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 2c1u_1_A DATA FIRST_RESID 4 DATA SEQUENCE AIDNGALREE AKGVFEAIPE KMTAIKQTXX XXEGVPLTAE KIELGKVLFF DATA SEQUENCE DPRMSSSGLI SCQTCHNVGL GGVDGLPTSI GHGWQKGPRN APTMLNAIFN DATA SEQUENCE AAQFWDGRAA DLAEQAKGPV QAGVXXSNTP DQVVKTINSM PEYVEAFKAA DATA SEQUENCE FPEEADPVTF DNFAAAIEQF EATLITPNSA FDRFLAGDDA AMTDQEKRGL DATA SEQUENCE QAFMETGCTA CHYGVNFGGQ DYHPFGLIAK PGAEVLPAGD TGRFEVTRTT DATA SEQUENCE DDEYVFRAAP LRNVALTAPY FHSGVVWELA EAVKIMSSAQ IGTELTDQQA DATA SEQUENCE EDITAFLGTL TGEQPVIDHP ILPVRTGTTP LPTPM 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.593 177.584 0.016 0.000 1.274 4 A CA 0.000 52.045 52.037 0.013 0.000 0.836 4 A CB 0.000 19.005 19.000 0.009 0.000 0.831 5 I N 0.470 121.052 120.570 0.020 0.000 5.730 5 I HA -0.117 4.057 4.170 0.006 0.000 0.126 5 I C -0.989 175.153 176.117 0.043 0.000 1.816 5 I CA 0.485 61.801 61.300 0.026 0.000 2.037 5 I CB -0.466 37.544 38.000 0.017 0.000 3.383 5 I HN 0.877 nan 8.210 nan 0.000 0.169 6 D N 2.790 123.221 120.400 0.052 0.000 2.317 6 D HA 0.305 4.949 4.640 0.006 0.000 0.234 6 D C 1.125 177.490 176.300 0.109 0.000 1.112 6 D CA -0.256 53.784 54.000 0.066 0.000 0.840 6 D CB 0.810 41.641 40.800 0.050 0.000 1.078 6 D HN 0.273 nan 8.370 nan 0.000 0.486 7 N N 2.819 121.602 118.700 0.137 0.000 2.106 7 N HA -0.102 4.642 4.740 0.006 0.000 0.188 7 N C 1.785 177.405 175.510 0.184 0.000 1.029 7 N CA 1.229 54.427 53.050 0.246 0.000 0.848 7 N CB -0.273 38.361 38.487 0.244 0.000 1.007 7 N HN 0.622 nan 8.380 nan 0.000 0.423 8 G N 0.942 109.791 108.800 0.081 0.000 2.446 8 G HA2 -0.197 3.767 3.960 0.006 0.000 0.217 8 G HA3 -0.197 3.767 3.960 0.006 0.000 0.217 8 G C 1.703 176.635 174.900 0.054 0.000 1.168 8 G CA 1.311 46.430 45.100 0.033 0.000 0.771 8 G HN 0.449 nan 8.290 nan 0.000 0.551 9 A N 0.426 123.287 122.820 0.068 0.000 1.858 9 A HA 0.034 4.358 4.320 0.006 0.000 0.216 9 A C 2.381 180.026 177.584 0.102 0.000 1.190 9 A CA 1.729 53.806 52.037 0.067 0.000 0.617 9 A CB -0.596 18.437 19.000 0.055 0.000 0.827 9 A HN 0.410 nan 8.150 nan 0.000 0.443 10 L N -0.094 121.219 121.223 0.151 0.000 2.042 10 L HA -0.173 4.170 4.340 0.006 0.000 0.210 10 L C 2.518 179.570 176.870 0.304 0.000 1.076 10 L CA 2.495 57.463 54.840 0.214 0.000 0.749 10 L CB -0.582 41.621 42.059 0.240 0.000 0.893 10 L HN 0.517 nan 8.230 nan 0.000 0.432 11 R N -0.643 120.029 120.500 0.287 0.000 2.066 11 R HA -0.197 4.147 4.340 0.006 0.000 0.232 11 R C 2.323 178.685 176.300 0.105 0.000 1.131 11 R CA 1.634 57.833 56.100 0.166 0.000 0.955 11 R CB -0.361 29.839 30.300 -0.166 0.000 0.851 11 R HN 0.553 nan 8.270 nan 0.000 0.432 12 E N 0.492 120.730 120.200 0.063 0.000 2.070 12 E HA -0.298 4.056 4.350 0.006 0.000 0.197 12 E C 1.840 178.474 176.600 0.057 0.000 1.004 12 E CA 1.927 58.351 56.400 0.040 0.000 0.805 12 E CB -0.069 29.646 29.700 0.025 0.000 0.744 12 E HN 0.465 nan 8.360 nan 0.000 0.451 13 E N -0.431 119.818 120.200 0.083 0.000 2.077 13 E HA -0.191 4.163 4.350 0.006 0.000 0.193 13 E C 1.858 178.516 176.600 0.096 0.000 0.989 13 E CA 1.041 57.484 56.400 0.071 0.000 0.800 13 E CB -0.148 29.598 29.700 0.077 0.000 0.746 13 E HN 0.349 nan 8.360 nan 0.000 0.452 14 A N 0.697 123.649 122.820 0.220 0.000 2.014 14 A HA -0.101 4.223 4.320 0.006 0.000 0.218 14 A C 1.961 179.718 177.584 0.288 0.000 1.163 14 A CA 1.067 53.342 52.037 0.398 0.000 0.652 14 A CB -0.186 19.226 19.000 0.686 0.000 0.808 14 A HN 0.092 nan 8.150 nan 0.000 0.449 15 K N -0.668 119.830 120.400 0.164 0.000 2.365 15 K HA -0.025 4.299 4.320 0.006 0.000 0.199 15 K C 1.807 178.416 176.600 0.016 0.000 1.045 15 K CA 0.670 57.012 56.287 0.092 0.000 0.962 15 K CB -0.179 32.346 32.500 0.041 0.000 0.759 15 K HN 0.466 nan 8.250 nan 0.000 0.469 16 G N -0.161 108.623 108.800 -0.026 0.000 2.572 16 G HA2 -0.116 3.847 3.960 0.006 0.000 0.216 16 G HA3 -0.116 3.847 3.960 0.006 0.000 0.216 16 G C 1.170 175.973 174.900 -0.161 0.000 1.133 16 G CA 0.388 45.441 45.100 -0.078 0.000 0.791 16 G HN 0.228 nan 8.290 nan 0.000 0.538 17 V N -1.188 118.560 119.914 -0.278 0.000 3.473 17 V HA 0.501 4.625 4.120 0.006 0.000 0.253 17 V C -0.026 175.709 176.094 -0.598 0.000 1.340 17 V CA -0.006 61.977 62.300 -0.529 0.000 1.103 17 V CB 0.113 31.495 31.823 -0.736 0.000 0.881 17 V HN 0.051 nan 8.190 nan 0.000 0.451 18 F N 0.694 120.649 119.950 0.008 0.000 2.631 18 F HA 0.759 5.290 4.527 0.005 0.000 0.350 18 F C 0.063 175.913 175.800 0.084 0.000 1.080 18 F CA -1.134 56.854 58.000 -0.020 0.000 1.026 18 F CB 1.078 40.042 39.000 -0.060 0.000 1.347 18 F HN -0.034 nan 8.300 nan 0.000 0.501 19 E N 0.153 120.562 120.200 0.349 0.000 2.366 19 E HA 0.695 5.049 4.350 0.006 0.000 0.278 19 E C -1.664 175.068 176.600 0.220 0.000 0.923 19 E CA -0.997 55.517 56.400 0.190 0.000 0.761 19 E CB 2.149 31.887 29.700 0.065 0.000 1.231 19 E HN 0.809 nan 8.360 nan 0.000 0.443 20 A N 3.824 126.714 122.820 0.117 0.000 2.322 20 A HA 0.405 4.729 4.320 0.006 0.000 0.269 20 A C 0.170 177.763 177.584 0.015 0.000 1.094 20 A CA -0.539 51.554 52.037 0.094 0.000 0.807 20 A CB 0.297 19.306 19.000 0.015 0.000 1.047 20 A HN 0.576 nan 8.150 nan 0.000 0.487 21 I N 2.745 123.332 120.570 0.028 0.000 2.618 21 I HA 0.112 4.286 4.170 0.006 0.000 0.284 21 I C -1.720 174.394 176.117 -0.005 0.000 1.146 21 I CA -1.121 60.168 61.300 -0.019 0.000 1.425 21 I CB 0.123 38.170 38.000 0.078 0.000 1.383 21 I HN 0.454 nan 8.210 nan 0.000 0.562 22 P HA 0.074 nan 4.420 nan 0.000 0.269 22 P C 0.574 177.897 177.300 0.038 0.000 1.215 22 P CA -0.238 62.870 63.100 0.014 0.000 0.780 22 P CB 0.994 32.716 31.700 0.037 0.000 0.898 23 E N 0.593 120.804 120.200 0.018 0.000 2.150 23 E HA -0.116 4.238 4.350 0.006 0.000 0.193 23 E C 0.585 177.196 176.600 0.017 0.000 0.985 23 E CA 1.403 57.811 56.400 0.013 0.000 0.814 23 E CB 0.248 29.949 29.700 0.001 0.000 0.752 23 E HN 0.443 nan 8.360 nan 0.000 0.466 24 K N -0.285 120.129 120.400 0.023 0.000 2.557 24 K HA 0.185 4.508 4.320 0.006 0.000 0.261 24 K C -1.122 175.495 176.600 0.027 0.000 0.932 24 K CA -0.512 55.783 56.287 0.014 0.000 0.829 24 K CB 1.310 33.810 32.500 -0.001 0.000 1.358 24 K HN -0.184 nan 8.250 nan 0.000 0.430 25 M N 2.273 121.884 119.600 0.018 0.000 2.277 25 M HA 0.196 4.680 4.480 0.006 0.000 0.350 25 M C 0.827 177.125 176.300 -0.003 0.000 1.180 25 M CA -0.017 55.295 55.300 0.020 0.000 1.103 25 M CB 1.048 33.648 32.600 0.000 0.000 1.577 25 M HN 0.864 nan 8.290 nan 0.000 0.459 26 T N 0.560 115.115 114.554 0.002 0.000 2.964 26 T HA 0.538 4.891 4.350 0.006 0.000 0.249 26 T C -0.032 174.662 174.700 -0.010 0.000 1.000 26 T CA 0.383 62.479 62.100 -0.007 0.000 0.992 26 T CB 0.425 69.291 68.868 -0.003 0.000 1.087 26 T HN 0.764 nan 8.240 nan 0.000 0.489 27 A N 0.976 123.794 122.820 -0.003 0.000 2.587 27 A HA 0.804 5.127 4.320 0.006 0.000 0.293 27 A C -1.118 176.464 177.584 -0.003 0.000 1.087 27 A CA -0.971 51.062 52.037 -0.006 0.000 0.692 27 A CB 1.084 20.085 19.000 0.001 0.000 1.291 27 A HN 0.498 nan 8.150 nan 0.000 0.407 28 I N -2.788 117.776 120.570 -0.010 0.000 3.170 28 I HA 0.728 4.902 4.170 0.006 0.000 0.312 28 I C 0.063 176.180 176.117 -0.001 0.000 1.085 28 I CA -1.185 60.109 61.300 -0.011 0.000 0.999 28 I CB 1.720 39.696 38.000 -0.041 0.000 1.233 28 I HN 0.758 nan 8.210 nan 0.000 0.467 29 K N 0.372 120.772 120.400 0.000 0.000 3.129 29 K HA -0.193 4.131 4.320 0.006 0.000 0.273 29 K C -0.596 176.011 176.600 0.012 0.000 1.123 29 K CA 0.644 56.934 56.287 0.005 0.000 0.800 29 K CB -1.433 31.069 32.500 0.003 0.000 1.238 29 K HN 0.681 nan 8.250 nan 0.000 0.492 30 Q N 0.945 120.756 119.800 0.017 0.000 2.286 30 Q HA 0.153 4.496 4.340 0.006 0.000 0.267 30 Q C 0.652 176.663 176.000 0.018 0.000 1.028 30 Q CA 0.664 56.477 55.803 0.018 0.000 0.901 30 Q CB 0.931 29.682 28.738 0.021 0.000 1.183 30 Q HN 0.386 nan 8.270 nan 0.000 0.392 37 G N 0.267 109.073 108.800 0.010 0.000 2.594 37 G HA2 -0.343 3.620 3.960 0.006 0.000 0.297 37 G HA3 -0.343 3.620 3.960 0.006 0.000 0.297 37 G C -0.176 174.729 174.900 0.009 0.000 1.273 37 G CA 0.138 45.244 45.100 0.010 0.000 0.974 37 G HN 0.389 nan 8.290 nan 0.000 0.552 38 V N 2.717 122.635 119.914 0.007 0.000 2.384 38 V HA 0.477 4.600 4.120 0.006 0.000 0.287 38 V C -1.879 174.213 176.094 -0.005 0.000 1.020 38 V CA -1.053 61.251 62.300 0.006 0.000 0.850 38 V CB 1.819 33.650 31.823 0.012 0.000 0.987 38 V HN 0.581 nan 8.190 nan 0.000 0.436 39 P HA 0.065 nan 4.420 nan 0.000 0.262 39 P C -0.286 176.995 177.300 -0.032 0.000 1.182 39 P CA 0.238 63.327 63.100 -0.018 0.000 0.761 39 P CB 0.408 32.096 31.700 -0.019 0.000 0.795 40 L N 3.175 124.376 121.223 -0.036 0.000 2.380 40 L HA 0.355 4.698 4.340 0.006 0.000 0.273 40 L C 1.020 177.855 176.870 -0.059 0.000 1.138 40 L CA 0.233 55.043 54.840 -0.050 0.000 0.832 40 L CB 0.552 42.582 42.059 -0.047 0.000 1.124 40 L HN 0.441 nan 8.230 nan 0.000 0.454 41 T N -0.860 113.645 114.554 -0.082 0.000 2.900 41 T HA 0.520 4.874 4.350 0.006 0.000 0.295 41 T C 0.698 175.342 174.700 -0.094 0.000 1.044 41 T CA -0.230 61.816 62.100 -0.089 0.000 0.995 41 T CB 1.942 70.740 68.868 -0.117 0.000 1.072 41 T HN 0.562 nan 8.240 nan 0.000 0.473 42 A N 1.467 124.240 122.820 -0.078 0.000 1.908 42 A HA -0.071 4.253 4.320 0.006 0.000 0.218 42 A C 2.008 179.534 177.584 -0.096 0.000 1.181 42 A CA 1.983 53.977 52.037 -0.071 0.000 0.627 42 A CB -1.035 17.931 19.000 -0.057 0.000 0.818 42 A HN 0.937 nan 8.150 nan 0.000 0.445 43 E N 0.077 120.203 120.200 -0.123 0.000 2.077 43 E HA -0.151 4.202 4.350 0.006 0.000 0.193 43 E C 2.062 178.528 176.600 -0.223 0.000 0.989 43 E CA 1.640 57.945 56.400 -0.159 0.000 0.800 43 E CB -0.148 29.452 29.700 -0.167 0.000 0.746 43 E HN 0.655 nan 8.360 nan 0.000 0.452 44 K N 0.181 120.418 120.400 -0.272 0.000 2.057 44 K HA -0.040 4.284 4.320 0.006 0.000 0.206 44 K C 2.200 178.694 176.600 -0.175 0.000 1.050 44 K CA 1.030 57.125 56.287 -0.321 0.000 0.935 44 K CB -0.170 32.123 32.500 -0.346 0.000 0.715 44 K HN 0.101 nan 8.250 nan 0.000 0.439 45 I N 1.240 121.747 120.570 -0.105 0.000 2.163 45 I HA -0.295 3.879 4.170 0.006 0.000 0.243 45 I C 2.578 178.668 176.117 -0.045 0.000 1.085 45 I CA 1.368 62.659 61.300 -0.014 0.000 1.347 45 I CB -0.200 37.806 38.000 0.010 0.000 1.044 45 I HN 0.193 nan 8.210 nan 0.000 0.408 46 E N 1.177 121.321 120.200 -0.093 0.000 2.106 46 E HA -0.236 4.118 4.350 0.006 0.000 0.192 46 E C 1.986 178.493 176.600 -0.156 0.000 0.984 46 E CA 1.151 57.476 56.400 -0.125 0.000 0.806 46 E CB -0.267 29.371 29.700 -0.104 0.000 0.750 46 E HN 0.317 nan 8.360 nan 0.000 0.458 47 L N 0.055 121.185 121.223 -0.156 0.000 2.046 47 L HA 0.074 4.418 4.340 0.006 0.000 0.208 47 L C 2.181 178.965 176.870 -0.143 0.000 1.077 47 L CA 2.424 57.175 54.840 -0.149 0.000 0.747 47 L CB -1.123 40.784 42.059 -0.253 0.000 0.896 47 L HN 0.237 nan 8.230 nan 0.000 0.432 48 G N -0.682 108.019 108.800 -0.165 0.000 2.422 48 G HA2 -0.337 3.627 3.960 0.006 0.000 0.218 48 G HA3 -0.337 3.627 3.960 0.006 0.000 0.218 48 G C 1.712 176.422 174.900 -0.316 0.000 1.146 48 G CA 0.909 45.921 45.100 -0.148 0.000 0.769 48 G HN 0.489 nan 8.290 nan 0.000 0.547 49 K N 0.119 120.144 120.400 -0.625 0.000 2.025 49 K HA -0.024 4.300 4.320 0.006 0.000 0.207 49 K C 2.559 179.004 176.600 -0.260 0.000 1.049 49 K CA 1.239 56.889 56.287 -1.063 0.000 0.933 49 K CB -0.326 31.597 32.500 -0.962 0.000 0.714 49 K HN 0.131 nan 8.250 nan 0.000 0.438 50 V N 2.145 121.970 119.914 -0.148 0.000 2.250 50 V HA -0.313 3.810 4.120 0.006 0.000 0.250 50 V C 2.424 178.627 176.094 0.183 0.000 1.060 50 V CA 1.980 64.294 62.300 0.024 0.000 1.030 50 V CB -0.469 31.361 31.823 0.011 0.000 0.643 50 V HN 0.346 nan 8.190 nan 0.000 0.445 51 L N -1.496 119.818 121.223 0.152 0.000 2.017 51 L HA -0.198 4.146 4.340 0.006 0.000 0.208 51 L C 2.386 179.330 176.870 0.124 0.000 1.073 51 L CA 1.907 56.843 54.840 0.160 0.000 0.745 51 L CB -0.656 41.354 42.059 -0.081 0.000 0.894 51 L HN 0.324 nan 8.230 nan 0.000 0.432 52 F N 0.030 119.921 119.950 -0.099 0.000 2.154 52 F HA -0.264 4.267 4.527 0.006 0.000 0.301 52 F C 1.840 177.548 175.800 -0.153 0.000 1.087 52 F CA 1.624 59.548 58.000 -0.127 0.000 1.274 52 F CB -0.085 38.798 39.000 -0.196 0.000 1.009 52 F HN -0.083 nan 8.300 nan 0.000 0.485 53 F N -0.731 119.283 119.950 0.107 0.000 2.727 53 F HA 0.113 4.644 4.527 0.007 0.000 0.302 53 F C 0.551 176.396 175.800 0.075 0.000 1.097 53 F CA -0.121 57.907 58.000 0.046 0.000 1.330 53 F CB -0.174 38.763 39.000 -0.105 0.000 1.084 53 F HN -0.243 nan 8.300 nan 0.000 0.578 54 D N 1.988 122.538 120.400 0.249 0.000 2.347 54 D HA 0.131 4.774 4.640 0.006 0.000 0.235 54 D C -1.755 174.652 176.300 0.178 0.000 1.149 54 D CA -2.319 51.830 54.000 0.249 0.000 0.850 54 D CB 1.570 42.572 40.800 0.337 0.000 1.061 54 D HN -0.008 nan 8.370 nan 0.000 0.487 55 P HA 0.007 nan 4.420 nan 0.000 0.237 55 P C 0.854 178.214 177.300 0.100 0.000 1.178 55 P CA 0.317 63.481 63.100 0.106 0.000 0.766 55 P CB 0.420 32.179 31.700 0.099 0.000 0.876 56 R N -0.905 119.672 120.500 0.127 0.000 2.299 56 R HA 0.194 4.537 4.340 0.006 0.000 0.197 56 R C 1.810 178.167 176.300 0.094 0.000 0.971 56 R CA 0.434 56.599 56.100 0.109 0.000 1.030 56 R CB -0.400 29.980 30.300 0.132 0.000 0.932 56 R HN 0.094 nan 8.270 nan 0.000 0.477 57 M N 0.386 120.056 119.600 0.116 0.000 2.659 57 M HA 0.026 4.510 4.480 0.006 0.000 0.243 57 M C 0.741 177.080 176.300 0.065 0.000 1.111 57 M CA 0.581 55.941 55.300 0.100 0.000 1.070 57 M CB -0.582 32.148 32.600 0.217 0.000 1.525 57 M HN -0.047 nan 8.290 nan 0.000 0.517 58 S N -1.387 114.346 115.700 0.055 0.000 2.651 58 S HA 0.415 4.889 4.470 0.006 0.000 0.291 58 S C 1.120 175.732 174.600 0.021 0.000 1.141 58 S CA -0.626 57.593 58.200 0.031 0.000 1.027 58 S CB 2.051 65.267 63.200 0.026 0.000 1.043 58 S HN 0.135 nan 8.310 nan 0.000 0.530 59 S N 1.648 117.354 115.700 0.010 0.000 2.359 59 S HA -0.135 4.339 4.470 0.006 0.000 0.224 59 S C 2.207 176.814 174.600 0.012 0.000 1.035 59 S CA 1.768 59.971 58.200 0.005 0.000 1.018 59 S CB -0.759 62.440 63.200 -0.001 0.000 0.876 59 S HN 0.992 nan 8.310 nan 0.000 0.448 60 S N 0.551 116.259 115.700 0.014 0.000 2.453 60 S HA 0.181 4.655 4.470 0.006 0.000 0.231 60 S C 1.668 176.283 174.600 0.025 0.000 1.005 60 S CA 1.037 59.247 58.200 0.017 0.000 0.949 60 S CB -0.578 62.631 63.200 0.015 0.000 0.774 60 S HN 0.896 nan 8.310 nan 0.000 0.510 61 G N 0.692 109.511 108.800 0.031 0.000 2.148 61 G HA2 -0.218 3.746 3.960 0.006 0.000 0.254 61 G HA3 -0.218 3.746 3.960 0.006 0.000 0.254 61 G C 0.423 175.352 174.900 0.049 0.000 0.981 61 G CA 0.543 45.669 45.100 0.044 0.000 0.670 61 G HN 0.543 nan 8.290 nan 0.000 0.528 62 L N -0.472 120.775 121.223 0.039 0.000 2.609 62 L HA 0.383 4.727 4.340 0.006 0.000 0.230 62 L C 0.444 177.337 176.870 0.037 0.000 1.087 62 L CA 0.095 54.959 54.840 0.040 0.000 0.874 62 L CB 0.218 42.295 42.059 0.030 0.000 1.114 62 L HN 0.118 nan 8.230 nan 0.000 0.488 63 I N 0.412 120.998 120.570 0.027 0.000 2.339 63 I HA 0.225 4.399 4.170 0.006 0.000 0.290 63 I C 0.390 176.508 176.117 0.002 0.000 0.994 63 I CA 0.036 61.340 61.300 0.007 0.000 1.191 63 I CB 1.221 39.218 38.000 -0.006 0.000 1.343 63 I HN 0.016 nan 8.210 nan 0.000 0.458 64 S N 4.063 119.746 115.700 -0.027 0.000 2.726 64 S HA 0.366 4.840 4.470 0.006 0.000 0.308 64 S C 1.207 175.685 174.600 -0.204 0.000 1.115 64 S CA -0.666 57.490 58.200 -0.073 0.000 0.965 64 S CB 1.518 64.692 63.200 -0.044 0.000 1.145 64 S HN 0.657 nan 8.310 nan 0.000 0.532 65 C N 0.711 119.786 119.300 -0.376 0.000 2.398 65 C HA -0.099 4.365 4.460 0.006 0.000 0.276 65 C C 2.896 177.458 174.990 -0.713 0.000 1.222 65 C CA 1.471 60.138 59.018 -0.586 0.000 1.746 65 C CB -1.778 25.298 27.740 -1.106 0.000 2.039 65 C HN 1.070 nan 8.230 nan 0.000 0.470 66 Q N 1.661 120.879 119.800 -0.970 0.000 2.217 66 Q HA -0.201 4.143 4.340 0.006 0.000 0.209 66 Q C 1.820 177.727 176.000 -0.155 0.000 0.988 66 Q CA 2.804 58.323 55.803 -0.475 0.000 0.878 66 Q CB -0.828 27.564 28.738 -0.577 0.000 0.909 66 Q HN 0.671 nan 8.270 nan 0.000 0.424 67 T N -0.873 113.599 114.554 -0.137 0.000 2.635 67 T HA -0.193 4.161 4.350 0.006 0.000 0.267 67 T C 1.758 176.412 174.700 -0.077 0.000 1.040 67 T CA 1.605 63.669 62.100 -0.060 0.000 1.156 67 T CB -0.571 68.266 68.868 -0.050 0.000 0.863 67 T HN 0.461 nan 8.240 nan 0.000 0.430 68 C N 0.036 119.245 119.300 -0.153 0.000 2.674 68 C HA 0.148 4.611 4.460 0.006 0.000 0.276 68 C C 1.224 175.996 174.990 -0.363 0.000 1.300 68 C CA -0.428 58.432 59.018 -0.264 0.000 1.732 68 C CB -0.617 26.900 27.740 -0.372 0.000 2.076 68 C HN 0.575 nan 8.230 nan 0.000 0.548 69 H N 0.977 120.050 119.070 0.005 0.000 2.474 69 H HA 0.186 4.745 4.556 0.006 0.000 0.250 69 H C -0.080 175.332 175.328 0.140 0.000 1.307 69 H CA -0.217 55.885 56.048 0.089 0.000 1.058 69 H CB -0.465 29.392 29.762 0.158 0.000 1.693 69 H HN 0.332 nan 8.280 nan 0.000 0.552 70 N N 2.334 121.126 118.700 0.153 0.000 2.417 70 N HA -0.076 4.668 4.740 0.006 0.000 0.272 70 N C 1.614 177.221 175.510 0.162 0.000 1.304 70 N CA 0.152 53.289 53.050 0.145 0.000 0.906 70 N CB 0.952 39.499 38.487 0.099 0.000 1.135 70 N HN 0.250 nan 8.380 nan 0.000 0.483 71 V N 2.597 122.627 119.914 0.193 0.000 2.867 71 V HA -0.017 4.107 4.120 0.006 0.000 0.260 71 V C 1.756 177.924 176.094 0.123 0.000 1.099 71 V CA 1.902 64.288 62.300 0.143 0.000 1.122 71 V CB -0.832 31.089 31.823 0.164 0.000 0.708 71 V HN 0.558 nan 8.190 nan 0.000 0.490 72 G N -0.381 108.503 108.800 0.140 0.000 2.838 72 G HA2 0.231 4.195 3.960 0.006 0.000 0.210 72 G HA3 0.231 4.195 3.960 0.006 0.000 0.210 72 G C 0.949 175.898 174.900 0.080 0.000 1.153 72 G CA -0.027 45.138 45.100 0.109 0.000 0.778 72 G HN 0.523 nan 8.290 nan 0.000 0.539 73 L N 1.119 122.390 121.223 0.081 0.000 3.096 73 L HA 0.345 4.689 4.340 0.006 0.000 0.247 73 L C 1.421 178.322 176.870 0.052 0.000 1.321 73 L CA 0.023 54.901 54.840 0.063 0.000 1.044 73 L CB 0.367 42.464 42.059 0.064 0.000 1.434 73 L HN 0.249 nan 8.230 nan 0.000 0.533 74 G N -0.223 108.603 108.800 0.043 0.000 2.179 74 G HA2 -0.276 3.688 3.960 0.006 0.000 0.257 74 G HA3 -0.276 3.688 3.960 0.006 0.000 0.257 74 G C 0.930 175.853 174.900 0.039 0.000 1.010 74 G CA 0.328 45.445 45.100 0.028 0.000 0.736 74 G HN 0.822 nan 8.290 nan 0.000 0.513 75 G N -2.872 105.968 108.800 0.067 0.000 2.147 75 G HA2 0.156 4.120 3.960 0.006 0.000 0.244 75 G HA3 0.156 4.120 3.960 0.006 0.000 0.244 75 G C 0.872 175.875 174.900 0.172 0.000 1.005 75 G CA 1.458 46.624 45.100 0.110 0.000 0.713 75 G HN 2.438 nan 8.290 nan 0.000 0.515 76 V N -4.257 115.725 119.914 0.112 0.000 3.182 76 V HA 0.874 4.997 4.120 0.006 0.000 0.308 76 V C 0.582 176.693 176.094 0.028 0.000 1.240 76 V CA 0.172 62.514 62.300 0.070 0.000 1.063 76 V CB 1.875 33.724 31.823 0.044 0.000 1.076 76 V HN 0.215 nan 8.190 nan 0.000 0.446 77 D N -0.263 120.130 120.400 -0.012 0.000 2.379 77 D HA 0.259 4.903 4.640 0.006 0.000 0.208 77 D C 1.378 177.693 176.300 0.025 0.000 1.065 77 D CA 0.753 54.753 54.000 -0.001 0.000 0.848 77 D CB 0.292 41.075 40.800 -0.029 0.000 0.949 77 D HN 1.973 nan 8.370 nan 0.000 0.509 78 G N 0.415 109.221 108.800 0.010 0.000 2.179 78 G HA2 -0.247 3.717 3.960 0.006 0.000 0.257 78 G HA3 -0.247 3.717 3.960 0.006 0.000 0.257 78 G C -0.144 174.816 174.900 0.102 0.000 1.010 78 G CA 0.594 45.718 45.100 0.040 0.000 0.736 78 G HN 0.415 nan 8.290 nan 0.000 0.513 79 L N -1.425 119.816 121.223 0.029 0.000 2.341 79 L HA 0.442 4.786 4.340 0.006 0.000 0.267 79 L C -1.060 175.777 176.870 -0.055 0.000 1.009 79 L CA -2.588 52.294 54.840 0.070 0.000 0.819 79 L CB 1.763 43.861 42.059 0.064 0.000 1.323 79 L HN -0.157 nan 8.230 nan 0.000 0.425 80 P HA -0.104 nan 4.420 nan 0.000 0.212 80 P C 0.131 177.369 177.300 -0.104 0.000 1.178 80 P CA 1.323 64.342 63.100 -0.134 0.000 0.915 80 P CB 0.109 31.791 31.700 -0.030 0.000 0.788 81 T N -5.087 109.445 114.554 -0.038 0.000 2.864 81 T HA 0.688 5.042 4.350 0.006 0.000 0.299 81 T C -0.749 173.959 174.700 0.012 0.000 1.166 81 T CA -0.685 61.405 62.100 -0.017 0.000 1.007 81 T CB 2.048 70.906 68.868 -0.016 0.000 1.219 81 T HN 0.136 nan 8.240 nan 0.000 0.506 82 S N -0.011 115.710 115.700 0.036 0.000 2.625 82 S HA 0.748 5.222 4.470 0.006 0.000 0.271 82 S C -1.382 173.260 174.600 0.070 0.000 1.161 82 S CA -1.142 57.080 58.200 0.037 0.000 0.820 82 S CB 1.033 64.240 63.200 0.011 0.000 1.137 82 S HN 0.858 nan 8.310 nan 0.000 0.470 83 I N 1.451 122.053 120.570 0.054 0.000 2.390 83 I HA 0.529 4.702 4.170 0.006 0.000 0.283 83 I C 0.832 176.969 176.117 0.033 0.000 1.016 83 I CA -0.600 60.745 61.300 0.074 0.000 1.151 83 I CB 1.549 39.586 38.000 0.062 0.000 1.293 83 I HN 1.036 nan 8.210 nan 0.000 0.458 84 G N 5.035 113.856 108.800 0.034 0.000 2.815 84 G HA2 0.197 4.161 3.960 0.006 0.000 0.215 84 G HA3 0.197 4.161 3.960 0.006 0.000 0.215 84 G C 0.365 175.028 174.900 -0.396 0.000 1.054 84 G CA 0.072 45.064 45.100 -0.181 0.000 0.832 84 G HN 0.510 nan 8.290 nan 0.000 0.557 85 H N -0.683 118.505 119.070 0.198 0.000 2.679 85 H HA 0.333 4.893 4.556 0.006 0.000 0.360 85 H C 1.074 176.540 175.328 0.231 0.000 1.105 85 H CA -0.142 56.050 56.048 0.240 0.000 1.196 85 H CB 1.963 31.915 29.762 0.317 0.000 1.636 85 H HN 0.057 nan 8.280 nan 0.000 0.531 86 G N 0.806 109.794 108.800 0.314 0.000 2.479 86 G HA2 -0.267 3.696 3.960 0.006 0.000 0.220 86 G HA3 -0.267 3.696 3.960 0.006 0.000 0.220 86 G C 1.136 176.182 174.900 0.243 0.000 1.115 86 G CA 0.098 45.330 45.100 0.219 0.000 0.757 86 G HN 0.650 nan 8.290 nan 0.000 0.560 87 W N 1.209 122.603 121.300 0.157 0.000 2.595 87 W HA 0.216 4.879 4.660 0.005 0.000 0.257 87 W C 1.387 177.924 176.519 0.030 0.000 1.267 87 W CA -0.035 57.338 57.345 0.046 0.000 1.300 87 W CB 0.239 29.699 29.460 -0.001 0.000 1.120 87 W HN 0.141 nan 8.180 nan 0.000 0.618 88 Q N 1.117 121.074 119.800 0.261 0.000 2.311 88 Q HA -0.046 4.297 4.340 0.006 0.000 0.272 88 Q C 1.277 177.288 176.000 0.018 0.000 1.012 88 Q CA 0.191 56.102 55.803 0.181 0.000 0.891 88 Q CB 0.877 29.761 28.738 0.242 0.000 1.201 88 Q HN -0.129 nan 8.270 nan 0.000 0.391 89 K N 1.042 121.431 120.400 -0.018 0.000 2.243 89 K HA 0.104 4.428 4.320 0.006 0.000 0.201 89 K C 0.777 177.379 176.600 0.004 0.000 1.051 89 K CA 0.762 57.019 56.287 -0.050 0.000 0.970 89 K CB 0.289 32.752 32.500 -0.063 0.000 0.755 89 K HN 0.753 nan 8.250 nan 0.000 0.465 90 G N 0.457 109.288 108.800 0.051 0.000 2.634 90 G HA2 0.388 4.351 3.960 0.006 0.000 0.309 90 G HA3 0.388 4.351 3.960 0.006 0.000 0.309 90 G C -3.107 171.847 174.900 0.090 0.000 1.299 90 G CA -0.895 44.239 45.100 0.058 0.000 0.798 90 G HN -0.230 nan 8.290 nan 0.000 0.490 91 P HA 0.476 nan 4.420 nan 0.000 0.276 91 P C -0.670 176.675 177.300 0.076 0.000 1.230 91 P CA -0.157 62.986 63.100 0.072 0.000 0.776 91 P CB 0.861 32.586 31.700 0.042 0.000 0.888 92 R N 1.708 122.265 120.500 0.096 0.000 2.808 92 R HA 0.345 4.689 4.340 0.006 0.000 0.272 92 R C -0.186 176.153 176.300 0.065 0.000 0.995 92 R CA -0.921 55.212 56.100 0.056 0.000 0.917 92 R CB 1.370 31.780 30.300 0.184 0.000 1.217 92 R HN 0.478 nan 8.270 nan 0.000 0.471 93 N N 0.917 119.603 118.700 -0.023 0.000 2.468 93 N HA 0.054 4.798 4.740 0.006 0.000 0.265 93 N C -0.725 174.995 175.510 0.349 0.000 1.199 93 N CA 0.105 53.199 53.050 0.073 0.000 0.928 93 N CB 0.928 39.401 38.487 -0.023 0.000 1.059 93 N HN 0.561 nan 8.380 nan 0.000 0.467 94 A N 5.504 128.445 122.820 0.202 0.000 2.491 94 A HA 0.250 4.573 4.320 0.006 0.000 0.261 94 A C -2.004 175.740 177.584 0.268 0.000 1.101 94 A CA -1.046 51.116 52.037 0.207 0.000 0.772 94 A CB 0.040 19.005 19.000 -0.059 0.000 1.043 94 A HN 0.568 nan 8.150 nan 0.000 0.501 95 P HA 0.125 nan 4.420 nan 0.000 0.274 95 P C 0.219 177.629 177.300 0.183 0.000 1.231 95 P CA -0.109 63.077 63.100 0.143 0.000 0.790 95 P CB 0.586 32.230 31.700 -0.094 0.000 0.951 96 T N 1.384 115.990 114.554 0.086 0.000 2.916 96 T HA 0.052 4.406 4.350 0.006 0.000 0.303 96 T C 1.374 176.076 174.700 0.004 0.000 1.025 96 T CA -0.125 62.023 62.100 0.080 0.000 1.142 96 T CB -0.171 68.709 68.868 0.020 0.000 0.947 96 T HN 0.284 nan 8.240 nan 0.000 0.544 97 M N 5.024 124.624 119.600 0.001 0.000 2.394 97 M HA 0.249 4.733 4.480 0.006 0.000 0.264 97 M C 0.337 176.536 176.300 -0.169 0.000 1.073 97 M CA 1.055 56.271 55.300 -0.140 0.000 1.111 97 M CB -0.350 32.187 32.600 -0.106 0.000 1.401 97 M HN 0.582 nan 8.290 nan 0.000 0.448 98 L N 2.375 123.529 121.223 -0.114 0.000 2.534 98 L HA 0.015 4.358 4.340 0.006 0.000 0.271 98 L C 0.497 177.294 176.870 -0.122 0.000 1.178 98 L CA -0.186 54.577 54.840 -0.129 0.000 0.907 98 L CB -0.376 41.637 42.059 -0.078 0.000 1.164 98 L HN 0.501 nan 8.230 nan 0.000 0.482 99 N N 1.294 119.893 118.700 -0.167 0.000 2.863 99 N HA -0.258 4.486 4.740 0.006 0.000 0.245 99 N C 1.136 176.507 175.510 -0.231 0.000 1.001 99 N CA 1.174 54.133 53.050 -0.151 0.000 0.901 99 N CB -0.841 37.708 38.487 0.103 0.000 1.124 99 N HN 0.828 nan 8.380 nan 0.000 0.582 100 A N 0.607 123.274 122.820 -0.256 0.000 2.019 100 A HA -0.034 4.289 4.320 0.006 0.000 0.219 100 A C 2.262 179.667 177.584 -0.297 0.000 1.164 100 A CA 1.396 53.287 52.037 -0.243 0.000 0.644 100 A CB -0.294 18.560 19.000 -0.243 0.000 0.805 100 A HN 0.293 nan 8.150 nan 0.000 0.449 101 I N -1.069 119.232 120.570 -0.447 0.000 2.315 101 I HA -0.236 3.937 4.170 0.006 0.000 0.251 101 I C 1.432 177.308 176.117 -0.402 0.000 1.125 101 I CA 1.421 62.423 61.300 -0.498 0.000 1.392 101 I CB -0.335 37.258 38.000 -0.678 0.000 1.065 101 I HN 0.329 nan 8.210 nan 0.000 0.424 102 F N 0.247 120.145 119.950 -0.086 0.000 2.811 102 F HA 0.128 4.659 4.527 0.005 0.000 0.301 102 F C 0.786 176.541 175.800 -0.075 0.000 1.151 102 F CA -0.280 57.682 58.000 -0.063 0.000 1.412 102 F CB -1.270 37.709 39.000 -0.035 0.000 1.113 102 F HN 0.026 nan 8.300 nan 0.000 0.579 103 N N 0.801 119.506 118.700 0.010 0.000 2.414 103 N HA 0.291 5.034 4.740 0.006 0.000 0.256 103 N C 1.143 176.604 175.510 -0.082 0.000 1.029 103 N CA 0.256 53.272 53.050 -0.057 0.000 0.948 103 N CB 1.599 40.002 38.487 -0.139 0.000 1.102 103 N HN 0.087 nan 8.380 nan 0.000 0.496 104 A N 2.009 124.794 122.820 -0.059 0.000 1.968 104 A HA 0.125 4.449 4.320 0.006 0.000 0.217 104 A C 1.004 178.537 177.584 -0.086 0.000 1.169 104 A CA 0.888 52.893 52.037 -0.052 0.000 0.638 104 A CB -0.071 18.922 19.000 -0.011 0.000 0.812 104 A HN 0.641 nan 8.150 nan 0.000 0.446 105 A N -0.307 122.417 122.820 -0.160 0.000 2.289 105 A HA 0.548 4.871 4.320 0.006 0.000 0.298 105 A C 0.404 177.852 177.584 -0.226 0.000 1.208 105 A CA -0.404 51.501 52.037 -0.221 0.000 0.845 105 A CB 0.357 18.975 19.000 -0.637 0.000 1.125 105 A HN 0.480 nan 8.150 nan 0.000 0.517 106 Q N 1.065 120.748 119.800 -0.195 0.000 2.281 106 Q HA 0.278 4.621 4.340 0.006 0.000 0.215 106 Q C -1.129 174.463 176.000 -0.681 0.000 0.867 106 Q CA 0.380 55.882 55.803 -0.502 0.000 0.940 106 Q CB 0.715 29.013 28.738 -0.733 0.000 1.111 106 Q HN 0.728 nan 8.270 nan 0.000 0.513 107 F N -2.158 117.802 119.950 0.016 0.000 2.593 107 F HA 0.277 4.808 4.527 0.006 0.000 0.320 107 F C 0.268 176.213 175.800 0.242 0.000 1.060 107 F CA -1.298 56.772 58.000 0.117 0.000 0.940 107 F CB 0.760 39.835 39.000 0.125 0.000 1.268 107 F HN -0.102 nan 8.300 nan 0.000 0.475 108 W N 0.562 122.129 121.300 0.444 0.000 2.379 108 W HA -0.078 4.584 4.660 0.004 0.000 0.307 108 W C 0.267 176.985 176.519 0.330 0.000 1.200 108 W CA 1.466 59.040 57.345 0.382 0.000 1.297 108 W CB 0.269 29.958 29.460 0.381 0.000 1.140 108 W HN 0.481 nan 8.180 nan 0.000 0.507 109 D N -2.526 118.147 120.400 0.455 0.000 2.710 109 D HA 0.518 5.162 4.640 0.006 0.000 0.276 109 D C -0.364 175.804 176.300 -0.220 0.000 1.267 109 D CA -0.259 53.680 54.000 -0.102 0.000 0.772 109 D CB 1.217 41.640 40.800 -0.629 0.000 1.299 109 D HN 0.043 nan 8.370 nan 0.000 0.421 110 G N -0.290 108.043 108.800 -0.779 0.000 2.328 110 G HA2 0.408 4.372 3.960 0.006 0.000 0.295 110 G HA3 0.408 4.372 3.960 0.006 0.000 0.295 110 G C -1.531 172.712 174.900 -1.095 0.000 1.413 110 G CA -1.159 43.498 45.100 -0.738 0.000 0.817 110 G HN 0.498 nan 8.290 nan 0.000 0.546 111 R N 0.407 120.535 120.500 -0.620 0.000 2.401 111 R HA 0.472 4.816 4.340 0.006 0.000 0.299 111 R C 1.725 177.831 176.300 -0.322 0.000 1.064 111 R CA 0.650 56.517 56.100 -0.388 0.000 1.000 111 R CB 1.096 31.300 30.300 -0.161 0.000 0.973 111 R HN 0.795 nan 8.270 nan 0.000 0.438 112 A N 4.006 126.655 122.820 -0.285 0.000 1.881 112 A HA -0.327 3.996 4.320 0.006 0.000 0.219 112 A C 2.045 179.534 177.584 -0.158 0.000 1.215 112 A CA 2.366 54.269 52.037 -0.223 0.000 0.648 112 A CB -0.975 17.947 19.000 -0.131 0.000 0.832 112 A HN 0.842 nan 8.150 nan 0.000 0.455 113 A N -1.252 121.505 122.820 -0.105 0.000 2.172 113 A HA -0.057 4.266 4.320 0.006 0.000 0.216 113 A C 1.525 179.074 177.584 -0.058 0.000 1.154 113 A CA 1.878 53.876 52.037 -0.066 0.000 0.701 113 A CB -0.457 18.516 19.000 -0.045 0.000 0.789 113 A HN 0.540 nan 8.150 nan 0.000 0.465 114 D N -0.477 119.877 120.400 -0.077 0.000 2.262 114 D HA 0.067 4.710 4.640 0.006 0.000 0.212 114 D C 1.810 178.117 176.300 0.012 0.000 0.964 114 D CA 0.471 54.451 54.000 -0.032 0.000 0.875 114 D CB -0.259 40.505 40.800 -0.061 0.000 0.996 114 D HN 0.390 nan 8.370 nan 0.000 0.497 115 L N 0.930 122.114 121.223 -0.066 0.000 2.131 115 L HA -0.091 4.252 4.340 0.006 0.000 0.210 115 L C 2.409 179.235 176.870 -0.073 0.000 1.092 115 L CA 0.851 55.623 54.840 -0.113 0.000 0.759 115 L CB -0.488 41.318 42.059 -0.422 0.000 0.903 115 L HN -0.036 nan 8.230 nan 0.000 0.435 116 A N -0.149 122.628 122.820 -0.071 0.000 1.863 116 A HA -0.284 4.040 4.320 0.006 0.000 0.218 116 A C 1.739 179.324 177.584 0.001 0.000 1.233 116 A CA 1.816 53.838 52.037 -0.026 0.000 0.655 116 A CB -0.528 18.456 19.000 -0.027 0.000 0.839 116 A HN 0.401 nan 8.150 nan 0.000 0.454 117 E N 0.006 120.211 120.200 0.007 0.000 2.360 117 E HA 0.276 4.630 4.350 0.006 0.000 0.253 117 E C -0.764 175.855 176.600 0.032 0.000 1.189 117 E CA -0.190 56.221 56.400 0.018 0.000 1.252 117 E CB -0.055 29.655 29.700 0.017 0.000 1.408 117 E HN 0.448 nan 8.360 nan 0.000 0.464 118 Q N 0.543 120.359 119.800 0.026 0.000 2.269 118 Q HA 0.447 4.791 4.340 0.006 0.000 0.263 118 Q C -0.940 175.066 176.000 0.010 0.000 0.983 118 Q CA -0.316 55.500 55.803 0.021 0.000 0.777 118 Q CB 1.625 30.358 28.738 -0.008 0.000 1.273 118 Q HN 0.186 nan 8.270 nan 0.000 0.440 119 A N 4.162 126.990 122.820 0.013 0.000 1.920 119 A HA 0.303 4.627 4.320 0.006 0.000 0.209 119 A C 0.219 177.799 177.584 -0.006 0.000 1.229 119 A CA 0.344 52.386 52.037 0.009 0.000 0.671 119 A CB 0.112 19.124 19.000 0.019 0.000 0.886 119 A HN 0.558 nan 8.150 nan 0.000 0.461 120 K N 0.380 120.782 120.400 0.003 0.000 2.237 120 K HA 0.432 4.756 4.320 0.006 0.000 0.270 120 K C 0.713 177.275 176.600 -0.063 0.000 1.015 120 K CA 0.212 56.497 56.287 -0.003 0.000 0.949 120 K CB 0.903 33.433 32.500 0.051 0.000 0.976 120 K HN 0.350 nan 8.250 nan 0.000 0.472 121 G N 1.925 110.636 108.800 -0.148 0.000 2.535 121 G HA2 0.092 4.055 3.960 0.006 0.000 0.282 121 G HA3 0.092 4.055 3.960 0.006 0.000 0.282 121 G C -1.750 172.967 174.900 -0.304 0.000 1.350 121 G CA -1.057 43.807 45.100 -0.394 0.000 1.039 121 G HN 0.385 nan 8.290 nan 0.000 0.509 122 P HA -0.089 nan 4.420 nan 0.000 0.216 122 P C 2.049 179.345 177.300 -0.006 0.000 1.150 122 P CA 0.651 63.600 63.100 -0.252 0.000 0.837 122 P CB 0.037 31.332 31.700 -0.674 0.000 0.786 123 V N -0.620 119.304 119.914 0.016 0.000 2.407 123 V HA -0.232 3.892 4.120 0.006 0.000 0.248 123 V C 2.219 178.550 176.094 0.394 0.000 1.055 123 V CA 1.885 64.351 62.300 0.277 0.000 1.049 123 V CB -1.000 30.930 31.823 0.179 0.000 0.662 123 V HN 0.219 nan 8.190 nan 0.000 0.455 124 Q N -1.001 118.969 119.800 0.283 0.000 2.316 124 Q HA 0.375 4.719 4.340 0.006 0.000 0.235 124 Q C 1.077 177.220 176.000 0.237 0.000 0.863 124 Q CA 0.322 56.321 55.803 0.327 0.000 0.939 124 Q CB 0.465 29.360 28.738 0.261 0.000 1.108 124 Q HN 0.568 nan 8.270 nan 0.000 0.522 125 A N 0.946 123.894 122.820 0.214 0.000 2.540 125 A HA 0.311 4.634 4.320 0.006 0.000 0.264 125 A C 1.239 179.012 177.584 0.316 0.000 1.080 125 A CA 1.099 53.260 52.037 0.208 0.000 0.776 125 A CB -0.795 18.269 19.000 0.106 0.000 1.011 125 A HN 0.537 nan 8.150 nan 0.000 0.514 126 G N 2.001 110.958 108.800 0.261 0.000 3.909 126 G HA2 -0.263 3.701 3.960 0.006 0.000 0.218 126 G HA3 -0.263 3.701 3.960 0.006 0.000 0.218 126 G C 0.788 175.749 174.900 0.101 0.000 1.404 126 G CA 0.359 45.581 45.100 0.205 0.000 0.905 126 G HN 1.811 nan 8.290 nan 0.000 0.589 131 N N 0.724 119.368 118.700 -0.093 0.000 2.333 131 N HA 0.010 4.754 4.740 0.006 0.000 0.178 131 N C 2.036 177.464 175.510 -0.136 0.000 1.018 131 N CA 1.101 54.093 53.050 -0.097 0.000 0.882 131 N CB -0.275 38.171 38.487 -0.068 0.000 0.984 131 N HN 0.868 nan 8.380 nan 0.000 0.434 132 T N 0.058 114.517 114.554 -0.158 0.000 2.620 132 T HA -0.159 4.195 4.350 0.006 0.000 0.267 132 T C -0.837 173.690 174.700 -0.289 0.000 1.044 132 T CA 1.321 63.303 62.100 -0.195 0.000 1.161 132 T CB -1.661 67.095 68.868 -0.186 0.000 0.862 132 T HN 0.051 nan 8.240 nan 0.000 0.438 133 P HA -0.068 nan 4.420 nan 0.000 0.214 133 P C 1.293 178.477 177.300 -0.193 0.000 1.163 133 P CA 1.633 64.424 63.100 -0.515 0.000 0.889 133 P CB -0.310 31.063 31.700 -0.545 0.000 0.790 134 D N -1.127 119.176 120.400 -0.161 0.000 2.116 134 D HA -0.178 4.466 4.640 0.006 0.000 0.193 134 D C 2.137 178.378 176.300 -0.098 0.000 0.998 134 D CA 1.115 55.052 54.000 -0.106 0.000 0.836 134 D CB -0.612 40.135 40.800 -0.088 0.000 0.951 134 D HN 0.122 nan 8.370 nan 0.000 0.449 135 Q N 0.199 119.936 119.800 -0.104 0.000 2.124 135 Q HA -0.073 4.270 4.340 0.006 0.000 0.202 135 Q C 2.446 178.389 176.000 -0.095 0.000 0.977 135 Q CA 0.435 56.187 55.803 -0.086 0.000 0.850 135 Q CB -0.391 28.302 28.738 -0.077 0.000 0.901 135 Q HN 0.227 nan 8.270 nan 0.000 0.429 136 V N 0.012 119.851 119.914 -0.125 0.000 2.307 136 V HA -0.196 3.928 4.120 0.006 0.000 0.245 136 V C 2.449 178.439 176.094 -0.173 0.000 1.045 136 V CA 1.255 63.456 62.300 -0.165 0.000 1.024 136 V CB -0.521 31.151 31.823 -0.252 0.000 0.651 136 V HN 0.090 nan 8.190 nan 0.000 0.449 137 V N -0.353 119.475 119.914 -0.144 0.000 2.295 137 V HA -0.271 3.852 4.120 0.006 0.000 0.246 137 V C 2.441 178.450 176.094 -0.142 0.000 1.049 137 V CA 2.038 64.239 62.300 -0.164 0.000 1.024 137 V CB -0.656 31.095 31.823 -0.121 0.000 0.648 137 V HN 0.515 nan 8.190 nan 0.000 0.447 138 K N -0.369 119.971 120.400 -0.101 0.000 2.063 138 K HA -0.173 4.151 4.320 0.006 0.000 0.208 138 K C 2.233 178.797 176.600 -0.060 0.000 1.048 138 K CA 1.960 58.204 56.287 -0.072 0.000 0.928 138 K CB -0.462 32.006 32.500 -0.054 0.000 0.713 138 K HN 0.487 nan 8.250 nan 0.000 0.442 139 T N 1.861 116.376 114.554 -0.064 0.000 2.652 139 T HA -0.143 4.211 4.350 0.006 0.000 0.267 139 T C 1.915 176.586 174.700 -0.049 0.000 1.039 139 T CA 1.392 63.469 62.100 -0.038 0.000 1.153 139 T CB -0.271 68.576 68.868 -0.036 0.000 0.863 139 T HN 0.142 nan 8.240 nan 0.000 0.428 140 I N 1.636 122.111 120.570 -0.159 0.000 2.118 140 I HA -0.247 3.926 4.170 0.006 0.000 0.241 140 I C 2.435 178.512 176.117 -0.067 0.000 1.070 140 I CA 1.203 62.356 61.300 -0.245 0.000 1.327 140 I CB -0.531 37.200 38.000 -0.447 0.000 1.034 140 I HN 0.185 nan 8.210 nan 0.000 0.405 141 N N 0.703 119.346 118.700 -0.094 0.000 2.348 141 N HA -0.141 4.603 4.740 0.006 0.000 0.185 141 N C 1.936 177.456 175.510 0.016 0.000 1.019 141 N CA 1.655 54.679 53.050 -0.045 0.000 0.880 141 N CB -0.300 38.149 38.487 -0.064 0.000 0.965 141 N HN 0.448 nan 8.380 nan 0.000 0.437 142 S N -0.765 114.952 115.700 0.029 0.000 2.522 142 S HA 0.080 4.554 4.470 0.006 0.000 0.227 142 S C 0.740 175.388 174.600 0.080 0.000 0.986 142 S CA 0.123 58.350 58.200 0.045 0.000 0.929 142 S CB -0.048 63.174 63.200 0.037 0.000 0.769 142 S HN 0.130 nan 8.310 nan 0.000 0.529 143 M N 1.313 120.993 119.600 0.133 0.000 2.078 143 M HA 0.397 4.880 4.480 0.006 0.000 0.320 143 M C -2.483 173.910 176.300 0.155 0.000 0.969 143 M CA -2.148 53.246 55.300 0.157 0.000 0.929 143 M CB 1.981 34.726 32.600 0.242 0.000 1.504 143 M HN -0.148 nan 8.290 nan 0.000 0.419 144 P HA -0.149 nan 4.420 nan 0.000 0.218 144 P C 0.693 178.050 177.300 0.095 0.000 1.148 144 P CA 1.313 64.465 63.100 0.087 0.000 0.822 144 P CB 0.252 31.986 31.700 0.056 0.000 0.784 145 E N -1.920 118.317 120.200 0.061 0.000 2.110 145 E HA -0.208 4.146 4.350 0.006 0.000 0.193 145 E C 1.757 178.396 176.600 0.065 0.000 0.988 145 E CA 0.985 57.395 56.400 0.018 0.000 0.804 145 E CB -0.501 29.157 29.700 -0.069 0.000 0.745 145 E HN 0.312 nan 8.360 nan 0.000 0.458 146 Y N 0.457 120.839 120.300 0.136 0.000 2.145 146 Y HA -0.222 4.332 4.550 0.006 0.000 0.286 146 Y C 2.342 178.423 175.900 0.301 0.000 1.145 146 Y CA 0.734 58.976 58.100 0.237 0.000 1.148 146 Y CB -0.652 37.940 38.460 0.221 0.000 0.981 146 Y HN -0.115 nan 8.280 nan 0.000 0.507 147 V N 0.071 120.193 119.914 0.346 0.000 2.332 147 V HA -0.315 3.809 4.120 0.006 0.000 0.248 147 V C 2.330 178.571 176.094 0.245 0.000 1.055 147 V CA 2.274 64.714 62.300 0.234 0.000 1.038 147 V CB -0.583 31.314 31.823 0.123 0.000 0.651 147 V HN 0.425 nan 8.190 nan 0.000 0.450 148 E N 0.191 120.505 120.200 0.190 0.000 2.047 148 E HA -0.218 4.135 4.350 0.006 0.000 0.191 148 E C 2.286 178.980 176.600 0.157 0.000 0.987 148 E CA 1.341 57.825 56.400 0.139 0.000 0.799 148 E CB -0.189 29.562 29.700 0.085 0.000 0.752 148 E HN 0.551 nan 8.360 nan 0.000 0.449 149 A N 0.455 123.386 122.820 0.184 0.000 1.908 149 A HA -0.177 4.147 4.320 0.006 0.000 0.218 149 A C 1.942 179.625 177.584 0.166 0.000 1.181 149 A CA 1.316 53.437 52.037 0.140 0.000 0.627 149 A CB -0.935 18.147 19.000 0.136 0.000 0.818 149 A HN 0.350 nan 8.150 nan 0.000 0.445 150 F N 0.155 120.228 119.950 0.204 0.000 2.171 150 F HA -0.113 4.418 4.527 0.006 0.000 0.300 150 F C 2.329 178.292 175.800 0.272 0.000 1.090 150 F CA 1.914 60.090 58.000 0.294 0.000 1.293 150 F CB -0.098 39.058 39.000 0.261 0.000 1.013 150 F HN 0.138 nan 8.300 nan 0.000 0.486 151 K N -0.255 120.352 120.400 0.345 0.000 2.097 151 K HA -0.112 4.212 4.320 0.006 0.000 0.206 151 K C 2.262 178.947 176.600 0.141 0.000 1.049 151 K CA 1.168 57.590 56.287 0.225 0.000 0.933 151 K CB -0.408 32.188 32.500 0.159 0.000 0.717 151 K HN 0.225 nan 8.250 nan 0.000 0.442 152 A N 1.215 124.087 122.820 0.087 0.000 1.929 152 A HA -0.006 4.318 4.320 0.006 0.000 0.216 152 A C 2.289 179.826 177.584 -0.080 0.000 1.176 152 A CA 1.573 53.614 52.037 0.007 0.000 0.628 152 A CB -0.446 18.549 19.000 -0.007 0.000 0.816 152 A HN 0.306 nan 8.150 nan 0.000 0.444 153 A N -1.399 121.327 122.820 -0.157 0.000 1.930 153 A HA 0.305 4.629 4.320 0.006 0.000 0.215 153 A C 0.550 177.718 177.584 -0.693 0.000 1.176 153 A CA 0.554 52.297 52.037 -0.489 0.000 0.632 153 A CB -0.257 18.329 19.000 -0.690 0.000 0.819 153 A HN 0.407 nan 8.150 nan 0.000 0.445 154 F N 0.088 120.052 119.950 0.023 0.000 2.438 154 F HA 0.313 4.844 4.527 0.006 0.000 0.315 154 F C -1.609 174.223 175.800 0.053 0.000 1.258 154 F CA -2.211 55.817 58.000 0.047 0.000 1.180 154 F CB 1.089 40.144 39.000 0.092 0.000 1.412 154 F HN 0.108 nan 8.300 nan 0.000 0.544 155 P HA -0.172 nan 4.420 nan 0.000 0.220 155 P C 0.682 178.041 177.300 0.099 0.000 1.148 155 P CA 1.457 64.610 63.100 0.088 0.000 0.803 155 P CB 0.443 32.165 31.700 0.036 0.000 0.782 156 E N -0.038 120.231 120.200 0.115 0.000 2.437 156 E HA 0.083 4.437 4.350 0.006 0.000 0.189 156 E C 0.108 176.767 176.600 0.098 0.000 1.054 156 E CA 0.157 56.612 56.400 0.092 0.000 0.874 156 E CB 0.146 29.892 29.700 0.078 0.000 1.011 156 E HN 0.409 nan 8.360 nan 0.000 0.474 157 E N -0.061 120.216 120.200 0.128 0.000 2.145 157 E HA 0.403 4.756 4.350 0.006 0.000 0.270 157 E C 0.479 177.133 176.600 0.089 0.000 0.906 157 E CA -0.220 56.244 56.400 0.107 0.000 0.761 157 E CB 1.379 31.159 29.700 0.134 0.000 1.116 157 E HN 0.011 nan 8.360 nan 0.000 0.408 158 A N 3.805 126.660 122.820 0.059 0.000 1.930 158 A HA -0.116 4.208 4.320 0.006 0.000 0.217 158 A C 0.992 178.602 177.584 0.042 0.000 1.175 158 A CA 1.501 53.566 52.037 0.047 0.000 0.627 158 A CB -0.014 19.006 19.000 0.033 0.000 0.815 158 A HN 0.586 nan 8.150 nan 0.000 0.443 159 D N -1.508 118.911 120.400 0.031 0.000 2.517 159 D HA 0.279 4.923 4.640 0.006 0.000 0.301 159 D C -1.842 174.457 176.300 -0.002 0.000 1.202 159 D CA -1.718 52.288 54.000 0.009 0.000 0.910 159 D CB 0.914 41.712 40.800 -0.003 0.000 1.021 159 D HN 0.153 nan 8.370 nan 0.000 0.499 160 P HA 0.028 nan 4.420 nan 0.000 0.239 160 P C 0.221 177.526 177.300 0.009 0.000 1.188 160 P CA 0.049 63.187 63.100 0.062 0.000 0.794 160 P CB 0.459 32.311 31.700 0.252 0.000 0.937 161 V N 2.408 122.231 119.914 -0.150 0.000 2.223 161 V HA 0.170 4.294 4.120 0.006 0.000 0.249 161 V C 0.776 176.699 176.094 -0.285 0.000 1.233 161 V CA 0.214 62.209 62.300 -0.508 0.000 1.131 161 V CB -0.935 30.541 31.823 -0.577 0.000 1.298 161 V HN 0.265 nan 8.190 nan 0.000 0.498 162 T N -0.794 113.659 114.554 -0.167 0.000 2.916 162 T HA 0.510 4.864 4.350 0.006 0.000 0.292 162 T C 0.496 175.219 174.700 0.038 0.000 1.064 162 T CA -0.576 61.492 62.100 -0.054 0.000 1.011 162 T CB 1.758 70.605 68.868 -0.034 0.000 1.152 162 T HN 0.089 nan 8.240 nan 0.000 0.510 163 F N 1.089 121.013 119.950 -0.044 0.000 2.186 163 F HA -0.001 4.530 4.527 0.006 0.000 0.299 163 F C 1.718 177.599 175.800 0.135 0.000 1.090 163 F CA 1.598 59.605 58.000 0.011 0.000 1.307 163 F CB -0.354 38.613 39.000 -0.055 0.000 1.019 163 F HN 0.610 nan 8.300 nan 0.000 0.489 164 D N 0.099 120.586 120.400 0.145 0.000 2.123 164 D HA -0.199 4.445 4.640 0.006 0.000 0.196 164 D C 1.892 178.174 176.300 -0.028 0.000 0.992 164 D CA 1.350 55.386 54.000 0.060 0.000 0.833 164 D CB -0.540 40.287 40.800 0.044 0.000 0.954 164 D HN 0.256 nan 8.370 nan 0.000 0.455 165 N N -0.077 118.563 118.700 -0.099 0.000 2.188 165 N HA -0.115 4.628 4.740 0.006 0.000 0.184 165 N C 1.609 177.170 175.510 0.085 0.000 1.018 165 N CA 0.234 53.120 53.050 -0.273 0.000 0.858 165 N CB -0.556 37.491 38.487 -0.734 0.000 0.989 165 N HN 0.219 nan 8.380 nan 0.000 0.426 166 F N 1.655 121.633 119.950 0.048 0.000 2.091 166 F HA -0.226 4.304 4.527 0.006 0.000 0.299 166 F C 2.113 177.831 175.800 -0.137 0.000 1.103 166 F CA 1.797 59.797 58.000 0.001 0.000 1.228 166 F CB -0.289 38.585 39.000 -0.211 0.000 0.984 166 F HN 0.052 nan 8.300 nan 0.000 0.477 167 A N 0.328 123.094 122.820 -0.089 0.000 1.897 167 A HA 0.038 4.361 4.320 0.006 0.000 0.215 167 A C 2.377 179.916 177.584 -0.074 0.000 1.181 167 A CA 1.439 53.393 52.037 -0.138 0.000 0.620 167 A CB -1.534 17.433 19.000 -0.055 0.000 0.821 167 A HN 0.542 nan 8.150 nan 0.000 0.443 168 A N -0.050 122.776 122.820 0.009 0.000 1.933 168 A HA 0.147 4.471 4.320 0.006 0.000 0.218 168 A C 2.463 180.108 177.584 0.103 0.000 1.175 168 A CA 2.087 54.178 52.037 0.090 0.000 0.628 168 A CB -0.891 18.226 19.000 0.195 0.000 0.814 168 A HN 0.985 nan 8.150 nan 0.000 0.444 169 A N -0.123 122.766 122.820 0.116 0.000 1.897 169 A HA -0.002 4.321 4.320 0.006 0.000 0.215 169 A C 2.093 179.649 177.584 -0.047 0.000 1.181 169 A CA 1.340 53.383 52.037 0.011 0.000 0.620 169 A CB -0.569 18.392 19.000 -0.066 0.000 0.821 169 A HN 0.475 nan 8.150 nan 0.000 0.443 170 I N -0.459 120.042 120.570 -0.115 0.000 2.208 170 I HA -0.282 3.892 4.170 0.006 0.000 0.245 170 I C 2.517 178.636 176.117 0.004 0.000 1.097 170 I CA 1.851 63.123 61.300 -0.046 0.000 1.363 170 I CB -0.322 37.577 38.000 -0.168 0.000 1.051 170 I HN 0.518 nan 8.210 nan 0.000 0.413 171 E N 0.597 120.770 120.200 -0.046 0.000 2.160 171 E HA -0.258 4.096 4.350 0.006 0.000 0.195 171 E C 2.225 178.778 176.600 -0.077 0.000 0.991 171 E CA 1.129 57.487 56.400 -0.070 0.000 0.810 171 E CB 0.107 29.771 29.700 -0.060 0.000 0.742 171 E HN 0.493 nan 8.360 nan 0.000 0.466 172 Q N -0.497 119.280 119.800 -0.039 0.000 2.046 172 Q HA -0.158 4.186 4.340 0.006 0.000 0.200 172 Q C 2.114 178.094 176.000 -0.034 0.000 0.975 172 Q CA 1.181 56.956 55.803 -0.047 0.000 0.836 172 Q CB -0.276 28.433 28.738 -0.047 0.000 0.896 172 Q HN 0.352 nan 8.270 nan 0.000 0.428 173 F N 2.413 122.272 119.950 -0.153 0.000 2.134 173 F HA -0.210 4.320 4.527 0.006 0.000 0.299 173 F C 2.294 177.960 175.800 -0.223 0.000 1.097 173 F CA 1.860 59.752 58.000 -0.180 0.000 1.264 173 F CB -0.296 38.593 39.000 -0.183 0.000 1.001 173 F HN 0.127 nan 8.300 nan 0.000 0.479 174 E N 0.437 120.428 120.200 -0.349 0.000 2.130 174 E HA -0.256 4.098 4.350 0.006 0.000 0.196 174 E C 2.130 178.462 176.600 -0.446 0.000 0.998 174 E CA 1.223 57.342 56.400 -0.467 0.000 0.806 174 E CB -0.438 29.092 29.700 -0.283 0.000 0.738 174 E HN 0.451 nan 8.360 nan 0.000 0.459 175 A N 0.567 123.190 122.820 -0.329 0.000 2.125 175 A HA -0.131 4.193 4.320 0.006 0.000 0.219 175 A C 2.269 179.688 177.584 -0.275 0.000 1.156 175 A CA 1.827 53.686 52.037 -0.298 0.000 0.671 175 A CB -0.779 18.105 19.000 -0.193 0.000 0.794 175 A HN 0.524 nan 8.150 nan 0.000 0.459 176 T N -2.857 111.506 114.554 -0.318 0.000 3.065 176 T HA 0.263 4.617 4.350 0.006 0.000 0.252 176 T C 0.761 175.261 174.700 -0.333 0.000 1.099 176 T CA 0.078 62.016 62.100 -0.270 0.000 1.063 176 T CB -0.351 68.390 68.868 -0.212 0.000 0.948 176 T HN 0.243 nan 8.240 nan 0.000 0.506 177 L N 3.065 124.009 121.223 -0.464 0.000 2.727 177 L HA 0.475 4.818 4.340 0.006 0.000 0.237 177 L C 0.055 176.759 176.870 -0.275 0.000 1.370 177 L CA -0.616 53.972 54.840 -0.421 0.000 1.248 177 L CB -0.653 41.057 42.059 -0.581 0.000 1.556 177 L HN 0.475 nan 8.230 nan 0.000 0.420 178 I N -2.307 118.153 120.570 -0.185 0.000 2.648 178 I HA 0.570 4.744 4.170 0.006 0.000 0.304 178 I C 0.360 176.458 176.117 -0.032 0.000 1.009 178 I CA -0.459 60.793 61.300 -0.079 0.000 1.114 178 I CB 2.237 40.237 38.000 0.000 0.000 1.293 178 I HN 0.080 nan 8.210 nan 0.000 0.449 179 T N 1.834 116.394 114.554 0.010 0.000 3.331 179 T HA 0.500 4.854 4.350 0.006 0.000 0.381 179 T C -2.322 172.389 174.700 0.018 0.000 1.656 179 T CA -1.675 60.424 62.100 -0.002 0.000 1.453 179 T CB 0.167 69.023 68.868 -0.020 0.000 1.066 179 T HN 0.524 nan 8.240 nan 0.000 0.655 180 P HA 0.225 nan 4.420 nan 0.000 0.274 180 P C -0.069 177.236 177.300 0.009 0.000 1.260 180 P CA -0.101 63.013 63.100 0.023 0.000 0.793 180 P CB 0.357 32.067 31.700 0.017 0.000 1.048 181 N N -3.085 115.619 118.700 0.007 0.000 2.741 181 N HA -0.139 4.604 4.740 0.006 0.000 0.250 181 N C 0.194 175.703 175.510 -0.001 0.000 1.115 181 N CA 1.101 54.150 53.050 -0.002 0.000 0.724 181 N CB -2.464 36.019 38.487 -0.006 0.000 1.090 181 N HN 0.661 nan 8.380 nan 0.000 0.558 182 S N -1.153 114.549 115.700 0.004 0.000 2.572 182 S HA 0.456 4.930 4.470 0.006 0.000 0.267 182 S C 1.740 176.351 174.600 0.018 0.000 1.361 182 S CA 0.049 58.247 58.200 -0.003 0.000 1.009 182 S CB 1.306 64.496 63.200 -0.016 0.000 0.888 182 S HN 0.412 nan 8.310 nan 0.000 0.553 183 A N 1.515 124.343 122.820 0.013 0.000 1.940 183 A HA -0.018 4.305 4.320 0.006 0.000 0.219 183 A C 1.823 179.473 177.584 0.109 0.000 1.176 183 A CA 1.749 53.813 52.037 0.045 0.000 0.631 183 A CB -1.129 17.885 19.000 0.023 0.000 0.814 183 A HN 1.042 nan 8.150 nan 0.000 0.446 184 F N 1.284 121.228 119.950 -0.009 0.000 2.146 184 F HA -0.140 4.391 4.527 0.007 0.000 0.298 184 F C 1.608 177.506 175.800 0.165 0.000 1.096 184 F CA 1.968 60.021 58.000 0.088 0.000 1.275 184 F CB -0.320 38.657 39.000 -0.038 0.000 1.008 184 F HN 0.222 nan 8.300 nan 0.000 0.480 185 D N 0.269 120.609 120.400 -0.101 0.000 2.117 185 D HA -0.141 4.502 4.640 0.006 0.000 0.197 185 D C 2.360 178.561 176.300 -0.164 0.000 0.987 185 D CA 1.346 55.239 54.000 -0.178 0.000 0.829 185 D CB -0.270 40.527 40.800 -0.004 0.000 0.961 185 D HN 0.361 nan 8.370 nan 0.000 0.460 186 R N -0.569 119.890 120.500 -0.068 0.000 2.115 186 R HA -0.050 4.294 4.340 0.006 0.000 0.226 186 R C 2.198 178.466 176.300 -0.053 0.000 1.100 186 R CA 0.464 56.536 56.100 -0.047 0.000 0.980 186 R CB -0.417 29.880 30.300 -0.006 0.000 0.875 186 R HN 0.201 nan 8.270 nan 0.000 0.445 187 F N 1.779 121.638 119.950 -0.151 0.000 2.075 187 F HA -0.213 4.318 4.527 0.006 0.000 0.297 187 F C 2.016 177.708 175.800 -0.181 0.000 1.113 187 F CA 1.233 59.153 58.000 -0.133 0.000 1.218 187 F CB -0.440 38.508 39.000 -0.087 0.000 0.984 187 F HN -0.117 nan 8.300 nan 0.000 0.472 188 L N 1.044 122.035 121.223 -0.387 0.000 2.021 188 L HA -0.207 4.137 4.340 0.006 0.000 0.215 188 L C 2.541 179.214 176.870 -0.327 0.000 1.074 188 L CA 2.228 56.820 54.840 -0.413 0.000 0.760 188 L CB -1.411 40.375 42.059 -0.455 0.000 0.889 188 L HN 0.259 nan 8.230 nan 0.000 0.433 189 A N -1.820 120.851 122.820 -0.248 0.000 2.070 189 A HA 0.205 4.528 4.320 0.006 0.000 0.220 189 A C 1.803 179.271 177.584 -0.193 0.000 1.159 189 A CA 1.408 53.340 52.037 -0.176 0.000 0.656 189 A CB -0.679 18.249 19.000 -0.121 0.000 0.800 189 A HN 0.805 nan 8.150 nan 0.000 0.453 190 G N -1.555 107.078 108.800 -0.278 0.000 2.370 190 G HA2 -0.093 3.871 3.960 0.006 0.000 0.174 190 G HA3 -0.093 3.871 3.960 0.006 0.000 0.174 190 G C -0.336 174.441 174.900 -0.204 0.000 1.002 190 G CA 0.181 45.129 45.100 -0.254 0.000 0.730 190 G HN 0.418 nan 8.290 nan 0.000 0.497 191 D N 1.193 121.493 120.400 -0.168 0.000 2.411 191 D HA 0.456 5.100 4.640 0.006 0.000 0.225 191 D C 1.062 177.389 176.300 0.045 0.000 1.156 191 D CA -0.521 53.448 54.000 -0.052 0.000 0.874 191 D CB 0.742 41.537 40.800 -0.008 0.000 1.034 191 D HN 0.027 nan 8.370 nan 0.000 0.502 192 D N 2.671 123.105 120.400 0.058 0.000 2.178 192 D HA -0.126 4.518 4.640 0.006 0.000 0.201 192 D C 1.517 177.943 176.300 0.210 0.000 0.980 192 D CA 0.893 55.018 54.000 0.208 0.000 0.842 192 D CB 0.074 40.950 40.800 0.127 0.000 0.948 192 D HN 0.518 nan 8.370 nan 0.000 0.472 193 A N 0.213 123.104 122.820 0.120 0.000 2.238 193 A HA 0.322 4.646 4.320 0.006 0.000 0.208 193 A C 2.077 179.714 177.584 0.089 0.000 1.177 193 A CA 0.909 52.999 52.037 0.087 0.000 0.804 193 A CB -0.191 18.840 19.000 0.052 0.000 0.823 193 A HN 0.165 nan 8.150 nan 0.000 0.482 194 A N -0.532 122.368 122.820 0.132 0.000 2.015 194 A HA 0.244 4.568 4.320 0.006 0.000 0.219 194 A C 1.097 178.735 177.584 0.090 0.000 1.163 194 A CA 0.836 52.941 52.037 0.112 0.000 0.646 194 A CB -0.226 18.861 19.000 0.144 0.000 0.806 194 A HN 0.531 nan 8.150 nan 0.000 0.448 195 M N -0.332 119.319 119.600 0.084 0.000 2.602 195 M HA 0.331 4.814 4.480 0.006 0.000 0.312 195 M C 0.254 176.552 176.300 -0.003 0.000 1.181 195 M CA -0.609 54.697 55.300 0.010 0.000 0.910 195 M CB 2.201 34.748 32.600 -0.089 0.000 1.723 195 M HN 0.264 nan 8.290 nan 0.000 0.459 196 T N -2.932 111.619 114.554 -0.006 0.000 2.788 196 T HA 0.155 4.509 4.350 0.006 0.000 0.287 196 T C 0.494 175.182 174.700 -0.020 0.000 1.007 196 T CA -0.602 61.495 62.100 -0.005 0.000 1.005 196 T CB 0.617 69.486 68.868 0.000 0.000 1.012 196 T HN 0.576 nan 8.240 nan 0.000 0.530 197 D N -0.168 120.226 120.400 -0.010 0.000 2.104 197 D HA -0.152 4.491 4.640 0.006 0.000 0.194 197 D C 2.052 178.342 176.300 -0.017 0.000 0.994 197 D CA 1.599 55.591 54.000 -0.014 0.000 0.830 197 D CB -0.385 40.414 40.800 -0.002 0.000 0.959 197 D HN 0.814 nan 8.370 nan 0.000 0.452 198 Q N 0.414 120.211 119.800 -0.005 0.000 2.124 198 Q HA -0.188 4.155 4.340 0.006 0.000 0.202 198 Q C 1.768 177.773 176.000 0.010 0.000 0.977 198 Q CA 1.371 57.176 55.803 0.003 0.000 0.850 198 Q CB 0.081 28.825 28.738 0.009 0.000 0.901 198 Q HN 0.329 nan 8.270 nan 0.000 0.429 199 E N 0.122 120.329 120.200 0.013 0.000 2.106 199 E HA -0.149 4.205 4.350 0.006 0.000 0.192 199 E C 2.000 178.610 176.600 0.016 0.000 0.984 199 E CA 1.045 57.481 56.400 0.061 0.000 0.806 199 E CB 0.119 29.854 29.700 0.058 0.000 0.750 199 E HN 0.286 nan 8.360 nan 0.000 0.458 200 K N 0.630 120.979 120.400 -0.085 0.000 2.057 200 K HA -0.095 4.229 4.320 0.006 0.000 0.207 200 K C 2.193 178.717 176.600 -0.127 0.000 1.049 200 K CA 0.836 57.017 56.287 -0.175 0.000 0.931 200 K CB -0.108 32.280 32.500 -0.187 0.000 0.714 200 K HN 0.018 nan 8.250 nan 0.000 0.440 201 R N 0.132 120.592 120.500 -0.068 0.000 2.105 201 R HA -0.125 4.219 4.340 0.006 0.000 0.239 201 R C 2.445 178.712 176.300 -0.055 0.000 1.135 201 R CA 1.458 57.531 56.100 -0.045 0.000 0.967 201 R CB -0.445 29.845 30.300 -0.016 0.000 0.861 201 R HN 0.347 nan 8.270 nan 0.000 0.442 202 G N 1.088 109.857 108.800 -0.052 0.000 2.394 202 G HA2 -0.224 3.740 3.960 0.006 0.000 0.215 202 G HA3 -0.224 3.740 3.960 0.006 0.000 0.215 202 G C 1.326 176.038 174.900 -0.314 0.000 1.165 202 G CA 0.147 45.223 45.100 -0.040 0.000 0.784 202 G HN 0.177 nan 8.290 nan 0.000 0.535 203 L N 0.597 121.414 121.223 -0.676 0.000 2.012 203 L HA -0.103 4.241 4.340 0.006 0.000 0.210 203 L C 2.694 179.363 176.870 -0.335 0.000 1.073 203 L CA 2.528 56.738 54.840 -1.050 0.000 0.748 203 L CB -0.946 40.685 42.059 -0.714 0.000 0.891 203 L HN 0.373 nan 8.230 nan 0.000 0.431 204 Q N -1.045 118.652 119.800 -0.171 0.000 2.061 204 Q HA -0.215 4.129 4.340 0.006 0.000 0.204 204 Q C 2.163 178.159 176.000 -0.006 0.000 0.984 204 Q CA 1.986 57.761 55.803 -0.046 0.000 0.846 204 Q CB -0.232 28.486 28.738 -0.034 0.000 0.902 204 Q HN 0.692 nan 8.270 nan 0.000 0.421 205 A N 0.080 122.894 122.820 -0.010 0.000 1.902 205 A HA -0.207 4.117 4.320 0.006 0.000 0.217 205 A C 1.852 179.473 177.584 0.062 0.000 1.181 205 A CA 1.271 53.322 52.037 0.022 0.000 0.623 205 A CB -1.034 17.981 19.000 0.025 0.000 0.818 205 A HN 0.573 nan 8.150 nan 0.000 0.443 206 F N 0.028 119.936 119.950 -0.071 0.000 2.120 206 F HA -0.241 4.291 4.527 0.008 0.000 0.300 206 F C 2.391 178.222 175.800 0.052 0.000 1.095 206 F CA 2.287 60.287 58.000 -0.000 0.000 1.249 206 F CB -0.122 38.855 39.000 -0.039 0.000 0.995 206 F HN 0.160 nan 8.300 nan 0.000 0.480 207 M N -0.375 119.369 119.600 0.241 0.000 2.248 207 M HA -0.104 4.380 4.480 0.006 0.000 0.265 207 M C 2.173 178.500 176.300 0.045 0.000 1.079 207 M CA 1.672 57.075 55.300 0.172 0.000 1.150 207 M CB -0.428 32.275 32.600 0.172 0.000 1.366 207 M HN 0.249 nan 8.290 nan 0.000 0.433 208 E N -0.177 120.039 120.200 0.027 0.000 2.158 208 E HA -0.117 4.237 4.350 0.006 0.000 0.191 208 E C 1.436 178.023 176.600 -0.022 0.000 0.982 208 E CA 1.684 58.084 56.400 0.001 0.000 0.823 208 E CB -0.510 29.193 29.700 0.004 0.000 0.766 208 E HN 0.448 nan 8.360 nan 0.000 0.468 209 T N -2.888 111.645 114.554 -0.036 0.000 3.148 209 T HA 0.328 4.681 4.350 0.006 0.000 0.253 209 T C 1.458 176.107 174.700 -0.084 0.000 1.134 209 T CA 0.275 62.342 62.100 -0.054 0.000 1.051 209 T CB 0.314 69.149 68.868 -0.054 0.000 0.959 209 T HN 0.470 nan 8.240 nan 0.000 0.525 210 G N -0.001 108.742 108.800 -0.095 0.000 2.157 210 G HA2 -0.313 3.651 3.960 0.006 0.000 0.239 210 G HA3 -0.313 3.651 3.960 0.006 0.000 0.239 210 G C 1.113 175.916 174.900 -0.161 0.000 0.982 210 G CA -0.064 44.972 45.100 -0.106 0.000 0.650 210 G HN 0.596 nan 8.290 nan 0.000 0.527 211 C N 0.928 120.048 119.300 -0.300 0.000 2.411 211 C HA -0.017 4.447 4.460 0.006 0.000 0.279 211 C C 3.221 178.082 174.990 -0.215 0.000 1.288 211 C CA 2.173 60.921 59.018 -0.450 0.000 1.764 211 C CB -1.483 25.457 27.740 -1.333 0.000 1.974 211 C HN 0.920 nan 8.230 nan 0.000 0.498 212 T N -0.076 114.417 114.554 -0.101 0.000 3.051 212 T HA -0.006 4.348 4.350 0.006 0.000 0.269 212 T C 1.775 176.560 174.700 0.142 0.000 1.127 212 T CA 1.244 63.430 62.100 0.144 0.000 1.107 212 T CB -0.357 68.556 68.868 0.076 0.000 0.898 212 T HN 0.559 nan 8.240 nan 0.000 0.517 213 A N 0.234 123.075 122.820 0.034 0.000 1.978 213 A HA -0.028 4.296 4.320 0.006 0.000 0.220 213 A C 2.491 180.168 177.584 0.154 0.000 1.170 213 A CA 1.563 53.623 52.037 0.038 0.000 0.636 213 A CB -1.010 17.974 19.000 -0.028 0.000 0.810 213 A HN 0.738 nan 8.150 nan 0.000 0.448 214 C N -3.016 116.321 119.300 0.061 0.000 3.095 214 C HA 0.274 4.737 4.460 0.006 0.000 0.472 214 C C 0.564 175.430 174.990 -0.207 0.000 1.348 214 C CA -0.564 58.393 59.018 -0.103 0.000 2.206 214 C CB -0.433 26.953 27.740 -0.590 0.000 3.088 214 C HN 0.584 nan 8.230 nan 0.000 0.599 215 H N 1.348 120.492 119.070 0.124 0.000 2.680 215 H HA 0.424 4.984 4.556 0.007 0.000 0.260 215 H C -0.821 174.697 175.328 0.318 0.000 1.328 215 H CA 0.222 56.384 56.048 0.189 0.000 1.269 215 H CB -0.181 29.853 29.762 0.454 0.000 1.446 215 H HN 0.607 nan 8.280 nan 0.000 0.527 216 Y N -0.531 119.924 120.300 0.257 0.000 2.705 216 Y HA 0.642 5.194 4.550 0.004 0.000 0.332 216 Y C 0.746 176.685 175.900 0.064 0.000 1.157 216 Y CA -0.928 57.227 58.100 0.093 0.000 1.091 216 Y CB 0.461 38.887 38.460 -0.057 0.000 1.301 216 Y HN 0.620 nan 8.280 nan 0.000 0.488 217 G N 0.046 109.006 108.800 0.266 0.000 2.698 217 G HA2 -0.242 3.722 3.960 0.006 0.000 0.233 217 G HA3 -0.242 3.722 3.960 0.006 0.000 0.233 217 G C 0.409 175.405 174.900 0.160 0.000 1.352 217 G CA 0.001 45.224 45.100 0.205 0.000 0.879 217 G HN 1.528 nan 8.290 nan 0.000 0.567 218 V N 0.257 120.230 119.914 0.098 0.000 2.469 218 V HA -0.116 4.008 4.120 0.006 0.000 0.251 218 V C 2.172 178.380 176.094 0.190 0.000 1.064 218 V CA 3.017 65.360 62.300 0.072 0.000 1.066 218 V CB -0.428 31.281 31.823 -0.190 0.000 0.667 218 V HN 0.649 nan 8.190 nan 0.000 0.461 219 N N -0.742 118.068 118.700 0.183 0.000 2.230 219 N HA 0.160 4.903 4.740 0.006 0.000 0.202 219 N C 0.041 175.753 175.510 0.336 0.000 1.119 219 N CA -0.088 53.098 53.050 0.227 0.000 0.851 219 N CB 0.095 38.668 38.487 0.144 0.000 0.990 219 N HN 0.396 nan 8.380 nan 0.000 0.497 220 F N -0.105 119.879 119.950 0.056 0.000 3.004 220 F HA -0.158 4.372 4.527 0.006 0.000 0.264 220 F C 1.195 177.097 175.800 0.170 0.000 0.979 220 F CA 0.929 59.006 58.000 0.128 0.000 0.896 220 F CB -1.522 37.422 39.000 -0.092 0.000 0.813 220 F HN 0.194 nan 8.300 nan 0.000 0.804 221 G N -1.957 106.901 108.800 0.097 0.000 2.334 221 G HA2 0.549 4.512 3.960 0.006 0.000 0.315 221 G HA3 0.549 4.512 3.960 0.006 0.000 0.315 221 G C 0.499 175.329 174.900 -0.118 0.000 1.284 221 G CA 0.380 45.474 45.100 -0.010 0.000 0.985 221 G HN 1.605 nan 8.290 nan 0.000 0.504 222 G N -1.593 107.122 108.800 -0.142 0.000 2.176 222 G HA2 -0.132 3.831 3.960 0.006 0.000 0.253 222 G HA3 -0.132 3.831 3.960 0.006 0.000 0.253 222 G C 0.966 175.741 174.900 -0.209 0.000 0.979 222 G CA 1.542 46.538 45.100 -0.173 0.000 0.641 222 G HN 1.135 nan 8.290 nan 0.000 0.530 223 Q N 0.281 119.939 119.800 -0.236 0.000 2.316 223 Q HA 0.270 4.614 4.340 0.006 0.000 0.235 223 Q C 0.510 176.415 176.000 -0.159 0.000 0.863 223 Q CA 1.453 57.159 55.803 -0.162 0.000 0.939 223 Q CB 1.055 29.735 28.738 -0.097 0.000 1.108 223 Q HN 0.865 nan 8.270 nan 0.000 0.522 224 D N -1.561 118.680 120.400 -0.265 0.000 2.692 224 D HA 0.283 4.927 4.640 0.006 0.000 0.290 224 D C -1.171 174.813 176.300 -0.527 0.000 1.281 224 D CA -0.693 53.130 54.000 -0.295 0.000 0.804 224 D CB 0.122 40.895 40.800 -0.046 0.000 1.331 224 D HN -0.185 nan 8.370 nan 0.000 0.432 225 Y N -1.061 119.039 120.300 -0.334 0.000 2.549 225 Y HA 0.654 5.207 4.550 0.006 0.000 0.339 225 Y C 0.189 175.698 175.900 -0.652 0.000 1.053 225 Y CA -0.546 57.380 58.100 -0.289 0.000 1.105 225 Y CB 1.975 40.373 38.460 -0.105 0.000 1.258 225 Y HN 0.267 nan 8.280 nan 0.000 0.478 226 H N 0.899 120.199 119.070 0.383 0.000 2.930 226 H HA 0.214 4.772 4.556 0.003 0.000 0.371 226 H C -2.612 172.916 175.328 0.332 0.000 1.169 226 H CA -2.234 54.028 56.048 0.356 0.000 1.157 226 H CB 2.414 32.430 29.762 0.423 0.000 1.789 226 H HN 0.339 nan 8.280 nan 0.000 0.547 227 P HA 0.170 nan 4.420 nan 0.000 0.237 227 P C -0.899 176.192 177.300 -0.348 0.000 1.723 227 P CA 0.224 63.286 63.100 -0.064 0.000 0.882 227 P CB -0.865 30.691 31.700 -0.240 0.000 1.810 228 F N -0.058 120.094 119.950 0.336 0.000 2.574 228 F HA 0.689 5.228 4.527 0.021 0.000 0.313 228 F C 0.586 176.365 175.800 -0.036 0.000 1.130 228 F CA -0.468 57.630 58.000 0.163 0.000 0.936 228 F CB 2.478 41.559 39.000 0.136 0.000 1.219 228 F HN -0.006 nan 8.300 nan 0.000 0.445 229 G N 1.659 110.381 108.800 -0.130 0.000 2.677 229 G HA2 0.536 4.500 3.960 0.006 0.000 0.291 229 G HA3 0.536 4.500 3.960 0.006 0.000 0.291 229 G C -2.316 172.392 174.900 -0.319 0.000 1.435 229 G CA -0.974 43.704 45.100 -0.704 0.000 0.826 229 G HN 0.586 nan 8.290 nan 0.000 0.491 230 L N 0.763 121.841 121.223 -0.242 0.000 2.416 230 L HA 0.686 5.030 4.340 0.006 0.000 0.272 230 L C 0.245 177.090 176.870 -0.042 0.000 1.161 230 L CA -0.062 54.649 54.840 -0.216 0.000 0.845 230 L CB 0.499 42.285 42.059 -0.454 0.000 1.119 230 L HN 0.518 nan 8.230 nan 0.000 0.464 231 I N 1.709 122.278 120.570 -0.002 0.000 2.934 231 I HA 0.826 5.000 4.170 0.006 0.000 0.306 231 I C -0.451 175.780 176.117 0.189 0.000 1.110 231 I CA -1.118 60.232 61.300 0.084 0.000 1.019 231 I CB 1.923 39.951 38.000 0.046 0.000 1.227 231 I HN 0.644 nan 8.210 nan 0.000 0.434 232 A N 3.636 126.573 122.820 0.196 0.000 2.363 232 A HA 0.487 4.811 4.320 0.006 0.000 0.270 232 A C 0.013 177.551 177.584 -0.077 0.000 1.121 232 A CA -0.490 51.578 52.037 0.053 0.000 0.800 232 A CB 0.297 19.336 19.000 0.065 0.000 1.052 232 A HN 0.762 nan 8.150 nan 0.000 0.493 233 K N 1.747 122.029 120.400 -0.196 0.000 2.102 233 K HA 0.347 4.670 4.320 0.006 0.000 0.244 233 K C -2.476 174.043 176.600 -0.135 0.000 1.021 233 K CA -1.566 54.640 56.287 -0.135 0.000 0.913 233 K CB 0.064 32.480 32.500 -0.140 0.000 1.062 233 K HN 0.398 nan 8.250 nan 0.000 0.485 234 P HA -0.086 nan 4.420 nan 0.000 0.261 234 P C 0.364 177.612 177.300 -0.086 0.000 1.173 234 P CA 1.046 64.104 63.100 -0.070 0.000 0.760 234 P CB 0.211 31.882 31.700 -0.049 0.000 0.783 235 G N 2.970 111.727 108.800 -0.073 0.000 2.168 235 G HA2 -0.340 3.623 3.960 0.006 0.000 0.263 235 G HA3 -0.340 3.623 3.960 0.006 0.000 0.263 235 G C 1.233 176.071 174.900 -0.103 0.000 0.977 235 G CA 0.538 45.597 45.100 -0.069 0.000 0.659 235 G HN 0.684 nan 8.290 nan 0.000 0.533 236 A N 0.087 122.802 122.820 -0.175 0.000 1.927 236 A HA -0.084 4.240 4.320 0.006 0.000 0.220 236 A C 1.865 179.369 177.584 -0.134 0.000 1.185 236 A CA 2.258 54.111 52.037 -0.307 0.000 0.639 236 A CB -0.338 18.319 19.000 -0.572 0.000 0.820 236 A HN 0.641 nan 8.150 nan 0.000 0.451 237 E N -1.189 118.987 120.200 -0.040 0.000 2.494 237 E HA 0.135 4.489 4.350 0.006 0.000 0.193 237 E C 0.163 176.773 176.600 0.016 0.000 1.074 237 E CA 0.015 56.432 56.400 0.029 0.000 0.867 237 E CB 0.221 29.949 29.700 0.046 0.000 0.924 237 E HN 0.331 nan 8.360 nan 0.000 0.502 238 V N 1.061 120.970 119.914 -0.009 0.000 3.166 238 V HA 0.204 4.328 4.120 0.006 0.000 0.332 238 V C -0.352 175.736 176.094 -0.009 0.000 1.434 238 V CA 0.073 62.370 62.300 -0.004 0.000 1.121 238 V CB 0.349 32.167 31.823 -0.009 0.000 1.062 238 V HN 0.102 nan 8.190 nan 0.000 0.489 239 L N 1.823 123.039 121.223 -0.012 0.000 2.346 239 L HA 0.567 4.911 4.340 0.006 0.000 0.276 239 L C -2.279 174.604 176.870 0.021 0.000 1.006 239 L CA -2.046 52.788 54.840 -0.011 0.000 0.817 239 L CB 2.094 44.126 42.059 -0.045 0.000 1.272 239 L HN -0.008 nan 8.230 nan 0.000 0.421 240 P HA -0.165 nan 4.420 nan 0.000 0.260 240 P C 0.356 177.702 177.300 0.076 0.000 1.147 240 P CA 0.373 63.496 63.100 0.039 0.000 0.758 240 P CB 0.560 32.278 31.700 0.030 0.000 0.744 241 A N 4.233 127.105 122.820 0.087 0.000 2.186 241 A HA -0.097 4.227 4.320 0.006 0.000 0.219 241 A C 2.155 179.849 177.584 0.184 0.000 1.159 241 A CA 1.949 54.080 52.037 0.157 0.000 0.680 241 A CB -0.996 18.064 19.000 0.099 0.000 0.787 241 A HN 0.623 nan 8.150 nan 0.000 0.467 242 G N -1.232 107.641 108.800 0.121 0.000 2.656 242 G HA2 0.117 4.081 3.960 0.006 0.000 0.211 242 G HA3 0.117 4.081 3.960 0.006 0.000 0.211 242 G C 0.151 175.121 174.900 0.117 0.000 1.137 242 G CA 0.313 45.489 45.100 0.126 0.000 0.802 242 G HN 0.385 nan 8.290 nan 0.000 0.527 243 D N 1.408 121.862 120.400 0.090 0.000 2.648 243 D HA 0.111 4.755 4.640 0.006 0.000 0.229 243 D C 0.712 177.057 176.300 0.076 0.000 1.119 243 D CA 0.572 54.609 54.000 0.063 0.000 0.850 243 D CB 0.607 41.428 40.800 0.035 0.000 1.169 243 D HN -0.024 nan 8.370 nan 0.000 0.489 244 T N 1.853 116.442 114.554 0.059 0.000 2.860 244 T HA 0.435 4.789 4.350 0.006 0.000 0.299 244 T C 1.287 176.004 174.700 0.029 0.000 1.045 244 T CA 0.415 62.551 62.100 0.060 0.000 1.071 244 T CB 0.906 69.803 68.868 0.048 0.000 0.985 244 T HN 0.593 nan 8.240 nan 0.000 0.537 245 G N 1.552 110.371 108.800 0.031 0.000 2.179 245 G HA2 -0.306 3.658 3.960 0.006 0.000 0.257 245 G HA3 -0.306 3.658 3.960 0.006 0.000 0.257 245 G C 0.977 175.831 174.900 -0.076 0.000 1.010 245 G CA 0.698 45.793 45.100 -0.008 0.000 0.736 245 G HN 0.714 nan 8.290 nan 0.000 0.513 246 R N -1.472 118.958 120.500 -0.116 0.000 2.119 246 R HA 0.308 4.652 4.340 0.006 0.000 0.222 246 R C 0.472 176.345 176.300 -0.712 0.000 1.088 246 R CA 0.956 56.814 56.100 -0.403 0.000 0.984 246 R CB 0.075 30.109 30.300 -0.443 0.000 0.884 246 R HN 0.419 nan 8.270 nan 0.000 0.447 247 F N -0.134 119.796 119.950 -0.032 0.000 2.593 247 F HA 0.343 4.872 4.527 0.004 0.000 0.320 247 F C -0.249 175.486 175.800 -0.108 0.000 1.060 247 F CA -1.130 56.820 58.000 -0.084 0.000 0.940 247 F CB 1.799 40.722 39.000 -0.129 0.000 1.268 247 F HN -0.087 nan 8.300 nan 0.000 0.475 248 E N -0.632 119.598 120.200 0.051 0.000 2.430 248 E HA 0.603 4.956 4.350 0.006 0.000 0.279 248 E C -2.097 174.457 176.600 -0.078 0.000 1.003 248 E CA -1.153 55.229 56.400 -0.031 0.000 0.801 248 E CB 2.437 32.130 29.700 -0.012 0.000 1.313 248 E HN 0.416 nan 8.360 nan 0.000 0.459 249 V N 0.498 120.362 119.914 -0.083 0.000 2.785 249 V HA 0.573 4.697 4.120 0.006 0.000 0.300 249 V C -0.713 175.412 176.094 0.051 0.000 1.062 249 V CA 0.480 62.751 62.300 -0.050 0.000 1.029 249 V CB 1.545 33.345 31.823 -0.038 0.000 1.024 249 V HN 0.816 nan 8.190 nan 0.000 0.477 250 T N 5.522 120.143 114.554 0.113 0.000 2.916 250 T HA 0.392 4.745 4.350 0.006 0.000 0.305 250 T C -0.712 174.125 174.700 0.229 0.000 1.119 250 T CA -0.691 61.502 62.100 0.155 0.000 1.008 250 T CB 1.237 70.148 68.868 0.071 0.000 1.129 250 T HN 0.897 nan 8.240 nan 0.000 0.480 251 R N 2.256 122.876 120.500 0.200 0.000 2.438 251 R HA 0.406 4.750 4.340 0.006 0.000 0.287 251 R C 0.449 176.708 176.300 -0.068 0.000 1.077 251 R CA -0.248 55.790 56.100 -0.103 0.000 1.034 251 R CB 0.476 30.697 30.300 -0.132 0.000 0.993 251 R HN 0.839 nan 8.270 nan 0.000 0.459 252 T N 0.815 115.314 114.554 -0.090 0.000 2.898 252 T HA 0.072 4.426 4.350 0.006 0.000 0.301 252 T C 0.256 174.950 174.700 -0.010 0.000 1.049 252 T CA -0.530 61.584 62.100 0.023 0.000 1.095 252 T CB 1.084 70.037 68.868 0.141 0.000 0.976 252 T HN 0.442 nan 8.240 nan 0.000 0.539 253 T N 2.701 117.263 114.554 0.013 0.000 2.814 253 T HA 0.227 4.581 4.350 0.006 0.000 0.297 253 T C 0.166 174.870 174.700 0.006 0.000 0.956 253 T CA 0.160 62.262 62.100 0.004 0.000 1.123 253 T CB -0.196 68.675 68.868 0.004 0.000 0.902 253 T HN 0.788 nan 8.240 nan 0.000 0.528 254 D N 2.397 122.795 120.400 -0.003 0.000 2.945 254 D HA -0.142 4.501 4.640 0.006 0.000 0.225 254 D C 0.382 176.678 176.300 -0.007 0.000 1.158 254 D CA 0.958 54.957 54.000 -0.002 0.000 0.805 254 D CB -1.271 39.531 40.800 0.004 0.000 1.098 254 D HN 0.770 nan 8.370 nan 0.000 0.426 255 D N -1.217 119.168 120.400 -0.026 0.000 2.997 255 D HA -0.244 4.400 4.640 0.006 0.000 0.226 255 D C 1.187 177.487 176.300 0.000 0.000 1.189 255 D CA 1.517 55.496 54.000 -0.036 0.000 0.834 255 D CB -0.901 39.876 40.800 -0.039 0.000 1.105 255 D HN 0.646 nan 8.370 nan 0.000 0.415 256 E N -1.503 118.714 120.200 0.027 0.000 2.230 256 E HA -0.040 4.313 4.350 0.006 0.000 0.192 256 E C 0.486 177.109 176.600 0.037 0.000 0.987 256 E CA 0.314 56.729 56.400 0.026 0.000 0.841 256 E CB 0.293 30.011 29.700 0.031 0.000 0.783 256 E HN 0.444 nan 8.360 nan 0.000 0.481 257 Y N 0.645 120.920 120.300 -0.042 0.000 2.361 257 Y HA 0.319 4.868 4.550 -0.001 0.000 0.332 257 Y C -0.357 175.529 175.900 -0.024 0.000 1.101 257 Y CA -1.046 57.016 58.100 -0.064 0.000 1.137 257 Y CB 1.040 39.474 38.460 -0.044 0.000 1.207 257 Y HN -0.264 nan 8.280 nan 0.000 0.463 258 V N 1.902 121.602 119.914 -0.357 0.000 3.078 258 V HA 0.669 4.793 4.120 0.006 0.000 0.311 258 V C -1.595 174.402 176.094 -0.161 0.000 1.138 258 V CA -1.214 61.055 62.300 -0.051 0.000 1.007 258 V CB 2.050 33.863 31.823 -0.017 0.000 1.045 258 V HN 0.580 nan 8.190 nan 0.000 0.432 259 F N 1.212 121.343 119.950 0.301 0.000 2.532 259 F HA 0.680 5.207 4.527 -0.001 0.000 0.321 259 F C 0.356 176.455 175.800 0.499 0.000 1.089 259 F CA -0.783 57.484 58.000 0.444 0.000 0.926 259 F CB 1.818 41.074 39.000 0.426 0.000 1.168 259 F HN 0.697 nan 8.300 nan 0.000 0.459 260 R N 2.214 123.089 120.500 0.625 0.000 2.442 260 R HA 0.513 4.857 4.340 0.006 0.000 0.291 260 R C -0.517 175.948 176.300 0.274 0.000 1.069 260 R CA -0.312 55.880 56.100 0.152 0.000 1.022 260 R CB 0.739 30.987 30.300 -0.086 0.000 0.976 260 R HN 0.825 nan 8.270 nan 0.000 0.443 261 A N 4.163 127.111 122.820 0.213 0.000 2.505 261 A HA 0.287 4.611 4.320 0.006 0.000 0.271 261 A C 0.359 178.002 177.584 0.098 0.000 1.112 261 A CA 0.316 52.431 52.037 0.131 0.000 0.781 261 A CB -0.096 18.844 19.000 -0.100 0.000 1.059 261 A HN 0.893 nan 8.150 nan 0.000 0.508 262 A N 5.807 128.791 122.820 0.273 0.000 2.546 262 A HA 0.484 4.807 4.320 0.006 0.000 0.243 262 A C -2.020 175.667 177.584 0.172 0.000 1.063 262 A CA -0.996 51.125 52.037 0.140 0.000 0.757 262 A CB -0.313 18.827 19.000 0.233 0.000 0.991 262 A HN 0.679 nan 8.150 nan 0.000 0.503 263 P HA 0.119 nan 4.420 nan 0.000 0.276 263 P C 0.221 177.538 177.300 0.029 0.000 1.264 263 P CA 0.123 63.257 63.100 0.056 0.000 0.769 263 P CB 0.629 32.319 31.700 -0.017 0.000 0.840 264 L N 1.898 123.144 121.223 0.038 0.000 2.591 264 L HA 0.089 4.432 4.340 0.006 0.000 0.228 264 L C 1.437 178.141 176.870 -0.276 0.000 1.133 264 L CA -0.098 54.660 54.840 -0.137 0.000 0.880 264 L CB -0.360 41.572 42.059 -0.210 0.000 1.033 264 L HN 0.272 nan 8.230 nan 0.000 0.450 265 R N 1.970 122.342 120.500 -0.213 0.000 2.583 265 R HA -0.083 4.261 4.340 0.006 0.000 0.274 265 R C 0.539 176.737 176.300 -0.169 0.000 0.998 265 R CA 0.274 56.237 56.100 -0.229 0.000 1.081 265 R CB -0.193 30.053 30.300 -0.091 0.000 0.940 265 R HN 0.328 nan 8.270 nan 0.000 0.413 266 N N 0.106 118.692 118.700 -0.191 0.000 2.708 266 N HA -0.214 4.530 4.740 0.006 0.000 0.251 266 N C 1.086 176.543 175.510 -0.089 0.000 1.123 266 N CA 0.973 53.948 53.050 -0.125 0.000 0.739 266 N CB -1.060 37.383 38.487 -0.072 0.000 1.113 266 N HN 0.458 nan 8.380 nan 0.000 0.561 267 V N 0.639 120.475 119.914 -0.131 0.000 2.392 267 V HA -0.245 3.879 4.120 0.006 0.000 0.249 267 V C 2.381 178.504 176.094 0.048 0.000 1.059 267 V CA 2.673 64.946 62.300 -0.044 0.000 1.051 267 V CB -0.497 31.221 31.823 -0.176 0.000 0.658 267 V HN 0.544 nan 8.190 nan 0.000 0.455 268 A N -0.469 122.321 122.820 -0.051 0.000 2.024 268 A HA -0.113 4.211 4.320 0.006 0.000 0.220 268 A C 2.037 179.657 177.584 0.060 0.000 1.164 268 A CA 2.002 54.041 52.037 0.003 0.000 0.643 268 A CB -0.466 18.496 19.000 -0.064 0.000 0.806 268 A HN 0.631 nan 8.150 nan 0.000 0.451 269 L N -0.705 120.537 121.223 0.031 0.000 2.529 269 L HA 0.033 4.376 4.340 0.006 0.000 0.223 269 L C 1.564 178.448 176.870 0.022 0.000 1.113 269 L CA 1.218 56.074 54.840 0.026 0.000 0.861 269 L CB -0.238 41.823 42.059 0.004 0.000 1.012 269 L HN 0.523 nan 8.230 nan 0.000 0.461 270 T N -2.684 111.890 114.554 0.032 0.000 3.293 270 T HA 0.539 4.893 4.350 0.006 0.000 0.276 270 T C 0.511 175.025 174.700 -0.310 0.000 1.003 270 T CA -0.316 61.754 62.100 -0.050 0.000 0.916 270 T CB 0.226 69.100 68.868 0.010 0.000 1.134 270 T HN 0.104 nan 8.240 nan 0.000 0.530 271 A N 3.118 125.647 122.820 -0.485 0.000 2.448 271 A HA 0.605 4.929 4.320 0.006 0.000 0.239 271 A C -1.774 175.399 177.584 -0.685 0.000 1.080 271 A CA -1.210 50.197 52.037 -1.052 0.000 0.779 271 A CB -0.027 18.655 19.000 -0.531 0.000 1.026 271 A HN 0.454 nan 8.150 nan 0.000 0.499 272 P HA 0.350 nan 4.420 nan 0.000 0.277 272 P C -1.179 175.473 177.300 -1.079 0.000 1.271 272 P CA 0.108 62.390 63.100 -1.364 0.000 0.795 272 P CB 0.356 30.912 31.700 -1.906 0.000 1.101 273 Y N -1.794 118.251 120.300 -0.425 0.000 2.567 273 Y HA 0.544 5.098 4.550 0.005 0.000 0.333 273 Y C 0.405 176.111 175.900 -0.323 0.000 1.106 273 Y CA -0.169 57.688 58.100 -0.406 0.000 1.157 273 Y CB 0.442 38.562 38.460 -0.566 0.000 1.277 273 Y HN 0.301 nan 8.280 nan 0.000 0.490 274 F N -0.796 119.205 119.950 0.085 0.000 2.183 274 F HA -0.264 4.268 4.527 0.008 0.000 0.318 274 F C 1.646 177.105 175.800 -0.568 0.000 1.222 274 F CA 0.260 58.192 58.000 -0.114 0.000 0.912 274 F CB -0.465 38.410 39.000 -0.207 0.000 4.135 274 F HN 0.854 nan 8.300 nan 0.000 0.137 275 H N -0.473 118.157 119.070 -0.733 0.000 2.489 275 H HA -0.047 4.513 4.556 0.008 0.000 0.295 275 H C 1.505 176.415 175.328 -0.697 0.000 1.082 275 H CA 1.735 56.883 56.048 -1.501 0.000 1.295 275 H CB -0.365 28.875 29.762 -0.870 0.000 1.380 275 H HN 0.527 nan 8.280 nan 0.000 0.548 276 S N -0.848 114.276 115.700 -0.959 0.000 2.524 276 S HA 0.274 4.748 4.470 0.006 0.000 0.215 276 S C 1.608 175.959 174.600 -0.416 0.000 0.986 276 S CA 0.152 57.985 58.200 -0.611 0.000 0.911 276 S CB 0.047 62.849 63.200 -0.664 0.000 0.805 276 S HN 0.742 nan 8.310 nan 0.000 0.501 277 G N 1.622 110.170 108.800 -0.419 0.000 2.323 277 G HA2 -0.262 3.702 3.960 0.006 0.000 0.292 277 G HA3 -0.262 3.702 3.960 0.006 0.000 0.292 277 G C 0.575 175.172 174.900 -0.504 0.000 1.040 277 G CA 0.460 45.300 45.100 -0.434 0.000 0.942 277 G HN 1.376 nan 8.290 nan 0.000 0.506 278 V N -3.808 115.810 119.914 -0.495 0.000 3.644 278 V HA 0.500 4.623 4.120 0.006 0.000 0.267 278 V C 1.036 176.895 176.094 -0.391 0.000 1.277 278 V CA 0.536 62.536 62.300 -0.500 0.000 1.096 278 V CB 0.692 31.972 31.823 -0.905 0.000 0.828 278 V HN 0.409 nan 8.190 nan 0.000 0.446 279 V N 0.613 120.341 119.914 -0.311 0.000 2.370 279 V HA 0.348 4.472 4.120 0.006 0.000 0.283 279 V C 0.183 176.239 176.094 -0.062 0.000 1.023 279 V CA -0.184 62.125 62.300 0.015 0.000 0.857 279 V CB 1.142 33.144 31.823 0.299 0.000 0.985 279 V HN 0.571 nan 8.190 nan 0.000 0.443 280 W N 1.078 122.464 121.300 0.143 0.000 3.013 280 W HA 0.279 4.944 4.660 0.007 0.000 0.280 280 W C 0.814 177.454 176.519 0.202 0.000 1.249 280 W CA -0.234 57.167 57.345 0.094 0.000 1.577 280 W CB 0.746 30.233 29.460 0.046 0.000 1.057 280 W HN 0.420 nan 8.180 nan 0.000 0.613 281 E N 1.218 121.668 120.200 0.418 0.000 2.151 281 E HA 0.104 4.457 4.350 0.006 0.000 0.275 281 E C 0.584 177.314 176.600 0.216 0.000 0.936 281 E CA -0.467 56.115 56.400 0.304 0.000 0.777 281 E CB 2.437 32.263 29.700 0.211 0.000 1.108 281 E HN -0.087 nan 8.360 nan 0.000 0.401 282 L N 3.511 124.803 121.223 0.115 0.000 2.131 282 L HA -0.137 4.206 4.340 0.006 0.000 0.210 282 L C 1.982 178.782 176.870 -0.117 0.000 1.092 282 L CA 2.160 56.872 54.840 -0.214 0.000 0.759 282 L CB -0.668 41.252 42.059 -0.231 0.000 0.903 282 L HN 0.706 nan 8.230 nan 0.000 0.435 283 A N -1.075 121.741 122.820 -0.007 0.000 1.902 283 A HA -0.182 4.142 4.320 0.006 0.000 0.217 283 A C 2.212 179.823 177.584 0.046 0.000 1.181 283 A CA 1.605 53.651 52.037 0.016 0.000 0.623 283 A CB -0.525 18.498 19.000 0.037 0.000 0.818 283 A HN 0.469 nan 8.150 nan 0.000 0.443 284 E N -0.098 120.155 120.200 0.087 0.000 2.077 284 E HA -0.136 4.218 4.350 0.006 0.000 0.193 284 E C 2.393 179.095 176.600 0.170 0.000 0.989 284 E CA 1.213 57.694 56.400 0.134 0.000 0.800 284 E CB -0.545 29.266 29.700 0.185 0.000 0.746 284 E HN 0.541 nan 8.360 nan 0.000 0.452 285 A N 0.835 123.748 122.820 0.155 0.000 1.908 285 A HA -0.172 4.151 4.320 0.006 0.000 0.218 285 A C 2.614 180.293 177.584 0.159 0.000 1.181 285 A CA 1.712 53.883 52.037 0.222 0.000 0.627 285 A CB -0.749 18.106 19.000 -0.241 0.000 0.818 285 A HN 0.153 nan 8.150 nan 0.000 0.445 286 V N 0.106 120.037 119.914 0.029 0.000 2.295 286 V HA -0.295 3.829 4.120 0.006 0.000 0.246 286 V C 2.436 178.571 176.094 0.069 0.000 1.049 286 V CA 2.410 64.734 62.300 0.041 0.000 1.024 286 V CB -0.714 31.118 31.823 0.015 0.000 0.648 286 V HN 0.558 nan 8.190 nan 0.000 0.447 287 K N -0.360 120.083 120.400 0.071 0.000 2.147 287 K HA -0.106 4.218 4.320 0.006 0.000 0.205 287 K C 2.008 178.647 176.600 0.065 0.000 1.049 287 K CA 1.484 57.808 56.287 0.061 0.000 0.936 287 K CB -0.283 32.254 32.500 0.061 0.000 0.722 287 K HN 0.408 nan 8.250 nan 0.000 0.446 288 I N 0.668 121.299 120.570 0.102 0.000 2.439 288 I HA -0.196 3.977 4.170 0.006 0.000 0.251 288 I C 2.012 178.164 176.117 0.057 0.000 1.139 288 I CA 0.842 62.184 61.300 0.071 0.000 1.438 288 I CB 0.008 38.044 38.000 0.060 0.000 1.085 288 I HN 0.177 nan 8.210 nan 0.000 0.427 289 M N -0.363 119.303 119.600 0.111 0.000 2.618 289 M HA 0.033 4.517 4.480 0.006 0.000 0.240 289 M C 1.040 177.344 176.300 0.007 0.000 1.123 289 M CA 0.421 55.766 55.300 0.075 0.000 1.060 289 M CB -0.478 32.203 32.600 0.135 0.000 1.535 289 M HN 0.036 nan 8.290 nan 0.000 0.507 290 S N 1.207 116.913 115.700 0.010 0.000 2.473 290 S HA 0.293 4.767 4.470 0.006 0.000 0.312 290 S C -0.276 174.312 174.600 -0.020 0.000 1.087 290 S CA -0.190 58.003 58.200 -0.011 0.000 1.077 290 S CB 0.177 63.379 63.200 0.003 0.000 1.065 290 S HN 0.289 nan 8.310 nan 0.000 0.510 291 S N 3.467 119.140 115.700 -0.044 0.000 2.603 291 S HA 0.608 5.082 4.470 0.006 0.000 0.274 291 S C 0.763 175.329 174.600 -0.058 0.000 1.168 291 S CA -0.107 58.064 58.200 -0.049 0.000 0.963 291 S CB 1.130 64.289 63.200 -0.068 0.000 1.078 291 S HN 0.873 nan 8.310 nan 0.000 0.477 292 A N 3.671 126.473 122.820 -0.030 0.000 1.940 292 A HA -0.126 4.197 4.320 0.006 0.000 0.219 292 A C 1.888 179.460 177.584 -0.021 0.000 1.176 292 A CA 1.837 53.862 52.037 -0.020 0.000 0.631 292 A CB -0.742 18.258 19.000 0.000 0.000 0.814 292 A HN 0.887 nan 8.150 nan 0.000 0.446 293 Q N -0.585 119.208 119.800 -0.012 0.000 2.096 293 Q HA -0.161 4.183 4.340 0.006 0.000 0.204 293 Q C 1.956 177.890 176.000 -0.109 0.000 0.982 293 Q CA 1.845 57.669 55.803 0.035 0.000 0.850 293 Q CB -0.361 28.450 28.738 0.122 0.000 0.901 293 Q HN 0.961 nan 8.270 nan 0.000 0.422 294 I N -4.903 115.465 120.570 -0.335 0.000 3.419 294 I HA 0.310 4.483 4.170 0.006 0.000 0.286 294 I C 1.003 176.973 176.117 -0.246 0.000 1.268 294 I CA 0.654 61.626 61.300 -0.548 0.000 1.414 294 I CB 0.208 37.780 38.000 -0.713 0.000 1.074 294 I HN 0.181 nan 8.210 nan 0.000 0.457 295 G N 2.524 111.241 108.800 -0.138 0.000 2.142 295 G HA2 -0.214 3.750 3.960 0.006 0.000 0.225 295 G HA3 -0.214 3.750 3.960 0.006 0.000 0.225 295 G C 0.183 175.034 174.900 -0.082 0.000 1.015 295 G CA 0.193 45.245 45.100 -0.080 0.000 0.716 295 G HN 0.732 nan 8.290 nan 0.000 0.508 296 T N -2.221 112.277 114.554 -0.094 0.000 2.848 296 T HA 0.740 5.094 4.350 0.006 0.000 0.285 296 T C -0.846 173.821 174.700 -0.056 0.000 0.995 296 T CA -0.715 61.337 62.100 -0.080 0.000 0.970 296 T CB 2.875 71.683 68.868 -0.100 0.000 0.976 296 T HN 0.175 nan 8.240 nan 0.000 0.441 297 E N 1.962 122.138 120.200 -0.040 0.000 2.256 297 E HA 0.651 5.004 4.350 0.006 0.000 0.268 297 E C -0.992 175.597 176.600 -0.019 0.000 0.877 297 E CA -0.592 55.793 56.400 -0.025 0.000 0.757 297 E CB 2.155 31.844 29.700 -0.018 0.000 1.183 297 E HN 0.641 nan 8.360 nan 0.000 0.418 298 L N 1.748 122.965 121.223 -0.010 0.000 2.346 298 L HA 0.583 4.926 4.340 0.006 0.000 0.274 298 L C 0.471 177.343 176.870 0.004 0.000 1.007 298 L CA -1.133 53.706 54.840 -0.001 0.000 0.818 298 L CB 1.810 43.873 42.059 0.006 0.000 1.284 298 L HN 0.614 nan 8.230 nan 0.000 0.424 299 T N -3.294 111.263 114.554 0.006 0.000 2.766 299 T HA 0.064 4.417 4.350 0.006 0.000 0.295 299 T C 0.694 175.401 174.700 0.013 0.000 1.024 299 T CA -0.593 61.512 62.100 0.008 0.000 1.018 299 T CB 0.931 69.803 68.868 0.007 0.000 1.002 299 T HN 0.519 nan 8.240 nan 0.000 0.532 300 D N 0.008 120.416 120.400 0.013 0.000 2.133 300 D HA -0.125 4.518 4.640 0.006 0.000 0.195 300 D C 2.037 178.348 176.300 0.018 0.000 0.997 300 D CA 1.446 55.456 54.000 0.016 0.000 0.840 300 D CB -0.304 40.505 40.800 0.015 0.000 0.947 300 D HN 0.687 nan 8.370 nan 0.000 0.452 301 Q N 0.663 120.472 119.800 0.015 0.000 2.046 301 Q HA -0.127 4.217 4.340 0.006 0.000 0.200 301 Q C 2.055 178.067 176.000 0.020 0.000 0.975 301 Q CA 1.541 57.354 55.803 0.016 0.000 0.836 301 Q CB -0.231 28.514 28.738 0.012 0.000 0.896 301 Q HN 0.346 nan 8.270 nan 0.000 0.428 302 Q N -0.627 119.185 119.800 0.019 0.000 2.096 302 Q HA -0.174 4.170 4.340 0.006 0.000 0.204 302 Q C 2.039 178.062 176.000 0.037 0.000 0.982 302 Q CA 1.538 57.356 55.803 0.025 0.000 0.850 302 Q CB -0.356 28.393 28.738 0.019 0.000 0.901 302 Q HN 0.505 nan 8.270 nan 0.000 0.422 303 A N 1.116 123.955 122.820 0.033 0.000 1.908 303 A HA -0.280 4.044 4.320 0.006 0.000 0.218 303 A C 1.934 179.542 177.584 0.040 0.000 1.181 303 A CA 1.755 53.815 52.037 0.038 0.000 0.627 303 A CB -0.552 18.467 19.000 0.032 0.000 0.818 303 A HN 0.463 nan 8.150 nan 0.000 0.445 304 E N -0.364 119.855 120.200 0.033 0.000 2.072 304 E HA -0.214 4.140 4.350 0.006 0.000 0.191 304 E C 1.220 177.841 176.600 0.035 0.000 0.985 304 E CA 1.317 57.734 56.400 0.029 0.000 0.801 304 E CB -0.096 29.618 29.700 0.023 0.000 0.750 304 E HN 0.549 nan 8.360 nan 0.000 0.452 305 D N 0.509 120.933 120.400 0.040 0.000 2.144 305 D HA -0.119 4.524 4.640 0.006 0.000 0.200 305 D C 2.048 178.402 176.300 0.090 0.000 0.978 305 D CA 0.795 54.824 54.000 0.049 0.000 0.833 305 D CB -0.161 40.659 40.800 0.033 0.000 0.961 305 D HN 0.313 nan 8.370 nan 0.000 0.470 306 I N 0.940 121.576 120.570 0.109 0.000 2.286 306 I HA -0.228 3.946 4.170 0.006 0.000 0.248 306 I C 2.190 178.392 176.117 0.142 0.000 1.115 306 I CA 0.983 62.401 61.300 0.197 0.000 1.392 306 I CB -0.264 37.871 38.000 0.225 0.000 1.065 306 I HN -0.017 nan 8.210 nan 0.000 0.418 307 T N 0.760 115.351 114.554 0.061 0.000 2.746 307 T HA -0.166 4.187 4.350 0.006 0.000 0.267 307 T C 2.039 176.721 174.700 -0.030 0.000 1.039 307 T CA 1.545 63.643 62.100 -0.005 0.000 1.142 307 T CB -0.252 68.613 68.868 -0.005 0.000 0.866 307 T HN 0.485 nan 8.240 nan 0.000 0.444 308 A N 1.193 124.017 122.820 0.007 0.000 1.898 308 A HA 0.004 4.328 4.320 0.006 0.000 0.216 308 A C 1.992 179.565 177.584 -0.020 0.000 1.181 308 A CA 1.288 53.320 52.037 -0.009 0.000 0.620 308 A CB -1.001 18.008 19.000 0.014 0.000 0.819 308 A HN 0.465 nan 8.150 nan 0.000 0.442 309 F N 0.994 120.877 119.950 -0.112 0.000 2.087 309 F HA -0.221 4.309 4.527 0.005 0.000 0.299 309 F C 1.796 177.440 175.800 -0.260 0.000 1.100 309 F CA 1.862 59.758 58.000 -0.173 0.000 1.226 309 F CB -0.502 38.391 39.000 -0.178 0.000 0.983 309 F HN 0.150 nan 8.300 nan 0.000 0.479 310 L N -0.121 120.776 121.223 -0.544 0.000 2.265 310 L HA -0.115 4.229 4.340 0.006 0.000 0.215 310 L C 2.714 179.227 176.870 -0.596 0.000 1.117 310 L CA 0.992 55.381 54.840 -0.751 0.000 0.782 310 L CB -1.477 40.325 42.059 -0.429 0.000 0.914 310 L HN 0.373 nan 8.230 nan 0.000 0.441 311 G N -0.249 108.319 108.800 -0.386 0.000 2.470 311 G HA2 -0.265 3.699 3.960 0.006 0.000 0.220 311 G HA3 -0.265 3.699 3.960 0.006 0.000 0.220 311 G C 1.597 176.314 174.900 -0.304 0.000 1.121 311 G CA 1.203 46.139 45.100 -0.273 0.000 0.766 311 G HN 0.470 nan 8.290 nan 0.000 0.553 312 T N -0.923 113.379 114.554 -0.419 0.000 3.160 312 T HA 0.198 4.552 4.350 0.006 0.000 0.257 312 T C 1.995 176.478 174.700 -0.362 0.000 1.147 312 T CA 0.136 62.049 62.100 -0.312 0.000 1.064 312 T CB -0.130 68.625 68.868 -0.189 0.000 0.949 312 T HN 0.215 nan 8.240 nan 0.000 0.526 313 L N 1.149 122.025 121.223 -0.580 0.000 2.591 313 L HA 0.180 4.524 4.340 0.006 0.000 0.228 313 L C 0.642 177.319 176.870 -0.322 0.000 1.133 313 L CA -0.050 54.451 54.840 -0.566 0.000 0.880 313 L CB -0.611 40.896 42.059 -0.921 0.000 1.033 313 L HN 0.164 nan 8.230 nan 0.000 0.450 314 T N 1.172 115.581 114.554 -0.241 0.000 2.769 314 T HA 0.344 4.698 4.350 0.006 0.000 0.293 314 T C 0.699 175.343 174.700 -0.093 0.000 0.931 314 T CA -0.120 61.893 62.100 -0.145 0.000 1.139 314 T CB 1.207 70.005 68.868 -0.117 0.000 0.881 314 T HN 0.357 nan 8.240 nan 0.000 0.532 315 G N 2.162 110.921 108.800 -0.068 0.000 2.557 315 G HA2 0.444 4.408 3.960 0.006 0.000 0.302 315 G HA3 0.444 4.408 3.960 0.006 0.000 0.302 315 G C -0.579 174.304 174.900 -0.028 0.000 1.311 315 G CA -0.766 44.312 45.100 -0.037 0.000 1.030 315 G HN 0.665 nan 8.290 nan 0.000 0.509 316 E N 0.517 120.706 120.200 -0.018 0.000 2.299 316 E HA 0.085 4.439 4.350 0.006 0.000 0.272 316 E C -0.021 176.568 176.600 -0.018 0.000 1.043 316 E CA -0.086 56.304 56.400 -0.015 0.000 0.895 316 E CB 0.525 30.218 29.700 -0.012 0.000 1.011 316 E HN 0.200 nan 8.360 nan 0.000 0.432 317 Q N 3.561 123.352 119.800 -0.015 0.000 2.327 317 Q HA 0.224 4.568 4.340 0.006 0.000 0.254 317 Q C -2.111 173.880 176.000 -0.016 0.000 0.952 317 Q CA -1.958 53.836 55.803 -0.015 0.000 0.884 317 Q CB 0.149 28.885 28.738 -0.003 0.000 1.224 317 Q HN 0.364 nan 8.270 nan 0.000 0.422 318 P HA -0.047 nan 4.420 nan 0.000 0.265 318 P C -0.730 176.573 177.300 0.004 0.000 1.187 318 P CA 0.032 63.114 63.100 -0.030 0.000 0.766 318 P CB 0.340 31.999 31.700 -0.069 0.000 0.820 319 V N 1.970 121.890 119.914 0.009 0.000 2.334 319 V HA 0.520 4.644 4.120 0.006 0.000 0.281 319 V C -0.445 175.670 176.094 0.034 0.000 1.016 319 V CA -0.428 61.887 62.300 0.024 0.000 0.832 319 V CB 0.980 32.811 31.823 0.014 0.000 0.999 319 V HN 0.233 nan 8.190 nan 0.000 0.439 320 I N 3.442 124.046 120.570 0.057 0.000 2.410 320 I HA 0.453 4.627 4.170 0.006 0.000 0.286 320 I C -0.238 175.886 176.117 0.012 0.000 1.009 320 I CA -0.458 60.883 61.300 0.068 0.000 1.111 320 I CB 1.621 39.722 38.000 0.168 0.000 1.262 320 I HN 0.613 nan 8.210 nan 0.000 0.443 321 D N 4.770 125.155 120.400 -0.025 0.000 2.434 321 D HA -0.034 4.610 4.640 0.006 0.000 0.252 321 D C 0.547 176.748 176.300 -0.166 0.000 1.185 321 D CA 0.370 54.334 54.000 -0.060 0.000 0.886 321 D CB 0.508 41.275 40.800 -0.055 0.000 1.148 321 D HN 0.296 nan 8.370 nan 0.000 0.483 322 H N 4.376 123.292 119.070 -0.258 0.000 3.004 322 H HA 0.064 4.624 4.556 0.006 0.000 0.316 322 H C -2.061 173.032 175.328 -0.390 0.000 1.014 322 H CA -1.067 54.696 56.048 -0.476 0.000 1.454 322 H CB 0.531 30.098 29.762 -0.325 0.000 1.472 322 H HN 0.208 nan 8.280 nan 0.000 0.571 323 P HA 0.075 nan 4.420 nan 0.000 0.274 323 P C -0.319 176.981 177.300 0.001 0.000 1.237 323 P CA -0.481 62.493 63.100 -0.209 0.000 0.793 323 P CB 1.244 32.772 31.700 -0.287 0.000 0.977 324 I N 2.381 122.931 120.570 -0.034 0.000 2.315 324 I HA 0.248 4.422 4.170 0.006 0.000 0.291 324 I C 0.786 176.878 176.117 -0.042 0.000 1.006 324 I CA -0.747 60.542 61.300 -0.018 0.000 1.265 324 I CB 0.097 38.075 38.000 -0.037 0.000 1.387 324 I HN 0.233 nan 8.210 nan 0.000 0.475 325 L N 7.718 128.933 121.223 -0.012 0.000 2.395 325 L HA 0.370 4.713 4.340 0.006 0.000 0.269 325 L C -1.906 174.905 176.870 -0.098 0.000 1.133 325 L CA -1.749 53.065 54.840 -0.044 0.000 0.812 325 L CB 0.031 42.121 42.059 0.052 0.000 1.125 325 L HN 0.333 nan 8.230 nan 0.000 0.452 326 P HA -0.004 nan 4.420 nan 0.000 0.265 326 P C -0.636 176.635 177.300 -0.049 0.000 1.187 326 P CA -0.206 62.774 63.100 -0.201 0.000 0.766 326 P CB 0.357 31.782 31.700 -0.459 0.000 0.820 327 V N 4.039 123.941 119.914 -0.019 0.000 2.686 327 V HA 0.121 4.245 4.120 0.006 0.000 0.295 327 V C 1.272 177.392 176.094 0.044 0.000 1.055 327 V CA -0.300 62.009 62.300 0.015 0.000 1.050 327 V CB 0.233 32.061 31.823 0.008 0.000 0.984 327 V HN 0.600 nan 8.190 nan 0.000 0.482 328 R N 2.818 123.351 120.500 0.055 0.000 2.637 328 R HA 0.591 4.934 4.340 0.006 0.000 0.269 328 R C 0.014 176.344 176.300 0.050 0.000 1.089 328 R CA -0.236 55.904 56.100 0.067 0.000 1.177 328 R CB 0.602 30.941 30.300 0.065 0.000 1.091 328 R HN 0.779 nan 8.270 nan 0.000 0.540 329 T N -3.091 111.493 114.554 0.050 0.000 2.858 329 T HA 0.389 4.742 4.350 0.006 0.000 0.285 329 T C 1.242 175.960 174.700 0.031 0.000 1.052 329 T CA -0.523 61.600 62.100 0.037 0.000 1.009 329 T CB 1.403 70.294 68.868 0.038 0.000 1.241 329 T HN 0.542 nan 8.240 nan 0.000 0.542 330 G N 0.420 109.234 108.800 0.024 0.000 2.469 330 G HA2 -0.149 3.815 3.960 0.006 0.000 0.220 330 G HA3 -0.149 3.815 3.960 0.006 0.000 0.220 330 G C 1.300 176.211 174.900 0.018 0.000 1.136 330 G CA 1.513 46.624 45.100 0.019 0.000 0.759 330 G HN 1.130 nan 8.290 nan 0.000 0.562 331 T N -2.083 112.483 114.554 0.019 0.000 3.105 331 T HA 0.242 4.596 4.350 0.006 0.000 0.253 331 T C 0.800 175.511 174.700 0.018 0.000 1.047 331 T CA 0.111 62.220 62.100 0.015 0.000 0.944 331 T CB 0.034 68.909 68.868 0.011 0.000 1.016 331 T HN -0.002 nan 8.240 nan 0.000 0.544 332 T N 5.208 119.779 114.554 0.027 0.000 2.866 332 T HA 0.190 4.544 4.350 0.006 0.000 0.293 332 T C -2.359 172.355 174.700 0.023 0.000 1.005 332 T CA -0.494 61.626 62.100 0.033 0.000 1.162 332 T CB 0.237 69.135 68.868 0.050 0.000 0.968 332 T HN 0.241 nan 8.240 nan 0.000 0.530 333 P HA 0.051 nan 4.420 nan 0.000 0.263 333 P C -0.119 177.191 177.300 0.016 0.000 1.175 333 P CA -0.005 63.100 63.100 0.010 0.000 0.761 333 P CB 0.324 32.025 31.700 0.001 0.000 0.794 334 L N 5.422 126.653 121.223 0.013 0.000 2.397 334 L HA 0.270 4.614 4.340 0.006 0.000 0.271 334 L C -1.387 175.493 176.870 0.016 0.000 1.148 334 L CA -1.909 52.941 54.840 0.016 0.000 0.825 334 L CB -0.102 41.965 42.059 0.013 0.000 1.117 334 L HN 0.299 nan 8.230 nan 0.000 0.456 335 P HA 0.045 nan 4.420 nan 0.000 0.269 335 P C -0.503 176.805 177.300 0.013 0.000 1.209 335 P CA -0.302 62.810 63.100 0.019 0.000 0.776 335 P CB 0.450 32.165 31.700 0.025 0.000 0.876 336 T N -0.208 114.352 114.554 0.010 0.000 2.817 336 T HA 0.311 4.665 4.350 0.006 0.000 0.293 336 T C -1.775 172.930 174.700 0.009 0.000 0.964 336 T CA -1.572 60.532 62.100 0.007 0.000 1.085 336 T CB 0.723 69.593 68.868 0.003 0.000 0.921 336 T HN 0.169 nan 8.240 nan 0.000 0.502 337 P HA 0.097 nan 4.420 nan 0.000 0.215 337 P C 0.167 177.472 177.300 0.007 0.000 1.157 337 P CA 0.549 63.654 63.100 0.008 0.000 0.863 337 P CB -0.092 31.612 31.700 0.007 0.000 0.787 338 M N 0.000 119.603 119.600 0.005 0.000 2.572 338 M HA 0.000 4.484 4.480 0.006 0.000 0.227 338 M CA 0.000 55.303 55.300 0.004 0.000 0.988 338 M CB 0.000 32.603 32.600 0.005 0.000 1.302 338 M HN 0.000 nan 8.290 nan 0.000 0.411