 19 E HN 0.360 nan 8.360 nan 0.000 0.417 20 R N 2.313 122.831 120.500 0.030 0.000 2.528 20 R HA 0.654 4.982 4.340 -0.020 0.000 0.271 20 R C -0.281 176.052 176.300 0.054 0.000 1.056 20 R CA -0.614 55.518 56.100 0.053 0.000 1.117 20 R CB 0.578 30.922 30.300 0.074 0.000 1.085 20 R HN 0.463 nan 8.270 nan 0.000 0.530 21 A N 3.456 126.333 122.820 0.095 0.000 2.584 21 A HA 0.142 4.450 4.320 -0.020 0.000 0.239 21 A C -1.614 176.060 177.584 0.151 0.000 1.043 21 A CA -0.826 51.308 52.037 0.163 0.000 0.756 21 A CB -0.649 18.499 19.000 0.247 0.000 0.963 21 A HN 0.665 nan 8.150 nan 0.000 0.511 22 P HA 0.156 nan 4.420 nan 0.000 0.275 22 P C 1.008 178.369 177.300 0.103 0.000 1.266 22 P CA 0.332 63.566 63.100 0.223 0.000 0.793 22 P CB 0.513 32.470 31.700 0.428 0.000 1.074 23 T N -2.595 112.007 114.554 0.080 0.000 2.939 23 T HA -0.047 4.291 4.350 -0.020 0.000 0.254 23 T C 0.863 175.556 174.700 -0.011 0.000 1.041 23 T CA 0.414 62.520 62.100 0.010 0.000 1.142 23 T CB -0.795 68.077 68.868 0.007 0.000 0.874 23 T HN 0.318 nan 8.240 nan 0.000 0.452 24 N N 1.489 120.212 118.700 0.038 0.000 2.415 24 N HA 0.206 4.934 4.740 -0.020 0.000 0.250 24 N C 0.530 176.094 175.510 0.089 0.000 1.127 24 N CA -0.193 52.878 53.050 0.035 0.000 0.945 24 N CB 0.236 38.733 38.487 0.015 0.000 1.196 24 N HN 0.457 nan 8.380 nan 0.000 0.499 25 L N 2.134 123.329 121.223 -0.046 0.000 2.463 25 L HA 0.167 4.495 4.340 -0.020 0.000 0.219 25 L C 1.839 178.672 176.870 -0.061 0.000 1.088 25 L CA 0.260 55.025 54.840 -0.124 0.000 0.849 25 L CB 0.029 41.854 42.059 -0.391 0.000 1.012 25 L HN 0.502 nan 8.230 nan 0.000 0.468 26 E N 0.583 120.760 120.200 -0.038 0.000 2.077 26 E HA -0.277 4.061 4.350 -0.020 0.000 0.193 26 E C 1.878 178.491 176.600 0.021 0.000 0.989 26 E CA 1.307 57.694 56.400 -0.023 0.000 0.800 26 E CB 0.094 29.780 29.700 -0.023 0.000 0.746 26 E HN 0.432 nan 8.360 nan 0.000 0.452 27 E N 0.732 120.969 120.200 0.063 0.000 2.077 27 E HA -0.220 4.118 4.350 -0.020 0.000 0.193 27 E C 2.138 178.799 176.600 0.102 0.000 0.989 27 E CA 0.678 57.139 56.400 0.101 0.000 0.800 27 E CB -0.008 29.776 29.700 0.140 0.000 0.746 27 E HN 0.069 nan 8.360 nan 0.000 0.452 28 L N 0.521 121.788 121.223 0.074 0.000 2.079 28 L HA -0.143 4.185 4.340 -0.020 0.000 0.210 28 L C 1.861 178.699 176.870 -0.055 0.000 1.081 28 L CA 1.640 56.388 54.840 -0.153 0.000 0.752 28 L CB -0.108 41.808 42.059 -0.239 0.000 0.896 28 L HN 0.236 nan 8.230 nan 0.000 0.433 29 L N -1.206 120.022 121.223 0.007 0.000 2.607 29 L HA 0.329 4.657 4.340 -0.020 0.000 0.228 29 L C 1.326 178.288 176.870 0.154 0.000 1.123 29 L CA 0.412 55.283 54.840 0.052 0.000 0.890 29 L CB -0.449 41.606 42.059 -0.007 0.000 1.103 29 L HN 0.424 nan 8.230 nan 0.000 0.468 30 G N 0.702 109.571 108.800 0.114 0.000 2.176 30 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.252 30 G HA3 -0.268 3.680 3.960 -0.020 0.000 0.252 30 G C 0.607 175.619 174.900 0.188 0.000 1.024 30 G CA 0.243 45.439 45.100 0.160 0.000 0.755 30 G HN 0.343 nan 8.290 nan 0.000 0.507 31 L N -0.260 121.013 121.223 0.082 0.000 2.529 31 L HA 0.121 4.449 4.340 -0.020 0.000 0.223 31 L C 2.352 179.241 176.870 0.033 0.000 1.113 31 L CA 1.040 55.903 54.840 0.039 0.000 0.861 31 L CB -0.268 41.787 42.059 -0.007 0.000 1.012 31 L HN 0.562 nan 8.230 nan 0.000 0.461 32 N N -1.953 116.766 118.700 0.032 0.000 2.521 32 N HA -0.127 4.601 4.740 -0.020 0.000 0.188 32 N C 1.416 176.935 175.510 0.015 0.000 1.146 32 N CA 0.392 53.451 53.050 0.015 0.000 0.893 32 N CB 0.149 38.642 38.487 0.009 0.000 0.975 32 N HN -0.059 nan 8.380 nan 0.000 0.451 33 S N -1.161 114.555 115.700 0.028 0.000 2.572 33 S HA 0.326 4.784 4.470 -0.020 0.000 0.228 33 S C 1.219 175.835 174.600 0.027 0.000 0.963 33 S CA 0.190 58.404 58.200 0.025 0.000 0.939 33 S CB -0.390 62.829 63.200 0.031 0.000 0.804 33 S HN 0.697 nan 8.310 nan 0.000 0.480 34 G N 1.199 110.014 108.800 0.026 0.000 2.176 34 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.253 34 G HA3 -0.227 3.721 3.960 -0.020 0.000 0.253 34 G C -0.204 174.714 174.900 0.029 0.000 0.979 34 G CA 0.070 45.183 45.100 0.021 0.000 0.641 34 G HN 0.564 nan 8.290 nan 0.000 0.530 35 E N 0.654 120.883 120.200 0.048 0.000 2.392 35 E HA 0.463 4.802 4.350 -0.020 0.000 0.264 35 E C -0.116 176.498 176.600 0.023 0.000 1.024 35 E CA 0.606 57.041 56.400 0.057 0.000 0.903 35 E CB 0.633 30.409 29.700 0.127 0.000 0.963 35 E HN 0.084 nan 8.360 nan 0.000 0.432 36 T N 5.239 119.801 114.554 0.013 0.000 3.155 36 T HA 0.250 4.588 4.350 -0.020 0.000 0.384 36 T C -2.329 172.378 174.700 0.012 0.000 1.351 36 T CA -1.414 60.696 62.100 0.016 0.000 1.198 36 T CB 0.576 69.440 68.868 -0.007 0.000 1.106 36 T HN 0.322 nan 8.240 nan 0.000 0.564 37 P HA 0.320 nan 4.420 nan 0.000 0.274 37 P C 0.299 177.672 177.300 0.122 0.000 1.237 37 P CA -0.335 62.739 63.100 -0.044 0.000 0.793 37 P CB 1.282 32.742 31.700 -0.399 0.000 0.977 38 D N -0.381 120.107 120.400 0.146 0.000 2.149 38 D HA 0.003 4.631 4.640 -0.020 0.000 0.201 38 D C 0.463 176.904 176.300 0.235 0.000 0.972 38 D CA 1.346 55.480 54.000 0.223 0.000 0.835 38 D CB 0.280 41.201 40.800 0.201 0.000 0.966 38 D HN 0.107 nan 8.370 nan 0.000 0.476 39 V N 1.057 121.063 119.914 0.155 0.000 2.789 39 V HA 0.435 4.544 4.120 -0.020 0.000 0.311 39 V C -0.342 175.772 176.094 0.033 0.000 1.073 39 V CA -0.743 61.615 62.300 0.096 0.000 0.921 39 V CB 2.874 34.729 31.823 0.053 0.000 1.009 39 V HN -0.095 nan 8.190 nan 0.000 0.426 40 I N 2.864 123.407 120.570 -0.046 0.000 2.534 40 I HA 0.787 4.945 4.170 -0.020 0.000 0.288 40 I C -0.181 175.850 176.117 -0.144 0.000 1.077 40 I CA -0.588 60.664 61.300 -0.080 0.000 1.051 40 I CB 2.075 39.969 38.000 -0.177 0.000 1.234 40 I HN 0.717 nan 8.210 nan 0.000 0.425 41 A N 6.031 128.742 122.820 -0.181 0.000 2.355 41 A HA 0.900 5.208 4.320 -0.020 0.000 0.317 41 A C -1.099 176.446 177.584 -0.066 0.000 1.094 41 A CA -0.561 51.322 52.037 -0.257 0.000 0.764 41 A CB 1.724 20.421 19.000 -0.506 0.000 1.230 41 A HN 0.410 nan 8.150 nan 0.000 0.448 42 V N 1.305 121.170 119.914 -0.081 0.000 2.483 42 V HA 0.719 4.827 4.120 -0.020 0.000 0.297 42 V C 0.164 176.222 176.094 -0.061 0.000 1.027 42 V CA -0.292 61.986 62.300 -0.038 0.000 0.855 42 V CB 1.340 33.113 31.823 -0.083 0.000 0.995 42 V HN 1.301 nan 8.190 nan 0.000 0.424 43 A N 4.765 127.593 122.820 0.014 0.000 2.331 43 A HA 0.953 5.261 4.320 -0.020 0.000 0.320 43 A C -0.550 177.051 177.584 0.029 0.000 1.138 43 A CA -0.601 51.441 52.037 0.008 0.000 0.790 43 A CB 1.751 20.793 19.000 0.070 0.000 1.206 43 A HN 1.386 nan 8.150 nan 0.000 0.470 44 V N 0.163 120.051 119.914 -0.043 0.000 2.864 44 V HA 0.838 4.946 4.120 -0.020 0.000 0.314 44 V C -0.589 175.531 176.094 0.043 0.000 1.073 44 V CA -0.706 61.582 62.300 -0.020 0.000 0.956 44 V CB 1.517 33.251 31.823 -0.148 0.000 1.023 44 V HN 1.034 nan 8.190 nan 0.000 0.435 45 Q N 1.061 120.902 119.800 0.069 0.000 2.372 45 Q HA 0.777 5.105 4.340 -0.020 0.000 0.273 45 Q C -0.371 175.563 176.000 -0.110 0.000 1.078 45 Q CA 0.162 55.982 55.803 0.028 0.000 0.806 45 Q CB 2.262 30.957 28.738 -0.070 0.000 1.332 45 Q HN 1.438 nan 8.270 nan 0.000 0.435 46 G N 1.865 110.411 108.800 -0.424 0.000 2.485 46 G HA2 0.361 4.309 3.960 -0.020 0.000 0.182 46 G HA3 0.361 4.309 3.960 -0.020 0.000 0.182 46 G C -1.888 172.110 174.900 -1.502 0.000 1.172 46 G CA -0.654 43.866 45.100 -0.967 0.000 0.996 46 G HN 0.460 nan 8.290 nan 0.000 0.496 47 F N 0.237 119.625 119.950 -0.938 0.000 2.561 47 F HA 0.573 5.089 4.527 -0.020 0.000 0.313 47 F C 0.864 176.196 175.800 -0.780 0.000 1.126 47 F CA 0.348 57.897 58.000 -0.751 0.000 0.918 47 F CB 2.523 41.114 39.000 -0.682 0.000 1.199 47 F HN 1.470 nan 8.300 nan 0.000 0.444 48 G N 1.538 110.143 108.800 -0.325 0.000 2.176 48 G HA2 -0.337 3.611 3.960 -0.020 0.000 0.252 48 G HA3 -0.337 3.611 3.960 -0.020 0.000 0.252 48 G C 0.615 175.458 174.900 -0.094 0.000 1.024 48 G CA 0.396 45.396 45.100 -0.167 0.000 0.755 48 G HN 0.693 nan 8.290 nan 0.000 0.507 49 F N -0.368 119.555 119.950 -0.045 0.000 2.146 49 F HA -0.081 4.435 4.527 -0.019 0.000 0.298 49 F C 2.923 178.704 175.800 -0.031 0.000 1.096 49 F CA 1.815 59.785 58.000 -0.049 0.000 1.275 49 F CB -0.176 38.781 39.000 -0.073 0.000 1.008 49 F HN 0.351 nan 8.300 nan 0.000 0.480 50 Q N 0.258 120.155 119.800 0.163 0.000 1.965 50 Q HA -0.182 4.146 4.340 -0.020 0.000 0.200 50 Q C 2.458 178.493 176.000 0.058 0.000 0.981 50 Q CA 2.491 58.346 55.803 0.086 0.000 0.834 50 Q CB -0.378 28.395 28.738 0.059 0.000 0.900 50 Q HN 0.461 nan 8.270 nan 0.000 0.426 51 T N -0.832 113.748 114.554 0.043 0.000 2.714 51 T HA -0.265 4.073 4.350 -0.020 0.000 0.268 51 T C 0.839 175.564 174.700 0.042 0.000 1.036 51 T CA 1.342 63.463 62.100 0.034 0.000 1.148 51 T CB -0.506 68.376 68.868 0.024 0.000 0.856 51 T HN 0.460 nan 8.240 nan 0.000 0.462 52 D N 0.781 121.215 120.400 0.057 0.000 2.697 52 D HA -0.160 4.468 4.640 -0.020 0.000 0.235 52 D C 0.975 177.306 176.300 0.051 0.000 1.167 52 D CA 0.499 54.539 54.000 0.066 0.000 0.656 52 D CB -0.929 39.910 40.800 0.065 0.000 1.025 52 D HN 0.467 nan 8.370 nan 0.000 0.419 53 K N -0.338 120.090 120.400 0.046 0.000 2.034 53 K HA -0.151 4.158 4.320 -0.020 0.000 0.214 53 K C -0.541 176.086 176.600 0.045 0.000 1.051 53 K CA 1.783 58.095 56.287 0.042 0.000 0.931 53 K CB -1.088 31.437 32.500 0.042 0.000 0.715 53 K HN 0.449 nan 8.250 nan 0.000 0.446 54 P HA -0.094 nan 4.420 nan 0.000 0.230 54 P C -0.661 176.670 177.300 0.051 0.000 1.158 54 P CA 0.583 63.717 63.100 0.056 0.000 0.769 54 P CB 0.043 31.786 31.700 0.071 0.000 0.807 55 Q N -1.266 118.564 119.800 0.051 0.000 2.470 55 Q HA -0.238 4.091 4.340 -0.020 0.000 0.294 55 Q C 1.041 177.071 176.000 0.050 0.000 1.356 55 Q CA 0.501 56.331 55.803 0.045 0.000 0.805 55 Q CB -1.954 26.805 28.738 0.036 0.000 1.157 55 Q HN 0.220 nan 8.270 nan 0.000 0.431 56 Q N -0.185 119.652 119.800 0.062 0.000 2.212 56 Q HA 0.011 4.339 4.340 -0.020 0.000 0.199 56 Q C 1.934 177.971 176.000 0.062 0.000 0.950 56 Q CA 1.931 57.775 55.803 0.068 0.000 0.863 56 Q CB -0.348 28.441 28.738 0.085 0.000 0.944 56 Q HN 0.484 nan 8.270 nan 0.000 0.465 57 G N 1.413 110.245 108.800 0.053 0.000 2.649 57 G HA2 -0.284 3.664 3.960 -0.020 0.000 0.220 57 G HA3 -0.284 3.664 3.960 -0.020 0.000 0.220 57 G C -0.908 174.016 174.900 0.040 0.000 1.189 57 G CA 1.058 46.179 45.100 0.035 0.000 0.777 57 G HN 0.485 nan 8.290 nan 0.000 0.602 58 P HA 0.013 nan 4.420 nan 0.000 0.218 58 P C 2.054 179.384 177.300 0.051 0.000 1.149 58 P CA 1.844 64.967 63.100 0.039 0.000 0.817 58 P CB -0.205 31.513 31.700 0.031 0.000 0.785 59 A N -0.735 122.119 122.820 0.057 0.000 1.873 59 A HA -0.193 4.115 4.320 -0.020 0.000 0.215 59 A C 2.441 180.087 177.584 0.103 0.000 1.186 59 A CA 1.670 53.746 52.037 0.064 0.000 0.616 59 A CB -1.722 17.313 19.000 0.058 0.000 0.823 59 A HN 0.195 nan 8.150 nan 0.000 0.442 60 C N -1.111 118.273 119.300 0.139 0.000 2.393 60 C HA -0.121 4.327 4.460 -0.020 0.000 0.276 60 C C 2.748 177.924 174.990 0.311 0.000 1.215 60 C CA 1.262 60.443 59.018 0.271 0.000 1.743 60 C CB -1.372 26.461 27.740 0.156 0.000 2.044 60 C HN 0.467 nan 8.230 nan 0.000 0.464 61 V N 0.718 120.725 119.914 0.155 0.000 2.233 61 V HA -0.272 3.836 4.120 -0.020 0.000 0.247 61 V C 2.495 178.669 176.094 0.134 0.000 1.050 61 V CA 2.154 64.529 62.300 0.126 0.000 1.010 61 V CB -0.725 31.135 31.823 0.063 0.000 0.637 61 V HN 0.534 nan 8.190 nan 0.000 0.444 62 K N 0.060 120.514 120.400 0.091 0.000 2.044 62 K HA -0.232 4.076 4.320 -0.020 0.000 0.210 62 K C 1.955 178.584 176.600 0.048 0.000 1.049 62 K CA 2.361 58.683 56.287 0.058 0.000 0.927 62 K CB -0.272 32.250 32.500 0.037 0.000 0.713 62 K HN 0.631 nan 8.250 nan 0.000 0.443 63 N N -0.836 117.890 118.700 0.043 0.000 2.207 63 N HA -0.067 4.661 4.740 -0.020 0.000 0.182 63 N C 1.706 177.147 175.510 -0.115 0.000 1.020 63 N CA 0.784 53.799 53.050 -0.058 0.000 0.858 63 N CB -0.089 38.327 38.487 -0.118 0.000 0.991 63 N HN 0.023 nan 8.380 nan 0.000 0.427 64 F N 1.413 121.348 119.950 -0.026 0.000 2.113 64 F HA -0.127 4.397 4.527 -0.005 0.000 0.297 64 F C 2.714 178.462 175.800 -0.087 0.000 1.103 64 F CA 1.085 59.044 58.000 -0.069 0.000 1.248 64 F CB -0.181 38.814 39.000 -0.008 0.000 0.999 64 F HN -0.046 nan 8.300 nan 0.000 0.475 65 Q N 0.177 120.080 119.800 0.172 0.000 2.084 65 Q HA -0.140 4.189 4.340 -0.020 0.000 0.202 65 Q C 2.287 178.310 176.000 0.039 0.000 0.978 65 Q CA 1.990 57.855 55.803 0.103 0.000 0.844 65 Q CB -0.293 28.506 28.738 0.101 0.000 0.898 65 Q HN 0.273 nan 8.270 nan 0.000 0.426 66 S N 0.356 116.065 115.700 0.016 0.000 2.343 66 S HA -0.182 4.276 4.470 -0.020 0.000 0.219 66 S C 1.743 176.328 174.600 -0.024 0.000 1.033 66 S CA 1.315 59.511 58.200 -0.007 0.000 1.014 66 S CB -0.617 62.572 63.200 -0.019 0.000 0.915 66 S HN 0.392 nan 8.310 nan 0.000 0.435 67 L N 1.519 122.708 121.223 -0.056 0.000 2.017 67 L HA 0.020 4.348 4.340 -0.020 0.000 0.208 67 L C 2.074 178.912 176.870 -0.054 0.000 1.073 67 L CA 1.658 56.454 54.840 -0.073 0.000 0.745 67 L CB -0.527 41.451 42.059 -0.135 0.000 0.894 67 L HN 0.263 nan 8.230 nan 0.000 0.432 68 L N -1.503 119.671 121.223 -0.082 0.000 2.131 68 L HA -0.117 4.211 4.340 -0.020 0.000 0.206 68 L C 2.364 179.289 176.870 0.092 0.000 1.087 68 L CA 1.309 56.111 54.840 -0.064 0.000 0.767 68 L CB -0.888 40.944 42.059 -0.378 0.000 0.917 68 L HN 0.222 nan 8.230 nan 0.000 0.441 69 T N -1.080 113.503 114.554 0.047 0.000 2.720 69 T HA -0.232 4.106 4.350 -0.020 0.000 0.268 69 T C 2.183 176.896 174.700 0.022 0.000 1.037 69 T CA 1.765 63.893 62.100 0.047 0.000 1.144 69 T CB -0.185 68.703 68.868 0.034 0.000 0.864 69 T HN 0.201 nan 8.240 nan 0.000 0.444 70 S N 0.340 116.047 115.700 0.013 0.000 2.392 70 S HA -0.136 4.322 4.470 -0.020 0.000 0.232 70 S C 1.811 176.409 174.600 -0.004 0.000 1.041 70 S CA 1.256 59.455 58.200 -0.001 0.000 1.026 70 S CB -0.159 63.038 63.200 -0.006 0.000 0.845 70 S HN 0.486 nan 8.310 nan 0.000 0.465 71 K N -0.643 119.775 120.400 0.029 0.000 2.374 71 K HA 0.215 4.523 4.320 -0.020 0.000 0.196 71 K C 1.109 177.620 176.600 -0.148 0.000 1.023 71 K CA 0.615 56.902 56.287 0.001 0.000 1.103 71 K CB 0.520 33.109 32.500 0.149 0.000 0.848 71 K HN 0.444 nan 8.250 nan 0.000 0.528 72 G N 1.129 109.853 108.800 -0.126 0.000 2.148 72 G HA2 -0.240 3.708 3.960 -0.020 0.000 0.203 72 G HA3 -0.240 3.708 3.960 -0.020 0.000 0.203 72 G C -0.368 174.342 174.900 -0.318 0.000 0.993 72 G CA -0.420 44.542 45.100 -0.230 0.000 0.661 72 G HN 0.197 nan 8.290 nan 0.000 0.518 73 Y N 0.837 121.094 120.300 -0.072 0.000 2.307 73 Y HA 0.626 5.160 4.550 -0.026 0.000 0.324 73 Y C 1.086 176.981 175.900 -0.009 0.000 1.238 73 Y CA 0.084 58.155 58.100 -0.049 0.000 1.280 73 Y CB 1.545 39.961 38.460 -0.074 0.000 1.248 73 Y HN 0.045 nan 8.280 nan 0.000 0.508 74 T N 2.814 117.471 114.554 0.173 0.000 2.856 74 T HA 0.243 4.581 4.350 -0.020 0.000 0.283 74 T C -0.739 174.045 174.700 0.141 0.000 1.008 74 T CA -1.124 61.039 62.100 0.106 0.000 0.997 74 T CB 0.948 69.816 68.868 -0.000 0.000 0.992 74 T HN 0.413 nan 8.240 nan 0.000 0.454 75 K N 3.655 124.112 120.400 0.096 0.000 2.316 75 K HA 0.287 4.595 4.320 -0.020 0.000 0.289 75 K C 0.784 177.255 176.600 -0.215 0.000 1.070 75 K CA -0.350 55.851 56.287 -0.142 0.000 0.928 75 K CB 0.254 32.640 32.500 -0.190 0.000 1.039 75 K HN 0.537 nan 8.250 nan 0.000 0.480 76 L N 2.677 123.709 121.223 -0.317 0.000 2.072 76 L HA 0.001 4.330 4.340 -0.020 0.000 0.205 76 L C 0.454 177.179 176.870 -0.241 0.000 1.079 76 L CA 0.838 55.498 54.840 -0.300 0.000 0.752 76 L CB -0.133 41.652 42.059 -0.458 0.000 0.906 76 L HN 0.588 nan 8.230 nan 0.000 0.436 77 K N -0.261 119.962 120.400 -0.294 0.000 2.583 77 K HA 0.238 4.547 4.320 -0.020 0.000 0.260 77 K C -1.512 174.910 176.600 -0.296 0.000 0.931 77 K CA -0.365 55.784 56.287 -0.230 0.000 0.849 77 K CB 1.124 33.534 32.500 -0.150 0.000 1.347 77 K HN -0.091 nan 8.250 nan 0.000 0.425 78 N N 2.527 121.081 118.700 -0.242 0.000 2.372 78 N HA 0.498 5.226 4.740 -0.020 0.000 0.285 78 N C -1.449 173.958 175.510 -0.172 0.000 1.008 78 N CA -0.261 52.643 53.050 -0.244 0.000 0.880 78 N CB 1.580 39.922 38.487 -0.241 0.000 1.239 78 N HN 0.565 nan 8.380 nan 0.000 0.484 79 T N 4.097 118.553 114.554 -0.163 0.000 2.881 79 T HA 0.490 4.828 4.350 -0.020 0.000 0.290 79 T C -0.057 174.571 174.700 -0.119 0.000 1.000 79 T CA -0.579 61.451 62.100 -0.116 0.000 0.978 79 T CB 0.964 69.777 68.868 -0.092 0.000 0.997 79 T HN 0.531 nan 8.240 nan 0.000 0.443 80 I N 0.220 120.738 120.570 -0.086 0.000 2.689 80 I HA 0.884 5.042 4.170 -0.020 0.000 0.299 80 I C 0.041 176.163 176.117 0.008 0.000 1.059 80 I CA -0.907 60.357 61.300 -0.060 0.000 1.055 80 I CB 2.528 40.481 38.000 -0.079 0.000 1.243 80 I HN 0.684 nan 8.210 nan 0.000 0.425 81 T N -0.254 114.339 114.554 0.064 0.000 2.676 81 T HA 0.412 4.750 4.350 -0.020 0.000 0.269 81 T C 0.668 175.441 174.700 0.121 0.000 0.952 81 T CA -0.216 61.924 62.100 0.067 0.000 1.040 81 T CB 1.499 70.393 68.868 0.043 0.000 1.352 81 T HN 0.667 nan 8.240 nan 0.000 0.554 82 E N 0.427 120.664 120.200 0.062 0.000 2.204 82 E HA -0.010 4.328 4.350 -0.020 0.000 0.194 82 E C 1.902 178.450 176.600 -0.085 0.000 0.989 82 E CA 2.009 58.418 56.400 0.015 0.000 0.824 82 E CB -0.354 29.345 29.700 -0.001 0.000 0.756 82 E HN 0.843 nan 8.360 nan 0.000 0.477 83 T N -3.727 110.811 114.554 -0.027 0.000 3.003 83 T HA 0.371 4.709 4.350 -0.020 0.000 0.261 83 T C 0.606 175.354 174.700 0.080 0.000 1.003 83 T CA -0.346 61.665 62.100 -0.148 0.000 0.917 83 T CB 0.282 69.064 68.868 -0.143 0.000 1.084 83 T HN -0.115 nan 8.240 nan 0.000 0.522 84 M N 0.808 120.549 119.600 0.235 0.000 2.572 84 M HA 0.674 5.142 4.480 -0.020 0.000 0.299 84 M C -0.765 175.569 176.300 0.056 0.000 1.205 84 M CA -0.888 54.511 55.300 0.164 0.000 0.876 84 M CB 2.820 35.452 32.600 0.053 0.000 1.728 84 M HN 0.225 nan 8.290 nan 0.000 0.458 85 G N 1.729 110.454 108.800 -0.125 0.000 2.719 85 G HA2 0.724 4.672 3.960 -0.020 0.000 0.298 85 G HA3 0.724 4.672 3.960 -0.020 0.000 0.298 85 G C -2.521 172.263 174.900 -0.193 0.000 1.433 85 G CA -0.414 44.527 45.100 -0.265 0.000 1.034 85 G HN 0.564 nan 8.290 nan 0.000 0.517 86 L N 1.568 122.683 121.223 -0.178 0.000 2.406 86 L HA 0.804 5.132 4.340 -0.020 0.000 0.272 86 L C -0.389 176.344 176.870 -0.228 0.000 0.980 86 L CA -0.231 54.512 54.840 -0.162 0.000 0.831 86 L CB 2.338 44.336 42.059 -0.101 0.000 1.253 86 L HN 0.470 nan 8.230 nan 0.000 0.406 87 T N 4.098 118.479 114.554 -0.287 0.000 2.829 87 T HA 0.745 5.083 4.350 -0.020 0.000 0.280 87 T C -0.977 173.441 174.700 -0.470 0.000 0.999 87 T CA -0.492 61.349 62.100 -0.431 0.000 0.983 87 T CB 1.799 70.348 68.868 -0.532 0.000 0.968 87 T HN 0.329 nan 8.240 nan 0.000 0.446 88 V N 3.622 123.191 119.914 -0.575 0.000 2.531 88 V HA 0.502 4.611 4.120 -0.020 0.000 0.301 88 V C -1.400 174.318 176.094 -0.627 0.000 1.034 88 V CA -0.960 61.023 62.300 -0.528 0.000 0.865 88 V CB 1.157 32.744 31.823 -0.393 0.000 0.995 88 V HN 0.840 nan 8.190 nan 0.000 0.424 89 Y N 2.547 122.674 120.300 -0.289 0.000 2.468 89 Y HA 0.736 5.280 4.550 -0.009 0.000 0.342 89 Y C 0.169 175.993 175.900 -0.127 0.000 1.021 89 Y CA -0.534 57.447 58.100 -0.198 0.000 1.079 89 Y CB 2.015 40.343 38.460 -0.220 0.000 1.226 89 Y HN 0.693 nan 8.280 nan 0.000 0.460 90 C N 3.643 123.014 119.300 0.118 0.000 2.698 90 C HA 0.557 5.006 4.460 -0.020 0.000 0.309 90 C C -1.011 174.051 174.990 0.121 0.000 1.186 90 C CA -0.951 58.125 59.018 0.096 0.000 1.474 90 C CB 0.312 27.954 27.740 -0.164 0.000 2.020 90 C HN 0.742 nan 8.230 nan 0.000 0.474 91 L N 4.812 126.039 121.223 0.006 0.000 2.660 91 L HA 0.075 4.403 4.340 -0.020 0.000 0.272 91 L C 1.933 178.657 176.870 -0.242 0.000 1.194 91 L CA 0.913 55.564 54.840 -0.315 0.000 0.945 91 L CB -0.301 41.492 42.059 -0.443 0.000 1.212 91 L HN 0.776 nan 8.230 nan 0.000 0.490 92 E N 3.419 123.489 120.200 -0.216 0.000 2.169 92 E HA -0.286 4.053 4.350 -0.020 0.000 0.202 92 E C 1.679 178.180 176.600 -0.165 0.000 1.016 92 E CA 1.934 58.242 56.400 -0.153 0.000 0.817 92 E CB 0.220 29.842 29.700 -0.129 0.000 0.736 92 E HN 0.713 nan 8.360 nan 0.000 0.462 93 K N -0.476 119.767 120.400 -0.263 0.000 2.442 93 K HA -0.118 4.190 4.320 -0.020 0.000 0.198 93 K C 1.396 177.923 176.600 -0.122 0.000 1.042 93 K CA 1.202 57.364 56.287 -0.208 0.000 0.958 93 K CB -0.108 32.239 32.500 -0.255 0.000 0.766 93 K HN 0.135 nan 8.250 nan 0.000 0.474 94 H N 0.460 119.503 119.070 -0.045 0.000 2.563 94 H HA 0.249 4.793 4.556 -0.020 0.000 0.264 94 H C 0.353 175.533 175.328 -0.247 0.000 0.957 94 H CA -0.022 55.957 56.048 -0.116 0.000 1.173 94 H CB 0.185 29.904 29.762 -0.072 0.000 1.420 94 H HN 0.100 nan 8.280 nan 0.000 0.551 95 L N 1.500 122.693 121.223 -0.051 0.000 2.350 95 L HA 0.199 4.527 4.340 -0.020 0.000 0.275 95 L C -0.009 176.825 176.870 -0.061 0.000 1.099 95 L CA -0.400 54.398 54.840 -0.071 0.000 0.808 95 L CB 1.039 43.056 42.059 -0.069 0.000 1.149 95 L HN 0.013 nan 8.230 nan 0.000 0.442 96 D N 1.693 122.063 120.400 -0.051 0.000 2.476 96 D HA 0.153 4.781 4.640 -0.020 0.000 0.251 96 D C 0.580 176.875 176.300 -0.008 0.000 1.291 96 D CA -0.452 53.534 54.000 -0.023 0.000 0.939 96 D CB 1.446 42.235 40.800 -0.017 0.000 1.221 96 D HN 0.500 nan 8.370 nan 0.000 0.567 97 Q N 2.355 122.150 119.800 -0.008 0.000 2.124 97 Q HA -0.257 4.071 4.340 -0.020 0.000 0.215 97 Q C 1.141 177.147 176.000 0.010 0.000 1.015 97 Q CA 2.448 58.249 55.803 -0.002 0.000 0.890 97 Q CB 0.008 28.744 28.738 -0.003 0.000 0.966 97 Q HN 0.707 nan 8.270 nan 0.000 0.412 98 N N -2.267 116.442 118.700 0.014 0.000 2.268 98 N HA 0.008 4.736 4.740 -0.020 0.000 0.204 98 N C 0.530 176.057 175.510 0.029 0.000 1.124 98 N CA 0.404 53.466 53.050 0.020 0.000 0.838 98 N CB 0.653 39.150 38.487 0.017 0.000 0.994 98 N HN -0.014 nan 8.380 nan 0.000 0.489 99 T N 0.505 115.080 114.554 0.033 0.000 2.985 99 T HA 0.135 4.474 4.350 -0.020 0.000 0.254 99 T C 1.476 176.217 174.700 0.068 0.000 1.021 99 T CA -0.359 61.769 62.100 0.047 0.000 0.957 99 T CB 0.255 69.147 68.868 0.041 0.000 1.047 99 T HN 0.019 nan 8.240 nan 0.000 0.511 100 L N 1.942 123.205 121.223 0.066 0.000 2.027 100 L HA 0.244 4.572 4.340 -0.020 0.000 0.206 100 L C 0.824 177.775 176.870 0.135 0.000 1.074 100 L CA 1.514 56.417 54.840 0.104 0.000 0.745 100 L CB -0.435 41.661 42.059 0.062 0.000 0.898 100 L HN 0.068 nan 8.230 nan 0.000 0.433 101 K N 1.450 121.906 120.400 0.095 0.000 3.689 101 K HA -0.271 4.037 4.320 -0.020 0.000 0.276 101 K C -0.504 176.173 176.600 0.128 0.000 0.932 101 K CA 0.669 57.013 56.287 0.095 0.000 0.758 101 K CB -2.265 30.289 32.500 0.090 0.000 1.500 101 K HN 0.551 nan 8.250 nan 0.000 0.448 102 N N 2.786 121.553 118.700 0.111 0.000 2.411 102 N HA 0.122 4.850 4.740 -0.020 0.000 0.259 102 N C -0.925 174.644 175.510 0.099 0.000 1.103 102 N CA -0.027 53.100 53.050 0.128 0.000 0.954 102 N CB 0.484 39.007 38.487 0.061 0.000 1.085 102 N HN 0.452 nan 8.380 nan 0.000 0.485 103 E N 1.533 121.806 120.200 0.122 0.000 2.293 103 E HA 0.435 4.773 4.350 -0.020 0.000 0.270 103 E C -1.010 175.633 176.600 0.072 0.000 0.879 103 E CA -0.962 55.491 56.400 0.089 0.000 0.756 103 E CB 1.574 31.335 29.700 0.102 0.000 1.208 103 E HN 0.300 nan 8.360 nan 0.000 0.428 104 T N 2.596 117.175 114.554 0.041 0.000 2.879 104 T HA 0.460 4.798 4.350 -0.020 0.000 0.290 104 T C -0.055 174.654 174.700 0.015 0.000 0.993 104 T CA -0.718 61.389 62.100 0.012 0.000 0.975 104 T CB 0.715 69.578 68.868 -0.010 0.000 0.981 104 T HN 0.501 nan 8.240 nan 0.000 0.439 105 I N 1.099 121.674 120.570 0.008 0.000 2.648 105 I HA 0.720 4.878 4.170 -0.020 0.000 0.304 105 I C -1.140 174.966 176.117 -0.019 0.000 1.009 105 I CA -1.273 60.035 61.300 0.013 0.000 1.114 105 I CB 1.502 39.536 38.000 0.056 0.000 1.293 105 I HN 0.561 nan 8.210 nan 0.000 0.449 106 I N 5.205 125.768 120.570 -0.012 0.000 2.404 106 I HA 0.452 4.610 4.170 -0.020 0.000 0.293 106 I C -0.612 175.499 176.117 -0.010 0.000 0.992 106 I CA -0.955 60.334 61.300 -0.019 0.000 1.149 106 I CB 2.073 40.065 38.000 -0.013 0.000 1.315 106 I HN 0.342 nan 8.210 nan 0.000 0.446 107 V N 4.616 124.520 119.914 -0.016 0.000 2.495 107 V HA 0.472 4.580 4.120 -0.020 0.000 0.298 107 V C -0.065 176.028 176.094 -0.002 0.000 1.031 107 V CA -0.369 61.926 62.300 -0.008 0.000 0.871 107 V CB 1.926 33.739 31.823 -0.016 0.000 0.988 107 V HN 0.721 nan 8.190 nan 0.000 0.432 108 T N 3.535 118.091 114.554 0.004 0.000 2.841 108 T HA 0.454 4.792 4.350 -0.020 0.000 0.283 108 T C 0.459 175.166 174.700 0.012 0.000 1.000 108 T CA -0.182 61.923 62.100 0.009 0.000 0.977 108 T CB 2.000 70.873 68.868 0.009 0.000 0.979 108 T HN 0.318 nan 8.240 nan 0.000 0.446 109 V N 1.961 121.885 119.914 0.017 0.000 3.048 109 V HA 0.132 4.240 4.120 -0.020 0.000 0.241 109 V C 0.776 176.881 176.094 0.018 0.000 1.129 109 V CA 0.521 62.832 62.300 0.018 0.000 1.128 109 V CB 0.270 32.108 31.823 0.025 0.000 0.849 109 V HN 0.896 nan 8.190 nan 0.000 0.475 110 D N -0.160 120.252 120.400 0.020 0.000 2.326 110 D HA 0.120 4.748 4.640 -0.020 0.000 0.251 110 D C 0.064 176.374 176.300 0.017 0.000 1.023 110 D CA -0.162 53.849 54.000 0.019 0.000 0.966 110 D CB 1.495 42.309 40.800 0.024 0.000 1.156 110 D HN 0.292 nan 8.370 nan 0.000 0.494 111 D N -0.700 119.710 120.400 0.015 0.000 2.347 111 D HA -0.156 4.472 4.640 -0.020 0.000 0.215 111 D C 1.230 177.539 176.300 0.015 0.000 0.976 111 D CA 0.777 54.786 54.000 0.014 0.000 0.884 111 D CB -0.223 40.584 40.800 0.012 0.000 0.915 111 D HN 0.411 nan 8.370 nan 0.000 0.526 112 Q N 0.100 119.910 119.800 0.017 0.000 2.444 112 Q HA 0.073 4.401 4.340 -0.020 0.000 0.206 112 Q C -0.009 176.003 176.000 0.020 0.000 0.948 112 Q CA 0.119 55.933 55.803 0.019 0.000 0.946 112 Q CB -0.009 28.743 28.738 0.023 0.000 1.027 112 Q HN 0.241 nan 8.270 nan 0.000 0.513 113 K N -0.453 119.958 120.400 0.019 0.000 3.160 113 K HA -0.237 4.071 4.320 -0.020 0.000 0.280 113 K C 0.524 177.136 176.600 0.020 0.000 1.154 113 K CA 0.841 57.139 56.287 0.018 0.000 0.822 113 K CB -0.905 31.605 32.500 0.016 0.000 1.239 113 K HN 0.147 nan 8.250 nan 0.000 0.489 114 K N -0.055 120.359 120.400 0.025 0.000 2.323 114 K HA 0.102 4.410 4.320 -0.020 0.000 0.197 114 K C 0.173 176.787 176.600 0.023 0.000 1.043 114 K CA 0.425 56.727 56.287 0.026 0.000 0.997 114 K CB 0.534 33.059 32.500 0.042 0.000 0.807 114 K HN 0.069 nan 8.250 nan 0.000 0.497 115 S N -0.483 115.234 115.700 0.028 0.000 2.532 115 S HA 0.704 5.162 4.470 -0.020 0.000 0.301 115 S C 0.068 174.687 174.600 0.033 0.000 1.083 115 S CA -0.372 57.849 58.200 0.035 0.000 1.025 115 S CB 2.064 65.288 63.200 0.041 0.000 1.056 115 S HN 0.479 nan 8.310 nan 0.000 0.494 116 G N 0.790 109.615 108.800 0.042 0.000 2.384 116 G HA2 0.479 4.427 3.960 -0.020 0.000 0.113 116 G HA3 0.479 4.427 3.960 -0.020 0.000 0.113 116 G C -0.399 174.523 174.900 0.036 0.000 1.224 116 G CA 0.060 45.180 45.100 0.034 0.000 1.126 116 G HN 1.292 nan 8.290 nan 0.000 0.461 117 G N -1.201 107.598 108.800 -0.001 0.000 2.488 117 G HA2 0.654 4.602 3.960 -0.020 0.000 0.301 117 G HA3 0.654 4.602 3.960 -0.020 0.000 0.301 117 G C -1.869 172.989 174.900 -0.071 0.000 1.339 117 G CA -0.275 44.805 45.100 -0.034 0.000 0.803 117 G HN 1.054 nan 8.290 nan 0.000 0.482 118 I N -0.065 120.438 120.570 -0.113 0.000 2.582 118 I HA 0.569 4.727 4.170 -0.020 0.000 0.292 118 I C -0.709 175.297 176.117 -0.185 0.000 1.066 118 I CA -1.166 60.065 61.300 -0.115 0.000 1.053 118 I CB 2.395 40.345 38.000 -0.084 0.000 1.241 118 I HN 0.233 nan 8.210 nan 0.000 0.421 119 V N 3.724 123.525 119.914 -0.188 0.000 2.588 119 V HA 0.511 4.620 4.120 -0.020 0.000 0.304 119 V C -0.273 175.724 176.094 -0.161 0.000 1.042 119 V CA -0.422 61.716 62.300 -0.270 0.000 0.877 119 V CB 2.017 33.534 31.823 -0.510 0.000 0.996 119 V HN 0.750 nan 8.190 nan 0.000 0.425 120 T N 3.240 117.756 114.554 -0.063 0.000 2.812 120 T HA 0.622 4.960 4.350 -0.020 0.000 0.282 120 T C -0.345 174.443 174.700 0.147 0.000 0.990 120 T CA -0.365 61.767 62.100 0.054 0.000 0.960 120 T CB 1.528 70.453 68.868 0.096 0.000 0.948 120 T HN 0.670 nan 8.240 nan 0.000 0.438 121 S N 2.496 118.290 115.700 0.158 0.000 2.548 121 S HA 0.921 5.379 4.470 -0.020 0.000 0.286 121 S C -1.192 173.594 174.600 0.311 0.000 1.098 121 S CA -0.841 57.452 58.200 0.155 0.000 0.930 121 S CB 1.069 64.317 63.200 0.080 0.000 1.070 121 S HN 0.704 nan 8.310 nan 0.000 0.480 122 F N -1.459 118.611 119.950 0.199 0.000 2.741 122 F HA 0.758 5.273 4.527 -0.020 0.000 0.311 122 F C -0.992 174.945 175.800 0.228 0.000 1.149 122 F CA -0.813 57.284 58.000 0.163 0.000 0.930 122 F CB 1.027 40.090 39.000 0.106 0.000 1.312 122 F HN 0.344 nan 8.300 nan 0.000 0.450 123 T N 3.085 117.863 114.554 0.373 0.000 2.807 123 T HA 0.764 5.102 4.350 -0.020 0.000 0.279 123 T C -0.693 174.188 174.700 0.302 0.000 0.993 123 T CA -0.518 61.748 62.100 0.277 0.000 0.970 123 T CB 1.280 70.253 68.868 0.175 0.000 0.950 123 T HN 0.777 nan 8.240 nan 0.000 0.441 124 I N -0.378 120.368 120.570 0.294 0.000 2.686 124 I HA 0.519 4.677 4.170 -0.020 0.000 0.295 124 I C -0.647 175.547 176.117 0.128 0.000 1.114 124 I CA -1.506 59.832 61.300 0.064 0.000 1.038 124 I CB 1.486 39.468 38.000 -0.029 0.000 1.238 124 I HN 0.753 nan 8.210 nan 0.000 0.420 125 Y N 3.185 123.586 120.300 0.168 0.000 3.491 125 Y HA -0.317 4.221 4.550 -0.021 0.000 0.215 125 Y C 1.134 177.112 175.900 0.130 0.000 1.219 125 Y CA 1.022 59.202 58.100 0.134 0.000 1.485 125 Y CB -1.729 36.806 38.460 0.124 0.000 1.450 125 Y HN 1.036 nan 8.280 nan 0.000 0.603 126 N N -1.227 117.595 118.700 0.204 0.000 2.741 126 N HA -0.197 4.531 4.740 -0.020 0.000 0.251 126 N C -1.151 174.445 175.510 0.143 0.000 1.112 126 N CA 1.587 54.726 53.050 0.149 0.000 0.750 126 N CB -0.198 38.362 38.487 0.122 0.000 1.119 126 N HN 0.289 nan 8.380 nan 0.000 0.561 127 K N 0.523 121.049 120.400 0.209 0.000 2.292 127 K HA 0.439 4.747 4.320 -0.020 0.000 0.257 127 K C -0.063 176.639 176.600 0.170 0.000 0.940 127 K CA -0.601 55.786 56.287 0.167 0.000 0.811 127 K CB 1.485 34.171 32.500 0.309 0.000 1.120 127 K HN 0.240 nan 8.250 nan 0.000 0.428 128 R N 2.107 122.615 120.500 0.013 0.000 2.254 128 R HA 0.391 4.719 4.340 -0.020 0.000 0.318 128 R C -0.942 175.281 176.300 -0.129 0.000 1.031 128 R CA -0.193 55.910 56.100 0.004 0.000 0.905 128 R CB 0.251 30.543 30.300 -0.013 0.000 1.050 128 R HN 0.371 nan 8.270 nan 0.000 0.456 129 F N 1.693 121.500 119.950 -0.238 0.000 2.421 129 F HA 0.433 4.949 4.527 -0.018 0.000 0.337 129 F C 0.151 175.752 175.800 -0.332 0.000 1.105 129 F CA -0.157 57.657 58.000 -0.310 0.000 1.049 129 F CB 2.237 40.866 39.000 -0.617 0.000 1.139 129 F HN 0.401 nan 8.300 nan 0.000 0.479 130 S N 3.108 118.726 115.700 -0.136 0.000 2.521 130 S HA 0.688 5.146 4.470 -0.020 0.000 0.295 130 S C -1.376 173.083 174.600 -0.236 0.000 1.098 130 S CA -0.604 57.514 58.200 -0.136 0.000 0.999 130 S CB 1.072 64.164 63.200 -0.180 0.000 1.034 130 S HN 0.336 nan 8.310 nan 0.000 0.483 131 F N 1.300 121.284 119.950 0.056 0.000 2.507 131 F HA 0.482 4.998 4.527 -0.018 0.000 0.328 131 F C 0.509 176.249 175.800 -0.099 0.000 1.136 131 F CA -0.399 57.664 58.000 0.105 0.000 0.930 131 F CB 2.179 41.263 39.000 0.141 0.000 1.166 131 F HN 0.343 nan 8.300 nan 0.000 0.436 132 T N 1.608 116.116 114.554 -0.076 0.000 2.856 132 T HA 0.578 4.916 4.350 -0.020 0.000 0.283 132 T C -0.523 173.974 174.700 -0.337 0.000 1.008 132 T CA -0.596 61.243 62.100 -0.435 0.000 0.997 132 T CB 1.994 70.200 68.868 -1.103 0.000 0.992 132 T HN 0.580 nan 8.240 nan 0.000 0.454 133 T N 1.190 115.588 114.554 -0.259 0.000 2.906 133 T HA 0.800 5.138 4.350 -0.020 0.000 0.295 133 T C -1.212 173.477 174.700 -0.019 0.000 1.075 133 T CA -0.491 61.578 62.100 -0.052 0.000 1.005 133 T CB 1.221 70.109 68.868 0.033 0.000 1.136 133 T HN 0.821 nan 8.240 nan 0.000 0.498 134 S N 2.527 118.340 115.700 0.188 0.000 2.596 134 S HA 0.838 5.296 4.470 -0.020 0.000 0.270 134 S C -1.549 173.168 174.600 0.195 0.000 1.155 134 S CA -1.048 57.284 58.200 0.219 0.000 0.827 134 S CB 2.132 65.596 63.200 0.440 0.000 1.130 134 S HN 0.785 nan 8.310 nan 0.000 0.467 135 R N 0.617 121.204 120.500 0.145 0.000 2.535 135 R HA 0.640 4.968 4.340 -0.020 0.000 0.274 135 R C -2.221 174.136 176.300 0.094 0.000 1.090 135 R CA -0.450 55.709 56.100 0.099 0.000 0.930 135 R CB 1.947 32.271 30.300 0.040 0.000 1.223 135 R HN 0.885 nan 8.270 nan 0.000 0.441 136 M N 1.818 121.474 119.600 0.094 0.000 2.501 136 M HA 0.400 4.868 4.480 -0.020 0.000 0.293 136 M C -0.986 175.353 176.300 0.065 0.000 1.192 136 M CA -0.285 55.064 55.300 0.081 0.000 0.886 136 M CB 2.221 34.882 32.600 0.101 0.000 1.710 136 M HN 0.606 nan 8.290 nan 0.000 0.457 137 S N 1.208 116.941 115.700 0.055 0.000 2.651 137 S HA 0.473 4.931 4.470 -0.020 0.000 0.291 137 S C 0.177 174.800 174.600 0.038 0.000 1.141 137 S CA -0.606 57.628 58.200 0.057 0.000 1.027 137 S CB 0.986 64.227 63.200 0.067 0.000 1.043 137 S HN 0.723 nan 8.310 nan 0.000 0.530 138 D N 1.115 121.538 120.400 0.038 0.000 2.190 138 D HA -0.125 4.503 4.640 -0.020 0.000 0.200 138 D C 1.494 177.798 176.300 0.006 0.000 0.992 138 D CA 1.632 55.641 54.000 0.015 0.000 0.854 138 D CB -0.094 40.723 40.800 0.028 0.000 0.936 138 D HN 0.809 nan 8.370 nan 0.000 0.462 139 E N 0.281 120.493 120.200 0.020 0.000 2.442 139 E HA -0.017 4.321 4.350 -0.020 0.000 0.195 139 E C 0.092 176.699 176.600 0.012 0.000 1.030 139 E CA -0.053 56.356 56.400 0.016 0.000 0.869 139 E CB 0.240 29.954 29.700 0.024 0.000 0.857 139 E HN 0.263 nan 8.360 nan 0.000 0.505 140 D N 1.338 121.747 120.400 0.014 0.000 2.423 140 D HA 0.020 4.648 4.640 -0.020 0.000 0.238 140 D C -0.195 176.110 176.300 0.008 0.000 1.142 140 D CA 0.197 54.207 54.000 0.016 0.000 0.884 140 D CB 1.432 42.246 40.800 0.023 0.000 1.199 140 D HN -0.210 nan 8.370 nan 0.000 0.438 141 V N 2.347 122.267 119.914 0.011 0.000 2.530 141 V HA 0.305 4.413 4.120 -0.020 0.000 0.282 141 V C 0.847 176.950 176.094 0.014 0.000 1.048 141 V CA 0.033 62.339 62.300 0.010 0.000 0.997 141 V CB 1.183 33.012 31.823 0.011 0.000 0.987 141 V HN 0.744 nan 8.190 nan 0.000 0.477 142 T N 0.287 114.850 114.554 0.015 0.000 2.864 142 T HA 0.329 4.667 4.350 -0.020 0.000 0.289 142 T C 1.093 175.809 174.700 0.027 0.000 1.082 142 T CA 0.051 62.165 62.100 0.024 0.000 1.009 142 T CB 1.626 70.512 68.868 0.029 0.000 1.234 142 T HN 0.610 nan 8.240 nan 0.000 0.526 143 S N -0.197 115.523 115.700 0.034 0.000 2.447 143 S HA -0.106 4.352 4.470 -0.020 0.000 0.233 143 S C 1.749 176.378 174.600 0.049 0.000 1.006 143 S CA 1.425 59.647 58.200 0.037 0.000 0.957 143 S CB -1.286 61.936 63.200 0.036 0.000 0.773 143 S HN 1.073 nan 8.310 nan 0.000 0.507 144 T N -1.736 112.854 114.554 0.059 0.000 3.022 144 T HA 0.262 4.600 4.350 -0.020 0.000 0.250 144 T C 0.709 175.435 174.700 0.043 0.000 1.060 144 T CA 0.259 62.399 62.100 0.067 0.000 1.013 144 T CB -0.848 68.082 68.868 0.103 0.000 0.982 144 T HN 0.568 nan 8.240 nan 0.000 0.508 145 N N 1.687 120.404 118.700 0.027 0.000 2.725 145 N HA -0.195 4.533 4.740 -0.020 0.000 0.249 145 N C -0.308 175.195 175.510 -0.010 0.000 1.103 145 N CA 0.815 53.870 53.050 0.009 0.000 0.707 145 N CB -1.049 37.444 38.487 0.012 0.000 1.043 145 N HN 0.844 nan 8.380 nan 0.000 0.553 146 T N -2.913 111.627 114.554 -0.024 0.000 2.910 146 T HA 0.441 4.779 4.350 -0.020 0.000 0.287 146 T C 0.989 175.577 174.700 -0.187 0.000 1.050 146 T CA -0.382 61.640 62.100 -0.130 0.000 1.011 146 T CB 1.666 70.478 68.868 -0.093 0.000 1.195 146 T HN 0.257 nan 8.240 nan 0.000 0.540 147 K N -0.628 119.527 120.400 -0.408 0.000 2.444 147 K HA 0.143 4.451 4.320 -0.020 0.000 0.193 147 K C -0.442 176.046 176.600 -0.187 0.000 1.024 147 K CA -0.334 55.790 56.287 -0.272 0.000 1.077 147 K CB -0.343 31.999 32.500 -0.264 0.000 0.833 147 K HN 0.642 nan 8.250 nan 0.000 0.517 148 Y N 1.278 121.637 120.300 0.099 0.000 2.397 148 Y HA 0.194 4.732 4.550 -0.020 0.000 0.335 148 Y C 0.998 176.997 175.900 0.165 0.000 1.213 148 Y CA -0.987 57.201 58.100 0.146 0.000 1.391 148 Y CB 0.796 39.363 38.460 0.179 0.000 1.293 148 Y HN 0.048 nan 8.280 nan 0.000 0.557 149 A N 3.888 126.942 122.820 0.389 0.000 3.074 149 A HA 0.152 4.460 4.320 -0.020 0.000 0.251 149 A C -1.080 176.724 177.584 0.366 0.000 1.695 149 A CA 0.037 52.268 52.037 0.324 0.000 1.343 149 A CB -1.305 17.883 19.000 0.313 0.000 1.078 149 A HN 0.672 nan 8.150 nan 0.000 0.644 150 Y N 0.310 120.640 120.300 0.050 0.000 2.462 150 Y HA 0.587 5.125 4.550 -0.020 0.000 0.346 150 Y C -0.960 174.925 175.900 -0.025 0.000 0.976 150 Y CA -1.143 56.827 58.100 -0.217 0.000 1.044 150 Y CB 1.588 39.501 38.460 -0.912 0.000 1.230 150 Y HN 0.424 nan 8.280 nan 0.000 0.455 151 D N 2.906 122.898 120.400 -0.680 0.000 2.977 151 D HA 0.086 4.714 4.640 -0.020 0.000 0.220 151 D C 0.384 176.328 176.300 -0.593 0.000 1.267 151 D CA 0.081 53.837 54.000 -0.406 0.000 0.884 151 D CB 2.300 43.025 40.800 -0.125 0.000 1.667 151 D HN 0.766 nan 8.370 nan 0.000 0.536 152 T N 1.280 115.652 114.554 -0.304 0.000 2.849 152 T HA -0.138 4.200 4.350 -0.020 0.000 0.270 152 T C 1.593 176.258 174.700 -0.059 0.000 1.066 152 T CA 0.832 62.854 62.100 -0.130 0.000 1.130 152 T CB -0.073 68.824 68.868 0.047 0.000 0.864 152 T HN 0.392 nan 8.240 nan 0.000 0.481 153 R N 0.541 121.007 120.500 -0.058 0.000 2.241 153 R HA 0.206 4.534 4.340 -0.020 0.000 0.224 153 R C 1.939 178.264 176.300 0.042 0.000 1.101 153 R CA 0.720 56.817 56.100 -0.005 0.000 0.995 153 R CB -0.407 29.888 30.300 -0.008 0.000 0.870 153 R HN 0.433 nan 8.270 nan 0.000 0.463 154 L N -0.238 120.954 121.223 -0.051 0.000 2.585 154 L HA 0.099 4.428 4.340 -0.020 0.000 0.226 154 L C 0.320 177.140 176.870 -0.083 0.000 1.113 154 L CA -0.018 54.730 54.840 -0.152 0.000 0.876 154 L CB 0.200 42.051 42.059 -0.347 0.000 1.072 154 L HN -0.006 nan 8.230 nan 0.000 0.468 155 D N -0.674 119.821 120.400 0.158 0.000 2.443 155 D HA 0.051 4.679 4.640 -0.020 0.000 0.221 155 D C 0.248 176.820 176.300 0.454 0.000 1.097 155 D CA -0.445 53.818 54.000 0.439 0.000 0.865 155 D CB 0.748 41.867 40.800 0.532 0.000 1.034 155 D HN -0.034 nan 8.370 nan 0.000 0.511 156 Y N 1.294 121.695 120.300 0.168 0.000 2.502 156 Y HA -0.026 4.513 4.550 -0.019 0.000 0.295 156 Y C 2.326 178.246 175.900 0.034 0.000 1.193 156 Y CA 0.144 58.285 58.100 0.068 0.000 1.295 156 Y CB -0.353 38.119 38.460 0.020 0.000 1.059 156 Y HN 0.372 nan 8.280 nan 0.000 0.514 157 S N -1.280 114.542 115.700 0.203 0.000 2.528 157 S HA 0.007 4.465 4.470 -0.020 0.000 0.219 157 S C 1.217 175.841 174.600 0.039 0.000 0.985 157 S CA 0.139 58.358 58.200 0.032 0.000 0.914 157 S CB -0.087 63.061 63.200 -0.086 0.000 0.776 157 S HN 0.287 nan 8.310 nan 0.000 0.526 158 K N 1.090 121.546 120.400 0.093 0.000 2.570 158 K HA 0.303 4.612 4.320 -0.020 0.000 0.210 158 K C -0.366 176.224 176.600 -0.017 0.000 1.048 158 K CA -0.054 56.266 56.287 0.055 0.000 1.167 158 K CB 0.379 32.948 32.500 0.115 0.000 0.892 158 K HN 0.346 nan 8.250 nan 0.000 0.480 159 K N 0.285 120.646 120.400 -0.065 0.000 2.185 159 K HA 0.168 4.476 4.320 -0.020 0.000 0.240 159 K C 0.277 176.824 176.600 -0.088 0.000 0.983 159 K CA -0.791 55.425 56.287 -0.120 0.000 0.873 159 K CB 1.232 33.599 32.500 -0.222 0.000 1.118 159 K HN -0.141 nan 8.250 nan 0.000 0.441 160 D N 0.605 120.954 120.400 -0.086 0.000 2.144 160 D HA -0.121 4.507 4.640 -0.020 0.000 0.200 160 D C -0.139 176.120 176.300 -0.070 0.000 0.978 160 D CA 1.541 55.501 54.000 -0.067 0.000 0.833 160 D CB 0.140 40.905 40.800 -0.059 0.000 0.961 160 D HN 0.396 nan 8.370 nan 0.000 0.470 161 D N 0.863 121.214 120.400 -0.081 0.000 2.479 161 D HA 0.181 4.810 4.640 -0.020 0.000 0.247 161 D C -2.386 173.862 176.300 -0.086 0.000 1.119 161 D CA -1.979 51.974 54.000 -0.077 0.000 0.922 161 D CB 1.125 41.886 40.800 -0.064 0.000 1.014 161 D HN -0.008 nan 8.370 nan 0.000 0.510 162 P HA 0.193 nan 4.420 nan 0.000 0.276 162 P C -0.174 177.061 177.300 -0.107 0.000 1.244 162 P CA -0.510 62.535 63.100 -0.091 0.000 0.801 162 P CB 1.055 32.690 31.700 -0.107 0.000 1.006 163 S N 0.666 116.315 115.700 -0.085 0.000 2.584 163 S HA 0.026 4.485 4.470 -0.020 0.000 0.270 163 S C 1.208 175.632 174.600 -0.293 0.000 1.346 163 S CA -0.395 57.724 58.200 -0.135 0.000 1.018 163 S CB 0.102 63.257 63.200 -0.075 0.000 0.899 163 S HN 0.460 nan 8.310 nan 0.000 0.542 164 D N 0.227 120.378 120.400 -0.416 0.000 2.149 164 D HA 0.007 4.635 4.640 -0.020 0.000 0.201 164 D C -0.292 175.360 176.300 -1.080 0.000 0.972 164 D CA 1.359 54.896 54.000 -0.772 0.000 0.835 164 D CB 0.102 40.335 40.800 -0.946 0.000 0.966 164 D HN 0.404 nan 8.370 nan 0.000 0.476 165 F N 0.307 119.939 119.950 -0.530 0.000 2.536 165 F HA 0.407 4.923 4.527 -0.017 0.000 0.322 165 F C -0.618 174.821 175.800 -0.603 0.000 1.144 165 F CA -1.007 56.622 58.000 -0.618 0.000 0.924 165 F CB 1.642 40.188 39.000 -0.755 0.000 1.181 165 F HN -0.357 nan 8.300 nan 0.000 0.438 166 L N 3.984 124.842 121.223 -0.607 0.000 2.386 166 L HA 0.666 4.994 4.340 -0.020 0.000 0.271 166 L C -1.180 175.299 176.870 -0.651 0.000 0.993 166 L CA -0.430 54.138 54.840 -0.453 0.000 0.819 166 L CB 1.740 43.642 42.059 -0.262 0.000 1.294 166 L HN 0.389 nan 8.230 nan 0.000 0.414 167 F N 1.340 121.313 119.950 0.038 0.000 2.565 167 F HA 0.545 5.062 4.527 -0.016 0.000 0.313 167 F C -0.900 175.107 175.800 0.345 0.000 1.091 167 F CA -0.562 57.559 58.000 0.201 0.000 0.915 167 F CB 2.270 41.268 39.000 -0.002 0.000 1.208 167 F HN 0.376 nan 8.300 nan 0.000 0.453 168 W N 6.704 128.213 121.300 0.349 0.000 2.587 168 W HA 0.682 5.329 4.660 -0.021 0.000 0.324 168 W C -1.698 174.924 176.519 0.172 0.000 1.008 168 W CA -1.665 55.744 57.345 0.106 0.000 1.265 168 W CB 1.504 30.784 29.460 -0.301 0.000 1.328 168 W HN 0.532 nan 8.180 nan 0.000 0.432 169 I N 4.105 124.990 120.570 0.525 0.000 2.608 169 I HA 1.010 5.168 4.170 -0.020 0.000 0.295 169 I C 0.223 176.552 176.117 0.353 0.000 1.049 169 I CA -0.818 60.733 61.300 0.417 0.000 1.063 169 I CB 1.988 40.209 38.000 0.368 0.000 1.248 169 I HN 0.541 nan 8.210 nan 0.000 0.424 170 G N 3.319 112.298 108.800 0.298 0.000 2.359 170 G HA2 0.008 3.956 3.960 -0.020 0.000 0.303 170 G HA3 0.008 3.956 3.960 -0.020 0.000 0.303 170 G C -1.998 173.020 174.900 0.196 0.000 1.293 170 G CA -0.800 44.439 45.100 0.231 0.000 0.964 170 G HN 0.880 nan 8.290 nan 0.000 0.531 171 D N 0.570 121.054 120.400 0.139 0.000 2.359 171 D HA 0.322 4.950 4.640 -0.020 0.000 0.250 171 D C 1.727 178.103 176.300 0.128 0.000 1.264 171 D CA -0.345 53.718 54.000 0.104 0.000 0.911 171 D CB 0.505 41.310 40.800 0.009 0.000 1.056 171 D HN 0.366 nan 8.370 nan 0.000 0.499 172 L N 3.308 124.600 121.223 0.116 0.000 2.610 172 L HA 0.013 4.341 4.340 -0.020 0.000 0.232 172 L C 1.017 178.007 176.870 0.199 0.000 1.149 172 L CA -0.086 54.831 54.840 0.127 0.000 0.872 172 L CB -0.560 41.451 42.059 -0.080 0.000 0.992 172 L HN 0.470 nan 8.230 nan 0.000 0.447 173 N N -0.374 118.427 118.700 0.167 0.000 2.776 173 N HA -0.163 4.565 4.740 -0.020 0.000 0.250 173 N C -0.536 175.144 175.510 0.282 0.000 1.112 173 N CA 0.380 53.539 53.050 0.182 0.000 0.733 173 N CB -1.262 37.322 38.487 0.163 0.000 1.097 173 N HN 0.044 nan 8.380 nan 0.000 0.558 174 V N 1.215 121.275 119.914 0.243 0.000 2.509 174 V HA 0.556 4.664 4.120 -0.020 0.000 0.284 174 V C 0.800 177.020 176.094 0.210 0.000 1.047 174 V CA -0.213 62.226 62.300 0.233 0.000 0.952 174 V CB 1.630 33.472 31.823 0.031 0.000 0.988 174 V HN 0.121 nan 8.190 nan 0.000 0.469 175 R N 2.626 123.264 120.500 0.230 0.000 2.905 175 R HA 0.631 4.959 4.340 -0.020 0.000 0.260 175 R C -1.352 175.077 176.300 0.215 0.000 1.086 175 R CA -0.889 55.336 56.100 0.208 0.000 0.978 175 R CB 1.919 32.326 30.300 0.179 0.000 1.215 175 R HN 0.389 nan 8.270 nan 0.000 0.480 176 V N 1.511 121.541 119.914 0.194 0.000 2.406 176 V HA 0.144 4.252 4.120 -0.020 0.000 0.272 176 V C 0.529 176.713 176.094 0.150 0.000 1.043 176 V CA -0.196 62.224 62.300 0.200 0.000 0.915 176 V CB 1.051 32.960 31.823 0.144 0.000 0.988 176 V HN 0.632 nan 8.190 nan 0.000 0.466 177 E N 3.625 123.941 120.200 0.194 0.000 2.127 177 E HA 0.402 4.740 4.350 -0.020 0.000 0.262 177 E C -0.121 176.521 176.600 0.071 0.000 1.144 177 E CA 0.005 56.492 56.400 0.145 0.000 1.144 177 E CB 0.463 30.273 29.700 0.184 0.000 1.297 177 E HN 0.792 nan 8.360 nan 0.000 0.469 178 T N 1.424 115.944 114.554 -0.056 0.000 2.711 178 T HA 0.235 4.573 4.350 -0.020 0.000 0.302 178 T C -1.254 173.368 174.700 -0.129 0.000 1.373 178 T CA -0.896 61.081 62.100 -0.205 0.000 1.000 178 T CB 0.732 69.231 68.868 -0.616 0.000 1.483 178 T HN 0.540 nan 8.240 nan 0.000 0.499 179 N N 0.926 119.550 118.700 -0.128 0.000 2.467 179 N HA 0.527 5.255 4.740 -0.020 0.000 0.262 179 N C 1.285 176.741 175.510 -0.090 0.000 1.234 179 N CA 0.121 53.121 53.050 -0.083 0.000 0.952 179 N CB 0.807 39.252 38.487 -0.069 0.000 1.158 179 N HN 0.657 nan 8.380 nan 0.000 0.463 180 A N 0.973 123.741 122.820 -0.087 0.000 1.972 180 A HA -0.158 4.150 4.320 -0.020 0.000 0.219 180 A C 1.910 179.426 177.584 -0.113 0.000 1.169 180 A CA 1.838 53.806 52.037 -0.117 0.000 0.635 180 A CB -1.389 17.545 19.000 -0.110 0.000 0.810 180 A HN 0.832 nan 8.150 nan 0.000 0.446 181 T N -1.395 113.118 114.554 -0.068 0.000 2.737 181 T HA -0.140 4.198 4.350 -0.020 0.000 0.265 181 T C 1.925 176.612 174.700 -0.023 0.000 1.038 181 T CA 1.730 63.803 62.100 -0.045 0.000 1.144 181 T CB -0.474 68.382 68.868 -0.020 0.000 0.866 181 T HN 0.734 nan 8.240 nan 0.000 0.434 182 H N 1.691 120.686 119.070 -0.126 0.000 2.353 182 H HA 0.117 4.662 4.556 -0.019 0.000 0.300 182 H C 2.240 177.481 175.328 -0.144 0.000 1.090 182 H CA 1.521 57.490 56.048 -0.133 0.000 1.327 182 H CB -0.624 29.031 29.762 -0.178 0.000 1.383 182 H HN 0.315 nan 8.280 nan 0.000 0.508 183 A N 0.394 123.075 122.820 -0.231 0.000 1.902 183 A HA -0.158 4.150 4.320 -0.020 0.000 0.217 183 A C 2.284 179.685 177.584 -0.304 0.000 1.181 183 A CA 1.905 53.763 52.037 -0.300 0.000 0.623 183 A CB -0.463 18.379 19.000 -0.263 0.000 0.818 183 A HN 0.390 nan 8.150 nan 0.000 0.443 184 K N 0.271 120.513 120.400 -0.264 0.000 2.097 184 K HA -0.076 4.232 4.320 -0.020 0.000 0.205 184 K C 2.253 178.755 176.600 -0.163 0.000 1.050 184 K CA 1.756 57.898 56.287 -0.243 0.000 0.938 184 K CB -0.589 31.797 32.500 -0.190 0.000 0.718 184 K HN 0.340 nan 8.250 nan 0.000 0.442 185 S N -0.063 115.553 115.700 -0.140 0.000 2.370 185 S HA -0.088 4.371 4.470 -0.020 0.000 0.226 185 S C 1.819 176.350 174.600 -0.115 0.000 1.033 185 S CA 1.382 59.524 58.200 -0.097 0.000 1.011 185 S CB -0.304 62.864 63.200 -0.053 0.000 0.852 185 S HN 0.384 nan 8.310 nan 0.000 0.457 186 L N 0.901 122.004 121.223 -0.199 0.000 2.093 186 L HA -0.046 4.282 4.340 -0.020 0.000 0.208 186 L C 2.486 179.310 176.870 -0.076 0.000 1.085 186 L CA 0.862 55.617 54.840 -0.142 0.000 0.755 186 L CB -0.622 41.324 42.059 -0.188 0.000 0.904 186 L HN 0.237 nan 8.230 nan 0.000 0.435 187 V N -0.190 119.654 119.914 -0.116 0.000 2.343 187 V HA -0.284 3.824 4.120 -0.020 0.000 0.247 187 V C 2.043 178.131 176.094 -0.011 0.000 1.051 187 V CA 1.901 64.156 62.300 -0.076 0.000 1.036 187 V CB -0.492 31.216 31.823 -0.191 0.000 0.654 187 V HN 0.421 nan 8.190 nan 0.000 0.451 188 D N -0.293 120.093 120.400 -0.024 0.000 2.219 188 D HA -0.143 4.486 4.640 -0.020 0.000 0.205 188 D C 2.212 178.522 176.300 0.016 0.000 0.970 188 D CA 0.999 55.005 54.000 0.009 0.000 0.851 188 D CB -0.174 40.626 40.800 -0.001 0.000 0.943 188 D HN 0.544 nan 8.370 nan 0.000 0.488 189 Q N -0.102 119.702 119.800 0.006 0.000 2.403 189 Q HA 0.039 4.367 4.340 -0.020 0.000 0.203 189 Q C 0.046 176.063 176.000 0.028 0.000 0.932 189 Q CA -0.099 55.714 55.803 0.016 0.000 0.945 189 Q CB 0.119 28.864 28.738 0.011 0.000 1.045 189 Q HN 0.079 nan 8.270 nan 0.000 0.511 190 N N 1.359 120.081 118.700 0.037 0.000 2.735 190 N HA -0.183 4.545 4.740 -0.020 0.000 0.248 190 N C -1.094 174.450 175.510 0.055 0.000 1.083 190 N CA 0.339 53.424 53.050 0.057 0.000 0.703 190 N CB -1.152 37.371 38.487 0.060 0.000 1.005 190 N HN 0.169 nan 8.380 nan 0.000 0.550 191 N N 1.039 119.767 118.700 0.046 0.000 3.083 191 N HA 0.151 4.880 4.740 -0.020 0.000 0.260 191 N C 1.150 176.707 175.510 0.079 0.000 1.163 191 N CA -0.445 52.635 53.050 0.049 0.000 1.060 191 N CB -0.039 38.470 38.487 0.037 0.000 1.345 191 N HN 0.237 nan 8.380 nan 0.000 0.515 192 I N 0.851 121.476 120.570 0.092 0.000 2.202 192 I HA -0.179 3.979 4.170 -0.020 0.000 0.242 192 I C 1.258 177.418 176.117 0.071 0.000 1.091 192 I CA 0.989 62.373 61.300 0.140 0.000 1.368 192 I CB -0.610 37.451 38.000 0.101 0.000 1.058 192 I HN 0.357 nan 8.210 nan 0.000 0.410 193 D N 0.953 121.357 120.400 0.007 0.000 2.178 193 D HA -0.116 4.512 4.640 -0.020 0.000 0.201 193 D C 2.277 178.575 176.300 -0.003 0.000 0.980 193 D CA 1.433 55.414 54.000 -0.031 0.000 0.842 193 D CB -0.468 40.310 40.800 -0.036 0.000 0.948 193 D HN 0.375 nan 8.370 nan 0.000 0.472 194 G N 0.825 109.648 108.800 0.038 0.000 2.418 194 G HA2 -0.221 3.727 3.960 -0.020 0.000 0.217 194 G HA3 -0.221 3.727 3.960 -0.020 0.000 0.217 194 G C 1.565 176.555 174.900 0.149 0.000 1.158 194 G CA 0.395 45.535 45.100 0.066 0.000 0.771 194 G HN 0.233 nan 8.290 nan 0.000 0.545 195 L N -0.215 121.133 121.223 0.208 0.000 2.179 195 L HA 0.264 4.592 4.340 -0.020 0.000 0.208 195 L C 2.558 179.666 176.870 0.397 0.000 1.096 195 L CA 1.450 56.504 54.840 0.356 0.000 0.779 195 L CB -0.315 41.921 42.059 0.294 0.000 0.922 195 L HN 0.213 nan 8.230 nan 0.000 0.443 196 M N -0.365 119.358 119.600 0.204 0.000 2.358 196 M HA -0.041 4.427 4.480 -0.020 0.000 0.264 196 M C 2.133 178.415 176.300 -0.030 0.000 1.064 196 M CA 1.540 56.843 55.300 0.005 0.000 1.093 196 M CB -0.749 31.704 32.600 -0.244 0.000 1.401 196 M HN 0.293 nan 8.290 nan 0.000 0.440 197 A N -0.828 121.930 122.820 -0.103 0.000 1.986 197 A HA -0.176 4.133 4.320 -0.020 0.000 0.220 197 A C 1.745 179.092 177.584 -0.396 0.000 1.171 197 A CA 1.684 53.538 52.037 -0.305 0.000 0.640 197 A CB -1.217 17.485 19.000 -0.498 0.000 0.811 197 A HN 0.570 nan 8.150 nan 0.000 0.451 198 F N -0.223 119.774 119.950 0.079 0.000 2.765 198 F HA 0.148 4.662 4.527 -0.020 0.000 0.302 198 F C 0.788 176.648 175.800 0.100 0.000 1.111 198 F CA -0.222 57.831 58.000 0.090 0.000 1.359 198 F CB -0.207 38.857 39.000 0.105 0.000 1.097 198 F HN 0.197 nan 8.300 nan 0.000 0.577 199 D N 0.283 120.814 120.400 0.219 0.000 2.414 199 D HA 0.001 4.629 4.640 -0.020 0.000 0.242 199 D C 0.937 177.292 176.300 0.092 0.000 1.129 199 D CA 0.230 54.341 54.000 0.185 0.000 0.885 199 D CB 0.891 41.778 40.800 0.146 0.000 1.198 199 D HN 0.186 nan 8.370 nan 0.000 0.437 200 Q N 1.913 121.767 119.800 0.090 0.000 2.451 200 Q HA 0.033 4.361 4.340 -0.020 0.000 0.206 200 Q C 1.447 177.347 176.000 -0.166 0.000 0.947 200 Q CA -0.179 55.639 55.803 0.024 0.000 0.937 200 Q CB 0.151 28.983 28.738 0.157 0.000 1.025 200 Q HN 0.551 nan 8.270 nan 0.000 0.511 201 L N 2.061 123.183 121.223 -0.169 0.000 2.042 201 L HA -0.253 4.075 4.340 -0.020 0.000 0.210 201 L C 2.219 178.965 176.870 -0.207 0.000 1.076 201 L CA 1.985 56.669 54.840 -0.259 0.000 0.749 201 L CB -0.406 41.508 42.059 -0.243 0.000 0.893 201 L HN 0.155 nan 8.230 nan 0.000 0.432 202 K N -0.857 119.459 120.400 -0.140 0.000 2.147 202 K HA -0.200 4.108 4.320 -0.020 0.000 0.205 202 K C 1.928 178.473 176.600 -0.091 0.000 1.049 202 K CA 1.479 57.702 56.287 -0.107 0.000 0.936 202 K CB -0.345 32.103 32.500 -0.087 0.000 0.722 202 K HN 0.324 nan 8.250 nan 0.000 0.446 203 K N 0.661 121.011 120.400 -0.084 0.000 2.057 203 K HA -0.044 4.264 4.320 -0.020 0.000 0.206 203 K C 2.389 178.945 176.600 -0.073 0.000 1.050 203 K CA 1.181 57.443 56.287 -0.041 0.000 0.935 203 K CB -0.217 32.305 32.500 0.037 0.000 0.715 203 K HN 0.290 nan 8.250 nan 0.000 0.439 204 A N 2.049 124.720 122.820 -0.248 0.000 1.902 204 A HA -0.201 4.107 4.320 -0.020 0.000 0.217 204 A C 1.909 179.411 177.584 -0.138 0.000 1.181 204 A CA 1.571 53.441 52.037 -0.278 0.000 0.623 204 A CB -0.292 18.372 19.000 -0.560 0.000 0.818 204 A HN 0.195 nan 8.150 nan 0.000 0.443 205 K N -0.488 119.839 120.400 -0.122 0.000 2.211 205 K HA -0.094 4.214 4.320 -0.020 0.000 0.203 205 K C 1.887 178.444 176.600 -0.073 0.000 1.050 205 K CA 1.251 57.483 56.287 -0.091 0.000 0.945 205 K CB -0.101 32.353 32.500 -0.076 0.000 0.732 205 K HN 0.600 nan 8.250 nan 0.000 0.451 206 E N 0.856 121.021 120.200 -0.058 0.000 2.153 206 E HA -0.178 4.160 4.350 -0.020 0.000 0.194 206 E C 1.282 177.865 176.600 -0.028 0.000 0.988 206 E CA 0.901 57.280 56.400 -0.036 0.000 0.811 206 E CB 0.153 29.841 29.700 -0.020 0.000 0.746 206 E HN 0.328 nan 8.360 nan 0.000 0.466 207 Q N 0.284 120.068 119.800 -0.027 0.000 2.373 207 Q HA 0.006 4.334 4.340 -0.020 0.000 0.206 207 Q C -0.384 175.579 176.000 -0.062 0.000 0.942 207 Q CA 0.027 55.817 55.803 -0.022 0.000 0.953 207 Q CB 0.405 29.154 28.738 0.018 0.000 1.022 207 Q HN 0.026 nan 8.270 nan 0.000 0.502 208 K N -0.193 120.155 120.400 -0.087 0.000 3.069 208 K HA -0.196 4.112 4.320 -0.020 0.000 0.267 208 K C -0.492 175.952 176.600 -0.260 0.000 1.082 208 K CA 0.764 56.978 56.287 -0.121 0.000 0.782 208 K CB -2.453 30.005 32.500 -0.070 0.000 1.230 208 K HN 0.362 nan 8.250 nan 0.000 0.488 209 L N 0.060 121.060 121.223 -0.372 0.000 2.357 209 L HA 0.377 4.705 4.340 -0.020 0.000 0.273 209 L C 1.240 177.666 176.870 -0.741 0.000 1.080 209 L CA -0.724 53.588 54.840 -0.879 0.000 0.803 209 L CB 0.079 41.707 42.059 -0.718 0.000 1.174 209 L HN 0.160 nan 8.230 nan 0.000 0.443 210 F N -0.287 119.040 119.950 -1.038 0.000 3.093 210 F HA -0.240 4.276 4.527 -0.019 0.000 0.287 210 F C 0.690 176.484 175.800 -0.010 0.000 0.882 210 F CA 0.297 57.992 58.000 -0.508 0.000 1.063 210 F CB -1.643 37.038 39.000 -0.531 0.000 1.097 210 F HN 0.601 nan 8.300 nan 0.000 0.604 211 D N 1.159 121.591 120.400 0.052 0.000 2.502 211 D HA 0.334 4.962 4.640 -0.020 0.000 0.249 211 D C 1.237 177.620 176.300 0.140 0.000 1.188 211 D CA 1.902 55.946 54.000 0.074 0.000 0.890 211 D CB 0.366 41.171 40.800 0.008 0.000 1.140 211 D HN 0.632 nan 8.370 nan 0.000 0.505 212 G N 2.879 111.705 108.800 0.042 0.000 2.162 212 G HA2 -0.296 3.652 3.960 -0.020 0.000 0.260 212 G HA3 -0.296 3.652 3.960 -0.020 0.000 0.260 212 G C -0.012 174.800 174.900 -0.146 0.000 0.976 212 G CA 0.132 45.191 45.100 -0.070 0.000 0.655 212 G HN 0.467 nan 8.290 nan 0.000 0.533 213 W N 0.644 121.882 121.300 -0.104 0.000 2.315 213 W HA 0.633 5.280 4.660 -0.021 0.000 0.316 213 W C 0.566 176.931 176.519 -0.257 0.000 1.211 213 W CA -0.129 57.127 57.345 -0.149 0.000 1.201 213 W CB 1.262 30.703 29.460 -0.032 0.000 1.184 213 W HN 0.034 nan 8.180 nan 0.000 0.544 214 T N 2.900 117.308 114.554 -0.242 0.000 2.823 214 T HA 0.247 4.585 4.350 -0.020 0.000 0.279 214 T C -0.798 173.720 174.700 -0.302 0.000 0.998 214 T CA -0.744 61.117 62.100 -0.397 0.000 0.994 214 T CB 1.423 69.791 68.868 -0.832 0.000 0.960 214 T HN 0.349 nan 8.240 nan 0.000 0.448 215 E N 2.886 123.005 120.200 -0.135 0.000 2.191 215 E HA 0.422 4.760 4.350 -0.020 0.000 0.278 215 E C -2.340 174.269 176.600 0.015 0.000 0.972 215 E CA -2.377 53.996 56.400 -0.045 0.000 0.804 215 E CB 0.901 30.567 29.700 -0.056 0.000 1.110 215 E HN 0.259 nan 8.360 nan 0.000 0.394 216 P HA -0.064 nan 4.420 nan 0.000 0.270 216 P C -0.979 176.374 177.300 0.087 0.000 1.223 216 P CA -0.082 63.042 63.100 0.039 0.000 0.785 216 P CB 0.390 31.985 31.700 -0.176 0.000 0.923 217 Q N 0.882 120.751 119.800 0.115 0.000 2.274 217 Q HA 0.104 4.432 4.340 -0.020 0.000 0.280 217 Q C -0.898 175.185 176.000 0.138 0.000 1.047 217 Q CA -0.013 55.836 55.803 0.077 0.000 0.907 217 Q CB 0.286 29.054 28.738 0.050 0.000 1.171 217 Q HN 0.178 nan 8.270 nan 0.000 0.381 218 V N 4.465 124.347 119.914 -0.053 0.000 2.406 218 V HA 0.127 4.235 4.120 -0.020 0.000 0.272 218 V C 1.038 176.958 176.094 -0.290 0.000 1.043 218 V CA 0.342 62.435 62.300 -0.345 0.000 0.915 218 V CB 1.102 32.436 31.823 -0.815 0.000 0.988 218 V HN 1.020 nan 8.190 nan 0.000 0.466 219 T N 0.468 114.928 114.554 -0.156 0.000 3.058 219 T HA 0.311 4.649 4.350 -0.020 0.000 0.278 219 T C -0.025 174.751 174.700 0.127 0.000 0.974 219 T CA -0.195 61.910 62.100 0.009 0.000 0.893 219 T CB -0.240 68.687 68.868 0.100 0.000 1.138 219 T HN 0.369 nan 8.240 nan 0.000 0.529 220 F N 0.997 121.021 119.950 0.123 0.000 2.470 220 F HA 0.818 5.336 4.527 -0.014 0.000 0.329 220 F C 0.110 176.157 175.800 0.412 0.000 1.072 220 F CA -1.818 56.300 58.000 0.197 0.000 0.989 220 F CB 0.965 40.041 39.000 0.126 0.000 1.193 220 F HN -0.304 nan 8.300 nan 0.000 0.481 221 K N 1.684 122.384 120.400 0.500 0.000 2.380 221 K HA 0.206 4.514 4.320 -0.020 0.000 0.267 221 K C -2.420 174.348 176.600 0.281 0.000 0.990 221 K CA -1.224 55.286 56.287 0.370 0.000 0.946 221 K CB -0.101 32.597 32.500 0.330 0.000 0.937 221 K HN 0.373 nan 8.250 nan 0.000 0.491 222 P HA -0.099 nan 4.420 nan 0.000 0.264 222 P C 0.189 177.504 177.300 0.026 0.000 1.179 222 P CA 0.461 63.055 63.100 -0.844 0.000 0.763 222 P CB 0.418 31.569 31.700 -0.916 0.000 0.806 223 T N -0.916 113.731 114.554 0.156 0.000 3.122 223 T HA 0.194 4.532 4.350 -0.020 0.000 0.250 223 T C -0.243 174.768 174.700 0.517 0.000 1.067 223 T CA 0.052 62.435 62.100 0.473 0.000 0.966 223 T CB -0.612 68.530 68.868 0.456 0.000 1.002 223 T HN 0.401 nan 8.240 nan 0.000 0.542 224 Y N 0.510 120.845 120.300 0.058 0.000 2.558 224 Y HA 0.512 5.049 4.550 -0.021 0.000 0.333 224 Y C -1.557 174.226 175.900 -0.195 0.000 1.125 224 Y CA -1.644 56.387 58.100 -0.115 0.000 1.039 224 Y CB 1.631 40.008 38.460 -0.139 0.000 1.331 224 Y HN -0.040 nan 8.280 nan 0.000 0.456 225 K N 5.710 125.633 120.400 -0.795 0.000 2.265 225 K HA 0.466 4.774 4.320 -0.020 0.000 0.267 225 K C -1.820 174.440 176.600 -0.568 0.000 0.994 225 K CA -0.397 55.266 56.287 -1.040 0.000 0.860 225 K CB 0.583 32.221 32.500 -1.435 0.000 1.099 225 K HN 0.589 nan 8.250 nan 0.000 0.448 226 F N 2.699 122.525 119.950 -0.207 0.000 2.397 226 F HA 0.319 4.837 4.527 -0.015 0.000 0.331 226 F C 0.614 176.352 175.800 -0.103 0.000 1.090 226 F CA -0.576 57.314 58.000 -0.182 0.000 1.065 226 F CB 1.238 40.139 39.000 -0.165 0.000 1.184 226 F HN 0.247 nan 8.300 nan 0.000 0.499 227 K N 3.490 123.964 120.400 0.123 0.000 2.379 227 K HA 0.207 4.515 4.320 -0.020 0.000 0.284 227 K C -2.491 174.169 176.600 0.099 0.000 1.044 227 K CA -1.626 54.709 56.287 0.080 0.000 0.974 227 K CB 0.102 32.630 32.500 0.046 0.000 0.962 227 K HN 0.167 nan 8.250 nan 0.000 0.474 228 P HA -0.099 nan 4.420 nan 0.000 0.261 228 P C -0.651 176.681 177.300 0.054 0.000 1.173 228 P CA 0.635 63.790 63.100 0.092 0.000 0.760 228 P CB 0.228 31.983 31.700 0.092 0.000 0.783 229 N N -1.555 117.167 118.700 0.037 0.000 2.878 229 N HA -0.170 4.558 4.740 -0.020 0.000 0.247 229 N C 0.094 175.589 175.510 -0.025 0.000 1.021 229 N CA 1.537 54.590 53.050 0.004 0.000 0.873 229 N CB -1.694 36.801 38.487 0.014 0.000 1.128 229 N HN 0.636 nan 8.380 nan 0.000 0.571 230 T N -4.644 109.891 114.554 -0.031 0.000 2.807 230 T HA 0.496 4.834 4.350 -0.020 0.000 0.277 230 T C -0.411 174.215 174.700 -0.122 0.000 1.006 230 T CA -0.758 61.315 62.100 -0.045 0.000 1.006 230 T CB 1.937 70.806 68.868 0.002 0.000 1.274 230 T HN -0.083 nan 8.240 nan 0.000 0.569 231 D N 0.230 120.572 120.400 -0.097 0.000 2.593 231 D HA 0.244 4.872 4.640 -0.020 0.000 0.241 231 D C -0.392 175.945 176.300 0.062 0.000 1.257 231 D CA -0.102 53.813 54.000 -0.141 0.000 0.828 231 D CB 0.558 41.279 40.800 -0.131 0.000 1.049 231 D HN 0.571 nan 8.370 nan 0.000 0.490 232 E N 0.456 120.715 120.200 0.100 0.000 2.156 232 E HA 0.201 4.540 4.350 -0.020 0.000 0.279 232 E C -0.575 176.033 176.600 0.013 0.000 0.965 232 E CA -0.572 55.867 56.400 0.064 0.000 0.789 232 E CB 1.295 31.023 29.700 0.046 0.000 1.098 232 E HN 0.087 nan 8.360 nan 0.000 0.397 233 Y N 1.736 122.012 120.300 -0.040 0.000 2.442 233 Y HA -0.029 4.510 4.550 -0.018 0.000 0.330 233 Y C 0.720 176.512 175.900 -0.180 0.000 1.129 233 Y CA -0.088 57.848 58.100 -0.275 0.000 1.365 233 Y CB 0.483 38.737 38.460 -0.343 0.000 1.233 233 Y HN 0.424 nan 8.280 nan 0.000 0.529 234 D N 4.489 124.847 120.400 -0.070 0.000 2.365 234 D HA 0.093 4.721 4.640 -0.020 0.000 0.237 234 D C 0.139 176.372 176.300 -0.112 0.000 1.190 234 D CA 0.065 54.016 54.000 -0.081 0.000 0.867 234 D CB 0.602 41.339 40.800 -0.105 0.000 1.050 234 D HN 0.602 nan 8.370 nan 0.000 0.491 235 L N 3.049 124.225 121.223 -0.079 0.000 2.645 235 L HA -0.017 4.312 4.340 -0.020 0.000 0.235 235 L C 2.141 178.960 176.870 -0.084 0.000 1.150 235 L CA 0.051 54.833 54.840 -0.096 0.000 0.911 235 L CB -0.376 41.637 42.059 -0.077 0.000 1.077 235 L HN 0.368 nan 8.230 nan 0.000 0.438 236 S N -0.320 115.334 115.700 -0.077 0.000 2.469 236 S HA 0.032 4.490 4.470 -0.020 0.000 0.238 236 S C 0.907 175.468 174.600 -0.064 0.000 0.998 236 S CA 0.406 58.571 58.200 -0.059 0.000 0.957 236 S CB -0.046 63.128 63.200 -0.043 0.000 0.764 236 S HN 0.320 nan 8.310 nan 0.000 0.514 237 A N 0.495 123.246 122.820 -0.115 0.000 2.413 237 A HA 0.678 4.986 4.320 -0.020 0.000 0.307 237 A C -0.121 177.385 177.584 -0.129 0.000 1.087 237 A CA -0.677 51.303 52.037 -0.094 0.000 0.750 237 A CB 1.034 19.957 19.000 -0.128 0.000 1.296 237 A HN 0.205 nan 8.150 nan 0.000 0.423 238 T N 3.693 118.202 114.554 -0.075 0.000 2.853 238 T HA 0.362 4.700 4.350 -0.020 0.000 0.298 238 T C -2.403 172.200 174.700 -0.162 0.000 0.978 238 T CA -0.023 62.006 62.100 -0.118 0.000 1.152 238 T CB 0.135 68.963 68.868 -0.066 0.000 0.914 238 T HN 0.380 nan 8.240 nan 0.000 0.539 239 P HA 0.203 nan 4.420 nan 0.000 0.264 239 P C -0.688 176.418 177.300 -0.323 0.000 1.193 239 P CA 0.142 62.987 63.100 -0.425 0.000 0.763 239 P CB 0.534 31.751 31.700 -0.806 0.000 0.810 240 S N 1.643 117.227 115.700 -0.194 0.000 2.618 240 S HA 0.461 4.920 4.470 -0.020 0.000 0.277 240 S C -1.363 173.156 174.600 -0.135 0.000 1.138 240 S CA -0.604 57.537 58.200 -0.099 0.000 0.844 240 S CB 1.178 64.474 63.200 0.160 0.000 1.127 240 S HN 0.353 nan 8.310 nan 0.000 0.474 241 W N 3.030 124.424 121.300 0.157 0.000 2.357 241 W HA 0.234 4.881 4.660 -0.022 0.000 0.317 241 W C 1.133 177.760 176.519 0.180 0.000 1.101 241 W CA -0.524 56.930 57.345 0.181 0.000 1.380 241 W CB 0.627 30.146 29.460 0.098 0.000 1.266 241 W HN 0.976 nan 8.180 nan 0.000 0.419 242 T N -1.773 113.012 114.554 0.386 0.000 2.914 242 T HA -0.020 4.318 4.350 -0.020 0.000 0.240 242 T C 0.435 175.295 174.700 0.266 0.000 1.025 242 T CA 0.406 62.673 62.100 0.278 0.000 1.198 242 T CB -0.170 68.870 68.868 0.285 0.000 0.892 242 T HN 0.108 nan 8.240 nan 0.000 0.417 243 D N 2.604 123.185 120.400 0.301 0.000 2.390 243 D HA 0.280 4.908 4.640 -0.020 0.000 0.249 243 D C -0.030 176.467 176.300 0.329 0.000 1.144 243 D CA 0.233 54.394 54.000 0.269 0.000 0.880 243 D CB 0.754 41.711 40.800 0.261 0.000 1.182 243 D HN 0.253 nan 8.370 nan 0.000 0.451 244 R N 0.642 121.325 120.500 0.306 0.000 2.837 244 R HA 0.740 5.068 4.340 -0.020 0.000 0.271 244 R C -1.002 175.530 176.300 0.386 0.000 0.993 244 R CA -1.076 55.243 56.100 0.365 0.000 0.931 244 R CB 1.806 32.213 30.300 0.179 0.000 1.206 244 R HN 0.367 nan 8.270 nan 0.000 0.474 245 A N 2.402 125.490 122.820 0.446 0.000 2.335 245 A HA 0.679 4.988 4.320 -0.020 0.000 0.304 245 A C -0.805 176.960 177.584 0.301 0.000 1.118 245 A CA -0.647 51.634 52.037 0.405 0.000 0.757 245 A CB 0.858 20.158 19.000 0.500 0.000 1.188 245 A HN 0.490 nan 8.150 nan 0.000 0.460 246 L N 2.431 123.864 121.223 0.349 0.000 2.333 246 L HA 0.772 5.100 4.340 -0.020 0.000 0.269 246 L C -0.625 176.574 176.870 0.548 0.000 1.010 246 L CA -1.032 54.005 54.840 0.329 0.000 0.818 246 L CB 1.900 44.066 42.059 0.178 0.000 1.306 246 L HN 0.867 nan 8.230 nan 0.000 0.430 247 Y N 0.076 120.548 120.300 0.287 0.000 2.588 247 Y HA 0.816 5.355 4.550 -0.019 0.000 0.343 247 Y C -1.060 174.701 175.900 -0.231 0.000 1.065 247 Y CA -1.198 56.865 58.100 -0.062 0.000 1.038 247 Y CB 1.900 40.167 38.460 -0.321 0.000 1.297 247 Y HN 0.501 nan 8.280 nan 0.000 0.467 248 K N 1.020 121.138 120.400 -0.470 0.000 2.568 248 K HA 0.611 4.919 4.320 -0.020 0.000 0.273 248 K C -1.812 174.479 176.600 -0.514 0.000 0.951 248 K CA -0.750 55.141 56.287 -0.660 0.000 0.854 248 K CB 2.409 34.103 32.500 -1.343 0.000 1.424 248 K HN 0.842 nan 8.250 nan 0.000 0.427 249 S N 0.677 116.133 115.700 -0.407 0.000 2.482 249 S HA 0.467 4.925 4.470 -0.020 0.000 0.303 249 S C 0.637 175.010 174.600 -0.378 0.000 1.091 249 S CA -0.187 57.766 58.200 -0.412 0.000 1.057 249 S CB 1.361 64.352 63.200 -0.349 0.000 1.031 249 S HN 0.767 nan 8.310 nan 0.000 0.485 250 G N 1.554 110.134 108.800 -0.367 0.000 2.650 250 G HA2 0.047 3.995 3.960 -0.020 0.000 0.214 250 G HA3 0.047 3.995 3.960 -0.020 0.000 0.214 250 G C 0.860 175.618 174.900 -0.237 0.000 1.136 250 G CA 0.935 45.871 45.100 -0.275 0.000 0.789 250 G HN 0.928 nan 8.290 nan 0.000 0.536 251 T N -4.491 109.898 114.554 -0.276 0.000 3.337 251 T HA 0.447 4.785 4.350 -0.020 0.000 0.299 251 T C 1.332 175.906 174.700 -0.210 0.000 0.998 251 T CA 0.679 62.642 62.100 -0.229 0.000 0.948 251 T CB 0.337 69.053 68.868 -0.254 0.000 1.170 251 T HN 1.183 nan 8.240 nan 0.000 0.508 252 G N 2.052 110.732 108.800 -0.200 0.000 2.147 252 G HA2 -0.234 3.714 3.960 -0.020 0.000 0.244 252 G HA3 -0.234 3.714 3.960 -0.020 0.000 0.244 252 G C -0.014 174.804 174.900 -0.137 0.000 1.005 252 G CA -0.153 44.860 45.100 -0.146 0.000 0.713 252 G HN 0.608 nan 8.290 nan 0.000 0.515 253 K N 0.660 120.934 120.400 -0.210 0.000 2.237 253 K HA 0.423 4.731 4.320 -0.020 0.000 0.270 253 K C 0.529 177.121 176.600 -0.014 0.000 1.015 253 K CA -0.110 56.090 56.287 -0.144 0.000 0.949 253 K CB 0.655 32.925 32.500 -0.383 0.000 0.976 253 K HN 0.119 nan 8.250 nan 0.000 0.472 254 T N 2.989 117.589 114.554 0.077 0.000 2.794 254 T HA 0.369 4.707 4.350 -0.020 0.000 0.296 254 T C 0.452 175.250 174.700 0.162 0.000 0.949 254 T CA -0.233 61.926 62.100 0.099 0.000 1.101 254 T CB 0.053 68.970 68.868 0.082 0.000 0.905 254 T HN 0.281 nan 8.240 nan 0.000 0.516 255 I N 3.529 124.179 120.570 0.133 0.000 2.418 255 I HA 0.346 4.504 4.170 -0.020 0.000 0.287 255 I C -0.265 175.848 176.117 -0.006 0.000 1.008 255 I CA -0.841 60.502 61.300 0.072 0.000 1.104 255 I CB 1.963 39.960 38.000 -0.004 0.000 1.264 255 I HN 0.400 nan 8.210 nan 0.000 0.438 256 Q N 9.240 129.060 119.800 0.033 0.000 2.339 256 Q HA 0.463 4.791 4.340 -0.020 0.000 0.268 256 Q C -2.620 173.406 176.000 0.043 0.000 1.027 256 Q CA -1.955 53.867 55.803 0.030 0.000 0.759 256 Q CB 1.936 30.707 28.738 0.055 0.000 1.244 256 Q HN 0.204 nan 8.270 nan 0.000 0.464 257 P HA 0.041 nan 4.420 nan 0.000 0.271 257 P C -0.245 176.988 177.300 -0.111 0.000 1.220 257 P CA 0.200 63.213 63.100 -0.144 0.000 0.768 257 P CB 0.966 32.579 31.700 -0.145 0.000 0.848 258 L N 1.172 122.297 121.223 -0.164 0.000 2.357 258 L HA 0.174 4.502 4.340 -0.020 0.000 0.211 258 L C 1.190 178.010 176.870 -0.083 0.000 1.075 258 L CA 0.793 55.583 54.840 -0.084 0.000 0.830 258 L CB -0.014 42.005 42.059 -0.066 0.000 0.996 258 L HN 0.412 nan 8.230 nan 0.000 0.467 259 S N -1.247 114.366 115.700 -0.145 0.000 2.535 259 S HA 0.519 4.977 4.470 -0.020 0.000 0.272 259 S C -2.079 172.502 174.600 -0.031 0.000 1.149 259 S CA -0.396 57.759 58.200 -0.075 0.000 0.888 259 S CB 1.635 64.771 63.200 -0.108 0.000 1.110 259 S HN 0.074 nan 8.310 nan 0.000 0.463 260 Y N 4.180 124.431 120.300 -0.082 0.000 2.298 260 Y HA 0.690 5.227 4.550 -0.021 0.000 0.322 260 Y C -1.202 174.711 175.900 0.022 0.000 1.138 260 Y CA -0.799 57.292 58.100 -0.015 0.000 1.127 260 Y CB 1.288 39.813 38.460 0.109 0.000 1.178 260 Y HN 0.835 nan 8.280 nan 0.000 0.428 261 N N 2.044 120.515 118.700 -0.382 0.000 2.405 261 N HA 0.458 5.186 4.740 -0.020 0.000 0.274 261 N C -1.474 173.444 175.510 -0.987 0.000 1.170 261 N CA -0.296 52.304 53.050 -0.751 0.000 0.848 261 N CB 2.039 40.353 38.487 -0.288 0.000 1.629 261 N HN 0.510 nan 8.380 nan 0.000 0.481 262 S N 1.024 115.969 115.700 -1.260 0.000 2.601 262 S HA 0.557 5.015 4.470 -0.020 0.000 0.271 262 S C -0.008 174.389 174.600 -0.338 0.000 1.305 262 S CA -0.677 57.136 58.200 -0.645 0.000 1.022 262 S CB 0.514 63.485 63.200 -0.381 0.000 0.940 262 S HN 0.440 nan 8.310 nan 0.000 0.525 263 L N 2.600 123.677 121.223 -0.244 0.000 2.321 263 L HA 0.298 4.626 4.340 -0.020 0.000 0.272 263 L C 1.438 178.249 176.870 -0.098 0.000 1.050 263 L CA -0.529 54.236 54.840 -0.126 0.000 0.893 263 L CB 0.646 42.671 42.059 -0.058 0.000 1.272 263 L HN 1.058 nan 8.230 nan 0.000 0.435 264 T N -2.861 111.619 114.554 -0.124 0.000 3.085 264 T HA -0.066 4.272 4.350 -0.020 0.000 0.263 264 T C 1.404 175.996 174.700 -0.180 0.000 1.127 264 T CA 0.433 62.432 62.100 -0.168 0.000 1.103 264 T CB -0.104 68.674 68.868 -0.150 0.000 0.921 264 T HN 0.395 nan 8.240 nan 0.000 0.510 265 N N 0.988 119.579 118.700 -0.182 0.000 2.364 265 N HA -0.029 4.700 4.740 -0.020 0.000 0.183 265 N C -0.472 174.808 175.510 -0.384 0.000 1.022 265 N CA 0.678 53.550 53.050 -0.297 0.000 0.883 265 N CB -0.375 37.877 38.487 -0.392 0.000 0.965 265 N HN 0.577 nan 8.380 nan 0.000 0.438 266 Y N 0.917 121.102 120.300 -0.191 0.000 2.595 266 Y HA 0.201 4.734 4.550 -0.029 0.000 0.347 266 Y C 1.043 176.883 175.900 -0.101 0.000 1.025 266 Y CA -0.211 57.792 58.100 -0.161 0.000 1.295 266 Y CB 0.584 38.813 38.460 -0.385 0.000 1.147 266 Y HN -0.169 nan 8.280 nan 0.000 0.515 267 K N 1.962 122.393 120.400 0.053 0.000 2.438 267 K HA 0.082 4.390 4.320 -0.020 0.000 0.205 267 K C 0.750 177.420 176.600 0.116 0.000 1.033 267 K CA 0.035 56.325 56.287 0.004 0.000 1.089 267 K CB 0.632 33.074 32.500 -0.096 0.000 0.857 267 K HN 0.597 nan 8.250 nan 0.000 0.522 268 Q N 0.460 120.404 119.800 0.240 0.000 2.364 268 Q HA -0.016 4.312 4.340 -0.020 0.000 0.207 268 Q C 0.877 177.018 176.000 0.235 0.000 0.970 268 Q CA 0.945 56.883 55.803 0.226 0.000 0.888 268 Q CB 0.359 29.265 28.738 0.281 0.000 0.951 268 Q HN 0.078 nan 8.270 nan 0.000 0.469 269 T N -1.676 113.072 114.554 0.323 0.000 2.804 269 T HA 0.168 4.506 4.350 -0.020 0.000 0.290 269 T C 0.064 174.972 174.700 0.347 0.000 1.099 269 T CA -0.685 61.609 62.100 0.323 0.000 1.011 269 T CB 1.225 70.283 68.868 0.317 0.000 1.291 269 T HN 0.009 nan 8.240 nan 0.000 0.523 270 E N -0.132 120.282 120.200 0.357 0.000 2.204 270 E HA -0.040 4.298 4.350 -0.020 0.000 0.194 270 E C 0.216 177.055 176.600 0.398 0.000 0.989 270 E CA 0.889 57.480 56.400 0.318 0.000 0.824 270 E CB 0.014 29.872 29.700 0.263 0.000 0.756 270 E HN 0.478 nan 8.360 nan 0.000 0.477 271 H N 0.035 119.440 119.070 0.557 0.000 2.533 271 H HA 0.398 4.941 4.556 -0.021 0.000 0.343 271 H C 0.170 175.801 175.328 0.505 0.000 1.160 271 H CA -0.756 55.637 56.048 0.576 0.000 1.218 271 H CB 1.224 31.290 29.762 0.507 0.000 1.566 271 H HN -0.146 nan 8.280 nan 0.000 0.522 272 R N 2.024 122.791 120.500 0.445 0.000 2.532 272 R HA 0.306 4.634 4.340 -0.020 0.000 0.295 272 R C -2.597 173.611 176.300 -0.154 0.000 0.968 272 R CA -2.108 54.032 56.100 0.067 0.000 0.916 272 R CB 1.501 31.817 30.300 0.028 0.000 1.124 272 R HN 0.448 nan 8.270 nan 0.000 0.463 273 P HA 0.106 nan 4.420 nan 0.000 0.272 273 P C -0.477 176.640 177.300 -0.304 0.000 1.223 273 P CA -0.249 62.469 63.100 -0.636 0.000 0.784 273 P CB 0.705 31.745 31.700 -1.099 0.000 0.923 274 V N 3.200 123.024 119.914 -0.150 0.000 2.540 274 V HA 0.341 4.449 4.120 -0.020 0.000 0.302 274 V C -0.140 175.920 176.094 -0.056 0.000 1.035 274 V CA -0.669 61.547 62.300 -0.140 0.000 0.873 274 V CB 1.674 33.497 31.823 0.000 0.000 0.992 274 V HN 0.374 nan 8.190 nan 0.000 0.428 275 L N 4.874 126.033 121.223 -0.108 0.000 2.333 275 L HA 0.944 5.272 4.340 -0.020 0.000 0.280 275 L C -0.008 176.867 176.870 0.008 0.000 1.004 275 L CA -0.155 54.658 54.840 -0.046 0.000 0.820 275 L CB 1.392 43.382 42.059 -0.114 0.000 1.247 275 L HN 0.765 nan 8.230 nan 0.000 0.416 276 A N 4.876 127.727 122.820 0.053 0.000 2.350 276 A HA 0.854 5.162 4.320 -0.020 0.000 0.324 276 A C -1.047 176.333 177.584 -0.339 0.000 1.118 276 A CA -0.713 51.265 52.037 -0.099 0.000 0.783 276 A CB 1.002 19.996 19.000 -0.010 0.000 1.236 276 A HN 0.681 nan 8.150 nan 0.000 0.457 277 K N 1.220 121.277 120.400 -0.573 0.000 2.397 277 K HA 0.667 4.975 4.320 -0.020 0.000 0.253 277 K C -1.760 174.500 176.600 -0.566 0.000 0.932 277 K CA -0.093 55.902 56.287 -0.486 0.000 0.795 277 K CB 1.972 34.196 32.500 -0.459 0.000 1.159 277 K HN 0.530 nan 8.250 nan 0.000 0.424 278 F N 0.718 120.669 119.950 0.001 0.000 2.563 278 F HA 0.508 5.023 4.527 -0.019 0.000 0.316 278 F C 0.135 175.960 175.800 0.041 0.000 1.076 278 F CA -1.021 56.985 58.000 0.010 0.000 0.921 278 F CB 2.049 41.086 39.000 0.061 0.000 1.209 278 F HN 0.241 nan 8.300 nan 0.000 0.462 279 R N 1.831 122.457 120.500 0.209 0.000 2.387 279 R HA 0.747 5.075 4.340 -0.020 0.000 0.314 279 R C -1.534 174.836 176.300 0.118 0.000 0.958 279 R CA -0.737 55.446 56.100 0.139 0.000 0.846 279 R CB 1.565 31.919 30.300 0.090 0.000 1.147 279 R HN 0.622 nan 8.270 nan 0.000 0.447 280 V N 0.757 120.703 119.914 0.054 0.000 2.555 280 V HA 0.575 4.683 4.120 -0.020 0.000 0.302 280 V C -0.438 175.655 176.094 -0.002 0.000 1.038 280 V CA -0.577 61.705 62.300 -0.031 0.000 0.887 280 V CB 1.972 33.532 31.823 -0.438 0.000 0.991 280 V HN 0.692 nan 8.190 nan 0.000 0.434 281 T N 6.972 121.596 114.554 0.117 0.000 2.738 281 T HA 0.532 4.871 4.350 -0.020 0.000 0.298 281 T C 0.331 175.185 174.700 0.257 0.000 0.962 281 T CA -0.278 61.902 62.100 0.133 0.000 0.972 281 T CB 0.538 69.470 68.868 0.107 0.000 0.928 281 T HN 0.625 nan 8.240 nan 0.000 0.474 282 L N 0.000 121.346 121.223 0.205 0.000 2.949 282 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 282 L CA 0.000 54.994 54.840 0.257 0.000 0.813 282 L CB 0.000 42.150 42.059 0.152 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502