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 1d0v_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 EVSRYAcDLA 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 0.063 119.130 119.070 -0.005 0.000 2.387 5 H HA 0.357 4.913 4.556 0.001 0.000 0.299 5 H C 1.937 177.261 175.328 -0.006 0.000 1.090 5 H CA 2.841 58.888 56.048 -0.003 0.000 1.332 5 H CB -0.730 29.032 29.762 -0.001 0.000 1.386 5 H HN 0.659 nan 8.280 nan 0.000 0.516 6 A N 0.843 123.658 122.820 -0.007 0.000 1.851 6 A HA 0.022 4.342 4.320 0.001 0.000 0.216 6 A C 2.657 180.233 177.584 -0.013 0.000 1.195 6 A CA 2.104 54.136 52.037 -0.009 0.000 0.622 6 A CB -0.963 18.031 19.000 -0.009 0.000 0.831 6 A HN 0.902 nan 8.150 nan 0.000 0.444 7 L N -0.008 121.205 121.223 -0.017 0.000 1.997 7 L HA -0.221 4.119 4.340 0.001 0.000 0.216 7 L C 2.258 179.112 176.870 -0.027 0.000 1.074 7 L CA 2.344 57.169 54.840 -0.026 0.000 0.763 7 L CB -0.628 41.414 42.059 -0.029 0.000 0.890 7 L HN 0.411 nan 8.230 nan 0.000 0.434 8 L N -0.539 120.672 121.223 -0.019 0.000 2.083 8 L HA -0.185 4.155 4.340 0.001 0.000 0.209 8 L C 2.907 179.772 176.870 -0.009 0.000 1.083 8 L CA 1.744 56.575 54.840 -0.015 0.000 0.752 8 L CB -0.797 41.257 42.059 -0.008 0.000 0.899 8 L HN 0.426 nan 8.230 nan 0.000 0.433 9 R N 0.442 120.938 120.500 -0.007 0.000 2.092 9 R HA -0.159 4.182 4.340 0.001 0.000 0.231 9 R C 1.022 177.321 176.300 -0.003 0.000 1.119 9 R CA 1.708 57.807 56.100 -0.003 0.000 0.970 9 R CB -0.106 30.193 30.300 -0.002 0.000 0.864 9 R HN 0.287 nan 8.270 nan 0.000 0.440 10 D N 0.530 120.924 120.400 -0.010 0.000 2.336 10 D HA 0.093 4.733 4.640 0.001 0.000 0.229 10 D C 0.136 176.425 176.300 -0.018 0.000 1.061 10 D CA 0.263 54.255 54.000 -0.013 0.000 0.875 10 D CB 0.034 40.823 40.800 -0.019 0.000 0.904 10 D HN 0.266 nan 8.370 nan 0.000 0.525 11 I N 3.016 123.576 120.570 -0.017 0.000 2.587 11 I HA 0.044 4.215 4.170 0.001 0.000 0.284 11 I C -1.811 174.323 176.117 0.029 0.000 1.134 11 I CA -1.421 59.865 61.300 -0.023 0.000 1.410 11 I CB 0.454 38.446 38.000 -0.013 0.000 1.392 11 I HN -0.214 nan 8.210 nan 0.000 0.545 12 P HA 0.240 nan 4.420 nan 0.000 0.275 12 P C -0.679 176.735 177.300 0.191 0.000 1.228 12 P CA -0.455 62.703 63.100 0.097 0.000 0.786 12 P CB 0.916 32.672 31.700 0.094 0.000 0.927 13 A N 4.098 126.990 122.820 0.119 0.000 2.304 13 A HA 0.611 4.931 4.320 0.001 0.000 0.271 13 A C -2.148 175.482 177.584 0.076 0.000 1.091 13 A CA -1.321 50.769 52.037 0.089 0.000 0.812 13 A CB -1.093 17.931 19.000 0.041 0.000 1.056 13 A HN 0.419 nan 8.150 nan 0.000 0.489 14 P HA 0.169 nan 4.420 nan 0.000 0.274 14 P C -0.951 176.342 177.300 -0.011 0.000 1.231 14 P CA -0.268 62.807 63.100 -0.041 0.000 0.790 14 P CB 0.476 32.094 31.700 -0.136 0.000 0.951 15 D N 1.533 121.930 120.400 -0.005 0.000 2.435 15 D HA 0.190 4.830 4.640 0.001 0.000 0.230 15 D C 1.188 177.483 176.300 -0.009 0.000 1.215 15 D CA -0.145 53.855 54.000 0.001 0.000 0.947 15 D CB 0.320 41.124 40.800 0.008 0.000 1.048 15 D HN 0.268 nan 8.370 nan 0.000 0.512 16 A N 4.179 126.994 122.820 -0.008 0.000 1.972 16 A HA -0.180 4.140 4.320 0.001 0.000 0.219 16 A C 1.946 179.530 177.584 0.001 0.000 1.169 16 A CA 0.996 53.029 52.037 -0.007 0.000 0.635 16 A CB -0.241 18.756 19.000 -0.005 0.000 0.810 16 A HN 0.596 nan 8.150 nan 0.000 0.446 17 E N 0.387 120.589 120.200 0.004 0.000 2.047 17 E HA -0.132 4.219 4.350 0.001 0.000 0.191 17 E C 2.237 178.844 176.600 0.012 0.000 0.987 17 E CA 1.253 57.659 56.400 0.010 0.000 0.799 17 E CB -0.330 29.376 29.700 0.011 0.000 0.752 17 E HN 0.466 nan 8.360 nan 0.000 0.449 18 A N 1.036 123.860 122.820 0.006 0.000 1.902 18 A HA -0.169 4.152 4.320 0.001 0.000 0.217 18 A C 2.363 179.948 177.584 0.002 0.000 1.181 18 A CA 1.864 53.902 52.037 0.002 0.000 0.623 18 A CB -0.555 18.438 19.000 -0.010 0.000 0.818 18 A HN 0.297 nan 8.150 nan 0.000 0.443 19 M N -0.552 119.045 119.600 -0.005 0.000 2.117 19 M HA -0.135 4.345 4.480 0.001 0.000 0.262 19 M C 2.514 178.828 176.300 0.024 0.000 1.065 19 M CA 1.418 56.717 55.300 -0.002 0.000 1.114 19 M CB -0.420 32.172 32.600 -0.014 0.000 1.361 19 M HN 0.472 nan 8.290 nan 0.000 0.408 20 A N 0.382 123.217 122.820 0.024 0.000 1.902 20 A HA -0.139 4.181 4.320 0.001 0.000 0.217 20 A C 2.186 179.804 177.584 0.056 0.000 1.181 20 A CA 1.474 53.531 52.037 0.034 0.000 0.623 20 A CB -0.594 18.421 19.000 0.024 0.000 0.818 20 A HN 0.403 nan 8.150 nan 0.000 0.443 21 R N -1.208 119.328 120.500 0.060 0.000 2.096 21 R HA -0.091 4.249 4.340 0.001 0.000 0.235 21 R C 2.292 178.686 176.300 0.158 0.000 1.127 21 R CA 1.742 57.895 56.100 0.087 0.000 0.968 21 R CB -0.589 29.754 30.300 0.072 0.000 0.861 21 R HN 0.521 nan 8.270 nan 0.000 0.440 22 T N 0.524 115.177 114.554 0.164 0.000 2.708 22 T HA -0.198 4.152 4.350 0.001 0.000 0.266 22 T C 1.685 176.564 174.700 0.297 0.000 1.037 22 T CA 1.552 63.835 62.100 0.305 0.000 1.146 22 T CB -0.129 68.791 68.868 0.088 0.000 0.865 22 T HN 0.191 nan 8.240 nan 0.000 0.435 23 Q N 1.192 121.084 119.800 0.153 0.000 2.061 23 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 23 Q C 2.548 178.605 176.000 0.095 0.000 0.984 23 Q CA 2.829 58.698 55.803 0.110 0.000 0.846 23 Q CB -0.863 27.912 28.738 0.062 0.000 0.902 23 Q HN 0.632 nan 8.270 nan 0.000 0.421 24 Q N 0.177 120.031 119.800 0.090 0.000 2.096 24 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 24 Q C 2.081 178.114 176.000 0.055 0.000 0.982 24 Q CA 1.988 57.828 55.803 0.061 0.000 0.850 24 Q CB -1.473 27.300 28.738 0.059 0.000 0.901 24 Q HN 0.819 nan 8.270 nan 0.000 0.422 25 H N -0.297 118.762 119.070 -0.019 0.000 2.319 25 H HA -0.039 4.518 4.556 0.001 0.000 0.299 25 H C 2.198 177.425 175.328 -0.170 0.000 1.092 25 H CA 1.725 57.690 56.048 -0.138 0.000 1.302 25 H CB -0.025 29.568 29.762 -0.282 0.000 1.373 25 H HN 0.527 nan 8.280 nan 0.000 0.497 26 I N 1.011 121.531 120.570 -0.084 0.000 2.264 26 I HA -0.262 3.908 4.170 0.001 0.000 0.248 26 I C 1.951 177.999 176.117 -0.115 0.000 1.111 26 I CA 1.299 62.540 61.300 -0.098 0.000 1.382 26 I CB -0.216 37.833 38.000 0.081 0.000 1.060 26 I HN 0.231 nan 8.210 nan 0.000 0.418 27 D N 0.657 121.014 120.400 -0.072 0.000 2.219 27 D HA -0.097 4.544 4.640 0.001 0.000 0.205 27 D C 2.076 178.317 176.300 -0.097 0.000 0.970 27 D CA 1.338 55.301 54.000 -0.062 0.000 0.851 27 D CB -0.286 40.496 40.800 -0.029 0.000 0.943 27 D HN 0.405 nan 8.370 nan 0.000 0.488 28 G N -0.137 108.571 108.800 -0.153 0.000 2.985 28 G HA2 0.077 4.037 3.960 0.001 0.000 0.209 28 G HA3 0.077 4.037 3.960 0.001 0.000 0.209 28 G C 0.594 175.373 174.900 -0.202 0.000 1.165 28 G CA -0.224 44.779 45.100 -0.161 0.000 0.776 28 G HN 0.036 nan 8.290 nan 0.000 0.541 29 L N 0.310 121.391 121.223 -0.237 0.000 2.464 29 L HA 0.246 4.587 4.340 0.001 0.000 0.264 29 L C 0.815 177.610 176.870 -0.126 0.000 1.199 29 L CA -1.066 53.644 54.840 -0.217 0.000 0.818 29 L CB 0.585 42.504 42.059 -0.232 0.000 1.102 29 L HN -0.087 nan 8.230 nan 0.000 0.473 30 L N 3.351 124.513 121.223 -0.101 0.000 2.983 30 L HA 0.025 4.366 4.340 0.001 0.000 0.244 30 L C 0.374 177.214 176.870 -0.051 0.000 1.465 30 L CA 0.665 55.465 54.840 -0.066 0.000 1.147 30 L CB -2.000 40.027 42.059 -0.054 0.000 1.442 30 L HN 0.748 nan 8.230 nan 0.000 0.452 31 K N 0.489 120.859 120.400 -0.050 0.000 2.685 31 K HA 0.565 4.886 4.320 0.001 0.000 0.290 31 K C -3.143 173.437 176.600 -0.034 0.000 1.018 31 K CA -1.631 54.634 56.287 -0.037 0.000 0.860 31 K CB 0.731 33.211 32.500 -0.034 0.000 1.498 31 K HN -0.271 nan 8.250 nan 0.000 0.390 32 P HA 0.219 nan 4.420 nan 0.000 0.271 32 P C -2.538 174.750 177.300 -0.021 0.000 1.216 32 P CA -1.059 62.029 63.100 -0.021 0.000 0.771 32 P CB -0.230 31.461 31.700 -0.014 0.000 0.864 33 P HA 0.031 nan 4.420 nan 0.000 0.265 33 P C 1.098 178.392 177.300 -0.010 0.000 1.193 33 P CA 1.134 64.223 63.100 -0.019 0.000 0.765 33 P CB 0.101 31.790 31.700 -0.018 0.000 0.823 34 G N 2.653 111.449 108.800 -0.006 0.000 2.189 34 G HA2 -0.336 3.624 3.960 0.001 0.000 0.267 34 G HA3 -0.336 3.624 3.960 0.001 0.000 0.267 34 G C 1.231 176.132 174.900 0.003 0.000 0.975 34 G CA 0.710 45.812 45.100 0.002 0.000 0.644 34 G HN 0.606 nan 8.290 nan 0.000 0.537 35 S N -1.028 114.670 115.700 -0.003 0.000 2.442 35 S HA 0.156 4.626 4.470 0.001 0.000 0.236 35 S C 1.796 176.397 174.600 0.001 0.000 1.007 35 S CA 1.363 59.562 58.200 -0.002 0.000 0.965 35 S CB -0.014 63.182 63.200 -0.007 0.000 0.773 35 S HN 0.393 nan 8.310 nan 0.000 0.504 36 L N 1.935 123.159 121.223 0.002 0.000 2.611 36 L HA 0.388 4.728 4.340 0.001 0.000 0.229 36 L C 1.793 178.670 176.870 0.012 0.000 1.137 36 L CA 0.265 55.108 54.840 0.005 0.000 0.901 36 L CB -1.185 40.876 42.059 0.004 0.000 1.098 36 L HN 0.517 nan 8.230 nan 0.000 0.456 37 G N 0.990 109.801 108.800 0.018 0.000 2.698 37 G HA2 -0.464 3.497 3.960 0.001 0.000 0.346 37 G HA3 -0.464 3.497 3.960 0.001 0.000 0.346 37 G C 1.477 176.401 174.900 0.041 0.000 1.287 37 G CA 0.831 45.948 45.100 0.029 0.000 0.990 37 G HN 0.393 nan 8.290 nan 0.000 0.545 38 R N -0.296 120.241 120.500 0.062 0.000 2.200 38 R HA 0.010 4.350 4.340 0.001 0.000 0.234 38 R C 2.628 178.950 176.300 0.036 0.000 1.127 38 R CA 1.240 57.399 56.100 0.098 0.000 0.989 38 R CB -0.375 30.055 30.300 0.217 0.000 0.869 38 R HN 0.321 nan 8.270 nan 0.000 0.459 39 L N 1.473 122.691 121.223 -0.008 0.000 2.201 39 L HA -0.121 4.220 4.340 0.001 0.000 0.212 39 L C 1.763 178.638 176.870 0.008 0.000 1.105 39 L CA 1.715 56.533 54.840 -0.036 0.000 0.775 39 L CB -0.197 41.844 42.059 -0.030 0.000 0.913 39 L HN 0.140 nan 8.230 nan 0.000 0.440 40 E N -1.515 118.702 120.200 0.028 0.000 2.076 40 E HA -0.140 4.211 4.350 0.001 0.000 0.190 40 E C 1.979 178.608 176.600 0.049 0.000 0.979 40 E CA 1.462 57.891 56.400 0.048 0.000 0.807 40 E CB -0.212 29.513 29.700 0.042 0.000 0.761 40 E HN 0.605 nan 8.360 nan 0.000 0.454 41 T N 0.605 115.187 114.554 0.047 0.000 2.867 41 T HA -0.141 4.210 4.350 0.001 0.000 0.268 41 T C 1.997 176.724 174.700 0.046 0.000 1.057 41 T CA 0.713 62.841 62.100 0.047 0.000 1.136 41 T CB -0.242 68.660 68.868 0.057 0.000 0.874 41 T HN 0.011 nan 8.240 nan 0.000 0.466 42 L N 2.016 123.270 121.223 0.052 0.000 2.017 42 L HA 0.229 4.570 4.340 0.001 0.000 0.208 42 L C 2.859 179.732 176.870 0.006 0.000 1.073 42 L CA 1.830 56.697 54.840 0.045 0.000 0.745 42 L CB -1.354 40.708 42.059 0.006 0.000 0.894 42 L HN 0.334 nan 8.230 nan 0.000 0.432 43 A N -1.087 121.733 122.820 -0.002 0.000 1.908 43 A HA -0.168 4.153 4.320 0.001 0.000 0.218 43 A C 2.269 179.801 177.584 -0.087 0.000 1.181 43 A CA 2.137 54.148 52.037 -0.044 0.000 0.627 43 A CB -1.152 17.864 19.000 0.027 0.000 0.818 43 A HN 0.329 nan 8.150 nan 0.000 0.445 44 V N 0.083 119.981 119.914 -0.026 0.000 2.427 44 V HA -0.284 3.837 4.120 0.001 0.000 0.248 44 V C 2.706 178.771 176.094 -0.048 0.000 1.051 44 V CA 2.193 64.475 62.300 -0.030 0.000 1.048 44 V CB -0.742 31.089 31.823 0.012 0.000 0.666 44 V HN 0.805 nan 8.190 nan 0.000 0.456 45 Q N -0.161 119.619 119.800 -0.034 0.000 2.050 45 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 45 Q C 2.280 178.244 176.000 -0.059 0.000 0.980 45 Q CA 1.830 57.606 55.803 -0.045 0.000 0.840 45 Q CB -0.162 28.564 28.738 -0.020 0.000 0.898 45 Q HN 0.595 nan 8.270 nan 0.000 0.424 46 L N 0.445 121.638 121.223 -0.049 0.000 2.046 46 L HA -0.170 4.171 4.340 0.001 0.000 0.208 46 L C 2.623 179.448 176.870 -0.075 0.000 1.077 46 L CA 1.074 55.886 54.840 -0.048 0.000 0.747 46 L CB -0.593 41.432 42.059 -0.056 0.000 0.896 46 L HN 0.317 nan 8.230 nan 0.000 0.432 47 A N 0.114 122.858 122.820 -0.126 0.000 1.978 47 A HA -0.139 4.181 4.320 0.001 0.000 0.220 47 A C 2.291 179.831 177.584 -0.073 0.000 1.170 47 A CA 1.662 53.615 52.037 -0.141 0.000 0.636 47 A CB -1.088 17.790 19.000 -0.202 0.000 0.810 47 A HN 0.466 nan 8.150 nan 0.000 0.448 48 G N -1.096 107.666 108.800 -0.064 0.000 2.744 48 G HA2 0.176 4.136 3.960 0.001 0.000 0.211 48 G HA3 0.176 4.136 3.960 0.001 0.000 0.211 48 G C 0.685 175.568 174.900 -0.028 0.000 1.143 48 G CA -0.039 45.030 45.100 -0.052 0.000 0.788 48 G HN 0.497 nan 8.290 nan 0.000 0.534 49 M N 1.360 120.963 119.600 0.004 0.000 2.156 49 M HA 0.196 4.676 4.480 0.001 0.000 0.345 49 M C -1.609 174.771 176.300 0.134 0.000 1.398 49 M CA -1.713 53.668 55.300 0.135 0.000 1.148 49 M CB 1.665 34.384 32.600 0.198 0.000 1.663 49 M HN -0.156 nan 8.290 nan 0.000 0.464 50 P HA -0.144 nan 4.420 nan 0.000 0.217 50 P C 1.344 178.684 177.300 0.067 0.000 1.148 50 P CA 1.353 64.509 63.100 0.094 0.000 0.828 50 P CB -0.038 31.716 31.700 0.091 0.000 0.783 51 G N -1.084 107.764 108.800 0.080 0.000 2.598 51 G HA2 -0.122 3.838 3.960 0.001 0.000 0.215 51 G HA3 -0.122 3.838 3.960 0.001 0.000 0.215 51 G C 1.093 176.016 174.900 0.038 0.000 1.131 51 G CA 0.143 45.272 45.100 0.049 0.000 0.785 51 G HN 0.177 nan 8.290 nan 0.000 0.539 52 L N 0.419 121.667 121.223 0.042 0.000 2.592 52 L HA 0.266 4.607 4.340 0.001 0.000 0.227 52 L C 0.626 177.499 176.870 0.005 0.000 1.127 52 L CA -0.268 54.583 54.840 0.017 0.000 0.884 52 L CB -0.735 41.332 42.059 0.012 0.000 1.065 52 L HN 0.198 nan 8.230 nan 0.000 0.457 53 N N 0.081 118.787 118.700 0.011 0.000 2.754 53 N HA -0.196 4.544 4.740 0.001 0.000 0.248 53 N C 1.136 176.647 175.510 0.002 0.000 1.093 53 N CA 0.971 54.025 53.050 0.007 0.000 0.699 53 N CB -1.766 36.724 38.487 0.005 0.000 1.016 53 N HN 0.435 nan 8.380 nan 0.000 0.552 54 G N -2.065 106.731 108.800 -0.007 0.000 2.155 54 G HA2 -0.283 3.678 3.960 0.001 0.000 0.257 54 G HA3 -0.283 3.678 3.960 0.001 0.000 0.257 54 G C 0.107 174.972 174.900 -0.058 0.000 0.983 54 G CA 1.212 46.300 45.100 -0.020 0.000 0.676 54 G HN 1.003 nan 8.290 nan 0.000 0.528 55 T N -0.311 114.191 114.554 -0.085 0.000 2.853 55 T HA 0.637 4.988 4.350 0.001 0.000 0.311 55 T C -3.147 171.433 174.700 -0.200 0.000 1.307 55 T CA -0.960 61.021 62.100 -0.198 0.000 1.019 55 T CB 2.409 71.278 68.868 0.002 0.000 1.264 55 T HN -0.045 nan 8.240 nan 0.000 0.497 56 P HA 0.314 nan 4.420 nan 0.000 0.275 56 P C -1.160 176.164 177.300 0.040 0.000 1.276 56 P CA -0.008 62.968 63.100 -0.206 0.000 0.782 56 P CB 0.301 31.796 31.700 -0.342 0.000 0.851 57 Q N 2.242 122.052 119.800 0.015 0.000 2.389 57 Q HA 0.556 4.897 4.340 0.001 0.000 0.277 57 Q C -1.801 174.192 176.000 -0.012 0.000 1.082 57 Q CA -0.968 54.842 55.803 0.012 0.000 0.810 57 Q CB 2.664 31.396 28.738 -0.010 0.000 1.374 57 Q HN 0.118 nan 8.270 nan 0.000 0.422 58 V N 2.701 122.601 119.914 -0.023 0.000 2.482 58 V HA 0.517 4.637 4.120 0.001 0.000 0.295 58 V C 0.390 176.456 176.094 -0.048 0.000 1.026 58 V CA -0.213 62.066 62.300 -0.034 0.000 0.856 58 V CB 1.188 32.997 31.823 -0.023 0.000 1.001 58 V HN 0.970 nan 8.190 nan 0.000 0.424 59 G N 3.644 112.406 108.800 -0.063 0.000 3.226 59 G HA2 0.306 4.267 3.960 0.001 0.000 0.190 59 G HA3 0.306 4.267 3.960 0.001 0.000 0.190 59 G C -0.028 174.830 174.900 -0.070 0.000 1.988 59 G CA -0.134 44.927 45.100 -0.064 0.000 0.859 59 G HN 0.549 nan 8.290 nan 0.000 0.631 60 E N 0.632 120.779 120.200 -0.088 0.000 2.319 60 E HA 0.498 4.849 4.350 0.001 0.000 0.268 60 E C -0.917 175.598 176.600 -0.143 0.000 1.050 60 E CA -0.117 56.230 56.400 -0.089 0.000 0.878 60 E CB 1.790 31.447 29.700 -0.070 0.000 1.066 60 E HN 0.151 nan 8.360 nan 0.000 0.406 61 K N 0.258 120.593 120.400 -0.107 0.000 2.324 61 K HA 0.701 5.021 4.320 0.001 0.000 0.253 61 K C -1.090 175.469 176.600 -0.069 0.000 0.932 61 K CA -0.555 55.659 56.287 -0.121 0.000 0.799 61 K CB 2.275 34.742 32.500 -0.055 0.000 1.154 61 K HN 0.537 nan 8.250 nan 0.000 0.425 62 A N 1.676 124.443 122.820 -0.090 0.000 2.422 62 A HA 0.655 4.975 4.320 0.001 0.000 0.302 62 A C -1.337 176.330 177.584 0.139 0.000 1.041 62 A CA -0.732 51.343 52.037 0.064 0.000 0.708 62 A CB 1.281 20.302 19.000 0.034 0.000 1.257 62 A HN 0.390 nan 8.150 nan 0.000 0.414 63 V N 2.737 122.766 119.914 0.190 0.000 2.384 63 V HA 0.414 4.534 4.120 0.001 0.000 0.287 63 V C -0.884 175.341 176.094 0.218 0.000 1.020 63 V CA -0.415 61.994 62.300 0.181 0.000 0.850 63 V CB 1.145 33.048 31.823 0.134 0.000 0.987 63 V HN 0.696 nan 8.190 nan 0.000 0.436 64 L N 6.095 127.436 121.223 0.196 0.000 2.265 64 L HA 0.488 4.829 4.340 0.001 0.000 0.289 64 L C -0.104 176.840 176.870 0.123 0.000 1.033 64 L CA 0.077 55.025 54.840 0.180 0.000 0.814 64 L CB 1.674 43.821 42.059 0.147 0.000 1.203 64 L HN 0.422 nan 8.230 nan 0.000 0.423 65 V N 4.799 124.780 119.914 0.112 0.000 2.350 65 V HA 0.426 4.547 4.120 0.001 0.000 0.276 65 V C 0.179 176.304 176.094 0.052 0.000 1.028 65 V CA -0.653 61.694 62.300 0.077 0.000 0.860 65 V CB 1.301 33.168 31.823 0.073 0.000 0.990 65 V HN 0.560 nan 8.190 nan 0.000 0.453 66 M N 4.524 124.151 119.600 0.045 0.000 2.063 66 M HA 0.370 4.850 4.480 0.001 0.000 0.348 66 M C -0.519 175.809 176.300 0.047 0.000 1.180 66 M CA -0.062 55.258 55.300 0.032 0.000 1.059 66 M CB 0.505 33.125 32.600 0.033 0.000 1.544 66 M HN 0.516 nan 8.290 nan 0.000 0.447 67 C N 3.092 122.412 119.300 0.034 0.000 2.355 67 C HA 1.001 5.462 4.460 0.001 0.000 0.332 67 C C 0.401 175.418 174.990 0.046 0.000 1.255 67 C CA -0.486 58.558 59.018 0.043 0.000 1.792 67 C CB 0.853 28.607 27.740 0.023 0.000 2.300 67 C HN 0.983 nan 8.230 nan 0.000 0.515 68 A N 2.493 125.349 122.820 0.059 0.000 2.590 68 A HA 0.635 4.955 4.320 0.001 0.000 0.294 68 A C -1.776 175.797 177.584 -0.017 0.000 1.046 68 A CA -0.507 51.551 52.037 0.034 0.000 0.684 68 A CB 0.808 19.845 19.000 0.062 0.000 1.279 68 A HN 0.759 nan 8.150 nan 0.000 0.415 69 D N 0.802 121.167 120.400 -0.058 0.000 2.326 69 D HA 0.533 5.173 4.640 0.001 0.000 0.251 69 D C -0.818 175.342 176.300 -0.232 0.000 1.023 69 D CA 0.069 54.052 54.000 -0.028 0.000 0.966 69 D CB 0.904 41.691 40.800 -0.021 0.000 1.156 69 D HN 0.569 nan 8.370 nan 0.000 0.494 70 H N -0.559 118.523 119.070 0.020 0.000 2.600 70 H HA 0.248 4.805 4.556 0.001 0.000 0.357 70 H C 0.899 176.271 175.328 0.074 0.000 1.106 70 H CA -0.680 55.374 56.048 0.009 0.000 1.193 70 H CB 2.189 31.968 29.762 0.028 0.000 1.594 70 H HN 0.577 nan 8.280 nan 0.000 0.526 71 G N 1.440 110.315 108.800 0.125 0.000 2.448 71 G HA2 -0.200 3.760 3.960 0.001 0.000 0.219 71 G HA3 -0.200 3.760 3.960 0.001 0.000 0.219 71 G C 1.438 176.440 174.900 0.170 0.000 1.127 71 G CA 0.591 45.769 45.100 0.130 0.000 0.766 71 G HN 0.456 nan 8.290 nan 0.000 0.552 72 V N 1.386 121.391 119.914 0.152 0.000 3.026 72 V HA -0.077 4.043 4.120 0.001 0.000 0.265 72 V C 2.134 178.284 176.094 0.093 0.000 1.121 72 V CA 1.592 63.948 62.300 0.093 0.000 1.142 72 V CB -0.447 31.403 31.823 0.044 0.000 0.730 72 V HN 0.706 nan 8.190 nan 0.000 0.503 73 W N 1.072 122.389 121.300 0.029 0.000 2.342 73 W HA -0.214 4.447 4.660 0.001 0.000 0.297 73 W C 1.510 178.036 176.519 0.011 0.000 1.213 73 W CA 1.764 59.121 57.345 0.020 0.000 1.251 73 W CB -0.613 28.871 29.460 0.039 0.000 1.136 73 W HN 0.414 nan 8.180 nan 0.000 0.526 74 D N 0.861 121.278 120.400 0.028 0.000 2.354 74 D HA -0.164 4.477 4.640 0.001 0.000 0.216 74 D C 1.595 177.793 176.300 -0.170 0.000 0.970 74 D CA 1.193 55.167 54.000 -0.045 0.000 0.905 74 D CB -0.403 40.473 40.800 0.128 0.000 0.903 74 D HN 0.349 nan 8.370 nan 0.000 0.508 75 E N -0.197 119.894 120.200 -0.182 0.000 2.489 75 E HA 0.132 4.482 4.350 0.001 0.000 0.193 75 E C 1.290 177.762 176.600 -0.214 0.000 1.057 75 E CA 0.274 56.583 56.400 -0.152 0.000 0.866 75 E CB 0.200 29.845 29.700 -0.092 0.000 0.916 75 E HN 0.271 nan 8.360 nan 0.000 0.500 76 G N 1.733 110.314 108.800 -0.365 0.000 2.176 76 G HA2 -0.313 3.647 3.960 0.001 0.000 0.252 76 G HA3 -0.313 3.647 3.960 0.001 0.000 0.252 76 G C 0.983 175.709 174.900 -0.289 0.000 1.024 76 G CA 0.529 45.412 45.100 -0.362 0.000 0.755 76 G HN 0.337 nan 8.290 nan 0.000 0.507 77 V N -3.805 115.935 119.914 -0.290 0.000 3.608 77 V HA 0.740 4.861 4.120 0.001 0.000 0.269 77 V C 1.016 177.017 176.094 -0.155 0.000 1.245 77 V CA 1.105 63.300 62.300 -0.176 0.000 1.138 77 V CB 0.203 31.956 31.823 -0.117 0.000 0.841 77 V HN 1.884 nan 8.190 nan 0.000 0.451 78 A N 0.265 122.935 122.820 -0.249 0.000 2.398 78 A HA 0.693 5.013 4.320 0.001 0.000 0.301 78 A C 0.375 177.886 177.584 -0.122 0.000 1.041 78 A CA 0.180 52.152 52.037 -0.108 0.000 0.711 78 A CB 2.057 21.121 19.000 0.107 0.000 1.240 78 A HN 0.924 nan 8.150 nan 0.000 0.420 79 V N 0.056 119.974 119.914 0.005 0.000 3.129 79 V HA 0.095 4.216 4.120 0.001 0.000 0.259 79 V C 0.704 176.895 176.094 0.163 0.000 1.116 79 V CA 1.202 63.528 62.300 0.042 0.000 1.127 79 V CB -0.828 31.009 31.823 0.023 0.000 0.742 79 V HN 0.596 nan 8.190 nan 0.000 0.474 80 S N 2.546 118.389 115.700 0.239 0.000 2.545 80 S HA 0.493 4.964 4.470 0.001 0.000 0.275 80 S C -2.422 172.390 174.600 0.353 0.000 1.299 80 S CA -0.840 57.500 58.200 0.234 0.000 1.048 80 S CB 0.607 63.899 63.200 0.153 0.000 0.938 80 S HN 0.336 nan 8.310 nan 0.000 0.496 81 P HA 0.086 nan 4.420 nan 0.000 0.267 81 P C 0.795 177.914 177.300 -0.303 0.000 1.200 81 P CA -0.235 62.892 63.100 0.045 0.000 0.772 81 P CB 0.511 32.219 31.700 0.014 0.000 0.855 82 K N 1.717 121.613 120.400 -0.840 0.000 2.074 82 K HA -0.175 4.146 4.320 0.001 0.000 0.209 82 K C 1.629 177.997 176.600 -0.387 0.000 1.048 82 K CA 1.685 57.433 56.287 -0.899 0.000 0.926 82 K CB -0.476 31.343 32.500 -1.135 0.000 0.713 82 K HN 0.376 nan 8.250 nan 0.000 0.444 83 I N 0.500 120.913 120.570 -0.262 0.000 2.530 83 I HA -0.236 3.935 4.170 0.001 0.000 0.257 83 I C 2.039 178.101 176.117 -0.093 0.000 1.179 83 I CA 0.750 61.965 61.300 -0.143 0.000 1.440 83 I CB -0.532 37.408 38.000 -0.100 0.000 1.087 83 I HN -0.140 nan 8.210 nan 0.000 0.440 84 V N 0.676 120.539 119.914 -0.086 0.000 2.469 84 V HA -0.312 3.809 4.120 0.001 0.000 0.251 84 V C 2.516 178.593 176.094 -0.028 0.000 1.064 84 V CA 2.496 64.773 62.300 -0.038 0.000 1.066 84 V CB -1.396 30.421 31.823 -0.011 0.000 0.667 84 V HN 0.528 nan 8.190 nan 0.000 0.461 85 T N 0.655 115.184 114.554 -0.041 0.000 2.652 85 T HA -0.217 4.133 4.350 0.001 0.000 0.267 85 T C 2.109 176.799 174.700 -0.016 0.000 1.039 85 T CA 1.850 63.941 62.100 -0.014 0.000 1.153 85 T CB -0.494 68.367 68.868 -0.012 0.000 0.863 85 T HN 0.603 nan 8.240 nan 0.000 0.428 86 A N 0.978 123.778 122.820 -0.034 0.000 1.902 86 A HA -0.014 4.306 4.320 0.001 0.000 0.217 86 A C 2.333 179.904 177.584 -0.021 0.000 1.181 86 A CA 1.225 53.245 52.037 -0.029 0.000 0.623 86 A CB -0.820 18.156 19.000 -0.039 0.000 0.818 86 A HN 0.520 nan 8.150 nan 0.000 0.443 87 I N -0.850 119.706 120.570 -0.023 0.000 2.127 87 I HA -0.285 3.886 4.170 0.001 0.000 0.241 87 I C 2.794 178.907 176.117 -0.006 0.000 1.075 87 I CA 1.408 62.700 61.300 -0.015 0.000 1.334 87 I CB -0.388 37.603 38.000 -0.014 0.000 1.040 87 I HN 0.311 nan 8.210 nan 0.000 0.405 88 Q N 0.551 120.350 119.800 -0.002 0.000 2.124 88 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 88 Q C 2.366 178.371 176.000 0.007 0.000 0.977 88 Q CA 1.827 57.634 55.803 0.006 0.000 0.850 88 Q CB -0.381 28.364 28.738 0.013 0.000 0.901 88 Q HN 0.577 nan 8.270 nan 0.000 0.429 89 A N 0.570 123.392 122.820 0.004 0.000 1.933 89 A HA -0.098 4.223 4.320 0.001 0.000 0.218 89 A C 2.275 179.859 177.584 0.000 0.000 1.175 89 A CA 1.858 53.898 52.037 0.004 0.000 0.628 89 A CB -0.595 18.405 19.000 0.001 0.000 0.814 89 A HN 0.372 nan 8.150 nan 0.000 0.444 90 A N 0.234 123.052 122.820 -0.004 0.000 1.898 90 A HA -0.174 4.147 4.320 0.001 0.000 0.216 90 A C 1.879 179.462 177.584 -0.002 0.000 1.181 90 A CA 1.679 53.713 52.037 -0.005 0.000 0.620 90 A CB -0.619 18.377 19.000 -0.008 0.000 0.819 90 A HN 0.519 nan 8.150 nan 0.000 0.442 91 N N -0.098 118.603 118.700 0.000 0.000 2.205 91 N HA -0.137 4.603 4.740 0.001 0.000 0.186 91 N C 1.604 177.117 175.510 0.004 0.000 1.015 91 N CA 1.436 54.488 53.050 0.003 0.000 0.862 91 N CB -0.404 38.086 38.487 0.005 0.000 0.986 91 N HN 0.412 nan 8.380 nan 0.000 0.429 92 M N 0.289 119.893 119.600 0.006 0.000 2.202 92 M HA -0.089 4.391 4.480 0.001 0.000 0.262 92 M C 1.950 178.251 176.300 0.002 0.000 1.063 92 M CA 1.370 56.676 55.300 0.009 0.000 1.097 92 M CB -1.491 31.118 32.600 0.015 0.000 1.382 92 M HN 0.267 nan 8.290 nan 0.000 0.413 93 T N -1.561 112.991 114.554 -0.002 0.000 3.072 93 T HA -0.035 4.316 4.350 0.001 0.000 0.266 93 T C 1.555 176.250 174.700 -0.007 0.000 1.127 93 T CA 0.516 62.612 62.100 -0.008 0.000 1.107 93 T CB -0.179 68.684 68.868 -0.010 0.000 0.910 93 T HN 0.488 nan 8.240 nan 0.000 0.513 94 R N 0.581 121.079 120.500 -0.003 0.000 2.362 94 R HA 0.400 4.740 4.340 0.001 0.000 0.227 94 R C 1.697 177.996 176.300 -0.001 0.000 0.905 94 R CA 0.297 56.396 56.100 -0.003 0.000 1.067 94 R CB -0.047 30.252 30.300 -0.002 0.000 1.078 94 R HN 0.451 nan 8.270 nan 0.000 0.516 95 G N 2.081 110.882 108.800 0.001 0.000 2.176 95 G HA2 -0.309 3.651 3.960 0.001 0.000 0.252 95 G HA3 -0.309 3.651 3.960 0.001 0.000 0.252 95 G C 0.703 175.607 174.900 0.006 0.000 1.024 95 G CA 0.892 45.994 45.100 0.003 0.000 0.755 95 G HN 0.461 nan 8.290 nan 0.000 0.507 96 T N -2.305 112.253 114.554 0.006 0.000 3.069 96 T HA 0.400 4.750 4.350 0.001 0.000 0.252 96 T C 1.329 176.034 174.700 0.010 0.000 1.053 96 T CA 1.136 63.240 62.100 0.007 0.000 0.964 96 T CB 0.432 69.303 68.868 0.006 0.000 1.005 96 T HN 1.247 nan 8.240 nan 0.000 0.532 97 T N -1.334 113.227 114.554 0.012 0.000 2.824 97 T HA 0.576 4.926 4.350 0.001 0.000 0.277 97 T C 1.802 176.511 174.700 0.016 0.000 0.975 97 T CA -0.044 62.065 62.100 0.015 0.000 0.966 97 T CB 0.986 69.864 68.868 0.018 0.000 1.054 97 T HN 0.078 nan 8.240 nan 0.000 0.533 98 G N 0.026 108.836 108.800 0.016 0.000 2.459 98 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 98 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 98 G C 1.462 176.372 174.900 0.017 0.000 1.183 98 G CA 0.954 46.062 45.100 0.014 0.000 0.776 98 G HN 0.646 nan 8.290 nan 0.000 0.552 99 V N 0.310 120.238 119.914 0.023 0.000 2.407 99 V HA -0.205 3.915 4.120 0.001 0.000 0.248 99 V C 3.051 179.164 176.094 0.030 0.000 1.055 99 V CA 1.638 63.956 62.300 0.030 0.000 1.049 99 V CB -0.639 31.209 31.823 0.042 0.000 0.662 99 V HN 0.518 nan 8.190 nan 0.000 0.455 100 C N -0.619 118.696 119.300 0.026 0.000 2.436 100 C HA -0.129 4.331 4.460 0.001 0.000 0.277 100 C C 2.757 177.758 174.990 0.018 0.000 1.241 100 C CA 1.076 60.108 59.018 0.022 0.000 1.721 100 C CB -0.823 26.926 27.740 0.016 0.000 2.043 100 C HN 0.440 nan 8.230 nan 0.000 0.472 101 V N 0.948 120.871 119.914 0.016 0.000 2.287 101 V HA -0.228 3.892 4.120 0.001 0.000 0.248 101 V C 2.302 178.405 176.094 0.015 0.000 1.053 101 V CA 1.968 64.275 62.300 0.013 0.000 1.027 101 V CB -0.623 31.206 31.823 0.011 0.000 0.646 101 V HN 0.553 nan 8.190 nan 0.000 0.447 102 L N -0.232 121.001 121.223 0.016 0.000 2.093 102 L HA -0.090 4.251 4.340 0.001 0.000 0.208 102 L C 2.694 179.578 176.870 0.023 0.000 1.085 102 L CA 1.317 56.168 54.840 0.017 0.000 0.755 102 L CB -0.777 41.290 42.059 0.014 0.000 0.904 102 L HN 0.359 nan 8.230 nan 0.000 0.435 103 A N 0.283 123.120 122.820 0.028 0.000 1.873 103 A HA -0.135 4.185 4.320 0.001 0.000 0.215 103 A C 2.569 180.167 177.584 0.024 0.000 1.186 103 A CA 1.598 53.654 52.037 0.032 0.000 0.616 103 A CB -0.700 18.325 19.000 0.042 0.000 0.823 103 A HN 0.365 nan 8.150 nan 0.000 0.442 104 A N -1.132 121.700 122.820 0.019 0.000 1.908 104 A HA -0.247 4.073 4.320 0.001 0.000 0.218 104 A C 2.128 179.720 177.584 0.013 0.000 1.181 104 A CA 2.230 54.275 52.037 0.014 0.000 0.627 104 A CB -0.557 18.449 19.000 0.011 0.000 0.818 104 A HN 0.493 nan 8.150 nan 0.000 0.445 105 Q N -0.325 119.484 119.800 0.014 0.000 2.135 105 Q HA -0.067 4.273 4.340 0.001 0.000 0.204 105 Q C 1.864 177.872 176.000 0.014 0.000 0.981 105 Q CA 2.069 57.880 55.803 0.013 0.000 0.856 105 Q CB -0.548 28.198 28.738 0.015 0.000 0.902 105 Q HN 0.609 nan 8.270 nan 0.000 0.425 106 A N -1.588 121.243 122.820 0.017 0.000 2.275 106 A HA 0.448 4.769 4.320 0.001 0.000 0.212 106 A C 1.278 178.869 177.584 0.012 0.000 1.201 106 A CA 0.648 52.695 52.037 0.017 0.000 0.843 106 A CB -0.426 18.587 19.000 0.023 0.000 0.873 106 A HN 0.515 nan 8.150 nan 0.000 0.492 107 G N -1.452 107.355 108.800 0.011 0.000 2.176 107 G HA2 0.101 4.061 3.960 0.001 0.000 0.252 107 G HA3 0.101 4.061 3.960 0.001 0.000 0.252 107 G C 0.287 175.191 174.900 0.007 0.000 1.024 107 G CA 0.495 45.599 45.100 0.007 0.000 0.755 107 G HN 1.571 nan 8.290 nan 0.000 0.507 108 A N -1.083 121.747 122.820 0.017 0.000 2.320 108 A HA 1.026 5.347 4.320 0.001 0.000 0.334 108 A C 0.257 177.865 177.584 0.041 0.000 1.147 108 A CA 0.645 52.697 52.037 0.025 0.000 0.820 108 A CB 1.159 20.179 19.000 0.033 0.000 1.218 108 A HN 1.708 nan 8.150 nan 0.000 0.482 109 K N 0.614 121.054 120.400 0.067 0.000 2.159 109 K HA 0.639 4.960 4.320 0.001 0.000 0.266 109 K C -0.697 175.990 176.600 0.145 0.000 0.975 109 K CA -0.541 55.792 56.287 0.077 0.000 0.865 109 K CB 1.187 33.729 32.500 0.070 0.000 1.087 109 K HN 0.880 nan 8.250 nan 0.000 0.446 110 V N 4.127 124.089 119.914 0.079 0.000 2.432 110 V HA 0.266 4.386 4.120 0.001 0.000 0.275 110 V C -0.070 176.063 176.094 0.066 0.000 1.043 110 V CA -0.661 61.707 62.300 0.112 0.000 0.925 110 V CB 0.702 32.563 31.823 0.064 0.000 0.985 110 V HN 0.888 nan 8.190 nan 0.000 0.466 111 H N 3.529 122.658 119.070 0.097 0.000 2.595 111 H HA 0.377 4.934 4.556 0.001 0.000 0.313 111 H C -0.786 174.586 175.328 0.072 0.000 1.023 111 H CA -0.526 55.591 56.048 0.115 0.000 1.218 111 H CB 1.914 31.801 29.762 0.209 0.000 1.403 111 H HN 0.432 nan 8.280 nan 0.000 0.477 112 V N 6.452 126.425 119.914 0.100 0.000 2.406 112 V HA 0.216 4.337 4.120 0.001 0.000 0.272 112 V C 0.514 176.621 176.094 0.021 0.000 1.043 112 V CA -0.310 62.023 62.300 0.055 0.000 0.915 112 V CB 0.678 32.516 31.823 0.024 0.000 0.988 112 V HN 0.546 nan 8.190 nan 0.000 0.466 113 I N 3.694 124.261 120.570 -0.004 0.000 2.436 113 I HA 0.366 4.536 4.170 0.001 0.000 0.289 113 I C -0.427 175.657 176.117 -0.056 0.000 1.010 113 I CA -0.429 60.830 61.300 -0.068 0.000 1.098 113 I CB 1.944 39.858 38.000 -0.144 0.000 1.266 113 I HN 0.488 nan 8.210 nan 0.000 0.434 114 D N 5.982 126.342 120.400 -0.067 0.000 2.339 114 D HA 0.187 4.828 4.640 0.001 0.000 0.241 114 D C 0.647 176.897 176.300 -0.084 0.000 1.183 114 D CA -0.229 53.737 54.000 -0.057 0.000 0.859 114 D CB 1.543 42.311 40.800 -0.053 0.000 1.067 114 D HN 0.364 nan 8.370 nan 0.000 0.484 115 V N 1.556 121.432 119.914 -0.064 0.000 3.578 115 V HA 0.565 4.685 4.120 0.001 0.000 0.290 115 V C 0.926 176.924 176.094 -0.160 0.000 1.376 115 V CA 0.387 62.623 62.300 -0.107 0.000 1.083 115 V CB 0.252 32.045 31.823 -0.050 0.000 0.911 115 V HN 0.622 nan 8.190 nan 0.000 0.433 116 G N 0.730 109.498 108.800 -0.054 0.000 4.047 116 G HA2 0.187 4.148 3.960 0.001 0.000 0.230 116 G HA3 0.187 4.148 3.960 0.001 0.000 0.230 116 G C -0.478 174.462 174.900 0.068 0.000 3.044 116 G CA -0.588 44.520 45.100 0.014 0.000 0.881 116 G HN 0.325 nan 8.290 nan 0.000 0.377 117 I N 0.829 121.402 120.570 0.006 0.000 2.529 117 I HA 0.169 4.340 4.170 0.001 0.000 0.284 117 I C 0.136 176.248 176.117 -0.009 0.000 1.082 117 I CA -0.256 61.043 61.300 -0.002 0.000 1.406 117 I CB 1.230 39.222 38.000 -0.014 0.000 1.405 117 I HN 0.074 nan 8.210 nan 0.000 0.548 118 D N 6.298 126.687 120.400 -0.019 0.000 2.619 118 D HA 0.543 5.184 4.640 0.001 0.000 0.224 118 D C -0.469 175.806 176.300 -0.042 0.000 1.133 118 D CA 0.158 54.142 54.000 -0.027 0.000 1.017 118 D CB 0.017 40.794 40.800 -0.037 0.000 1.077 118 D HN 0.639 nan 8.370 nan 0.000 0.503 119 A N 1.949 124.748 122.820 -0.034 0.000 2.540 119 A HA 0.426 4.746 4.320 0.001 0.000 0.291 119 A C -0.451 177.115 177.584 -0.029 0.000 1.083 119 A CA -0.854 51.162 52.037 -0.035 0.000 0.650 119 A CB 0.611 19.588 19.000 -0.040 0.000 1.292 119 A HN 0.244 nan 8.150 nan 0.000 0.435 120 E N 0.762 120.946 120.200 -0.027 0.000 2.409 120 E HA 0.344 4.694 4.350 0.001 0.000 0.257 120 E C -2.151 174.433 176.600 -0.026 0.000 1.150 120 E CA -1.177 55.208 56.400 -0.025 0.000 0.942 120 E CB 0.131 29.818 29.700 -0.021 0.000 0.979 120 E HN 0.373 nan 8.360 nan 0.000 0.447 121 P HA 0.045 nan 4.420 nan 0.000 0.269 121 P C -0.725 176.561 177.300 -0.023 0.000 1.209 121 P CA 0.528 63.612 63.100 -0.028 0.000 0.776 121 P CB 0.368 32.052 31.700 -0.028 0.000 0.876 122 I N 4.520 125.077 120.570 -0.023 0.000 2.339 122 I HA 0.270 4.441 4.170 0.001 0.000 0.290 122 I C -2.040 174.067 176.117 -0.017 0.000 0.994 122 I CA -2.551 58.737 61.300 -0.018 0.000 1.191 122 I CB 1.292 39.281 38.000 -0.017 0.000 1.343 122 I HN 0.134 nan 8.210 nan 0.000 0.458 123 P HA 0.170 nan 4.420 nan 0.000 0.268 123 P C 0.846 178.139 177.300 -0.011 0.000 1.204 123 P CA 0.398 63.491 63.100 -0.012 0.000 0.768 123 P CB 0.914 32.608 31.700 -0.010 0.000 0.842 124 G N 1.087 109.881 108.800 -0.010 0.000 2.254 124 G HA2 -0.193 3.768 3.960 0.001 0.000 0.225 124 G HA3 -0.193 3.768 3.960 0.001 0.000 0.225 124 G C -0.077 174.817 174.900 -0.011 0.000 1.003 124 G CA -0.152 44.942 45.100 -0.010 0.000 0.622 124 G HN 0.545 nan 8.290 nan 0.000 0.507 125 V N 2.125 122.031 119.914 -0.013 0.000 2.465 125 V HA 0.584 4.704 4.120 0.001 0.000 0.279 125 V C 1.185 177.266 176.094 -0.022 0.000 1.045 125 V CA -0.136 62.155 62.300 -0.015 0.000 0.938 125 V CB 1.660 33.471 31.823 -0.018 0.000 0.986 125 V HN 0.969 nan 8.190 nan 0.000 0.467 126 V N 5.357 125.255 119.914 -0.027 0.000 2.529 126 V HA 0.216 4.337 4.120 0.001 0.000 0.292 126 V C 0.393 176.438 176.094 -0.082 0.000 1.028 126 V CA -0.119 62.150 62.300 -0.051 0.000 1.074 126 V CB 0.938 32.718 31.823 -0.071 0.000 0.958 126 V HN 0.948 nan 8.190 nan 0.000 0.481 127 N N 6.485 125.143 118.700 -0.070 0.000 2.420 127 N HA 0.400 5.140 4.740 0.001 0.000 0.249 127 N C -0.249 175.201 175.510 -0.101 0.000 1.033 127 N CA -0.103 52.901 53.050 -0.077 0.000 0.944 127 N CB 0.797 39.250 38.487 -0.056 0.000 1.113 127 N HN 0.877 nan 8.380 nan 0.000 0.502 128 M N 2.455 121.980 119.600 -0.125 0.000 2.848 128 M HA 0.223 4.704 4.480 0.001 0.000 0.420 128 M C -0.262 175.935 176.300 -0.171 0.000 1.304 128 M CA -0.462 54.752 55.300 -0.142 0.000 0.844 128 M CB 0.663 33.163 32.600 -0.166 0.000 1.451 128 M HN 0.162 nan 8.290 nan 0.000 0.511 129 R N 0.361 120.764 120.500 -0.162 0.000 2.502 129 R HA 0.070 4.411 4.340 0.001 0.000 0.292 129 R C 1.054 177.177 176.300 -0.295 0.000 0.998 129 R CA -0.175 55.799 56.100 -0.210 0.000 1.056 129 R CB 0.741 30.953 30.300 -0.147 0.000 0.939 129 R HN 0.123 nan 8.270 nan 0.000 0.411 130 V N 1.989 121.586 119.914 -0.528 0.000 2.379 130 V HA 0.081 4.202 4.120 0.001 0.000 0.243 130 V C 0.811 176.621 176.094 -0.474 0.000 1.035 130 V CA 1.929 63.842 62.300 -0.644 0.000 1.035 130 V CB -0.258 30.802 31.823 -1.270 0.000 0.673 130 V HN 0.938 nan 8.190 nan 0.000 0.457 131 A N -1.060 121.479 122.820 -0.467 0.000 2.564 131 A HA 0.624 4.944 4.320 0.001 0.000 0.291 131 A C -0.647 176.938 177.584 0.001 0.000 1.102 131 A CA -0.777 51.190 52.037 -0.117 0.000 0.660 131 A CB 0.801 19.832 19.000 0.052 0.000 1.283 131 A HN 0.125 nan 8.150 nan 0.000 0.430 132 R N 0.722 121.247 120.500 0.041 0.000 2.891 132 R HA 0.455 4.796 4.340 0.001 0.000 0.248 132 R C 0.486 176.839 176.300 0.088 0.000 1.439 132 R CA 1.150 57.275 56.100 0.042 0.000 1.288 132 R CB -0.047 30.260 30.300 0.010 0.000 1.212 132 R HN 1.943 nan 8.270 nan 0.000 0.605 133 G N 1.182 110.074 108.800 0.154 0.000 2.716 133 G HA2 -0.242 3.719 3.960 0.001 0.000 0.686 133 G HA3 -0.242 3.719 3.960 0.001 0.000 0.686 133 G C 0.073 175.052 174.900 0.131 0.000 1.337 133 G CA -0.627 44.534 45.100 0.101 0.000 0.829 133 G HN 0.732 nan 8.290 nan 0.000 0.599 134 C N 0.921 120.068 119.300 -0.256 0.000 2.345 134 C HA 0.989 5.450 4.460 0.001 0.000 0.369 134 C C 1.576 176.457 174.990 -0.182 0.000 1.273 134 C CA 0.061 58.776 59.018 -0.505 0.000 2.310 134 C CB 0.840 27.892 27.740 -1.148 0.000 2.219 134 C HN 2.285 nan 8.230 nan 0.000 0.587 135 G N 0.957 109.675 108.800 -0.136 0.000 2.544 135 G HA2 0.259 4.220 3.960 0.001 0.000 0.242 135 G HA3 0.259 4.220 3.960 0.001 0.000 0.242 135 G C -0.035 174.844 174.900 -0.035 0.000 1.247 135 G CA -0.180 44.891 45.100 -0.049 0.000 0.840 135 G HN 0.999 nan 8.290 nan 0.000 0.578 136 N N 1.124 119.825 118.700 0.003 0.000 2.406 136 N HA -0.006 4.734 4.740 0.001 0.000 0.265 136 N C 1.846 177.357 175.510 0.001 0.000 1.203 136 N CA -0.570 52.491 53.050 0.019 0.000 0.945 136 N CB 0.300 38.806 38.487 0.030 0.000 1.165 136 N HN 0.473 nan 8.380 nan 0.000 0.485 137 I N 1.260 121.828 120.570 -0.003 0.000 2.657 137 I HA -0.148 4.022 4.170 0.001 0.000 0.261 137 I C 1.629 177.737 176.117 -0.016 0.000 1.212 137 I CA 1.043 62.334 61.300 -0.015 0.000 1.453 137 I CB -0.350 37.640 38.000 -0.018 0.000 1.092 137 I HN 0.378 nan 8.210 nan 0.000 0.452 138 A N 1.643 124.456 122.820 -0.011 0.000 2.019 138 A HA -0.040 4.281 4.320 0.001 0.000 0.219 138 A C 2.217 179.792 177.584 -0.014 0.000 1.164 138 A CA 2.031 54.059 52.037 -0.015 0.000 0.644 138 A CB -0.609 18.382 19.000 -0.016 0.000 0.805 138 A HN 0.585 nan 8.150 nan 0.000 0.449 139 V N -5.575 114.334 119.914 -0.010 0.000 3.432 139 V HA 0.660 4.780 4.120 0.001 0.000 0.298 139 V C 0.637 176.726 176.094 -0.008 0.000 1.464 139 V CA 0.490 62.785 62.300 -0.008 0.000 1.046 139 V CB -0.380 31.441 31.823 -0.003 0.000 0.887 139 V HN 0.940 nan 8.190 nan 0.000 0.441 140 G N 0.488 109.282 108.800 -0.011 0.000 2.341 140 G HA2 0.490 4.451 3.960 0.001 0.000 0.299 140 G HA3 0.490 4.451 3.960 0.001 0.000 0.299 140 G C -3.589 171.300 174.900 -0.018 0.000 1.274 140 G CA -0.293 44.800 45.100 -0.012 0.000 0.853 140 G HN 0.085 nan 8.290 nan 0.000 0.493 141 P HA 0.450 nan 4.420 nan 0.000 0.281 141 P C 0.723 178.000 177.300 -0.038 0.000 1.249 141 P CA 0.509 63.593 63.100 -0.026 0.000 0.810 141 P CB 1.792 33.482 31.700 -0.016 0.000 1.008 142 A N 3.449 126.231 122.820 -0.062 0.000 1.933 142 A HA 0.012 4.333 4.320 0.001 0.000 0.218 142 A C 1.257 178.764 177.584 -0.129 0.000 1.175 142 A CA 1.820 53.781 52.037 -0.127 0.000 0.628 142 A CB -0.765 18.135 19.000 -0.166 0.000 0.814 142 A HN 0.759 nan 8.150 nan 0.000 0.444 143 M N -3.424 116.150 119.600 -0.043 0.000 3.419 143 M HA 0.479 4.960 4.480 0.001 0.000 0.287 143 M C -0.499 175.829 176.300 0.047 0.000 1.333 143 M CA -0.310 55.017 55.300 0.045 0.000 0.843 143 M CB 1.363 34.052 32.600 0.149 0.000 1.686 143 M HN 0.168 nan 8.290 nan 0.000 0.491 144 S N 0.010 115.750 115.700 0.067 0.000 2.632 144 S HA 0.429 4.900 4.470 0.001 0.000 0.271 144 S C 0.689 175.315 174.600 0.044 0.000 1.260 144 S CA -0.547 57.679 58.200 0.044 0.000 1.010 144 S CB 1.928 65.151 63.200 0.038 0.000 0.965 144 S HN 0.902 nan 8.310 nan 0.000 0.534 145 R N 0.434 120.952 120.500 0.030 0.000 2.091 145 R HA -0.118 4.223 4.340 0.001 0.000 0.238 145 R C 2.480 178.798 176.300 0.030 0.000 1.136 145 R CA 1.786 57.903 56.100 0.028 0.000 0.959 145 R CB -1.503 28.809 30.300 0.020 0.000 0.856 145 R HN 0.804 nan 8.270 nan 0.000 0.437 146 L N 0.313 121.551 121.223 0.024 0.000 2.012 146 L HA -0.221 4.120 4.340 0.001 0.000 0.210 146 L C 2.296 179.179 176.870 0.022 0.000 1.073 146 L CA 2.296 57.148 54.840 0.018 0.000 0.748 146 L CB -1.461 40.605 42.059 0.013 0.000 0.891 146 L HN 0.352 nan 8.230 nan 0.000 0.431 147 Q N -0.663 119.159 119.800 0.036 0.000 2.084 147 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 147 Q C 2.664 178.698 176.000 0.058 0.000 0.978 147 Q CA 1.530 57.360 55.803 0.045 0.000 0.844 147 Q CB -0.323 28.470 28.738 0.093 0.000 0.898 147 Q HN 0.842 nan 8.270 nan 0.000 0.426 148 A N 1.126 123.989 122.820 0.071 0.000 1.873 148 A HA -0.224 4.096 4.320 0.001 0.000 0.215 148 A C 1.808 179.417 177.584 0.042 0.000 1.186 148 A CA 1.473 53.554 52.037 0.072 0.000 0.616 148 A CB -0.403 18.637 19.000 0.067 0.000 0.823 148 A HN 0.332 nan 8.150 nan 0.000 0.442 149 E N -0.177 120.041 120.200 0.029 0.000 2.077 149 E HA -0.133 4.217 4.350 0.001 0.000 0.193 149 E C 2.295 178.899 176.600 0.006 0.000 0.989 149 E CA 1.012 57.421 56.400 0.016 0.000 0.800 149 E CB -0.300 29.407 29.700 0.013 0.000 0.746 149 E HN 0.614 nan 8.360 nan 0.000 0.452 150 A N 1.097 123.918 122.820 0.001 0.000 1.930 150 A HA -0.152 4.168 4.320 0.001 0.000 0.217 150 A C 2.153 179.725 177.584 -0.019 0.000 1.175 150 A CA 0.957 52.987 52.037 -0.012 0.000 0.627 150 A CB -0.433 18.555 19.000 -0.020 0.000 0.815 150 A HN 0.207 nan 8.150 nan 0.000 0.443 151 L N -0.315 120.898 121.223 -0.016 0.000 2.056 151 L HA -0.041 4.300 4.340 0.001 0.000 0.207 151 L C 2.280 179.142 176.870 -0.014 0.000 1.078 151 L CA 1.427 56.252 54.840 -0.026 0.000 0.749 151 L CB -0.460 41.589 42.059 -0.018 0.000 0.901 151 L HN 0.398 nan 8.230 nan 0.000 0.433 152 L N -1.215 120.008 121.223 0.000 0.000 1.990 152 L HA -0.310 4.030 4.340 0.001 0.000 0.213 152 L C 2.589 179.451 176.870 -0.014 0.000 1.072 152 L CA 1.671 56.509 54.840 -0.004 0.000 0.755 152 L CB -0.585 41.475 42.059 0.002 0.000 0.889 152 L HN 0.341 nan 8.230 nan 0.000 0.432 153 L N -0.452 120.764 121.223 -0.012 0.000 1.989 153 L HA -0.284 4.057 4.340 0.001 0.000 0.211 153 L C 2.611 179.474 176.870 -0.011 0.000 1.071 153 L CA 1.667 56.499 54.840 -0.014 0.000 0.749 153 L CB -0.298 41.754 42.059 -0.012 0.000 0.890 153 L HN 0.348 nan 8.230 nan 0.000 0.431 154 E N -0.588 119.604 120.200 -0.014 0.000 2.051 154 E HA -0.213 4.137 4.350 0.001 0.000 0.192 154 E C 2.109 178.715 176.600 0.009 0.000 0.991 154 E CA 1.668 58.064 56.400 -0.008 0.000 0.799 154 E CB 0.092 29.774 29.700 -0.030 0.000 0.748 154 E HN 0.259 nan 8.360 nan 0.000 0.449 155 V N 0.286 120.192 119.914 -0.013 0.000 2.343 155 V HA -0.247 3.874 4.120 0.001 0.000 0.247 155 V C 2.389 178.493 176.094 0.017 0.000 1.051 155 V CA 1.795 64.093 62.300 -0.005 0.000 1.036 155 V CB -0.553 31.251 31.823 -0.033 0.000 0.654 155 V HN 0.255 nan 8.190 nan 0.000 0.451 156 S N -0.309 115.379 115.700 -0.019 0.000 2.359 156 S HA -0.292 4.179 4.470 0.001 0.000 0.223 156 S C 2.470 177.043 174.600 -0.045 0.000 1.039 156 S CA 2.346 60.515 58.200 -0.052 0.000 1.042 156 S CB -0.436 62.734 63.200 -0.049 0.000 0.915 156 S HN 0.726 nan 8.310 nan 0.000 0.439 157 R N 0.173 120.669 120.500 -0.007 0.000 2.075 157 R HA -0.052 4.289 4.340 0.001 0.000 0.232 157 R C 1.984 178.294 176.300 0.017 0.000 1.126 157 R CA 1.994 58.092 56.100 -0.002 0.000 0.963 157 R CB -1.869 28.438 30.300 0.011 0.000 0.858 157 R HN 0.670 nan 8.270 nan 0.000 0.435 158 Y N 1.054 121.315 120.300 -0.065 0.000 2.165 158 Y HA -0.116 4.435 4.550 0.001 0.000 0.286 158 Y C 2.797 178.646 175.900 -0.085 0.000 1.155 158 Y CA 1.614 59.680 58.100 -0.056 0.000 1.164 158 Y CB -0.475 37.957 38.460 -0.047 0.000 0.978 158 Y HN 0.391 nan 8.280 nan 0.000 0.513 159 A N -0.827 121.980 122.820 -0.021 0.000 1.883 159 A HA -0.274 4.047 4.320 0.001 0.000 0.217 159 A C 2.420 179.857 177.584 -0.245 0.000 1.186 159 A CA 1.853 53.748 52.037 -0.237 0.000 0.624 159 A CB -1.695 17.085 19.000 -0.367 0.000 0.822 159 A HN 0.665 nan 8.150 nan 0.000 0.444 160 c N -0.647 117.853 118.600 -0.167 0.000 2.435 160 c HA -0.059 4.512 4.570 0.001 0.000 0.279 160 c C 2.293 176.346 174.090 -0.062 0.000 1.321 160 c CA 1.088 57.360 56.329 -0.095 0.000 1.752 160 c CB -1.335 41.123 42.510 -0.086 0.000 1.959 160 c HN 0.610 nan 8.230 nan 0.000 0.500 161 D N 0.499 120.834 120.400 -0.107 0.000 2.144 161 D HA -0.091 4.549 4.640 0.001 0.000 0.199 161 D C 2.115 178.347 176.300 -0.114 0.000 0.984 161 D CA 0.912 54.843 54.000 -0.114 0.000 0.834 161 D CB -0.339 40.366 40.800 -0.159 0.000 0.955 161 D HN 0.324 nan 8.370 nan 0.000 0.465 162 L N 0.694 121.830 121.223 -0.144 0.000 2.079 162 L HA -0.134 4.207 4.340 0.001 0.000 0.210 162 L C 2.460 179.340 176.870 0.017 0.000 1.081 162 L CA 1.207 56.000 54.840 -0.077 0.000 0.752 162 L CB -1.273 40.779 42.059 -0.011 0.000 0.896 162 L HN -0.018 nan 8.230 nan 0.000 0.433 163 A N -0.740 122.142 122.820 0.103 0.000 1.948 163 A HA -0.282 4.038 4.320 0.001 0.000 0.220 163 A C 2.222 179.812 177.584 0.010 0.000 1.177 163 A CA 1.686 53.774 52.037 0.084 0.000 0.636 163 A CB -0.580 18.488 19.000 0.113 0.000 0.815 163 A HN 0.485 nan 8.150 nan 0.000 0.449 164 Q N -1.449 118.347 119.800 -0.007 0.000 2.291 164 Q HA -0.163 4.178 4.340 0.001 0.000 0.206 164 Q C 2.030 178.016 176.000 -0.022 0.000 0.976 164 Q CA 1.395 57.187 55.803 -0.018 0.000 0.875 164 Q CB -0.172 28.551 28.738 -0.026 0.000 0.927 164 Q HN 0.705 nan 8.270 nan 0.000 0.450 165 R N -0.386 120.098 120.500 -0.027 0.000 2.426 165 R HA 0.260 4.601 4.340 0.001 0.000 0.263 165 R C 1.148 177.430 176.300 -0.030 0.000 0.961 165 R CA 0.869 56.953 56.100 -0.026 0.000 1.086 165 R CB -0.326 29.959 30.300 -0.025 0.000 1.186 165 R HN 0.433 nan 8.270 nan 0.000 0.537 166 G N -1.174 107.603 108.800 -0.037 0.000 2.194 166 G HA2 -0.199 3.762 3.960 0.001 0.000 0.236 166 G HA3 -0.199 3.762 3.960 0.001 0.000 0.236 166 G C 0.293 175.142 174.900 -0.086 0.000 0.987 166 G CA 0.032 45.103 45.100 -0.049 0.000 0.635 166 G HN 0.661 nan 8.290 nan 0.000 0.520 167 V N 2.118 121.960 119.914 -0.120 0.000 2.521 167 V HA 0.473 4.594 4.120 0.001 0.000 0.286 167 V C 1.625 177.538 176.094 -0.301 0.000 1.034 167 V CA 1.445 63.590 62.300 -0.258 0.000 1.045 167 V CB 1.246 32.844 31.823 -0.374 0.000 0.974 167 V HN 0.796 nan 8.190 nan 0.000 0.480 168 T N 1.856 116.221 114.554 -0.315 0.000 2.975 168 T HA 0.316 4.667 4.350 0.001 0.000 0.261 168 T C -0.185 174.360 174.700 -0.257 0.000 0.984 168 T CA -0.074 61.897 62.100 -0.215 0.000 0.911 168 T CB 0.292 69.097 68.868 -0.104 0.000 1.127 168 T HN 0.290 nan 8.240 nan 0.000 0.514 169 L N 1.306 122.276 121.223 -0.422 0.000 2.409 169 L HA 0.770 5.111 4.340 0.001 0.000 0.272 169 L C -1.971 174.628 176.870 -0.451 0.000 0.980 169 L CA -1.485 53.187 54.840 -0.281 0.000 0.826 169 L CB 1.409 43.397 42.059 -0.117 0.000 1.268 169 L HN 0.128 nan 8.230 nan 0.000 0.407 170 F N 2.409 122.377 119.950 0.029 0.000 2.556 170 F HA 0.877 5.404 4.527 0.001 0.000 0.327 170 F C 0.899 176.729 175.800 0.049 0.000 1.059 170 F CA -0.422 57.595 58.000 0.028 0.000 0.953 170 F CB 2.376 41.385 39.000 0.014 0.000 1.227 170 F HN 0.584 nan 8.300 nan 0.000 0.478 171 G N 0.478 109.438 108.800 0.267 0.000 2.571 171 G HA2 0.584 4.545 3.960 0.001 0.000 0.304 171 G HA3 0.584 4.545 3.960 0.001 0.000 0.304 171 G C -2.177 172.829 174.900 0.177 0.000 1.314 171 G CA -0.822 44.390 45.100 0.187 0.000 0.975 171 G HN 0.603 nan 8.290 nan 0.000 0.485 172 V N 0.584 120.580 119.914 0.136 0.000 2.715 172 V HA 0.998 5.118 4.120 0.001 0.000 0.310 172 V C 0.378 176.525 176.094 0.089 0.000 1.054 172 V CA 0.494 62.857 62.300 0.104 0.000 0.928 172 V CB 1.845 33.713 31.823 0.076 0.000 1.007 172 V HN 1.369 nan 8.190 nan 0.000 0.437 173 G N 4.247 113.094 108.800 0.077 0.000 2.645 173 G HA2 0.769 4.729 3.960 0.001 0.000 0.292 173 G HA3 0.769 4.729 3.960 0.001 0.000 0.292 173 G C -1.707 173.228 174.900 0.059 0.000 1.415 173 G CA -0.311 44.829 45.100 0.068 0.000 0.785 173 G HN 0.909 nan 8.290 nan 0.000 0.483 174 E N -1.566 118.667 120.200 0.056 0.000 2.460 174 E HA 0.824 5.174 4.350 0.001 0.000 0.277 174 E C -1.741 174.897 176.600 0.063 0.000 1.010 174 E CA -1.071 55.365 56.400 0.061 0.000 0.838 174 E CB 2.180 31.918 29.700 0.064 0.000 1.448 174 E HN 0.823 nan 8.360 nan 0.000 0.462 175 L N -0.378 120.889 121.223 0.073 0.000 2.614 175 L HA 0.775 5.116 4.340 0.001 0.000 0.264 175 L C -1.298 175.633 176.870 0.102 0.000 0.940 175 L CA 0.537 55.419 54.840 0.071 0.000 0.903 175 L CB 2.014 44.104 42.059 0.052 0.000 1.306 175 L HN 0.922 nan 8.230 nan 0.000 0.410 176 G N 5.471 114.340 108.800 0.115 0.000 1.885 176 G HA2 0.370 4.330 3.960 0.001 0.000 0.309 176 G HA3 0.370 4.330 3.960 0.001 0.000 0.309 176 G C -1.046 173.940 174.900 0.144 0.000 1.751 176 G CA -0.880 44.331 45.100 0.186 0.000 0.949 176 G HN 0.261 nan 8.290 nan 0.000 0.564 177 M N 1.683 121.364 119.600 0.135 0.000 2.251 177 M HA 0.384 4.864 4.480 0.001 0.000 0.343 177 M C 1.396 177.806 176.300 0.183 0.000 1.245 177 M CA 1.116 56.509 55.300 0.154 0.000 1.061 177 M CB 0.194 32.884 32.600 0.150 0.000 1.723 177 M HN 1.942 nan 8.290 nan 0.000 0.449 178 A N 3.026 125.921 122.820 0.125 0.000 3.384 178 A HA -0.237 4.083 4.320 0.001 0.000 0.260 178 A C 1.159 178.612 177.584 -0.217 0.000 1.168 178 A CA 1.143 53.196 52.037 0.026 0.000 1.253 178 A CB -2.389 16.700 19.000 0.148 0.000 1.122 178 A HN 0.925 nan 8.150 nan 0.000 0.934 179 N N 0.933 119.449 118.700 -0.307 0.000 2.453 179 N HA -0.093 4.647 4.740 0.001 0.000 0.183 179 N C 1.212 176.628 175.510 -0.157 0.000 1.041 179 N CA 2.284 55.073 53.050 -0.435 0.000 0.900 179 N CB -1.513 36.804 38.487 -0.283 0.000 0.961 179 N HN 1.127 nan 8.380 nan 0.000 0.443 180 T N -4.905 109.624 114.554 -0.040 0.000 3.072 180 T HA 0.027 4.378 4.350 0.001 0.000 0.266 180 T C 1.525 176.272 174.700 0.079 0.000 1.127 180 T CA 1.033 63.184 62.100 0.085 0.000 1.107 180 T CB -0.652 68.285 68.868 0.116 0.000 0.910 180 T HN 0.104 nan 8.240 nan 0.000 0.513 181 T N 2.852 117.396 114.554 -0.018 0.000 2.698 181 T HA 0.046 4.396 4.350 0.001 0.000 0.260 181 T C -0.529 174.162 174.700 -0.015 0.000 1.044 181 T CA 1.099 63.189 62.100 -0.016 0.000 1.149 181 T CB -1.050 67.791 68.868 -0.045 0.000 0.864 181 T HN 0.390 nan 8.240 nan 0.000 0.419 182 P HA 0.052 nan 4.420 nan 0.000 0.218 182 P C 1.345 178.627 177.300 -0.029 0.000 1.149 182 P CA 1.072 64.153 63.100 -0.032 0.000 0.817 182 P CB -0.202 31.491 31.700 -0.012 0.000 0.785 183 A N 0.849 123.647 122.820 -0.037 0.000 1.877 183 A HA -0.091 4.229 4.320 0.001 0.000 0.216 183 A C 2.487 180.037 177.584 -0.057 0.000 1.186 183 A CA 2.345 54.317 52.037 -0.108 0.000 0.620 183 A CB -1.605 17.292 19.000 -0.171 0.000 0.822 183 A HN 0.212 nan 8.150 nan 0.000 0.443 184 A N -0.238 122.670 122.820 0.147 0.000 1.933 184 A HA 0.143 4.464 4.320 0.001 0.000 0.218 184 A C 2.494 180.126 177.584 0.081 0.000 1.175 184 A CA 2.168 54.342 52.037 0.228 0.000 0.628 184 A CB -0.996 18.139 19.000 0.225 0.000 0.814 184 A HN 1.066 nan 8.150 nan 0.000 0.444 185 A N -0.384 122.447 122.820 0.019 0.000 1.877 185 A HA -0.144 4.176 4.320 0.001 0.000 0.216 185 A C 2.277 179.816 177.584 -0.074 0.000 1.186 185 A CA 1.853 53.872 52.037 -0.029 0.000 0.620 185 A CB -0.566 18.408 19.000 -0.043 0.000 0.822 185 A HN 0.513 nan 8.150 nan 0.000 0.443 186 M N -0.654 118.899 119.600 -0.078 0.000 2.108 186 M HA -0.148 4.332 4.480 0.001 0.000 0.261 186 M C 2.198 178.473 176.300 -0.042 0.000 1.066 186 M CA 1.481 56.706 55.300 -0.125 0.000 1.107 186 M CB -0.732 31.869 32.600 0.002 0.000 1.356 186 M HN 0.273 nan 8.290 nan 0.000 0.406 187 V N -0.180 119.746 119.914 0.021 0.000 2.287 187 V HA -0.281 3.839 4.120 0.001 0.000 0.248 187 V C 2.584 178.689 176.094 0.019 0.000 1.053 187 V CA 2.254 64.589 62.300 0.059 0.000 1.027 187 V CB -0.799 31.071 31.823 0.079 0.000 0.646 187 V HN 0.543 nan 8.190 nan 0.000 0.447 188 S N -0.561 115.139 115.700 -0.000 0.000 2.359 188 S HA -0.180 4.290 4.470 0.001 0.000 0.224 188 S C 1.978 176.535 174.600 -0.071 0.000 1.035 188 S CA 2.023 60.207 58.200 -0.027 0.000 1.018 188 S CB -0.227 62.961 63.200 -0.019 0.000 0.876 188 S HN 0.320 nan 8.310 nan 0.000 0.448 189 V N 0.960 120.793 119.914 -0.135 0.000 2.261 189 V HA -0.098 4.022 4.120 0.001 0.000 0.246 189 V C 2.203 178.190 176.094 -0.178 0.000 1.047 189 V CA 2.027 64.196 62.300 -0.218 0.000 1.015 189 V CB -0.926 30.670 31.823 -0.378 0.000 0.642 189 V HN 0.499 nan 8.190 nan 0.000 0.446 190 F N 0.179 120.088 119.950 -0.069 0.000 2.234 190 F HA -0.097 4.431 4.527 0.001 0.000 0.299 190 F C 2.517 178.239 175.800 -0.129 0.000 1.087 190 F CA 1.700 59.656 58.000 -0.073 0.000 1.340 190 F CB -0.951 38.007 39.000 -0.069 0.000 1.031 190 F HN 0.082 nan 8.300 nan 0.000 0.500 191 T N -1.771 112.753 114.554 -0.050 0.000 3.037 191 T HA 0.238 4.589 4.350 0.001 0.000 0.252 191 T C 1.672 176.256 174.700 -0.193 0.000 1.073 191 T CA 0.885 62.741 62.100 -0.406 0.000 1.091 191 T CB -0.247 68.336 68.868 -0.475 0.000 0.935 191 T HN 0.406 nan 8.240 nan 0.000 0.488 192 G N 1.546 110.302 108.800 -0.072 0.000 2.148 192 G HA2 -0.240 3.721 3.960 0.001 0.000 0.254 192 G HA3 -0.240 3.721 3.960 0.001 0.000 0.254 192 G C 0.264 175.155 174.900 -0.017 0.000 0.981 192 G CA 0.329 45.415 45.100 -0.022 0.000 0.670 192 G HN 0.531 nan 8.290 nan 0.000 0.528 193 S N -0.204 115.475 115.700 -0.035 0.000 2.610 193 S HA 0.474 4.945 4.470 0.001 0.000 0.273 193 S C 0.135 174.734 174.600 -0.002 0.000 1.274 193 S CA -0.204 57.992 58.200 -0.007 0.000 1.023 193 S CB 1.533 64.732 63.200 -0.002 0.000 0.962 193 S HN 0.482 nan 8.310 nan 0.000 0.523 194 D N 0.939 121.342 120.400 0.006 0.000 2.382 194 D HA 0.384 5.024 4.640 0.001 0.000 0.245 194 D C 1.079 177.382 176.300 0.006 0.000 1.120 194 D CA 0.138 54.139 54.000 0.002 0.000 0.890 194 D CB 0.797 41.599 40.800 0.003 0.000 1.201 194 D HN 0.458 nan 8.370 nan 0.000 0.433 195 A N 3.636 126.457 122.820 0.001 0.000 1.958 195 A HA -0.254 4.067 4.320 0.001 0.000 0.221 195 A C 2.229 179.816 177.584 0.006 0.000 1.178 195 A CA 2.734 54.775 52.037 0.005 0.000 0.642 195 A CB -1.333 17.665 19.000 -0.003 0.000 0.816 195 A HN 0.691 nan 8.150 nan 0.000 0.453 196 K N -1.331 119.069 120.400 0.001 0.000 2.103 196 K HA -0.074 4.247 4.320 0.001 0.000 0.207 196 K C 2.081 178.680 176.600 -0.001 0.000 1.048 196 K CA 2.382 58.667 56.287 -0.003 0.000 0.930 196 K CB -1.672 30.826 32.500 -0.005 0.000 0.716 196 K HN 0.892 nan 8.250 nan 0.000 0.444 197 E N 0.276 120.481 120.200 0.008 0.000 2.204 197 E HA 0.044 4.395 4.350 0.001 0.000 0.194 197 E C 1.999 178.611 176.600 0.020 0.000 0.989 197 E CA 1.637 58.045 56.400 0.015 0.000 0.824 197 E CB -0.516 29.198 29.700 0.024 0.000 0.756 197 E HN 1.020 nan 8.360 nan 0.000 0.477 198 V N -3.005 116.928 119.914 0.032 0.000 3.427 198 V HA 0.459 4.579 4.120 0.001 0.000 0.305 198 V C 0.658 176.766 176.094 0.024 0.000 1.412 198 V CA -0.338 61.997 62.300 0.059 0.000 1.086 198 V CB 0.458 32.369 31.823 0.147 0.000 0.964 198 V HN 0.144 nan 8.190 nan 0.000 0.439 199 V N 2.377 122.286 119.914 -0.009 0.000 2.406 199 V HA 0.805 4.926 4.120 0.001 0.000 0.272 199 V C 1.054 177.097 176.094 -0.085 0.000 1.043 199 V CA 0.666 62.949 62.300 -0.027 0.000 0.915 199 V CB 0.720 32.537 31.823 -0.010 0.000 0.988 199 V HN 0.548 nan 8.190 nan 0.000 0.466 200 G N 2.682 111.399 108.800 -0.139 0.000 2.753 200 G HA2 0.587 4.547 3.960 0.001 0.000 0.285 200 G HA3 0.587 4.547 3.960 0.001 0.000 0.285 200 G C 0.687 175.531 174.900 -0.093 0.000 1.344 200 G CA 0.069 45.076 45.100 -0.154 0.000 1.050 200 G HN 0.784 nan 8.290 nan 0.000 0.532 201 I N -0.572 119.949 120.570 -0.080 0.000 3.428 201 I HA 0.457 4.628 4.170 0.001 0.000 0.286 201 I C 2.041 178.136 176.117 -0.035 0.000 1.287 201 I CA 1.155 62.425 61.300 -0.049 0.000 1.396 201 I CB -1.513 36.464 38.000 -0.038 0.000 1.062 201 I HN 1.740 nan 8.210 nan 0.000 0.471 202 G N 0.629 109.404 108.800 -0.042 0.000 2.652 202 G HA2 0.008 3.969 3.960 0.001 0.000 0.318 202 G HA3 0.008 3.969 3.960 0.001 0.000 0.318 202 G C 0.953 175.856 174.900 0.005 0.000 1.295 202 G CA 0.788 45.882 45.100 -0.009 0.000 0.999 202 G HN 2.253 nan 8.290 nan 0.000 0.548 203 A N 0.554 123.387 122.820 0.020 0.000 3.037 203 A HA 0.516 4.836 4.320 0.001 0.000 0.272 203 A C 1.041 178.638 177.584 0.021 0.000 1.723 203 A CA 0.952 53.006 52.037 0.028 0.000 1.413 203 A CB -1.006 18.021 19.000 0.044 0.000 1.112 203 A HN 1.559 nan 8.150 nan 0.000 0.606 204 N N -0.856 117.849 118.700 0.009 0.000 2.758 204 N HA -0.154 4.586 4.740 0.001 0.000 0.248 204 N C -0.366 175.144 175.510 -0.001 0.000 1.076 204 N CA 0.794 53.846 53.050 0.004 0.000 0.696 204 N CB -1.500 36.994 38.487 0.011 0.000 0.979 204 N HN 0.646 nan 8.380 nan 0.000 0.550 205 L N 1.167 122.385 121.223 -0.010 0.000 2.455 205 L HA 0.321 4.662 4.340 0.001 0.000 0.272 205 L C -1.638 175.219 176.870 -0.022 0.000 1.174 205 L CA -0.777 54.052 54.840 -0.020 0.000 0.869 205 L CB 0.276 42.317 42.059 -0.031 0.000 1.130 205 L HN -0.033 nan 8.230 nan 0.000 0.474 206 P HA 0.161 nan 4.420 nan 0.000 0.268 206 P C -2.165 175.120 177.300 -0.025 0.000 1.204 206 P CA -0.809 62.279 63.100 -0.020 0.000 0.768 206 P CB 0.009 31.697 31.700 -0.020 0.000 0.842 207 P HA -0.251 nan 4.420 nan 0.000 0.218 207 P C 1.663 178.948 177.300 -0.024 0.000 1.146 207 P CA 2.117 65.204 63.100 -0.022 0.000 0.820 207 P CB -0.307 31.382 31.700 -0.019 0.000 0.778 208 S N -1.502 114.184 115.700 -0.023 0.000 2.428 208 S HA 0.024 4.494 4.470 0.001 0.000 0.230 208 S C 2.216 176.798 174.600 -0.030 0.000 1.014 208 S CA 1.466 59.652 58.200 -0.024 0.000 0.957 208 S CB -0.803 62.384 63.200 -0.022 0.000 0.784 208 S HN 0.463 nan 8.310 nan 0.000 0.499 209 R N 1.021 121.500 120.500 -0.035 0.000 2.299 209 R HA 0.417 4.757 4.340 0.001 0.000 0.197 209 R C 1.893 178.166 176.300 -0.045 0.000 0.971 209 R CA 0.755 56.828 56.100 -0.045 0.000 1.030 209 R CB -1.261 29.006 30.300 -0.054 0.000 0.932 209 R HN 0.497 nan 8.270 nan 0.000 0.477 210 I N 2.175 122.722 120.570 -0.038 0.000 2.118 210 I HA -0.274 3.896 4.170 0.001 0.000 0.241 210 I C 1.448 177.544 176.117 -0.035 0.000 1.070 210 I CA 1.843 63.121 61.300 -0.037 0.000 1.327 210 I CB -0.964 37.016 38.000 -0.032 0.000 1.034 210 I HN 0.291 nan 8.210 nan 0.000 0.405 211 D N 0.433 120.815 120.400 -0.031 0.000 2.149 211 D HA -0.242 4.399 4.640 0.001 0.000 0.194 211 D C 1.949 178.230 176.300 -0.032 0.000 1.001 211 D CA 1.565 55.548 54.000 -0.029 0.000 0.849 211 D CB -0.495 40.290 40.800 -0.025 0.000 0.939 211 D HN 0.400 nan 8.370 nan 0.000 0.449 212 N N 0.641 119.317 118.700 -0.039 0.000 2.142 212 N HA -0.157 4.583 4.740 0.001 0.000 0.186 212 N C 1.543 177.024 175.510 -0.047 0.000 1.023 212 N CA 1.209 54.232 53.050 -0.045 0.000 0.852 212 N CB 0.043 38.496 38.487 -0.057 0.000 0.998 212 N HN 0.037 nan 8.380 nan 0.000 0.424 213 K N -0.150 120.221 120.400 -0.049 0.000 2.063 213 K HA -0.090 4.231 4.320 0.001 0.000 0.208 213 K C 1.658 178.238 176.600 -0.033 0.000 1.048 213 K CA 1.231 57.491 56.287 -0.046 0.000 0.928 213 K CB -0.091 32.382 32.500 -0.045 0.000 0.713 213 K HN 0.054 nan 8.250 nan 0.000 0.442 214 V N 1.594 121.491 119.914 -0.028 0.000 2.295 214 V HA -0.263 3.857 4.120 0.001 0.000 0.246 214 V C 2.507 178.588 176.094 -0.022 0.000 1.049 214 V CA 2.526 64.813 62.300 -0.021 0.000 1.024 214 V CB -1.100 30.711 31.823 -0.019 0.000 0.648 214 V HN 0.656 nan 8.190 nan 0.000 0.447 215 D N -0.380 120.005 120.400 -0.026 0.000 2.104 215 D HA -0.203 4.437 4.640 0.001 0.000 0.194 215 D C 2.141 178.425 176.300 -0.027 0.000 0.994 215 D CA 1.960 55.944 54.000 -0.025 0.000 0.830 215 D CB -0.620 40.164 40.800 -0.027 0.000 0.959 215 D HN 0.260 nan 8.370 nan 0.000 0.452 216 V N 0.603 120.498 119.914 -0.032 0.000 2.282 216 V HA -0.240 3.881 4.120 0.001 0.000 0.249 216 V C 2.990 179.068 176.094 -0.027 0.000 1.057 216 V CA 1.781 64.062 62.300 -0.033 0.000 1.032 216 V CB -0.444 31.355 31.823 -0.041 0.000 0.645 216 V HN 0.548 nan 8.190 nan 0.000 0.447 217 V N 0.170 120.069 119.914 -0.024 0.000 2.287 217 V HA -0.286 3.834 4.120 0.001 0.000 0.248 217 V C 2.581 178.660 176.094 -0.025 0.000 1.053 217 V CA 2.296 64.583 62.300 -0.021 0.000 1.027 217 V CB -0.883 30.933 31.823 -0.011 0.000 0.646 217 V HN 0.505 nan 8.190 nan 0.000 0.447 218 R N -0.152 120.334 120.500 -0.023 0.000 2.081 218 R HA -0.146 4.195 4.340 0.001 0.000 0.235 218 R C 2.529 178.814 176.300 -0.025 0.000 1.131 218 R CA 1.516 57.602 56.100 -0.024 0.000 0.960 218 R CB -0.430 29.858 30.300 -0.020 0.000 0.856 218 R HN 0.436 nan 8.270 nan 0.000 0.436 219 R N 0.605 121.090 120.500 -0.024 0.000 2.073 219 R HA -0.106 4.235 4.340 0.001 0.000 0.234 219 R C 2.432 178.716 176.300 -0.026 0.000 1.134 219 R CA 1.529 57.615 56.100 -0.023 0.000 0.952 219 R CB -0.419 29.867 30.300 -0.023 0.000 0.850 219 R HN 0.247 nan 8.270 nan 0.000 0.433 220 A N 0.925 123.729 122.820 -0.028 0.000 1.908 220 A HA -0.188 4.133 4.320 0.001 0.000 0.218 220 A C 2.124 179.685 177.584 -0.038 0.000 1.181 220 A CA 1.462 53.481 52.037 -0.031 0.000 0.627 220 A CB -0.544 18.437 19.000 -0.032 0.000 0.818 220 A HN 0.232 nan 8.150 nan 0.000 0.445 221 I N -0.497 120.048 120.570 -0.042 0.000 2.163 221 I HA -0.240 3.930 4.170 0.001 0.000 0.240 221 I C 3.023 179.115 176.117 -0.042 0.000 1.081 221 I CA 0.978 62.248 61.300 -0.050 0.000 1.353 221 I CB -0.464 37.503 38.000 -0.054 0.000 1.054 221 I HN 0.353 nan 8.210 nan 0.000 0.407 222 A N 1.007 123.807 122.820 -0.033 0.000 1.892 222 A HA -0.239 4.081 4.320 0.001 0.000 0.218 222 A C 2.292 179.861 177.584 -0.025 0.000 1.188 222 A CA 1.892 53.913 52.037 -0.027 0.000 0.631 222 A CB -0.952 18.035 19.000 -0.022 0.000 0.822 222 A HN 0.363 nan 8.150 nan 0.000 0.447 223 I N 0.130 120.686 120.570 -0.025 0.000 2.252 223 I HA -0.235 3.936 4.170 0.001 0.000 0.245 223 I C 2.072 178.175 176.117 -0.023 0.000 1.102 223 I CA 1.337 62.624 61.300 -0.021 0.000 1.385 223 I CB -0.186 37.803 38.000 -0.019 0.000 1.064 223 I HN 0.359 nan 8.210 nan 0.000 0.414 224 N N 0.028 118.710 118.700 -0.030 0.000 2.376 224 N HA -0.074 4.666 4.740 0.001 0.000 0.177 224 N C -0.011 175.478 175.510 -0.036 0.000 1.024 224 N CA 0.376 53.406 53.050 -0.033 0.000 0.893 224 N CB 0.104 38.567 38.487 -0.040 0.000 0.980 224 N HN 0.220 nan 8.380 nan 0.000 0.439 225 Q N 0.132 119.908 119.800 -0.040 0.000 2.453 225 Q HA -0.118 4.222 4.340 0.001 0.000 0.330 225 Q C -2.404 173.567 176.000 -0.048 0.000 1.417 225 Q CA 0.475 56.254 55.803 -0.040 0.000 0.902 225 Q CB -1.764 26.958 28.738 -0.028 0.000 1.154 225 Q HN 0.419 nan 8.270 nan 0.000 0.395 226 P HA 0.075 nan 4.420 nan 0.000 0.271 226 P C 0.084 177.333 177.300 -0.086 0.000 1.218 226 P CA -0.179 62.870 63.100 -0.086 0.000 0.780 226 P CB 0.628 32.248 31.700 -0.133 0.000 0.901 227 N N 3.502 122.163 118.700 -0.065 0.000 2.437 227 N HA 0.152 4.893 4.740 0.001 0.000 0.243 227 N C -1.661 173.821 175.510 -0.047 0.000 1.041 227 N CA -2.515 50.510 53.050 -0.042 0.000 0.940 227 N CB 0.362 38.842 38.487 -0.011 0.000 1.133 227 N HN 0.146 nan 8.380 nan 0.000 0.506 228 P HA -0.109 nan 4.420 nan 0.000 0.223 228 P C 0.782 178.164 177.300 0.138 0.000 1.144 228 P CA 1.174 64.256 63.100 -0.029 0.000 0.783 228 P CB 0.163 31.856 31.700 -0.012 0.000 0.771 229 R N -0.312 120.242 120.500 0.091 0.000 2.317 229 R HA 0.107 4.447 4.340 0.001 0.000 0.208 229 R C 0.463 176.823 176.300 0.101 0.000 0.914 229 R CA 0.530 56.691 56.100 0.101 0.000 1.060 229 R CB -0.985 29.351 30.300 0.060 0.000 1.015 229 R HN 0.104 nan 8.270 nan 0.000 0.498 230 D N -1.151 119.315 120.400 0.111 0.000 2.375 230 D HA 0.289 4.929 4.640 0.001 0.000 0.259 230 D C 1.253 177.643 176.300 0.150 0.000 1.235 230 D CA -0.027 54.032 54.000 0.098 0.000 0.924 230 D CB 0.944 41.774 40.800 0.051 0.000 1.143 230 D HN 0.040 nan 8.370 nan 0.000 0.529 231 G N 2.813 111.739 108.800 0.210 0.000 2.442 231 G HA2 -0.218 3.743 3.960 0.001 0.000 0.219 231 G HA3 -0.218 3.743 3.960 0.001 0.000 0.219 231 G C 1.538 176.557 174.900 0.197 0.000 1.141 231 G CA 0.517 45.800 45.100 0.305 0.000 0.763 231 G HN 0.602 nan 8.290 nan 0.000 0.554 232 I N 0.488 121.123 120.570 0.109 0.000 2.439 232 I HA -0.078 4.093 4.170 0.001 0.000 0.251 232 I C 2.336 178.485 176.117 0.054 0.000 1.139 232 I CA 1.303 62.647 61.300 0.072 0.000 1.438 232 I CB -0.170 37.859 38.000 0.049 0.000 1.085 232 I HN 0.147 nan 8.210 nan 0.000 0.427 233 D N 0.760 121.187 120.400 0.045 0.000 2.117 233 D HA -0.139 4.501 4.640 0.001 0.000 0.198 233 D C 2.172 178.464 176.300 -0.015 0.000 0.982 233 D CA 1.084 55.092 54.000 0.013 0.000 0.828 233 D CB 0.229 41.032 40.800 0.005 0.000 0.967 233 D HN 0.027 nan 8.370 nan 0.000 0.464 234 V N 0.415 120.312 119.914 -0.028 0.000 2.307 234 V HA -0.199 3.921 4.120 0.001 0.000 0.245 234 V C 2.657 178.718 176.094 -0.054 0.000 1.045 234 V CA 1.246 63.473 62.300 -0.121 0.000 1.024 234 V CB -0.565 31.048 31.823 -0.350 0.000 0.651 234 V HN 0.301 nan 8.190 nan 0.000 0.449 235 L N 0.835 122.078 121.223 0.034 0.000 2.013 235 L HA -0.230 4.111 4.340 0.001 0.000 0.212 235 L C 2.801 179.678 176.870 0.013 0.000 1.073 235 L CA 2.203 57.071 54.840 0.046 0.000 0.753 235 L CB -0.669 41.438 42.059 0.079 0.000 0.890 235 L HN 0.588 nan 8.230 nan 0.000 0.432 236 S N -0.841 114.868 115.700 0.015 0.000 2.383 236 S HA -0.191 4.280 4.470 0.001 0.000 0.227 236 S C 1.929 176.519 174.600 -0.018 0.000 1.026 236 S CA 0.977 59.181 58.200 0.008 0.000 0.981 236 S CB -0.156 63.058 63.200 0.022 0.000 0.818 236 S HN 0.367 nan 8.310 nan 0.000 0.472 237 K N 0.339 120.723 120.400 -0.028 0.000 2.020 237 K HA 0.167 4.488 4.320 0.001 0.000 0.206 237 K C 1.169 177.739 176.600 -0.049 0.000 1.038 237 K CA 1.375 57.639 56.287 -0.039 0.000 0.947 237 K CB -0.046 32.425 32.500 -0.047 0.000 0.744 237 K HN 0.272 nan 8.250 nan 0.000 0.442 238 V N 0.521 120.399 119.914 -0.059 0.000 3.121 238 V HA 0.197 4.318 4.120 0.001 0.000 0.344 238 V C 0.636 176.705 176.094 -0.041 0.000 1.390 238 V CA -0.197 62.069 62.300 -0.056 0.000 1.177 238 V CB 0.353 32.135 31.823 -0.070 0.000 1.163 238 V HN 0.343 nan 8.190 nan 0.000 0.484 239 G N 0.122 108.903 108.800 -0.032 0.000 2.773 239 G HA2 0.744 4.704 3.960 0.001 0.000 0.186 239 G HA3 0.744 4.704 3.960 0.001 0.000 0.186 239 G C -0.022 174.873 174.900 -0.008 0.000 1.411 239 G CA -0.087 45.010 45.100 -0.005 0.000 1.054 239 G HN 0.675 nan 8.290 nan 0.000 0.579 240 G N -2.671 106.118 108.800 -0.018 0.000 2.601 240 G HA2 0.433 4.394 3.960 0.001 0.000 0.291 240 G HA3 0.433 4.394 3.960 0.001 0.000 0.291 240 G C 0.097 174.925 174.900 -0.119 0.000 1.456 240 G CA -0.623 44.389 45.100 -0.147 0.000 0.804 240 G HN 0.305 nan 8.290 nan 0.000 0.499 241 F N 0.445 120.339 119.950 -0.092 0.000 2.126 241 F HA -0.100 4.427 4.527 0.001 0.000 0.299 241 F C 2.738 178.514 175.800 -0.040 0.000 1.096 241 F CA 1.461 59.418 58.000 -0.072 0.000 1.255 241 F CB 0.043 38.983 39.000 -0.100 0.000 0.997 241 F HN 0.534 nan 8.300 nan 0.000 0.479 242 D N 0.881 121.360 120.400 0.131 0.000 2.097 242 D HA -0.176 4.464 4.640 0.001 0.000 0.195 242 D C 1.930 178.286 176.300 0.093 0.000 0.989 242 D CA 1.223 55.292 54.000 0.115 0.000 0.827 242 D CB -0.961 39.925 40.800 0.144 0.000 0.966 242 D HN 0.120 nan 8.370 nan 0.000 0.456 243 L N 0.553 121.833 121.223 0.096 0.000 2.046 243 L HA -0.075 4.266 4.340 0.001 0.000 0.208 243 L C 2.776 179.679 176.870 0.055 0.000 1.077 243 L CA 0.696 55.573 54.840 0.062 0.000 0.747 243 L CB -0.966 41.128 42.059 0.057 0.000 0.896 243 L HN 0.014 nan 8.230 nan 0.000 0.432 244 V N -0.163 119.794 119.914 0.072 0.000 2.343 244 V HA -0.220 3.901 4.120 0.001 0.000 0.247 244 V C 2.558 178.680 176.094 0.047 0.000 1.051 244 V CA 1.830 64.170 62.300 0.067 0.000 1.036 244 V CB -1.315 30.567 31.823 0.100 0.000 0.654 244 V HN 0.569 nan 8.190 nan 0.000 0.451 245 G N -0.980 107.851 108.800 0.051 0.000 2.422 245 G HA2 -0.260 3.700 3.960 0.001 0.000 0.218 245 G HA3 -0.260 3.700 3.960 0.001 0.000 0.218 245 G C 1.625 176.530 174.900 0.008 0.000 1.146 245 G CA 0.998 46.110 45.100 0.020 0.000 0.769 245 G HN 0.415 nan 8.290 nan 0.000 0.547 246 M N 0.419 120.030 119.600 0.019 0.000 2.117 246 M HA -0.073 4.408 4.480 0.001 0.000 0.262 246 M C 2.810 179.109 176.300 -0.002 0.000 1.065 246 M CA 1.699 57.006 55.300 0.012 0.000 1.114 246 M CB -0.548 32.063 32.600 0.018 0.000 1.361 246 M HN 0.150 nan 8.290 nan 0.000 0.408 247 T N 0.181 114.736 114.554 0.002 0.000 2.720 247 T HA -0.119 4.231 4.350 0.001 0.000 0.268 247 T C 1.758 176.444 174.700 -0.023 0.000 1.037 247 T CA 1.605 63.701 62.100 -0.008 0.000 1.144 247 T CB -0.775 68.097 68.868 0.006 0.000 0.864 247 T HN 0.646 nan 8.240 nan 0.000 0.444 248 G N 0.899 109.686 108.800 -0.021 0.000 2.422 248 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 248 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 248 G C 1.700 176.557 174.900 -0.071 0.000 1.146 248 G CA 0.729 45.806 45.100 -0.037 0.000 0.769 248 G HN 0.433 nan 8.290 nan 0.000 0.547 249 V N 1.103 120.974 119.914 -0.072 0.000 2.332 249 V HA -0.252 3.869 4.120 0.001 0.000 0.248 249 V C 2.910 178.904 176.094 -0.167 0.000 1.055 249 V CA 2.216 64.434 62.300 -0.136 0.000 1.038 249 V CB -0.429 31.338 31.823 -0.093 0.000 0.651 249 V HN 0.392 nan 8.190 nan 0.000 0.450 250 M N -0.804 118.741 119.600 -0.091 0.000 2.108 250 M HA -0.185 4.295 4.480 0.001 0.000 0.261 250 M C 2.140 178.385 176.300 -0.091 0.000 1.066 250 M CA 1.959 57.218 55.300 -0.069 0.000 1.107 250 M CB -0.492 32.092 32.600 -0.026 0.000 1.356 250 M HN 0.263 nan 8.290 nan 0.000 0.406 251 L N -0.820 120.351 121.223 -0.087 0.000 2.093 251 L HA -0.088 4.253 4.340 0.001 0.000 0.208 251 L C 2.675 179.464 176.870 -0.135 0.000 1.085 251 L CA 1.221 56.007 54.840 -0.090 0.000 0.755 251 L CB -1.244 40.778 42.059 -0.062 0.000 0.904 251 L HN 0.416 nan 8.230 nan 0.000 0.435 252 G N -0.393 108.311 108.800 -0.160 0.000 2.403 252 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 252 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 252 G C 1.790 176.527 174.900 -0.271 0.000 1.154 252 G CA 0.725 45.705 45.100 -0.199 0.000 0.784 252 G HN 0.435 nan 8.290 nan 0.000 0.538 253 A N 1.207 123.826 122.820 -0.334 0.000 1.898 253 A HA 0.313 4.633 4.320 0.001 0.000 0.216 253 A C 2.803 180.201 177.584 -0.311 0.000 1.181 253 A CA 2.127 53.977 52.037 -0.312 0.000 0.620 253 A CB -0.761 18.094 19.000 -0.242 0.000 0.819 253 A HN 0.709 nan 8.150 nan 0.000 0.442 254 A N -0.058 122.542 122.820 -0.366 0.000 1.877 254 A HA -0.172 4.148 4.320 0.001 0.000 0.216 254 A C 2.179 179.413 177.584 -0.582 0.000 1.186 254 A CA 2.180 53.803 52.037 -0.690 0.000 0.620 254 A CB -0.468 18.330 19.000 -0.337 0.000 0.822 254 A HN 0.447 nan 8.150 nan 0.000 0.443 255 R N -0.331 119.986 120.500 -0.305 0.000 2.127 255 R HA -0.104 4.236 4.340 0.001 0.000 0.238 255 R C 1.739 177.926 176.300 -0.188 0.000 1.134 255 R CA 2.032 58.011 56.100 -0.202 0.000 0.975 255 R CB -1.505 28.715 30.300 -0.134 0.000 0.865 255 R HN 0.476 nan 8.270 nan 0.000 0.447 256 c N -0.195 118.286 118.600 -0.198 0.000 2.576 256 c HA 0.334 4.904 4.570 0.001 0.000 0.267 256 c C 1.199 175.216 174.090 -0.122 0.000 1.364 256 c CA 0.651 56.907 56.329 -0.120 0.000 1.723 256 c CB -1.322 41.150 42.510 -0.064 0.000 1.778 256 c HN 0.774 nan 8.230 nan 0.000 0.572 257 G N 1.035 109.662 108.800 -0.289 0.000 2.246 257 G HA2 -0.234 3.726 3.960 0.001 0.000 0.273 257 G HA3 -0.234 3.726 3.960 0.001 0.000 0.273 257 G C -0.252 174.650 174.900 0.003 0.000 1.055 257 G CA 0.273 45.231 45.100 -0.236 0.000 0.851 257 G HN 0.532 nan 8.290 nan 0.000 0.500 258 L N 0.049 121.244 121.223 -0.047 0.000 2.323 258 L HA 0.664 5.004 4.340 0.001 0.000 0.265 258 L C -2.000 175.031 176.870 0.268 0.000 1.012 258 L CA -2.749 52.193 54.840 0.169 0.000 0.820 258 L CB 2.473 44.677 42.059 0.242 0.000 1.334 258 L HN -0.084 nan 8.230 nan 0.000 0.427 259 P HA 0.251 nan 4.420 nan 0.000 0.282 259 P C -1.268 176.202 177.300 0.284 0.000 1.249 259 P CA -0.347 62.910 63.100 0.263 0.000 0.806 259 P CB 1.600 33.404 31.700 0.172 0.000 0.984 260 V N 3.330 123.386 119.914 0.238 0.000 2.577 260 V HA 0.316 4.436 4.120 0.001 0.000 0.303 260 V C 0.239 176.438 176.094 0.174 0.000 1.042 260 V CA -0.712 61.721 62.300 0.222 0.000 0.872 260 V CB 1.680 33.596 31.823 0.155 0.000 0.998 260 V HN 0.385 nan 8.190 nan 0.000 0.423 261 L N 5.025 126.352 121.223 0.174 0.000 2.290 261 L HA 0.384 4.724 4.340 0.001 0.000 0.284 261 L C -0.144 176.816 176.870 0.149 0.000 1.078 261 L CA -0.413 54.523 54.840 0.160 0.000 0.815 261 L CB 1.149 43.304 42.059 0.160 0.000 1.162 261 L HN 0.426 nan 8.230 nan 0.000 0.435 262 L N 2.993 124.301 121.223 0.142 0.000 2.476 262 L HA 0.137 4.478 4.340 0.001 0.000 0.255 262 L C 0.513 177.486 176.870 0.171 0.000 1.218 262 L CA 0.739 55.664 54.840 0.142 0.000 0.819 262 L CB 0.464 42.617 42.059 0.156 0.000 1.119 262 L HN 0.630 nan 8.230 nan 0.000 0.485 263 D N -1.092 119.396 120.400 0.146 0.000 3.305 263 D HA 0.377 5.018 4.640 0.001 0.000 0.221 263 D C 0.269 176.629 176.300 0.101 0.000 1.187 263 D CA 0.517 54.630 54.000 0.188 0.000 1.276 263 D CB 0.303 41.185 40.800 0.137 0.000 0.924 263 D HN 0.515 nan 8.370 nan 0.000 0.189 264 G N -1.093 107.663 108.800 -0.073 0.000 3.008 264 G HA2 0.206 4.167 3.960 0.001 0.000 0.181 264 G HA3 0.206 4.167 3.960 0.001 0.000 0.181 264 G C 0.525 174.775 174.900 -1.084 0.000 1.309 264 G CA -0.314 44.510 45.100 -0.459 0.000 1.009 264 G HN 0.375 nan 8.290 nan 0.000 0.584 265 F N -0.149 119.234 119.950 -0.945 0.000 2.087 265 F HA -0.175 4.353 4.527 0.001 0.000 0.299 265 F C 2.482 178.021 175.800 -0.435 0.000 1.100 265 F CA 1.247 58.801 58.000 -0.743 0.000 1.226 265 F CB 0.166 39.012 39.000 -0.256 0.000 0.983 265 F HN 0.008 nan 8.300 nan 0.000 0.479 266 L N 0.169 121.221 121.223 -0.285 0.000 2.046 266 L HA -0.205 4.135 4.340 0.001 0.000 0.208 266 L C 2.798 179.523 176.870 -0.242 0.000 1.077 266 L CA 2.099 56.791 54.840 -0.247 0.000 0.747 266 L CB -2.176 39.836 42.059 -0.079 0.000 0.896 266 L HN 0.364 nan 8.230 nan 0.000 0.432 267 S N -1.197 114.366 115.700 -0.229 0.000 2.402 267 S HA -0.186 4.284 4.470 0.001 0.000 0.229 267 S C 2.104 176.680 174.600 -0.040 0.000 1.021 267 S CA 0.631 58.768 58.200 -0.106 0.000 0.974 267 S CB -0.808 62.372 63.200 -0.034 0.000 0.800 267 S HN 0.497 nan 8.310 nan 0.000 0.484 268 Y N 1.913 122.121 120.300 -0.154 0.000 2.145 268 Y HA -0.119 4.432 4.550 0.001 0.000 0.286 268 Y C 3.233 179.010 175.900 -0.204 0.000 1.145 268 Y CA 0.647 58.641 58.100 -0.177 0.000 1.148 268 Y CB -0.707 37.644 38.460 -0.181 0.000 0.981 268 Y HN 0.276 nan 8.280 nan 0.000 0.507 269 S N 0.358 115.955 115.700 -0.171 0.000 2.368 269 S HA -0.317 4.153 4.470 0.001 0.000 0.226 269 S C 2.314 176.891 174.600 -0.038 0.000 1.044 269 S CA 1.376 59.491 58.200 -0.141 0.000 1.062 269 S CB -0.655 62.408 63.200 -0.229 0.000 0.931 269 S HN 0.550 nan 8.310 nan 0.000 0.440 270 A N 1.102 123.894 122.820 -0.047 0.000 1.933 270 A HA 0.112 4.433 4.320 0.001 0.000 0.218 270 A C 2.317 179.874 177.584 -0.046 0.000 1.175 270 A CA 1.772 53.796 52.037 -0.021 0.000 0.628 270 A CB -0.987 18.005 19.000 -0.013 0.000 0.814 270 A HN 0.544 nan 8.150 nan 0.000 0.444 271 A N -0.284 122.511 122.820 -0.040 0.000 1.930 271 A HA 0.006 4.327 4.320 0.001 0.000 0.217 271 A C 2.141 179.640 177.584 -0.142 0.000 1.175 271 A CA 1.370 53.374 52.037 -0.056 0.000 0.627 271 A CB -0.563 18.431 19.000 -0.010 0.000 0.815 271 A HN 0.466 nan 8.150 nan 0.000 0.443 272 L N -0.687 120.419 121.223 -0.194 0.000 2.012 272 L HA -0.236 4.104 4.340 0.001 0.000 0.210 272 L C 3.117 179.546 176.870 -0.734 0.000 1.073 272 L CA 1.246 55.836 54.840 -0.416 0.000 0.748 272 L CB -0.549 41.279 42.059 -0.385 0.000 0.891 272 L HN 0.437 nan 8.230 nan 0.000 0.431 273 A N -0.149 122.321 122.820 -0.584 0.000 1.877 273 A HA -0.177 4.144 4.320 0.001 0.000 0.216 273 A C 2.534 179.988 177.584 -0.216 0.000 1.186 273 A CA 1.767 53.562 52.037 -0.403 0.000 0.620 273 A CB -0.807 18.212 19.000 0.032 0.000 0.822 273 A HN 0.407 nan 8.150 nan 0.000 0.443 274 A N -0.915 121.818 122.820 -0.145 0.000 1.883 274 A HA -0.209 4.111 4.320 0.001 0.000 0.217 274 A C 2.293 179.819 177.584 -0.095 0.000 1.186 274 A CA 1.794 53.779 52.037 -0.086 0.000 0.624 274 A CB -1.341 17.625 19.000 -0.057 0.000 0.822 274 A HN 0.619 nan 8.150 nan 0.000 0.444 275 C N -1.325 117.895 119.300 -0.134 0.000 2.432 275 C HA -0.037 4.423 4.460 0.001 0.000 0.280 275 C C 2.799 177.715 174.990 -0.123 0.000 1.353 275 C CA 1.316 60.266 59.018 -0.114 0.000 1.766 275 C CB -1.017 26.651 27.740 -0.120 0.000 1.924 275 C HN 0.767 nan 8.230 nan 0.000 0.509 276 Q N 0.967 120.647 119.800 -0.199 0.000 2.123 276 Q HA 0.026 4.366 4.340 0.001 0.000 0.199 276 Q C 1.849 177.821 176.000 -0.048 0.000 0.966 276 Q CA 1.612 57.331 55.803 -0.141 0.000 0.845 276 Q CB -0.320 28.287 28.738 -0.217 0.000 0.907 276 Q HN 0.661 nan 8.270 nan 0.000 0.439 277 I N -0.303 120.239 120.570 -0.046 0.000 2.286 277 I HA -0.025 4.146 4.170 0.001 0.000 0.245 277 I C 0.342 176.453 176.117 -0.010 0.000 1.104 277 I CA 0.799 62.093 61.300 -0.010 0.000 1.397 277 I CB 0.082 38.079 38.000 -0.005 0.000 1.072 277 I HN 0.161 nan 8.210 nan 0.000 0.417 278 A N 0.031 122.839 122.820 -0.020 0.000 2.611 278 A HA 0.466 4.787 4.320 0.001 0.000 0.282 278 A C -2.200 175.381 177.584 -0.005 0.000 1.114 278 A CA -0.863 51.169 52.037 -0.007 0.000 0.800 278 A CB 0.393 19.390 19.000 -0.004 0.000 1.325 278 A HN -0.127 nan 8.150 nan 0.000 0.411 279 P HA -0.101 nan 4.420 nan 0.000 0.220 279 P C 1.584 178.894 177.300 0.017 0.000 1.148 279 P CA 1.712 64.809 63.100 -0.005 0.000 0.803 279 P CB 0.272 31.967 31.700 -0.008 0.000 0.782 280 A N -0.660 122.182 122.820 0.037 0.000 2.225 280 A HA -0.094 4.226 4.320 0.001 0.000 0.215 280 A C 2.165 179.842 177.584 0.155 0.000 1.164 280 A CA 1.078 53.162 52.037 0.079 0.000 0.710 280 A CB -1.477 17.572 19.000 0.082 0.000 0.780 280 A HN 0.075 nan 8.150 nan 0.000 0.473 281 V N -0.439 119.541 119.914 0.111 0.000 2.591 281 V HA -0.160 3.961 4.120 0.001 0.000 0.249 281 V C 2.577 178.774 176.094 0.172 0.000 1.053 281 V CA 1.852 64.248 62.300 0.160 0.000 1.068 281 V CB -0.624 31.233 31.823 0.057 0.000 0.689 281 V HN 0.619 nan 8.190 nan 0.000 0.462 282 R N 1.674 122.212 120.500 0.064 0.000 2.133 282 R HA -0.164 4.176 4.340 0.001 0.000 0.245 282 R C -0.351 175.932 176.300 -0.029 0.000 1.137 282 R CA 2.458 58.562 56.100 0.007 0.000 0.947 282 R CB -1.972 28.313 30.300 -0.025 0.000 0.865 282 R HN 0.412 nan 8.270 nan 0.000 0.437 283 P HA -0.083 nan 4.420 nan 0.000 0.225 283 P C 0.424 177.504 177.300 -0.367 0.000 1.148 283 P CA 1.176 64.113 63.100 -0.270 0.000 0.779 283 P CB -0.147 31.309 31.700 -0.406 0.000 0.780 284 Y N -1.542 118.762 120.300 0.007 0.000 2.500 284 Y HA 0.104 4.655 4.550 0.001 0.000 0.270 284 Y C 1.115 177.035 175.900 0.034 0.000 1.134 284 Y CA -0.359 57.755 58.100 0.023 0.000 1.293 284 Y CB -0.344 38.129 38.460 0.021 0.000 1.063 284 Y HN -0.154 nan 8.280 nan 0.000 0.534 285 L N 1.118 122.410 121.223 0.116 0.000 2.371 285 L HA 0.242 4.582 4.340 0.001 0.000 0.272 285 L C -0.281 176.628 176.870 0.064 0.000 1.124 285 L CA -0.495 54.396 54.840 0.085 0.000 0.816 285 L CB 0.438 42.522 42.059 0.041 0.000 1.129 285 L HN 0.019 nan 8.230 nan 0.000 0.448 286 I N 4.915 125.537 120.570 0.087 0.000 2.478 286 I HA 0.332 4.502 4.170 0.001 0.000 0.287 286 I C -2.253 173.915 176.117 0.085 0.000 1.042 286 I CA -1.843 59.519 61.300 0.103 0.000 1.067 286 I CB 2.236 40.339 38.000 0.171 0.000 1.233 286 I HN 0.435 nan 8.210 nan 0.000 0.431 287 P HA 0.156 nan 4.420 nan 0.000 0.272 287 P C -0.005 177.331 177.300 0.059 0.000 1.230 287 P CA -0.126 62.939 63.100 -0.059 0.000 0.788 287 P CB 1.351 32.893 31.700 -0.263 0.000 0.949 288 S N 0.060 115.844 115.700 0.140 0.000 3.226 288 S HA 0.148 4.619 4.470 0.001 0.000 0.195 288 S C 0.695 175.485 174.600 0.315 0.000 0.793 288 S CA -0.091 58.277 58.200 0.280 0.000 0.816 288 S CB -0.587 62.806 63.200 0.321 0.000 0.847 288 S HN 0.758 nan 8.310 nan 0.000 0.630 289 H N -0.218 118.957 119.070 0.175 0.000 2.797 289 H HA 0.624 5.181 4.556 0.001 0.000 0.362 289 H C -1.919 173.535 175.328 0.210 0.000 1.183 289 H CA -1.296 54.870 56.048 0.196 0.000 1.197 289 H CB 0.925 30.797 29.762 0.185 0.000 1.835 289 H HN 0.350 nan 8.280 nan 0.000 0.567 290 F N 2.219 122.113 119.950 -0.093 0.000 2.303 290 F HA 0.229 4.756 4.527 0.001 0.000 0.368 290 F C 0.697 176.433 175.800 -0.108 0.000 1.105 290 F CA -0.486 57.398 58.000 -0.193 0.000 1.153 290 F CB 0.380 39.112 39.000 -0.447 0.000 1.362 290 F HN 0.611 nan 8.300 nan 0.000 0.511 291 S N 3.851 119.621 115.700 0.116 0.000 2.558 291 S HA 0.244 4.715 4.470 0.001 0.000 0.291 291 S C 1.279 176.028 174.600 0.248 0.000 1.306 291 S CA 0.113 58.404 58.200 0.153 0.000 1.056 291 S CB 0.739 63.953 63.200 0.024 0.000 0.836 291 S HN 0.810 nan 8.310 nan 0.000 0.504 292 A N 3.254 126.169 122.820 0.158 0.000 2.235 292 A HA 0.189 4.509 4.320 0.001 0.000 0.208 292 A C 0.707 178.296 177.584 0.008 0.000 1.172 292 A CA 0.202 52.285 52.037 0.077 0.000 0.786 292 A CB -0.459 18.573 19.000 0.052 0.000 0.804 292 A HN 0.892 nan 8.150 nan 0.000 0.479 293 E N 0.482 120.659 120.200 -0.038 0.000 2.344 293 E HA 0.162 4.513 4.350 0.001 0.000 0.270 293 E C 1.191 177.651 176.600 -0.232 0.000 1.021 293 E CA 0.014 56.277 56.400 -0.228 0.000 0.887 293 E CB 0.707 30.119 29.700 -0.480 0.000 0.997 293 E HN 0.326 nan 8.360 nan 0.000 0.429 294 K N 3.122 123.388 120.400 -0.223 0.000 2.077 294 K HA -0.226 4.095 4.320 0.001 0.000 0.213 294 K C 1.468 177.996 176.600 -0.120 0.000 1.051 294 K CA 2.019 58.221 56.287 -0.140 0.000 0.929 294 K CB -0.484 31.939 32.500 -0.128 0.000 0.715 294 K HN 0.661 nan 8.250 nan 0.000 0.451 295 G N -0.694 107.935 108.800 -0.285 0.000 2.848 295 G HA2 -0.012 3.948 3.960 0.001 0.000 0.208 295 G HA3 -0.012 3.948 3.960 0.001 0.000 0.208 295 G C 1.319 176.338 174.900 0.199 0.000 1.152 295 G CA 0.547 45.615 45.100 -0.053 0.000 0.789 295 G HN 0.459 nan 8.290 nan 0.000 0.531 296 A N 1.127 124.022 122.820 0.125 0.000 1.883 296 A HA 0.001 4.321 4.320 0.001 0.000 0.217 296 A C 2.731 180.404 177.584 0.148 0.000 1.186 296 A CA 2.671 54.926 52.037 0.364 0.000 0.624 296 A CB -0.823 18.419 19.000 0.403 0.000 0.822 296 A HN 0.528 nan 8.150 nan 0.000 0.444 297 R N -0.202 120.426 120.500 0.214 0.000 2.091 297 R HA -0.073 4.267 4.340 0.001 0.000 0.238 297 R C 2.104 178.451 176.300 0.078 0.000 1.136 297 R CA 1.897 58.102 56.100 0.175 0.000 0.959 297 R CB -1.465 28.999 30.300 0.274 0.000 0.856 297 R HN 0.649 nan 8.270 nan 0.000 0.437 298 I N 0.420 121.066 120.570 0.126 0.000 2.179 298 I HA -0.198 3.973 4.170 0.001 0.000 0.242 298 I C 3.102 179.316 176.117 0.162 0.000 1.088 298 I CA 1.344 62.736 61.300 0.154 0.000 1.357 298 I CB -0.283 37.797 38.000 0.134 0.000 1.051 298 I HN 0.483 nan 8.210 nan 0.000 0.409 299 A N 0.576 123.473 122.820 0.129 0.000 1.902 299 A HA -0.163 4.157 4.320 0.001 0.000 0.217 299 A C 2.278 179.810 177.584 -0.086 0.000 1.181 299 A CA 1.428 53.508 52.037 0.071 0.000 0.623 299 A CB -0.845 18.270 19.000 0.191 0.000 0.818 299 A HN 0.384 nan 8.150 nan 0.000 0.443 300 L N -0.903 120.154 121.223 -0.277 0.000 2.093 300 L HA -0.157 4.184 4.340 0.001 0.000 0.208 300 L C 3.068 179.808 176.870 -0.216 0.000 1.085 300 L CA 0.897 55.480 54.840 -0.428 0.000 0.755 300 L CB -0.447 41.201 42.059 -0.684 0.000 0.904 300 L HN 0.443 nan 8.230 nan 0.000 0.435 301 A N -1.019 121.741 122.820 -0.099 0.000 1.902 301 A HA -0.228 4.093 4.320 0.001 0.000 0.217 301 A C 2.106 179.615 177.584 -0.125 0.000 1.181 301 A CA 1.323 53.311 52.037 -0.081 0.000 0.623 301 A CB -0.784 18.204 19.000 -0.021 0.000 0.818 301 A HN 0.438 nan 8.150 nan 0.000 0.443 302 H N -1.405 117.619 119.070 -0.076 0.000 2.491 302 H HA -0.018 4.539 4.556 0.001 0.000 0.290 302 H C 1.103 176.377 175.328 -0.090 0.000 1.050 302 H CA 1.133 57.144 56.048 -0.061 0.000 1.309 302 H CB 0.169 29.914 29.762 -0.029 0.000 1.392 302 H HN 0.295 nan 8.280 nan 0.000 0.554 303 L N 0.231 121.428 121.223 -0.044 0.000 2.567 303 L HA 0.039 4.379 4.340 0.001 0.000 0.225 303 L C 0.864 177.666 176.870 -0.114 0.000 1.119 303 L CA 0.513 55.297 54.840 -0.095 0.000 0.871 303 L CB -0.303 41.669 42.059 -0.145 0.000 1.036 303 L HN 0.018 nan 8.230 nan 0.000 0.459 304 S N -0.014 115.611 115.700 -0.124 0.000 3.706 304 S HA -0.222 4.249 4.470 0.001 0.000 0.363 304 S C 0.359 174.880 174.600 -0.131 0.000 0.999 304 S CA 0.617 58.746 58.200 -0.119 0.000 1.143 304 S CB -1.610 61.532 63.200 -0.096 0.000 0.902 304 S HN 0.398 nan 8.310 nan 0.000 0.476 305 M N 0.858 120.349 119.600 -0.181 0.000 2.383 305 M HA 0.538 5.018 4.480 0.001 0.000 0.325 305 M C 0.065 176.221 176.300 -0.240 0.000 1.092 305 M CA -0.024 55.149 55.300 -0.211 0.000 0.961 305 M CB 2.040 34.483 32.600 -0.262 0.000 1.672 305 M HN 0.341 nan 8.290 nan 0.000 0.438 306 E N 3.685 123.759 120.200 -0.210 0.000 2.141 306 E HA 0.586 4.937 4.350 0.001 0.000 0.259 306 E C -2.964 173.494 176.600 -0.237 0.000 0.883 306 E CA -1.966 54.341 56.400 -0.154 0.000 0.744 306 E CB 0.563 30.233 29.700 -0.049 0.000 1.150 306 E HN 0.336 nan 8.360 nan 0.000 0.420 307 P HA 0.184 nan 4.420 nan 0.000 0.272 307 P C -0.007 177.271 177.300 -0.037 0.000 1.230 307 P CA -0.224 62.757 63.100 -0.198 0.000 0.788 307 P CB 0.525 32.182 31.700 -0.072 0.000 0.949 308 Y N -0.123 120.294 120.300 0.194 0.000 2.286 308 Y HA 0.053 4.603 4.550 0.001 0.000 0.293 308 Y C 0.985 177.038 175.900 0.254 0.000 1.124 308 Y CA 0.844 59.054 58.100 0.184 0.000 1.178 308 Y CB -0.454 38.084 38.460 0.131 0.000 1.010 308 Y HN 0.118 nan 8.280 nan 0.000 0.536 309 L N 0.514 122.017 121.223 0.467 0.000 2.295 309 L HA 0.269 4.610 4.340 0.001 0.000 0.285 309 L C -1.021 176.186 176.870 0.560 0.000 1.035 309 L CA -0.947 54.154 54.840 0.436 0.000 0.806 309 L CB 0.686 42.950 42.059 0.342 0.000 1.214 309 L HN 0.098 nan 8.230 nan 0.000 0.426 310 H N 5.071 124.257 119.070 0.194 0.000 2.632 310 H HA 0.393 4.949 4.556 0.001 0.000 0.258 310 H C 0.319 175.723 175.328 0.127 0.000 1.278 310 H CA -0.318 55.824 56.048 0.157 0.000 1.352 310 H CB 0.788 30.591 29.762 0.068 0.000 1.418 310 H HN 0.399 nan 8.280 nan 0.000 0.513 311 M N 0.611 120.350 119.600 0.232 0.000 2.306 311 M HA 0.306 4.787 4.480 0.001 0.000 0.292 311 M C 1.071 177.442 176.300 0.118 0.000 1.018 311 M CA 0.134 55.525 55.300 0.151 0.000 1.007 311 M CB -0.027 32.639 32.600 0.110 0.000 1.510 311 M HN 0.602 nan 8.290 nan 0.000 0.537 312 A N 1.249 124.147 122.820 0.129 0.000 2.832 312 A HA -0.216 4.104 4.320 0.001 0.000 0.280 312 A C 0.311 177.962 177.584 0.112 0.000 1.464 312 A CA 0.749 52.843 52.037 0.094 0.000 0.804 312 A CB -2.269 16.761 19.000 0.050 0.000 1.020 312 A HN 0.557 nan 8.150 nan 0.000 0.563 313 M N -0.779 118.926 119.600 0.175 0.000 2.250 313 M HA 0.469 4.949 4.480 0.001 0.000 0.344 313 M C 1.227 177.644 176.300 0.194 0.000 1.150 313 M CA 0.735 56.112 55.300 0.128 0.000 1.147 313 M CB 0.676 33.252 32.600 -0.041 0.000 1.498 313 M HN 0.529 nan 8.290 nan 0.000 0.461 314 R N 1.948 122.519 120.500 0.117 0.000 2.433 314 R HA 0.178 4.519 4.340 0.001 0.000 0.274 314 R C -0.619 175.725 176.300 0.073 0.000 1.189 314 R CA -0.278 55.888 56.100 0.110 0.000 1.307 314 R CB -0.436 29.906 30.300 0.070 0.000 1.385 314 R HN 0.631 nan 8.270 nan 0.000 0.752 315 L N 0.234 121.496 121.223 0.065 0.000 2.316 315 L HA 0.510 4.851 4.340 0.001 0.000 0.207 315 L C 0.982 177.884 176.870 0.053 0.000 1.070 315 L CA 2.011 56.879 54.840 0.046 0.000 0.820 315 L CB 0.265 42.339 42.059 0.026 0.000 0.992 315 L HN 0.636 nan 8.230 nan 0.000 0.466 316 G N -0.134 108.707 108.800 0.068 0.000 2.512 316 G HA2 -0.297 3.663 3.960 0.001 0.000 0.240 316 G HA3 -0.297 3.663 3.960 0.001 0.000 0.240 316 G C 0.339 175.273 174.900 0.055 0.000 1.246 316 G CA 0.123 45.263 45.100 0.067 0.000 0.919 316 G HN 0.447 nan 8.290 nan 0.000 0.577 317 E N -1.613 118.619 120.200 0.054 0.000 3.870 317 E HA -0.247 4.103 4.350 0.001 0.000 0.329 317 E C 1.594 178.230 176.600 0.060 0.000 0.702 317 E CA 2.007 58.439 56.400 0.053 0.000 1.174 317 E CB -1.579 28.147 29.700 0.043 0.000 1.619 317 E HN 2.774 nan 8.360 nan 0.000 0.441 318 G N -0.140 108.701 108.800 0.068 0.000 2.131 318 G HA2 -0.351 3.609 3.960 0.001 0.000 0.223 318 G HA3 -0.351 3.609 3.960 0.001 0.000 0.223 318 G C 0.831 175.770 174.900 0.065 0.000 0.990 318 G CA 1.150 46.298 45.100 0.080 0.000 0.671 318 G HN 0.754 nan 8.290 nan 0.000 0.521 319 S N -0.559 115.164 115.700 0.038 0.000 2.382 319 S HA 0.084 4.554 4.470 0.001 0.000 0.228 319 S C 2.492 177.071 174.600 -0.035 0.000 1.027 319 S CA 1.754 59.955 58.200 0.003 0.000 0.991 319 S CB -0.655 62.536 63.200 -0.016 0.000 0.823 319 S HN 1.522 nan 8.310 nan 0.000 0.469 320 G N 1.523 110.273 108.800 -0.084 0.000 2.408 320 G HA2 0.119 4.079 3.960 0.001 0.000 0.217 320 G HA3 0.119 4.079 3.960 0.001 0.000 0.217 320 G C 1.672 176.630 174.900 0.097 0.000 1.150 320 G CA 0.755 45.759 45.100 -0.160 0.000 0.776 320 G HN 0.759 nan 8.290 nan 0.000 0.542 321 A N 1.318 124.222 122.820 0.141 0.000 1.883 321 A HA 0.203 4.524 4.320 0.001 0.000 0.217 321 A C 2.826 180.475 177.584 0.108 0.000 1.186 321 A CA 2.399 54.523 52.037 0.146 0.000 0.624 321 A CB -0.861 18.222 19.000 0.139 0.000 0.822 321 A HN 0.788 nan 8.150 nan 0.000 0.444 322 A N -0.752 122.115 122.820 0.078 0.000 1.902 322 A HA -0.045 4.275 4.320 0.001 0.000 0.217 322 A C 2.105 179.721 177.584 0.053 0.000 1.181 322 A CA 1.717 53.790 52.037 0.060 0.000 0.623 322 A CB -0.623 18.405 19.000 0.047 0.000 0.818 322 A HN 0.607 nan 8.150 nan 0.000 0.443 323 L N -0.433 120.818 121.223 0.046 0.000 2.127 323 L HA -0.073 4.267 4.340 0.001 0.000 0.211 323 L C 2.503 179.416 176.870 0.072 0.000 1.089 323 L CA 1.992 56.858 54.840 0.044 0.000 0.757 323 L CB -0.478 41.591 42.059 0.018 0.000 0.899 323 L HN 0.347 nan 8.230 nan 0.000 0.434 324 A N -1.809 121.073 122.820 0.104 0.000 2.218 324 A HA -0.020 4.301 4.320 0.001 0.000 0.209 324 A C 2.165 179.800 177.584 0.086 0.000 1.168 324 A CA 0.665 52.778 52.037 0.126 0.000 0.804 324 A CB -0.459 18.666 19.000 0.208 0.000 0.834 324 A HN 0.449 nan 8.150 nan 0.000 0.482 325 M N -0.010 119.632 119.600 0.070 0.000 2.108 325 M HA -0.119 4.362 4.480 0.001 0.000 0.261 325 M C -0.746 175.571 176.300 0.028 0.000 1.066 325 M CA 1.827 57.157 55.300 0.048 0.000 1.107 325 M CB -1.106 31.518 32.600 0.040 0.000 1.356 325 M HN 0.169 nan 8.290 nan 0.000 0.406 326 P HA -0.079 nan 4.420 nan 0.000 0.220 326 P C 1.266 178.566 177.300 -0.001 0.000 1.148 326 P CA 1.225 64.332 63.100 0.013 0.000 0.803 326 P CB -0.229 31.481 31.700 0.016 0.000 0.782 327 I N -1.292 119.271 120.570 -0.011 0.000 2.252 327 I HA -0.183 3.988 4.170 0.001 0.000 0.245 327 I C 2.160 178.233 176.117 -0.073 0.000 1.102 327 I CA 1.185 62.446 61.300 -0.065 0.000 1.385 327 I CB -0.741 37.187 38.000 -0.120 0.000 1.064 327 I HN -0.182 nan 8.210 nan 0.000 0.414 328 V N 0.800 120.693 119.914 -0.035 0.000 2.343 328 V HA -0.266 3.854 4.120 0.001 0.000 0.247 328 V C 2.312 178.403 176.094 -0.004 0.000 1.051 328 V CA 1.876 64.165 62.300 -0.018 0.000 1.036 328 V CB -0.714 31.119 31.823 0.016 0.000 0.654 328 V HN 0.443 nan 8.190 nan 0.000 0.451 329 E N 0.256 120.458 120.200 0.004 0.000 2.204 329 E HA -0.154 4.197 4.350 0.001 0.000 0.194 329 E C 2.298 178.913 176.600 0.026 0.000 0.989 329 E CA 1.130 57.539 56.400 0.016 0.000 0.824 329 E CB -0.265 29.442 29.700 0.012 0.000 0.756 329 E HN 0.625 nan 8.360 nan 0.000 0.477 330 A N 1.543 124.369 122.820 0.010 0.000 1.898 330 A HA -0.052 4.269 4.320 0.001 0.000 0.216 330 A C 2.402 180.004 177.584 0.030 0.000 1.181 330 A CA 1.444 53.490 52.037 0.014 0.000 0.620 330 A CB -0.473 18.521 19.000 -0.010 0.000 0.819 330 A HN 0.280 nan 8.150 nan 0.000 0.442 331 A N -1.036 121.792 122.820 0.012 0.000 1.972 331 A HA -0.152 4.169 4.320 0.001 0.000 0.219 331 A C 2.246 179.886 177.584 0.094 0.000 1.169 331 A CA 1.678 53.734 52.037 0.032 0.000 0.635 331 A CB -1.134 17.861 19.000 -0.009 0.000 0.810 331 A HN 0.600 nan 8.150 nan 0.000 0.446 332 C N -1.242 118.118 119.300 0.101 0.000 2.466 332 C HA 0.161 4.621 4.460 0.001 0.000 0.278 332 C C 3.299 178.469 174.990 0.299 0.000 1.288 332 C CA 0.532 59.670 59.018 0.200 0.000 1.722 332 C CB -1.240 26.591 27.740 0.151 0.000 2.017 332 C HN 0.713 nan 8.230 nan 0.000 0.488 333 A N 0.662 123.590 122.820 0.179 0.000 1.877 333 A HA -0.249 4.071 4.320 0.001 0.000 0.216 333 A C 2.215 179.891 177.584 0.153 0.000 1.186 333 A CA 2.089 54.219 52.037 0.154 0.000 0.620 333 A CB -0.777 18.274 19.000 0.085 0.000 0.822 333 A HN 0.650 nan 8.150 nan 0.000 0.443 334 M N -1.703 117.973 119.600 0.125 0.000 2.065 334 M HA -0.182 4.299 4.480 0.001 0.000 0.259 334 M C 2.119 178.489 176.300 0.117 0.000 1.069 334 M CA 2.544 57.901 55.300 0.096 0.000 1.110 334 M CB -0.386 32.260 32.600 0.077 0.000 1.328 334 M HN 0.404 nan 8.290 nan 0.000 0.405 335 F N 0.673 120.631 119.950 0.013 0.000 2.091 335 F HA -0.308 4.219 4.527 0.000 0.000 0.299 335 F C 2.352 178.125 175.800 -0.045 0.000 1.103 335 F CA 2.216 60.191 58.000 -0.042 0.000 1.228 335 F CB -0.405 38.477 39.000 -0.197 0.000 0.984 335 F HN 0.333 nan 8.300 nan 0.000 0.477 336 H N -1.170 118.068 119.070 0.280 0.000 2.465 336 H HA 0.118 4.674 4.556 0.001 0.000 0.289 336 H C 1.227 176.603 175.328 0.079 0.000 1.022 336 H CA 1.439 57.587 56.048 0.166 0.000 1.340 336 H CB -0.330 29.538 29.762 0.177 0.000 1.437 336 H HN 0.442 nan 8.280 nan 0.000 0.539 337 N N -0.095 118.710 118.700 0.175 0.000 2.254 337 N HA 0.103 4.843 4.740 0.001 0.000 0.190 337 N C 0.249 175.785 175.510 0.044 0.000 1.107 337 N CA -0.200 52.909 53.050 0.098 0.000 0.869 337 N CB 0.799 39.337 38.487 0.085 0.000 0.983 337 N HN 0.037 nan 8.380 nan 0.000 0.487 338 M N 1.165 120.776 119.600 0.017 0.000 2.240 338 M HA 0.153 4.633 4.480 0.001 0.000 0.333 338 M C 1.036 177.308 176.300 -0.047 0.000 1.110 338 M CA -0.195 55.091 55.300 -0.024 0.000 1.173 338 M CB 0.701 33.269 32.600 -0.054 0.000 1.458 338 M HN 0.103 nan 8.290 nan 0.000 0.458 339 G N 1.508 110.280 108.800 -0.047 0.000 2.588 339 G HA2 0.393 4.354 3.960 0.001 0.000 0.281 339 G HA3 0.393 4.354 3.960 0.001 0.000 0.281 339 G C -0.945 173.900 174.900 -0.091 0.000 1.236 339 G CA -0.608 44.461 45.100 -0.053 0.000 0.969 339 G HN 0.750 nan 8.290 nan 0.000 0.504 340 E N -0.353 119.797 120.200 -0.083 0.000 2.195 340 E HA 0.302 4.652 4.350 0.001 0.000 0.271 340 E C 0.975 177.532 176.600 -0.072 0.000 0.923 340 E CA -0.765 55.573 56.400 -0.103 0.000 0.790 340 E CB 2.619 32.253 29.700 -0.110 0.000 1.155 340 E HN 0.267 nan 8.360 nan 0.000 0.402 341 L N 1.444 122.622 121.223 -0.076 0.000 2.021 341 L HA -0.324 4.017 4.340 0.001 0.000 0.215 341 L C 2.400 179.244 176.870 -0.043 0.000 1.074 341 L CA 1.972 56.779 54.840 -0.055 0.000 0.760 341 L CB -0.533 41.492 42.059 -0.057 0.000 0.889 341 L HN 0.762 nan 8.230 nan 0.000 0.433 342 A N -0.180 122.613 122.820 -0.045 0.000 1.883 342 A HA -0.233 4.087 4.320 0.001 0.000 0.217 342 A C 2.474 180.042 177.584 -0.027 0.000 1.186 342 A CA 1.926 53.943 52.037 -0.033 0.000 0.624 342 A CB -0.825 18.156 19.000 -0.032 0.000 0.822 342 A HN 0.453 nan 8.150 nan 0.000 0.444 343 A N -1.129 121.673 122.820 -0.030 0.000 2.070 343 A HA 0.001 4.321 4.320 0.001 0.000 0.220 343 A C 2.133 179.705 177.584 -0.020 0.000 1.159 343 A CA 1.846 53.870 52.037 -0.022 0.000 0.656 343 A CB -0.462 18.524 19.000 -0.023 0.000 0.800 343 A HN 0.416 nan 8.150 nan 0.000 0.453 344 S N -0.960 114.726 115.700 -0.023 0.000 2.556 344 S HA 0.126 4.597 4.470 0.001 0.000 0.216 344 S C 0.339 174.928 174.600 -0.018 0.000 0.970 344 S CA 0.109 58.297 58.200 -0.020 0.000 0.912 344 S CB -0.366 62.821 63.200 -0.022 0.000 0.790 344 S HN 0.759 nan 8.310 nan 0.000 0.504 345 N N 0.727 119.416 118.700 -0.018 0.000 2.747 345 N HA -0.146 4.595 4.740 0.001 0.000 0.249 345 N C -0.913 174.587 175.510 -0.017 0.000 1.107 345 N CA 0.325 53.365 53.050 -0.016 0.000 0.707 345 N CB -1.160 37.320 38.487 -0.012 0.000 1.054 345 N HN 0.415 nan 8.380 nan 0.000 0.555 346 I N 0.941 121.499 120.570 -0.020 0.000 2.315 346 I HA 0.291 4.461 4.170 0.001 0.000 0.291 346 I C 0.202 176.306 176.117 -0.021 0.000 1.006 346 I CA -0.786 60.501 61.300 -0.020 0.000 1.265 346 I CB 1.166 39.152 38.000 -0.023 0.000 1.387 346 I HN -0.209 nan 8.210 nan 0.000 0.475 347 V N 7.752 127.655 119.914 -0.018 0.000 2.409 347 V HA 0.487 4.607 4.120 0.001 0.000 0.291 347 V C -0.170 175.914 176.094 -0.015 0.000 1.020 347 V CA -0.557 61.733 62.300 -0.017 0.000 0.848 347 V CB 1.499 33.314 31.823 -0.014 0.000 0.990 347 V HN 0.477 nan 8.190 nan 0.000 0.430 348 L N 5.473 126.686 121.223 -0.017 0.000 2.365 348 L HA 0.667 5.007 4.340 0.001 0.000 0.273 348 L C -1.577 175.285 176.870 -0.013 0.000 1.000 348 L CA -1.616 53.215 54.840 -0.015 0.000 0.819 348 L CB 1.270 43.319 42.059 -0.017 0.000 1.284 348 L HN 0.500 nan 8.230 nan 0.000 0.418 349 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 31.695 31.700 -0.007 0.000 0.726