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 1l5o_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTcDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARcGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA SNIVLP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.009 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 5 H N -0.278 118.788 119.070 -0.006 0.000 2.389 5 H HA 0.367 4.924 4.556 0.001 0.000 0.299 5 H C 1.938 177.262 175.328 -0.007 0.000 1.081 5 H CA 2.635 58.680 56.048 -0.004 0.000 1.345 5 H CB -0.565 29.196 29.762 -0.002 0.000 1.393 5 H HN 0.580 nan 8.280 nan 0.000 0.520 6 A N 0.422 123.237 122.820 -0.008 0.000 1.898 6 A HA 0.111 4.431 4.320 0.001 0.000 0.216 6 A C 2.585 180.160 177.584 -0.015 0.000 1.181 6 A CA 1.655 53.687 52.037 -0.010 0.000 0.620 6 A CB -0.694 18.300 19.000 -0.010 0.000 0.819 6 A HN 0.650 nan 8.150 nan 0.000 0.442 7 L N 0.136 121.348 121.223 -0.019 0.000 1.971 7 L HA -0.185 4.155 4.340 0.001 0.000 0.215 7 L C 2.311 179.164 176.870 -0.028 0.000 1.072 7 L CA 2.078 56.901 54.840 -0.028 0.000 0.758 7 L CB -0.602 41.439 42.059 -0.031 0.000 0.889 7 L HN 0.413 nan 8.230 nan 0.000 0.433 8 L N -0.600 120.610 121.223 -0.021 0.000 2.042 8 L HA -0.220 4.121 4.340 0.001 0.000 0.210 8 L C 2.855 179.719 176.870 -0.010 0.000 1.076 8 L CA 1.743 56.573 54.840 -0.016 0.000 0.749 8 L CB -0.777 41.277 42.059 -0.009 0.000 0.893 8 L HN 0.393 nan 8.230 nan 0.000 0.432 9 R N 0.364 120.859 120.500 -0.008 0.000 2.120 9 R HA -0.159 4.182 4.340 0.001 0.000 0.234 9 R C 0.889 177.187 176.300 -0.003 0.000 1.123 9 R CA 1.638 57.736 56.100 -0.003 0.000 0.975 9 R CB -0.066 30.233 30.300 -0.003 0.000 0.866 9 R HN 0.335 nan 8.270 nan 0.000 0.446 10 D N 0.398 120.792 120.400 -0.010 0.000 2.325 10 D HA 0.103 4.744 4.640 0.001 0.000 0.225 10 D C 0.101 176.391 176.300 -0.018 0.000 1.096 10 D CA 0.161 54.154 54.000 -0.012 0.000 0.844 10 D CB 0.103 40.892 40.800 -0.017 0.000 0.925 10 D HN 0.254 nan 8.370 nan 0.000 0.513 11 I N 3.523 124.083 120.570 -0.017 0.000 2.533 11 I HA 0.048 4.219 4.170 0.001 0.000 0.284 11 I C -1.712 174.421 176.117 0.027 0.000 1.109 11 I CA -1.329 59.956 61.300 -0.024 0.000 1.412 11 I CB 0.581 38.574 38.000 -0.013 0.000 1.396 11 I HN -0.209 nan 8.210 nan 0.000 0.543 12 P HA 0.219 nan 4.420 nan 0.000 0.275 12 P C -0.759 176.647 177.300 0.177 0.000 1.228 12 P CA -0.461 62.696 63.100 0.095 0.000 0.786 12 P CB 1.116 32.867 31.700 0.085 0.000 0.927 13 A N 4.077 126.963 122.820 0.110 0.000 2.304 13 A HA 0.558 4.878 4.320 0.001 0.000 0.271 13 A C -2.104 175.522 177.584 0.070 0.000 1.091 13 A CA -1.359 50.727 52.037 0.082 0.000 0.812 13 A CB -1.236 17.788 19.000 0.039 0.000 1.056 13 A HN 0.422 nan 8.150 nan 0.000 0.489 14 P HA 0.142 nan 4.420 nan 0.000 0.271 14 P C -0.893 176.400 177.300 -0.013 0.000 1.218 14 P CA -0.121 62.949 63.100 -0.050 0.000 0.780 14 P CB 0.441 32.060 31.700 -0.136 0.000 0.901 15 D N 1.695 122.092 120.400 -0.005 0.000 2.422 15 D HA 0.208 4.848 4.640 0.001 0.000 0.227 15 D C 1.074 177.370 176.300 -0.006 0.000 1.190 15 D CA -0.217 53.785 54.000 0.003 0.000 0.905 15 D CB 0.410 41.216 40.800 0.012 0.000 1.034 15 D HN 0.269 nan 8.370 nan 0.000 0.507 16 A N 4.325 127.143 122.820 -0.005 0.000 2.019 16 A HA -0.165 4.156 4.320 0.001 0.000 0.219 16 A C 1.918 179.505 177.584 0.003 0.000 1.164 16 A CA 0.913 52.947 52.037 -0.004 0.000 0.644 16 A CB -0.274 18.724 19.000 -0.003 0.000 0.805 16 A HN 0.601 nan 8.150 nan 0.000 0.449 17 E N 0.457 120.662 120.200 0.007 0.000 2.047 17 E HA -0.127 4.224 4.350 0.001 0.000 0.191 17 E C 2.196 178.806 176.600 0.016 0.000 0.987 17 E CA 1.286 57.693 56.400 0.012 0.000 0.799 17 E CB -0.320 29.388 29.700 0.013 0.000 0.752 17 E HN 0.469 nan 8.360 nan 0.000 0.449 18 A N 0.729 123.555 122.820 0.011 0.000 1.969 18 A HA -0.119 4.202 4.320 0.001 0.000 0.218 18 A C 2.329 179.918 177.584 0.009 0.000 1.169 18 A CA 1.520 53.562 52.037 0.009 0.000 0.635 18 A CB -0.466 18.532 19.000 -0.004 0.000 0.810 18 A HN 0.276 nan 8.150 nan 0.000 0.445 19 M N -0.634 118.968 119.600 0.002 0.000 2.175 19 M HA -0.088 4.393 4.480 0.001 0.000 0.264 19 M C 2.502 178.820 176.300 0.031 0.000 1.063 19 M CA 1.282 56.584 55.300 0.004 0.000 1.119 19 M CB -0.348 32.246 32.600 -0.009 0.000 1.377 19 M HN 0.466 nan 8.290 nan 0.000 0.415 20 A N 0.560 123.398 122.820 0.030 0.000 1.898 20 A HA -0.128 4.192 4.320 0.001 0.000 0.216 20 A C 2.174 179.794 177.584 0.060 0.000 1.181 20 A CA 1.408 53.468 52.037 0.038 0.000 0.620 20 A CB -0.560 18.456 19.000 0.027 0.000 0.819 20 A HN 0.394 nan 8.150 nan 0.000 0.442 21 R N -1.128 119.411 120.500 0.064 0.000 2.081 21 R HA -0.094 4.246 4.340 0.001 0.000 0.235 21 R C 2.287 178.683 176.300 0.161 0.000 1.131 21 R CA 1.774 57.928 56.100 0.090 0.000 0.960 21 R CB -0.692 29.653 30.300 0.074 0.000 0.856 21 R HN 0.503 nan 8.270 nan 0.000 0.436 22 T N 0.602 115.261 114.554 0.175 0.000 2.746 22 T HA -0.192 4.158 4.350 0.001 0.000 0.267 22 T C 1.713 176.598 174.700 0.308 0.000 1.039 22 T CA 1.503 63.803 62.100 0.333 0.000 1.142 22 T CB -0.122 68.826 68.868 0.134 0.000 0.866 22 T HN 0.178 nan 8.240 nan 0.000 0.444 23 Q N 1.206 121.103 119.800 0.161 0.000 2.084 23 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 23 Q C 2.531 178.585 176.000 0.090 0.000 0.978 23 Q CA 2.594 58.463 55.803 0.111 0.000 0.844 23 Q CB -0.789 27.988 28.738 0.064 0.000 0.898 23 Q HN 0.641 nan 8.270 nan 0.000 0.426 24 Q N -0.059 119.794 119.800 0.088 0.000 2.124 24 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 24 Q C 2.041 178.068 176.000 0.045 0.000 0.977 24 Q CA 1.871 57.708 55.803 0.056 0.000 0.850 24 Q CB -1.334 27.438 28.738 0.056 0.000 0.901 24 Q HN 0.804 nan 8.270 nan 0.000 0.429 25 H N -0.425 118.630 119.070 -0.024 0.000 2.357 25 H HA 0.017 4.573 4.556 0.001 0.000 0.301 25 H C 2.128 177.345 175.328 -0.185 0.000 1.082 25 H CA 1.529 57.490 56.048 -0.145 0.000 1.342 25 H CB 0.075 29.670 29.762 -0.279 0.000 1.389 25 H HN 0.528 nan 8.280 nan 0.000 0.511 26 I N 0.853 121.360 120.570 -0.105 0.000 2.315 26 I HA -0.237 3.933 4.170 0.001 0.000 0.248 26 I C 1.903 177.947 176.117 -0.122 0.000 1.117 26 I CA 1.157 62.389 61.300 -0.114 0.000 1.404 26 I CB -0.207 37.836 38.000 0.072 0.000 1.071 26 I HN 0.169 nan 8.210 nan 0.000 0.419 27 D N 0.807 121.162 120.400 -0.075 0.000 2.218 27 D HA -0.104 4.537 4.640 0.001 0.000 0.204 27 D C 2.055 178.296 176.300 -0.097 0.000 0.976 27 D CA 1.276 55.238 54.000 -0.063 0.000 0.853 27 D CB -0.268 40.514 40.800 -0.031 0.000 0.939 27 D HN 0.396 nan 8.370 nan 0.000 0.481 28 G N -0.266 108.442 108.800 -0.154 0.000 3.042 28 G HA2 0.148 4.109 3.960 0.001 0.000 0.212 28 G HA3 0.148 4.109 3.960 0.001 0.000 0.212 28 G C 0.733 175.513 174.900 -0.200 0.000 1.166 28 G CA -0.235 44.769 45.100 -0.160 0.000 0.767 28 G HN 0.154 nan 8.290 nan 0.000 0.546 29 L N 0.093 121.171 121.223 -0.241 0.000 2.472 29 L HA 0.218 4.559 4.340 0.001 0.000 0.260 29 L C 0.639 177.434 176.870 -0.126 0.000 1.209 29 L CA -1.070 53.638 54.840 -0.220 0.000 0.817 29 L CB 0.721 42.639 42.059 -0.235 0.000 1.106 29 L HN -0.085 nan 8.230 nan 0.000 0.479 30 L N 3.333 124.496 121.223 -0.100 0.000 2.450 30 L HA 0.055 4.395 4.340 0.001 0.000 0.256 30 L C 0.045 176.885 176.870 -0.050 0.000 1.374 30 L CA 0.887 55.688 54.840 -0.065 0.000 1.210 30 L CB -1.815 40.213 42.059 -0.052 0.000 1.394 30 L HN 0.605 nan 8.230 nan 0.000 0.438 31 K N 1.608 121.979 120.400 -0.048 0.000 2.685 31 K HA 0.525 4.845 4.320 0.001 0.000 0.290 31 K C -3.115 173.465 176.600 -0.032 0.000 1.018 31 K CA -1.652 54.614 56.287 -0.035 0.000 0.860 31 K CB 0.423 32.903 32.500 -0.033 0.000 1.498 31 K HN -0.226 nan 8.250 nan 0.000 0.390 32 P HA 0.212 nan 4.420 nan 0.000 0.271 32 P C -2.525 174.763 177.300 -0.020 0.000 1.216 32 P CA -0.907 62.181 63.100 -0.019 0.000 0.771 32 P CB -0.040 31.652 31.700 -0.013 0.000 0.864 33 P HA -0.009 nan 4.420 nan 0.000 0.262 33 P C 1.069 178.364 177.300 -0.009 0.000 1.182 33 P CA 1.503 64.593 63.100 -0.018 0.000 0.761 33 P CB 0.088 31.778 31.700 -0.016 0.000 0.795 34 G N 2.711 111.508 108.800 -0.004 0.000 2.184 34 G HA2 -0.336 3.624 3.960 0.001 0.000 0.264 34 G HA3 -0.336 3.624 3.960 0.001 0.000 0.264 34 G C 1.284 176.187 174.900 0.006 0.000 0.975 34 G CA 0.697 45.800 45.100 0.004 0.000 0.642 34 G HN 0.593 nan 8.290 nan 0.000 0.536 35 S N -0.481 115.219 115.700 -0.000 0.000 2.474 35 S HA 0.183 4.654 4.470 0.001 0.000 0.235 35 S C 1.890 176.493 174.600 0.006 0.000 0.997 35 S CA 1.218 59.419 58.200 0.001 0.000 0.949 35 S CB -0.097 63.101 63.200 -0.004 0.000 0.766 35 S HN 0.517 nan 8.310 nan 0.000 0.517 36 L N 1.473 122.701 121.223 0.007 0.000 2.629 36 L HA 0.294 4.635 4.340 0.001 0.000 0.230 36 L C 1.936 178.819 176.870 0.021 0.000 1.151 36 L CA 0.014 54.861 54.840 0.012 0.000 0.924 36 L CB -1.043 41.022 42.059 0.009 0.000 1.137 36 L HN 0.566 nan 8.230 nan 0.000 0.457 37 G N 1.467 110.282 108.800 0.025 0.000 2.700 37 G HA2 -0.446 3.515 3.960 0.001 0.000 0.350 37 G HA3 -0.446 3.515 3.960 0.001 0.000 0.350 37 G C 1.100 176.032 174.900 0.054 0.000 1.250 37 G CA 0.914 46.036 45.100 0.038 0.000 0.978 37 G HN 0.438 nan 8.290 nan 0.000 0.551 38 R N -0.179 120.369 120.500 0.080 0.000 2.237 38 R HA 0.117 4.458 4.340 0.001 0.000 0.219 38 R C 2.621 178.964 176.300 0.072 0.000 1.080 38 R CA 0.979 57.154 56.100 0.125 0.000 0.995 38 R CB -0.306 30.143 30.300 0.249 0.000 0.875 38 R HN 0.325 nan 8.270 nan 0.000 0.462 39 L N 1.458 122.693 121.223 0.020 0.000 2.093 39 L HA -0.116 4.225 4.340 0.001 0.000 0.208 39 L C 1.850 178.733 176.870 0.022 0.000 1.085 39 L CA 1.734 56.565 54.840 -0.016 0.000 0.755 39 L CB -0.193 41.857 42.059 -0.015 0.000 0.904 39 L HN 0.120 nan 8.230 nan 0.000 0.435 40 E N -1.586 118.638 120.200 0.040 0.000 2.047 40 E HA -0.170 4.180 4.350 0.001 0.000 0.191 40 E C 1.929 178.563 176.600 0.056 0.000 0.987 40 E CA 1.639 58.073 56.400 0.056 0.000 0.799 40 E CB -0.238 29.490 29.700 0.047 0.000 0.752 40 E HN 0.441 nan 8.360 nan 0.000 0.449 41 T N 1.967 116.554 114.554 0.056 0.000 2.788 41 T HA -0.145 4.206 4.350 0.001 0.000 0.268 41 T C 1.847 176.579 174.700 0.053 0.000 1.044 41 T CA 0.823 62.956 62.100 0.055 0.000 1.139 41 T CB -0.207 68.702 68.868 0.069 0.000 0.867 41 T HN 0.021 nan 8.240 nan 0.000 0.454 42 L N 1.505 122.766 121.223 0.063 0.000 2.046 42 L HA 0.125 4.466 4.340 0.001 0.000 0.208 42 L C 2.570 179.445 176.870 0.009 0.000 1.077 42 L CA 1.804 56.676 54.840 0.053 0.000 0.747 42 L CB -1.099 40.971 42.059 0.019 0.000 0.896 42 L HN 0.209 nan 8.230 nan 0.000 0.432 43 A N -1.180 121.642 122.820 0.003 0.000 1.902 43 A HA -0.134 4.187 4.320 0.001 0.000 0.217 43 A C 2.260 179.794 177.584 -0.083 0.000 1.181 43 A CA 1.955 53.967 52.037 -0.043 0.000 0.623 43 A CB -1.039 17.979 19.000 0.030 0.000 0.818 43 A HN 0.308 nan 8.150 nan 0.000 0.443 44 V N -0.087 119.815 119.914 -0.019 0.000 2.358 44 V HA -0.287 3.834 4.120 0.001 0.000 0.246 44 V C 2.695 178.763 176.094 -0.043 0.000 1.047 44 V CA 2.186 64.473 62.300 -0.021 0.000 1.035 44 V CB -0.763 31.070 31.823 0.017 0.000 0.658 44 V HN 0.760 nan 8.190 nan 0.000 0.452 45 Q N -0.208 119.574 119.800 -0.030 0.000 2.061 45 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 45 Q C 2.289 178.254 176.000 -0.059 0.000 0.984 45 Q CA 2.006 57.782 55.803 -0.044 0.000 0.846 45 Q CB -0.181 28.547 28.738 -0.017 0.000 0.902 45 Q HN 0.604 nan 8.270 nan 0.000 0.421 46 L N 0.160 121.354 121.223 -0.049 0.000 2.042 46 L HA -0.188 4.152 4.340 0.001 0.000 0.210 46 L C 2.596 179.423 176.870 -0.071 0.000 1.076 46 L CA 1.056 55.868 54.840 -0.046 0.000 0.749 46 L CB -0.665 41.361 42.059 -0.056 0.000 0.893 46 L HN 0.295 nan 8.230 nan 0.000 0.432 47 A N 0.245 122.991 122.820 -0.122 0.000 2.024 47 A HA -0.135 4.186 4.320 0.001 0.000 0.220 47 A C 2.287 179.831 177.584 -0.067 0.000 1.164 47 A CA 1.683 53.641 52.037 -0.133 0.000 0.643 47 A CB -1.043 17.847 19.000 -0.183 0.000 0.806 47 A HN 0.475 nan 8.150 nan 0.000 0.451 48 G N -1.308 107.456 108.800 -0.060 0.000 2.744 48 G HA2 0.206 4.166 3.960 0.001 0.000 0.211 48 G HA3 0.206 4.166 3.960 0.001 0.000 0.211 48 G C 0.666 175.550 174.900 -0.027 0.000 1.143 48 G CA -0.136 44.935 45.100 -0.049 0.000 0.788 48 G HN 0.479 nan 8.290 nan 0.000 0.534 49 M N 1.118 120.720 119.600 0.004 0.000 2.156 49 M HA 0.192 4.673 4.480 0.001 0.000 0.345 49 M C -1.624 174.758 176.300 0.136 0.000 1.398 49 M CA -1.620 53.763 55.300 0.138 0.000 1.148 49 M CB 1.782 34.500 32.600 0.198 0.000 1.663 49 M HN -0.149 nan 8.290 nan 0.000 0.464 50 P HA -0.164 nan 4.420 nan 0.000 0.217 50 P C 1.327 178.667 177.300 0.066 0.000 1.148 50 P CA 1.320 64.475 63.100 0.092 0.000 0.834 50 P CB 0.058 31.814 31.700 0.093 0.000 0.783 51 G N -0.944 107.903 108.800 0.079 0.000 2.559 51 G HA2 -0.143 3.817 3.960 0.001 0.000 0.216 51 G HA3 -0.143 3.817 3.960 0.001 0.000 0.216 51 G C 1.154 176.076 174.900 0.037 0.000 1.126 51 G CA 0.171 45.300 45.100 0.049 0.000 0.778 51 G HN 0.272 nan 8.290 nan 0.000 0.543 52 L N 0.008 121.256 121.223 0.041 0.000 2.592 52 L HA 0.150 4.490 4.340 0.001 0.000 0.227 52 L C 0.340 177.213 176.870 0.005 0.000 1.127 52 L CA -0.264 54.586 54.840 0.017 0.000 0.884 52 L CB -0.279 41.787 42.059 0.012 0.000 1.065 52 L HN 0.114 nan 8.230 nan 0.000 0.457 53 N N 0.949 119.656 118.700 0.012 0.000 2.738 53 N HA -0.194 4.546 4.740 0.001 0.000 0.249 53 N C 1.048 176.561 175.510 0.004 0.000 1.047 53 N CA 0.977 54.031 53.050 0.008 0.000 0.707 53 N CB -1.727 36.762 38.487 0.004 0.000 0.937 53 N HN 0.567 nan 8.380 nan 0.000 0.545 54 G N -1.945 106.854 108.800 -0.002 0.000 2.166 54 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 54 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 54 G C 0.122 174.997 174.900 -0.042 0.000 0.986 54 G CA 1.252 46.345 45.100 -0.012 0.000 0.683 54 G HN 1.065 nan 8.290 nan 0.000 0.527 55 T N 0.074 114.586 114.554 -0.069 0.000 2.932 55 T HA 0.618 4.968 4.350 0.001 0.000 0.318 55 T C -3.111 171.480 174.700 -0.181 0.000 1.265 55 T CA -0.751 61.254 62.100 -0.158 0.000 1.036 55 T CB 2.638 71.519 68.868 0.020 0.000 1.209 55 T HN 0.001 nan 8.240 nan 0.000 0.484 56 P HA 0.277 nan 4.420 nan 0.000 0.276 56 P C -1.276 176.038 177.300 0.022 0.000 1.264 56 P CA -0.027 62.942 63.100 -0.218 0.000 0.769 56 P CB 0.199 31.670 31.700 -0.381 0.000 0.840 57 Q N 1.574 121.380 119.800 0.010 0.000 2.482 57 Q HA 0.707 5.047 4.340 0.001 0.000 0.286 57 Q C -1.865 174.127 176.000 -0.014 0.000 1.007 57 Q CA -1.198 54.612 55.803 0.012 0.000 0.801 57 Q CB 1.676 30.399 28.738 -0.026 0.000 1.455 57 Q HN 0.086 nan 8.270 nan 0.000 0.398 58 V N 1.438 121.338 119.914 -0.024 0.000 2.525 58 V HA 0.654 4.775 4.120 0.001 0.000 0.299 58 V C 0.110 176.174 176.094 -0.049 0.000 1.034 58 V CA 0.125 62.403 62.300 -0.036 0.000 0.863 58 V CB 1.208 33.016 31.823 -0.025 0.000 0.999 58 V HN 0.994 nan 8.190 nan 0.000 0.423 59 G N 3.253 112.015 108.800 -0.064 0.000 3.387 59 G HA2 0.313 4.273 3.960 0.001 0.000 0.195 59 G HA3 0.313 4.273 3.960 0.001 0.000 0.195 59 G C -0.062 174.794 174.900 -0.072 0.000 1.853 59 G CA -0.148 44.913 45.100 -0.064 0.000 0.879 59 G HN 0.540 nan 8.290 nan 0.000 0.651 60 E N 0.770 120.917 120.200 -0.089 0.000 2.349 60 E HA 0.453 4.803 4.350 0.001 0.000 0.265 60 E C -0.756 175.759 176.600 -0.141 0.000 1.064 60 E CA 0.085 56.430 56.400 -0.091 0.000 0.886 60 E CB 1.576 31.227 29.700 -0.081 0.000 1.036 60 E HN 0.182 nan 8.360 nan 0.000 0.413 61 K N 0.276 120.612 120.400 -0.108 0.000 2.316 61 K HA 0.727 5.047 4.320 0.001 0.000 0.251 61 K C -1.029 175.520 176.600 -0.084 0.000 0.934 61 K CA -0.624 55.587 56.287 -0.126 0.000 0.802 61 K CB 2.300 34.763 32.500 -0.062 0.000 1.171 61 K HN 0.493 nan 8.250 nan 0.000 0.426 62 A N 1.601 124.349 122.820 -0.119 0.000 2.422 62 A HA 0.659 4.979 4.320 0.001 0.000 0.302 62 A C -1.310 176.329 177.584 0.091 0.000 1.041 62 A CA -0.748 51.295 52.037 0.010 0.000 0.708 62 A CB 1.272 20.231 19.000 -0.068 0.000 1.257 62 A HN 0.390 nan 8.150 nan 0.000 0.414 63 V N 2.836 122.842 119.914 0.153 0.000 2.384 63 V HA 0.406 4.527 4.120 0.001 0.000 0.287 63 V C -0.862 175.346 176.094 0.190 0.000 1.020 63 V CA -0.417 61.977 62.300 0.156 0.000 0.850 63 V CB 1.154 33.051 31.823 0.123 0.000 0.987 63 V HN 0.704 nan 8.190 nan 0.000 0.436 64 L N 6.115 127.443 121.223 0.175 0.000 2.265 64 L HA 0.500 4.841 4.340 0.001 0.000 0.289 64 L C -0.116 176.824 176.870 0.118 0.000 1.033 64 L CA 0.072 55.010 54.840 0.164 0.000 0.814 64 L CB 1.712 43.855 42.059 0.140 0.000 1.203 64 L HN 0.415 nan 8.230 nan 0.000 0.423 65 V N 4.845 124.825 119.914 0.110 0.000 2.328 65 V HA 0.437 4.557 4.120 0.001 0.000 0.278 65 V C 0.113 176.240 176.094 0.054 0.000 1.021 65 V CA -0.679 61.668 62.300 0.078 0.000 0.838 65 V CB 1.316 33.184 31.823 0.075 0.000 0.999 65 V HN 0.564 nan 8.190 nan 0.000 0.447 66 M N 4.503 124.132 119.600 0.048 0.000 2.108 66 M HA 0.380 4.860 4.480 0.001 0.000 0.354 66 M C -0.500 175.830 176.300 0.049 0.000 1.229 66 M CA -0.131 55.190 55.300 0.035 0.000 1.081 66 M CB 0.568 33.191 32.600 0.037 0.000 1.606 66 M HN 0.528 nan 8.290 nan 0.000 0.467 67 C N 3.086 122.408 119.300 0.036 0.000 2.351 67 C HA 1.001 5.462 4.460 0.001 0.000 0.326 67 C C 0.339 175.357 174.990 0.046 0.000 1.272 67 C CA -0.603 58.442 59.018 0.045 0.000 1.650 67 C CB 0.710 28.466 27.740 0.027 0.000 2.257 67 C HN 0.982 nan 8.230 nan 0.000 0.505 68 A N 2.591 125.448 122.820 0.061 0.000 2.597 68 A HA 0.708 5.028 4.320 0.001 0.000 0.292 68 A C -1.768 175.808 177.584 -0.012 0.000 1.057 68 A CA -0.465 51.592 52.037 0.033 0.000 0.674 68 A CB 0.952 19.988 19.000 0.060 0.000 1.278 68 A HN 0.742 nan 8.150 nan 0.000 0.416 69 D N 0.539 120.905 120.400 -0.056 0.000 2.326 69 D HA 0.524 5.165 4.640 0.001 0.000 0.251 69 D C -0.910 175.252 176.300 -0.231 0.000 1.023 69 D CA 0.061 54.042 54.000 -0.033 0.000 0.966 69 D CB 0.918 41.706 40.800 -0.019 0.000 1.156 69 D HN 0.546 nan 8.370 nan 0.000 0.494 70 H N -0.489 118.598 119.070 0.027 0.000 2.589 70 H HA 0.240 4.796 4.556 0.001 0.000 0.351 70 H C 0.894 176.264 175.328 0.071 0.000 1.074 70 H CA -0.600 55.458 56.048 0.017 0.000 1.203 70 H CB 2.177 31.963 29.762 0.040 0.000 1.558 70 H HN 0.580 nan 8.280 nan 0.000 0.522 71 G N 1.677 110.546 108.800 0.115 0.000 2.448 71 G HA2 -0.199 3.762 3.960 0.001 0.000 0.219 71 G HA3 -0.199 3.762 3.960 0.001 0.000 0.219 71 G C 1.430 176.423 174.900 0.155 0.000 1.127 71 G CA 0.573 45.743 45.100 0.116 0.000 0.766 71 G HN 0.458 nan 8.290 nan 0.000 0.552 72 V N -0.169 119.832 119.914 0.145 0.000 3.078 72 V HA -0.034 4.087 4.120 0.001 0.000 0.265 72 V C 2.048 178.207 176.094 0.108 0.000 1.122 72 V CA 1.343 63.700 62.300 0.094 0.000 1.141 72 V CB -0.407 31.444 31.823 0.048 0.000 0.735 72 V HN 0.640 nan 8.190 nan 0.000 0.498 73 W N 0.961 122.280 121.300 0.030 0.000 2.350 73 W HA -0.194 4.467 4.660 0.001 0.000 0.289 73 W C 1.825 178.351 176.519 0.012 0.000 1.215 73 W CA 1.782 59.139 57.345 0.021 0.000 1.236 73 W CB -0.036 29.447 29.460 0.039 0.000 1.130 73 W HN 0.351 nan 8.180 nan 0.000 0.541 74 D N 0.225 120.760 120.400 0.226 0.000 2.351 74 D HA -0.147 4.493 4.640 0.001 0.000 0.216 74 D C 1.510 177.761 176.300 -0.082 0.000 0.968 74 D CA 1.061 55.122 54.000 0.102 0.000 0.899 74 D CB -0.321 40.575 40.800 0.160 0.000 0.907 74 D HN 0.315 nan 8.370 nan 0.000 0.514 75 E N -0.071 120.066 120.200 -0.106 0.000 2.494 75 E HA 0.109 4.459 4.350 0.001 0.000 0.193 75 E C 1.279 177.768 176.600 -0.186 0.000 1.074 75 E CA 0.191 56.523 56.400 -0.114 0.000 0.867 75 E CB 0.044 29.701 29.700 -0.073 0.000 0.924 75 E HN 0.276 nan 8.360 nan 0.000 0.502 76 G N 1.513 110.114 108.800 -0.331 0.000 2.176 76 G HA2 -0.316 3.645 3.960 0.001 0.000 0.252 76 G HA3 -0.316 3.645 3.960 0.001 0.000 0.252 76 G C 0.978 175.698 174.900 -0.301 0.000 1.024 76 G CA 0.540 45.418 45.100 -0.369 0.000 0.755 76 G HN 0.337 nan 8.290 nan 0.000 0.507 77 V N -3.701 116.035 119.914 -0.298 0.000 3.623 77 V HA 0.734 4.854 4.120 0.001 0.000 0.271 77 V C 1.003 176.988 176.094 -0.183 0.000 1.248 77 V CA 1.021 63.205 62.300 -0.193 0.000 1.156 77 V CB -0.029 31.715 31.823 -0.132 0.000 0.870 77 V HN 1.879 nan 8.190 nan 0.000 0.453 78 A N 0.117 122.768 122.820 -0.283 0.000 2.486 78 A HA 0.711 5.032 4.320 0.001 0.000 0.300 78 A C 0.234 177.738 177.584 -0.133 0.000 1.048 78 A CA 0.171 52.120 52.037 -0.146 0.000 0.696 78 A CB 2.105 21.098 19.000 -0.011 0.000 1.278 78 A HN 0.936 nan 8.150 nan 0.000 0.405 79 V N -0.600 119.310 119.914 -0.008 0.000 3.506 79 V HA 0.174 4.294 4.120 0.001 0.000 0.263 79 V C 0.665 176.843 176.094 0.140 0.000 1.203 79 V CA 0.899 63.218 62.300 0.031 0.000 1.133 79 V CB -0.483 31.349 31.823 0.014 0.000 0.802 79 V HN 0.550 nan 8.190 nan 0.000 0.459 80 S N 2.583 118.403 115.700 0.200 0.000 2.548 80 S HA 0.440 4.911 4.470 0.001 0.000 0.277 80 S C -2.301 172.509 174.600 0.350 0.000 1.315 80 S CA -0.420 57.910 58.200 0.218 0.000 1.050 80 S CB 0.772 64.073 63.200 0.168 0.000 0.918 80 S HN 0.350 nan 8.310 nan 0.000 0.497 81 P HA 0.112 nan 4.420 nan 0.000 0.268 81 P C 0.678 177.912 177.300 -0.110 0.000 1.205 81 P CA -0.255 62.922 63.100 0.128 0.000 0.771 81 P CB 0.509 32.238 31.700 0.049 0.000 0.858 82 K N 3.069 123.115 120.400 -0.591 0.000 2.103 82 K HA -0.148 4.173 4.320 0.001 0.000 0.207 82 K C 1.650 178.040 176.600 -0.351 0.000 1.048 82 K CA 1.144 56.957 56.287 -0.791 0.000 0.930 82 K CB -0.363 31.388 32.500 -1.248 0.000 0.716 82 K HN 0.420 nan 8.250 nan 0.000 0.444 83 I N 0.717 121.137 120.570 -0.249 0.000 2.700 83 I HA -0.215 3.956 4.170 0.001 0.000 0.261 83 I C 1.383 177.451 176.117 -0.082 0.000 1.219 83 I CA 0.563 61.779 61.300 -0.140 0.000 1.463 83 I CB 0.180 38.118 38.000 -0.103 0.000 1.092 83 I HN -0.007 nan 8.210 nan 0.000 0.452 84 V N 0.925 120.801 119.914 -0.065 0.000 2.469 84 V HA -0.319 3.802 4.120 0.001 0.000 0.251 84 V C 2.380 178.466 176.094 -0.014 0.000 1.064 84 V CA 2.458 64.746 62.300 -0.020 0.000 1.066 84 V CB -1.134 30.695 31.823 0.011 0.000 0.667 84 V HN 0.529 nan 8.190 nan 0.000 0.461 85 T N 0.506 115.045 114.554 -0.024 0.000 2.684 85 T HA -0.208 4.143 4.350 0.001 0.000 0.267 85 T C 2.085 176.780 174.700 -0.009 0.000 1.036 85 T CA 1.753 63.851 62.100 -0.002 0.000 1.148 85 T CB -0.468 68.400 68.868 0.000 0.000 0.863 85 T HN 0.598 nan 8.240 nan 0.000 0.436 86 A N 1.022 123.825 122.820 -0.027 0.000 1.902 86 A HA -0.000 4.320 4.320 0.001 0.000 0.217 86 A C 2.331 179.904 177.584 -0.017 0.000 1.181 86 A CA 1.195 53.217 52.037 -0.025 0.000 0.623 86 A CB -0.789 18.188 19.000 -0.038 0.000 0.818 86 A HN 0.519 nan 8.150 nan 0.000 0.443 87 I N -0.879 119.680 120.570 -0.018 0.000 2.179 87 I HA -0.260 3.910 4.170 0.001 0.000 0.242 87 I C 2.746 178.862 176.117 -0.002 0.000 1.088 87 I CA 1.267 62.560 61.300 -0.010 0.000 1.357 87 I CB -0.364 37.630 38.000 -0.010 0.000 1.051 87 I HN 0.291 nan 8.210 nan 0.000 0.409 88 Q N 0.601 120.403 119.800 0.003 0.000 2.170 88 Q HA -0.123 4.217 4.340 0.001 0.000 0.203 88 Q C 2.373 178.380 176.000 0.011 0.000 0.976 88 Q CA 1.747 57.556 55.803 0.010 0.000 0.858 88 Q CB -0.365 28.384 28.738 0.018 0.000 0.907 88 Q HN 0.565 nan 8.270 nan 0.000 0.433 89 A N 0.556 123.380 122.820 0.008 0.000 1.902 89 A HA -0.083 4.237 4.320 0.001 0.000 0.217 89 A C 2.265 179.851 177.584 0.003 0.000 1.181 89 A CA 1.838 53.879 52.037 0.007 0.000 0.623 89 A CB -0.595 18.407 19.000 0.003 0.000 0.818 89 A HN 0.361 nan 8.150 nan 0.000 0.443 90 A N 0.155 122.974 122.820 -0.001 0.000 1.930 90 A HA -0.159 4.161 4.320 0.001 0.000 0.217 90 A C 1.864 179.448 177.584 0.000 0.000 1.175 90 A CA 1.613 53.648 52.037 -0.003 0.000 0.627 90 A CB -0.584 18.412 19.000 -0.006 0.000 0.815 90 A HN 0.520 nan 8.150 nan 0.000 0.443 91 N N -0.181 118.520 118.700 0.003 0.000 2.289 91 N HA -0.113 4.628 4.740 0.001 0.000 0.184 91 N C 1.581 177.096 175.510 0.007 0.000 1.016 91 N CA 1.249 54.302 53.050 0.005 0.000 0.872 91 N CB -0.368 38.124 38.487 0.008 0.000 0.973 91 N HN 0.400 nan 8.380 nan 0.000 0.433 92 M N 0.307 119.913 119.600 0.010 0.000 2.213 92 M HA -0.079 4.401 4.480 0.001 0.000 0.263 92 M C 1.883 178.187 176.300 0.007 0.000 1.062 92 M CA 1.296 56.604 55.300 0.014 0.000 1.105 92 M CB -1.382 31.230 32.600 0.019 0.000 1.385 92 M HN 0.237 nan 8.290 nan 0.000 0.417 93 T N -2.553 112.002 114.554 0.001 0.000 3.085 93 T HA 0.006 4.356 4.350 0.001 0.000 0.263 93 T C 1.693 176.390 174.700 -0.005 0.000 1.127 93 T CA 0.542 62.639 62.100 -0.005 0.000 1.103 93 T CB -0.142 68.722 68.868 -0.008 0.000 0.921 93 T HN 0.398 nan 8.240 nan 0.000 0.510 94 R N 0.167 120.667 120.500 -0.001 0.000 2.334 94 R HA 0.387 4.727 4.340 0.001 0.000 0.212 94 R C 1.684 177.985 176.300 0.001 0.000 0.897 94 R CA 0.324 56.423 56.100 -0.001 0.000 1.056 94 R CB 0.280 30.581 30.300 0.000 0.000 1.046 94 R HN 0.473 nan 8.270 nan 0.000 0.513 95 G N 1.390 110.192 108.800 0.004 0.000 2.160 95 G HA2 -0.312 3.648 3.960 0.001 0.000 0.251 95 G HA3 -0.312 3.648 3.960 0.001 0.000 0.251 95 G C 0.730 175.635 174.900 0.008 0.000 1.008 95 G CA 0.914 46.018 45.100 0.006 0.000 0.724 95 G HN 0.455 nan 8.290 nan 0.000 0.514 96 T N -2.135 112.424 114.554 0.008 0.000 3.069 96 T HA 0.397 4.748 4.350 0.001 0.000 0.252 96 T C 1.315 176.022 174.700 0.012 0.000 1.053 96 T CA 1.137 63.242 62.100 0.009 0.000 0.964 96 T CB 0.364 69.236 68.868 0.008 0.000 1.005 96 T HN 1.230 nan 8.240 nan 0.000 0.532 97 T N -1.381 113.181 114.554 0.014 0.000 2.816 97 T HA 0.567 4.917 4.350 0.001 0.000 0.282 97 T C 1.799 176.510 174.700 0.017 0.000 0.993 97 T CA -0.062 62.049 62.100 0.017 0.000 0.994 97 T CB 1.015 69.896 68.868 0.021 0.000 1.025 97 T HN 0.084 nan 8.240 nan 0.000 0.529 98 G N -0.294 108.517 108.800 0.018 0.000 2.446 98 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 98 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 98 G C 1.521 176.432 174.900 0.018 0.000 1.168 98 G CA 0.869 45.978 45.100 0.016 0.000 0.771 98 G HN 0.724 nan 8.290 nan 0.000 0.551 99 V N 0.205 120.134 119.914 0.025 0.000 2.515 99 V HA -0.157 3.963 4.120 0.001 0.000 0.250 99 V C 2.872 178.985 176.094 0.032 0.000 1.058 99 V CA 2.096 64.415 62.300 0.031 0.000 1.064 99 V CB -0.654 31.195 31.823 0.043 0.000 0.675 99 V HN 0.486 nan 8.190 nan 0.000 0.461 100 C N -0.729 118.588 119.300 0.028 0.000 2.432 100 C HA -0.113 4.348 4.460 0.001 0.000 0.277 100 C C 2.636 177.639 174.990 0.021 0.000 1.249 100 C CA 1.363 60.396 59.018 0.025 0.000 1.725 100 C CB -0.931 26.820 27.740 0.020 0.000 2.028 100 C HN 0.492 nan 8.230 nan 0.000 0.477 101 V N 0.880 120.805 119.914 0.017 0.000 2.343 101 V HA -0.199 3.922 4.120 0.001 0.000 0.247 101 V C 2.271 178.374 176.094 0.015 0.000 1.051 101 V CA 1.828 64.137 62.300 0.014 0.000 1.036 101 V CB -0.572 31.259 31.823 0.012 0.000 0.654 101 V HN 0.553 nan 8.190 nan 0.000 0.451 102 L N -0.103 121.130 121.223 0.017 0.000 2.156 102 L HA -0.068 4.272 4.340 0.001 0.000 0.208 102 L C 2.679 179.563 176.870 0.023 0.000 1.095 102 L CA 1.289 56.140 54.840 0.017 0.000 0.770 102 L CB -0.744 41.323 42.059 0.014 0.000 0.914 102 L HN 0.345 nan 8.230 nan 0.000 0.439 103 A N 0.204 123.040 122.820 0.028 0.000 1.930 103 A HA -0.112 4.209 4.320 0.001 0.000 0.217 103 A C 2.549 180.148 177.584 0.025 0.000 1.175 103 A CA 1.528 53.584 52.037 0.033 0.000 0.627 103 A CB -0.581 18.445 19.000 0.044 0.000 0.815 103 A HN 0.370 nan 8.150 nan 0.000 0.443 104 A N -1.015 121.817 122.820 0.021 0.000 1.933 104 A HA -0.200 4.120 4.320 0.001 0.000 0.218 104 A C 2.125 179.716 177.584 0.013 0.000 1.175 104 A CA 2.054 54.100 52.037 0.015 0.000 0.628 104 A CB -0.470 18.537 19.000 0.012 0.000 0.814 104 A HN 0.508 nan 8.150 nan 0.000 0.444 105 Q N -0.468 119.340 119.800 0.014 0.000 2.167 105 Q HA 0.051 4.392 4.340 0.001 0.000 0.202 105 Q C 1.819 177.827 176.000 0.013 0.000 0.970 105 Q CA 1.699 57.510 55.803 0.013 0.000 0.855 105 Q CB -0.435 28.311 28.738 0.014 0.000 0.911 105 Q HN 0.589 nan 8.270 nan 0.000 0.438 106 A N -1.281 121.548 122.820 0.016 0.000 2.251 106 A HA 0.423 4.744 4.320 0.001 0.000 0.209 106 A C 1.314 178.904 177.584 0.010 0.000 1.187 106 A CA 0.604 52.650 52.037 0.015 0.000 0.823 106 A CB -0.472 18.541 19.000 0.020 0.000 0.846 106 A HN 0.502 nan 8.150 nan 0.000 0.486 107 G N -1.540 107.266 108.800 0.010 0.000 2.198 107 G HA2 0.114 4.074 3.960 0.001 0.000 0.257 107 G HA3 0.114 4.074 3.960 0.001 0.000 0.257 107 G C 0.259 175.163 174.900 0.006 0.000 1.042 107 G CA 0.474 45.578 45.100 0.006 0.000 0.791 107 G HN 1.572 nan 8.290 nan 0.000 0.502 108 A N -1.088 121.741 122.820 0.016 0.000 2.320 108 A HA 1.035 5.355 4.320 0.001 0.000 0.334 108 A C 0.255 177.865 177.584 0.043 0.000 1.147 108 A CA 0.657 52.708 52.037 0.024 0.000 0.820 108 A CB 1.175 20.192 19.000 0.029 0.000 1.218 108 A HN 1.704 nan 8.150 nan 0.000 0.482 109 K N 0.447 120.889 120.400 0.070 0.000 2.130 109 K HA 0.658 4.979 4.320 0.001 0.000 0.268 109 K C -0.711 175.989 176.600 0.167 0.000 0.983 109 K CA -0.513 55.828 56.287 0.090 0.000 0.893 109 K CB 1.245 33.803 32.500 0.097 0.000 1.066 109 K HN 0.897 nan 8.250 nan 0.000 0.450 110 V N 3.941 123.922 119.914 0.112 0.000 2.427 110 V HA 0.313 4.434 4.120 0.001 0.000 0.286 110 V C -0.206 175.968 176.094 0.134 0.000 1.034 110 V CA -0.738 61.652 62.300 0.150 0.000 0.893 110 V CB 0.911 32.783 31.823 0.082 0.000 0.982 110 V HN 0.907 nan 8.190 nan 0.000 0.452 111 H N 3.388 122.517 119.070 0.098 0.000 2.551 111 H HA 0.428 4.985 4.556 0.001 0.000 0.321 111 H C -0.891 174.482 175.328 0.075 0.000 1.028 111 H CA -0.596 55.522 56.048 0.117 0.000 1.215 111 H CB 2.036 31.928 29.762 0.217 0.000 1.414 111 H HN 0.420 nan 8.280 nan 0.000 0.480 112 V N 6.425 126.406 119.914 0.112 0.000 2.383 112 V HA 0.255 4.376 4.120 0.001 0.000 0.275 112 V C 0.458 176.565 176.094 0.021 0.000 1.036 112 V CA -0.387 61.949 62.300 0.059 0.000 0.889 112 V CB 0.851 32.691 31.823 0.029 0.000 0.985 112 V HN 0.582 nan 8.190 nan 0.000 0.459 113 I N 3.680 124.249 120.570 -0.002 0.000 2.436 113 I HA 0.372 4.543 4.170 0.001 0.000 0.289 113 I C -0.574 175.512 176.117 -0.052 0.000 1.010 113 I CA -0.481 60.779 61.300 -0.066 0.000 1.098 113 I CB 2.017 39.938 38.000 -0.131 0.000 1.266 113 I HN 0.509 nan 8.210 nan 0.000 0.434 114 D N 6.310 126.671 120.400 -0.064 0.000 2.347 114 D HA 0.201 4.842 4.640 0.001 0.000 0.235 114 D C 0.588 176.838 176.300 -0.082 0.000 1.149 114 D CA -0.301 53.667 54.000 -0.054 0.000 0.850 114 D CB 1.589 42.358 40.800 -0.051 0.000 1.061 114 D HN 0.362 nan 8.370 nan 0.000 0.487 115 V N 1.532 121.408 119.914 -0.064 0.000 3.578 115 V HA 0.570 4.691 4.120 0.001 0.000 0.290 115 V C 0.979 176.975 176.094 -0.163 0.000 1.376 115 V CA 0.287 62.520 62.300 -0.113 0.000 1.083 115 V CB 0.290 32.081 31.823 -0.054 0.000 0.911 115 V HN 0.633 nan 8.190 nan 0.000 0.433 116 G N 0.663 109.429 108.800 -0.057 0.000 4.154 116 G HA2 0.187 4.148 3.960 0.001 0.000 0.228 116 G HA3 0.187 4.148 3.960 0.001 0.000 0.228 116 G C -0.399 174.539 174.900 0.062 0.000 2.157 116 G CA -0.599 44.510 45.100 0.015 0.000 1.088 116 G HN 0.319 nan 8.290 nan 0.000 0.506 117 I N 0.856 121.430 120.570 0.006 0.000 2.588 117 I HA 0.143 4.314 4.170 0.001 0.000 0.283 117 I C 0.136 176.246 176.117 -0.010 0.000 1.119 117 I CA -0.167 61.132 61.300 -0.003 0.000 1.419 117 I CB 1.105 39.096 38.000 -0.015 0.000 1.394 117 I HN 0.033 nan 8.210 nan 0.000 0.562 118 D N 6.206 126.594 120.400 -0.021 0.000 2.619 118 D HA 0.544 5.184 4.640 0.001 0.000 0.224 118 D C -0.441 175.833 176.300 -0.044 0.000 1.133 118 D CA 0.191 54.173 54.000 -0.029 0.000 1.017 118 D CB 0.012 40.786 40.800 -0.043 0.000 1.077 118 D HN 0.643 nan 8.370 nan 0.000 0.503 119 A N 1.945 124.744 122.820 -0.035 0.000 2.511 119 A HA 0.396 4.716 4.320 0.001 0.000 0.293 119 A C -0.532 177.034 177.584 -0.030 0.000 1.098 119 A CA -0.844 51.170 52.037 -0.037 0.000 0.643 119 A CB 0.665 19.641 19.000 -0.041 0.000 1.302 119 A HN 0.221 nan 8.150 nan 0.000 0.446 120 E N 0.659 120.842 120.200 -0.028 0.000 2.404 120 E HA 0.326 4.677 4.350 0.001 0.000 0.261 120 E C -2.183 174.401 176.600 -0.026 0.000 1.074 120 E CA -1.207 55.178 56.400 -0.025 0.000 0.917 120 E CB 0.038 29.725 29.700 -0.022 0.000 0.965 120 E HN 0.319 nan 8.360 nan 0.000 0.433 121 P HA -0.013 nan 4.420 nan 0.000 0.266 121 P C -0.747 176.539 177.300 -0.024 0.000 1.195 121 P CA 0.576 63.659 63.100 -0.028 0.000 0.768 121 P CB 0.349 32.032 31.700 -0.029 0.000 0.838 122 I N 5.045 125.601 120.570 -0.023 0.000 2.321 122 I HA 0.268 4.439 4.170 0.001 0.000 0.291 122 I C -2.023 174.083 176.117 -0.018 0.000 0.998 122 I CA -2.472 58.817 61.300 -0.019 0.000 1.227 122 I CB 1.179 39.169 38.000 -0.017 0.000 1.368 122 I HN 0.170 nan 8.210 nan 0.000 0.466 123 P HA 0.132 nan 4.420 nan 0.000 0.268 123 P C 0.867 178.159 177.300 -0.013 0.000 1.204 123 P CA 0.504 63.596 63.100 -0.013 0.000 0.768 123 P CB 0.745 32.438 31.700 -0.011 0.000 0.842 124 G N 0.890 109.683 108.800 -0.012 0.000 2.217 124 G HA2 -0.205 3.756 3.960 0.001 0.000 0.246 124 G HA3 -0.205 3.756 3.960 0.001 0.000 0.246 124 G C 0.055 174.947 174.900 -0.013 0.000 0.990 124 G CA -0.101 44.991 45.100 -0.012 0.000 0.627 124 G HN 0.545 nan 8.290 nan 0.000 0.522 125 V N 1.711 121.616 119.914 -0.015 0.000 2.481 125 V HA 0.546 4.666 4.120 0.001 0.000 0.286 125 V C 1.143 177.221 176.094 -0.026 0.000 1.042 125 V CA -0.709 61.581 62.300 -0.017 0.000 0.928 125 V CB 1.850 33.661 31.823 -0.019 0.000 0.986 125 V HN 0.283 nan 8.190 nan 0.000 0.462 126 V N 4.398 124.292 119.914 -0.033 0.000 2.529 126 V HA 0.064 4.184 4.120 0.001 0.000 0.292 126 V C 0.565 176.606 176.094 -0.089 0.000 1.028 126 V CA -0.028 62.234 62.300 -0.063 0.000 1.074 126 V CB 0.673 32.419 31.823 -0.128 0.000 0.958 126 V HN 0.888 nan 8.190 nan 0.000 0.481 127 N N 5.871 124.524 118.700 -0.077 0.000 2.439 127 N HA 0.410 5.151 4.740 0.001 0.000 0.249 127 N C -0.258 175.189 175.510 -0.105 0.000 1.003 127 N CA -0.189 52.812 53.050 -0.082 0.000 0.942 127 N CB 0.973 39.425 38.487 -0.059 0.000 1.115 127 N HN 0.680 nan 8.380 nan 0.000 0.505 128 M N 3.076 122.600 119.600 -0.127 0.000 3.017 128 M HA 0.168 4.648 4.480 0.001 0.000 0.423 128 M C -0.253 175.945 176.300 -0.169 0.000 1.395 128 M CA -0.491 54.723 55.300 -0.143 0.000 0.816 128 M CB 0.592 33.093 32.600 -0.165 0.000 1.440 128 M HN 0.270 nan 8.290 nan 0.000 0.506 129 R N -0.412 119.992 120.500 -0.159 0.000 2.489 129 R HA 0.228 4.569 4.340 0.001 0.000 0.287 129 R C 0.553 176.680 176.300 -0.288 0.000 1.053 129 R CA -0.362 55.612 56.100 -0.209 0.000 1.036 129 R CB 0.559 30.771 30.300 -0.147 0.000 0.966 129 R HN 0.010 nan 8.270 nan 0.000 0.432 130 V N 1.644 121.249 119.914 -0.515 0.000 2.446 130 V HA 0.097 4.218 4.120 0.001 0.000 0.244 130 V C 0.996 176.836 176.094 -0.423 0.000 1.039 130 V CA 1.872 63.808 62.300 -0.607 0.000 1.045 130 V CB -0.463 30.642 31.823 -1.196 0.000 0.681 130 V HN 1.002 nan 8.190 nan 0.000 0.459 131 A N -1.089 121.498 122.820 -0.388 0.000 2.540 131 A HA 0.583 4.903 4.320 0.001 0.000 0.291 131 A C -0.677 176.914 177.584 0.011 0.000 1.083 131 A CA -0.771 51.214 52.037 -0.088 0.000 0.650 131 A CB 0.740 19.779 19.000 0.065 0.000 1.292 131 A HN 0.093 nan 8.150 nan 0.000 0.435 132 R N 0.823 121.348 120.500 0.041 0.000 2.893 132 R HA 0.440 4.780 4.340 0.001 0.000 0.243 132 R C 0.490 176.838 176.300 0.080 0.000 1.481 132 R CA 1.062 57.186 56.100 0.040 0.000 1.250 132 R CB -0.244 30.063 30.300 0.011 0.000 1.213 132 R HN 1.917 nan 8.270 nan 0.000 0.609 133 G N 1.150 110.032 108.800 0.137 0.000 2.716 133 G HA2 -0.243 3.717 3.960 0.001 0.000 0.686 133 G HA3 -0.243 3.717 3.960 0.001 0.000 0.686 133 G C 0.107 175.077 174.900 0.116 0.000 1.337 133 G CA -0.598 44.554 45.100 0.085 0.000 0.829 133 G HN 0.723 nan 8.290 nan 0.000 0.599 134 C N 1.050 120.216 119.300 -0.223 0.000 2.345 134 C HA 0.987 5.448 4.460 0.001 0.000 0.369 134 C C 1.563 176.447 174.990 -0.177 0.000 1.273 134 C CA 0.049 58.789 59.018 -0.463 0.000 2.310 134 C CB 0.859 27.935 27.740 -1.106 0.000 2.219 134 C HN 2.280 nan 8.230 nan 0.000 0.587 135 G N 1.043 109.760 108.800 -0.138 0.000 2.544 135 G HA2 0.259 4.220 3.960 0.001 0.000 0.242 135 G HA3 0.259 4.220 3.960 0.001 0.000 0.242 135 G C -0.016 174.860 174.900 -0.040 0.000 1.247 135 G CA -0.172 44.897 45.100 -0.052 0.000 0.840 135 G HN 1.015 nan 8.290 nan 0.000 0.578 136 N N 1.109 119.809 118.700 -0.001 0.000 2.406 136 N HA -0.017 4.723 4.740 0.001 0.000 0.265 136 N C 1.787 177.297 175.510 -0.000 0.000 1.203 136 N CA -0.524 52.537 53.050 0.017 0.000 0.945 136 N CB 0.323 38.828 38.487 0.029 0.000 1.165 136 N HN 0.479 nan 8.380 nan 0.000 0.485 137 I N 1.247 121.815 120.570 -0.003 0.000 2.700 137 I HA -0.072 4.098 4.170 0.001 0.000 0.261 137 I C 1.525 177.632 176.117 -0.015 0.000 1.219 137 I CA 0.906 62.197 61.300 -0.016 0.000 1.463 137 I CB -0.242 37.747 38.000 -0.018 0.000 1.092 137 I HN 0.389 nan 8.210 nan 0.000 0.452 138 A N 1.536 124.350 122.820 -0.010 0.000 2.119 138 A HA 0.033 4.353 4.320 0.001 0.000 0.217 138 A C 2.144 179.720 177.584 -0.012 0.000 1.153 138 A CA 1.678 53.707 52.037 -0.014 0.000 0.692 138 A CB -0.506 18.486 19.000 -0.014 0.000 0.799 138 A HN 0.573 nan 8.150 nan 0.000 0.458 139 V N -5.637 114.272 119.914 -0.008 0.000 3.432 139 V HA 0.659 4.779 4.120 0.001 0.000 0.298 139 V C 0.639 176.729 176.094 -0.008 0.000 1.464 139 V CA 0.457 62.753 62.300 -0.007 0.000 1.046 139 V CB -0.365 31.457 31.823 -0.002 0.000 0.887 139 V HN 0.893 nan 8.190 nan 0.000 0.441 140 G N 0.580 109.374 108.800 -0.011 0.000 2.341 140 G HA2 0.458 4.418 3.960 0.001 0.000 0.299 140 G HA3 0.458 4.418 3.960 0.001 0.000 0.299 140 G C -3.521 171.368 174.900 -0.018 0.000 1.274 140 G CA -0.217 44.875 45.100 -0.012 0.000 0.853 140 G HN 0.089 nan 8.290 nan 0.000 0.493 141 P HA 0.410 nan 4.420 nan 0.000 0.276 141 P C 0.726 178.002 177.300 -0.040 0.000 1.244 141 P CA 0.622 63.707 63.100 -0.026 0.000 0.801 141 P CB 1.854 33.545 31.700 -0.015 0.000 1.006 142 A N 3.217 125.997 122.820 -0.065 0.000 1.929 142 A HA 0.052 4.372 4.320 0.001 0.000 0.216 142 A C 1.357 178.858 177.584 -0.139 0.000 1.176 142 A CA 1.619 53.574 52.037 -0.136 0.000 0.628 142 A CB -0.679 18.213 19.000 -0.179 0.000 0.816 142 A HN 0.770 nan 8.150 nan 0.000 0.444 143 M N -3.191 116.382 119.600 -0.044 0.000 2.949 143 M HA 0.470 4.951 4.480 0.001 0.000 0.270 143 M C -0.587 175.745 176.300 0.053 0.000 1.221 143 M CA -0.363 54.970 55.300 0.055 0.000 0.818 143 M CB 1.387 34.094 32.600 0.179 0.000 1.635 143 M HN 0.139 nan 8.290 nan 0.000 0.492 144 S N 0.108 115.850 115.700 0.071 0.000 2.617 144 S HA 0.411 4.881 4.470 0.001 0.000 0.269 144 S C 0.692 175.321 174.600 0.047 0.000 1.292 144 S CA -0.467 57.761 58.200 0.046 0.000 1.010 144 S CB 1.893 65.116 63.200 0.040 0.000 0.944 144 S HN 0.939 nan 8.310 nan 0.000 0.536 145 R N 0.336 120.855 120.500 0.032 0.000 2.096 145 R HA -0.108 4.232 4.340 0.001 0.000 0.235 145 R C 2.443 178.761 176.300 0.031 0.000 1.127 145 R CA 1.677 57.795 56.100 0.030 0.000 0.968 145 R CB -1.418 28.895 30.300 0.021 0.000 0.861 145 R HN 0.791 nan 8.270 nan 0.000 0.440 146 L N 0.276 121.514 121.223 0.026 0.000 2.042 146 L HA -0.197 4.143 4.340 0.001 0.000 0.210 146 L C 2.297 179.179 176.870 0.021 0.000 1.076 146 L CA 2.220 57.071 54.840 0.019 0.000 0.749 146 L CB -1.445 40.622 42.059 0.013 0.000 0.893 146 L HN 0.360 nan 8.230 nan 0.000 0.432 147 Q N -0.503 119.319 119.800 0.036 0.000 2.084 147 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 147 Q C 2.687 178.720 176.000 0.055 0.000 0.978 147 Q CA 1.488 57.316 55.803 0.041 0.000 0.844 147 Q CB -0.346 28.447 28.738 0.092 0.000 0.898 147 Q HN 0.826 nan 8.270 nan 0.000 0.426 148 A N 1.316 124.183 122.820 0.078 0.000 1.877 148 A HA -0.241 4.080 4.320 0.001 0.000 0.216 148 A C 1.844 179.454 177.584 0.042 0.000 1.186 148 A CA 1.574 53.658 52.037 0.078 0.000 0.620 148 A CB -0.447 18.596 19.000 0.072 0.000 0.822 148 A HN 0.335 nan 8.150 nan 0.000 0.443 149 E N -0.319 119.898 120.200 0.029 0.000 2.077 149 E HA -0.118 4.232 4.350 0.001 0.000 0.193 149 E C 2.329 178.931 176.600 0.004 0.000 0.989 149 E CA 0.936 57.345 56.400 0.015 0.000 0.800 149 E CB -0.291 29.416 29.700 0.012 0.000 0.746 149 E HN 0.619 nan 8.360 nan 0.000 0.452 150 A N 1.199 124.018 122.820 -0.001 0.000 1.902 150 A HA -0.165 4.156 4.320 0.001 0.000 0.217 150 A C 2.159 179.729 177.584 -0.024 0.000 1.181 150 A CA 1.017 53.045 52.037 -0.015 0.000 0.623 150 A CB -0.480 18.506 19.000 -0.024 0.000 0.818 150 A HN 0.213 nan 8.150 nan 0.000 0.443 151 L N -0.288 120.921 121.223 -0.024 0.000 2.093 151 L HA -0.050 4.290 4.340 0.001 0.000 0.208 151 L C 2.265 179.124 176.870 -0.019 0.000 1.085 151 L CA 1.454 56.273 54.840 -0.035 0.000 0.755 151 L CB -0.467 41.574 42.059 -0.029 0.000 0.904 151 L HN 0.401 nan 8.230 nan 0.000 0.435 152 L N -1.187 120.034 121.223 -0.004 0.000 2.012 152 L HA -0.263 4.078 4.340 0.001 0.000 0.210 152 L C 2.828 179.688 176.870 -0.017 0.000 1.073 152 L CA 1.646 56.481 54.840 -0.007 0.000 0.748 152 L CB -1.082 40.977 42.059 -0.000 0.000 0.891 152 L HN 0.409 nan 8.230 nan 0.000 0.431 153 L N -0.863 120.351 121.223 -0.015 0.000 2.046 153 L HA -0.207 4.134 4.340 0.001 0.000 0.208 153 L C 2.440 179.303 176.870 -0.013 0.000 1.077 153 L CA 2.467 57.298 54.840 -0.016 0.000 0.747 153 L CB -1.343 40.708 42.059 -0.013 0.000 0.896 153 L HN 0.376 nan 8.230 nan 0.000 0.432 154 E N -0.516 119.675 120.200 -0.016 0.000 2.051 154 E HA -0.159 4.192 4.350 0.001 0.000 0.192 154 E C 2.205 178.809 176.600 0.007 0.000 0.991 154 E CA 1.511 57.905 56.400 -0.010 0.000 0.799 154 E CB -0.060 29.620 29.700 -0.034 0.000 0.748 154 E HN 0.489 nan 8.360 nan 0.000 0.449 155 V N 0.385 120.291 119.914 -0.013 0.000 2.427 155 V HA -0.203 3.918 4.120 0.001 0.000 0.248 155 V C 2.348 178.450 176.094 0.013 0.000 1.051 155 V CA 1.711 64.010 62.300 -0.002 0.000 1.048 155 V CB -0.329 31.475 31.823 -0.032 0.000 0.666 155 V HN 0.234 nan 8.190 nan 0.000 0.456 156 S N -0.114 115.572 115.700 -0.023 0.000 2.370 156 S HA -0.246 4.225 4.470 0.001 0.000 0.226 156 S C 2.468 177.041 174.600 -0.045 0.000 1.033 156 S CA 2.062 60.228 58.200 -0.057 0.000 1.011 156 S CB -0.446 62.720 63.200 -0.057 0.000 0.852 156 S HN 0.729 nan 8.310 nan 0.000 0.457 157 R N 0.371 120.867 120.500 -0.006 0.000 2.075 157 R HA -0.051 4.289 4.340 0.001 0.000 0.232 157 R C 1.974 178.290 176.300 0.027 0.000 1.126 157 R CA 1.925 58.027 56.100 0.003 0.000 0.963 157 R CB -1.871 28.439 30.300 0.016 0.000 0.858 157 R HN 0.635 nan 8.270 nan 0.000 0.435 158 Y N 1.923 122.189 120.300 -0.057 0.000 2.165 158 Y HA -0.215 4.336 4.550 0.001 0.000 0.286 158 Y C 2.589 178.450 175.900 -0.064 0.000 1.155 158 Y CA 2.521 60.596 58.100 -0.043 0.000 1.164 158 Y CB -0.316 38.122 38.460 -0.035 0.000 0.978 158 Y HN 0.320 nan 8.280 nan 0.000 0.513 159 T N -1.011 113.529 114.554 -0.022 0.000 2.674 159 T HA -0.275 4.075 4.350 0.001 0.000 0.265 159 T C 2.027 176.591 174.700 -0.225 0.000 1.039 159 T CA 1.629 63.587 62.100 -0.237 0.000 1.150 159 T CB -1.157 67.475 68.868 -0.393 0.000 0.864 159 T HN 0.567 nan 8.240 nan 0.000 0.427 160 c N 2.011 120.513 118.600 -0.163 0.000 2.432 160 c HA 0.013 4.584 4.570 0.001 0.000 0.280 160 c C 2.925 176.986 174.090 -0.049 0.000 1.353 160 c CA 1.029 57.306 56.329 -0.087 0.000 1.766 160 c CB -1.536 40.921 42.510 -0.089 0.000 1.924 160 c HN 0.764 nan 8.230 nan 0.000 0.509 161 D N -0.096 120.250 120.400 -0.090 0.000 2.178 161 D HA -0.083 4.558 4.640 0.001 0.000 0.201 161 D C 1.917 178.154 176.300 -0.105 0.000 0.980 161 D CA 1.381 55.322 54.000 -0.098 0.000 0.842 161 D CB -0.499 40.224 40.800 -0.128 0.000 0.948 161 D HN 0.602 nan 8.370 nan 0.000 0.472 162 L N -0.249 120.897 121.223 -0.128 0.000 2.141 162 L HA 0.024 4.365 4.340 0.001 0.000 0.209 162 L C 3.325 180.203 176.870 0.013 0.000 1.094 162 L CA 0.957 55.751 54.840 -0.076 0.000 0.763 162 L CB -0.255 41.779 42.059 -0.043 0.000 0.908 162 L HN 0.365 nan 8.230 nan 0.000 0.437 163 A N -0.050 122.831 122.820 0.102 0.000 1.940 163 A HA -0.277 4.043 4.320 0.001 0.000 0.219 163 A C 2.428 180.017 177.584 0.008 0.000 1.176 163 A CA 2.039 54.124 52.037 0.079 0.000 0.631 163 A CB -0.778 18.294 19.000 0.121 0.000 0.814 163 A HN 0.484 nan 8.150 nan 0.000 0.446 164 Q N -1.494 118.302 119.800 -0.006 0.000 2.436 164 Q HA 0.065 4.406 4.340 0.001 0.000 0.209 164 Q C 1.962 177.950 176.000 -0.022 0.000 0.965 164 Q CA 1.848 57.641 55.803 -0.016 0.000 0.910 164 Q CB -1.248 27.477 28.738 -0.020 0.000 0.980 164 Q HN 0.916 nan 8.270 nan 0.000 0.491 165 R N -0.646 119.837 120.500 -0.028 0.000 2.388 165 R HA 0.528 4.868 4.340 0.001 0.000 0.247 165 R C 1.799 178.079 176.300 -0.033 0.000 0.931 165 R CA 1.060 57.144 56.100 -0.027 0.000 1.082 165 R CB -0.722 29.563 30.300 -0.026 0.000 1.135 165 R HN 1.485 nan 8.270 nan 0.000 0.525 166 G N -1.244 107.531 108.800 -0.042 0.000 2.201 166 G HA2 -0.183 3.778 3.960 0.001 0.000 0.212 166 G HA3 -0.183 3.778 3.960 0.001 0.000 0.212 166 G C 0.243 175.087 174.900 -0.093 0.000 0.994 166 G CA -0.009 45.059 45.100 -0.054 0.000 0.644 166 G HN 0.630 nan 8.290 nan 0.000 0.508 167 V N 2.213 122.047 119.914 -0.133 0.000 2.572 167 V HA 0.484 4.604 4.120 0.001 0.000 0.291 167 V C 1.586 177.494 176.094 -0.309 0.000 1.039 167 V CA 1.399 63.532 62.300 -0.277 0.000 1.055 167 V CB 1.245 32.804 31.823 -0.439 0.000 0.969 167 V HN 0.783 nan 8.190 nan 0.000 0.482 168 T N 1.628 115.997 114.554 -0.309 0.000 3.004 168 T HA 0.346 4.697 4.350 0.001 0.000 0.266 168 T C -0.245 174.322 174.700 -0.222 0.000 0.986 168 T CA -0.090 61.891 62.100 -0.199 0.000 0.902 168 T CB 0.277 69.085 68.868 -0.100 0.000 1.118 168 T HN 0.296 nan 8.240 nan 0.000 0.522 169 L N 1.256 122.249 121.223 -0.384 0.000 2.439 169 L HA 0.745 5.085 4.340 0.001 0.000 0.270 169 L C -2.015 174.623 176.870 -0.387 0.000 0.972 169 L CA -1.435 53.261 54.840 -0.240 0.000 0.836 169 L CB 1.389 43.385 42.059 -0.105 0.000 1.255 169 L HN 0.119 nan 8.230 nan 0.000 0.404 170 F N 2.467 122.428 119.950 0.018 0.000 2.507 170 F HA 0.860 5.387 4.527 0.001 0.000 0.327 170 F C 0.982 176.805 175.800 0.038 0.000 1.068 170 F CA -0.389 57.619 58.000 0.014 0.000 0.965 170 F CB 2.307 41.307 39.000 0.000 0.000 1.192 170 F HN 0.582 nan 8.300 nan 0.000 0.476 171 G N 0.673 109.615 108.800 0.236 0.000 2.542 171 G HA2 0.567 4.527 3.960 0.001 0.000 0.311 171 G HA3 0.567 4.527 3.960 0.001 0.000 0.311 171 G C -2.089 172.908 174.900 0.161 0.000 1.298 171 G CA -0.805 44.396 45.100 0.168 0.000 0.973 171 G HN 0.605 nan 8.290 nan 0.000 0.487 172 V N 1.083 121.072 119.914 0.127 0.000 2.581 172 V HA 0.981 5.101 4.120 0.001 0.000 0.303 172 V C 0.392 176.536 176.094 0.083 0.000 1.041 172 V CA 0.433 62.791 62.300 0.096 0.000 0.907 172 V CB 1.676 33.539 31.823 0.067 0.000 0.994 172 V HN 1.260 nan 8.190 nan 0.000 0.442 173 G N 4.480 113.324 108.800 0.074 0.000 2.682 173 G HA2 0.794 4.754 3.960 0.001 0.000 0.290 173 G HA3 0.794 4.754 3.960 0.001 0.000 0.290 173 G C -1.650 173.284 174.900 0.058 0.000 1.425 173 G CA -0.396 44.743 45.100 0.065 0.000 0.807 173 G HN 0.934 nan 8.290 nan 0.000 0.482 174 E N -1.527 118.707 120.200 0.056 0.000 2.458 174 E HA 0.795 5.145 4.350 0.001 0.000 0.278 174 E C -1.705 174.934 176.600 0.065 0.000 1.004 174 E CA -1.112 55.325 56.400 0.062 0.000 0.823 174 E CB 2.171 31.910 29.700 0.064 0.000 1.396 174 E HN 1.010 nan 8.360 nan 0.000 0.463 175 L N -0.367 120.902 121.223 0.076 0.000 2.614 175 L HA 0.828 5.169 4.340 0.001 0.000 0.264 175 L C -1.274 175.657 176.870 0.103 0.000 0.940 175 L CA 0.578 55.463 54.840 0.075 0.000 0.903 175 L CB 1.983 44.076 42.059 0.057 0.000 1.306 175 L HN 0.967 nan 8.230 nan 0.000 0.410 176 G N 5.486 114.357 108.800 0.119 0.000 2.139 176 G HA2 0.411 4.371 3.960 0.001 0.000 0.315 176 G HA3 0.411 4.371 3.960 0.001 0.000 0.315 176 G C -1.147 173.850 174.900 0.162 0.000 1.599 176 G CA -0.903 44.308 45.100 0.185 0.000 0.960 176 G HN 0.353 nan 8.290 nan 0.000 0.615 177 M N 1.686 121.381 119.600 0.158 0.000 2.248 177 M HA 0.417 4.898 4.480 0.001 0.000 0.345 177 M C 1.420 177.851 176.300 0.219 0.000 1.243 177 M CA 0.992 56.403 55.300 0.185 0.000 1.090 177 M CB 0.316 33.026 32.600 0.184 0.000 1.683 177 M HN 1.980 nan 8.290 nan 0.000 0.450 178 A N 2.950 125.861 122.820 0.153 0.000 3.383 178 A HA -0.242 4.079 4.320 0.001 0.000 0.264 178 A C 1.111 178.568 177.584 -0.212 0.000 1.154 178 A CA 1.249 53.306 52.037 0.033 0.000 1.179 178 A CB -2.433 16.664 19.000 0.161 0.000 1.133 178 A HN 0.936 nan 8.150 nan 0.000 0.933 179 N N 0.839 119.354 118.700 -0.308 0.000 2.550 179 N HA -0.064 4.676 4.740 0.001 0.000 0.186 179 N C 1.123 176.542 175.510 -0.152 0.000 1.110 179 N CA 2.085 54.856 53.050 -0.466 0.000 0.912 179 N CB -1.416 36.874 38.487 -0.327 0.000 0.968 179 N HN 1.065 nan 8.380 nan 0.000 0.448 180 T N -5.183 109.351 114.554 -0.033 0.000 3.118 180 T HA 0.042 4.392 4.350 0.001 0.000 0.260 180 T C 1.515 176.269 174.700 0.089 0.000 1.139 180 T CA 0.888 63.051 62.100 0.105 0.000 1.085 180 T CB -0.571 68.362 68.868 0.109 0.000 0.934 180 T HN 0.072 nan 8.240 nan 0.000 0.518 181 T N 2.907 117.453 114.554 -0.013 0.000 2.698 181 T HA 0.044 4.395 4.350 0.001 0.000 0.260 181 T C -0.442 174.254 174.700 -0.007 0.000 1.044 181 T CA 1.129 63.222 62.100 -0.011 0.000 1.149 181 T CB -0.992 67.850 68.868 -0.044 0.000 0.864 181 T HN 0.403 nan 8.240 nan 0.000 0.419 182 P HA 0.015 nan 4.420 nan 0.000 0.218 182 P C 1.371 178.660 177.300 -0.018 0.000 1.149 182 P CA 1.166 64.250 63.100 -0.026 0.000 0.817 182 P CB -0.152 31.541 31.700 -0.011 0.000 0.785 183 A N 0.897 123.707 122.820 -0.017 0.000 1.908 183 A HA -0.105 4.215 4.320 0.001 0.000 0.218 183 A C 2.526 180.095 177.584 -0.026 0.000 1.181 183 A CA 2.372 54.359 52.037 -0.082 0.000 0.627 183 A CB -1.563 17.358 19.000 -0.130 0.000 0.818 183 A HN 0.238 nan 8.150 nan 0.000 0.445 184 A N -0.270 122.656 122.820 0.178 0.000 1.898 184 A HA 0.193 4.513 4.320 0.001 0.000 0.216 184 A C 2.510 180.145 177.584 0.085 0.000 1.181 184 A CA 2.025 54.208 52.037 0.243 0.000 0.620 184 A CB -1.021 18.106 19.000 0.211 0.000 0.819 184 A HN 1.058 nan 8.150 nan 0.000 0.442 185 A N -0.218 122.616 122.820 0.023 0.000 1.883 185 A HA -0.181 4.140 4.320 0.001 0.000 0.217 185 A C 2.289 179.825 177.584 -0.080 0.000 1.186 185 A CA 1.958 53.977 52.037 -0.031 0.000 0.624 185 A CB -0.604 18.369 19.000 -0.045 0.000 0.822 185 A HN 0.531 nan 8.150 nan 0.000 0.444 186 M N -0.736 118.815 119.600 -0.082 0.000 2.117 186 M HA -0.141 4.340 4.480 0.001 0.000 0.262 186 M C 2.162 178.431 176.300 -0.052 0.000 1.065 186 M CA 1.472 56.690 55.300 -0.137 0.000 1.114 186 M CB -0.639 31.958 32.600 -0.004 0.000 1.361 186 M HN 0.264 nan 8.290 nan 0.000 0.408 187 V N -0.254 119.671 119.914 0.018 0.000 2.343 187 V HA -0.261 3.860 4.120 0.001 0.000 0.247 187 V C 2.564 178.669 176.094 0.019 0.000 1.051 187 V CA 2.167 64.504 62.300 0.061 0.000 1.036 187 V CB -0.731 31.141 31.823 0.082 0.000 0.654 187 V HN 0.541 nan 8.190 nan 0.000 0.451 188 S N -0.314 115.383 115.700 -0.004 0.000 2.356 188 S HA -0.174 4.296 4.470 0.001 0.000 0.223 188 S C 1.997 176.548 174.600 -0.082 0.000 1.032 188 S CA 2.016 60.197 58.200 -0.031 0.000 1.005 188 S CB -0.221 62.966 63.200 -0.022 0.000 0.867 188 S HN 0.330 nan 8.310 nan 0.000 0.449 189 V N 1.045 120.864 119.914 -0.158 0.000 2.295 189 V HA -0.103 4.018 4.120 0.001 0.000 0.246 189 V C 2.210 178.181 176.094 -0.205 0.000 1.049 189 V CA 1.962 64.118 62.300 -0.240 0.000 1.024 189 V CB -0.975 30.597 31.823 -0.418 0.000 0.648 189 V HN 0.487 nan 8.190 nan 0.000 0.447 190 F N 1.162 121.061 119.950 -0.085 0.000 2.259 190 F HA -0.098 4.429 4.527 0.001 0.000 0.298 190 F C 2.606 178.295 175.800 -0.185 0.000 1.088 190 F CA 1.629 59.567 58.000 -0.103 0.000 1.358 190 F CB -1.122 37.821 39.000 -0.095 0.000 1.040 190 F HN 0.344 nan 8.300 nan 0.000 0.505 191 T N -4.101 110.385 114.554 -0.112 0.000 3.044 191 T HA 0.374 4.724 4.350 0.001 0.000 0.250 191 T C 1.728 176.304 174.700 -0.206 0.000 1.081 191 T CA 0.525 62.330 62.100 -0.492 0.000 1.040 191 T CB 0.034 68.459 68.868 -0.740 0.000 0.962 191 T HN 0.395 nan 8.240 nan 0.000 0.506 192 G N 1.139 109.888 108.800 -0.086 0.000 2.160 192 G HA2 -0.231 3.730 3.960 0.001 0.000 0.251 192 G HA3 -0.231 3.730 3.960 0.001 0.000 0.251 192 G C 0.052 174.944 174.900 -0.014 0.000 1.008 192 G CA 0.163 45.245 45.100 -0.029 0.000 0.724 192 G HN 0.743 nan 8.290 nan 0.000 0.514 193 S N -0.377 115.308 115.700 -0.025 0.000 2.585 193 S HA 0.503 4.974 4.470 0.001 0.000 0.277 193 S C 0.081 174.684 174.600 0.004 0.000 1.241 193 S CA -0.303 57.901 58.200 0.007 0.000 1.041 193 S CB 1.751 64.964 63.200 0.022 0.000 0.987 193 S HN 0.494 nan 8.310 nan 0.000 0.512 194 D N 0.935 121.342 120.400 0.011 0.000 2.399 194 D HA 0.362 5.003 4.640 0.001 0.000 0.241 194 D C 1.110 177.416 176.300 0.009 0.000 1.133 194 D CA 0.133 54.136 54.000 0.006 0.000 0.890 194 D CB 0.752 41.556 40.800 0.007 0.000 1.201 194 D HN 0.462 nan 8.370 nan 0.000 0.432 195 A N 3.540 126.362 122.820 0.003 0.000 1.948 195 A HA -0.221 4.100 4.320 0.001 0.000 0.220 195 A C 2.222 179.811 177.584 0.008 0.000 1.177 195 A CA 2.659 54.700 52.037 0.007 0.000 0.636 195 A CB -1.330 17.669 19.000 -0.003 0.000 0.815 195 A HN 0.696 nan 8.150 nan 0.000 0.449 196 K N 0.097 120.499 120.400 0.003 0.000 2.147 196 K HA -0.146 4.175 4.320 0.001 0.000 0.205 196 K C 1.653 178.255 176.600 0.004 0.000 1.049 196 K CA 1.741 58.027 56.287 -0.001 0.000 0.936 196 K CB -0.756 31.742 32.500 -0.002 0.000 0.722 196 K HN 0.789 nan 8.250 nan 0.000 0.446 197 E N -0.009 120.200 120.200 0.015 0.000 2.358 197 E HA -0.036 4.315 4.350 0.001 0.000 0.195 197 E C 1.613 178.232 176.600 0.031 0.000 1.010 197 E CA 1.292 57.706 56.400 0.023 0.000 0.856 197 E CB 0.320 30.041 29.700 0.035 0.000 0.795 197 E HN 0.559 nan 8.360 nan 0.000 0.504 198 V N -2.630 117.308 119.914 0.039 0.000 3.477 198 V HA 0.208 4.329 4.120 0.001 0.000 0.297 198 V C 0.591 176.695 176.094 0.017 0.000 1.433 198 V CA -0.394 61.946 62.300 0.067 0.000 1.052 198 V CB 0.572 32.489 31.823 0.157 0.000 0.895 198 V HN -0.194 nan 8.190 nan 0.000 0.438 199 V N 2.564 122.471 119.914 -0.012 0.000 2.406 199 V HA 0.786 4.906 4.120 0.001 0.000 0.272 199 V C 1.065 177.102 176.094 -0.096 0.000 1.043 199 V CA 0.738 63.014 62.300 -0.040 0.000 0.915 199 V CB 0.576 32.388 31.823 -0.018 0.000 0.988 199 V HN 0.538 nan 8.190 nan 0.000 0.466 200 G N 3.536 112.239 108.800 -0.162 0.000 2.753 200 G HA2 0.529 4.490 3.960 0.001 0.000 0.285 200 G HA3 0.529 4.490 3.960 0.001 0.000 0.285 200 G C 0.620 175.456 174.900 -0.107 0.000 1.344 200 G CA -0.542 44.460 45.100 -0.163 0.000 1.050 200 G HN 0.831 nan 8.290 nan 0.000 0.532 201 I N -1.620 118.896 120.570 -0.090 0.000 3.684 201 I HA 0.340 4.510 4.170 0.001 0.000 0.304 201 I C 1.399 177.488 176.117 -0.047 0.000 1.278 201 I CA 0.460 61.725 61.300 -0.058 0.000 1.272 201 I CB -0.651 37.324 38.000 -0.042 0.000 1.029 201 I HN 0.831 nan 8.210 nan 0.000 0.458 202 G N 2.250 111.015 108.800 -0.060 0.000 2.652 202 G HA2 -0.406 3.555 3.960 0.001 0.000 0.318 202 G HA3 -0.406 3.555 3.960 0.001 0.000 0.318 202 G C 0.459 175.356 174.900 -0.006 0.000 1.295 202 G CA 0.587 45.671 45.100 -0.027 0.000 0.999 202 G HN 1.054 nan 8.290 nan 0.000 0.548 203 A N 0.492 123.319 122.820 0.012 0.000 3.015 203 A HA 0.543 4.864 4.320 0.001 0.000 0.293 203 A C 0.982 178.575 177.584 0.016 0.000 1.572 203 A CA 0.883 52.933 52.037 0.023 0.000 1.274 203 A CB -0.847 18.178 19.000 0.041 0.000 1.156 203 A HN 1.506 nan 8.150 nan 0.000 0.562 204 N N -0.695 118.008 118.700 0.005 0.000 2.758 204 N HA -0.154 4.587 4.740 0.001 0.000 0.248 204 N C -0.355 175.151 175.510 -0.006 0.000 1.076 204 N CA 0.726 53.777 53.050 0.001 0.000 0.696 204 N CB -1.422 37.070 38.487 0.009 0.000 0.979 204 N HN 0.634 nan 8.380 nan 0.000 0.550 205 L N 1.066 122.279 121.223 -0.016 0.000 2.455 205 L HA 0.302 4.642 4.340 0.001 0.000 0.272 205 L C -1.665 175.189 176.870 -0.026 0.000 1.174 205 L CA -0.778 54.046 54.840 -0.027 0.000 0.869 205 L CB 0.204 42.239 42.059 -0.040 0.000 1.130 205 L HN -0.034 nan 8.230 nan 0.000 0.474 206 P HA 0.152 nan 4.420 nan 0.000 0.268 206 P C -2.132 175.152 177.300 -0.027 0.000 1.205 206 P CA -0.489 62.597 63.100 -0.023 0.000 0.771 206 P CB 0.200 31.886 31.700 -0.023 0.000 0.858 207 P HA -0.246 nan 4.420 nan 0.000 0.217 207 P C 1.618 178.903 177.300 -0.025 0.000 1.148 207 P CA 2.089 65.175 63.100 -0.023 0.000 0.828 207 P CB -0.418 31.271 31.700 -0.019 0.000 0.783 208 S N -1.539 114.146 115.700 -0.024 0.000 2.474 208 S HA 0.029 4.500 4.470 0.001 0.000 0.235 208 S C 2.043 176.625 174.600 -0.031 0.000 0.997 208 S CA 1.526 59.711 58.200 -0.025 0.000 0.949 208 S CB -0.753 62.434 63.200 -0.023 0.000 0.766 208 S HN 0.480 nan 8.310 nan 0.000 0.517 209 R N 0.775 121.253 120.500 -0.037 0.000 2.334 209 R HA 0.506 4.846 4.340 0.001 0.000 0.216 209 R C 1.755 178.026 176.300 -0.048 0.000 0.905 209 R CA 0.480 56.552 56.100 -0.048 0.000 1.064 209 R CB -1.074 29.190 30.300 -0.059 0.000 1.046 209 R HN 0.513 nan 8.270 nan 0.000 0.508 210 I N 1.769 122.314 120.570 -0.041 0.000 2.226 210 I HA -0.212 3.958 4.170 0.001 0.000 0.245 210 I C 1.188 177.283 176.117 -0.036 0.000 1.100 210 I CA 1.599 62.875 61.300 -0.039 0.000 1.374 210 I CB -0.764 37.215 38.000 -0.035 0.000 1.057 210 I HN 0.269 nan 8.210 nan 0.000 0.413 211 D N 0.720 121.100 120.400 -0.033 0.000 2.116 211 D HA -0.231 4.409 4.640 0.001 0.000 0.193 211 D C 1.938 178.218 176.300 -0.033 0.000 0.998 211 D CA 1.497 55.480 54.000 -0.029 0.000 0.836 211 D CB -0.450 40.334 40.800 -0.026 0.000 0.951 211 D HN 0.346 nan 8.370 nan 0.000 0.449 212 N N 0.727 119.403 118.700 -0.040 0.000 2.120 212 N HA -0.171 4.569 4.740 0.001 0.000 0.188 212 N C 1.543 177.024 175.510 -0.048 0.000 1.024 212 N CA 1.360 54.382 53.050 -0.046 0.000 0.852 212 N CB 0.010 38.463 38.487 -0.057 0.000 1.003 212 N HN 0.036 nan 8.380 nan 0.000 0.424 213 K N -0.228 120.141 120.400 -0.051 0.000 2.063 213 K HA -0.081 4.240 4.320 0.001 0.000 0.208 213 K C 1.666 178.245 176.600 -0.035 0.000 1.048 213 K CA 1.195 57.453 56.287 -0.049 0.000 0.928 213 K CB -0.093 32.376 32.500 -0.051 0.000 0.713 213 K HN 0.055 nan 8.250 nan 0.000 0.442 214 V N 1.547 121.442 119.914 -0.030 0.000 2.358 214 V HA -0.248 3.873 4.120 0.001 0.000 0.246 214 V C 2.473 178.554 176.094 -0.023 0.000 1.047 214 V CA 2.484 64.770 62.300 -0.022 0.000 1.035 214 V CB -0.989 30.823 31.823 -0.020 0.000 0.658 214 V HN 0.662 nan 8.190 nan 0.000 0.452 215 D N -0.539 119.846 120.400 -0.026 0.000 2.123 215 D HA -0.188 4.452 4.640 0.001 0.000 0.196 215 D C 2.140 178.424 176.300 -0.026 0.000 0.992 215 D CA 1.850 55.835 54.000 -0.025 0.000 0.833 215 D CB -0.511 40.273 40.800 -0.027 0.000 0.954 215 D HN 0.268 nan 8.370 nan 0.000 0.455 216 V N 0.405 120.301 119.914 -0.031 0.000 2.343 216 V HA -0.188 3.932 4.120 0.001 0.000 0.247 216 V C 2.967 179.044 176.094 -0.027 0.000 1.051 216 V CA 1.506 63.787 62.300 -0.031 0.000 1.036 216 V CB -0.066 31.733 31.823 -0.039 0.000 0.654 216 V HN 0.524 nan 8.190 nan 0.000 0.451 217 V N -0.152 119.747 119.914 -0.024 0.000 2.295 217 V HA -0.260 3.861 4.120 0.001 0.000 0.246 217 V C 2.577 178.656 176.094 -0.025 0.000 1.049 217 V CA 2.080 64.367 62.300 -0.021 0.000 1.024 217 V CB -0.777 31.039 31.823 -0.011 0.000 0.648 217 V HN 0.470 nan 8.190 nan 0.000 0.447 218 R N -0.310 120.176 120.500 -0.023 0.000 2.081 218 R HA -0.108 4.233 4.340 0.001 0.000 0.235 218 R C 2.548 178.832 176.300 -0.025 0.000 1.131 218 R CA 1.337 57.422 56.100 -0.024 0.000 0.960 218 R CB -0.336 29.952 30.300 -0.020 0.000 0.856 218 R HN 0.491 nan 8.270 nan 0.000 0.436 219 R N 0.271 120.756 120.500 -0.024 0.000 2.081 219 R HA -0.056 4.285 4.340 0.001 0.000 0.235 219 R C 2.341 178.625 176.300 -0.026 0.000 1.131 219 R CA 1.263 57.350 56.100 -0.023 0.000 0.960 219 R CB -0.396 29.891 30.300 -0.021 0.000 0.856 219 R HN 0.200 nan 8.270 nan 0.000 0.436 220 A N 1.519 124.322 122.820 -0.028 0.000 1.908 220 A HA -0.163 4.157 4.320 0.001 0.000 0.218 220 A C 2.182 179.742 177.584 -0.039 0.000 1.181 220 A CA 1.344 53.362 52.037 -0.032 0.000 0.627 220 A CB -0.487 18.494 19.000 -0.033 0.000 0.818 220 A HN 0.181 nan 8.150 nan 0.000 0.445 221 I N -0.537 120.006 120.570 -0.044 0.000 2.252 221 I HA -0.218 3.952 4.170 0.001 0.000 0.245 221 I C 2.970 179.062 176.117 -0.043 0.000 1.102 221 I CA 0.917 62.185 61.300 -0.053 0.000 1.385 221 I CB -0.346 37.620 38.000 -0.058 0.000 1.064 221 I HN 0.354 nan 8.210 nan 0.000 0.414 222 A N 1.160 123.960 122.820 -0.034 0.000 1.877 222 A HA -0.167 4.154 4.320 0.001 0.000 0.216 222 A C 2.307 179.876 177.584 -0.025 0.000 1.186 222 A CA 1.531 53.552 52.037 -0.027 0.000 0.620 222 A CB -0.801 18.186 19.000 -0.022 0.000 0.822 222 A HN 0.364 nan 8.150 nan 0.000 0.443 223 I N -0.164 120.391 120.570 -0.025 0.000 2.252 223 I HA -0.209 3.962 4.170 0.001 0.000 0.245 223 I C 1.896 177.999 176.117 -0.023 0.000 1.102 223 I CA 1.152 62.439 61.300 -0.021 0.000 1.385 223 I CB -0.368 37.620 38.000 -0.019 0.000 1.064 223 I HN 0.358 nan 8.210 nan 0.000 0.414 224 N N 0.202 118.884 118.700 -0.030 0.000 2.415 224 N HA -0.065 4.676 4.740 0.001 0.000 0.176 224 N C 0.020 175.509 175.510 -0.036 0.000 1.042 224 N CA 0.328 53.359 53.050 -0.032 0.000 0.902 224 N CB 0.140 38.603 38.487 -0.039 0.000 0.986 224 N HN 0.221 nan 8.380 nan 0.000 0.447 225 Q N 0.298 120.074 119.800 -0.040 0.000 2.443 225 Q HA -0.130 4.211 4.340 0.001 0.000 0.337 225 Q C -2.351 173.619 176.000 -0.049 0.000 1.401 225 Q CA 0.472 56.251 55.803 -0.041 0.000 0.943 225 Q CB -1.632 27.088 28.738 -0.029 0.000 1.177 225 Q HN 0.438 nan 8.270 nan 0.000 0.394 226 P HA 0.044 nan 4.420 nan 0.000 0.271 226 P C 0.057 177.305 177.300 -0.086 0.000 1.216 226 P CA -0.171 62.877 63.100 -0.086 0.000 0.776 226 P CB 0.615 32.236 31.700 -0.133 0.000 0.881 227 N N 4.174 122.839 118.700 -0.059 0.000 2.415 227 N HA 0.135 4.875 4.740 0.001 0.000 0.246 227 N C -1.701 173.788 175.510 -0.035 0.000 1.078 227 N CA -2.397 50.631 53.050 -0.035 0.000 0.942 227 N CB 0.233 38.715 38.487 -0.008 0.000 1.140 227 N HN 0.140 nan 8.380 nan 0.000 0.501 228 P HA -0.144 nan 4.420 nan 0.000 0.218 228 P C 0.953 178.343 177.300 0.150 0.000 1.146 228 P CA 1.490 64.588 63.100 -0.004 0.000 0.813 228 P CB 0.237 31.939 31.700 0.002 0.000 0.778 229 R N -0.356 120.200 120.500 0.093 0.000 2.310 229 R HA 0.038 4.379 4.340 0.001 0.000 0.202 229 R C 0.742 177.101 176.300 0.098 0.000 0.933 229 R CA 0.881 57.039 56.100 0.096 0.000 1.054 229 R CB -1.112 29.222 30.300 0.056 0.000 0.985 229 R HN 0.121 nan 8.270 nan 0.000 0.489 230 D N -0.880 119.584 120.400 0.106 0.000 2.446 230 D HA 0.300 4.940 4.640 0.001 0.000 0.251 230 D C 1.246 177.634 176.300 0.148 0.000 1.137 230 D CA -0.064 53.992 54.000 0.093 0.000 0.890 230 D CB 0.945 41.776 40.800 0.051 0.000 1.071 230 D HN 0.073 nan 8.370 nan 0.000 0.528 231 G N 3.063 111.975 108.800 0.188 0.000 2.442 231 G HA2 -0.227 3.734 3.960 0.001 0.000 0.219 231 G HA3 -0.227 3.734 3.960 0.001 0.000 0.219 231 G C 1.587 176.597 174.900 0.183 0.000 1.141 231 G CA 0.506 45.767 45.100 0.269 0.000 0.763 231 G HN 0.601 nan 8.290 nan 0.000 0.554 232 I N 0.510 121.141 120.570 0.101 0.000 2.315 232 I HA -0.105 4.066 4.170 0.001 0.000 0.248 232 I C 2.388 178.539 176.117 0.056 0.000 1.117 232 I CA 1.340 62.682 61.300 0.070 0.000 1.404 232 I CB -0.212 37.816 38.000 0.046 0.000 1.071 232 I HN 0.121 nan 8.210 nan 0.000 0.419 233 D N 0.730 121.158 120.400 0.047 0.000 2.117 233 D HA -0.153 4.487 4.640 0.001 0.000 0.197 233 D C 2.152 178.448 176.300 -0.007 0.000 0.987 233 D CA 1.197 55.207 54.000 0.017 0.000 0.829 233 D CB 0.163 40.968 40.800 0.009 0.000 0.961 233 D HN 0.058 nan 8.370 nan 0.000 0.460 234 V N 0.317 120.224 119.914 -0.012 0.000 2.307 234 V HA -0.195 3.926 4.120 0.001 0.000 0.245 234 V C 2.645 178.716 176.094 -0.039 0.000 1.045 234 V CA 1.194 63.432 62.300 -0.103 0.000 1.024 234 V CB -0.525 31.113 31.823 -0.309 0.000 0.651 234 V HN 0.293 nan 8.190 nan 0.000 0.449 235 L N 0.877 122.128 121.223 0.047 0.000 2.017 235 L HA -0.186 4.155 4.340 0.001 0.000 0.208 235 L C 2.756 179.636 176.870 0.018 0.000 1.073 235 L CA 2.045 56.915 54.840 0.051 0.000 0.745 235 L CB -0.625 41.483 42.059 0.081 0.000 0.894 235 L HN 0.573 nan 8.230 nan 0.000 0.432 236 S N -0.925 114.787 115.700 0.020 0.000 2.406 236 S HA -0.149 4.321 4.470 0.001 0.000 0.228 236 S C 1.907 176.497 174.600 -0.016 0.000 1.020 236 S CA 0.717 58.924 58.200 0.012 0.000 0.965 236 S CB -0.126 63.089 63.200 0.026 0.000 0.798 236 S HN 0.364 nan 8.310 nan 0.000 0.488 237 K N 0.738 121.122 120.400 -0.026 0.000 2.044 237 K HA 0.123 4.443 4.320 0.001 0.000 0.204 237 K C 1.583 178.154 176.600 -0.049 0.000 1.045 237 K CA 1.387 57.651 56.287 -0.038 0.000 0.951 237 K CB -0.011 32.462 32.500 -0.045 0.000 0.738 237 K HN 0.450 nan 8.250 nan 0.000 0.443 238 V N -2.579 117.300 119.914 -0.059 0.000 3.159 238 V HA 0.391 4.512 4.120 0.001 0.000 0.333 238 V C 0.468 176.537 176.094 -0.041 0.000 1.424 238 V CA -0.344 61.922 62.300 -0.057 0.000 1.125 238 V CB 0.270 32.047 31.823 -0.077 0.000 1.075 238 V HN 0.202 nan 8.190 nan 0.000 0.482 239 G N 0.247 109.028 108.800 -0.032 0.000 2.945 239 G HA2 0.787 4.748 3.960 0.001 0.000 0.156 239 G HA3 0.787 4.748 3.960 0.001 0.000 0.156 239 G C 0.057 174.954 174.900 -0.004 0.000 1.375 239 G CA -0.311 44.787 45.100 -0.004 0.000 1.039 239 G HN 1.139 nan 8.290 nan 0.000 0.586 240 G N -2.595 106.199 108.800 -0.011 0.000 2.623 240 G HA2 0.434 4.394 3.960 0.001 0.000 0.290 240 G HA3 0.434 4.394 3.960 0.001 0.000 0.290 240 G C 0.025 174.859 174.900 -0.110 0.000 1.437 240 G CA -0.626 44.395 45.100 -0.132 0.000 0.798 240 G HN 0.297 nan 8.290 nan 0.000 0.488 241 F N 0.306 120.201 119.950 -0.092 0.000 2.171 241 F HA -0.072 4.456 4.527 0.001 0.000 0.300 241 F C 2.710 178.488 175.800 -0.037 0.000 1.090 241 F CA 1.360 59.318 58.000 -0.070 0.000 1.293 241 F CB 0.181 39.119 39.000 -0.103 0.000 1.013 241 F HN 0.530 nan 8.300 nan 0.000 0.486 242 D N 0.948 121.436 120.400 0.146 0.000 2.117 242 D HA -0.183 4.457 4.640 0.001 0.000 0.197 242 D C 1.985 178.345 176.300 0.100 0.000 0.987 242 D CA 1.279 55.352 54.000 0.121 0.000 0.829 242 D CB -1.065 39.825 40.800 0.149 0.000 0.961 242 D HN 0.290 nan 8.370 nan 0.000 0.460 243 L N 0.249 121.535 121.223 0.105 0.000 2.083 243 L HA -0.107 4.233 4.340 0.001 0.000 0.209 243 L C 2.706 179.613 176.870 0.060 0.000 1.083 243 L CA 0.643 55.524 54.840 0.068 0.000 0.752 243 L CB -0.362 41.735 42.059 0.063 0.000 0.899 243 L HN -0.020 nan 8.230 nan 0.000 0.433 244 V N 0.343 120.305 119.914 0.081 0.000 2.343 244 V HA -0.200 3.920 4.120 0.001 0.000 0.247 244 V C 2.658 178.782 176.094 0.050 0.000 1.051 244 V CA 2.002 64.347 62.300 0.074 0.000 1.036 244 V CB -1.216 30.675 31.823 0.115 0.000 0.654 244 V HN 0.565 nan 8.190 nan 0.000 0.451 245 G N -0.709 108.124 108.800 0.055 0.000 2.440 245 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 245 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 245 G C 1.618 176.524 174.900 0.009 0.000 1.154 245 G CA 1.134 46.247 45.100 0.021 0.000 0.767 245 G HN 0.417 nan 8.290 nan 0.000 0.552 246 M N 0.421 120.032 119.600 0.019 0.000 2.159 246 M HA -0.071 4.409 4.480 0.001 0.000 0.263 246 M C 2.767 179.064 176.300 -0.005 0.000 1.063 246 M CA 1.621 56.927 55.300 0.009 0.000 1.110 246 M CB -0.580 32.028 32.600 0.014 0.000 1.374 246 M HN 0.160 nan 8.290 nan 0.000 0.411 247 T N 0.236 114.790 114.554 -0.000 0.000 2.788 247 T HA -0.094 4.257 4.350 0.001 0.000 0.268 247 T C 1.797 176.481 174.700 -0.026 0.000 1.044 247 T CA 1.543 63.637 62.100 -0.011 0.000 1.139 247 T CB -0.704 68.166 68.868 0.003 0.000 0.867 247 T HN 0.636 nan 8.240 nan 0.000 0.454 248 G N 1.033 109.819 108.800 -0.023 0.000 2.422 248 G HA2 -0.165 3.796 3.960 0.001 0.000 0.218 248 G HA3 -0.165 3.796 3.960 0.001 0.000 0.218 248 G C 1.681 176.535 174.900 -0.075 0.000 1.146 248 G CA 0.807 45.883 45.100 -0.040 0.000 0.769 248 G HN 0.443 nan 8.290 nan 0.000 0.547 249 V N 1.022 120.889 119.914 -0.079 0.000 2.343 249 V HA -0.200 3.921 4.120 0.001 0.000 0.247 249 V C 2.885 178.874 176.094 -0.175 0.000 1.051 249 V CA 2.083 64.295 62.300 -0.146 0.000 1.036 249 V CB -0.409 31.354 31.823 -0.101 0.000 0.654 249 V HN 0.380 nan 8.190 nan 0.000 0.451 250 M N -0.727 118.815 119.600 -0.097 0.000 2.117 250 M HA -0.135 4.345 4.480 0.001 0.000 0.262 250 M C 2.156 178.397 176.300 -0.099 0.000 1.065 250 M CA 1.892 57.146 55.300 -0.076 0.000 1.114 250 M CB -0.465 32.117 32.600 -0.030 0.000 1.361 250 M HN 0.248 nan 8.290 nan 0.000 0.408 251 L N -0.585 120.583 121.223 -0.092 0.000 2.093 251 L HA -0.085 4.255 4.340 0.001 0.000 0.208 251 L C 2.695 179.480 176.870 -0.141 0.000 1.085 251 L CA 1.216 55.998 54.840 -0.095 0.000 0.755 251 L CB -1.206 40.813 42.059 -0.066 0.000 0.904 251 L HN 0.410 nan 8.230 nan 0.000 0.435 252 G N -0.399 108.302 108.800 -0.165 0.000 2.402 252 G HA2 -0.201 3.759 3.960 0.001 0.000 0.216 252 G HA3 -0.201 3.759 3.960 0.001 0.000 0.216 252 G C 1.782 176.518 174.900 -0.273 0.000 1.162 252 G CA 0.747 45.726 45.100 -0.202 0.000 0.777 252 G HN 0.442 nan 8.290 nan 0.000 0.539 253 A N 1.163 123.775 122.820 -0.346 0.000 1.898 253 A HA 0.306 4.626 4.320 0.001 0.000 0.216 253 A C 2.802 180.186 177.584 -0.333 0.000 1.181 253 A CA 2.157 53.995 52.037 -0.331 0.000 0.620 253 A CB -0.751 18.085 19.000 -0.274 0.000 0.819 253 A HN 0.738 nan 8.150 nan 0.000 0.442 254 A N 0.004 122.593 122.820 -0.385 0.000 1.902 254 A HA -0.158 4.162 4.320 0.001 0.000 0.217 254 A C 2.170 179.399 177.584 -0.591 0.000 1.181 254 A CA 2.148 53.749 52.037 -0.727 0.000 0.623 254 A CB -0.456 18.334 19.000 -0.351 0.000 0.818 254 A HN 0.477 nan 8.150 nan 0.000 0.443 255 R N -0.282 120.033 120.500 -0.308 0.000 2.105 255 R HA -0.120 4.220 4.340 0.001 0.000 0.239 255 R C 1.805 177.993 176.300 -0.186 0.000 1.135 255 R CA 2.146 58.127 56.100 -0.199 0.000 0.967 255 R CB -1.550 28.670 30.300 -0.134 0.000 0.861 255 R HN 0.450 nan 8.270 nan 0.000 0.442 256 c N 0.069 118.550 118.600 -0.198 0.000 2.522 256 c HA 0.311 4.881 4.570 0.001 0.000 0.271 256 c C 1.268 175.286 174.090 -0.119 0.000 1.425 256 c CA 0.767 57.024 56.329 -0.121 0.000 1.751 256 c CB -1.501 40.966 42.510 -0.071 0.000 1.775 256 c HN 0.795 nan 8.230 nan 0.000 0.557 257 G N 0.881 109.515 108.800 -0.278 0.000 2.221 257 G HA2 -0.238 3.722 3.960 0.001 0.000 0.265 257 G HA3 -0.238 3.722 3.960 0.001 0.000 0.265 257 G C -0.210 174.700 174.900 0.016 0.000 1.041 257 G CA 0.369 45.350 45.100 -0.198 0.000 0.807 257 G HN 0.540 nan 8.290 nan 0.000 0.502 258 L N 0.425 121.623 121.223 -0.041 0.000 2.341 258 L HA 0.632 4.973 4.340 0.001 0.000 0.267 258 L C -1.877 175.150 176.870 0.262 0.000 1.009 258 L CA -2.684 52.256 54.840 0.167 0.000 0.819 258 L CB 2.563 44.762 42.059 0.233 0.000 1.323 258 L HN -0.076 nan 8.230 nan 0.000 0.425 259 P HA 0.185 nan 4.420 nan 0.000 0.278 259 P C -1.227 176.236 177.300 0.272 0.000 1.238 259 P CA -0.247 63.007 63.100 0.257 0.000 0.794 259 P CB 1.784 33.586 31.700 0.169 0.000 0.955 260 V N 4.003 124.054 119.914 0.228 0.000 2.577 260 V HA 0.289 4.410 4.120 0.001 0.000 0.303 260 V C 0.349 176.543 176.094 0.167 0.000 1.042 260 V CA -0.718 61.709 62.300 0.212 0.000 0.872 260 V CB 1.745 33.654 31.823 0.144 0.000 0.998 260 V HN 0.421 nan 8.190 nan 0.000 0.423 261 L N 5.359 126.682 121.223 0.167 0.000 2.276 261 L HA 0.478 4.819 4.340 0.001 0.000 0.286 261 L C 0.016 176.972 176.870 0.143 0.000 1.061 261 L CA -0.128 54.805 54.840 0.155 0.000 0.807 261 L CB 1.109 43.261 42.059 0.154 0.000 1.177 261 L HN 0.468 nan 8.230 nan 0.000 0.429 262 L N 2.241 123.547 121.223 0.139 0.000 2.475 262 L HA 0.223 4.564 4.340 0.001 0.000 0.253 262 L C 0.258 177.223 176.870 0.159 0.000 1.198 262 L CA 0.026 54.946 54.840 0.134 0.000 0.814 262 L CB 0.724 42.874 42.059 0.151 0.000 1.134 262 L HN 0.650 nan 8.230 nan 0.000 0.478 263 D N -0.790 119.683 120.400 0.123 0.000 3.435 263 D HA 0.323 4.964 4.640 0.001 0.000 0.209 263 D C 0.306 176.620 176.300 0.024 0.000 1.157 263 D CA 0.369 54.469 54.000 0.167 0.000 1.322 263 D CB 0.234 41.108 40.800 0.123 0.000 0.924 263 D HN 0.504 nan 8.370 nan 0.000 0.180 264 G N -0.970 107.760 108.800 -0.117 0.000 2.849 264 G HA2 0.189 4.149 3.960 0.001 0.000 0.174 264 G HA3 0.189 4.149 3.960 0.001 0.000 0.174 264 G C 0.560 174.780 174.900 -1.133 0.000 1.370 264 G CA -0.232 44.562 45.100 -0.510 0.000 1.040 264 G HN 0.373 nan 8.290 nan 0.000 0.582 265 F N -0.108 119.285 119.950 -0.928 0.000 2.091 265 F HA -0.150 4.378 4.527 0.001 0.000 0.299 265 F C 2.466 178.010 175.800 -0.427 0.000 1.103 265 F CA 1.241 58.800 58.000 -0.735 0.000 1.228 265 F CB 0.138 38.992 39.000 -0.243 0.000 0.984 265 F HN 0.004 nan 8.300 nan 0.000 0.477 266 L N 0.280 121.333 121.223 -0.283 0.000 2.046 266 L HA -0.214 4.127 4.340 0.001 0.000 0.208 266 L C 2.832 179.557 176.870 -0.241 0.000 1.077 266 L CA 2.118 56.813 54.840 -0.240 0.000 0.747 266 L CB -2.220 39.796 42.059 -0.072 0.000 0.896 266 L HN 0.383 nan 8.230 nan 0.000 0.432 267 S N -1.248 114.309 115.700 -0.238 0.000 2.402 267 S HA -0.193 4.277 4.470 0.001 0.000 0.229 267 S C 2.105 176.671 174.600 -0.057 0.000 1.021 267 S CA 0.718 58.845 58.200 -0.122 0.000 0.974 267 S CB -0.800 62.361 63.200 -0.065 0.000 0.800 267 S HN 0.505 nan 8.310 nan 0.000 0.484 268 Y N 2.688 122.888 120.300 -0.167 0.000 2.181 268 Y HA -0.145 4.406 4.550 0.001 0.000 0.288 268 Y C 3.356 179.127 175.900 -0.214 0.000 1.146 268 Y CA 0.729 58.715 58.100 -0.191 0.000 1.164 268 Y CB -0.500 37.832 38.460 -0.214 0.000 0.982 268 Y HN 0.546 nan 8.280 nan 0.000 0.515 269 S N 0.584 116.184 115.700 -0.167 0.000 2.382 269 S HA -0.217 4.254 4.470 0.001 0.000 0.228 269 S C 2.131 176.705 174.600 -0.043 0.000 1.027 269 S CA 0.835 58.953 58.200 -0.137 0.000 0.991 269 S CB -0.681 62.366 63.200 -0.255 0.000 0.823 269 S HN 0.376 nan 8.310 nan 0.000 0.469 270 A N 1.954 124.743 122.820 -0.053 0.000 1.930 270 A HA 0.388 4.709 4.320 0.001 0.000 0.217 270 A C 2.530 180.084 177.584 -0.050 0.000 1.175 270 A CA 1.583 53.605 52.037 -0.025 0.000 0.627 270 A CB -1.405 17.584 19.000 -0.017 0.000 0.815 270 A HN 0.890 nan 8.150 nan 0.000 0.443 271 A N -0.214 122.579 122.820 -0.045 0.000 1.930 271 A HA -0.000 4.320 4.320 0.001 0.000 0.217 271 A C 2.137 179.636 177.584 -0.141 0.000 1.175 271 A CA 1.371 53.373 52.037 -0.059 0.000 0.627 271 A CB -0.561 18.430 19.000 -0.015 0.000 0.815 271 A HN 0.463 nan 8.150 nan 0.000 0.443 272 L N -0.769 120.338 121.223 -0.193 0.000 2.046 272 L HA -0.218 4.122 4.340 0.001 0.000 0.208 272 L C 3.113 179.561 176.870 -0.703 0.000 1.077 272 L CA 1.142 55.741 54.840 -0.402 0.000 0.747 272 L CB -0.535 41.297 42.059 -0.378 0.000 0.896 272 L HN 0.444 nan 8.230 nan 0.000 0.432 273 A N -0.063 122.425 122.820 -0.553 0.000 1.877 273 A HA -0.170 4.151 4.320 0.001 0.000 0.216 273 A C 2.539 179.993 177.584 -0.218 0.000 1.186 273 A CA 1.721 53.520 52.037 -0.396 0.000 0.620 273 A CB -0.806 18.203 19.000 0.016 0.000 0.822 273 A HN 0.395 nan 8.150 nan 0.000 0.443 274 A N -0.983 121.752 122.820 -0.142 0.000 1.908 274 A HA -0.212 4.109 4.320 0.001 0.000 0.218 274 A C 2.277 179.803 177.584 -0.096 0.000 1.181 274 A CA 1.819 53.804 52.037 -0.087 0.000 0.627 274 A CB -1.304 17.662 19.000 -0.057 0.000 0.818 274 A HN 0.617 nan 8.150 nan 0.000 0.445 275 C N -1.401 117.819 119.300 -0.134 0.000 2.446 275 C HA -0.013 4.447 4.460 0.001 0.000 0.279 275 C C 2.778 177.697 174.990 -0.118 0.000 1.366 275 C CA 1.251 60.204 59.018 -0.110 0.000 1.763 275 C CB -0.913 26.758 27.740 -0.115 0.000 1.929 275 C HN 0.767 nan 8.230 nan 0.000 0.509 276 Q N 1.138 120.825 119.800 -0.189 0.000 2.083 276 Q HA 0.008 4.348 4.340 0.001 0.000 0.198 276 Q C 1.832 177.801 176.000 -0.051 0.000 0.969 276 Q CA 1.687 57.409 55.803 -0.136 0.000 0.838 276 Q CB -0.354 28.257 28.738 -0.212 0.000 0.900 276 Q HN 0.658 nan 8.270 nan 0.000 0.436 277 I N -0.200 120.341 120.570 -0.049 0.000 2.252 277 I HA -0.053 4.118 4.170 0.001 0.000 0.245 277 I C 0.394 176.503 176.117 -0.014 0.000 1.102 277 I CA 0.881 62.172 61.300 -0.014 0.000 1.385 277 I CB 0.032 38.026 38.000 -0.010 0.000 1.064 277 I HN 0.172 nan 8.210 nan 0.000 0.414 278 A N -0.147 122.659 122.820 -0.023 0.000 2.679 278 A HA 0.476 4.797 4.320 0.001 0.000 0.288 278 A C -2.150 175.430 177.584 -0.007 0.000 1.160 278 A CA -0.882 51.150 52.037 -0.010 0.000 0.763 278 A CB 0.366 19.362 19.000 -0.006 0.000 1.270 278 A HN -0.101 nan 8.150 nan 0.000 0.417 279 P HA -0.166 nan 4.420 nan 0.000 0.219 279 P C 1.668 178.977 177.300 0.015 0.000 1.146 279 P CA 1.886 64.982 63.100 -0.007 0.000 0.808 279 P CB 0.329 32.024 31.700 -0.007 0.000 0.779 280 A N -0.803 122.037 122.820 0.034 0.000 2.178 280 A HA -0.118 4.203 4.320 0.001 0.000 0.218 280 A C 2.133 179.806 177.584 0.149 0.000 1.157 280 A CA 1.227 53.309 52.037 0.075 0.000 0.689 280 A CB -1.490 17.556 19.000 0.077 0.000 0.787 280 A HN 0.071 nan 8.150 nan 0.000 0.465 281 V N -0.319 119.662 119.914 0.111 0.000 2.548 281 V HA -0.185 3.935 4.120 0.001 0.000 0.249 281 V C 2.545 178.746 176.094 0.179 0.000 1.055 281 V CA 1.948 64.348 62.300 0.166 0.000 1.065 281 V CB -0.756 31.101 31.823 0.056 0.000 0.681 281 V HN 0.632 nan 8.190 nan 0.000 0.462 282 R N 1.518 122.058 120.500 0.067 0.000 2.113 282 R HA -0.167 4.174 4.340 0.001 0.000 0.244 282 R C -0.327 175.957 176.300 -0.027 0.000 1.142 282 R CA 2.272 58.380 56.100 0.012 0.000 0.953 282 R CB -1.857 28.429 30.300 -0.022 0.000 0.860 282 R HN 0.392 nan 8.270 nan 0.000 0.438 283 P HA -0.089 nan 4.420 nan 0.000 0.228 283 P C 0.151 177.225 177.300 -0.376 0.000 1.151 283 P CA 1.135 64.070 63.100 -0.276 0.000 0.770 283 P CB -0.063 31.388 31.700 -0.416 0.000 0.786 284 Y N -1.568 118.737 120.300 0.007 0.000 2.462 284 Y HA 0.172 4.722 4.550 0.001 0.000 0.261 284 Y C 1.159 177.078 175.900 0.032 0.000 1.146 284 Y CA -0.197 57.916 58.100 0.022 0.000 1.283 284 Y CB -0.305 38.166 38.460 0.018 0.000 1.090 284 Y HN -0.151 nan 8.280 nan 0.000 0.526 285 L N 1.618 122.913 121.223 0.119 0.000 2.326 285 L HA 0.386 4.727 4.340 0.001 0.000 0.278 285 L C -0.506 176.405 176.870 0.068 0.000 1.092 285 L CA -0.260 54.634 54.840 0.091 0.000 0.810 285 L CB 1.146 43.235 42.059 0.051 0.000 1.153 285 L HN -0.022 nan 8.230 nan 0.000 0.439 286 I N 4.510 125.138 120.570 0.096 0.000 2.466 286 I HA 0.363 4.534 4.170 0.001 0.000 0.289 286 I C -2.241 173.940 176.117 0.107 0.000 1.026 286 I CA -1.983 59.388 61.300 0.117 0.000 1.078 286 I CB 2.513 40.620 38.000 0.177 0.000 1.249 286 I HN 0.378 nan 8.210 nan 0.000 0.429 287 P HA 0.196 nan 4.420 nan 0.000 0.276 287 P C -0.185 177.183 177.300 0.112 0.000 1.244 287 P CA -0.202 62.891 63.100 -0.012 0.000 0.801 287 P CB 1.888 33.468 31.700 -0.200 0.000 1.006 288 S N 0.519 116.322 115.700 0.172 0.000 3.036 288 S HA 0.143 4.613 4.470 0.001 0.000 0.194 288 S C 0.870 175.659 174.600 0.314 0.000 0.797 288 S CA -0.086 58.292 58.200 0.296 0.000 0.822 288 S CB -0.712 62.677 63.200 0.315 0.000 0.810 288 S HN 0.765 nan 8.310 nan 0.000 0.629 289 H N -0.154 119.013 119.070 0.160 0.000 2.754 289 H HA 0.625 5.181 4.556 0.001 0.000 0.352 289 H C -1.876 173.550 175.328 0.164 0.000 1.213 289 H CA -1.268 54.878 56.048 0.163 0.000 1.244 289 H CB 0.909 30.765 29.762 0.157 0.000 1.843 289 H HN 0.361 nan 8.280 nan 0.000 0.587 290 F N 2.005 121.895 119.950 -0.100 0.000 2.303 290 F HA 0.243 4.771 4.527 0.001 0.000 0.368 290 F C 0.616 176.362 175.800 -0.091 0.000 1.105 290 F CA -0.477 57.410 58.000 -0.188 0.000 1.153 290 F CB 0.569 39.297 39.000 -0.453 0.000 1.362 290 F HN 0.608 nan 8.300 nan 0.000 0.511 291 S N 3.769 119.521 115.700 0.088 0.000 2.558 291 S HA 0.262 4.732 4.470 0.001 0.000 0.291 291 S C 1.320 176.083 174.600 0.271 0.000 1.306 291 S CA 0.177 58.465 58.200 0.147 0.000 1.056 291 S CB 0.774 63.990 63.200 0.026 0.000 0.836 291 S HN 0.828 nan 8.310 nan 0.000 0.504 292 A N 3.172 126.101 122.820 0.182 0.000 2.235 292 A HA 0.171 4.491 4.320 0.001 0.000 0.208 292 A C 0.763 178.369 177.584 0.037 0.000 1.172 292 A CA 0.324 52.427 52.037 0.109 0.000 0.786 292 A CB -0.437 18.609 19.000 0.076 0.000 0.804 292 A HN 0.876 nan 8.150 nan 0.000 0.479 293 E N 0.506 120.698 120.200 -0.013 0.000 2.414 293 E HA 0.087 4.438 4.350 0.001 0.000 0.263 293 E C 1.150 177.637 176.600 -0.189 0.000 1.000 293 E CA 0.147 56.426 56.400 -0.201 0.000 0.914 293 E CB 0.608 30.030 29.700 -0.463 0.000 0.948 293 E HN 0.315 nan 8.360 nan 0.000 0.444 294 K N 2.847 123.123 120.400 -0.207 0.000 2.089 294 K HA -0.177 4.143 4.320 0.001 0.000 0.210 294 K C 1.392 177.944 176.600 -0.080 0.000 1.048 294 K CA 1.744 57.961 56.287 -0.115 0.000 0.926 294 K CB -0.386 32.050 32.500 -0.106 0.000 0.714 294 K HN 0.653 nan 8.250 nan 0.000 0.448 295 G N -0.652 108.019 108.800 -0.215 0.000 3.026 295 G HA2 0.048 4.008 3.960 0.001 0.000 0.208 295 G HA3 0.048 4.008 3.960 0.001 0.000 0.208 295 G C 1.234 176.303 174.900 0.282 0.000 1.169 295 G CA 0.478 45.602 45.100 0.040 0.000 0.788 295 G HN 0.403 nan 8.290 nan 0.000 0.533 296 A N 1.089 124.046 122.820 0.228 0.000 1.877 296 A HA 0.034 4.354 4.320 0.001 0.000 0.216 296 A C 2.722 180.355 177.584 0.081 0.000 1.186 296 A CA 2.475 54.724 52.037 0.355 0.000 0.620 296 A CB -0.729 18.485 19.000 0.357 0.000 0.822 296 A HN 0.508 nan 8.150 nan 0.000 0.443 297 R N 0.002 120.622 120.500 0.200 0.000 2.083 297 R HA -0.075 4.265 4.340 0.001 0.000 0.237 297 R C 2.084 178.436 176.300 0.087 0.000 1.137 297 R CA 1.883 58.098 56.100 0.193 0.000 0.951 297 R CB -1.481 28.993 30.300 0.290 0.000 0.851 297 R HN 0.660 nan 8.270 nan 0.000 0.434 298 I N 0.466 121.116 120.570 0.133 0.000 2.179 298 I HA -0.191 3.980 4.170 0.001 0.000 0.242 298 I C 3.127 179.348 176.117 0.172 0.000 1.088 298 I CA 1.284 62.684 61.300 0.167 0.000 1.357 298 I CB -0.414 37.685 38.000 0.164 0.000 1.051 298 I HN 0.480 nan 8.210 nan 0.000 0.409 299 A N 0.935 123.830 122.820 0.125 0.000 1.883 299 A HA -0.178 4.143 4.320 0.001 0.000 0.217 299 A C 2.293 179.813 177.584 -0.107 0.000 1.186 299 A CA 1.526 53.597 52.037 0.055 0.000 0.624 299 A CB -0.916 18.167 19.000 0.139 0.000 0.822 299 A HN 0.389 nan 8.150 nan 0.000 0.444 300 L N -0.913 120.128 121.223 -0.304 0.000 2.141 300 L HA -0.161 4.180 4.340 0.001 0.000 0.209 300 L C 3.053 179.791 176.870 -0.219 0.000 1.094 300 L CA 0.870 55.447 54.840 -0.438 0.000 0.763 300 L CB -0.462 41.182 42.059 -0.692 0.000 0.908 300 L HN 0.448 nan 8.230 nan 0.000 0.437 301 A N -0.999 121.756 122.820 -0.108 0.000 1.933 301 A HA -0.220 4.101 4.320 0.001 0.000 0.218 301 A C 2.102 179.599 177.584 -0.145 0.000 1.175 301 A CA 1.301 53.279 52.037 -0.097 0.000 0.628 301 A CB -0.732 18.236 19.000 -0.054 0.000 0.814 301 A HN 0.430 nan 8.150 nan 0.000 0.444 302 H N -0.938 118.088 119.070 -0.074 0.000 2.495 302 H HA 0.102 4.658 4.556 0.001 0.000 0.287 302 H C 1.407 176.683 175.328 -0.088 0.000 1.033 302 H CA 1.123 57.135 56.048 -0.060 0.000 1.307 302 H CB 0.115 29.859 29.762 -0.031 0.000 1.401 302 H HN 0.393 nan 8.280 nan 0.000 0.555 303 L N 0.024 121.222 121.223 -0.042 0.000 2.592 303 L HA 0.032 4.372 4.340 0.001 0.000 0.227 303 L C 0.597 177.403 176.870 -0.106 0.000 1.127 303 L CA -0.042 54.745 54.840 -0.089 0.000 0.884 303 L CB 0.321 42.297 42.059 -0.138 0.000 1.065 303 L HN -0.040 nan 8.230 nan 0.000 0.457 304 S N 0.850 116.481 115.700 -0.114 0.000 3.631 304 S HA -0.194 4.276 4.470 0.001 0.000 0.366 304 S C 0.052 174.581 174.600 -0.120 0.000 0.993 304 S CA 0.816 58.951 58.200 -0.108 0.000 1.167 304 S CB -1.148 62.001 63.200 -0.085 0.000 0.909 304 S HN 0.377 nan 8.310 nan 0.000 0.478 305 M N 0.862 120.363 119.600 -0.164 0.000 2.465 305 M HA 0.548 5.028 4.480 0.001 0.000 0.316 305 M C -0.039 176.132 176.300 -0.215 0.000 1.121 305 M CA -0.045 55.137 55.300 -0.196 0.000 0.934 305 M CB 2.136 34.587 32.600 -0.248 0.000 1.692 305 M HN 0.322 nan 8.290 nan 0.000 0.444 306 E N 3.417 123.499 120.200 -0.197 0.000 2.186 306 E HA 0.589 4.939 4.350 0.001 0.000 0.255 306 E C -3.002 173.460 176.600 -0.231 0.000 0.881 306 E CA -1.918 54.400 56.400 -0.137 0.000 0.752 306 E CB 0.735 30.406 29.700 -0.048 0.000 1.176 306 E HN 0.361 nan 8.360 nan 0.000 0.421 307 P HA 0.140 nan 4.420 nan 0.000 0.269 307 P C -0.027 177.239 177.300 -0.058 0.000 1.217 307 P CA -0.054 62.935 63.100 -0.186 0.000 0.783 307 P CB 0.493 32.149 31.700 -0.073 0.000 0.898 308 Y N -0.042 120.371 120.300 0.188 0.000 2.397 308 Y HA 0.154 4.705 4.550 0.001 0.000 0.292 308 Y C 0.986 177.044 175.900 0.263 0.000 1.115 308 Y CA 0.656 58.871 58.100 0.193 0.000 1.208 308 Y CB -0.286 38.255 38.460 0.135 0.000 1.046 308 Y HN 0.102 nan 8.280 nan 0.000 0.552 309 L N 0.522 122.007 121.223 0.438 0.000 2.296 309 L HA 0.340 4.680 4.340 0.001 0.000 0.286 309 L C -1.024 176.103 176.870 0.429 0.000 1.023 309 L CA -0.551 54.527 54.840 0.398 0.000 0.812 309 L CB 0.982 43.227 42.059 0.311 0.000 1.223 309 L HN 0.031 nan 8.230 nan 0.000 0.421 310 H N 4.960 124.144 119.070 0.190 0.000 2.643 310 H HA 0.343 4.899 4.556 0.001 0.000 0.259 310 H C 0.143 175.547 175.328 0.126 0.000 1.298 310 H CA -0.389 55.754 56.048 0.158 0.000 1.301 310 H CB 0.834 30.637 29.762 0.069 0.000 1.422 310 H HN 0.452 nan 8.280 nan 0.000 0.521 311 M N 0.793 120.525 119.600 0.220 0.000 2.346 311 M HA 0.301 4.781 4.480 0.001 0.000 0.280 311 M C 1.107 177.480 176.300 0.122 0.000 1.075 311 M CA 0.016 55.404 55.300 0.146 0.000 0.989 311 M CB -0.279 32.381 32.600 0.101 0.000 1.447 311 M HN 0.617 nan 8.290 nan 0.000 0.511 312 A N 1.172 124.076 122.820 0.140 0.000 2.799 312 A HA -0.227 4.094 4.320 0.001 0.000 0.287 312 A C 0.360 178.018 177.584 0.123 0.000 1.484 312 A CA 0.824 52.929 52.037 0.113 0.000 0.813 312 A CB -2.164 16.876 19.000 0.066 0.000 1.009 312 A HN 0.568 nan 8.150 nan 0.000 0.545 313 M N -0.761 118.946 119.600 0.179 0.000 2.235 313 M HA 0.442 4.923 4.480 0.001 0.000 0.351 313 M C 1.337 177.760 176.300 0.205 0.000 1.178 313 M CA 0.490 55.865 55.300 0.125 0.000 1.143 313 M CB 0.750 33.315 32.600 -0.058 0.000 1.530 313 M HN 0.491 nan 8.290 nan 0.000 0.461 314 R N 2.048 122.623 120.500 0.124 0.000 2.521 314 R HA 0.158 4.499 4.340 0.001 0.000 0.436 314 R C -0.046 176.301 176.300 0.077 0.000 0.917 314 R CA -0.292 55.876 56.100 0.113 0.000 1.080 314 R CB -0.303 30.039 30.300 0.070 0.000 1.530 314 R HN 0.606 nan 8.270 nan 0.000 0.596 315 L N 0.727 121.990 121.223 0.067 0.000 2.127 315 L HA 0.374 4.714 4.340 0.001 0.000 0.203 315 L C 0.978 177.881 176.870 0.055 0.000 1.080 315 L CA 2.439 57.307 54.840 0.047 0.000 0.768 315 L CB -0.165 41.909 42.059 0.026 0.000 0.924 315 L HN 0.588 nan 8.230 nan 0.000 0.444 316 G N -0.748 108.093 108.800 0.069 0.000 2.527 316 G HA2 -0.272 3.689 3.960 0.001 0.000 0.227 316 G HA3 -0.272 3.689 3.960 0.001 0.000 0.227 316 G C 0.312 175.246 174.900 0.057 0.000 1.291 316 G CA 0.034 45.175 45.100 0.068 0.000 0.904 316 G HN 0.434 nan 8.290 nan 0.000 0.577 317 E N -1.526 118.707 120.200 0.055 0.000 3.870 317 E HA -0.251 4.099 4.350 0.001 0.000 0.329 317 E C 1.602 178.237 176.600 0.060 0.000 0.702 317 E CA 2.034 58.466 56.400 0.054 0.000 1.174 317 E CB -1.553 28.174 29.700 0.045 0.000 1.619 317 E HN 2.766 nan 8.360 nan 0.000 0.441 318 G N -0.229 108.611 108.800 0.067 0.000 2.141 318 G HA2 -0.371 3.590 3.960 0.001 0.000 0.231 318 G HA3 -0.371 3.590 3.960 0.001 0.000 0.231 318 G C 0.874 175.813 174.900 0.065 0.000 0.984 318 G CA 1.188 46.334 45.100 0.078 0.000 0.660 318 G HN 0.772 nan 8.290 nan 0.000 0.525 319 S N -0.433 115.291 115.700 0.040 0.000 2.370 319 S HA 0.045 4.515 4.470 0.001 0.000 0.226 319 S C 2.485 177.067 174.600 -0.029 0.000 1.033 319 S CA 1.844 60.047 58.200 0.004 0.000 1.011 319 S CB -0.743 62.447 63.200 -0.017 0.000 0.852 319 S HN 1.555 nan 8.310 nan 0.000 0.457 320 G N 1.347 110.109 108.800 -0.065 0.000 2.403 320 G HA2 0.167 4.128 3.960 0.001 0.000 0.216 320 G HA3 0.167 4.128 3.960 0.001 0.000 0.216 320 G C 1.657 176.617 174.900 0.101 0.000 1.154 320 G CA 0.684 45.717 45.100 -0.111 0.000 0.784 320 G HN 0.764 nan 8.290 nan 0.000 0.538 321 A N 1.262 124.164 122.820 0.137 0.000 1.902 321 A HA 0.256 4.577 4.320 0.001 0.000 0.217 321 A C 2.792 180.438 177.584 0.102 0.000 1.181 321 A CA 2.225 54.346 52.037 0.141 0.000 0.623 321 A CB -0.744 18.336 19.000 0.133 0.000 0.818 321 A HN 0.734 nan 8.150 nan 0.000 0.443 322 A N -0.777 122.087 122.820 0.074 0.000 1.930 322 A HA -0.003 4.317 4.320 0.001 0.000 0.217 322 A C 2.077 179.690 177.584 0.049 0.000 1.175 322 A CA 1.611 53.682 52.037 0.057 0.000 0.627 322 A CB -0.531 18.496 19.000 0.045 0.000 0.815 322 A HN 0.590 nan 8.150 nan 0.000 0.443 323 L N -0.652 120.597 121.223 0.042 0.000 2.201 323 L HA 0.019 4.359 4.340 0.001 0.000 0.212 323 L C 2.423 179.331 176.870 0.063 0.000 1.105 323 L CA 1.777 56.640 54.840 0.039 0.000 0.775 323 L CB -0.352 41.716 42.059 0.015 0.000 0.913 323 L HN 0.325 nan 8.230 nan 0.000 0.440 324 A N -1.646 121.229 122.820 0.092 0.000 2.218 324 A HA 0.015 4.336 4.320 0.001 0.000 0.209 324 A C 2.125 179.750 177.584 0.069 0.000 1.168 324 A CA 0.534 52.636 52.037 0.108 0.000 0.804 324 A CB -0.432 18.681 19.000 0.187 0.000 0.834 324 A HN 0.433 nan 8.150 nan 0.000 0.482 325 M N -0.121 119.514 119.600 0.058 0.000 2.149 325 M HA -0.126 4.354 4.480 0.001 0.000 0.261 325 M C -0.712 175.599 176.300 0.018 0.000 1.064 325 M CA 1.838 57.161 55.300 0.038 0.000 1.102 325 M CB -1.314 31.305 32.600 0.032 0.000 1.369 325 M HN 0.150 nan 8.290 nan 0.000 0.408 326 P HA -0.101 nan 4.420 nan 0.000 0.220 326 P C 1.280 178.575 177.300 -0.009 0.000 1.148 326 P CA 1.196 64.300 63.100 0.007 0.000 0.803 326 P CB -0.156 31.552 31.700 0.012 0.000 0.782 327 I N -1.480 119.076 120.570 -0.024 0.000 2.252 327 I HA -0.177 3.993 4.170 0.001 0.000 0.245 327 I C 2.066 178.130 176.117 -0.088 0.000 1.102 327 I CA 1.192 62.444 61.300 -0.081 0.000 1.385 327 I CB -0.680 37.229 38.000 -0.152 0.000 1.064 327 I HN -0.167 nan 8.210 nan 0.000 0.414 328 V N 0.837 120.720 119.914 -0.052 0.000 2.343 328 V HA -0.253 3.868 4.120 0.001 0.000 0.247 328 V C 2.307 178.395 176.094 -0.011 0.000 1.051 328 V CA 1.823 64.105 62.300 -0.030 0.000 1.036 328 V CB -0.711 31.116 31.823 0.006 0.000 0.654 328 V HN 0.438 nan 8.190 nan 0.000 0.451 329 E N 0.353 120.552 120.200 -0.002 0.000 2.150 329 E HA -0.154 4.197 4.350 0.001 0.000 0.193 329 E C 2.319 178.933 176.600 0.023 0.000 0.985 329 E CA 1.158 57.565 56.400 0.012 0.000 0.814 329 E CB -0.280 29.425 29.700 0.009 0.000 0.752 329 E HN 0.616 nan 8.360 nan 0.000 0.466 330 A N 1.576 124.400 122.820 0.006 0.000 1.898 330 A HA -0.077 4.244 4.320 0.001 0.000 0.216 330 A C 2.403 180.003 177.584 0.027 0.000 1.181 330 A CA 1.523 53.567 52.037 0.012 0.000 0.620 330 A CB -0.503 18.491 19.000 -0.011 0.000 0.819 330 A HN 0.284 nan 8.150 nan 0.000 0.442 331 A N -0.975 121.850 122.820 0.008 0.000 1.933 331 A HA -0.156 4.164 4.320 0.001 0.000 0.218 331 A C 2.266 179.901 177.584 0.086 0.000 1.175 331 A CA 1.682 53.735 52.037 0.028 0.000 0.628 331 A CB -1.184 17.810 19.000 -0.010 0.000 0.814 331 A HN 0.607 nan 8.150 nan 0.000 0.444 332 C N -1.110 118.244 119.300 0.090 0.000 2.440 332 C HA 0.137 4.598 4.460 0.001 0.000 0.278 332 C C 3.289 178.448 174.990 0.282 0.000 1.295 332 C CA 0.566 59.694 59.018 0.183 0.000 1.738 332 C CB -1.290 26.540 27.740 0.149 0.000 1.987 332 C HN 0.707 nan 8.230 nan 0.000 0.492 333 A N 0.571 123.496 122.820 0.174 0.000 1.902 333 A HA -0.224 4.097 4.320 0.001 0.000 0.217 333 A C 2.216 179.893 177.584 0.155 0.000 1.181 333 A CA 1.966 54.098 52.037 0.158 0.000 0.623 333 A CB -0.738 18.314 19.000 0.087 0.000 0.818 333 A HN 0.652 nan 8.150 nan 0.000 0.443 334 M N -1.692 117.984 119.600 0.126 0.000 2.065 334 M HA -0.163 4.318 4.480 0.001 0.000 0.259 334 M C 2.102 178.470 176.300 0.114 0.000 1.069 334 M CA 2.407 57.764 55.300 0.095 0.000 1.110 334 M CB -0.360 32.285 32.600 0.076 0.000 1.328 334 M HN 0.400 nan 8.290 nan 0.000 0.405 335 F N 0.654 120.602 119.950 -0.003 0.000 2.095 335 F HA -0.289 4.239 4.527 0.000 0.000 0.298 335 F C 2.323 178.085 175.800 -0.064 0.000 1.104 335 F CA 2.084 60.049 58.000 -0.059 0.000 1.232 335 F CB -0.366 38.510 39.000 -0.207 0.000 0.987 335 F HN 0.319 nan 8.300 nan 0.000 0.475 336 H N -1.104 118.147 119.070 0.301 0.000 2.497 336 H HA 0.125 4.682 4.556 0.001 0.000 0.282 336 H C 1.348 176.729 175.328 0.089 0.000 1.003 336 H CA 1.363 57.522 56.048 0.185 0.000 1.307 336 H CB -0.285 29.591 29.762 0.190 0.000 1.437 336 H HN 0.455 nan 8.280 nan 0.000 0.544 337 N N -0.175 118.632 118.700 0.179 0.000 2.322 337 N HA 0.089 4.829 4.740 0.001 0.000 0.181 337 N C 0.250 175.787 175.510 0.045 0.000 1.088 337 N CA -0.193 52.918 53.050 0.101 0.000 0.885 337 N CB 0.771 39.312 38.487 0.090 0.000 1.013 337 N HN 0.034 nan 8.380 nan 0.000 0.472 338 M N 1.224 120.834 119.600 0.017 0.000 2.243 338 M HA 0.135 4.616 4.480 0.001 0.000 0.341 338 M C 1.051 177.323 176.300 -0.046 0.000 1.130 338 M CA -0.220 55.066 55.300 -0.023 0.000 1.162 338 M CB 0.672 33.241 32.600 -0.052 0.000 1.497 338 M HN 0.078 nan 8.290 nan 0.000 0.456 339 G N 1.689 110.463 108.800 -0.044 0.000 2.621 339 G HA2 0.317 4.277 3.960 0.001 0.000 0.271 339 G HA3 0.317 4.277 3.960 0.001 0.000 0.271 339 G C -0.786 174.062 174.900 -0.087 0.000 1.236 339 G CA -0.567 44.504 45.100 -0.049 0.000 0.958 339 G HN 0.748 nan 8.290 nan 0.000 0.512 340 E N -0.544 119.608 120.200 -0.081 0.000 2.227 340 E HA 0.293 4.644 4.350 0.001 0.000 0.268 340 E C 1.043 177.600 176.600 -0.072 0.000 0.907 340 E CA -0.720 55.618 56.400 -0.103 0.000 0.786 340 E CB 2.515 32.152 29.700 -0.105 0.000 1.191 340 E HN 0.285 nan 8.360 nan 0.000 0.411 341 L N 1.452 122.629 121.223 -0.076 0.000 2.013 341 L HA -0.279 4.062 4.340 0.001 0.000 0.212 341 L C 2.385 179.230 176.870 -0.042 0.000 1.073 341 L CA 1.859 56.666 54.840 -0.054 0.000 0.753 341 L CB -0.491 41.536 42.059 -0.054 0.000 0.890 341 L HN 0.720 nan 8.230 nan 0.000 0.432 342 A N -0.074 122.720 122.820 -0.043 0.000 1.917 342 A HA -0.242 4.078 4.320 0.001 0.000 0.219 342 A C 2.468 180.037 177.584 -0.025 0.000 1.182 342 A CA 1.928 53.946 52.037 -0.031 0.000 0.633 342 A CB -0.813 18.169 19.000 -0.030 0.000 0.819 342 A HN 0.446 nan 8.150 nan 0.000 0.448 343 A N -1.308 121.496 122.820 -0.028 0.000 2.070 343 A HA 0.047 4.367 4.320 0.001 0.000 0.220 343 A C 2.065 179.637 177.584 -0.019 0.000 1.159 343 A CA 1.730 53.755 52.037 -0.021 0.000 0.656 343 A CB -0.379 18.608 19.000 -0.022 0.000 0.800 343 A HN 0.398 nan 8.150 nan 0.000 0.453 344 S N -0.711 114.976 115.700 -0.022 0.000 2.554 344 S HA 0.140 4.611 4.470 0.001 0.000 0.226 344 S C 0.220 174.810 174.600 -0.017 0.000 0.980 344 S CA -0.027 58.162 58.200 -0.018 0.000 0.939 344 S CB -0.418 62.769 63.200 -0.021 0.000 0.832 344 S HN 0.766 nan 8.310 nan 0.000 0.486 345 N N 1.003 119.693 118.700 -0.017 0.000 2.735 345 N HA -0.159 4.581 4.740 0.001 0.000 0.248 345 N C -0.860 174.641 175.510 -0.015 0.000 1.083 345 N CA 0.355 53.397 53.050 -0.015 0.000 0.703 345 N CB -1.177 37.304 38.487 -0.012 0.000 1.005 345 N HN 0.431 nan 8.380 nan 0.000 0.550 346 I N 0.926 121.484 120.570 -0.019 0.000 2.315 346 I HA 0.304 4.474 4.170 0.001 0.000 0.291 346 I C 0.163 176.268 176.117 -0.020 0.000 1.006 346 I CA -0.818 60.471 61.300 -0.019 0.000 1.265 346 I CB 1.246 39.233 38.000 -0.022 0.000 1.387 346 I HN -0.185 nan 8.210 nan 0.000 0.475 347 V N 7.749 127.653 119.914 -0.016 0.000 2.448 347 V HA 0.485 4.605 4.120 0.001 0.000 0.295 347 V C -0.020 176.065 176.094 -0.015 0.000 1.025 347 V CA -0.531 61.759 62.300 -0.016 0.000 0.859 347 V CB 1.801 33.616 31.823 -0.013 0.000 0.988 347 V HN 0.496 nan 8.190 nan 0.000 0.431 348 L N 4.663 125.877 121.223 -0.016 0.000 2.333 348 L HA 0.640 4.980 4.340 0.001 0.000 0.269 348 L C -1.641 175.222 176.870 -0.012 0.000 1.010 348 L CA -1.632 53.200 54.840 -0.014 0.000 0.818 348 L CB 1.282 43.331 42.059 -0.016 0.000 1.306 348 L HN 0.505 nan 8.230 nan 0.000 0.430 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726