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 1jhu_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 -0.008 0.000 1.165 4 L CA 0.000 54.835 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 -0.237 118.830 119.070 -0.005 0.000 2.395 5 H HA 0.424 4.980 4.556 0.001 0.000 0.299 5 H C 1.959 177.283 175.328 -0.006 0.000 1.070 5 H CA 2.553 58.599 56.048 -0.003 0.000 1.356 5 H CB -0.618 29.144 29.762 -0.001 0.000 1.401 5 H HN 0.588 nan 8.280 nan 0.000 0.524 6 A N 0.751 123.566 122.820 -0.008 0.000 1.865 6 A HA 0.028 4.349 4.320 0.001 0.000 0.217 6 A C 2.616 180.191 177.584 -0.015 0.000 1.191 6 A CA 1.981 54.012 52.037 -0.010 0.000 0.623 6 A CB -0.927 18.067 19.000 -0.010 0.000 0.826 6 A HN 0.732 nan 8.150 nan 0.000 0.444 7 L N 0.161 121.373 121.223 -0.018 0.000 1.963 7 L HA -0.231 4.109 4.340 0.001 0.000 0.220 7 L C 2.328 179.182 176.870 -0.027 0.000 1.076 7 L CA 2.417 57.241 54.840 -0.027 0.000 0.772 7 L CB -0.806 41.236 42.059 -0.029 0.000 0.892 7 L HN 0.435 nan 8.230 nan 0.000 0.435 8 L N -0.647 120.565 121.223 -0.020 0.000 2.127 8 L HA -0.226 4.115 4.340 0.001 0.000 0.211 8 L C 2.848 179.713 176.870 -0.009 0.000 1.089 8 L CA 1.730 56.561 54.840 -0.015 0.000 0.757 8 L CB -0.815 41.239 42.059 -0.008 0.000 0.899 8 L HN 0.439 nan 8.230 nan 0.000 0.434 9 R N 0.438 120.933 120.500 -0.008 0.000 2.092 9 R HA -0.151 4.189 4.340 0.001 0.000 0.231 9 R C 1.021 177.319 176.300 -0.004 0.000 1.119 9 R CA 1.663 57.761 56.100 -0.003 0.000 0.970 9 R CB -0.051 30.247 30.300 -0.003 0.000 0.864 9 R HN 0.327 nan 8.270 nan 0.000 0.440 10 D N 0.411 120.805 120.400 -0.011 0.000 2.328 10 D HA 0.093 4.733 4.640 0.001 0.000 0.226 10 D C 0.236 176.525 176.300 -0.019 0.000 1.066 10 D CA 0.188 54.180 54.000 -0.013 0.000 0.861 10 D CB 0.101 40.890 40.800 -0.019 0.000 0.912 10 D HN 0.255 nan 8.370 nan 0.000 0.521 11 I N 3.092 123.650 120.570 -0.019 0.000 2.598 11 I HA 0.024 4.195 4.170 0.001 0.000 0.284 11 I C -1.831 174.302 176.117 0.026 0.000 1.140 11 I CA -1.296 59.989 61.300 -0.026 0.000 1.420 11 I CB 0.415 38.406 38.000 -0.015 0.000 1.387 11 I HN -0.229 nan 8.210 nan 0.000 0.553 12 P HA 0.270 nan 4.420 nan 0.000 0.277 12 P C -0.742 176.666 177.300 0.179 0.000 1.240 12 P CA -0.507 62.650 63.100 0.095 0.000 0.798 12 P CB 0.932 32.688 31.700 0.092 0.000 0.979 13 A N 3.489 126.376 122.820 0.112 0.000 2.304 13 A HA 0.594 4.914 4.320 0.001 0.000 0.271 13 A C -2.123 175.503 177.584 0.070 0.000 1.091 13 A CA -1.292 50.795 52.037 0.083 0.000 0.812 13 A CB -1.182 17.841 19.000 0.039 0.000 1.056 13 A HN 0.425 nan 8.150 nan 0.000 0.489 14 P HA 0.144 nan 4.420 nan 0.000 0.272 14 P C -0.901 176.392 177.300 -0.012 0.000 1.223 14 P CA -0.224 62.851 63.100 -0.043 0.000 0.784 14 P CB 0.447 32.067 31.700 -0.133 0.000 0.923 15 D N 1.597 121.994 120.400 -0.005 0.000 2.435 15 D HA 0.193 4.833 4.640 0.001 0.000 0.230 15 D C 1.224 177.519 176.300 -0.009 0.000 1.215 15 D CA -0.180 53.820 54.000 0.001 0.000 0.947 15 D CB 0.311 41.116 40.800 0.008 0.000 1.048 15 D HN 0.273 nan 8.370 nan 0.000 0.512 16 A N 4.246 127.062 122.820 -0.007 0.000 1.978 16 A HA -0.195 4.125 4.320 0.001 0.000 0.220 16 A C 1.955 179.539 177.584 0.001 0.000 1.170 16 A CA 1.085 53.117 52.037 -0.007 0.000 0.636 16 A CB -0.279 18.719 19.000 -0.005 0.000 0.810 16 A HN 0.604 nan 8.150 nan 0.000 0.448 17 E N 0.324 120.527 120.200 0.005 0.000 2.047 17 E HA -0.148 4.203 4.350 0.001 0.000 0.191 17 E C 2.257 178.865 176.600 0.014 0.000 0.987 17 E CA 1.299 57.706 56.400 0.011 0.000 0.799 17 E CB -0.350 29.357 29.700 0.012 0.000 0.752 17 E HN 0.473 nan 8.360 nan 0.000 0.449 18 A N 1.018 123.842 122.820 0.007 0.000 1.902 18 A HA -0.173 4.147 4.320 0.001 0.000 0.217 18 A C 2.361 179.946 177.584 0.002 0.000 1.181 18 A CA 1.928 53.967 52.037 0.003 0.000 0.623 18 A CB -0.568 18.425 19.000 -0.011 0.000 0.818 18 A HN 0.302 nan 8.150 nan 0.000 0.443 19 M N -0.575 119.022 119.600 -0.005 0.000 2.159 19 M HA -0.118 4.362 4.480 0.001 0.000 0.263 19 M C 2.489 178.804 176.300 0.024 0.000 1.063 19 M CA 1.321 56.619 55.300 -0.004 0.000 1.110 19 M CB -0.404 32.186 32.600 -0.015 0.000 1.374 19 M HN 0.478 nan 8.290 nan 0.000 0.411 20 A N 0.526 123.361 122.820 0.026 0.000 1.873 20 A HA -0.130 4.191 4.320 0.001 0.000 0.215 20 A C 2.192 179.812 177.584 0.060 0.000 1.186 20 A CA 1.411 53.469 52.037 0.036 0.000 0.616 20 A CB -0.581 18.434 19.000 0.026 0.000 0.823 20 A HN 0.391 nan 8.150 nan 0.000 0.442 21 R N -1.077 119.462 120.500 0.065 0.000 2.091 21 R HA -0.110 4.231 4.340 0.001 0.000 0.238 21 R C 2.325 178.724 176.300 0.165 0.000 1.136 21 R CA 1.829 57.985 56.100 0.094 0.000 0.959 21 R CB -0.730 29.617 30.300 0.079 0.000 0.856 21 R HN 0.530 nan 8.270 nan 0.000 0.437 22 T N 0.627 115.279 114.554 0.163 0.000 2.674 22 T HA -0.217 4.133 4.350 0.001 0.000 0.265 22 T C 1.714 176.596 174.700 0.302 0.000 1.039 22 T CA 1.688 63.962 62.100 0.291 0.000 1.150 22 T CB -0.190 68.728 68.868 0.084 0.000 0.864 22 T HN 0.197 nan 8.240 nan 0.000 0.427 23 Q N 1.193 121.088 119.800 0.158 0.000 2.077 23 Q HA -0.159 4.181 4.340 0.001 0.000 0.206 23 Q C 2.529 178.588 176.000 0.097 0.000 0.989 23 Q CA 2.837 58.708 55.803 0.113 0.000 0.853 23 Q CB -0.912 27.864 28.738 0.064 0.000 0.907 23 Q HN 0.646 nan 8.270 nan 0.000 0.418 24 Q N 0.053 119.909 119.800 0.094 0.000 2.096 24 Q HA -0.230 4.111 4.340 0.001 0.000 0.204 24 Q C 2.088 178.120 176.000 0.054 0.000 0.982 24 Q CA 1.922 57.762 55.803 0.062 0.000 0.850 24 Q CB -1.390 27.384 28.738 0.060 0.000 0.901 24 Q HN 0.813 nan 8.270 nan 0.000 0.422 25 H N -0.424 118.644 119.070 -0.003 0.000 2.357 25 H HA 0.015 4.571 4.556 0.001 0.000 0.301 25 H C 2.176 177.414 175.328 -0.151 0.000 1.082 25 H CA 1.535 57.517 56.048 -0.110 0.000 1.342 25 H CB -0.013 29.624 29.762 -0.208 0.000 1.389 25 H HN 0.506 nan 8.280 nan 0.000 0.511 26 I N 1.139 121.686 120.570 -0.038 0.000 2.208 26 I HA -0.271 3.899 4.170 0.001 0.000 0.245 26 I C 2.049 178.101 176.117 -0.108 0.000 1.097 26 I CA 1.456 62.719 61.300 -0.061 0.000 1.363 26 I CB -0.203 37.861 38.000 0.107 0.000 1.051 26 I HN 0.209 nan 8.210 nan 0.000 0.413 27 D N 0.519 120.879 120.400 -0.067 0.000 2.218 27 D HA -0.112 4.528 4.640 0.001 0.000 0.204 27 D C 2.062 178.303 176.300 -0.098 0.000 0.976 27 D CA 1.416 55.380 54.000 -0.060 0.000 0.853 27 D CB -0.305 40.478 40.800 -0.028 0.000 0.939 27 D HN 0.426 nan 8.370 nan 0.000 0.481 28 G N -0.228 108.476 108.800 -0.160 0.000 2.985 28 G HA2 0.072 4.033 3.960 0.001 0.000 0.209 28 G HA3 0.072 4.033 3.960 0.001 0.000 0.209 28 G C 0.635 175.413 174.900 -0.204 0.000 1.165 28 G CA -0.247 44.752 45.100 -0.168 0.000 0.776 28 G HN 0.039 nan 8.290 nan 0.000 0.541 29 L N 0.271 121.351 121.223 -0.238 0.000 2.476 29 L HA 0.226 4.567 4.340 0.001 0.000 0.264 29 L C 0.797 177.594 176.870 -0.121 0.000 1.224 29 L CA -0.927 53.786 54.840 -0.212 0.000 0.821 29 L CB 0.490 42.422 42.059 -0.211 0.000 1.101 29 L HN -0.078 nan 8.230 nan 0.000 0.488 30 L N 3.276 124.442 121.223 -0.096 0.000 2.530 30 L HA 0.076 4.416 4.340 0.001 0.000 0.247 30 L C 0.283 177.125 176.870 -0.047 0.000 1.416 30 L CA 0.596 55.398 54.840 -0.062 0.000 1.202 30 L CB -2.018 40.011 42.059 -0.050 0.000 1.415 30 L HN 0.720 nan 8.230 nan 0.000 0.443 31 K N 0.710 121.082 120.400 -0.047 0.000 2.711 31 K HA 0.558 4.879 4.320 0.001 0.000 0.294 31 K C -3.150 173.432 176.600 -0.031 0.000 1.037 31 K CA -1.632 54.636 56.287 -0.033 0.000 0.858 31 K CB 0.693 33.175 32.500 -0.030 0.000 1.521 31 K HN -0.262 nan 8.250 nan 0.000 0.386 32 P HA 0.236 nan 4.420 nan 0.000 0.276 32 P C -2.545 174.745 177.300 -0.018 0.000 1.230 32 P CA -1.187 61.901 63.100 -0.018 0.000 0.776 32 P CB -0.196 31.496 31.700 -0.013 0.000 0.888 33 P HA -0.002 nan 4.420 nan 0.000 0.262 33 P C 1.144 178.440 177.300 -0.007 0.000 1.182 33 P CA 1.242 64.332 63.100 -0.016 0.000 0.761 33 P CB 0.021 31.712 31.700 -0.015 0.000 0.795 34 G N 2.797 111.595 108.800 -0.003 0.000 2.189 34 G HA2 -0.344 3.617 3.960 0.001 0.000 0.267 34 G HA3 -0.344 3.617 3.960 0.001 0.000 0.267 34 G C 1.262 176.166 174.900 0.006 0.000 0.975 34 G CA 0.717 45.820 45.100 0.005 0.000 0.644 34 G HN 0.601 nan 8.290 nan 0.000 0.537 35 S N -0.479 115.221 115.700 0.000 0.000 2.442 35 S HA 0.138 4.609 4.470 0.001 0.000 0.236 35 S C 1.966 176.569 174.600 0.005 0.000 1.007 35 S CA 1.283 59.484 58.200 0.001 0.000 0.965 35 S CB -0.129 63.069 63.200 -0.003 0.000 0.773 35 S HN 0.518 nan 8.310 nan 0.000 0.504 36 L N 1.412 122.639 121.223 0.007 0.000 2.611 36 L HA 0.274 4.614 4.340 0.001 0.000 0.229 36 L C 1.956 178.837 176.870 0.019 0.000 1.137 36 L CA 0.074 54.920 54.840 0.010 0.000 0.901 36 L CB -1.099 40.965 42.059 0.009 0.000 1.098 36 L HN 0.591 nan 8.230 nan 0.000 0.456 37 G N 1.180 109.994 108.800 0.023 0.000 2.702 37 G HA2 -0.472 3.489 3.960 0.001 0.000 0.342 37 G HA3 -0.472 3.489 3.960 0.001 0.000 0.342 37 G C 0.977 175.906 174.900 0.048 0.000 1.258 37 G CA 0.961 46.082 45.100 0.035 0.000 0.990 37 G HN 0.346 nan 8.290 nan 0.000 0.548 38 R N -0.380 120.163 120.500 0.072 0.000 2.237 38 R HA 0.177 4.518 4.340 0.001 0.000 0.219 38 R C 2.635 178.967 176.300 0.054 0.000 1.080 38 R CA 1.130 57.298 56.100 0.112 0.000 0.995 38 R CB -0.396 30.044 30.300 0.233 0.000 0.875 38 R HN 0.354 nan 8.270 nan 0.000 0.462 39 L N 0.899 122.127 121.223 0.009 0.000 2.109 39 L HA -0.111 4.230 4.340 0.001 0.000 0.207 39 L C 1.544 178.422 176.870 0.013 0.000 1.086 39 L CA 1.777 56.602 54.840 -0.025 0.000 0.760 39 L CB -0.192 41.855 42.059 -0.021 0.000 0.910 39 L HN 0.180 nan 8.230 nan 0.000 0.437 40 E N -1.724 118.496 120.200 0.034 0.000 2.046 40 E HA -0.171 4.180 4.350 0.001 0.000 0.190 40 E C 1.973 178.603 176.600 0.049 0.000 0.982 40 E CA 1.574 58.005 56.400 0.052 0.000 0.800 40 E CB -0.270 29.458 29.700 0.047 0.000 0.756 40 E HN 0.404 nan 8.360 nan 0.000 0.449 41 T N 1.882 116.464 114.554 0.048 0.000 2.746 41 T HA -0.146 4.205 4.350 0.001 0.000 0.267 41 T C 1.825 176.552 174.700 0.044 0.000 1.039 41 T CA 0.884 63.013 62.100 0.048 0.000 1.142 41 T CB -0.241 68.665 68.868 0.065 0.000 0.866 41 T HN 0.013 nan 8.240 nan 0.000 0.444 42 L N 1.585 122.840 121.223 0.052 0.000 2.017 42 L HA 0.042 4.383 4.340 0.001 0.000 0.208 42 L C 2.616 179.484 176.870 -0.002 0.000 1.073 42 L CA 2.074 56.939 54.840 0.041 0.000 0.745 42 L CB -1.274 40.784 42.059 -0.002 0.000 0.894 42 L HN 0.223 nan 8.230 nan 0.000 0.432 43 A N -1.060 121.754 122.820 -0.012 0.000 1.892 43 A HA -0.200 4.121 4.320 0.001 0.000 0.218 43 A C 2.283 179.807 177.584 -0.101 0.000 1.188 43 A CA 2.344 54.347 52.037 -0.058 0.000 0.631 43 A CB -1.222 17.786 19.000 0.014 0.000 0.822 43 A HN 0.338 nan 8.150 nan 0.000 0.447 44 V N 0.021 119.913 119.914 -0.036 0.000 2.427 44 V HA -0.290 3.830 4.120 0.001 0.000 0.248 44 V C 2.698 178.757 176.094 -0.057 0.000 1.051 44 V CA 2.207 64.483 62.300 -0.039 0.000 1.048 44 V CB -0.787 31.040 31.823 0.006 0.000 0.666 44 V HN 0.789 nan 8.190 nan 0.000 0.456 45 Q N -0.079 119.696 119.800 -0.041 0.000 2.050 45 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 45 Q C 2.268 178.229 176.000 -0.066 0.000 0.980 45 Q CA 1.957 57.730 55.803 -0.050 0.000 0.840 45 Q CB -0.177 28.548 28.738 -0.023 0.000 0.898 45 Q HN 0.611 nan 8.270 nan 0.000 0.424 46 L N 0.378 121.565 121.223 -0.060 0.000 2.046 46 L HA -0.162 4.178 4.340 0.001 0.000 0.208 46 L C 2.619 179.437 176.870 -0.086 0.000 1.077 46 L CA 1.023 55.828 54.840 -0.059 0.000 0.747 46 L CB -0.647 41.372 42.059 -0.067 0.000 0.896 46 L HN 0.292 nan 8.230 nan 0.000 0.432 47 A N 0.291 123.026 122.820 -0.141 0.000 2.024 47 A HA -0.138 4.183 4.320 0.001 0.000 0.220 47 A C 2.298 179.835 177.584 -0.079 0.000 1.164 47 A CA 1.689 53.635 52.037 -0.152 0.000 0.643 47 A CB -1.065 17.811 19.000 -0.207 0.000 0.806 47 A HN 0.469 nan 8.150 nan 0.000 0.451 48 G N -1.283 107.475 108.800 -0.069 0.000 2.813 48 G HA2 0.210 4.171 3.960 0.001 0.000 0.209 48 G HA3 0.210 4.171 3.960 0.001 0.000 0.209 48 G C 0.675 175.557 174.900 -0.031 0.000 1.150 48 G CA -0.155 44.913 45.100 -0.055 0.000 0.785 48 G HN 0.482 nan 8.290 nan 0.000 0.535 49 M N 1.443 121.042 119.600 -0.003 0.000 2.156 49 M HA 0.182 4.663 4.480 0.001 0.000 0.345 49 M C -1.573 174.798 176.300 0.119 0.000 1.398 49 M CA -1.644 53.725 55.300 0.114 0.000 1.148 49 M CB 1.637 34.333 32.600 0.160 0.000 1.663 49 M HN -0.140 nan 8.290 nan 0.000 0.464 50 P HA -0.141 nan 4.420 nan 0.000 0.217 50 P C 1.316 178.655 177.300 0.064 0.000 1.148 50 P CA 1.347 64.502 63.100 0.091 0.000 0.828 50 P CB -0.033 31.721 31.700 0.091 0.000 0.783 51 G N -0.948 107.898 108.800 0.076 0.000 2.776 51 G HA2 -0.087 3.873 3.960 0.001 0.000 0.209 51 G HA3 -0.087 3.873 3.960 0.001 0.000 0.209 51 G C 1.183 176.105 174.900 0.036 0.000 1.145 51 G CA 0.062 45.190 45.100 0.047 0.000 0.791 51 G HN 0.263 nan 8.290 nan 0.000 0.530 52 L N -0.314 120.932 121.223 0.038 0.000 2.607 52 L HA 0.156 4.497 4.340 0.001 0.000 0.228 52 L C 0.429 177.300 176.870 0.003 0.000 1.123 52 L CA -0.232 54.616 54.840 0.015 0.000 0.890 52 L CB -0.171 41.892 42.059 0.007 0.000 1.103 52 L HN 0.102 nan 8.230 nan 0.000 0.468 53 N N 0.777 119.482 118.700 0.009 0.000 2.758 53 N HA -0.187 4.554 4.740 0.001 0.000 0.248 53 N C 1.005 176.515 175.510 -0.000 0.000 1.076 53 N CA 0.976 54.029 53.050 0.005 0.000 0.696 53 N CB -1.783 36.705 38.487 0.002 0.000 0.979 53 N HN 0.539 nan 8.380 nan 0.000 0.550 54 G N -1.905 106.890 108.800 -0.008 0.000 2.168 54 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 54 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 54 G C 0.112 174.979 174.900 -0.055 0.000 0.997 54 G CA 1.269 46.357 45.100 -0.020 0.000 0.708 54 G HN 1.037 nan 8.290 nan 0.000 0.520 55 T N -0.293 114.209 114.554 -0.086 0.000 2.889 55 T HA 0.624 4.974 4.350 0.001 0.000 0.315 55 T C -3.127 171.442 174.700 -0.218 0.000 1.291 55 T CA -0.841 61.143 62.100 -0.193 0.000 1.028 55 T CB 2.497 71.368 68.868 0.005 0.000 1.235 55 T HN -0.028 nan 8.240 nan 0.000 0.491 56 P HA 0.306 nan 4.420 nan 0.000 0.276 56 P C -1.291 176.021 177.300 0.021 0.000 1.264 56 P CA -0.006 62.945 63.100 -0.249 0.000 0.769 56 P CB 0.129 31.590 31.700 -0.398 0.000 0.840 57 Q N 1.257 121.068 119.800 0.018 0.000 2.482 57 Q HA 0.751 5.092 4.340 0.001 0.000 0.286 57 Q C -1.658 174.341 176.000 -0.000 0.000 1.007 57 Q CA -1.274 54.551 55.803 0.037 0.000 0.801 57 Q CB 1.756 30.496 28.738 0.003 0.000 1.455 57 Q HN 0.057 nan 8.270 nan 0.000 0.398 58 V N 1.142 121.050 119.914 -0.010 0.000 2.569 58 V HA 0.595 4.715 4.120 0.001 0.000 0.301 58 V C 0.081 176.150 176.094 -0.041 0.000 1.044 58 V CA -0.028 62.256 62.300 -0.028 0.000 0.874 58 V CB 1.280 33.093 31.823 -0.018 0.000 1.002 58 V HN 1.002 nan 8.190 nan 0.000 0.424 59 G N 3.464 112.229 108.800 -0.059 0.000 3.226 59 G HA2 0.296 4.257 3.960 0.001 0.000 0.190 59 G HA3 0.296 4.257 3.960 0.001 0.000 0.190 59 G C -0.007 174.853 174.900 -0.067 0.000 1.988 59 G CA -0.107 44.958 45.100 -0.060 0.000 0.859 59 G HN 0.551 nan 8.290 nan 0.000 0.631 60 E N 0.601 120.750 120.200 -0.085 0.000 2.319 60 E HA 0.488 4.838 4.350 0.001 0.000 0.268 60 E C -0.883 175.637 176.600 -0.133 0.000 1.050 60 E CA -0.098 56.252 56.400 -0.084 0.000 0.878 60 E CB 1.758 31.419 29.700 -0.064 0.000 1.066 60 E HN 0.139 nan 8.360 nan 0.000 0.406 61 K N 0.234 120.577 120.400 -0.096 0.000 2.316 61 K HA 0.704 5.024 4.320 0.001 0.000 0.251 61 K C -1.049 175.518 176.600 -0.054 0.000 0.934 61 K CA -0.545 55.677 56.287 -0.109 0.000 0.802 61 K CB 2.261 34.731 32.500 -0.049 0.000 1.171 61 K HN 0.530 nan 8.250 nan 0.000 0.426 62 A N 1.507 124.286 122.820 -0.068 0.000 2.515 62 A HA 0.679 4.999 4.320 0.001 0.000 0.298 62 A C -1.385 176.293 177.584 0.156 0.000 1.059 62 A CA -0.748 51.344 52.037 0.091 0.000 0.698 62 A CB 1.357 20.417 19.000 0.100 0.000 1.289 62 A HN 0.377 nan 8.150 nan 0.000 0.404 63 V N 2.583 122.623 119.914 0.209 0.000 2.378 63 V HA 0.395 4.515 4.120 0.001 0.000 0.288 63 V C -0.983 175.249 176.094 0.230 0.000 1.016 63 V CA -0.440 61.976 62.300 0.192 0.000 0.840 63 V CB 0.988 32.892 31.823 0.137 0.000 0.994 63 V HN 0.672 nan 8.190 nan 0.000 0.431 64 L N 6.182 127.533 121.223 0.213 0.000 2.257 64 L HA 0.485 4.826 4.340 0.001 0.000 0.290 64 L C -0.015 176.932 176.870 0.128 0.000 1.044 64 L CA 0.003 54.958 54.840 0.191 0.000 0.810 64 L CB 1.590 43.745 42.059 0.161 0.000 1.193 64 L HN 0.429 nan 8.230 nan 0.000 0.425 65 V N 4.733 124.716 119.914 0.114 0.000 2.328 65 V HA 0.421 4.541 4.120 0.001 0.000 0.278 65 V C 0.182 176.308 176.094 0.053 0.000 1.021 65 V CA -0.679 61.669 62.300 0.079 0.000 0.838 65 V CB 1.217 33.084 31.823 0.073 0.000 0.999 65 V HN 0.564 nan 8.190 nan 0.000 0.447 66 M N 4.582 124.210 119.600 0.048 0.000 2.077 66 M HA 0.376 4.856 4.480 0.001 0.000 0.348 66 M C -0.467 175.863 176.300 0.050 0.000 1.252 66 M CA -0.052 55.270 55.300 0.036 0.000 1.096 66 M CB 0.444 33.067 32.600 0.038 0.000 1.568 66 M HN 0.548 nan 8.290 nan 0.000 0.456 67 C N 2.831 122.153 119.300 0.036 0.000 2.411 67 C HA 1.022 5.482 4.460 0.001 0.000 0.330 67 C C 0.386 175.403 174.990 0.045 0.000 1.224 67 C CA -0.660 58.385 59.018 0.045 0.000 1.770 67 C CB 0.891 28.648 27.740 0.027 0.000 2.297 67 C HN 0.993 nan 8.230 nan 0.000 0.507 68 A N 2.119 124.970 122.820 0.052 0.000 2.583 68 A HA 0.662 4.983 4.320 0.001 0.000 0.292 68 A C -1.827 175.719 177.584 -0.064 0.000 1.045 68 A CA -0.504 51.542 52.037 0.016 0.000 0.672 68 A CB 0.795 19.828 19.000 0.056 0.000 1.283 68 A HN 0.763 nan 8.150 nan 0.000 0.419 69 D N 0.757 121.088 120.400 -0.114 0.000 2.326 69 D HA 0.556 5.196 4.640 0.001 0.000 0.251 69 D C -0.840 175.241 176.300 -0.365 0.000 1.023 69 D CA 0.095 54.030 54.000 -0.109 0.000 0.966 69 D CB 0.857 41.627 40.800 -0.050 0.000 1.156 69 D HN 0.554 nan 8.370 nan 0.000 0.494 70 H N -0.664 118.419 119.070 0.021 0.000 2.679 70 H HA 0.249 4.806 4.556 0.001 0.000 0.360 70 H C 0.878 176.246 175.328 0.066 0.000 1.105 70 H CA -0.656 55.397 56.048 0.008 0.000 1.196 70 H CB 2.169 31.950 29.762 0.033 0.000 1.636 70 H HN 0.575 nan 8.280 nan 0.000 0.531 71 G N 1.399 110.269 108.800 0.116 0.000 2.422 71 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 71 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 71 G C 1.438 176.435 174.900 0.161 0.000 1.140 71 G CA 0.611 45.780 45.100 0.116 0.000 0.775 71 G HN 0.455 nan 8.290 nan 0.000 0.545 72 V N -0.141 119.860 119.914 0.146 0.000 2.982 72 V HA -0.101 4.020 4.120 0.001 0.000 0.265 72 V C 2.069 178.232 176.094 0.114 0.000 1.122 72 V CA 1.596 63.954 62.300 0.096 0.000 1.143 72 V CB -0.411 31.439 31.823 0.045 0.000 0.726 72 V HN 0.635 nan 8.190 nan 0.000 0.507 73 W N 0.960 122.279 121.300 0.031 0.000 2.342 73 W HA -0.202 4.458 4.660 0.001 0.000 0.297 73 W C 1.849 178.375 176.519 0.012 0.000 1.213 73 W CA 1.880 59.239 57.345 0.023 0.000 1.251 73 W CB -0.083 29.403 29.460 0.043 0.000 1.136 73 W HN 0.361 nan 8.180 nan 0.000 0.526 74 D N 0.082 120.661 120.400 0.299 0.000 2.309 74 D HA -0.167 4.473 4.640 0.001 0.000 0.212 74 D C 1.664 177.961 176.300 -0.004 0.000 0.968 74 D CA 1.126 55.236 54.000 0.183 0.000 0.882 74 D CB -0.257 40.647 40.800 0.173 0.000 0.918 74 D HN 0.224 nan 8.370 nan 0.000 0.503 75 E N -0.361 119.805 120.200 -0.056 0.000 2.502 75 E HA 0.107 4.457 4.350 0.001 0.000 0.194 75 E C 1.340 177.845 176.600 -0.159 0.000 1.062 75 E CA 0.422 56.771 56.400 -0.085 0.000 0.867 75 E CB 0.057 29.721 29.700 -0.060 0.000 0.888 75 E HN 0.268 nan 8.360 nan 0.000 0.510 76 G N 1.646 110.273 108.800 -0.289 0.000 2.176 76 G HA2 -0.315 3.645 3.960 0.001 0.000 0.252 76 G HA3 -0.315 3.645 3.960 0.001 0.000 0.252 76 G C 0.980 175.691 174.900 -0.315 0.000 1.024 76 G CA 0.540 45.428 45.100 -0.352 0.000 0.755 76 G HN 0.348 nan 8.290 nan 0.000 0.507 77 V N -3.719 116.000 119.914 -0.326 0.000 3.623 77 V HA 0.727 4.848 4.120 0.001 0.000 0.271 77 V C 0.987 176.934 176.094 -0.246 0.000 1.248 77 V CA 1.081 63.243 62.300 -0.229 0.000 1.156 77 V CB 0.125 31.854 31.823 -0.157 0.000 0.870 77 V HN 1.921 nan 8.190 nan 0.000 0.453 78 A N 0.206 122.786 122.820 -0.401 0.000 2.408 78 A HA 0.671 4.992 4.320 0.001 0.000 0.295 78 A C 0.347 177.789 177.584 -0.237 0.000 1.040 78 A CA 0.181 52.056 52.037 -0.270 0.000 0.707 78 A CB 1.942 20.844 19.000 -0.163 0.000 1.235 78 A HN 0.945 nan 8.150 nan 0.000 0.418 79 V N 0.168 120.038 119.914 -0.075 0.000 3.217 79 V HA 0.070 4.190 4.120 0.001 0.000 0.264 79 V C 0.857 177.020 176.094 0.115 0.000 1.135 79 V CA 1.236 63.533 62.300 -0.006 0.000 1.142 79 V CB -0.735 31.084 31.823 -0.007 0.000 0.754 79 V HN 0.568 nan 8.190 nan 0.000 0.484 80 S N 2.752 118.558 115.700 0.177 0.000 2.531 80 S HA 0.390 4.860 4.470 0.001 0.000 0.279 80 S C -2.252 172.583 174.600 0.392 0.000 1.305 80 S CA -0.458 57.880 58.200 0.229 0.000 1.058 80 S CB 0.758 64.076 63.200 0.196 0.000 0.899 80 S HN 0.402 nan 8.310 nan 0.000 0.493 81 P HA 0.124 nan 4.420 nan 0.000 0.268 81 P C 0.621 177.897 177.300 -0.040 0.000 1.204 81 P CA -0.265 62.946 63.100 0.185 0.000 0.768 81 P CB 0.504 32.249 31.700 0.076 0.000 0.842 82 K N 2.815 122.913 120.400 -0.505 0.000 2.160 82 K HA -0.171 4.149 4.320 0.001 0.000 0.206 82 K C 1.650 178.050 176.600 -0.332 0.000 1.047 82 K CA 1.197 57.030 56.287 -0.756 0.000 0.930 82 K CB -0.358 31.377 32.500 -1.275 0.000 0.720 82 K HN 0.391 nan 8.250 nan 0.000 0.450 83 I N 0.402 120.837 120.570 -0.226 0.000 2.756 83 I HA -0.202 3.969 4.170 0.001 0.000 0.262 83 I C 1.430 177.506 176.117 -0.068 0.000 1.225 83 I CA 0.501 61.725 61.300 -0.126 0.000 1.472 83 I CB 0.230 38.173 38.000 -0.095 0.000 1.094 83 I HN -0.048 nan 8.210 nan 0.000 0.454 84 V N 0.854 120.741 119.914 -0.045 0.000 2.469 84 V HA -0.327 3.794 4.120 0.001 0.000 0.251 84 V C 2.403 178.495 176.094 -0.003 0.000 1.064 84 V CA 2.472 64.769 62.300 -0.006 0.000 1.066 84 V CB -1.296 30.544 31.823 0.027 0.000 0.667 84 V HN 0.524 nan 8.190 nan 0.000 0.461 85 T N 0.603 115.149 114.554 -0.012 0.000 2.652 85 T HA -0.231 4.120 4.350 0.001 0.000 0.267 85 T C 2.074 176.771 174.700 -0.005 0.000 1.039 85 T CA 1.843 63.945 62.100 0.004 0.000 1.153 85 T CB -0.483 68.388 68.868 0.005 0.000 0.863 85 T HN 0.605 nan 8.240 nan 0.000 0.428 86 A N 0.817 123.622 122.820 -0.024 0.000 1.898 86 A HA 0.026 4.346 4.320 0.001 0.000 0.216 86 A C 2.321 179.896 177.584 -0.015 0.000 1.181 86 A CA 1.088 53.111 52.037 -0.023 0.000 0.620 86 A CB -0.767 18.212 19.000 -0.036 0.000 0.819 86 A HN 0.511 nan 8.150 nan 0.000 0.442 87 I N -0.694 119.867 120.570 -0.015 0.000 2.127 87 I HA -0.284 3.886 4.170 0.001 0.000 0.241 87 I C 2.754 178.871 176.117 -0.000 0.000 1.075 87 I CA 1.347 62.643 61.300 -0.008 0.000 1.334 87 I CB -0.311 37.686 38.000 -0.006 0.000 1.040 87 I HN 0.304 nan 8.210 nan 0.000 0.405 88 Q N 0.433 120.236 119.800 0.006 0.000 2.170 88 Q HA -0.148 4.192 4.340 0.001 0.000 0.203 88 Q C 2.390 178.396 176.000 0.011 0.000 0.976 88 Q CA 1.712 57.522 55.803 0.012 0.000 0.858 88 Q CB -0.352 28.399 28.738 0.021 0.000 0.907 88 Q HN 0.584 nan 8.270 nan 0.000 0.433 89 A N 0.822 123.647 122.820 0.008 0.000 1.902 89 A HA -0.107 4.213 4.320 0.001 0.000 0.217 89 A C 2.313 179.898 177.584 0.002 0.000 1.181 89 A CA 1.887 53.928 52.037 0.006 0.000 0.623 89 A CB -0.655 18.346 19.000 0.001 0.000 0.818 89 A HN 0.370 nan 8.150 nan 0.000 0.443 90 A N 0.310 123.129 122.820 -0.002 0.000 1.877 90 A HA -0.210 4.111 4.320 0.001 0.000 0.216 90 A C 1.909 179.492 177.584 -0.001 0.000 1.186 90 A CA 1.792 53.826 52.037 -0.004 0.000 0.620 90 A CB -0.689 18.307 19.000 -0.006 0.000 0.822 90 A HN 0.535 nan 8.150 nan 0.000 0.443 91 N N -0.144 118.557 118.700 0.002 0.000 2.205 91 N HA -0.144 4.597 4.740 0.001 0.000 0.186 91 N C 1.637 177.149 175.510 0.005 0.000 1.015 91 N CA 1.531 54.583 53.050 0.004 0.000 0.862 91 N CB -0.416 38.075 38.487 0.007 0.000 0.986 91 N HN 0.438 nan 8.380 nan 0.000 0.429 92 M N 0.340 119.944 119.600 0.007 0.000 2.202 92 M HA -0.095 4.386 4.480 0.001 0.000 0.262 92 M C 1.978 178.278 176.300 -0.000 0.000 1.063 92 M CA 1.399 56.703 55.300 0.008 0.000 1.097 92 M CB -1.489 31.119 32.600 0.013 0.000 1.382 92 M HN 0.259 nan 8.290 nan 0.000 0.413 93 T N -1.303 113.249 114.554 -0.004 0.000 3.072 93 T HA -0.048 4.302 4.350 0.001 0.000 0.266 93 T C 1.536 176.231 174.700 -0.009 0.000 1.127 93 T CA 0.510 62.605 62.100 -0.010 0.000 1.107 93 T CB -0.247 68.615 68.868 -0.010 0.000 0.910 93 T HN 0.536 nan 8.240 nan 0.000 0.513 94 R N 0.600 121.097 120.500 -0.005 0.000 2.362 94 R HA 0.446 4.786 4.340 0.001 0.000 0.227 94 R C 1.745 178.044 176.300 -0.003 0.000 0.905 94 R CA 0.265 56.363 56.100 -0.004 0.000 1.067 94 R CB -0.189 30.110 30.300 -0.002 0.000 1.078 94 R HN 0.422 nan 8.270 nan 0.000 0.516 95 G N 1.893 110.692 108.800 -0.002 0.000 2.143 95 G HA2 -0.329 3.632 3.960 0.001 0.000 0.248 95 G HA3 -0.329 3.632 3.960 0.001 0.000 0.248 95 G C 0.782 175.684 174.900 0.004 0.000 0.991 95 G CA 0.883 45.983 45.100 0.000 0.000 0.689 95 G HN 0.474 nan 8.290 nan 0.000 0.522 96 T N -1.855 112.702 114.554 0.005 0.000 3.060 96 T HA 0.360 4.711 4.350 0.001 0.000 0.249 96 T C 1.412 176.118 174.700 0.009 0.000 1.079 96 T CA 1.219 63.323 62.100 0.007 0.000 1.013 96 T CB 0.250 69.121 68.868 0.006 0.000 0.975 96 T HN 1.278 nan 8.240 nan 0.000 0.518 97 T N -1.124 113.437 114.554 0.011 0.000 2.816 97 T HA 0.542 4.892 4.350 0.001 0.000 0.282 97 T C 1.811 176.520 174.700 0.015 0.000 0.993 97 T CA -0.070 62.039 62.100 0.015 0.000 0.994 97 T CB 0.985 69.864 68.868 0.018 0.000 1.025 97 T HN 0.097 nan 8.240 nan 0.000 0.529 98 G N -0.207 108.602 108.800 0.016 0.000 2.459 98 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 98 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 98 G C 1.536 176.445 174.900 0.016 0.000 1.183 98 G CA 0.880 45.989 45.100 0.014 0.000 0.776 98 G HN 0.725 nan 8.290 nan 0.000 0.552 99 V N 0.242 120.169 119.914 0.022 0.000 2.407 99 V HA -0.180 3.940 4.120 0.001 0.000 0.248 99 V C 2.922 179.033 176.094 0.028 0.000 1.055 99 V CA 2.183 64.500 62.300 0.028 0.000 1.049 99 V CB -0.663 31.184 31.823 0.040 0.000 0.662 99 V HN 0.501 nan 8.190 nan 0.000 0.455 100 C N -0.815 118.499 119.300 0.023 0.000 2.432 100 C HA -0.122 4.339 4.460 0.001 0.000 0.277 100 C C 2.639 177.638 174.990 0.015 0.000 1.249 100 C CA 1.340 60.369 59.018 0.018 0.000 1.725 100 C CB -0.967 26.780 27.740 0.012 0.000 2.028 100 C HN 0.494 nan 8.230 nan 0.000 0.477 101 V N 0.895 120.817 119.914 0.014 0.000 2.343 101 V HA -0.216 3.904 4.120 0.001 0.000 0.247 101 V C 2.283 178.385 176.094 0.013 0.000 1.051 101 V CA 1.904 64.211 62.300 0.012 0.000 1.036 101 V CB -0.562 31.267 31.823 0.010 0.000 0.654 101 V HN 0.556 nan 8.190 nan 0.000 0.451 102 L N -0.247 120.985 121.223 0.015 0.000 2.109 102 L HA -0.065 4.275 4.340 0.001 0.000 0.207 102 L C 2.694 179.577 176.870 0.022 0.000 1.086 102 L CA 1.306 56.156 54.840 0.017 0.000 0.760 102 L CB -0.773 41.294 42.059 0.014 0.000 0.910 102 L HN 0.348 nan 8.230 nan 0.000 0.437 103 A N 0.275 123.110 122.820 0.025 0.000 1.898 103 A HA -0.128 4.192 4.320 0.001 0.000 0.216 103 A C 2.546 180.143 177.584 0.022 0.000 1.181 103 A CA 1.588 53.643 52.037 0.030 0.000 0.620 103 A CB -0.627 18.396 19.000 0.037 0.000 0.819 103 A HN 0.371 nan 8.150 nan 0.000 0.442 104 A N -1.073 121.757 122.820 0.016 0.000 1.933 104 A HA -0.202 4.119 4.320 0.001 0.000 0.218 104 A C 2.119 179.710 177.584 0.011 0.000 1.175 104 A CA 2.079 54.123 52.037 0.011 0.000 0.628 104 A CB -0.470 18.535 19.000 0.008 0.000 0.814 104 A HN 0.515 nan 8.150 nan 0.000 0.444 105 Q N -0.390 119.418 119.800 0.013 0.000 2.170 105 Q HA 0.032 4.372 4.340 0.001 0.000 0.203 105 Q C 1.820 177.829 176.000 0.014 0.000 0.976 105 Q CA 1.779 57.590 55.803 0.013 0.000 0.858 105 Q CB -0.453 28.293 28.738 0.014 0.000 0.907 105 Q HN 0.586 nan 8.270 nan 0.000 0.433 106 A N -1.351 121.479 122.820 0.017 0.000 2.275 106 A HA 0.429 4.750 4.320 0.001 0.000 0.212 106 A C 1.350 178.941 177.584 0.012 0.000 1.201 106 A CA 0.620 52.667 52.037 0.017 0.000 0.843 106 A CB -0.460 18.554 19.000 0.023 0.000 0.873 106 A HN 0.522 nan 8.150 nan 0.000 0.492 107 G N -1.576 107.231 108.800 0.011 0.000 2.176 107 G HA2 0.095 4.056 3.960 0.001 0.000 0.252 107 G HA3 0.095 4.056 3.960 0.001 0.000 0.252 107 G C 0.303 175.207 174.900 0.008 0.000 1.024 107 G CA 0.491 45.595 45.100 0.007 0.000 0.755 107 G HN 1.562 nan 8.290 nan 0.000 0.507 108 A N -1.038 121.791 122.820 0.016 0.000 2.306 108 A HA 1.019 5.339 4.320 0.001 0.000 0.330 108 A C 0.282 177.888 177.584 0.036 0.000 1.146 108 A CA 0.698 52.750 52.037 0.024 0.000 0.827 108 A CB 1.112 20.132 19.000 0.034 0.000 1.178 108 A HN 1.705 nan 8.150 nan 0.000 0.490 109 K N 0.492 120.928 120.400 0.060 0.000 2.159 109 K HA 0.646 4.967 4.320 0.001 0.000 0.266 109 K C -0.735 175.929 176.600 0.105 0.000 0.975 109 K CA -0.542 55.776 56.287 0.052 0.000 0.865 109 K CB 1.253 33.778 32.500 0.041 0.000 1.087 109 K HN 0.880 nan 8.250 nan 0.000 0.446 110 V N 4.235 124.166 119.914 0.028 0.000 2.407 110 V HA 0.281 4.401 4.120 0.001 0.000 0.278 110 V C -0.172 175.913 176.094 -0.014 0.000 1.037 110 V CA -0.710 61.629 62.300 0.066 0.000 0.900 110 V CB 0.732 32.578 31.823 0.040 0.000 0.983 110 V HN 0.889 nan 8.190 nan 0.000 0.459 111 H N 3.629 122.757 119.070 0.098 0.000 2.595 111 H HA 0.395 4.952 4.556 0.001 0.000 0.313 111 H C -0.787 174.583 175.328 0.070 0.000 1.023 111 H CA -0.502 55.614 56.048 0.114 0.000 1.218 111 H CB 1.958 31.846 29.762 0.210 0.000 1.403 111 H HN 0.418 nan 8.280 nan 0.000 0.477 112 V N 6.443 126.418 119.914 0.101 0.000 2.406 112 V HA 0.250 4.371 4.120 0.001 0.000 0.272 112 V C 0.503 176.607 176.094 0.016 0.000 1.043 112 V CA -0.358 61.972 62.300 0.050 0.000 0.915 112 V CB 0.792 32.628 31.823 0.021 0.000 0.988 112 V HN 0.560 nan 8.190 nan 0.000 0.466 113 I N 3.719 124.284 120.570 -0.008 0.000 2.418 113 I HA 0.374 4.544 4.170 0.001 0.000 0.287 113 I C -0.644 175.440 176.117 -0.055 0.000 1.008 113 I CA -0.456 60.802 61.300 -0.070 0.000 1.104 113 I CB 2.017 39.934 38.000 -0.137 0.000 1.264 113 I HN 0.492 nan 8.210 nan 0.000 0.438 114 D N 6.126 126.485 120.400 -0.068 0.000 2.347 114 D HA 0.222 4.863 4.640 0.001 0.000 0.235 114 D C 0.643 176.891 176.300 -0.086 0.000 1.149 114 D CA -0.335 53.630 54.000 -0.057 0.000 0.850 114 D CB 1.654 42.422 40.800 -0.054 0.000 1.061 114 D HN 0.365 nan 8.370 nan 0.000 0.487 115 V N 1.568 121.441 119.914 -0.067 0.000 3.621 115 V HA 0.544 4.664 4.120 0.001 0.000 0.285 115 V C 1.032 177.021 176.094 -0.174 0.000 1.346 115 V CA 0.373 62.607 62.300 -0.111 0.000 1.104 115 V CB 0.296 32.094 31.823 -0.042 0.000 0.913 115 V HN 0.635 nan 8.190 nan 0.000 0.432 116 G N 0.672 109.439 108.800 -0.055 0.000 4.445 116 G HA2 0.212 4.173 3.960 0.001 0.000 0.228 116 G HA3 0.212 4.173 3.960 0.001 0.000 0.228 116 G C -0.442 174.499 174.900 0.068 0.000 2.381 116 G CA -0.602 44.511 45.100 0.021 0.000 0.984 116 G HN 0.305 nan 8.290 nan 0.000 0.427 117 I N 1.014 121.586 120.570 0.003 0.000 2.588 117 I HA 0.143 4.313 4.170 0.001 0.000 0.283 117 I C 0.217 176.325 176.117 -0.015 0.000 1.119 117 I CA -0.151 61.144 61.300 -0.007 0.000 1.419 117 I CB 1.100 39.090 38.000 -0.018 0.000 1.394 117 I HN 0.074 nan 8.210 nan 0.000 0.562 118 D N 6.565 126.949 120.400 -0.027 0.000 2.619 118 D HA 0.542 5.183 4.640 0.001 0.000 0.224 118 D C -0.479 175.793 176.300 -0.047 0.000 1.133 118 D CA 0.159 54.139 54.000 -0.033 0.000 1.017 118 D CB 0.013 40.785 40.800 -0.046 0.000 1.077 118 D HN 0.631 nan 8.370 nan 0.000 0.503 119 A N 2.193 124.990 122.820 -0.037 0.000 2.540 119 A HA 0.421 4.742 4.320 0.001 0.000 0.291 119 A C -0.467 177.098 177.584 -0.032 0.000 1.083 119 A CA -0.853 51.161 52.037 -0.038 0.000 0.650 119 A CB 0.634 19.610 19.000 -0.041 0.000 1.292 119 A HN 0.259 nan 8.150 nan 0.000 0.435 120 E N 0.874 121.056 120.200 -0.029 0.000 2.408 120 E HA 0.331 4.681 4.350 0.001 0.000 0.259 120 E C -2.126 174.458 176.600 -0.027 0.000 1.110 120 E CA -1.183 55.201 56.400 -0.026 0.000 0.929 120 E CB 0.162 29.849 29.700 -0.023 0.000 0.971 120 E HN 0.361 nan 8.360 nan 0.000 0.438 121 P HA 0.018 nan 4.420 nan 0.000 0.267 121 P C -0.743 176.543 177.300 -0.023 0.000 1.200 121 P CA 0.535 63.618 63.100 -0.028 0.000 0.772 121 P CB 0.352 32.034 31.700 -0.029 0.000 0.855 122 I N 4.561 125.117 120.570 -0.023 0.000 2.330 122 I HA 0.278 4.449 4.170 0.001 0.000 0.289 122 I C -2.027 174.080 176.117 -0.016 0.000 1.001 122 I CA -2.491 58.798 61.300 -0.018 0.000 1.193 122 I CB 1.135 39.125 38.000 -0.017 0.000 1.345 122 I HN 0.165 nan 8.210 nan 0.000 0.461 123 P HA 0.167 nan 4.420 nan 0.000 0.268 123 P C 0.912 178.206 177.300 -0.010 0.000 1.205 123 P CA 0.376 63.469 63.100 -0.011 0.000 0.771 123 P CB 0.848 32.543 31.700 -0.009 0.000 0.858 124 G N 0.908 109.704 108.800 -0.007 0.000 2.258 124 G HA2 -0.206 3.755 3.960 0.001 0.000 0.233 124 G HA3 -0.206 3.755 3.960 0.001 0.000 0.233 124 G C -0.030 174.866 174.900 -0.006 0.000 1.006 124 G CA -0.061 45.036 45.100 -0.007 0.000 0.620 124 G HN 0.565 nan 8.290 nan 0.000 0.511 125 V N 2.151 122.059 119.914 -0.010 0.000 2.509 125 V HA 0.508 4.629 4.120 0.001 0.000 0.284 125 V C 1.203 177.285 176.094 -0.020 0.000 1.047 125 V CA -0.612 61.680 62.300 -0.014 0.000 0.952 125 V CB 1.769 33.581 31.823 -0.018 0.000 0.988 125 V HN 0.361 nan 8.190 nan 0.000 0.469 126 V N 4.388 124.286 119.914 -0.027 0.000 2.540 126 V HA 0.051 4.171 4.120 0.001 0.000 0.297 126 V C 0.590 176.632 176.094 -0.087 0.000 1.024 126 V CA -0.072 62.193 62.300 -0.059 0.000 1.105 126 V CB 0.414 32.159 31.823 -0.130 0.000 0.938 126 V HN 0.886 nan 8.190 nan 0.000 0.482 127 N N 5.730 124.384 118.700 -0.075 0.000 2.420 127 N HA 0.409 5.149 4.740 0.001 0.000 0.249 127 N C -0.209 175.238 175.510 -0.106 0.000 1.033 127 N CA -0.151 52.850 53.050 -0.081 0.000 0.944 127 N CB 0.871 39.323 38.487 -0.058 0.000 1.113 127 N HN 0.697 nan 8.380 nan 0.000 0.502 128 M N 2.708 122.231 119.600 -0.129 0.000 3.017 128 M HA 0.134 4.615 4.480 0.001 0.000 0.423 128 M C -0.108 176.089 176.300 -0.172 0.000 1.395 128 M CA -0.506 54.708 55.300 -0.144 0.000 0.816 128 M CB 0.583 33.082 32.600 -0.167 0.000 1.440 128 M HN 0.358 nan 8.290 nan 0.000 0.506 129 R N -0.143 120.259 120.500 -0.163 0.000 2.484 129 R HA 0.196 4.537 4.340 0.001 0.000 0.293 129 R C 0.253 176.373 176.300 -0.299 0.000 1.023 129 R CA -0.160 55.811 56.100 -0.214 0.000 1.037 129 R CB 0.569 30.777 30.300 -0.152 0.000 0.951 129 R HN 0.056 nan 8.270 nan 0.000 0.418 130 V N 2.606 122.195 119.914 -0.541 0.000 2.379 130 V HA 0.143 4.263 4.120 0.001 0.000 0.243 130 V C 1.049 176.866 176.094 -0.462 0.000 1.035 130 V CA 1.793 63.707 62.300 -0.643 0.000 1.035 130 V CB -0.471 30.635 31.823 -1.195 0.000 0.673 130 V HN 0.998 nan 8.190 nan 0.000 0.457 131 A N -1.205 121.330 122.820 -0.474 0.000 2.581 131 A HA 0.600 4.921 4.320 0.001 0.000 0.290 131 A C -0.553 177.037 177.584 0.011 0.000 1.119 131 A CA -0.715 51.259 52.037 -0.104 0.000 0.670 131 A CB 0.912 19.969 19.000 0.094 0.000 1.280 131 A HN 0.069 nan 8.150 nan 0.000 0.425 132 R N 0.883 121.409 120.500 0.044 0.000 3.268 132 R HA 0.421 4.761 4.340 0.001 0.000 0.217 132 R C 0.499 176.849 176.300 0.082 0.000 1.568 132 R CA 1.153 57.276 56.100 0.039 0.000 1.322 132 R CB -0.474 29.831 30.300 0.008 0.000 1.280 132 R HN 1.838 nan 8.270 nan 0.000 0.667 133 G N 1.133 110.023 108.800 0.149 0.000 2.716 133 G HA2 -0.252 3.709 3.960 0.001 0.000 0.686 133 G HA3 -0.252 3.709 3.960 0.001 0.000 0.686 133 G C 0.186 175.151 174.900 0.107 0.000 1.337 133 G CA -0.542 44.612 45.100 0.090 0.000 0.829 133 G HN 0.725 nan 8.290 nan 0.000 0.599 134 C N 1.215 120.337 119.300 -0.297 0.000 2.396 134 C HA 0.962 5.423 4.460 0.001 0.000 0.359 134 C C 1.583 176.454 174.990 -0.198 0.000 1.307 134 C CA 0.114 58.797 59.018 -0.558 0.000 2.392 134 C CB 0.730 27.787 27.740 -1.139 0.000 2.245 134 C HN 2.254 nan 8.230 nan 0.000 0.615 135 G N 0.943 109.653 108.800 -0.149 0.000 2.544 135 G HA2 0.270 4.231 3.960 0.001 0.000 0.242 135 G HA3 0.270 4.231 3.960 0.001 0.000 0.242 135 G C -0.023 174.854 174.900 -0.039 0.000 1.247 135 G CA -0.239 44.829 45.100 -0.054 0.000 0.840 135 G HN 1.015 nan 8.290 nan 0.000 0.578 136 N N 1.132 119.831 118.700 -0.001 0.000 2.406 136 N HA -0.018 4.723 4.740 0.001 0.000 0.265 136 N C 1.810 177.321 175.510 0.001 0.000 1.203 136 N CA -0.529 52.531 53.050 0.018 0.000 0.945 136 N CB 0.253 38.759 38.487 0.031 0.000 1.165 136 N HN 0.481 nan 8.380 nan 0.000 0.485 137 I N 1.286 121.855 120.570 -0.002 0.000 2.700 137 I HA -0.117 4.054 4.170 0.001 0.000 0.261 137 I C 1.631 177.740 176.117 -0.014 0.000 1.219 137 I CA 0.962 62.254 61.300 -0.014 0.000 1.463 137 I CB -0.308 37.681 38.000 -0.018 0.000 1.092 137 I HN 0.375 nan 8.210 nan 0.000 0.452 138 A N 1.688 124.504 122.820 -0.008 0.000 2.019 138 A HA -0.064 4.256 4.320 0.001 0.000 0.219 138 A C 2.214 179.792 177.584 -0.011 0.000 1.164 138 A CA 2.112 54.142 52.037 -0.012 0.000 0.644 138 A CB -0.643 18.351 19.000 -0.010 0.000 0.805 138 A HN 0.624 nan 8.150 nan 0.000 0.449 139 V N -5.485 114.425 119.914 -0.006 0.000 3.432 139 V HA 0.661 4.781 4.120 0.001 0.000 0.298 139 V C 0.531 176.622 176.094 -0.006 0.000 1.464 139 V CA 0.493 62.790 62.300 -0.006 0.000 1.046 139 V CB -0.317 31.505 31.823 -0.001 0.000 0.887 139 V HN 0.967 nan 8.190 nan 0.000 0.441 140 G N 0.334 109.129 108.800 -0.010 0.000 2.340 140 G HA2 0.518 4.478 3.960 0.001 0.000 0.299 140 G HA3 0.518 4.478 3.960 0.001 0.000 0.299 140 G C -3.606 171.283 174.900 -0.017 0.000 1.291 140 G CA -0.450 44.644 45.100 -0.011 0.000 0.841 140 G HN 0.066 nan 8.290 nan 0.000 0.500 141 P HA 0.412 nan 4.420 nan 0.000 0.276 141 P C 0.757 178.036 177.300 -0.035 0.000 1.244 141 P CA 0.536 63.622 63.100 -0.023 0.000 0.801 141 P CB 1.589 33.282 31.700 -0.013 0.000 1.006 142 A N 2.902 125.688 122.820 -0.057 0.000 1.930 142 A HA 0.048 4.369 4.320 0.001 0.000 0.217 142 A C 1.226 178.738 177.584 -0.120 0.000 1.175 142 A CA 1.743 53.709 52.037 -0.118 0.000 0.627 142 A CB -0.733 18.178 19.000 -0.148 0.000 0.815 142 A HN 0.751 nan 8.150 nan 0.000 0.443 143 M N -3.423 116.157 119.600 -0.033 0.000 3.472 143 M HA 0.448 4.928 4.480 0.001 0.000 0.293 143 M C -0.571 175.759 176.300 0.051 0.000 1.316 143 M CA -0.310 55.021 55.300 0.052 0.000 0.857 143 M CB 1.285 33.982 32.600 0.161 0.000 1.708 143 M HN 0.168 nan 8.290 nan 0.000 0.505 144 S N 0.042 115.784 115.700 0.071 0.000 2.632 144 S HA 0.428 4.898 4.470 0.001 0.000 0.271 144 S C 0.694 175.323 174.600 0.048 0.000 1.260 144 S CA -0.474 57.755 58.200 0.047 0.000 1.010 144 S CB 1.960 65.184 63.200 0.041 0.000 0.965 144 S HN 0.914 nan 8.310 nan 0.000 0.534 145 R N -0.013 120.507 120.500 0.033 0.000 2.091 145 R HA -0.084 4.257 4.340 0.001 0.000 0.238 145 R C 1.599 177.918 176.300 0.031 0.000 1.136 145 R CA 1.239 57.357 56.100 0.031 0.000 0.959 145 R CB -0.565 29.748 30.300 0.022 0.000 0.856 145 R HN 0.676 nan 8.270 nan 0.000 0.437 146 L N 1.195 122.434 121.223 0.026 0.000 2.012 146 L HA -0.199 4.142 4.340 0.001 0.000 0.210 146 L C 2.386 179.270 176.870 0.022 0.000 1.073 146 L CA 1.745 56.597 54.840 0.019 0.000 0.748 146 L CB -1.172 40.895 42.059 0.013 0.000 0.891 146 L HN 0.259 nan 8.230 nan 0.000 0.431 147 Q N -1.326 118.496 119.800 0.036 0.000 2.135 147 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 147 Q C 2.268 178.300 176.000 0.054 0.000 0.981 147 Q CA 1.804 57.632 55.803 0.042 0.000 0.856 147 Q CB -0.163 28.630 28.738 0.091 0.000 0.902 147 Q HN 0.577 nan 8.270 nan 0.000 0.425 148 A N 0.873 123.736 122.820 0.072 0.000 1.873 148 A HA -0.227 4.094 4.320 0.001 0.000 0.215 148 A C 1.795 179.404 177.584 0.042 0.000 1.186 148 A CA 1.512 53.593 52.037 0.074 0.000 0.616 148 A CB -0.422 18.619 19.000 0.070 0.000 0.823 148 A HN 0.342 nan 8.150 nan 0.000 0.442 149 E N -0.214 120.004 120.200 0.029 0.000 2.058 149 E HA -0.139 4.212 4.350 0.001 0.000 0.194 149 E C 2.337 178.940 176.600 0.006 0.000 0.997 149 E CA 1.054 57.464 56.400 0.016 0.000 0.801 149 E CB -0.312 29.396 29.700 0.013 0.000 0.746 149 E HN 0.607 nan 8.360 nan 0.000 0.450 150 A N 1.117 123.938 122.820 0.001 0.000 1.908 150 A HA -0.187 4.133 4.320 0.001 0.000 0.218 150 A C 2.173 179.745 177.584 -0.021 0.000 1.181 150 A CA 1.174 53.204 52.037 -0.013 0.000 0.627 150 A CB -0.574 18.414 19.000 -0.020 0.000 0.818 150 A HN 0.228 nan 8.150 nan 0.000 0.445 151 L N -0.271 120.941 121.223 -0.019 0.000 2.046 151 L HA -0.096 4.244 4.340 0.001 0.000 0.208 151 L C 2.318 179.178 176.870 -0.016 0.000 1.077 151 L CA 1.516 56.338 54.840 -0.029 0.000 0.747 151 L CB -0.463 41.583 42.059 -0.021 0.000 0.896 151 L HN 0.419 nan 8.230 nan 0.000 0.432 152 L N -1.562 119.661 121.223 -0.001 0.000 1.990 152 L HA -0.280 4.060 4.340 0.001 0.000 0.213 152 L C 2.496 179.358 176.870 -0.014 0.000 1.072 152 L CA 1.078 55.915 54.840 -0.004 0.000 0.755 152 L CB -0.666 41.395 42.059 0.003 0.000 0.889 152 L HN 0.301 nan 8.230 nan 0.000 0.432 153 L N -0.055 121.161 121.223 -0.012 0.000 1.989 153 L HA -0.261 4.079 4.340 0.001 0.000 0.211 153 L C 2.530 179.393 176.870 -0.012 0.000 1.071 153 L CA 1.797 56.629 54.840 -0.014 0.000 0.749 153 L CB -0.983 41.069 42.059 -0.012 0.000 0.890 153 L HN 0.300 nan 8.230 nan 0.000 0.431 154 E N -1.034 119.158 120.200 -0.013 0.000 2.051 154 E HA -0.180 4.170 4.350 0.001 0.000 0.192 154 E C 2.178 178.785 176.600 0.011 0.000 0.991 154 E CA 1.444 57.840 56.400 -0.006 0.000 0.799 154 E CB 0.090 29.773 29.700 -0.027 0.000 0.748 154 E HN 0.262 nan 8.360 nan 0.000 0.449 155 V N 0.155 120.063 119.914 -0.010 0.000 2.358 155 V HA -0.232 3.889 4.120 0.001 0.000 0.246 155 V C 2.387 178.493 176.094 0.020 0.000 1.047 155 V CA 1.742 64.041 62.300 -0.001 0.000 1.035 155 V CB -0.537 31.269 31.823 -0.028 0.000 0.658 155 V HN 0.246 nan 8.190 nan 0.000 0.452 156 S N -0.409 115.279 115.700 -0.020 0.000 2.365 156 S HA -0.303 4.167 4.470 0.001 0.000 0.225 156 S C 2.458 177.027 174.600 -0.051 0.000 1.039 156 S CA 2.405 60.571 58.200 -0.055 0.000 1.033 156 S CB -0.391 62.779 63.200 -0.051 0.000 0.887 156 S HN 0.710 nan 8.310 nan 0.000 0.447 157 R N 0.117 120.610 120.500 -0.012 0.000 2.073 157 R HA -0.073 4.268 4.340 0.001 0.000 0.234 157 R C 1.996 178.298 176.300 0.003 0.000 1.134 157 R CA 2.092 58.187 56.100 -0.009 0.000 0.952 157 R CB -1.911 28.393 30.300 0.008 0.000 0.850 157 R HN 0.684 nan 8.270 nan 0.000 0.433 158 Y N 2.075 122.331 120.300 -0.073 0.000 2.151 158 Y HA -0.249 4.301 4.550 0.001 0.000 0.284 158 Y C 2.567 178.409 175.900 -0.096 0.000 1.166 158 Y CA 2.614 60.673 58.100 -0.068 0.000 1.163 158 Y CB -0.314 38.111 38.460 -0.058 0.000 0.974 158 Y HN 0.337 nan 8.280 nan 0.000 0.511 159 T N -0.850 113.672 114.554 -0.054 0.000 2.708 159 T HA -0.242 4.108 4.350 0.001 0.000 0.266 159 T C 2.055 176.599 174.700 -0.261 0.000 1.037 159 T CA 1.588 63.536 62.100 -0.254 0.000 1.146 159 T CB -1.048 67.595 68.868 -0.375 0.000 0.865 159 T HN 0.483 nan 8.240 nan 0.000 0.435 160 C N 1.797 120.987 119.300 -0.183 0.000 2.425 160 C HA -0.034 4.426 4.460 0.001 0.000 0.277 160 C C 3.149 178.096 174.990 -0.072 0.000 1.280 160 C CA 0.819 59.773 59.018 -0.105 0.000 1.744 160 C CB -1.459 26.227 27.740 -0.091 0.000 1.989 160 C HN 0.812 nan 8.230 nan 0.000 0.491 161 D N 0.115 120.442 120.400 -0.122 0.000 2.123 161 D HA -0.147 4.494 4.640 0.001 0.000 0.196 161 D C 1.837 178.057 176.300 -0.134 0.000 0.992 161 D CA 1.566 55.486 54.000 -0.133 0.000 0.833 161 D CB -0.582 40.110 40.800 -0.180 0.000 0.954 161 D HN 0.544 nan 8.370 nan 0.000 0.455 162 L N -0.005 121.109 121.223 -0.182 0.000 2.079 162 L HA -0.080 4.260 4.340 0.001 0.000 0.210 162 L C 3.369 180.241 176.870 0.002 0.000 1.081 162 L CA 1.150 55.923 54.840 -0.111 0.000 0.752 162 L CB -0.423 41.594 42.059 -0.069 0.000 0.896 162 L HN 0.384 nan 8.230 nan 0.000 0.433 163 A N -0.736 122.141 122.820 0.094 0.000 1.948 163 A HA -0.278 4.042 4.320 0.001 0.000 0.220 163 A C 2.251 179.841 177.584 0.010 0.000 1.177 163 A CA 1.641 53.733 52.037 0.091 0.000 0.636 163 A CB -0.492 18.582 19.000 0.124 0.000 0.815 163 A HN 0.473 nan 8.150 nan 0.000 0.449 164 Q N -1.457 118.336 119.800 -0.011 0.000 2.291 164 Q HA -0.156 4.184 4.340 0.001 0.000 0.205 164 Q C 2.038 178.023 176.000 -0.025 0.000 0.970 164 Q CA 1.419 57.209 55.803 -0.021 0.000 0.876 164 Q CB -0.150 28.569 28.738 -0.030 0.000 0.935 164 Q HN 0.716 nan 8.270 nan 0.000 0.455 165 R N -0.221 120.261 120.500 -0.031 0.000 2.480 165 R HA 0.259 4.599 4.340 0.001 0.000 0.277 165 R C 1.180 177.462 176.300 -0.031 0.000 1.008 165 R CA 0.874 56.957 56.100 -0.028 0.000 1.090 165 R CB -0.497 29.785 30.300 -0.029 0.000 1.234 165 R HN 0.435 nan 8.270 nan 0.000 0.549 166 G N -1.147 107.631 108.800 -0.037 0.000 2.194 166 G HA2 -0.209 3.752 3.960 0.001 0.000 0.236 166 G HA3 -0.209 3.752 3.960 0.001 0.000 0.236 166 G C 0.331 175.181 174.900 -0.083 0.000 0.987 166 G CA 0.081 45.152 45.100 -0.048 0.000 0.635 166 G HN 0.676 nan 8.290 nan 0.000 0.520 167 V N 2.006 121.852 119.914 -0.113 0.000 2.572 167 V HA 0.474 4.594 4.120 0.001 0.000 0.291 167 V C 1.640 177.555 176.094 -0.298 0.000 1.039 167 V CA 1.424 63.578 62.300 -0.243 0.000 1.055 167 V CB 1.294 32.912 31.823 -0.342 0.000 0.969 167 V HN 0.794 nan 8.190 nan 0.000 0.482 168 T N 1.892 116.256 114.554 -0.317 0.000 2.975 168 T HA 0.327 4.678 4.350 0.001 0.000 0.261 168 T C -0.199 174.333 174.700 -0.281 0.000 0.984 168 T CA -0.067 61.897 62.100 -0.227 0.000 0.911 168 T CB 0.259 69.063 68.868 -0.107 0.000 1.127 168 T HN 0.303 nan 8.240 nan 0.000 0.514 169 L N 1.245 122.198 121.223 -0.450 0.000 2.439 169 L HA 0.741 5.082 4.340 0.001 0.000 0.270 169 L C -1.931 174.671 176.870 -0.447 0.000 0.972 169 L CA -1.237 53.423 54.840 -0.299 0.000 0.836 169 L CB 1.375 43.365 42.059 -0.116 0.000 1.255 169 L HN 0.102 nan 8.230 nan 0.000 0.404 170 F N 2.514 122.486 119.950 0.036 0.000 2.483 170 F HA 0.863 5.391 4.527 0.001 0.000 0.329 170 F C 1.020 176.854 175.800 0.058 0.000 1.064 170 F CA -0.345 57.677 58.000 0.038 0.000 0.986 170 F CB 2.195 41.209 39.000 0.024 0.000 1.218 170 F HN 0.582 nan 8.300 nan 0.000 0.484 171 G N 0.560 109.519 108.800 0.265 0.000 2.617 171 G HA2 0.565 4.526 3.960 0.001 0.000 0.306 171 G HA3 0.565 4.526 3.960 0.001 0.000 0.306 171 G C -2.184 172.824 174.900 0.182 0.000 1.360 171 G CA -0.764 44.448 45.100 0.187 0.000 0.983 171 G HN 0.599 nan 8.290 nan 0.000 0.496 172 V N 1.202 121.202 119.914 0.142 0.000 2.555 172 V HA 0.982 5.103 4.120 0.001 0.000 0.302 172 V C 0.365 176.514 176.094 0.092 0.000 1.038 172 V CA 0.463 62.829 62.300 0.110 0.000 0.887 172 V CB 1.708 33.581 31.823 0.083 0.000 0.991 172 V HN 1.288 nan 8.190 nan 0.000 0.434 173 G N 4.539 113.388 108.800 0.081 0.000 2.682 173 G HA2 0.784 4.745 3.960 0.001 0.000 0.290 173 G HA3 0.784 4.745 3.960 0.001 0.000 0.290 173 G C -1.632 173.304 174.900 0.061 0.000 1.425 173 G CA -0.376 44.766 45.100 0.069 0.000 0.807 173 G HN 0.914 nan 8.290 nan 0.000 0.482 174 E N -1.589 118.646 120.200 0.058 0.000 2.458 174 E HA 0.794 5.145 4.350 0.001 0.000 0.278 174 E C -1.662 174.978 176.600 0.067 0.000 1.004 174 E CA -1.107 55.331 56.400 0.064 0.000 0.823 174 E CB 2.258 31.998 29.700 0.067 0.000 1.396 174 E HN 0.942 nan 8.360 nan 0.000 0.463 175 L N -0.055 121.216 121.223 0.079 0.000 2.661 175 L HA 0.790 5.130 4.340 0.001 0.000 0.263 175 L C -1.308 175.628 176.870 0.110 0.000 0.956 175 L CA 0.479 55.367 54.840 0.080 0.000 0.918 175 L CB 1.855 43.949 42.059 0.059 0.000 1.280 175 L HN 0.918 nan 8.230 nan 0.000 0.416 176 G N 5.489 114.372 108.800 0.138 0.000 2.269 176 G HA2 0.411 4.372 3.960 0.001 0.000 0.297 176 G HA3 0.411 4.372 3.960 0.001 0.000 0.297 176 G C -1.045 173.975 174.900 0.200 0.000 1.340 176 G CA -0.826 44.405 45.100 0.218 0.000 1.240 176 G HN 0.251 nan 8.290 nan 0.000 0.596 177 M N 1.738 121.457 119.600 0.198 0.000 2.260 177 M HA 0.371 4.852 4.480 0.001 0.000 0.348 177 M C 1.358 177.845 176.300 0.312 0.000 1.342 177 M CA 1.046 56.492 55.300 0.243 0.000 1.040 177 M CB 0.148 32.897 32.600 0.248 0.000 1.810 177 M HN 1.896 nan 8.290 nan 0.000 0.453 178 A N 3.270 126.207 122.820 0.195 0.000 3.384 178 A HA -0.236 4.084 4.320 0.001 0.000 0.260 178 A C 1.176 178.652 177.584 -0.181 0.000 1.168 178 A CA 1.112 53.184 52.037 0.057 0.000 1.253 178 A CB -2.363 16.759 19.000 0.203 0.000 1.122 178 A HN 0.908 nan 8.150 nan 0.000 0.934 179 N N 0.994 119.535 118.700 -0.264 0.000 2.453 179 N HA -0.099 4.642 4.740 0.001 0.000 0.183 179 N C 1.240 176.654 175.510 -0.159 0.000 1.041 179 N CA 2.337 55.135 53.050 -0.419 0.000 0.900 179 N CB -1.511 36.788 38.487 -0.314 0.000 0.961 179 N HN 1.141 nan 8.380 nan 0.000 0.443 180 T N -4.694 109.831 114.554 -0.047 0.000 3.072 180 T HA 0.008 4.359 4.350 0.001 0.000 0.266 180 T C 1.529 176.262 174.700 0.055 0.000 1.127 180 T CA 1.148 63.287 62.100 0.065 0.000 1.107 180 T CB -0.714 68.198 68.868 0.073 0.000 0.910 180 T HN 0.125 nan 8.240 nan 0.000 0.513 181 T N 2.852 117.385 114.554 -0.034 0.000 2.698 181 T HA 0.041 4.392 4.350 0.001 0.000 0.260 181 T C -0.519 174.168 174.700 -0.021 0.000 1.044 181 T CA 1.112 63.194 62.100 -0.030 0.000 1.149 181 T CB -1.137 67.695 68.868 -0.061 0.000 0.864 181 T HN 0.388 nan 8.240 nan 0.000 0.419 182 P HA 0.023 nan 4.420 nan 0.000 0.218 182 P C 1.412 178.699 177.300 -0.022 0.000 1.149 182 P CA 1.174 64.250 63.100 -0.040 0.000 0.817 182 P CB -0.242 31.432 31.700 -0.042 0.000 0.785 183 A N 0.749 123.559 122.820 -0.016 0.000 1.883 183 A HA -0.132 4.189 4.320 0.001 0.000 0.217 183 A C 2.475 180.079 177.584 0.032 0.000 1.186 183 A CA 2.471 54.479 52.037 -0.047 0.000 0.624 183 A CB -1.606 17.358 19.000 -0.059 0.000 0.822 183 A HN 0.220 nan 8.150 nan 0.000 0.444 184 A N -0.274 122.673 122.820 0.212 0.000 1.902 184 A HA 0.158 4.478 4.320 0.001 0.000 0.217 184 A C 2.512 180.151 177.584 0.092 0.000 1.181 184 A CA 2.146 54.333 52.037 0.249 0.000 0.623 184 A CB -1.037 18.076 19.000 0.189 0.000 0.818 184 A HN 1.095 nan 8.150 nan 0.000 0.443 185 A N -0.193 122.644 122.820 0.027 0.000 1.883 185 A HA -0.179 4.142 4.320 0.001 0.000 0.217 185 A C 2.284 179.827 177.584 -0.067 0.000 1.186 185 A CA 1.950 53.971 52.037 -0.025 0.000 0.624 185 A CB -0.609 18.365 19.000 -0.042 0.000 0.822 185 A HN 0.542 nan 8.150 nan 0.000 0.444 186 M N -0.646 118.913 119.600 -0.068 0.000 2.080 186 M HA -0.157 4.323 4.480 0.001 0.000 0.260 186 M C 2.184 178.465 176.300 -0.032 0.000 1.068 186 M CA 1.656 56.888 55.300 -0.114 0.000 1.109 186 M CB -0.842 31.767 32.600 0.016 0.000 1.342 186 M HN 0.262 nan 8.290 nan 0.000 0.405 187 V N 0.034 119.971 119.914 0.039 0.000 2.255 187 V HA -0.288 3.832 4.120 0.001 0.000 0.247 187 V C 2.619 178.733 176.094 0.034 0.000 1.051 187 V CA 2.291 64.638 62.300 0.078 0.000 1.018 187 V CB -0.970 30.919 31.823 0.109 0.000 0.641 187 V HN 0.566 nan 8.190 nan 0.000 0.445 188 S N -0.357 115.351 115.700 0.013 0.000 2.359 188 S HA -0.213 4.258 4.470 0.001 0.000 0.223 188 S C 1.994 176.558 174.600 -0.059 0.000 1.039 188 S CA 2.230 60.418 58.200 -0.019 0.000 1.042 188 S CB -0.357 62.833 63.200 -0.016 0.000 0.915 188 S HN 0.308 nan 8.310 nan 0.000 0.439 189 V N 0.997 120.837 119.914 -0.123 0.000 2.233 189 V HA -0.133 3.987 4.120 0.001 0.000 0.247 189 V C 2.269 178.264 176.094 -0.165 0.000 1.050 189 V CA 2.248 64.425 62.300 -0.205 0.000 1.010 189 V CB -1.019 30.584 31.823 -0.366 0.000 0.637 189 V HN 0.509 nan 8.190 nan 0.000 0.444 190 F N 1.105 121.023 119.950 -0.053 0.000 2.171 190 F HA -0.134 4.394 4.527 0.001 0.000 0.300 190 F C 2.634 178.378 175.800 -0.094 0.000 1.090 190 F CA 1.759 59.725 58.000 -0.056 0.000 1.293 190 F CB -1.168 37.800 39.000 -0.054 0.000 1.013 190 F HN 0.353 nan 8.300 nan 0.000 0.486 191 T N -3.546 111.008 114.554 -0.001 0.000 3.060 191 T HA 0.352 4.703 4.350 0.001 0.000 0.249 191 T C 1.676 176.299 174.700 -0.129 0.000 1.079 191 T CA 0.481 62.415 62.100 -0.277 0.000 1.013 191 T CB -0.143 68.330 68.868 -0.659 0.000 0.975 191 T HN 0.433 nan 8.240 nan 0.000 0.518 192 G N 1.029 109.801 108.800 -0.046 0.000 2.198 192 G HA2 -0.242 3.718 3.960 0.001 0.000 0.260 192 G HA3 -0.242 3.718 3.960 0.001 0.000 0.260 192 G C 0.087 174.975 174.900 -0.020 0.000 1.025 192 G CA 0.268 45.357 45.100 -0.018 0.000 0.769 192 G HN 0.704 nan 8.290 nan 0.000 0.507 193 S N -0.603 115.074 115.700 -0.039 0.000 2.616 193 S HA 0.480 4.951 4.470 0.001 0.000 0.277 193 S C 0.184 174.780 174.600 -0.007 0.000 1.234 193 S CA -0.292 57.898 58.200 -0.017 0.000 1.028 193 S CB 1.488 64.677 63.200 -0.018 0.000 0.988 193 S HN 0.491 nan 8.310 nan 0.000 0.522 194 D N 0.828 121.228 120.400 0.001 0.000 2.341 194 D HA 0.448 5.089 4.640 0.001 0.000 0.245 194 D C 1.070 177.371 176.300 0.001 0.000 1.106 194 D CA 0.106 54.105 54.000 -0.002 0.000 0.905 194 D CB 0.863 41.663 40.800 -0.000 0.000 1.202 194 D HN 0.448 nan 8.370 nan 0.000 0.426 195 A N 3.418 126.236 122.820 -0.003 0.000 1.903 195 A HA -0.256 4.065 4.320 0.001 0.000 0.219 195 A C 2.227 179.810 177.584 -0.003 0.000 1.191 195 A CA 2.833 54.869 52.037 -0.001 0.000 0.638 195 A CB -1.445 17.549 19.000 -0.009 0.000 0.823 195 A HN 0.683 nan 8.150 nan 0.000 0.451 196 K N -1.333 119.063 120.400 -0.007 0.000 2.152 196 K HA -0.073 4.247 4.320 0.001 0.000 0.206 196 K C 2.026 178.621 176.600 -0.010 0.000 1.048 196 K CA 2.392 58.672 56.287 -0.011 0.000 0.933 196 K CB -1.674 30.820 32.500 -0.010 0.000 0.721 196 K HN 0.912 nan 8.250 nan 0.000 0.447 197 E N 0.235 120.435 120.200 0.000 0.000 2.347 197 E HA 0.117 4.468 4.350 0.001 0.000 0.196 197 E C 1.946 178.550 176.600 0.008 0.000 1.008 197 E CA 1.497 57.901 56.400 0.007 0.000 0.852 197 E CB -0.428 29.282 29.700 0.017 0.000 0.783 197 E HN 1.007 nan 8.360 nan 0.000 0.505 198 V N -3.667 116.255 119.914 0.012 0.000 3.432 198 V HA 0.417 4.538 4.120 0.001 0.000 0.298 198 V C 0.822 176.894 176.094 -0.037 0.000 1.464 198 V CA -0.251 62.064 62.300 0.026 0.000 1.046 198 V CB 0.518 32.420 31.823 0.132 0.000 0.887 198 V HN 0.137 nan 8.190 nan 0.000 0.441 199 V N 2.734 122.625 119.914 -0.040 0.000 2.432 199 V HA 0.757 4.878 4.120 0.001 0.000 0.271 199 V C 1.076 177.105 176.094 -0.109 0.000 1.046 199 V CA 0.839 63.102 62.300 -0.061 0.000 0.945 199 V CB 0.480 32.282 31.823 -0.034 0.000 0.992 199 V HN 0.553 nan 8.190 nan 0.000 0.471 200 G N 2.685 111.388 108.800 -0.161 0.000 2.820 200 G HA2 0.583 4.544 3.960 0.001 0.000 0.291 200 G HA3 0.583 4.544 3.960 0.001 0.000 0.291 200 G C 0.804 175.641 174.900 -0.105 0.000 1.323 200 G CA 0.006 45.010 45.100 -0.160 0.000 1.055 200 G HN 0.758 nan 8.290 nan 0.000 0.520 201 I N -0.696 119.822 120.570 -0.087 0.000 3.001 201 I HA 0.402 4.572 4.170 0.001 0.000 0.268 201 I C 2.148 178.235 176.117 -0.050 0.000 1.267 201 I CA 1.447 62.712 61.300 -0.060 0.000 1.472 201 I CB -1.607 36.366 38.000 -0.045 0.000 1.089 201 I HN 1.872 nan 8.210 nan 0.000 0.468 202 G N 0.361 109.127 108.800 -0.057 0.000 2.634 202 G HA2 0.031 3.991 3.960 0.001 0.000 0.309 202 G HA3 0.031 3.991 3.960 0.001 0.000 0.309 202 G C 0.889 175.783 174.900 -0.009 0.000 1.265 202 G CA 0.767 45.850 45.100 -0.029 0.000 0.998 202 G HN 2.271 nan 8.290 nan 0.000 0.551 203 A N 0.539 123.362 122.820 0.005 0.000 3.056 203 A HA 0.544 4.864 4.320 0.001 0.000 0.274 203 A C 0.998 178.587 177.584 0.009 0.000 1.661 203 A CA 0.909 52.956 52.037 0.016 0.000 1.363 203 A CB -0.915 18.107 19.000 0.036 0.000 1.139 203 A HN 1.561 nan 8.150 nan 0.000 0.598 204 N N -0.740 117.959 118.700 -0.001 0.000 2.758 204 N HA -0.151 4.590 4.740 0.001 0.000 0.248 204 N C -0.355 175.146 175.510 -0.014 0.000 1.076 204 N CA 0.784 53.831 53.050 -0.005 0.000 0.696 204 N CB -1.465 37.024 38.487 0.004 0.000 0.979 204 N HN 0.663 nan 8.380 nan 0.000 0.550 205 L N 1.282 122.490 121.223 -0.026 0.000 2.410 205 L HA 0.336 4.677 4.340 0.001 0.000 0.273 205 L C -1.606 175.243 176.870 -0.035 0.000 1.152 205 L CA -0.726 54.091 54.840 -0.038 0.000 0.855 205 L CB 0.307 42.335 42.059 -0.053 0.000 1.129 205 L HN -0.032 nan 8.230 nan 0.000 0.463 206 P HA 0.157 nan 4.420 nan 0.000 0.268 206 P C -2.214 175.066 177.300 -0.033 0.000 1.205 206 P CA -0.830 62.252 63.100 -0.030 0.000 0.771 206 P CB -0.206 31.477 31.700 -0.028 0.000 0.858 207 P HA -0.266 nan 4.420 nan 0.000 0.216 207 P C 1.878 179.161 177.300 -0.029 0.000 1.150 207 P CA 2.380 65.463 63.100 -0.028 0.000 0.843 207 P CB -0.303 31.384 31.700 -0.022 0.000 0.787 208 S N -0.370 115.313 115.700 -0.028 0.000 2.351 208 S HA -0.177 4.294 4.470 0.001 0.000 0.220 208 S C 2.340 176.919 174.600 -0.035 0.000 1.035 208 S CA 2.375 60.558 58.200 -0.029 0.000 1.031 208 S CB -1.569 61.615 63.200 -0.027 0.000 0.928 208 S HN 0.493 nan 8.310 nan 0.000 0.433 209 R N 1.329 121.804 120.500 -0.042 0.000 2.249 209 R HA 0.097 4.438 4.340 0.001 0.000 0.230 209 R C 2.154 178.422 176.300 -0.054 0.000 1.121 209 R CA 1.476 57.544 56.100 -0.053 0.000 0.997 209 R CB -1.576 28.684 30.300 -0.065 0.000 0.867 209 R HN 0.653 nan 8.270 nan 0.000 0.465 210 I N 1.897 122.439 120.570 -0.046 0.000 2.118 210 I HA -0.283 3.888 4.170 0.001 0.000 0.241 210 I C 1.621 177.712 176.117 -0.043 0.000 1.070 210 I CA 1.820 63.093 61.300 -0.046 0.000 1.327 210 I CB -1.192 36.783 38.000 -0.041 0.000 1.034 210 I HN 0.298 nan 8.210 nan 0.000 0.405 211 D N 0.693 121.071 120.400 -0.037 0.000 2.133 211 D HA -0.249 4.392 4.640 0.001 0.000 0.192 211 D C 1.948 178.226 176.300 -0.036 0.000 1.001 211 D CA 1.723 55.703 54.000 -0.033 0.000 0.844 211 D CB -0.537 40.246 40.800 -0.028 0.000 0.944 211 D HN 0.394 nan 8.370 nan 0.000 0.447 212 N N 0.684 119.359 118.700 -0.043 0.000 2.166 212 N HA -0.160 4.580 4.740 0.001 0.000 0.186 212 N C 1.544 177.023 175.510 -0.052 0.000 1.019 212 N CA 1.243 54.264 53.050 -0.048 0.000 0.856 212 N CB 0.021 38.474 38.487 -0.057 0.000 0.993 212 N HN 0.051 nan 8.380 nan 0.000 0.426 213 K N -0.295 120.071 120.400 -0.056 0.000 2.057 213 K HA -0.065 4.256 4.320 0.001 0.000 0.207 213 K C 1.659 178.234 176.600 -0.042 0.000 1.049 213 K CA 1.122 57.376 56.287 -0.056 0.000 0.931 213 K CB -0.066 32.398 32.500 -0.061 0.000 0.714 213 K HN 0.033 nan 8.250 nan 0.000 0.440 214 V N 1.484 121.376 119.914 -0.037 0.000 2.343 214 V HA -0.265 3.856 4.120 0.001 0.000 0.247 214 V C 2.450 178.527 176.094 -0.027 0.000 1.051 214 V CA 2.512 64.795 62.300 -0.028 0.000 1.036 214 V CB -1.041 30.766 31.823 -0.026 0.000 0.654 214 V HN 0.655 nan 8.190 nan 0.000 0.451 215 D N -0.479 119.904 120.400 -0.029 0.000 2.117 215 D HA -0.178 4.463 4.640 0.001 0.000 0.197 215 D C 2.143 178.427 176.300 -0.028 0.000 0.987 215 D CA 1.804 55.788 54.000 -0.027 0.000 0.829 215 D CB -0.527 40.256 40.800 -0.027 0.000 0.961 215 D HN 0.267 nan 8.370 nan 0.000 0.460 216 V N 0.591 120.485 119.914 -0.033 0.000 2.332 216 V HA -0.219 3.901 4.120 0.001 0.000 0.248 216 V C 2.981 179.058 176.094 -0.029 0.000 1.055 216 V CA 1.664 63.945 62.300 -0.033 0.000 1.038 216 V CB -0.298 31.500 31.823 -0.042 0.000 0.651 216 V HN 0.532 nan 8.190 nan 0.000 0.450 217 V N -0.121 119.776 119.914 -0.028 0.000 2.295 217 V HA -0.279 3.841 4.120 0.001 0.000 0.246 217 V C 2.576 178.654 176.094 -0.027 0.000 1.049 217 V CA 2.189 64.475 62.300 -0.025 0.000 1.024 217 V CB -0.826 30.987 31.823 -0.017 0.000 0.648 217 V HN 0.470 nan 8.190 nan 0.000 0.447 218 R N -0.259 120.226 120.500 -0.024 0.000 2.091 218 R HA -0.153 4.187 4.340 0.001 0.000 0.238 218 R C 2.563 178.848 176.300 -0.025 0.000 1.136 218 R CA 1.650 57.736 56.100 -0.024 0.000 0.959 218 R CB -0.386 29.901 30.300 -0.021 0.000 0.856 218 R HN 0.461 nan 8.270 nan 0.000 0.437 219 R N 0.267 120.753 120.500 -0.024 0.000 2.091 219 R HA -0.106 4.234 4.340 0.001 0.000 0.238 219 R C 2.381 178.666 176.300 -0.025 0.000 1.136 219 R CA 1.456 57.542 56.100 -0.023 0.000 0.959 219 R CB -0.415 29.872 30.300 -0.021 0.000 0.856 219 R HN 0.231 nan 8.270 nan 0.000 0.437 220 A N 1.055 123.859 122.820 -0.027 0.000 1.908 220 A HA -0.177 4.144 4.320 0.001 0.000 0.218 220 A C 2.128 179.689 177.584 -0.038 0.000 1.181 220 A CA 1.400 53.419 52.037 -0.031 0.000 0.627 220 A CB -0.505 18.475 19.000 -0.033 0.000 0.818 220 A HN 0.210 nan 8.150 nan 0.000 0.445 221 I N -0.533 120.012 120.570 -0.041 0.000 2.163 221 I HA -0.224 3.947 4.170 0.001 0.000 0.240 221 I C 3.010 179.103 176.117 -0.040 0.000 1.081 221 I CA 0.975 62.246 61.300 -0.049 0.000 1.353 221 I CB -0.445 37.524 38.000 -0.052 0.000 1.054 221 I HN 0.344 nan 8.210 nan 0.000 0.407 222 A N 1.183 123.984 122.820 -0.031 0.000 1.883 222 A HA -0.200 4.121 4.320 0.001 0.000 0.217 222 A C 2.325 179.895 177.584 -0.024 0.000 1.186 222 A CA 1.690 53.712 52.037 -0.026 0.000 0.624 222 A CB -0.930 18.058 19.000 -0.021 0.000 0.822 222 A HN 0.373 nan 8.150 nan 0.000 0.444 223 I N -0.061 120.495 120.570 -0.023 0.000 2.179 223 I HA -0.250 3.920 4.170 0.001 0.000 0.242 223 I C 2.044 178.148 176.117 -0.022 0.000 1.088 223 I CA 1.376 62.664 61.300 -0.020 0.000 1.357 223 I CB -0.325 37.665 38.000 -0.018 0.000 1.051 223 I HN 0.394 nan 8.210 nan 0.000 0.409 224 N N -0.007 118.676 118.700 -0.028 0.000 2.395 224 N HA -0.068 4.673 4.740 0.001 0.000 0.175 224 N C -0.018 175.472 175.510 -0.034 0.000 1.029 224 N CA 0.332 53.364 53.050 -0.030 0.000 0.897 224 N CB 0.165 38.630 38.487 -0.037 0.000 0.991 224 N HN 0.227 nan 8.380 nan 0.000 0.441 225 Q N 0.153 119.930 119.800 -0.038 0.000 2.452 225 Q HA -0.115 4.225 4.340 0.001 0.000 0.318 225 Q C -2.404 173.567 176.000 -0.048 0.000 1.386 225 Q CA 0.475 56.254 55.803 -0.039 0.000 0.872 225 Q CB -1.728 26.993 28.738 -0.027 0.000 1.151 225 Q HN 0.421 nan 8.270 nan 0.000 0.417 226 P HA 0.074 nan 4.420 nan 0.000 0.272 226 P C 0.053 177.303 177.300 -0.083 0.000 1.223 226 P CA -0.156 62.895 63.100 -0.083 0.000 0.784 226 P CB 0.612 32.235 31.700 -0.128 0.000 0.923 227 N N 2.775 121.437 118.700 -0.064 0.000 2.439 227 N HA 0.190 4.931 4.740 0.001 0.000 0.249 227 N C -1.770 173.712 175.510 -0.046 0.000 1.003 227 N CA -2.585 50.441 53.050 -0.041 0.000 0.942 227 N CB 0.449 38.930 38.487 -0.011 0.000 1.115 227 N HN 0.109 nan 8.380 nan 0.000 0.505 228 P HA -0.118 nan 4.420 nan 0.000 0.221 228 P C 0.995 178.380 177.300 0.141 0.000 1.145 228 P CA 1.268 64.356 63.100 -0.020 0.000 0.795 228 P CB 0.171 31.872 31.700 0.001 0.000 0.775 229 R N -0.083 120.471 120.500 0.090 0.000 2.275 229 R HA 0.008 4.349 4.340 0.001 0.000 0.199 229 R C 0.830 177.194 176.300 0.105 0.000 0.989 229 R CA 1.012 57.172 56.100 0.100 0.000 1.016 229 R CB -1.205 29.131 30.300 0.060 0.000 0.918 229 R HN 0.134 nan 8.270 nan 0.000 0.473 230 D N -0.790 119.670 120.400 0.101 0.000 2.464 230 D HA 0.315 4.956 4.640 0.001 0.000 0.243 230 D C 1.259 177.643 176.300 0.140 0.000 1.104 230 D CA -0.067 53.989 54.000 0.092 0.000 0.883 230 D CB 0.924 41.752 40.800 0.048 0.000 1.050 230 D HN 0.092 nan 8.370 nan 0.000 0.524 231 G N 3.030 111.954 108.800 0.206 0.000 2.442 231 G HA2 -0.223 3.738 3.960 0.001 0.000 0.219 231 G HA3 -0.223 3.738 3.960 0.001 0.000 0.219 231 G C 1.573 176.584 174.900 0.186 0.000 1.141 231 G CA 0.466 45.747 45.100 0.301 0.000 0.763 231 G HN 0.593 nan 8.290 nan 0.000 0.554 232 I N 0.494 121.127 120.570 0.105 0.000 2.353 232 I HA -0.085 4.085 4.170 0.001 0.000 0.248 232 I C 2.385 178.534 176.117 0.053 0.000 1.119 232 I CA 1.308 62.650 61.300 0.071 0.000 1.417 232 I CB -0.143 37.886 38.000 0.049 0.000 1.078 232 I HN 0.140 nan 8.210 nan 0.000 0.421 233 D N 0.621 121.047 120.400 0.043 0.000 2.117 233 D HA -0.157 4.484 4.640 0.001 0.000 0.197 233 D C 2.153 178.446 176.300 -0.012 0.000 0.987 233 D CA 1.232 55.240 54.000 0.013 0.000 0.829 233 D CB 0.166 40.970 40.800 0.006 0.000 0.961 233 D HN 0.055 nan 8.370 nan 0.000 0.460 234 V N 0.344 120.244 119.914 -0.024 0.000 2.307 234 V HA -0.199 3.921 4.120 0.001 0.000 0.245 234 V C 2.661 178.724 176.094 -0.051 0.000 1.045 234 V CA 1.264 63.496 62.300 -0.113 0.000 1.024 234 V CB -0.549 31.075 31.823 -0.332 0.000 0.651 234 V HN 0.304 nan 8.190 nan 0.000 0.449 235 L N 0.843 122.086 121.223 0.033 0.000 2.012 235 L HA -0.206 4.135 4.340 0.001 0.000 0.210 235 L C 2.777 179.658 176.870 0.018 0.000 1.073 235 L CA 2.116 56.983 54.840 0.046 0.000 0.748 235 L CB -0.659 41.447 42.059 0.079 0.000 0.891 235 L HN 0.579 nan 8.230 nan 0.000 0.431 236 S N -0.924 114.788 115.700 0.020 0.000 2.402 236 S HA -0.173 4.297 4.470 0.001 0.000 0.229 236 S C 1.924 176.517 174.600 -0.012 0.000 1.021 236 S CA 0.832 59.041 58.200 0.015 0.000 0.974 236 S CB -0.141 63.074 63.200 0.025 0.000 0.800 236 S HN 0.359 nan 8.310 nan 0.000 0.484 237 K N 0.614 121.000 120.400 -0.024 0.000 2.020 237 K HA 0.096 4.417 4.320 0.001 0.000 0.206 237 K C 1.746 178.319 176.600 -0.045 0.000 1.038 237 K CA 1.531 57.796 56.287 -0.036 0.000 0.947 237 K CB -0.140 32.333 32.500 -0.045 0.000 0.744 237 K HN 0.449 nan 8.250 nan 0.000 0.442 238 V N -2.374 117.507 119.914 -0.055 0.000 3.176 238 V HA 0.363 4.483 4.120 0.001 0.000 0.332 238 V C 0.546 176.616 176.094 -0.040 0.000 1.414 238 V CA -0.245 62.022 62.300 -0.054 0.000 1.133 238 V CB 0.231 32.010 31.823 -0.073 0.000 1.088 238 V HN 0.242 nan 8.190 nan 0.000 0.473 239 G N 0.382 109.165 108.800 -0.029 0.000 2.882 239 G HA2 0.754 4.715 3.960 0.001 0.000 0.164 239 G HA3 0.754 4.715 3.960 0.001 0.000 0.164 239 G C 0.121 175.023 174.900 0.004 0.000 1.429 239 G CA -0.238 44.861 45.100 -0.002 0.000 1.059 239 G HN 1.177 nan 8.290 nan 0.000 0.581 240 G N -2.710 106.092 108.800 0.003 0.000 2.576 240 G HA2 0.425 4.386 3.960 0.001 0.000 0.290 240 G HA3 0.425 4.386 3.960 0.001 0.000 0.290 240 G C 0.091 174.955 174.900 -0.059 0.000 1.442 240 G CA -0.616 44.431 45.100 -0.088 0.000 0.792 240 G HN 0.289 nan 8.290 nan 0.000 0.491 241 F N 0.379 120.298 119.950 -0.052 0.000 2.134 241 F HA -0.094 4.434 4.527 0.001 0.000 0.299 241 F C 2.759 178.546 175.800 -0.022 0.000 1.097 241 F CA 1.474 59.443 58.000 -0.051 0.000 1.264 241 F CB 0.123 39.068 39.000 -0.091 0.000 1.001 241 F HN 0.540 nan 8.300 nan 0.000 0.479 242 D N 0.546 121.045 120.400 0.166 0.000 2.117 242 D HA -0.172 4.469 4.640 0.001 0.000 0.197 242 D C 2.007 178.371 176.300 0.106 0.000 0.987 242 D CA 1.032 55.110 54.000 0.130 0.000 0.829 242 D CB -0.902 39.990 40.800 0.154 0.000 0.961 242 D HN 0.102 nan 8.370 nan 0.000 0.460 243 L N 0.632 121.923 121.223 0.113 0.000 2.046 243 L HA -0.075 4.266 4.340 0.001 0.000 0.208 243 L C 2.694 179.604 176.870 0.067 0.000 1.077 243 L CA 0.770 55.655 54.840 0.075 0.000 0.747 243 L CB -0.984 41.117 42.059 0.071 0.000 0.896 243 L HN 0.031 nan 8.230 nan 0.000 0.432 244 V N -0.163 119.803 119.914 0.087 0.000 2.295 244 V HA -0.215 3.906 4.120 0.001 0.000 0.246 244 V C 2.619 178.746 176.094 0.055 0.000 1.049 244 V CA 1.805 64.153 62.300 0.080 0.000 1.024 244 V CB -1.324 30.569 31.823 0.117 0.000 0.648 244 V HN 0.553 nan 8.190 nan 0.000 0.447 245 G N -0.699 108.136 108.800 0.057 0.000 2.442 245 G HA2 -0.286 3.675 3.960 0.001 0.000 0.219 245 G HA3 -0.286 3.675 3.960 0.001 0.000 0.219 245 G C 1.612 176.520 174.900 0.013 0.000 1.141 245 G CA 1.214 46.328 45.100 0.023 0.000 0.763 245 G HN 0.447 nan 8.290 nan 0.000 0.554 246 M N 0.394 120.009 119.600 0.024 0.000 2.117 246 M HA -0.062 4.419 4.480 0.001 0.000 0.262 246 M C 2.784 179.085 176.300 0.002 0.000 1.065 246 M CA 1.735 57.044 55.300 0.016 0.000 1.114 246 M CB -0.658 31.955 32.600 0.021 0.000 1.361 246 M HN 0.120 nan 8.290 nan 0.000 0.408 247 T N 0.364 114.922 114.554 0.006 0.000 2.720 247 T HA -0.114 4.236 4.350 0.001 0.000 0.268 247 T C 1.843 176.531 174.700 -0.020 0.000 1.037 247 T CA 1.606 63.704 62.100 -0.004 0.000 1.144 247 T CB -0.822 68.053 68.868 0.011 0.000 0.864 247 T HN 0.656 nan 8.240 nan 0.000 0.444 248 G N 0.923 109.712 108.800 -0.018 0.000 2.422 248 G HA2 -0.163 3.797 3.960 0.001 0.000 0.218 248 G HA3 -0.163 3.797 3.960 0.001 0.000 0.218 248 G C 1.686 176.545 174.900 -0.070 0.000 1.146 248 G CA 0.784 45.863 45.100 -0.035 0.000 0.769 248 G HN 0.442 nan 8.290 nan 0.000 0.547 249 V N 1.343 121.214 119.914 -0.071 0.000 2.307 249 V HA -0.211 3.909 4.120 0.001 0.000 0.245 249 V C 2.925 178.920 176.094 -0.165 0.000 1.045 249 V CA 2.149 64.368 62.300 -0.134 0.000 1.024 249 V CB -0.431 31.340 31.823 -0.087 0.000 0.651 249 V HN 0.409 nan 8.190 nan 0.000 0.449 250 M N -0.632 118.916 119.600 -0.087 0.000 2.117 250 M HA -0.162 4.319 4.480 0.001 0.000 0.262 250 M C 2.185 178.430 176.300 -0.091 0.000 1.065 250 M CA 1.922 57.183 55.300 -0.065 0.000 1.114 250 M CB -0.607 31.981 32.600 -0.020 0.000 1.361 250 M HN 0.245 nan 8.290 nan 0.000 0.408 251 L N -0.164 121.006 121.223 -0.088 0.000 2.056 251 L HA -0.078 4.263 4.340 0.001 0.000 0.207 251 L C 2.790 179.576 176.870 -0.140 0.000 1.078 251 L CA 1.307 56.091 54.840 -0.092 0.000 0.749 251 L CB -1.296 40.726 42.059 -0.062 0.000 0.901 251 L HN 0.417 nan 8.230 nan 0.000 0.433 252 G N -0.390 108.310 108.800 -0.166 0.000 2.402 252 G HA2 -0.192 3.768 3.960 0.001 0.000 0.216 252 G HA3 -0.192 3.768 3.960 0.001 0.000 0.216 252 G C 1.798 176.533 174.900 -0.276 0.000 1.162 252 G CA 0.747 45.725 45.100 -0.205 0.000 0.777 252 G HN 0.438 nan 8.290 nan 0.000 0.539 253 A N 1.268 123.879 122.820 -0.349 0.000 1.902 253 A HA 0.231 4.551 4.320 0.001 0.000 0.217 253 A C 2.819 180.209 177.584 -0.324 0.000 1.181 253 A CA 2.345 54.185 52.037 -0.329 0.000 0.623 253 A CB -0.834 18.013 19.000 -0.254 0.000 0.818 253 A HN 0.777 nan 8.150 nan 0.000 0.443 254 A N -0.276 122.311 122.820 -0.388 0.000 1.902 254 A HA -0.158 4.162 4.320 0.001 0.000 0.217 254 A C 2.182 179.392 177.584 -0.623 0.000 1.181 254 A CA 2.171 53.754 52.037 -0.756 0.000 0.623 254 A CB -0.450 18.332 19.000 -0.364 0.000 0.818 254 A HN 0.451 nan 8.150 nan 0.000 0.443 255 R N -0.208 120.099 120.500 -0.323 0.000 2.096 255 R HA -0.087 4.253 4.340 0.001 0.000 0.235 255 R C 1.677 177.863 176.300 -0.191 0.000 1.127 255 R CA 2.046 58.021 56.100 -0.209 0.000 0.968 255 R CB -1.554 28.661 30.300 -0.141 0.000 0.861 255 R HN 0.459 nan 8.270 nan 0.000 0.440 256 C N 0.094 119.275 119.300 -0.198 0.000 2.576 256 C HA 0.327 4.787 4.460 0.001 0.000 0.267 256 C C 1.208 176.130 174.990 -0.112 0.000 1.364 256 C CA 0.586 59.534 59.018 -0.116 0.000 1.723 256 C CB -1.403 26.302 27.740 -0.060 0.000 1.778 256 C HN 0.771 nan 8.230 nan 0.000 0.572 257 G N 0.977 109.617 108.800 -0.266 0.000 2.221 257 G HA2 -0.245 3.716 3.960 0.001 0.000 0.265 257 G HA3 -0.245 3.716 3.960 0.001 0.000 0.265 257 G C -0.208 174.701 174.900 0.016 0.000 1.041 257 G CA 0.286 45.268 45.100 -0.196 0.000 0.807 257 G HN 0.542 nan 8.290 nan 0.000 0.502 258 L N 0.042 121.238 121.223 -0.045 0.000 2.323 258 L HA 0.650 4.991 4.340 0.001 0.000 0.265 258 L C -2.003 175.035 176.870 0.280 0.000 1.012 258 L CA -2.771 52.175 54.840 0.178 0.000 0.820 258 L CB 2.415 44.629 42.059 0.258 0.000 1.334 258 L HN -0.106 nan 8.230 nan 0.000 0.427 259 P HA 0.219 nan 4.420 nan 0.000 0.279 259 P C -1.245 176.230 177.300 0.292 0.000 1.239 259 P CA -0.303 62.960 63.100 0.270 0.000 0.789 259 P CB 1.487 33.290 31.700 0.171 0.000 0.933 260 V N 3.799 123.860 119.914 0.245 0.000 2.531 260 V HA 0.327 4.447 4.120 0.001 0.000 0.301 260 V C 0.283 176.483 176.094 0.177 0.000 1.034 260 V CA -0.732 61.704 62.300 0.227 0.000 0.865 260 V CB 1.636 33.556 31.823 0.162 0.000 0.995 260 V HN 0.387 nan 8.190 nan 0.000 0.424 261 L N 5.081 126.410 121.223 0.177 0.000 2.265 261 L HA 0.391 4.731 4.340 0.001 0.000 0.288 261 L C -0.188 176.774 176.870 0.153 0.000 1.058 261 L CA -0.435 54.502 54.840 0.162 0.000 0.809 261 L CB 1.210 43.365 42.059 0.160 0.000 1.179 261 L HN 0.436 nan 8.230 nan 0.000 0.429 262 L N 3.103 124.414 121.223 0.147 0.000 2.476 262 L HA 0.134 4.474 4.340 0.001 0.000 0.255 262 L C 0.519 177.494 176.870 0.176 0.000 1.218 262 L CA 0.738 55.668 54.840 0.149 0.000 0.819 262 L CB 0.500 42.659 42.059 0.166 0.000 1.119 262 L HN 0.618 nan 8.230 nan 0.000 0.485 263 D N -0.951 119.535 120.400 0.144 0.000 3.305 263 D HA 0.375 5.016 4.640 0.001 0.000 0.221 263 D C 0.287 176.639 176.300 0.087 0.000 1.187 263 D CA 0.538 54.646 54.000 0.181 0.000 1.276 263 D CB 0.291 41.166 40.800 0.125 0.000 0.924 263 D HN 0.511 nan 8.370 nan 0.000 0.189 264 G N -1.147 107.590 108.800 -0.106 0.000 3.008 264 G HA2 0.218 4.178 3.960 0.001 0.000 0.181 264 G HA3 0.218 4.178 3.960 0.001 0.000 0.181 264 G C 0.515 174.712 174.900 -1.171 0.000 1.309 264 G CA -0.279 44.516 45.100 -0.508 0.000 1.009 264 G HN 0.364 nan 8.290 nan 0.000 0.584 265 F N -0.252 119.117 119.950 -0.968 0.000 2.063 265 F HA -0.182 4.346 4.527 0.001 0.000 0.298 265 F C 2.521 178.072 175.800 -0.415 0.000 1.109 265 F CA 1.445 59.026 58.000 -0.699 0.000 1.212 265 F CB 0.112 38.971 39.000 -0.235 0.000 0.973 265 F HN 0.047 nan 8.300 nan 0.000 0.480 266 L N 0.215 121.267 121.223 -0.285 0.000 2.042 266 L HA -0.248 4.092 4.340 0.001 0.000 0.210 266 L C 2.814 179.533 176.870 -0.251 0.000 1.076 266 L CA 2.327 57.022 54.840 -0.241 0.000 0.749 266 L CB -1.729 40.285 42.059 -0.073 0.000 0.893 266 L HN 0.426 nan 8.230 nan 0.000 0.432 267 S N -1.259 114.291 115.700 -0.250 0.000 2.402 267 S HA -0.206 4.265 4.470 0.001 0.000 0.229 267 S C 2.039 176.603 174.600 -0.061 0.000 1.021 267 S CA 0.763 58.886 58.200 -0.128 0.000 0.974 267 S CB -0.804 62.360 63.200 -0.061 0.000 0.800 267 S HN 0.511 nan 8.310 nan 0.000 0.484 268 Y N 2.353 122.550 120.300 -0.172 0.000 2.224 268 Y HA -0.104 4.446 4.550 0.001 0.000 0.289 268 Y C 3.153 178.918 175.900 -0.225 0.000 1.146 268 Y CA 0.644 58.626 58.100 -0.198 0.000 1.182 268 Y CB -0.600 37.730 38.460 -0.216 0.000 0.983 268 Y HN 0.308 nan 8.280 nan 0.000 0.524 269 S N 0.605 116.189 115.700 -0.193 0.000 2.359 269 S HA -0.254 4.217 4.470 0.001 0.000 0.224 269 S C 2.310 176.883 174.600 -0.045 0.000 1.035 269 S CA 1.078 59.187 58.200 -0.152 0.000 1.018 269 S CB -0.628 62.431 63.200 -0.235 0.000 0.876 269 S HN 0.534 nan 8.310 nan 0.000 0.448 270 A N 1.600 124.390 122.820 -0.051 0.000 1.930 270 A HA 0.191 4.512 4.320 0.001 0.000 0.217 270 A C 2.362 179.920 177.584 -0.043 0.000 1.175 270 A CA 1.576 53.601 52.037 -0.019 0.000 0.627 270 A CB -1.031 17.962 19.000 -0.012 0.000 0.815 270 A HN 0.527 nan 8.150 nan 0.000 0.443 271 A N -0.242 122.553 122.820 -0.041 0.000 1.930 271 A HA 0.004 4.325 4.320 0.001 0.000 0.217 271 A C 2.138 179.638 177.584 -0.139 0.000 1.175 271 A CA 1.375 53.379 52.037 -0.054 0.000 0.627 271 A CB -0.551 18.443 19.000 -0.011 0.000 0.815 271 A HN 0.466 nan 8.150 nan 0.000 0.443 272 L N -0.723 120.381 121.223 -0.197 0.000 2.017 272 L HA -0.215 4.126 4.340 0.001 0.000 0.208 272 L C 3.120 179.567 176.870 -0.705 0.000 1.073 272 L CA 1.164 55.752 54.840 -0.420 0.000 0.745 272 L CB -0.568 41.231 42.059 -0.434 0.000 0.894 272 L HN 0.431 nan 8.230 nan 0.000 0.432 273 A N -0.014 122.480 122.820 -0.543 0.000 1.877 273 A HA -0.202 4.119 4.320 0.001 0.000 0.216 273 A C 2.532 180.002 177.584 -0.192 0.000 1.186 273 A CA 1.856 53.686 52.037 -0.345 0.000 0.620 273 A CB -0.813 18.223 19.000 0.059 0.000 0.822 273 A HN 0.410 nan 8.150 nan 0.000 0.443 274 A N -1.073 121.669 122.820 -0.130 0.000 1.902 274 A HA -0.188 4.133 4.320 0.001 0.000 0.217 274 A C 2.267 179.800 177.584 -0.085 0.000 1.181 274 A CA 1.758 53.749 52.037 -0.077 0.000 0.623 274 A CB -1.249 17.722 19.000 -0.048 0.000 0.818 274 A HN 0.621 nan 8.150 nan 0.000 0.443 275 C N -1.384 117.839 119.300 -0.127 0.000 2.446 275 C HA -0.004 4.457 4.460 0.001 0.000 0.279 275 C C 2.756 177.677 174.990 -0.116 0.000 1.366 275 C CA 1.205 60.159 59.018 -0.107 0.000 1.763 275 C CB -0.912 26.758 27.740 -0.116 0.000 1.929 275 C HN 0.752 nan 8.230 nan 0.000 0.509 276 Q N 1.093 120.781 119.800 -0.186 0.000 2.083 276 Q HA 0.029 4.369 4.340 0.001 0.000 0.198 276 Q C 1.857 177.832 176.000 -0.041 0.000 0.969 276 Q CA 1.649 57.372 55.803 -0.133 0.000 0.838 276 Q CB -0.318 28.302 28.738 -0.197 0.000 0.900 276 Q HN 0.656 nan 8.270 nan 0.000 0.436 277 I N -0.378 120.169 120.570 -0.037 0.000 2.353 277 I HA -0.010 4.161 4.170 0.001 0.000 0.248 277 I C 0.280 176.393 176.117 -0.007 0.000 1.119 277 I CA 0.751 62.048 61.300 -0.004 0.000 1.417 277 I CB 0.120 38.121 38.000 0.002 0.000 1.078 277 I HN 0.150 nan 8.210 nan 0.000 0.421 278 A N 0.045 122.855 122.820 -0.017 0.000 2.611 278 A HA 0.459 4.779 4.320 0.001 0.000 0.282 278 A C -2.213 175.368 177.584 -0.005 0.000 1.114 278 A CA -0.834 51.199 52.037 -0.006 0.000 0.800 278 A CB 0.371 19.369 19.000 -0.002 0.000 1.325 278 A HN -0.136 nan 8.150 nan 0.000 0.411 279 P HA -0.108 nan 4.420 nan 0.000 0.222 279 P C 1.628 178.937 177.300 0.016 0.000 1.147 279 P CA 1.724 64.820 63.100 -0.007 0.000 0.790 279 P CB 0.258 31.952 31.700 -0.010 0.000 0.780 280 A N -0.570 122.271 122.820 0.035 0.000 2.186 280 A HA -0.126 4.195 4.320 0.001 0.000 0.219 280 A C 2.185 179.862 177.584 0.154 0.000 1.159 280 A CA 1.268 53.351 52.037 0.078 0.000 0.680 280 A CB -1.554 17.493 19.000 0.078 0.000 0.787 280 A HN 0.080 nan 8.150 nan 0.000 0.467 281 V N -0.389 119.592 119.914 0.113 0.000 2.548 281 V HA -0.190 3.931 4.120 0.001 0.000 0.249 281 V C 2.559 178.761 176.094 0.179 0.000 1.055 281 V CA 1.919 64.319 62.300 0.167 0.000 1.065 281 V CB -0.722 31.137 31.823 0.060 0.000 0.681 281 V HN 0.616 nan 8.190 nan 0.000 0.462 282 R N 1.608 122.146 120.500 0.064 0.000 2.162 282 R HA -0.181 4.160 4.340 0.001 0.000 0.245 282 R C -0.314 175.966 176.300 -0.033 0.000 1.129 282 R CA 2.609 58.712 56.100 0.005 0.000 0.940 282 R CB -2.045 28.238 30.300 -0.028 0.000 0.875 282 R HN 0.419 nan 8.270 nan 0.000 0.437 283 P HA -0.102 nan 4.420 nan 0.000 0.228 283 P C 0.448 177.514 177.300 -0.390 0.000 1.151 283 P CA 1.226 64.161 63.100 -0.275 0.000 0.770 283 P CB -0.171 31.294 31.700 -0.392 0.000 0.786 284 Y N -0.901 119.403 120.300 0.007 0.000 2.510 284 Y HA 0.136 4.686 4.550 0.001 0.000 0.273 284 Y C 1.479 177.400 175.900 0.035 0.000 1.119 284 Y CA -0.158 57.956 58.100 0.023 0.000 1.286 284 Y CB -0.463 38.010 38.460 0.022 0.000 1.061 284 Y HN -0.161 nan 8.280 nan 0.000 0.542 285 L N 1.700 122.992 121.223 0.116 0.000 2.371 285 L HA 0.307 4.648 4.340 0.001 0.000 0.272 285 L C -0.454 176.455 176.870 0.064 0.000 1.124 285 L CA -0.055 54.838 54.840 0.087 0.000 0.816 285 L CB 0.818 42.904 42.059 0.045 0.000 1.129 285 L HN -0.009 nan 8.230 nan 0.000 0.448 286 I N 3.863 124.487 120.570 0.089 0.000 2.468 286 I HA 0.318 4.489 4.170 0.001 0.000 0.285 286 I C -2.269 173.906 176.117 0.096 0.000 1.039 286 I CA -2.029 59.336 61.300 0.108 0.000 1.074 286 I CB 2.413 40.513 38.000 0.166 0.000 1.228 286 I HN 0.365 nan 8.210 nan 0.000 0.436 287 P HA 0.163 nan 4.420 nan 0.000 0.272 287 P C 0.005 177.359 177.300 0.090 0.000 1.240 287 P CA -0.120 62.959 63.100 -0.034 0.000 0.791 287 P CB 1.315 32.874 31.700 -0.234 0.000 0.978 288 S N -0.249 115.544 115.700 0.154 0.000 3.226 288 S HA 0.148 4.618 4.470 0.001 0.000 0.195 288 S C 0.736 175.522 174.600 0.309 0.000 0.793 288 S CA -0.087 58.287 58.200 0.290 0.000 0.816 288 S CB -0.658 62.737 63.200 0.325 0.000 0.847 288 S HN 0.759 nan 8.310 nan 0.000 0.630 289 H N -0.144 119.023 119.070 0.163 0.000 2.797 289 H HA 0.620 5.177 4.556 0.001 0.000 0.362 289 H C -1.864 173.564 175.328 0.167 0.000 1.183 289 H CA -1.325 54.824 56.048 0.167 0.000 1.197 289 H CB 0.869 30.728 29.762 0.161 0.000 1.835 289 H HN 0.352 nan 8.280 nan 0.000 0.567 290 F N 2.317 122.161 119.950 -0.176 0.000 2.334 290 F HA 0.224 4.751 4.527 0.001 0.000 0.365 290 F C 0.696 176.408 175.800 -0.147 0.000 1.124 290 F CA -0.525 57.319 58.000 -0.260 0.000 1.166 290 F CB 0.310 38.981 39.000 -0.550 0.000 1.355 290 F HN 0.619 nan 8.300 nan 0.000 0.532 291 S N 3.992 119.751 115.700 0.099 0.000 2.558 291 S HA 0.269 4.739 4.470 0.001 0.000 0.288 291 S C 1.211 175.972 174.600 0.269 0.000 1.318 291 S CA 0.049 58.348 58.200 0.165 0.000 1.056 291 S CB 0.814 64.039 63.200 0.041 0.000 0.853 291 S HN 0.817 nan 8.310 nan 0.000 0.505 292 A N 3.025 125.953 122.820 0.180 0.000 2.259 292 A HA 0.227 4.548 4.320 0.001 0.000 0.208 292 A C 0.660 178.265 177.584 0.034 0.000 1.201 292 A CA 0.056 52.155 52.037 0.102 0.000 0.824 292 A CB -0.468 18.574 19.000 0.070 0.000 0.838 292 A HN 0.880 nan 8.150 nan 0.000 0.485 293 E N 0.490 120.688 120.200 -0.002 0.000 2.360 293 E HA 0.181 4.532 4.350 0.001 0.000 0.269 293 E C 1.207 177.686 176.600 -0.201 0.000 1.022 293 E CA -0.056 56.233 56.400 -0.186 0.000 0.887 293 E CB 0.762 30.218 29.700 -0.407 0.000 0.990 293 E HN 0.313 nan 8.360 nan 0.000 0.426 294 K N 2.974 123.242 120.400 -0.221 0.000 2.077 294 K HA -0.205 4.116 4.320 0.001 0.000 0.213 294 K C 1.420 177.943 176.600 -0.128 0.000 1.051 294 K CA 1.918 58.118 56.287 -0.144 0.000 0.929 294 K CB -0.446 31.975 32.500 -0.132 0.000 0.715 294 K HN 0.648 nan 8.250 nan 0.000 0.451 295 G N -0.558 108.050 108.800 -0.320 0.000 2.848 295 G HA2 0.002 3.963 3.960 0.001 0.000 0.208 295 G HA3 0.002 3.963 3.960 0.001 0.000 0.208 295 G C 1.320 176.360 174.900 0.233 0.000 1.152 295 G CA 0.532 45.587 45.100 -0.075 0.000 0.789 295 G HN 0.448 nan 8.290 nan 0.000 0.531 296 A N 1.231 124.161 122.820 0.184 0.000 1.873 296 A HA -0.040 4.280 4.320 0.001 0.000 0.218 296 A C 2.735 180.409 177.584 0.151 0.000 1.193 296 A CA 2.863 55.128 52.037 0.379 0.000 0.629 296 A CB -0.904 18.336 19.000 0.400 0.000 0.826 296 A HN 0.549 nan 8.150 nan 0.000 0.447 297 R N -0.238 120.401 120.500 0.231 0.000 2.103 297 R HA -0.083 4.258 4.340 0.001 0.000 0.242 297 R C 2.100 178.468 176.300 0.113 0.000 1.142 297 R CA 1.942 58.168 56.100 0.210 0.000 0.960 297 R CB -1.465 29.011 30.300 0.293 0.000 0.858 297 R HN 0.678 nan 8.270 nan 0.000 0.439 298 I N 0.328 120.987 120.570 0.149 0.000 2.202 298 I HA -0.153 4.018 4.170 0.001 0.000 0.242 298 I C 3.131 179.358 176.117 0.183 0.000 1.091 298 I CA 1.208 62.611 61.300 0.172 0.000 1.368 298 I CB -0.384 37.693 38.000 0.129 0.000 1.058 298 I HN 0.464 nan 8.210 nan 0.000 0.410 299 A N 0.879 123.790 122.820 0.151 0.000 1.908 299 A HA -0.185 4.135 4.320 0.001 0.000 0.218 299 A C 2.296 179.846 177.584 -0.057 0.000 1.181 299 A CA 1.551 53.644 52.037 0.093 0.000 0.627 299 A CB -0.907 18.216 19.000 0.205 0.000 0.818 299 A HN 0.394 nan 8.150 nan 0.000 0.445 300 L N -1.013 120.074 121.223 -0.228 0.000 2.093 300 L HA -0.156 4.184 4.340 0.001 0.000 0.208 300 L C 3.064 179.815 176.870 -0.198 0.000 1.085 300 L CA 0.893 55.493 54.840 -0.401 0.000 0.755 300 L CB -0.459 41.203 42.059 -0.662 0.000 0.904 300 L HN 0.445 nan 8.230 nan 0.000 0.435 301 A N -0.944 121.837 122.820 -0.065 0.000 1.930 301 A HA -0.215 4.106 4.320 0.001 0.000 0.217 301 A C 2.086 179.581 177.584 -0.149 0.000 1.175 301 A CA 1.262 53.258 52.037 -0.069 0.000 0.627 301 A CB -0.774 18.224 19.000 -0.003 0.000 0.815 301 A HN 0.447 nan 8.150 nan 0.000 0.443 302 H N -0.737 118.290 119.070 -0.072 0.000 2.457 302 H HA 0.047 4.604 4.556 0.001 0.000 0.294 302 H C 1.417 176.689 175.328 -0.093 0.000 1.064 302 H CA 1.291 57.302 56.048 -0.061 0.000 1.330 302 H CB 0.043 29.787 29.762 -0.029 0.000 1.395 302 H HN 0.397 nan 8.280 nan 0.000 0.541 303 L N 0.320 121.511 121.223 -0.055 0.000 2.592 303 L HA 0.026 4.367 4.340 0.001 0.000 0.227 303 L C 0.517 177.313 176.870 -0.123 0.000 1.127 303 L CA -0.077 54.701 54.840 -0.104 0.000 0.884 303 L CB 0.262 42.231 42.059 -0.150 0.000 1.065 303 L HN 0.012 nan 8.230 nan 0.000 0.457 304 S N 0.478 116.099 115.700 -0.131 0.000 3.631 304 S HA -0.212 4.259 4.470 0.001 0.000 0.366 304 S C 0.025 174.545 174.600 -0.134 0.000 0.993 304 S CA 0.829 58.955 58.200 -0.124 0.000 1.167 304 S CB -1.480 61.659 63.200 -0.101 0.000 0.909 304 S HN 0.409 nan 8.310 nan 0.000 0.478 305 M N 0.789 120.281 119.600 -0.181 0.000 2.465 305 M HA 0.568 5.048 4.480 0.001 0.000 0.316 305 M C 0.013 176.171 176.300 -0.237 0.000 1.121 305 M CA 0.015 55.186 55.300 -0.214 0.000 0.934 305 M CB 2.158 34.597 32.600 -0.269 0.000 1.692 305 M HN 0.358 nan 8.290 nan 0.000 0.444 306 E N 3.367 123.438 120.200 -0.214 0.000 2.267 306 E HA 0.569 4.919 4.350 0.001 0.000 0.248 306 E C -2.972 173.478 176.600 -0.251 0.000 0.899 306 E CA -1.940 54.366 56.400 -0.157 0.000 0.764 306 E CB 0.537 30.201 29.700 -0.060 0.000 1.227 306 E HN 0.352 nan 8.360 nan 0.000 0.421 307 P HA 0.154 nan 4.420 nan 0.000 0.270 307 P C -0.026 177.214 177.300 -0.100 0.000 1.223 307 P CA -0.155 62.803 63.100 -0.237 0.000 0.785 307 P CB 0.561 32.189 31.700 -0.119 0.000 0.923 308 Y N -0.286 120.125 120.300 0.185 0.000 2.314 308 Y HA 0.071 4.622 4.550 0.001 0.000 0.294 308 Y C 1.029 177.089 175.900 0.268 0.000 1.119 308 Y CA 0.728 58.942 58.100 0.190 0.000 1.179 308 Y CB -0.255 38.286 38.460 0.134 0.000 1.025 308 Y HN 0.110 nan 8.280 nan 0.000 0.541 309 L N 0.599 122.092 121.223 0.451 0.000 2.295 309 L HA 0.266 4.606 4.340 0.001 0.000 0.285 309 L C -1.064 176.090 176.870 0.472 0.000 1.035 309 L CA -0.916 54.175 54.840 0.419 0.000 0.806 309 L CB 0.647 42.913 42.059 0.345 0.000 1.214 309 L HN 0.122 nan 8.230 nan 0.000 0.426 310 H N 5.207 124.393 119.070 0.193 0.000 2.643 310 H HA 0.374 4.930 4.556 0.001 0.000 0.259 310 H C 0.415 175.821 175.328 0.130 0.000 1.298 310 H CA -0.256 55.886 56.048 0.158 0.000 1.301 310 H CB 0.797 30.601 29.762 0.071 0.000 1.422 310 H HN 0.376 nan 8.280 nan 0.000 0.521 311 M N 0.679 120.410 119.600 0.218 0.000 2.313 311 M HA 0.309 4.789 4.480 0.001 0.000 0.273 311 M C 1.086 177.456 176.300 0.116 0.000 1.049 311 M CA 0.166 55.553 55.300 0.145 0.000 1.004 311 M CB -0.135 32.525 32.600 0.100 0.000 1.461 311 M HN 0.605 nan 8.290 nan 0.000 0.514 312 A N 1.309 124.208 122.820 0.133 0.000 2.832 312 A HA -0.217 4.103 4.320 0.001 0.000 0.280 312 A C 0.300 177.953 177.584 0.115 0.000 1.464 312 A CA 0.738 52.836 52.037 0.103 0.000 0.804 312 A CB -2.294 16.741 19.000 0.059 0.000 1.020 312 A HN 0.548 nan 8.150 nan 0.000 0.563 313 M N -0.951 118.753 119.600 0.172 0.000 2.255 313 M HA 0.498 4.979 4.480 0.001 0.000 0.336 313 M C 1.320 177.730 176.300 0.183 0.000 1.135 313 M CA 0.703 56.073 55.300 0.117 0.000 1.145 313 M CB 0.745 33.311 32.600 -0.057 0.000 1.473 313 M HN 0.520 nan 8.290 nan 0.000 0.462 314 R N 1.215 121.781 120.500 0.110 0.000 2.490 314 R HA 0.151 4.491 4.340 0.001 0.000 0.410 314 R C -0.044 176.297 176.300 0.069 0.000 0.876 314 R CA -0.266 55.896 56.100 0.104 0.000 1.061 314 R CB -0.485 29.856 30.300 0.069 0.000 1.553 314 R HN 0.607 nan 8.270 nan 0.000 0.593 315 L N 0.747 122.004 121.223 0.057 0.000 2.127 315 L HA 0.395 4.735 4.340 0.001 0.000 0.203 315 L C 1.009 177.908 176.870 0.049 0.000 1.080 315 L CA 2.467 57.332 54.840 0.041 0.000 0.768 315 L CB -0.199 41.873 42.059 0.022 0.000 0.924 315 L HN 0.575 nan 8.230 nan 0.000 0.444 316 G N -0.671 108.164 108.800 0.060 0.000 2.527 316 G HA2 -0.278 3.683 3.960 0.001 0.000 0.227 316 G HA3 -0.278 3.683 3.960 0.001 0.000 0.227 316 G C 0.289 175.220 174.900 0.052 0.000 1.291 316 G CA 0.055 45.192 45.100 0.061 0.000 0.904 316 G HN 0.500 nan 8.290 nan 0.000 0.577 317 E N -1.553 118.679 120.200 0.053 0.000 3.799 317 E HA -0.232 4.118 4.350 0.001 0.000 0.320 317 E C 1.585 178.221 176.600 0.059 0.000 0.760 317 E CA 1.919 58.351 56.400 0.053 0.000 1.153 317 E CB -1.614 28.112 29.700 0.044 0.000 1.589 317 E HN 2.781 nan 8.360 nan 0.000 0.448 318 G N -0.152 108.688 108.800 0.065 0.000 2.141 318 G HA2 -0.368 3.593 3.960 0.001 0.000 0.231 318 G HA3 -0.368 3.593 3.960 0.001 0.000 0.231 318 G C 0.878 175.817 174.900 0.064 0.000 0.984 318 G CA 1.142 46.289 45.100 0.078 0.000 0.660 318 G HN 0.784 nan 8.290 nan 0.000 0.525 319 S N -0.447 115.275 115.700 0.038 0.000 2.368 319 S HA 0.067 4.537 4.470 0.001 0.000 0.225 319 S C 2.496 177.078 174.600 -0.030 0.000 1.030 319 S CA 1.801 60.003 58.200 0.003 0.000 0.999 319 S CB -0.723 62.468 63.200 -0.016 0.000 0.844 319 S HN 1.546 nan 8.310 nan 0.000 0.459 320 G N 1.516 110.275 108.800 -0.069 0.000 2.402 320 G HA2 0.124 4.084 3.960 0.001 0.000 0.216 320 G HA3 0.124 4.084 3.960 0.001 0.000 0.216 320 G C 1.685 176.650 174.900 0.108 0.000 1.162 320 G CA 0.782 45.810 45.100 -0.120 0.000 0.777 320 G HN 0.769 nan 8.290 nan 0.000 0.539 321 A N 1.352 124.257 122.820 0.142 0.000 1.883 321 A HA 0.183 4.504 4.320 0.001 0.000 0.217 321 A C 2.831 180.479 177.584 0.108 0.000 1.186 321 A CA 2.465 54.589 52.037 0.145 0.000 0.624 321 A CB -0.898 18.185 19.000 0.138 0.000 0.822 321 A HN 0.815 nan 8.150 nan 0.000 0.444 322 A N -0.836 122.031 122.820 0.078 0.000 1.902 322 A HA -0.040 4.280 4.320 0.001 0.000 0.217 322 A C 2.116 179.732 177.584 0.053 0.000 1.181 322 A CA 1.717 53.790 52.037 0.060 0.000 0.623 322 A CB -0.590 18.438 19.000 0.047 0.000 0.818 322 A HN 0.613 nan 8.150 nan 0.000 0.443 323 L N -0.519 120.732 121.223 0.046 0.000 2.131 323 L HA -0.036 4.304 4.340 0.001 0.000 0.210 323 L C 2.504 179.416 176.870 0.071 0.000 1.092 323 L CA 1.958 56.825 54.840 0.044 0.000 0.759 323 L CB -0.438 41.631 42.059 0.017 0.000 0.903 323 L HN 0.335 nan 8.230 nan 0.000 0.435 324 A N -1.676 121.207 122.820 0.105 0.000 2.218 324 A HA -0.019 4.302 4.320 0.001 0.000 0.209 324 A C 2.148 179.779 177.584 0.079 0.000 1.168 324 A CA 0.666 52.777 52.037 0.123 0.000 0.804 324 A CB -0.468 18.658 19.000 0.209 0.000 0.834 324 A HN 0.451 nan 8.150 nan 0.000 0.482 325 M N -0.026 119.614 119.600 0.067 0.000 2.106 325 M HA -0.137 4.344 4.480 0.001 0.000 0.259 325 M C -0.715 175.599 176.300 0.024 0.000 1.068 325 M CA 1.895 57.222 55.300 0.045 0.000 1.100 325 M CB -1.288 31.335 32.600 0.038 0.000 1.351 325 M HN 0.156 nan 8.290 nan 0.000 0.404 326 P HA -0.090 nan 4.420 nan 0.000 0.220 326 P C 1.320 178.617 177.300 -0.005 0.000 1.148 326 P CA 1.239 64.346 63.100 0.011 0.000 0.803 326 P CB -0.220 31.489 31.700 0.016 0.000 0.782 327 I N -1.357 119.202 120.570 -0.018 0.000 2.252 327 I HA -0.192 3.978 4.170 0.001 0.000 0.245 327 I C 2.161 178.227 176.117 -0.084 0.000 1.102 327 I CA 1.204 62.459 61.300 -0.076 0.000 1.385 327 I CB -0.697 37.217 38.000 -0.143 0.000 1.064 327 I HN -0.174 nan 8.210 nan 0.000 0.414 328 V N 0.897 120.782 119.914 -0.048 0.000 2.295 328 V HA -0.279 3.842 4.120 0.001 0.000 0.246 328 V C 2.346 178.434 176.094 -0.010 0.000 1.049 328 V CA 1.971 64.254 62.300 -0.029 0.000 1.024 328 V CB -0.768 31.059 31.823 0.006 0.000 0.648 328 V HN 0.453 nan 8.190 nan 0.000 0.447 329 E N 0.498 120.698 120.200 0.001 0.000 2.110 329 E HA -0.208 4.143 4.350 0.001 0.000 0.193 329 E C 2.332 178.947 176.600 0.025 0.000 0.988 329 E CA 1.257 57.667 56.400 0.017 0.000 0.804 329 E CB -0.359 29.349 29.700 0.014 0.000 0.745 329 E HN 0.615 nan 8.360 nan 0.000 0.458 330 A N 1.826 124.650 122.820 0.006 0.000 1.883 330 A HA -0.158 4.162 4.320 0.001 0.000 0.217 330 A C 2.461 180.059 177.584 0.024 0.000 1.186 330 A CA 1.810 53.853 52.037 0.010 0.000 0.624 330 A CB -0.683 18.309 19.000 -0.014 0.000 0.822 330 A HN 0.301 nan 8.150 nan 0.000 0.444 331 A N -1.189 121.633 122.820 0.004 0.000 1.972 331 A HA -0.151 4.169 4.320 0.001 0.000 0.219 331 A C 2.266 179.892 177.584 0.071 0.000 1.169 331 A CA 1.710 53.759 52.037 0.019 0.000 0.635 331 A CB -1.139 17.849 19.000 -0.021 0.000 0.810 331 A HN 0.626 nan 8.150 nan 0.000 0.446 332 C N -1.267 118.083 119.300 0.082 0.000 2.466 332 C HA 0.171 4.632 4.460 0.001 0.000 0.278 332 C C 3.298 178.455 174.990 0.277 0.000 1.288 332 C CA 0.512 59.632 59.018 0.170 0.000 1.722 332 C CB -1.252 26.585 27.740 0.162 0.000 2.017 332 C HN 0.715 nan 8.230 nan 0.000 0.488 333 A N 0.743 123.672 122.820 0.180 0.000 1.908 333 A HA -0.242 4.079 4.320 0.001 0.000 0.218 333 A C 2.244 179.916 177.584 0.146 0.000 1.181 333 A CA 2.082 54.216 52.037 0.161 0.000 0.627 333 A CB -0.775 18.280 19.000 0.091 0.000 0.818 333 A HN 0.641 nan 8.150 nan 0.000 0.445 334 M N -1.553 118.115 119.600 0.114 0.000 2.065 334 M HA -0.169 4.311 4.480 0.001 0.000 0.259 334 M C 2.139 178.499 176.300 0.100 0.000 1.069 334 M CA 2.468 57.820 55.300 0.086 0.000 1.110 334 M CB -0.483 32.158 32.600 0.068 0.000 1.328 334 M HN 0.407 nan 8.290 nan 0.000 0.405 335 F N 0.880 120.811 119.950 -0.032 0.000 2.120 335 F HA -0.298 4.229 4.527 0.000 0.000 0.300 335 F C 2.296 178.035 175.800 -0.101 0.000 1.095 335 F CA 2.163 60.101 58.000 -0.104 0.000 1.249 335 F CB -0.406 38.396 39.000 -0.330 0.000 0.995 335 F HN 0.356 nan 8.300 nan 0.000 0.480 336 H N -1.197 118.012 119.070 0.231 0.000 2.486 336 H HA 0.149 4.705 4.556 0.001 0.000 0.287 336 H C 1.251 176.615 175.328 0.060 0.000 1.010 336 H CA 1.400 57.524 56.048 0.126 0.000 1.324 336 H CB -0.366 29.490 29.762 0.158 0.000 1.446 336 H HN 0.430 nan 8.280 nan 0.000 0.537 337 N N -0.053 118.747 118.700 0.166 0.000 2.254 337 N HA 0.108 4.848 4.740 0.001 0.000 0.190 337 N C 0.200 175.737 175.510 0.045 0.000 1.107 337 N CA -0.171 52.936 53.050 0.096 0.000 0.869 337 N CB 0.773 39.311 38.487 0.084 0.000 0.983 337 N HN 0.035 nan 8.380 nan 0.000 0.487 338 M N 1.097 120.709 119.600 0.021 0.000 2.240 338 M HA 0.176 4.656 4.480 0.001 0.000 0.333 338 M C 1.098 177.377 176.300 -0.036 0.000 1.110 338 M CA -0.296 54.995 55.300 -0.015 0.000 1.173 338 M CB 0.699 33.275 32.600 -0.040 0.000 1.458 338 M HN 0.093 nan 8.290 nan 0.000 0.458 339 G N 1.459 110.236 108.800 -0.039 0.000 2.588 339 G HA2 0.362 4.323 3.960 0.001 0.000 0.278 339 G HA3 0.362 4.323 3.960 0.001 0.000 0.278 339 G C -0.891 173.957 174.900 -0.085 0.000 1.307 339 G CA -0.567 44.505 45.100 -0.047 0.000 1.016 339 G HN 0.744 nan 8.290 nan 0.000 0.503 340 E N -0.705 119.447 120.200 -0.081 0.000 2.212 340 E HA 0.314 4.665 4.350 0.001 0.000 0.268 340 E C 1.044 177.601 176.600 -0.073 0.000 0.902 340 E CA -0.728 55.610 56.400 -0.103 0.000 0.779 340 E CB 2.604 32.237 29.700 -0.112 0.000 1.172 340 E HN 0.281 nan 8.360 nan 0.000 0.409 341 L N 1.475 122.652 121.223 -0.077 0.000 1.997 341 L HA -0.309 4.031 4.340 0.001 0.000 0.216 341 L C 2.350 179.195 176.870 -0.043 0.000 1.074 341 L CA 1.973 56.780 54.840 -0.055 0.000 0.763 341 L CB -0.481 41.545 42.059 -0.055 0.000 0.890 341 L HN 0.743 nan 8.230 nan 0.000 0.434 342 A N -0.329 122.464 122.820 -0.045 0.000 1.978 342 A HA -0.200 4.121 4.320 0.001 0.000 0.220 342 A C 2.422 179.990 177.584 -0.028 0.000 1.170 342 A CA 1.778 53.795 52.037 -0.033 0.000 0.636 342 A CB -0.722 18.259 19.000 -0.033 0.000 0.810 342 A HN 0.461 nan 8.150 nan 0.000 0.448 343 A N -1.095 121.706 122.820 -0.031 0.000 2.119 343 A HA 0.099 4.420 4.320 0.001 0.000 0.217 343 A C 1.959 179.530 177.584 -0.020 0.000 1.153 343 A CA 1.583 53.605 52.037 -0.024 0.000 0.692 343 A CB -0.297 18.689 19.000 -0.025 0.000 0.799 343 A HN 0.402 nan 8.150 nan 0.000 0.458 344 S N -0.593 115.093 115.700 -0.023 0.000 2.554 344 S HA 0.150 4.620 4.470 0.001 0.000 0.226 344 S C 0.276 174.866 174.600 -0.017 0.000 0.980 344 S CA 0.032 58.221 58.200 -0.019 0.000 0.939 344 S CB -0.293 62.895 63.200 -0.021 0.000 0.832 344 S HN 0.764 nan 8.310 nan 0.000 0.486 345 N N 0.802 119.491 118.700 -0.018 0.000 2.741 345 N HA -0.162 4.579 4.740 0.001 0.000 0.251 345 N C -0.714 174.786 175.510 -0.016 0.000 1.112 345 N CA 0.460 53.500 53.050 -0.016 0.000 0.750 345 N CB -1.360 37.120 38.487 -0.012 0.000 1.119 345 N HN 0.449 nan 8.380 nan 0.000 0.561 346 I N 1.030 121.588 120.570 -0.020 0.000 2.396 346 I HA 0.208 4.379 4.170 0.001 0.000 0.289 346 I C 0.243 176.348 176.117 -0.021 0.000 1.056 346 I CA -0.547 60.741 61.300 -0.020 0.000 1.365 346 I CB 0.842 38.828 38.000 -0.022 0.000 1.407 346 I HN -0.182 nan 8.210 nan 0.000 0.509 347 V N 7.755 127.659 119.914 -0.017 0.000 2.407 347 V HA 0.447 4.568 4.120 0.001 0.000 0.291 347 V C -0.022 176.063 176.094 -0.015 0.000 1.018 347 V CA -0.580 61.710 62.300 -0.016 0.000 0.842 347 V CB 1.450 33.265 31.823 -0.014 0.000 0.996 347 V HN 0.484 nan 8.190 nan 0.000 0.426 348 L N 5.211 126.425 121.223 -0.016 0.000 2.331 348 L HA 0.639 4.979 4.340 0.001 0.000 0.275 348 L C -1.481 175.381 176.870 -0.013 0.000 1.022 348 L CA -1.612 53.219 54.840 -0.014 0.000 0.812 348 L CB 1.277 43.326 42.059 -0.016 0.000 1.257 348 L HN 0.490 nan 8.230 nan 0.000 0.435 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726