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 2z66_1_D DATA FIRST_RESID 24 DATA SEQUENCE cPSRcScSGT EIRcNSKGLT SVPTGIPSSA TRLELESNKL QSLPHGVFDK DATA SEQUENCE LTQLTKLSLS SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXN GLSFKGCCSQ SDFGTTSLKY LDLSFNGVIT MSSNFLGLEQ DATA SEQUENCE LEHLDFQHSN LKQMSEFSVF LSLRNLIYLD ISHTHTRVAF NGIFNGLSSL DATA SEQUENCE EVLKMAGNSF QENFLPDIFT ELRNLTFLDL SQCQLEQLSP TAFNSLSSLQ DATA SEQUENCE VLNMSHNNFF SLDTFPYKCL NSLQVLDYSL NHIMTSKKQE LQHFPSSLAF DATA SEQUENCE LNLTQNDFAc TcEHQSFLQW IKDQRQLLVE VERMEcATPS DKQGMPVLSL DATA SEQUENCE NITc 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 24 c HA 0.000 nan 4.570 nan 0.000 0.325 24 c C 0.000 174.095 174.090 0.009 0.000 1.270 24 c CA 0.000 56.332 56.329 0.005 0.000 1.963 24 c CB 0.000 42.511 42.510 0.001 0.000 2.134 25 P HA 0.213 nan 4.420 nan 0.000 0.266 25 P C -0.348 176.960 177.300 0.014 0.000 1.193 25 P CA 0.291 63.401 63.100 0.017 0.000 0.770 25 P CB 0.529 32.245 31.700 0.026 0.000 0.836 26 S N 2.552 118.260 115.700 0.013 0.000 2.552 26 S HA 0.024 4.494 4.470 -0.001 0.000 0.289 26 S C 0.736 175.343 174.600 0.012 0.000 1.304 26 S CA -0.030 58.176 58.200 0.011 0.000 1.063 26 S CB -0.195 63.011 63.200 0.010 0.000 0.848 26 S HN 0.465 nan 8.310 nan 0.000 0.499 27 R N -1.546 118.959 120.500 0.009 0.000 3.963 27 R HA -0.161 4.178 4.340 -0.001 0.000 0.394 27 R C -0.603 175.702 176.300 0.009 0.000 1.131 27 R CA 0.735 56.840 56.100 0.008 0.000 1.059 27 R CB -2.667 27.640 30.300 0.011 0.000 1.614 27 R HN 0.596 nan 8.270 nan 0.000 0.546 28 c N -0.488 118.117 118.600 0.008 0.000 2.595 28 c HA 0.708 5.277 4.570 -0.001 0.000 0.338 28 c C 0.709 174.798 174.090 -0.001 0.000 1.219 28 c CA -0.584 55.748 56.329 0.006 0.000 1.811 28 c CB 2.148 44.664 42.510 0.011 0.000 2.313 28 c HN 0.314 nan 8.230 nan 0.000 0.499 29 S N 0.205 115.901 115.700 -0.007 0.000 2.454 29 S HA 0.563 5.032 4.470 -0.001 0.000 0.306 29 S C -0.860 173.731 174.600 -0.015 0.000 1.100 29 S CA -0.382 57.811 58.200 -0.012 0.000 1.087 29 S CB 0.780 63.970 63.200 -0.017 0.000 1.019 29 S HN 0.792 nan 8.310 nan 0.000 0.480 30 c N 2.449 121.040 118.600 -0.014 0.000 2.408 30 c HA 0.824 5.394 4.570 -0.001 0.000 0.321 30 c C 0.357 174.435 174.090 -0.020 0.000 1.245 30 c CA -0.724 55.595 56.329 -0.016 0.000 1.523 30 c CB 0.866 43.370 42.510 -0.010 0.000 2.178 30 c HN 0.777 nan 8.230 nan 0.000 0.488 31 S N 2.141 117.825 115.700 -0.026 0.000 2.776 31 S HA 0.622 5.092 4.470 -0.001 0.000 0.284 31 S C 0.363 174.945 174.600 -0.029 0.000 1.160 31 S CA 0.906 59.090 58.200 -0.027 0.000 1.051 31 S CB 0.364 63.545 63.200 -0.033 0.000 1.037 31 S HN 1.907 nan 8.310 nan 0.000 0.485 32 G N 4.031 112.817 108.800 -0.024 0.000 2.596 32 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.304 32 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.304 32 G C 0.792 175.679 174.900 -0.022 0.000 1.189 32 G CA 1.046 46.132 45.100 -0.023 0.000 0.986 32 G HN 1.743 nan 8.290 nan 0.000 0.548 33 T N -0.639 113.898 114.554 -0.027 0.000 3.145 33 T HA 0.509 4.859 4.350 -0.001 0.000 0.255 33 T C 0.422 175.101 174.700 -0.035 0.000 1.039 33 T CA 1.013 63.098 62.100 -0.026 0.000 0.928 33 T CB 0.208 69.062 68.868 -0.024 0.000 1.029 33 T HN 0.676 nan 8.240 nan 0.000 0.554 34 E N 1.198 121.373 120.200 -0.042 0.000 2.191 34 E HA 0.610 4.959 4.350 -0.001 0.000 0.278 34 E C -0.836 175.739 176.600 -0.042 0.000 0.972 34 E CA -0.683 55.685 56.400 -0.055 0.000 0.804 34 E CB 1.772 31.430 29.700 -0.070 0.000 1.110 34 E HN 0.408 nan 8.360 nan 0.000 0.394 35 I N 2.883 123.428 120.570 -0.041 0.000 2.447 35 I HA 0.351 4.521 4.170 -0.001 0.000 0.287 35 I C -0.398 175.701 176.117 -0.030 0.000 1.023 35 I CA -0.675 60.610 61.300 -0.025 0.000 1.083 35 I CB 1.533 39.530 38.000 -0.005 0.000 1.245 35 I HN 0.276 nan 8.210 nan 0.000 0.434 36 R N 5.103 125.587 120.500 -0.026 0.000 2.439 36 R HA 0.557 4.896 4.340 -0.001 0.000 0.310 36 R C -1.150 175.145 176.300 -0.008 0.000 0.955 36 R CA -0.595 55.490 56.100 -0.025 0.000 0.853 36 R CB 1.762 32.040 30.300 -0.038 0.000 1.171 36 R HN 0.630 nan 8.270 nan 0.000 0.449 37 c N 2.435 121.038 118.600 0.005 0.000 3.276 37 c HA 0.358 4.927 4.570 -0.001 0.000 0.226 37 c C -0.311 173.789 174.090 0.016 0.000 1.502 37 c CA -1.465 54.873 56.329 0.015 0.000 1.488 37 c CB -1.202 41.326 42.510 0.030 0.000 2.014 37 c HN 0.683 nan 8.230 nan 0.000 0.492 38 N N 0.686 119.389 118.700 0.004 0.000 2.473 38 N HA 0.329 5.069 4.740 -0.001 0.000 0.291 38 N C 0.446 175.957 175.510 0.000 0.000 1.083 38 N CA 0.185 53.237 53.050 0.003 0.000 0.951 38 N CB 1.283 39.765 38.487 -0.009 0.000 1.164 38 N HN 0.419 nan 8.380 nan 0.000 0.480 39 S N 0.265 115.966 115.700 0.002 0.000 3.631 39 S HA -0.130 4.340 4.470 -0.001 0.000 0.366 39 S C 0.544 175.143 174.600 -0.000 0.000 0.993 39 S CA 0.528 58.726 58.200 -0.004 0.000 1.167 39 S CB -0.846 62.345 63.200 -0.014 0.000 0.909 39 S HN 0.580 nan 8.310 nan 0.000 0.478 40 K N -0.227 120.178 120.400 0.007 0.000 2.413 40 K HA 0.330 4.650 4.320 -0.001 0.000 0.204 40 K C 1.332 177.938 176.600 0.010 0.000 1.041 40 K CA 0.539 56.830 56.287 0.008 0.000 1.082 40 K CB 0.516 33.023 32.500 0.011 0.000 0.871 40 K HN 0.801 nan 8.250 nan 0.000 0.535 41 G N 2.408 111.215 108.800 0.012 0.000 2.258 41 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.274 41 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.274 41 G C 0.152 175.062 174.900 0.018 0.000 1.021 41 G CA 0.160 45.268 45.100 0.013 0.000 0.798 41 G HN 0.248 nan 8.290 nan 0.000 0.507 42 L N 0.144 121.381 121.223 0.024 0.000 2.490 42 L HA 0.304 4.644 4.340 -0.001 0.000 0.274 42 L C 1.940 178.826 176.870 0.028 0.000 1.201 42 L CA 0.667 55.523 54.840 0.026 0.000 0.869 42 L CB 0.654 42.734 42.059 0.035 0.000 1.123 42 L HN 0.394 nan 8.230 nan 0.000 0.484 43 T N -3.201 111.366 114.554 0.021 0.000 3.001 43 T HA 0.119 4.468 4.350 -0.001 0.000 0.251 43 T C 0.544 175.252 174.700 0.015 0.000 1.040 43 T CA 0.143 62.254 62.100 0.018 0.000 0.985 43 T CB 0.241 69.116 68.868 0.011 0.000 1.011 43 T HN 0.607 nan 8.240 nan 0.000 0.509 44 S N 0.382 116.092 115.700 0.016 0.000 2.569 44 S HA 0.690 5.160 4.470 -0.001 0.000 0.280 44 S C -0.654 173.959 174.600 0.022 0.000 1.111 44 S CA -0.878 57.327 58.200 0.009 0.000 0.887 44 S CB 1.719 64.918 63.200 -0.002 0.000 1.095 44 S HN 0.089 nan 8.310 nan 0.000 0.476 45 V N 2.901 122.824 119.914 0.015 0.000 2.599 45 V HA 0.223 4.343 4.120 -0.001 0.000 0.300 45 V C -1.987 174.125 176.094 0.030 0.000 1.034 45 V CA -0.902 61.420 62.300 0.038 0.000 1.115 45 V CB -0.362 31.462 31.823 0.003 0.000 0.934 45 V HN 0.778 nan 8.190 nan 0.000 0.485 46 P HA 0.098 nan 4.420 nan 0.000 0.265 46 P C 0.127 177.446 177.300 0.033 0.000 1.187 46 P CA 0.127 63.249 63.100 0.037 0.000 0.766 46 P CB 0.161 31.888 31.700 0.045 0.000 0.820 47 T N -1.145 113.421 114.554 0.020 0.000 2.904 47 T HA 0.469 4.818 4.350 -0.001 0.000 0.290 47 T C 1.023 175.736 174.700 0.022 0.000 1.018 47 T CA 0.011 62.120 62.100 0.015 0.000 1.075 47 T CB 0.741 69.613 68.868 0.007 0.000 0.986 47 T HN 0.798 nan 8.240 nan 0.000 0.523 48 G N 1.536 110.349 108.800 0.022 0.000 2.160 48 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.244 48 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.244 48 G C 0.074 174.993 174.900 0.032 0.000 1.022 48 G CA -0.085 45.029 45.100 0.023 0.000 0.741 48 G HN 0.966 nan 8.290 nan 0.000 0.508 49 I N 2.595 123.193 120.570 0.047 0.000 2.581 49 I HA 0.165 4.335 4.170 -0.001 0.000 0.285 49 I C -0.880 175.269 176.117 0.053 0.000 1.129 49 I CA -1.434 59.901 61.300 0.059 0.000 1.397 49 I CB 0.489 38.547 38.000 0.098 0.000 1.399 49 I HN 0.034 nan 8.210 nan 0.000 0.537 50 P HA 0.072 nan 4.420 nan 0.000 0.275 50 P C 0.535 177.857 177.300 0.036 0.000 1.228 50 P CA -0.397 62.721 63.100 0.031 0.000 0.786 50 P CB 0.972 32.684 31.700 0.020 0.000 0.927 51 S N 0.274 115.994 115.700 0.033 0.000 2.507 51 S HA -0.131 4.339 4.470 -0.001 0.000 0.235 51 S C 1.657 176.273 174.600 0.026 0.000 0.988 51 S CA 0.999 59.220 58.200 0.036 0.000 0.944 51 S CB -1.105 62.115 63.200 0.033 0.000 0.762 51 S HN 0.599 nan 8.310 nan 0.000 0.526 52 S N 1.637 117.348 115.700 0.018 0.000 2.522 52 S HA 0.401 4.871 4.470 -0.001 0.000 0.227 52 S C 0.905 175.507 174.600 0.004 0.000 0.986 52 S CA 0.064 58.270 58.200 0.010 0.000 0.929 52 S CB -0.686 62.517 63.200 0.006 0.000 0.769 52 S HN 0.763 nan 8.310 nan 0.000 0.529 53 A N 2.047 124.872 122.820 0.008 0.000 2.546 53 A HA 0.421 4.740 4.320 -0.001 0.000 0.243 53 A C 1.376 178.951 177.584 -0.014 0.000 1.063 53 A CA 0.394 52.429 52.037 -0.003 0.000 0.757 53 A CB 0.027 19.031 19.000 0.006 0.000 0.991 53 A HN 0.616 nan 8.150 nan 0.000 0.503 54 T N 0.119 114.654 114.554 -0.031 0.000 3.000 54 T HA 0.261 4.611 4.350 -0.001 0.000 0.248 54 T C 0.650 175.309 174.700 -0.070 0.000 1.034 54 T CA 0.085 62.159 62.100 -0.042 0.000 1.060 54 T CB 0.114 68.958 68.868 -0.040 0.000 0.983 54 T HN 0.671 nan 8.240 nan 0.000 0.482 55 R N 0.499 120.951 120.500 -0.080 0.000 2.575 55 R HA 0.740 5.080 4.340 -0.001 0.000 0.293 55 R C -2.099 174.141 176.300 -0.099 0.000 0.983 55 R CA -0.890 55.141 56.100 -0.116 0.000 0.887 55 R CB 2.339 32.552 30.300 -0.144 0.000 1.184 55 R HN 0.190 nan 8.270 nan 0.000 0.445 56 L N 1.468 122.621 121.223 -0.116 0.000 2.439 56 L HA 0.411 4.750 4.340 -0.001 0.000 0.270 56 L C -1.249 175.571 176.870 -0.084 0.000 0.972 56 L CA -0.160 54.631 54.840 -0.082 0.000 0.836 56 L CB 2.100 44.115 42.059 -0.073 0.000 1.255 56 L HN 0.614 nan 8.230 nan 0.000 0.404 57 E N 6.208 126.377 120.200 -0.051 0.000 2.199 57 E HA 0.469 4.818 4.350 -0.001 0.000 0.265 57 E C -0.906 175.702 176.600 0.014 0.000 0.882 57 E CA -0.448 55.933 56.400 -0.033 0.000 0.759 57 E CB 2.120 31.785 29.700 -0.058 0.000 1.148 57 E HN 0.602 nan 8.360 nan 0.000 0.412 58 L N 2.792 124.044 121.223 0.049 0.000 3.083 58 L HA 0.283 4.623 4.340 -0.001 0.000 0.286 58 L C -0.080 176.838 176.870 0.079 0.000 1.307 58 L CA -0.157 54.730 54.840 0.078 0.000 0.897 58 L CB 0.229 42.367 42.059 0.132 0.000 1.306 58 L HN 0.385 nan 8.230 nan 0.000 0.569 59 E N -0.136 120.096 120.200 0.053 0.000 2.349 59 E HA 0.288 4.637 4.350 -0.001 0.000 0.265 59 E C 0.368 176.990 176.600 0.037 0.000 1.064 59 E CA -0.427 56.006 56.400 0.054 0.000 0.886 59 E CB 0.887 30.607 29.700 0.034 0.000 1.036 59 E HN 0.205 nan 8.360 nan 0.000 0.413 60 S N 1.341 117.062 115.700 0.035 0.000 3.631 60 S HA -0.148 4.321 4.470 -0.001 0.000 0.366 60 S C -0.249 174.363 174.600 0.020 0.000 0.993 60 S CA 0.402 58.608 58.200 0.009 0.000 1.167 60 S CB -1.300 61.885 63.200 -0.024 0.000 0.909 60 S HN 0.496 nan 8.310 nan 0.000 0.478 61 N N 0.816 119.542 118.700 0.043 0.000 3.061 61 N HA 0.454 5.194 4.740 -0.001 0.000 0.346 61 N C 0.302 175.840 175.510 0.046 0.000 1.392 61 N CA -0.726 52.350 53.050 0.042 0.000 0.762 61 N CB 0.543 39.061 38.487 0.053 0.000 1.367 61 N HN 0.205 nan 8.380 nan 0.000 0.607 62 K N 0.843 121.269 120.400 0.043 0.000 3.084 62 K HA 0.399 4.718 4.320 -0.001 0.000 0.210 62 K C -0.649 175.975 176.600 0.040 0.000 1.137 62 K CA -0.099 56.212 56.287 0.040 0.000 1.010 62 K CB 0.181 32.698 32.500 0.027 0.000 0.806 62 K HN 0.262 nan 8.250 nan 0.000 0.460 63 L N 1.756 123.012 121.223 0.055 0.000 2.433 63 L HA 0.091 4.430 4.340 -0.001 0.000 0.275 63 L C 1.195 178.087 176.870 0.036 0.000 1.128 63 L CA 0.255 55.124 54.840 0.049 0.000 0.875 63 L CB 0.482 42.589 42.059 0.079 0.000 1.171 63 L HN 0.266 nan 8.230 nan 0.000 0.463 64 Q N 1.184 120.990 119.800 0.011 0.000 2.317 64 Q HA 0.180 4.519 4.340 -0.001 0.000 0.220 64 Q C 0.228 176.203 176.000 -0.041 0.000 0.873 64 Q CA 0.049 55.849 55.803 -0.006 0.000 0.936 64 Q CB 1.245 29.981 28.738 -0.003 0.000 1.105 64 Q HN 0.687 nan 8.270 nan 0.000 0.520 65 S N -0.217 115.455 115.700 -0.047 0.000 2.567 65 S HA 0.570 5.039 4.470 -0.001 0.000 0.270 65 S C -2.010 172.547 174.600 -0.073 0.000 1.152 65 S CA -0.687 57.464 58.200 -0.082 0.000 0.835 65 S CB 0.976 64.136 63.200 -0.067 0.000 1.115 65 S HN 0.152 nan 8.310 nan 0.000 0.459 66 L N 3.541 124.703 121.223 -0.101 0.000 2.356 66 L HA 0.548 4.887 4.340 -0.001 0.000 0.277 66 L C -2.133 174.674 176.870 -0.106 0.000 0.996 66 L CA -1.902 52.872 54.840 -0.109 0.000 0.822 66 L CB 1.779 43.778 42.059 -0.100 0.000 1.256 66 L HN 0.524 nan 8.230 nan 0.000 0.413 67 P HA -0.017 nan 4.420 nan 0.000 0.268 67 P C -0.565 176.699 177.300 -0.060 0.000 1.205 67 P CA -0.155 62.903 63.100 -0.069 0.000 0.771 67 P CB 0.399 32.053 31.700 -0.077 0.000 0.858 68 H N 1.765 120.780 119.070 -0.092 0.000 3.125 68 H HA 0.244 4.800 4.556 -0.001 0.000 0.310 68 H C 1.566 176.846 175.328 -0.079 0.000 0.980 68 H CA 1.734 57.735 56.048 -0.078 0.000 1.422 68 H CB -0.526 29.202 29.762 -0.057 0.000 1.432 68 H HN 0.827 nan 8.280 nan 0.000 0.577 69 G N 3.562 112.033 108.800 -0.549 0.000 2.198 69 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 69 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 69 G C 1.182 175.941 174.900 -0.235 0.000 1.025 69 G CA 0.548 45.401 45.100 -0.412 0.000 0.769 69 G HN 0.742 nan 8.290 nan 0.000 0.507 70 V N -1.056 118.678 119.914 -0.299 0.000 2.594 70 V HA 0.095 4.214 4.120 -0.001 0.000 0.253 70 V C 2.029 177.935 176.094 -0.314 0.000 1.069 70 V CA 2.424 64.500 62.300 -0.372 0.000 1.082 70 V CB -0.323 31.160 31.823 -0.568 0.000 0.680 70 V HN 0.535 nan 8.190 nan 0.000 0.469 71 F N -0.823 119.139 119.950 0.021 0.000 2.664 71 F HA 0.212 4.738 4.527 -0.001 0.000 0.303 71 F C 1.721 177.542 175.800 0.036 0.000 1.092 71 F CA -0.185 57.851 58.000 0.061 0.000 1.305 71 F CB 0.112 39.200 39.000 0.146 0.000 1.054 71 F HN 0.145 nan 8.300 nan 0.000 0.565 72 D N 0.799 121.268 120.400 0.115 0.000 2.221 72 D HA -0.133 4.507 4.640 -0.001 0.000 0.204 72 D C 1.893 178.237 176.300 0.073 0.000 0.982 72 D CA 1.120 55.158 54.000 0.062 0.000 0.857 72 D CB 0.007 40.797 40.800 -0.015 0.000 0.934 72 D HN 0.156 nan 8.370 nan 0.000 0.475 73 K N -0.046 120.404 120.400 0.084 0.000 2.393 73 K HA 0.147 4.466 4.320 -0.001 0.000 0.193 73 K C 0.846 177.496 176.600 0.083 0.000 1.026 73 K CA -0.020 56.308 56.287 0.069 0.000 1.064 73 K CB 0.459 32.991 32.500 0.054 0.000 0.833 73 K HN 0.224 nan 8.250 nan 0.000 0.521 74 L N 2.916 124.212 121.223 0.121 0.000 2.536 74 L HA 0.117 4.456 4.340 -0.001 0.000 0.242 74 L C 1.146 178.063 176.870 0.078 0.000 1.280 74 L CA -0.174 54.728 54.840 0.103 0.000 1.221 74 L CB -0.423 41.716 42.059 0.134 0.000 1.449 74 L HN 0.081 nan 8.230 nan 0.000 0.405 75 T N -3.846 110.745 114.554 0.062 0.000 3.113 75 T HA -0.038 4.312 4.350 -0.001 0.000 0.256 75 T C 1.342 176.065 174.700 0.038 0.000 1.131 75 T CA 0.328 62.460 62.100 0.054 0.000 1.074 75 T CB 0.141 69.036 68.868 0.046 0.000 0.944 75 T HN 0.323 nan 8.240 nan 0.000 0.516 76 Q N 0.189 120.006 119.800 0.028 0.000 2.282 76 Q HA 0.365 4.704 4.340 -0.001 0.000 0.206 76 Q C -0.017 175.984 176.000 0.001 0.000 0.878 76 Q CA -0.226 55.585 55.803 0.014 0.000 0.944 76 Q CB 0.042 28.785 28.738 0.009 0.000 1.100 76 Q HN 0.402 nan 8.270 nan 0.000 0.509 77 L N 2.327 123.550 121.223 -0.001 0.000 2.462 77 L HA 0.011 4.350 4.340 -0.001 0.000 0.272 77 L C 1.296 178.148 176.870 -0.031 0.000 1.166 77 L CA 0.950 55.773 54.840 -0.030 0.000 0.880 77 L CB 0.909 42.939 42.059 -0.048 0.000 1.142 77 L HN 0.157 nan 8.230 nan 0.000 0.473 78 T N 0.301 114.826 114.554 -0.047 0.000 2.971 78 T HA 0.210 4.559 4.350 -0.001 0.000 0.252 78 T C 0.577 175.247 174.700 -0.050 0.000 1.022 78 T CA -0.230 61.848 62.100 -0.037 0.000 0.980 78 T CB 0.130 68.977 68.868 -0.034 0.000 1.044 78 T HN 0.389 nan 8.240 nan 0.000 0.501 79 K N 0.489 120.831 120.400 -0.096 0.000 2.507 79 K HA 0.632 4.952 4.320 -0.001 0.000 0.251 79 K C -2.334 174.171 176.600 -0.158 0.000 0.943 79 K CA -1.049 55.156 56.287 -0.136 0.000 0.794 79 K CB 2.055 34.386 32.500 -0.282 0.000 1.188 79 K HN 0.158 nan 8.250 nan 0.000 0.428 80 L N 2.539 123.687 121.223 -0.126 0.000 2.470 80 L HA 0.491 4.830 4.340 -0.001 0.000 0.268 80 L C -1.612 175.210 176.870 -0.081 0.000 0.964 80 L CA 0.008 54.740 54.840 -0.179 0.000 0.839 80 L CB 2.158 44.012 42.059 -0.342 0.000 1.276 80 L HN 0.551 nan 8.230 nan 0.000 0.403 81 S N 5.052 120.720 115.700 -0.054 0.000 2.605 81 S HA 0.658 5.127 4.470 -0.001 0.000 0.308 81 S C -0.235 174.400 174.600 0.059 0.000 1.113 81 S CA -0.500 57.718 58.200 0.031 0.000 1.049 81 S CB 0.808 64.035 63.200 0.045 0.000 1.001 81 S HN 0.701 nan 8.310 nan 0.000 0.480 82 L N 3.482 124.775 121.223 0.116 0.000 3.202 82 L HA 0.366 4.705 4.340 -0.001 0.000 0.278 82 L C 0.798 177.795 176.870 0.213 0.000 1.268 82 L CA -0.283 54.673 54.840 0.193 0.000 1.034 82 L CB 0.704 42.947 42.059 0.307 0.000 1.407 82 L HN 0.591 nan 8.230 nan 0.000 0.581 83 S N 0.075 115.886 115.700 0.185 0.000 2.552 83 S HA 0.249 4.719 4.470 -0.001 0.000 0.289 83 S C 0.599 175.319 174.600 0.201 0.000 1.304 83 S CA 0.722 59.059 58.200 0.230 0.000 1.063 83 S CB 0.349 63.681 63.200 0.219 0.000 0.848 83 S HN 0.497 nan 8.310 nan 0.000 0.499 384 G N 0.775 109.637 108.800 0.103 0.000 4.222 384 G HA2 0.437 4.397 3.960 -0.001 0.000 0.301 384 G HA3 0.437 4.397 3.960 -0.001 0.000 0.301 384 G C -0.170 174.765 174.900 0.057 0.000 1.171 384 G CA -0.085 45.066 45.100 0.085 0.000 0.937 384 G HN 0.208 nan 8.290 nan 0.000 0.557 385 L N 1.155 122.424 121.223 0.077 0.000 2.349 385 L HA 0.438 4.777 4.340 -0.001 0.000 0.275 385 L C 0.138 176.982 176.870 -0.044 0.000 1.115 385 L CA -0.116 54.699 54.840 -0.041 0.000 0.820 385 L CB 1.488 43.525 42.059 -0.037 0.000 1.135 385 L HN 0.009 nan 8.230 nan 0.000 0.445 386 S N 2.378 117.953 115.700 -0.208 0.000 2.513 386 S HA 0.655 5.124 4.470 -0.001 0.000 0.299 386 S C -0.832 173.588 174.600 -0.300 0.000 1.087 386 S CA -0.454 57.691 58.200 -0.092 0.000 1.012 386 S CB 1.212 64.395 63.200 -0.028 0.000 1.044 386 S HN 0.257 nan 8.310 nan 0.000 0.485 387 F N 2.055 122.048 119.950 0.072 0.000 2.382 387 F HA 0.409 4.935 4.527 -0.001 0.000 0.361 387 F C 1.176 176.984 175.800 0.013 0.000 1.109 387 F CA -0.711 57.323 58.000 0.057 0.000 1.031 387 F CB 1.277 40.337 39.000 0.100 0.000 1.234 387 F HN 0.505 nan 8.300 nan 0.000 0.445 388 K N 1.932 122.394 120.400 0.104 0.000 2.288 388 K HA 0.115 4.434 4.320 -0.001 0.000 0.201 388 K C 0.896 177.515 176.600 0.032 0.000 1.048 388 K CA 0.673 56.986 56.287 0.043 0.000 0.956 388 K CB 0.238 32.738 32.500 -0.001 0.000 0.746 388 K HN 0.747 nan 8.250 nan 0.000 0.461 389 G N 0.670 109.507 108.800 0.061 0.000 2.770 389 G HA2 0.240 4.199 3.960 -0.001 0.000 0.298 389 G HA3 0.240 4.199 3.960 -0.001 0.000 0.298 389 G C -1.469 173.438 174.900 0.012 0.000 1.534 389 G CA -0.521 44.582 45.100 0.006 0.000 1.046 389 G HN 0.088 nan 8.290 nan 0.000 0.548 390 C N 1.573 120.861 119.300 -0.020 0.000 2.397 390 C HA 0.876 5.335 4.460 -0.001 0.000 0.343 390 C C 0.287 175.136 174.990 -0.235 0.000 1.188 390 C CA -0.137 58.833 59.018 -0.079 0.000 1.992 390 C CB 0.079 27.780 27.740 -0.064 0.000 2.358 390 C HN 0.809 nan 8.230 nan 0.000 0.518 391 C N 2.915 122.011 119.300 -0.341 0.000 2.609 391 C HA 0.876 5.336 4.460 -0.001 0.000 0.313 391 C C -0.273 174.677 174.990 -0.068 0.000 1.175 391 C CA -0.479 58.464 59.018 -0.124 0.000 1.434 391 C CB 0.652 28.377 27.740 -0.025 0.000 2.005 391 C HN 0.988 nan 8.230 nan 0.000 0.471 392 S N 0.545 116.280 115.700 0.058 0.000 2.588 392 S HA 0.410 4.880 4.470 -0.001 0.000 0.269 392 S C 0.314 174.993 174.600 0.132 0.000 1.157 392 S CA -0.315 57.929 58.200 0.074 0.000 0.824 392 S CB 1.300 64.499 63.200 -0.003 0.000 1.126 392 S HN 0.821 nan 8.310 nan 0.000 0.464 393 Q N 1.698 121.580 119.800 0.137 0.000 2.291 393 Q HA -0.030 4.309 4.340 -0.001 0.000 0.206 393 Q C 1.672 177.724 176.000 0.087 0.000 0.976 393 Q CA 2.260 58.150 55.803 0.145 0.000 0.875 393 Q CB -0.834 27.974 28.738 0.117 0.000 0.927 393 Q HN 0.674 nan 8.270 nan 0.000 0.450 394 S N -0.169 115.551 115.700 0.033 0.000 2.453 394 S HA -0.116 4.354 4.470 -0.001 0.000 0.231 394 S C 1.230 175.793 174.600 -0.062 0.000 1.005 394 S CA 0.876 59.076 58.200 0.001 0.000 0.949 394 S CB -0.167 63.040 63.200 0.012 0.000 0.774 394 S HN 0.318 nan 8.310 nan 0.000 0.510 395 D N 0.646 120.942 120.400 -0.173 0.000 2.213 395 D HA 0.127 4.766 4.640 -0.001 0.000 0.205 395 D C 0.579 176.582 176.300 -0.495 0.000 0.961 395 D CA 0.890 54.617 54.000 -0.456 0.000 0.853 395 D CB -0.077 40.202 40.800 -0.869 0.000 0.967 395 D HN 0.605 nan 8.370 nan 0.000 0.496 396 F N -1.381 118.683 119.950 0.190 0.000 2.781 396 F HA 0.306 4.832 4.527 -0.001 0.000 0.322 396 F C 1.821 177.704 175.800 0.138 0.000 1.108 396 F CA -0.033 58.077 58.000 0.183 0.000 1.179 396 F CB 1.170 40.198 39.000 0.046 0.000 1.072 396 F HN -0.027 nan 8.300 nan 0.000 0.545 397 G N 0.489 109.427 108.800 0.229 0.000 2.779 397 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.230 397 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.230 397 G C 0.700 175.680 174.900 0.132 0.000 1.243 397 G CA 0.640 45.836 45.100 0.160 0.000 0.769 397 G HN 0.406 nan 8.290 nan 0.000 0.516 398 T N 0.837 115.479 114.554 0.146 0.000 2.904 398 T HA 0.520 4.870 4.350 -0.001 0.000 0.290 398 T C 1.655 176.421 174.700 0.110 0.000 1.018 398 T CA 1.356 63.518 62.100 0.103 0.000 1.075 398 T CB 1.138 70.049 68.868 0.072 0.000 0.986 398 T HN 1.098 nan 8.240 nan 0.000 0.523 399 T N -0.561 114.042 114.554 0.083 0.000 3.085 399 T HA 0.180 4.530 4.350 -0.001 0.000 0.264 399 T C 1.106 175.847 174.700 0.068 0.000 1.019 399 T CA 0.234 62.384 62.100 0.083 0.000 0.910 399 T CB -0.108 68.803 68.868 0.071 0.000 1.059 399 T HN 0.521 nan 8.240 nan 0.000 0.542 400 S N 0.668 116.400 115.700 0.054 0.000 2.601 400 S HA 0.428 4.898 4.470 -0.001 0.000 0.244 400 S C 0.279 174.895 174.600 0.027 0.000 1.001 400 S CA -0.700 57.522 58.200 0.037 0.000 0.984 400 S CB -0.487 62.729 63.200 0.026 0.000 0.842 400 S HN 0.458 nan 8.310 nan 0.000 0.474 401 L N 2.072 123.315 121.223 0.033 0.000 2.513 401 L HA 0.190 4.530 4.340 -0.001 0.000 0.272 401 L C 1.128 178.010 176.870 0.020 0.000 1.187 401 L CA 0.283 55.129 54.840 0.010 0.000 0.895 401 L CB 0.650 42.706 42.059 -0.006 0.000 1.147 401 L HN 0.342 nan 8.230 nan 0.000 0.483 402 K N 3.575 123.989 120.400 0.024 0.000 2.391 402 K HA 0.103 4.423 4.320 -0.001 0.000 0.197 402 K C -0.720 175.929 176.600 0.082 0.000 1.087 402 K CA 0.055 56.367 56.287 0.041 0.000 1.012 402 K CB 0.825 33.348 32.500 0.039 0.000 0.925 402 K HN 0.426 nan 8.250 nan 0.000 0.547 403 Y N 0.999 121.246 120.300 -0.088 0.000 2.332 403 Y HA 0.391 4.940 4.550 -0.001 0.000 0.325 403 Y C -1.982 173.829 175.900 -0.149 0.000 1.054 403 Y CA -1.445 56.592 58.100 -0.106 0.000 1.119 403 Y CB 1.386 39.735 38.460 -0.185 0.000 1.168 403 Y HN -0.175 nan 8.280 nan 0.000 0.439 404 L N 6.679 127.832 121.223 -0.117 0.000 2.409 404 L HA 0.545 4.884 4.340 -0.001 0.000 0.272 404 L C -1.858 174.876 176.870 -0.225 0.000 0.980 404 L CA -0.292 54.447 54.840 -0.169 0.000 0.826 404 L CB 1.765 43.667 42.059 -0.262 0.000 1.268 404 L HN 0.700 nan 8.230 nan 0.000 0.407 405 D N 4.912 125.253 120.400 -0.098 0.000 2.471 405 D HA 0.355 4.994 4.640 -0.001 0.000 0.245 405 D C -0.398 175.899 176.300 -0.006 0.000 1.116 405 D CA -0.095 53.876 54.000 -0.049 0.000 0.853 405 D CB 1.121 41.994 40.800 0.122 0.000 1.123 405 D HN 0.641 nan 8.370 nan 0.000 0.540 406 L N 2.616 123.820 121.223 -0.032 0.000 3.066 406 L HA 0.169 4.508 4.340 -0.001 0.000 0.265 406 L C 0.865 177.879 176.870 0.241 0.000 1.232 406 L CA -0.382 54.535 54.840 0.127 0.000 1.031 406 L CB 0.226 42.348 42.059 0.105 0.000 1.379 406 L HN 0.275 nan 8.230 nan 0.000 0.563 407 S N -0.879 114.947 115.700 0.209 0.000 2.589 407 S HA 0.269 4.738 4.470 -0.001 0.000 0.265 407 S C 0.418 175.224 174.600 0.343 0.000 1.342 407 S CA -0.348 57.980 58.200 0.213 0.000 1.005 407 S CB 0.200 63.519 63.200 0.198 0.000 0.909 407 S HN 0.272 nan 8.310 nan 0.000 0.555 408 F N -0.151 119.946 119.950 0.244 0.000 3.027 408 F HA -0.194 4.332 4.527 -0.001 0.000 0.276 408 F C 0.582 176.496 175.800 0.189 0.000 0.967 408 F CA 0.588 58.706 58.000 0.197 0.000 0.929 408 F CB -2.074 36.996 39.000 0.116 0.000 0.873 408 F HN 0.658 nan 8.300 nan 0.000 0.787 409 N N -0.505 118.387 118.700 0.319 0.000 3.369 409 N HA 0.682 5.421 4.740 -0.001 0.000 0.362 409 N C 0.986 176.639 175.510 0.239 0.000 1.523 409 N CA 0.002 53.228 53.050 0.293 0.000 0.684 409 N CB 0.613 39.322 38.487 0.371 0.000 1.796 409 N HN 0.178 nan 8.380 nan 0.000 0.641 410 G N 0.168 109.099 108.800 0.218 0.000 3.137 410 G HA2 0.323 4.283 3.960 -0.001 0.000 0.163 410 G HA3 0.323 4.283 3.960 -0.001 0.000 0.163 410 G C -0.476 174.520 174.900 0.160 0.000 1.602 410 G CA -0.067 45.126 45.100 0.156 0.000 1.067 410 G HN 0.257 nan 8.290 nan 0.000 0.568 411 V N 1.009 120.997 119.914 0.122 0.000 2.461 411 V HA 0.375 4.495 4.120 -0.001 0.000 0.275 411 V C -0.267 175.928 176.094 0.170 0.000 1.047 411 V CA -0.009 62.353 62.300 0.104 0.000 0.955 411 V CB 1.083 32.934 31.823 0.047 0.000 0.988 411 V HN 0.338 nan 8.190 nan 0.000 0.471 412 I N 4.174 124.829 120.570 0.143 0.000 2.390 412 I HA 0.303 4.472 4.170 -0.001 0.000 0.283 412 I C 0.088 176.219 176.117 0.024 0.000 1.016 412 I CA -0.101 61.288 61.300 0.148 0.000 1.151 412 I CB 1.625 39.686 38.000 0.101 0.000 1.293 412 I HN 0.518 nan 8.210 nan 0.000 0.458 413 T N 6.846 121.422 114.554 0.038 0.000 2.767 413 T HA 0.400 4.749 4.350 -0.001 0.000 0.288 413 T C 0.221 174.877 174.700 -0.075 0.000 0.963 413 T CA -0.571 61.516 62.100 -0.022 0.000 1.019 413 T CB 0.879 69.742 68.868 -0.009 0.000 0.923 413 T HN 0.264 nan 8.240 nan 0.000 0.468 414 M N 3.662 123.182 119.600 -0.133 0.000 2.156 414 M HA 0.213 4.693 4.480 -0.001 0.000 0.345 414 M C 1.221 177.396 176.300 -0.209 0.000 1.398 414 M CA -0.227 54.947 55.300 -0.210 0.000 1.148 414 M CB 0.383 32.831 32.600 -0.255 0.000 1.663 414 M HN 0.820 nan 8.290 nan 0.000 0.464 415 S N 0.633 116.215 115.700 -0.196 0.000 2.524 415 S HA 0.160 4.629 4.470 -0.001 0.000 0.222 415 S C 0.701 175.181 174.600 -0.201 0.000 1.040 415 S CA -0.300 57.787 58.200 -0.187 0.000 0.915 415 S CB 0.537 63.662 63.200 -0.124 0.000 0.831 415 S HN 0.581 nan 8.310 nan 0.000 0.492 416 S N 1.641 117.213 115.700 -0.213 0.000 2.532 416 S HA 0.506 4.976 4.470 -0.001 0.000 0.299 416 S C -1.176 173.265 174.600 -0.265 0.000 1.105 416 S CA -0.726 57.360 58.200 -0.191 0.000 1.018 416 S CB 0.687 63.807 63.200 -0.133 0.000 1.021 416 S HN 0.277 nan 8.310 nan 0.000 0.483 417 N N 3.783 122.386 118.700 -0.161 0.000 3.254 417 N HA 0.213 4.952 4.740 -0.001 0.000 0.308 417 N C -0.666 174.933 175.510 0.147 0.000 1.281 417 N CA -0.144 52.867 53.050 -0.065 0.000 1.212 417 N CB -1.116 37.378 38.487 0.012 0.000 1.478 417 N HN 0.701 nan 8.380 nan 0.000 0.548 418 F N -1.735 118.242 119.950 0.044 0.000 3.074 418 F HA -0.261 4.265 4.527 -0.001 0.000 0.287 418 F C 0.376 176.226 175.800 0.082 0.000 0.932 418 F CA -0.280 57.778 58.000 0.096 0.000 0.995 418 F CB -1.698 37.380 39.000 0.130 0.000 0.966 418 F HN 0.220 nan 8.300 nan 0.000 0.721 419 L N 1.589 122.896 121.223 0.140 0.000 2.562 419 L HA 0.446 4.786 4.340 -0.001 0.000 0.271 419 L C 1.233 178.178 176.870 0.125 0.000 1.167 419 L CA 1.337 56.242 54.840 0.109 0.000 0.917 419 L CB 0.456 42.546 42.059 0.052 0.000 1.187 419 L HN 0.595 nan 8.230 nan 0.000 0.482 420 G N 3.987 112.862 108.800 0.125 0.000 2.157 420 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 420 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 420 G C 0.425 175.412 174.900 0.144 0.000 0.979 420 G CA 0.329 45.500 45.100 0.117 0.000 0.650 420 G HN 0.588 nan 8.290 nan 0.000 0.529 421 L N -0.180 121.156 121.223 0.189 0.000 3.110 421 L HA 0.362 4.701 4.340 -0.001 0.000 0.266 421 L C 1.437 178.398 176.870 0.152 0.000 1.257 421 L CA -0.242 54.719 54.840 0.203 0.000 1.038 421 L CB 0.607 42.865 42.059 0.330 0.000 1.395 421 L HN 0.042 nan 8.230 nan 0.000 0.566 422 E N 0.085 120.357 120.200 0.119 0.000 2.478 422 E HA -0.130 4.219 4.350 -0.001 0.000 0.198 422 E C 1.552 178.182 176.600 0.050 0.000 1.046 422 E CA 0.665 57.115 56.400 0.084 0.000 0.870 422 E CB 0.028 29.777 29.700 0.081 0.000 0.818 422 E HN 0.473 nan 8.360 nan 0.000 0.527 423 Q N -0.071 119.758 119.800 0.049 0.000 2.403 423 Q HA 0.115 4.454 4.340 -0.001 0.000 0.203 423 Q C 0.002 176.012 176.000 0.017 0.000 0.932 423 Q CA -0.123 55.699 55.803 0.032 0.000 0.945 423 Q CB 0.203 28.962 28.738 0.034 0.000 1.045 423 Q HN 0.306 nan 8.270 nan 0.000 0.511 424 L N 1.577 122.803 121.223 0.006 0.000 2.578 424 L HA -0.119 4.220 4.340 -0.001 0.000 0.279 424 L C 1.051 177.900 176.870 -0.035 0.000 1.227 424 L CA 0.772 55.597 54.840 -0.026 0.000 0.900 424 L CB 0.377 42.389 42.059 -0.079 0.000 1.144 424 L HN 0.247 nan 8.230 nan 0.000 0.496 425 E N 0.940 121.131 120.200 -0.017 0.000 2.421 425 E HA 0.084 4.434 4.350 -0.001 0.000 0.209 425 E C -0.050 176.549 176.600 -0.001 0.000 0.871 425 E CA -0.013 56.385 56.400 -0.003 0.000 1.064 425 E CB 0.762 30.479 29.700 0.029 0.000 1.075 425 E HN 0.443 nan 8.360 nan 0.000 0.513 426 H N 0.577 119.546 119.070 -0.169 0.000 2.689 426 H HA 0.450 5.005 4.556 -0.001 0.000 0.346 426 H C -1.870 173.225 175.328 -0.389 0.000 1.037 426 H CA -0.756 55.114 56.048 -0.298 0.000 1.234 426 H CB 1.502 30.923 29.762 -0.568 0.000 1.572 426 H HN -0.020 nan 8.280 nan 0.000 0.524 427 L N 5.516 126.489 121.223 -0.418 0.000 2.439 427 L HA 0.356 4.696 4.340 -0.001 0.000 0.270 427 L C -1.374 175.247 176.870 -0.415 0.000 0.972 427 L CA -0.342 54.264 54.840 -0.390 0.000 0.836 427 L CB 1.742 43.614 42.059 -0.311 0.000 1.255 427 L HN 0.626 nan 8.230 nan 0.000 0.404 428 D N 3.850 123.981 120.400 -0.448 0.000 2.549 428 D HA 0.332 4.971 4.640 -0.001 0.000 0.251 428 D C -0.451 175.665 176.300 -0.307 0.000 1.153 428 D CA -0.012 53.849 54.000 -0.231 0.000 0.861 428 D CB 0.874 41.673 40.800 -0.002 0.000 1.207 428 D HN 0.456 nan 8.370 nan 0.000 0.543 429 F N 1.106 121.099 119.950 0.073 0.000 2.688 429 F HA 0.166 4.693 4.527 -0.001 0.000 0.310 429 F C 1.341 177.157 175.800 0.027 0.000 1.098 429 F CA -0.577 57.471 58.000 0.080 0.000 1.228 429 F CB 0.587 39.659 39.000 0.120 0.000 1.042 429 F HN 0.258 nan 8.300 nan 0.000 0.557 430 Q N 1.448 121.320 119.800 0.120 0.000 2.283 430 Q HA -0.136 4.203 4.340 -0.001 0.000 0.301 430 Q C 0.286 176.164 176.000 -0.203 0.000 1.063 430 Q CA 0.696 56.479 55.803 -0.034 0.000 0.952 430 Q CB 0.081 28.806 28.738 -0.022 0.000 1.166 430 Q HN 0.412 nan 8.270 nan 0.000 0.381 431 H N 0.826 119.771 119.070 -0.209 0.000 2.899 431 H HA -0.131 4.424 4.556 -0.001 0.000 0.282 431 H C -1.009 174.289 175.328 -0.050 0.000 1.198 431 H CA 0.991 56.896 56.048 -0.239 0.000 1.140 431 H CB -1.449 27.881 29.762 -0.721 0.000 1.317 431 H HN 0.478 nan 8.280 nan 0.000 0.375 432 S N 0.729 116.504 115.700 0.125 0.000 2.513 432 S HA 0.203 4.672 4.470 -0.001 0.000 0.299 432 S C 0.397 175.099 174.600 0.171 0.000 1.087 432 S CA -0.885 57.428 58.200 0.188 0.000 1.012 432 S CB 2.180 65.529 63.200 0.247 0.000 1.044 432 S HN 0.313 nan 8.310 nan 0.000 0.485 433 N N 3.044 121.837 118.700 0.156 0.000 2.421 433 N HA 0.160 4.899 4.740 -0.001 0.000 0.260 433 N C -0.906 174.640 175.510 0.060 0.000 1.173 433 N CA 0.003 53.121 53.050 0.114 0.000 0.960 433 N CB -0.392 38.097 38.487 0.004 0.000 1.273 433 N HN 0.545 nan 8.380 nan 0.000 0.497 434 L N 3.138 124.383 121.223 0.036 0.000 2.331 434 L HA 0.266 4.606 4.340 -0.001 0.000 0.278 434 L C 0.654 177.509 176.870 -0.025 0.000 1.106 434 L CA -0.021 54.792 54.840 -0.046 0.000 0.824 434 L CB 0.650 42.641 42.059 -0.113 0.000 1.142 434 L HN 0.263 nan 8.230 nan 0.000 0.443 435 K N 3.245 123.621 120.400 -0.040 0.000 2.371 435 K HA 0.354 4.673 4.320 -0.001 0.000 0.251 435 K C -0.653 175.939 176.600 -0.014 0.000 0.934 435 K CA -0.807 55.470 56.287 -0.016 0.000 0.798 435 K CB 1.976 34.471 32.500 -0.009 0.000 1.204 435 K HN 0.406 nan 8.250 nan 0.000 0.427 436 Q N 1.119 120.947 119.800 0.046 0.000 2.503 436 Q HA -0.237 4.102 4.340 -0.001 0.000 0.267 436 Q C 0.232 176.335 176.000 0.171 0.000 1.030 436 Q CA 0.956 56.850 55.803 0.152 0.000 1.041 436 Q CB -1.135 27.624 28.738 0.036 0.000 1.406 436 Q HN 0.792 nan 8.270 nan 0.000 0.524 437 M N -1.126 118.529 119.600 0.091 0.000 2.858 437 M HA 0.005 4.484 4.480 -0.001 0.000 0.255 437 M C 1.776 178.127 176.300 0.085 0.000 1.336 437 M CA 1.930 57.255 55.300 0.042 0.000 1.220 437 M CB 0.116 32.687 32.600 -0.049 0.000 1.252 437 M HN 0.178 nan 8.290 nan 0.000 0.538 438 S N 0.047 115.762 115.700 0.024 0.000 2.453 438 S HA -0.061 4.409 4.470 -0.001 0.000 0.231 438 S C 1.126 175.705 174.600 -0.036 0.000 1.005 438 S CA 1.097 59.281 58.200 -0.027 0.000 0.949 438 S CB -0.419 62.736 63.200 -0.074 0.000 0.774 438 S HN 0.527 nan 8.310 nan 0.000 0.510 439 E N 0.182 120.251 120.200 -0.219 0.000 2.478 439 E HA 0.354 4.704 4.350 -0.001 0.000 0.194 439 E C -0.313 175.681 176.600 -1.010 0.000 1.045 439 E CA 0.163 56.177 56.400 -0.643 0.000 0.868 439 E CB 0.034 29.143 29.700 -0.985 0.000 0.885 439 E HN 0.648 nan 8.360 nan 0.000 0.505 440 F N -1.239 118.658 119.950 -0.087 0.000 2.764 440 F HA 0.456 4.983 4.527 -0.001 0.000 0.347 440 F C 0.194 176.107 175.800 0.190 0.000 1.151 440 F CA -1.383 56.556 58.000 -0.101 0.000 1.021 440 F CB 1.328 40.258 39.000 -0.117 0.000 1.438 440 F HN -0.466 nan 8.300 nan 0.000 0.516 441 S N 0.868 116.806 115.700 0.398 0.000 2.468 441 S HA 0.227 4.697 4.470 -0.001 0.000 0.190 441 S C 0.795 175.491 174.600 0.160 0.000 1.445 441 S CA -0.501 57.885 58.200 0.309 0.000 1.084 441 S CB 0.489 63.883 63.200 0.323 0.000 1.175 441 S HN 0.543 nan 8.310 nan 0.000 0.484 442 V N -1.119 118.786 119.914 -0.015 0.000 2.970 442 V HA 0.104 4.224 4.120 -0.001 0.000 0.260 442 V C 0.869 176.942 176.094 -0.036 0.000 1.100 442 V CA 1.201 63.414 62.300 -0.145 0.000 1.122 442 V CB -0.917 30.698 31.823 -0.347 0.000 0.721 442 V HN 0.621 nan 8.190 nan 0.000 0.483 443 F N -0.243 119.877 119.950 0.283 0.000 2.692 443 F HA 0.416 4.943 4.527 -0.001 0.000 0.303 443 F C 1.636 177.514 175.800 0.131 0.000 1.114 443 F CA -0.238 57.870 58.000 0.179 0.000 1.361 443 F CB -0.223 38.870 39.000 0.154 0.000 1.063 443 F HN 0.128 nan 8.300 nan 0.000 0.550 444 L N -0.109 121.272 121.223 0.263 0.000 2.079 444 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 444 L C 2.123 179.087 176.870 0.157 0.000 1.081 444 L CA 1.810 56.768 54.840 0.197 0.000 0.752 444 L CB -0.775 41.380 42.059 0.161 0.000 0.896 444 L HN 0.009 nan 8.230 nan 0.000 0.433 445 S N -0.732 115.063 115.700 0.158 0.000 2.558 445 S HA 0.161 4.630 4.470 -0.001 0.000 0.217 445 S C 0.715 175.372 174.600 0.096 0.000 0.975 445 S CA -0.121 58.153 58.200 0.124 0.000 0.912 445 S CB -0.075 63.207 63.200 0.136 0.000 0.776 445 S HN 0.108 nan 8.310 nan 0.000 0.526 446 L N 3.439 124.716 121.223 0.090 0.000 2.583 446 L HA 0.235 4.574 4.340 -0.001 0.000 0.239 446 L C 1.684 178.569 176.870 0.026 0.000 1.347 446 L CA 0.255 55.111 54.840 0.027 0.000 1.246 446 L CB -1.051 40.980 42.059 -0.047 0.000 1.496 446 L HN 0.380 nan 8.230 nan 0.000 0.413 447 R N -1.030 119.492 120.500 0.037 0.000 2.237 447 R HA -0.048 4.291 4.340 -0.001 0.000 0.219 447 R C 0.569 176.878 176.300 0.014 0.000 1.080 447 R CA 0.877 56.995 56.100 0.031 0.000 0.995 447 R CB 0.068 30.391 30.300 0.038 0.000 0.875 447 R HN 0.302 nan 8.270 nan 0.000 0.462 448 N N 0.580 119.283 118.700 0.005 0.000 2.280 448 N HA 0.039 4.778 4.740 -0.001 0.000 0.192 448 N C -0.176 175.323 175.510 -0.019 0.000 1.109 448 N CA -0.129 52.920 53.050 -0.002 0.000 0.855 448 N CB 0.291 38.781 38.487 0.005 0.000 0.974 448 N HN 0.126 nan 8.380 nan 0.000 0.482 449 L N 1.301 122.500 121.223 -0.041 0.000 2.455 449 L HA 0.137 4.476 4.340 -0.001 0.000 0.272 449 L C 1.059 177.887 176.870 -0.070 0.000 1.174 449 L CA 0.486 55.281 54.840 -0.075 0.000 0.869 449 L CB 0.489 42.470 42.059 -0.130 0.000 1.130 449 L HN 0.004 nan 8.230 nan 0.000 0.474 450 I N 4.219 124.757 120.570 -0.053 0.000 4.032 450 I HA 0.101 4.270 4.170 -0.001 0.000 0.313 450 I C -0.749 175.344 176.117 -0.040 0.000 1.272 450 I CA -0.160 61.120 61.300 -0.032 0.000 1.307 450 I CB 0.353 38.359 38.000 0.010 0.000 1.155 450 I HN 0.496 nan 8.210 nan 0.000 0.431 451 Y N 1.953 122.109 120.300 -0.239 0.000 2.346 451 Y HA 0.662 5.211 4.550 -0.001 0.000 0.332 451 Y C -1.432 174.197 175.900 -0.452 0.000 0.985 451 Y CA -1.334 56.556 58.100 -0.351 0.000 1.112 451 Y CB 1.637 39.832 38.460 -0.442 0.000 1.170 451 Y HN -0.113 nan 8.280 nan 0.000 0.447 452 L N 6.655 127.506 121.223 -0.619 0.000 2.406 452 L HA 0.531 4.870 4.340 -0.001 0.000 0.272 452 L C -1.860 174.693 176.870 -0.528 0.000 0.980 452 L CA -0.313 54.231 54.840 -0.493 0.000 0.831 452 L CB 1.732 43.505 42.059 -0.477 0.000 1.253 452 L HN 0.690 nan 8.230 nan 0.000 0.406 453 D N 4.983 125.200 120.400 -0.305 0.000 2.462 453 D HA 0.359 4.998 4.640 -0.001 0.000 0.245 453 D C 0.138 176.463 176.300 0.043 0.000 1.122 453 D CA -0.198 53.709 54.000 -0.156 0.000 0.864 453 D CB 1.025 41.795 40.800 -0.049 0.000 1.098 453 D HN 0.596 nan 8.370 nan 0.000 0.541 454 I N 0.332 120.939 120.570 0.062 0.000 3.762 454 I HA 0.362 4.532 4.170 -0.001 0.000 0.333 454 I C -0.134 176.008 176.117 0.042 0.000 1.566 454 I CA -0.624 60.765 61.300 0.149 0.000 1.129 454 I CB 0.475 38.611 38.000 0.226 0.000 1.218 454 I HN -0.068 nan 8.210 nan 0.000 0.456 455 S N 1.731 117.428 115.700 -0.006 0.000 2.560 455 S HA 0.104 4.573 4.470 -0.001 0.000 0.284 455 S C 0.484 174.990 174.600 -0.156 0.000 1.327 455 S CA 0.184 58.324 58.200 -0.100 0.000 1.055 455 S CB -0.210 62.988 63.200 -0.004 0.000 0.868 455 S HN 0.579 nan 8.310 nan 0.000 0.506 456 H N 0.185 119.092 119.070 -0.272 0.000 2.677 456 H HA -0.130 4.426 4.556 -0.001 0.000 0.321 456 H C 0.905 176.067 175.328 -0.277 0.000 1.171 456 H CA 1.061 56.864 56.048 -0.408 0.000 1.139 456 H CB -2.234 27.014 29.762 -0.857 0.000 1.515 456 H HN 0.819 nan 8.280 nan 0.000 0.423 457 T N -4.214 110.291 114.554 -0.083 0.000 3.129 457 T HA 0.197 4.546 4.350 -0.001 0.000 0.267 457 T C 0.432 175.209 174.700 0.128 0.000 1.018 457 T CA 0.019 62.148 62.100 0.048 0.000 0.903 457 T CB 0.074 68.973 68.868 0.052 0.000 1.067 457 T HN 0.614 nan 8.240 nan 0.000 0.549 458 H N 0.565 119.618 119.070 -0.030 0.000 2.791 458 H HA -0.124 4.431 4.556 -0.001 0.000 0.302 458 H C -0.360 174.938 175.328 -0.050 0.000 1.198 458 H CA 0.972 57.003 56.048 -0.029 0.000 1.145 458 H CB -2.464 27.296 29.762 -0.004 0.000 1.385 458 H HN 0.380 nan 8.280 nan 0.000 0.409 459 T N 0.747 115.287 114.554 -0.023 0.000 2.780 459 T HA 0.337 4.686 4.350 -0.001 0.000 0.294 459 T C 0.707 175.328 174.700 -0.132 0.000 0.949 459 T CA -0.706 61.355 62.100 -0.065 0.000 1.074 459 T CB 0.987 69.809 68.868 -0.077 0.000 0.910 459 T HN 0.288 nan 8.240 nan 0.000 0.501 460 R N 3.657 124.087 120.500 -0.117 0.000 2.215 460 R HA 0.434 4.774 4.340 -0.001 0.000 0.337 460 R C -1.119 175.062 176.300 -0.199 0.000 1.010 460 R CA -0.442 55.570 56.100 -0.147 0.000 0.871 460 R CB -0.013 30.243 30.300 -0.072 0.000 1.134 460 R HN 0.420 nan 8.270 nan 0.000 0.477 461 V N 5.006 124.702 119.914 -0.364 0.000 2.488 461 V HA 0.495 4.615 4.120 -0.001 0.000 0.277 461 V C 0.673 176.682 176.094 -0.142 0.000 1.046 461 V CA 0.838 62.918 62.300 -0.366 0.000 0.986 461 V CB 0.649 32.020 31.823 -0.753 0.000 0.989 461 V HN 1.026 nan 8.190 nan 0.000 0.475 462 A N 4.810 127.590 122.820 -0.066 0.000 1.728 462 A HA 0.340 4.660 4.320 -0.001 0.000 0.202 462 A C 0.418 178.029 177.584 0.044 0.000 1.758 462 A CA -0.129 51.922 52.037 0.023 0.000 1.146 462 A CB -0.233 18.779 19.000 0.021 0.000 1.056 462 A HN 0.621 nan 8.150 nan 0.000 0.539 463 F N 3.001 122.882 119.950 -0.116 0.000 2.593 463 F HA 0.122 4.648 4.527 -0.001 0.000 0.393 463 F C 0.762 176.490 175.800 -0.119 0.000 1.037 463 F CA -0.170 57.757 58.000 -0.122 0.000 1.195 463 F CB 0.272 39.169 39.000 -0.173 0.000 1.034 463 F HN 0.232 nan 8.300 nan 0.000 0.552 464 N N 3.748 122.082 118.700 -0.611 0.000 2.459 464 N HA -0.002 4.737 4.740 -0.001 0.000 0.181 464 N C 1.760 176.796 175.510 -0.791 0.000 1.046 464 N CA 1.126 53.843 53.050 -0.555 0.000 0.904 464 N CB -0.126 38.182 38.487 -0.298 0.000 0.964 464 N HN 0.762 nan 8.380 nan 0.000 0.444 465 G N -0.000 107.841 108.800 -1.597 0.000 3.314 465 G HA2 0.031 3.991 3.960 -0.001 0.000 0.238 465 G HA3 0.031 3.991 3.960 -0.001 0.000 0.238 465 G C 1.288 175.884 174.900 -0.507 0.000 1.184 465 G CA -0.402 44.114 45.100 -0.974 0.000 0.806 465 G HN 0.284 nan 8.290 nan 0.000 0.536 466 I N -0.825 119.415 120.570 -0.551 0.000 2.185 466 I HA -0.198 3.971 4.170 -0.001 0.000 0.246 466 I C 1.432 177.472 176.117 -0.128 0.000 1.088 466 I CA 1.490 62.608 61.300 -0.303 0.000 1.347 466 I CB 0.064 37.692 38.000 -0.619 0.000 1.041 466 I HN 0.267 nan 8.210 nan 0.000 0.415 467 F N 0.641 120.650 119.950 0.098 0.000 2.639 467 F HA 0.238 4.764 4.527 -0.001 0.000 0.300 467 F C 0.748 176.620 175.800 0.120 0.000 1.109 467 F CA -0.713 57.372 58.000 0.141 0.000 1.335 467 F CB -0.507 38.523 39.000 0.051 0.000 1.014 467 F HN -0.012 nan 8.300 nan 0.000 0.537 468 N N 0.815 119.649 118.700 0.225 0.000 2.356 468 N HA 0.195 4.934 4.740 -0.001 0.000 0.252 468 N C 1.156 176.791 175.510 0.210 0.000 1.241 468 N CA 0.958 54.112 53.050 0.174 0.000 0.861 468 N CB 0.490 39.058 38.487 0.135 0.000 1.075 468 N HN 0.453 nan 8.380 nan 0.000 0.461 469 G N 1.515 110.409 108.800 0.158 0.000 2.232 469 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.226 469 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.226 469 G C 0.330 175.299 174.900 0.116 0.000 0.996 469 G CA -0.413 44.773 45.100 0.142 0.000 0.626 469 G HN 0.484 nan 8.290 nan 0.000 0.509 470 L N 2.594 123.887 121.223 0.118 0.000 2.873 470 L HA 0.274 4.614 4.340 -0.001 0.000 0.236 470 L C 1.946 178.832 176.870 0.026 0.000 1.375 470 L CA 0.193 55.062 54.840 0.050 0.000 1.239 470 L CB 0.257 42.317 42.059 0.002 0.000 1.603 470 L HN 0.190 nan 8.230 nan 0.000 0.430 471 S N -0.766 114.957 115.700 0.038 0.000 2.400 471 S HA -0.158 4.312 4.470 -0.001 0.000 0.232 471 S C 1.925 176.532 174.600 0.012 0.000 1.025 471 S CA 1.465 59.684 58.200 0.031 0.000 0.993 471 S CB 0.051 63.273 63.200 0.036 0.000 0.808 471 S HN 0.539 nan 8.310 nan 0.000 0.478 472 S N 0.593 116.293 115.700 -0.000 0.000 2.548 472 S HA 0.272 4.741 4.470 -0.001 0.000 0.215 472 S C 0.346 174.928 174.600 -0.030 0.000 0.976 472 S CA -0.336 57.858 58.200 -0.009 0.000 0.908 472 S CB -0.145 63.051 63.200 -0.006 0.000 0.781 472 S HN 0.283 nan 8.310 nan 0.000 0.519 473 L N 2.649 123.840 121.223 -0.052 0.000 2.540 473 L HA 0.022 4.361 4.340 -0.001 0.000 0.276 473 L C 0.942 177.763 176.870 -0.082 0.000 1.212 473 L CA 1.084 55.866 54.840 -0.096 0.000 0.893 473 L CB 0.366 42.332 42.059 -0.155 0.000 1.138 473 L HN 0.125 nan 8.230 nan 0.000 0.491 474 E N 2.539 122.690 120.200 -0.081 0.000 2.364 474 E HA 0.174 4.524 4.350 -0.001 0.000 0.203 474 E C -0.694 175.866 176.600 -0.066 0.000 0.888 474 E CA 0.065 56.433 56.400 -0.053 0.000 0.989 474 E CB 0.793 30.482 29.700 -0.018 0.000 0.985 474 E HN 0.391 nan 8.360 nan 0.000 0.499 475 V N 2.461 122.295 119.914 -0.134 0.000 2.444 475 V HA 0.317 4.436 4.120 -0.001 0.000 0.294 475 V C -1.200 174.674 176.094 -0.367 0.000 1.022 475 V CA -0.792 61.387 62.300 -0.202 0.000 0.850 475 V CB 1.877 33.524 31.823 -0.293 0.000 0.992 475 V HN 0.066 nan 8.190 nan 0.000 0.426 476 L N 6.066 127.134 121.223 -0.258 0.000 2.372 476 L HA 0.608 4.948 4.340 -0.001 0.000 0.273 476 L C -0.471 176.283 176.870 -0.194 0.000 0.989 476 L CA -0.281 54.362 54.840 -0.329 0.000 0.841 476 L CB 1.386 43.221 42.059 -0.375 0.000 1.225 476 L HN 0.555 nan 8.230 nan 0.000 0.414 477 K N 6.946 127.208 120.400 -0.229 0.000 2.339 477 K HA 0.534 4.854 4.320 -0.001 0.000 0.264 477 K C -0.063 176.503 176.600 -0.057 0.000 0.986 477 K CA -0.264 55.969 56.287 -0.091 0.000 0.866 477 K CB 1.421 33.862 32.500 -0.097 0.000 1.103 477 K HN 0.782 nan 8.250 nan 0.000 0.441 478 M N 0.174 119.772 119.600 -0.002 0.000 3.262 478 M HA 0.379 4.858 4.480 -0.001 0.000 0.450 478 M C -0.295 175.989 176.300 -0.026 0.000 1.524 478 M CA -0.617 54.700 55.300 0.028 0.000 0.770 478 M CB 1.072 33.766 32.600 0.156 0.000 1.459 478 M HN 0.353 nan 8.290 nan 0.000 0.517 479 A N 0.930 123.700 122.820 -0.082 0.000 2.466 479 A HA 0.555 4.874 4.320 -0.001 0.000 0.238 479 A C 1.489 178.765 177.584 -0.514 0.000 1.074 479 A CA 0.897 52.826 52.037 -0.180 0.000 0.774 479 A CB -0.498 18.445 19.000 -0.095 0.000 1.015 479 A HN 1.541 nan 8.150 nan 0.000 0.498 480 G N 0.946 109.433 108.800 -0.522 0.000 2.143 480 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.248 480 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.248 480 G C 0.198 174.841 174.900 -0.428 0.000 0.991 480 G CA 0.455 45.122 45.100 -0.721 0.000 0.689 480 G HN 0.827 nan 8.290 nan 0.000 0.522 481 N N -0.266 118.275 118.700 -0.266 0.000 2.909 481 N HA 0.787 5.527 4.740 -0.001 0.000 0.326 481 N C 0.391 175.826 175.510 -0.125 0.000 1.368 481 N CA 0.404 53.332 53.050 -0.204 0.000 0.797 481 N CB 1.309 39.669 38.487 -0.213 0.000 1.150 481 N HN 0.868 nan 8.380 nan 0.000 0.550 482 S N -0.985 114.612 115.700 -0.171 0.000 2.615 482 S HA 0.695 5.165 4.470 -0.001 0.000 0.269 482 S C -1.751 172.721 174.600 -0.214 0.000 1.161 482 S CA -0.822 57.351 58.200 -0.046 0.000 0.817 482 S CB 0.990 64.188 63.200 -0.004 0.000 1.131 482 S HN 0.290 nan 8.310 nan 0.000 0.467 483 F N 1.108 121.054 119.950 -0.006 0.000 2.551 483 F HA 0.535 5.061 4.527 -0.001 0.000 0.316 483 F C 0.369 176.188 175.800 0.031 0.000 1.089 483 F CA -0.612 57.393 58.000 0.009 0.000 0.915 483 F CB 2.108 41.115 39.000 0.012 0.000 1.186 483 F HN 0.813 nan 8.300 nan 0.000 0.456 484 Q N 2.567 122.482 119.800 0.191 0.000 2.286 484 Q HA 0.035 4.375 4.340 -0.001 0.000 0.290 484 Q C 0.113 176.226 176.000 0.188 0.000 1.049 484 Q CA 0.756 56.643 55.803 0.141 0.000 0.923 484 Q CB 0.221 29.017 28.738 0.098 0.000 1.183 484 Q HN 0.829 nan 8.270 nan 0.000 0.383 485 E N 2.772 123.048 120.200 0.127 0.000 3.170 485 E HA -0.366 3.984 4.350 -0.001 0.000 0.284 485 E C -0.620 176.075 176.600 0.158 0.000 0.967 485 E CA 0.721 57.189 56.400 0.113 0.000 0.919 485 E CB -1.756 27.988 29.700 0.072 0.000 1.469 485 E HN 1.067 nan 8.360 nan 0.000 0.444 486 N N -1.171 117.633 118.700 0.173 0.000 2.708 486 N HA -0.246 4.493 4.740 -0.001 0.000 0.249 486 N C -0.666 174.927 175.510 0.139 0.000 1.097 486 N CA 1.050 54.184 53.050 0.139 0.000 0.710 486 N CB -0.889 37.640 38.487 0.070 0.000 1.032 486 N HN 0.397 nan 8.380 nan 0.000 0.551 487 F N 0.783 120.742 119.950 0.015 0.000 2.467 487 F HA 0.523 5.049 4.527 -0.001 0.000 0.336 487 F C -0.425 175.286 175.800 -0.147 0.000 1.123 487 F CA -1.318 56.659 58.000 -0.039 0.000 0.964 487 F CB 0.853 39.856 39.000 0.006 0.000 1.136 487 F HN -0.059 nan 8.300 nan 0.000 0.447 488 L N 9.684 130.350 121.223 -0.929 0.000 2.295 488 L HA 0.527 4.867 4.340 -0.001 0.000 0.288 488 L C -2.492 173.706 176.870 -1.121 0.000 1.079 488 L CA -1.913 52.351 54.840 -0.960 0.000 0.830 488 L CB -0.055 41.593 42.059 -0.686 0.000 1.200 488 L HN 0.395 nan 8.230 nan 0.000 0.438 489 P HA 0.251 nan 4.420 nan 0.000 0.284 489 P C -1.174 175.922 177.300 -0.340 0.000 1.292 489 P CA -0.543 62.318 63.100 -0.399 0.000 0.800 489 P CB 0.550 32.230 31.700 -0.034 0.000 1.188 490 D N 0.087 120.365 120.400 -0.203 0.000 2.545 490 D HA 0.083 4.722 4.640 -0.001 0.000 0.227 490 D C 0.865 177.028 176.300 -0.229 0.000 1.150 490 D CA 0.302 54.190 54.000 -0.185 0.000 1.046 490 D CB -0.966 39.783 40.800 -0.084 0.000 1.098 490 D HN 0.309 nan 8.370 nan 0.000 0.502 491 I N -3.041 117.265 120.570 -0.440 0.000 3.956 491 I HA 0.185 4.354 4.170 -0.001 0.000 0.333 491 I C 0.284 176.191 176.117 -0.349 0.000 1.302 491 I CA -0.008 61.018 61.300 -0.456 0.000 1.122 491 I CB 0.082 37.764 38.000 -0.530 0.000 1.013 491 I HN -0.081 nan 8.210 nan 0.000 0.405 492 F N 0.591 120.593 119.950 0.087 0.000 2.653 492 F HA 0.256 4.782 4.527 -0.001 0.000 0.304 492 F C 2.317 178.150 175.800 0.054 0.000 1.092 492 F CA -0.047 58.007 58.000 0.089 0.000 1.279 492 F CB -0.465 38.587 39.000 0.087 0.000 1.044 492 F HN -0.035 nan 8.300 nan 0.000 0.564 493 T N 0.038 114.680 114.554 0.146 0.000 2.803 493 T HA -0.174 4.175 4.350 -0.001 0.000 0.269 493 T C 1.648 176.405 174.700 0.094 0.000 1.052 493 T CA 1.883 64.044 62.100 0.102 0.000 1.136 493 T CB -0.087 68.810 68.868 0.048 0.000 0.864 493 T HN 0.394 nan 8.240 nan 0.000 0.467 494 E N 0.186 120.446 120.200 0.099 0.000 2.435 494 E HA 0.109 4.458 4.350 -0.001 0.000 0.195 494 E C 0.620 177.270 176.600 0.082 0.000 1.029 494 E CA 0.207 56.658 56.400 0.084 0.000 0.865 494 E CB 0.085 29.836 29.700 0.086 0.000 0.833 494 E HN 0.503 nan 8.360 nan 0.000 0.510 495 L N 1.423 122.709 121.223 0.104 0.000 2.990 495 L HA 0.278 4.617 4.340 -0.001 0.000 0.231 495 L C 1.356 178.254 176.870 0.047 0.000 1.341 495 L CA -0.179 54.702 54.840 0.068 0.000 1.208 495 L CB -0.114 41.991 42.059 0.076 0.000 1.571 495 L HN -0.065 nan 8.230 nan 0.000 0.453 496 R N 0.076 120.603 120.500 0.044 0.000 2.193 496 R HA -0.088 4.251 4.340 -0.001 0.000 0.229 496 R C 1.135 177.445 176.300 0.017 0.000 1.110 496 R CA 0.835 56.956 56.100 0.036 0.000 0.988 496 R CB 0.000 30.322 30.300 0.037 0.000 0.871 496 R HN 0.457 nan 8.270 nan 0.000 0.458 497 N N 0.025 118.729 118.700 0.006 0.000 2.336 497 N HA 0.060 4.800 4.740 -0.001 0.000 0.189 497 N C -0.182 175.317 175.510 -0.019 0.000 1.113 497 N CA 0.134 53.182 53.050 -0.003 0.000 0.858 497 N CB 0.280 38.765 38.487 -0.003 0.000 0.970 497 N HN 0.102 nan 8.380 nan 0.000 0.471 498 L N 1.116 122.319 121.223 -0.033 0.000 2.540 498 L HA -0.040 4.299 4.340 -0.001 0.000 0.276 498 L C 1.454 178.294 176.870 -0.050 0.000 1.212 498 L CA 0.612 55.415 54.840 -0.062 0.000 0.893 498 L CB 0.632 42.626 42.059 -0.107 0.000 1.138 498 L HN 0.257 nan 8.230 nan 0.000 0.491 499 T N 0.213 114.751 114.554 -0.025 0.000 2.969 499 T HA 0.148 4.497 4.350 -0.001 0.000 0.250 499 T C -0.042 174.679 174.700 0.036 0.000 1.021 499 T CA -0.137 61.964 62.100 0.002 0.000 1.003 499 T CB 0.244 69.132 68.868 0.032 0.000 1.040 499 T HN 0.252 nan 8.240 nan 0.000 0.492 500 F N 1.307 121.167 119.950 -0.150 0.000 2.562 500 F HA 0.687 5.214 4.527 -0.001 0.000 0.319 500 F C -2.015 173.650 175.800 -0.224 0.000 1.154 500 F CA -1.570 56.329 58.000 -0.168 0.000 0.931 500 F CB 2.075 40.993 39.000 -0.136 0.000 1.198 500 F HN 0.050 nan 8.300 nan 0.000 0.444 501 L N 6.388 127.312 121.223 -0.499 0.000 2.441 501 L HA 0.493 4.832 4.340 -0.001 0.000 0.270 501 L C -1.737 174.874 176.870 -0.432 0.000 0.973 501 L CA -0.238 54.368 54.840 -0.390 0.000 0.842 501 L CB 1.428 43.213 42.059 -0.457 0.000 1.239 501 L HN 0.555 nan 8.230 nan 0.000 0.406 502 D N 4.891 125.167 120.400 -0.207 0.000 2.392 502 D HA 0.356 4.996 4.640 -0.001 0.000 0.228 502 D C -0.142 176.133 176.300 -0.041 0.000 1.074 502 D CA 0.039 53.962 54.000 -0.129 0.000 0.838 502 D CB 1.028 41.857 40.800 0.049 0.000 1.067 502 D HN 0.663 nan 8.370 nan 0.000 0.511 503 L N 2.627 123.826 121.223 -0.041 0.000 3.168 503 L HA 0.152 4.491 4.340 -0.001 0.000 0.277 503 L C 0.692 177.588 176.870 0.044 0.000 1.245 503 L CA -0.316 54.567 54.840 0.071 0.000 1.035 503 L CB 0.326 42.464 42.059 0.132 0.000 1.399 503 L HN 0.290 nan 8.230 nan 0.000 0.580 504 S N -0.561 115.134 115.700 -0.008 0.000 2.579 504 S HA 0.135 4.604 4.470 -0.001 0.000 0.275 504 S C 0.568 175.157 174.600 -0.018 0.000 1.345 504 S CA -0.308 57.890 58.200 -0.002 0.000 1.031 504 S CB 0.925 64.128 63.200 0.006 0.000 0.892 504 S HN 0.458 nan 8.310 nan 0.000 0.529 505 Q N -0.657 119.126 119.800 -0.028 0.000 2.475 505 Q HA -0.183 4.156 4.340 -0.001 0.000 0.280 505 Q C -0.099 175.838 176.000 -0.105 0.000 1.234 505 Q CA 0.677 56.398 55.803 -0.137 0.000 0.873 505 Q CB -2.638 26.002 28.738 -0.163 0.000 1.256 505 Q HN 0.779 nan 8.270 nan 0.000 0.475 506 C N -0.283 119.008 119.300 -0.016 0.000 2.884 506 C HA 0.103 4.562 4.460 -0.001 0.000 0.287 506 C C 1.157 176.196 174.990 0.082 0.000 1.310 506 C CA 0.278 59.344 59.018 0.080 0.000 1.725 506 C CB -0.288 27.629 27.740 0.295 0.000 2.060 506 C HN 0.702 nan 8.230 nan 0.000 0.618 507 Q N -0.502 119.288 119.800 -0.016 0.000 2.439 507 Q HA -0.220 4.119 4.340 -0.001 0.000 0.247 507 Q C -0.158 175.788 176.000 -0.090 0.000 0.899 507 Q CA 0.516 56.302 55.803 -0.029 0.000 1.201 507 Q CB -1.515 27.233 28.738 0.016 0.000 1.608 507 Q HN 0.676 nan 8.270 nan 0.000 0.563 508 L N 0.509 121.604 121.223 -0.212 0.000 2.456 508 L HA -0.012 4.327 4.340 -0.001 0.000 0.272 508 L C 1.442 177.843 176.870 -0.781 0.000 1.189 508 L CA 0.901 55.486 54.840 -0.424 0.000 0.846 508 L CB 0.407 42.199 42.059 -0.445 0.000 1.111 508 L HN 0.196 nan 8.230 nan 0.000 0.475 509 E N 0.568 120.496 120.200 -0.454 0.000 2.467 509 E HA 0.135 4.484 4.350 -0.001 0.000 0.213 509 E C -0.377 176.295 176.600 0.119 0.000 0.823 509 E CA -0.053 56.204 56.400 -0.238 0.000 1.233 509 E CB 0.996 30.711 29.700 0.025 0.000 1.233 509 E HN 0.503 nan 8.360 nan 0.000 0.585 510 Q N 0.684 120.608 119.800 0.208 0.000 2.416 510 Q HA 0.473 4.812 4.340 -0.001 0.000 0.281 510 Q C -1.208 174.948 176.000 0.260 0.000 1.067 510 Q CA -0.836 55.189 55.803 0.370 0.000 0.809 510 Q CB 2.702 31.669 28.738 0.382 0.000 1.418 510 Q HN 0.034 nan 8.270 nan 0.000 0.411 511 L N -1.644 119.683 121.223 0.174 0.000 2.388 511 L HA 0.690 5.030 4.340 -0.001 0.000 0.264 511 L C 0.143 176.936 176.870 -0.127 0.000 0.998 511 L CA -0.855 53.877 54.840 -0.179 0.000 0.817 511 L CB 1.563 43.536 42.059 -0.143 0.000 1.338 511 L HN 0.467 nan 8.230 nan 0.000 0.414 512 S N 2.133 117.590 115.700 -0.405 0.000 2.546 512 S HA 0.264 4.733 4.470 -0.001 0.000 0.290 512 S C -1.162 173.395 174.600 -0.072 0.000 1.290 512 S CA -0.528 57.633 58.200 -0.066 0.000 1.069 512 S CB 0.387 63.510 63.200 -0.128 0.000 0.846 512 S HN 0.728 nan 8.310 nan 0.000 0.495 513 P HA -0.051 nan 4.420 nan 0.000 0.225 513 P C 0.893 178.217 177.300 0.039 0.000 1.148 513 P CA 1.130 64.324 63.100 0.158 0.000 0.779 513 P CB -0.381 31.479 31.700 0.266 0.000 0.780 514 T N -4.917 109.625 114.554 -0.019 0.000 3.092 514 T HA 0.505 4.855 4.350 -0.001 0.000 0.258 514 T C 1.728 176.365 174.700 -0.106 0.000 1.031 514 T CA 0.292 62.375 62.100 -0.028 0.000 0.925 514 T CB -0.329 68.542 68.868 0.005 0.000 1.036 514 T HN -0.046 nan 8.240 nan 0.000 0.544 515 A N 1.577 124.227 122.820 -0.283 0.000 1.948 515 A HA 0.073 4.392 4.320 -0.001 0.000 0.220 515 A C 1.472 178.872 177.584 -0.307 0.000 1.177 515 A CA 1.151 52.922 52.037 -0.443 0.000 0.636 515 A CB -0.922 17.566 19.000 -0.854 0.000 0.815 515 A HN 0.659 nan 8.150 nan 0.000 0.449 516 F N -0.981 119.006 119.950 0.063 0.000 2.653 516 F HA 0.192 4.719 4.527 -0.001 0.000 0.304 516 F C 1.721 177.546 175.800 0.042 0.000 1.092 516 F CA -0.301 57.729 58.000 0.051 0.000 1.279 516 F CB -0.178 38.831 39.000 0.014 0.000 1.044 516 F HN 0.196 nan 8.300 nan 0.000 0.564 517 N N 0.444 119.235 118.700 0.151 0.000 2.272 517 N HA -0.176 4.563 4.740 -0.001 0.000 0.185 517 N C 1.889 177.462 175.510 0.104 0.000 1.014 517 N CA 1.450 54.569 53.050 0.114 0.000 0.870 517 N CB -0.047 38.483 38.487 0.072 0.000 0.975 517 N HN 0.239 nan 8.380 nan 0.000 0.433 518 S N 0.085 115.851 115.700 0.110 0.000 2.575 518 S HA 0.134 4.603 4.470 -0.001 0.000 0.215 518 S C 0.788 175.438 174.600 0.084 0.000 0.966 518 S CA -0.213 58.041 58.200 0.090 0.000 0.911 518 S CB -0.086 63.166 63.200 0.087 0.000 0.780 518 S HN 0.159 nan 8.310 nan 0.000 0.514 519 L N 3.272 124.554 121.223 0.098 0.000 2.648 519 L HA 0.292 4.632 4.340 -0.001 0.000 0.238 519 L C 1.442 178.334 176.870 0.037 0.000 1.316 519 L CA -0.335 54.541 54.840 0.059 0.000 1.241 519 L CB -0.319 41.770 42.059 0.050 0.000 1.499 519 L HN 0.381 nan 8.230 nan 0.000 0.411 520 S N -2.442 113.281 115.700 0.038 0.000 2.474 520 S HA -0.095 4.374 4.470 -0.001 0.000 0.235 520 S C 1.559 176.168 174.600 0.015 0.000 0.997 520 S CA 0.710 58.929 58.200 0.031 0.000 0.949 520 S CB 0.030 63.251 63.200 0.034 0.000 0.766 520 S HN 0.487 nan 8.310 nan 0.000 0.517 521 S N 0.667 116.370 115.700 0.005 0.000 2.540 521 S HA 0.370 4.839 4.470 -0.001 0.000 0.218 521 S C 0.161 174.748 174.600 -0.021 0.000 0.977 521 S CA -0.557 57.640 58.200 -0.004 0.000 0.918 521 S CB -0.146 63.053 63.200 -0.001 0.000 0.806 521 S HN 0.446 nan 8.310 nan 0.000 0.496 522 L N 2.632 123.831 121.223 -0.041 0.000 2.513 522 L HA 0.112 4.451 4.340 -0.001 0.000 0.272 522 L C 0.894 177.712 176.870 -0.086 0.000 1.187 522 L CA 0.963 55.751 54.840 -0.086 0.000 0.895 522 L CB 0.520 42.498 42.059 -0.136 0.000 1.147 522 L HN 0.120 nan 8.230 nan 0.000 0.483 523 Q N 2.973 122.722 119.800 -0.086 0.000 2.442 523 Q HA 0.272 4.611 4.340 -0.001 0.000 0.228 523 Q C -0.689 175.235 176.000 -0.128 0.000 0.902 523 Q CA 0.169 55.931 55.803 -0.069 0.000 0.933 523 Q CB 0.928 29.660 28.738 -0.010 0.000 1.071 523 Q HN 0.506 nan 8.270 nan 0.000 0.562 524 V N 1.875 121.657 119.914 -0.219 0.000 2.483 524 V HA 0.350 4.470 4.120 -0.001 0.000 0.297 524 V C -1.379 174.378 176.094 -0.562 0.000 1.027 524 V CA -0.764 61.306 62.300 -0.383 0.000 0.855 524 V CB 1.971 33.509 31.823 -0.475 0.000 0.995 524 V HN 0.092 nan 8.190 nan 0.000 0.424 525 L N 4.886 125.803 121.223 -0.510 0.000 2.343 525 L HA 0.648 4.987 4.340 -0.001 0.000 0.278 525 L C -0.559 176.003 176.870 -0.513 0.000 0.996 525 L CA -0.099 54.408 54.840 -0.554 0.000 0.831 525 L CB 1.585 43.288 42.059 -0.594 0.000 1.232 525 L HN 0.607 nan 8.230 nan 0.000 0.413 526 N N 5.778 124.190 118.700 -0.479 0.000 2.457 526 N HA 0.328 5.068 4.740 -0.001 0.000 0.250 526 N C -0.234 175.092 175.510 -0.307 0.000 0.982 526 N CA -0.305 52.527 53.050 -0.364 0.000 0.941 526 N CB 0.952 39.266 38.487 -0.288 0.000 1.120 526 N HN 0.579 nan 8.380 nan 0.000 0.505 527 M N 0.533 119.892 119.600 -0.401 0.000 2.484 527 M HA 0.145 4.624 4.480 -0.001 0.000 0.307 527 M C 0.665 176.849 176.300 -0.193 0.000 1.149 527 M CA -0.231 54.848 55.300 -0.367 0.000 0.972 527 M CB -1.010 31.042 32.600 -0.914 0.000 1.400 527 M HN 0.319 nan 8.290 nan 0.000 0.508 528 S N 0.630 116.251 115.700 -0.131 0.000 2.560 528 S HA 0.027 4.496 4.470 -0.001 0.000 0.284 528 S C 0.780 175.437 174.600 0.096 0.000 1.327 528 S CA 0.702 58.891 58.200 -0.019 0.000 1.055 528 S CB -0.101 63.093 63.200 -0.011 0.000 0.868 528 S HN 0.749 nan 8.310 nan 0.000 0.506 529 H N 1.839 120.886 119.070 -0.039 0.000 2.791 529 H HA -0.167 4.388 4.556 -0.001 0.000 0.302 529 H C 0.185 175.477 175.328 -0.060 0.000 1.198 529 H CA 0.539 56.554 56.048 -0.055 0.000 1.145 529 H CB -1.256 28.493 29.762 -0.021 0.000 1.385 529 H HN 0.595 nan 8.280 nan 0.000 0.409 530 N N 0.001 118.749 118.700 0.081 0.000 2.547 530 N HA 0.158 4.897 4.740 -0.001 0.000 0.301 530 N C 0.455 175.877 175.510 -0.147 0.000 1.328 530 N CA -0.377 52.641 53.050 -0.054 0.000 0.932 530 N CB 0.329 38.749 38.487 -0.112 0.000 1.104 530 N HN 0.300 nan 8.380 nan 0.000 0.548 531 N N 0.062 118.590 118.700 -0.287 0.000 2.497 531 N HA 0.234 4.973 4.740 -0.001 0.000 0.284 531 N C -1.140 174.292 175.510 -0.130 0.000 1.459 531 N CA -0.162 52.793 53.050 -0.158 0.000 0.899 531 N CB 0.051 38.582 38.487 0.074 0.000 1.316 531 N HN 0.280 nan 8.380 nan 0.000 0.500 532 F N -0.206 119.746 119.950 0.004 0.000 2.495 532 F HA 0.157 4.683 4.527 -0.001 0.000 0.365 532 F C 1.241 176.991 175.800 -0.082 0.000 1.090 532 F CA -0.260 57.783 58.000 0.072 0.000 1.235 532 F CB 0.503 39.581 39.000 0.130 0.000 1.119 532 F HN 0.039 nan 8.300 nan 0.000 0.562 533 F N 0.512 120.593 119.950 0.218 0.000 2.721 533 F HA 0.105 4.631 4.527 -0.001 0.000 0.301 533 F C 0.944 176.726 175.800 -0.031 0.000 1.096 533 F CA -0.027 58.025 58.000 0.086 0.000 1.308 533 F CB 0.093 39.127 39.000 0.056 0.000 1.086 533 F HN 0.356 nan 8.300 nan 0.000 0.587 534 S N -0.117 115.664 115.700 0.135 0.000 2.595 534 S HA 0.753 5.222 4.470 -0.001 0.000 0.281 534 S C -1.399 173.127 174.600 -0.122 0.000 1.117 534 S CA -0.799 57.368 58.200 -0.055 0.000 0.873 534 S CB 2.522 65.711 63.200 -0.018 0.000 1.108 534 S HN -0.003 nan 8.310 nan 0.000 0.477 535 L N 1.052 122.179 121.223 -0.160 0.000 2.410 535 L HA 0.811 5.151 4.340 -0.001 0.000 0.270 535 L C -1.723 175.075 176.870 -0.119 0.000 0.983 535 L CA 0.027 54.769 54.840 -0.163 0.000 0.822 535 L CB 1.813 43.868 42.059 -0.008 0.000 1.285 535 L HN 0.945 nan 8.230 nan 0.000 0.409 536 D N 0.432 120.745 120.400 -0.145 0.000 2.523 536 D HA 0.565 5.205 4.640 -0.001 0.000 0.236 536 D C 0.317 176.522 176.300 -0.159 0.000 1.094 536 D CA 0.220 54.088 54.000 -0.220 0.000 0.942 536 D CB 2.265 42.877 40.800 -0.312 0.000 1.447 536 D HN 0.669 nan 8.370 nan 0.000 0.479 537 T N -2.223 112.189 114.554 -0.237 0.000 3.040 537 T HA -0.021 4.328 4.350 -0.001 0.000 0.252 537 T C 1.848 176.517 174.700 -0.052 0.000 1.064 537 T CA 0.044 62.031 62.100 -0.187 0.000 1.110 537 T CB -0.351 68.306 68.868 -0.350 0.000 0.921 537 T HN 0.471 nan 8.240 nan 0.000 0.480 538 F N 3.337 123.237 119.950 -0.084 0.000 2.161 538 F HA 0.160 4.686 4.527 -0.001 0.000 0.300 538 F C -0.996 174.730 175.800 -0.125 0.000 1.089 538 F CA 0.212 58.163 58.000 -0.082 0.000 1.282 538 F CB -2.259 36.690 39.000 -0.085 0.000 1.010 538 F HN 0.166 nan 8.300 nan 0.000 0.485 539 P HA -0.086 nan 4.420 nan 0.000 0.233 539 P C 0.339 177.349 177.300 -0.484 0.000 1.167 539 P CA 1.387 64.103 63.100 -0.639 0.000 0.770 539 P CB -0.437 30.678 31.700 -0.975 0.000 0.837 540 Y N -1.488 118.875 120.300 0.105 0.000 2.507 540 Y HA 0.247 4.796 4.550 -0.001 0.000 0.254 540 Y C 2.019 177.999 175.900 0.133 0.000 1.171 540 Y CA -0.426 57.757 58.100 0.139 0.000 1.238 540 Y CB -0.047 38.532 38.460 0.197 0.000 1.148 540 Y HN -0.263 nan 8.280 nan 0.000 0.525 541 K N 0.211 120.722 120.400 0.185 0.000 2.103 541 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 541 K C 1.434 178.115 176.600 0.135 0.000 1.048 541 K CA 1.122 57.502 56.287 0.156 0.000 0.930 541 K CB -0.630 31.945 32.500 0.125 0.000 0.716 541 K HN 0.355 nan 8.250 nan 0.000 0.444 542 C N 0.524 119.901 119.300 0.129 0.000 2.626 542 C HA 0.180 4.639 4.460 -0.001 0.000 0.266 542 C C 1.305 176.356 174.990 0.102 0.000 1.317 542 C CA -0.436 58.646 59.018 0.105 0.000 1.716 542 C CB -0.780 27.019 27.740 0.099 0.000 1.819 542 C HN 0.224 nan 8.230 nan 0.000 0.578 543 L N 2.508 123.805 121.223 0.123 0.000 2.480 543 L HA 0.142 4.481 4.340 -0.001 0.000 0.243 543 L C 0.717 177.626 176.870 0.065 0.000 1.315 543 L CA 0.043 54.936 54.840 0.088 0.000 1.231 543 L CB -0.600 41.513 42.059 0.091 0.000 1.444 543 L HN 0.379 nan 8.230 nan 0.000 0.409 544 N N -0.343 118.390 118.700 0.055 0.000 2.461 544 N HA -0.023 4.716 4.740 -0.001 0.000 0.188 544 N C 1.016 176.540 175.510 0.024 0.000 1.134 544 N CA 0.342 53.419 53.050 0.044 0.000 0.878 544 N CB 0.593 39.107 38.487 0.045 0.000 0.972 544 N HN 0.356 nan 8.380 nan 0.000 0.456 545 S N 0.187 115.894 115.700 0.012 0.000 2.539 545 S HA 0.151 4.620 4.470 -0.001 0.000 0.221 545 S C 0.439 175.028 174.600 -0.018 0.000 0.987 545 S CA -0.507 57.692 58.200 -0.001 0.000 0.929 545 S CB 0.639 63.837 63.200 -0.003 0.000 0.832 545 S HN 0.161 nan 8.310 nan 0.000 0.492 546 L N 2.737 123.944 121.223 -0.026 0.000 2.462 546 L HA 0.161 4.501 4.340 -0.001 0.000 0.272 546 L C 0.887 177.722 176.870 -0.059 0.000 1.166 546 L CA 0.912 55.712 54.840 -0.065 0.000 0.880 546 L CB 0.516 42.523 42.059 -0.086 0.000 1.142 546 L HN 0.108 nan 8.230 nan 0.000 0.473 547 Q N 2.992 122.757 119.800 -0.058 0.000 2.471 547 Q HA 0.276 4.615 4.340 -0.001 0.000 0.241 547 Q C -0.697 175.309 176.000 0.010 0.000 0.886 547 Q CA 0.169 55.962 55.803 -0.015 0.000 0.953 547 Q CB 1.009 29.766 28.738 0.032 0.000 1.108 547 Q HN 0.497 nan 8.270 nan 0.000 0.575 548 V N 1.731 121.614 119.914 -0.052 0.000 2.483 548 V HA 0.378 4.497 4.120 -0.001 0.000 0.297 548 V C -1.018 174.950 176.094 -0.211 0.000 1.027 548 V CA -0.526 61.736 62.300 -0.064 0.000 0.855 548 V CB 2.281 34.061 31.823 -0.071 0.000 0.995 548 V HN 0.179 nan 8.190 nan 0.000 0.424 549 L N 3.857 124.934 121.223 -0.242 0.000 2.342 549 L HA 0.592 4.932 4.340 -0.001 0.000 0.276 549 L C -1.169 175.543 176.870 -0.263 0.000 0.997 549 L CA -0.308 54.322 54.840 -0.351 0.000 0.838 549 L CB 1.717 43.478 42.059 -0.497 0.000 1.224 549 L HN 0.640 nan 8.230 nan 0.000 0.416 550 D N 3.640 123.863 120.400 -0.296 0.000 2.412 550 D HA 0.145 4.784 4.640 -0.001 0.000 0.224 550 D C -0.431 175.710 176.300 -0.265 0.000 1.093 550 D CA 0.121 53.994 54.000 -0.212 0.000 0.850 550 D CB 0.689 41.373 40.800 -0.193 0.000 1.046 550 D HN 0.394 nan 8.370 nan 0.000 0.507 551 Y N 1.495 121.730 120.300 -0.109 0.000 2.660 551 Y HA 0.081 4.630 4.550 -0.001 0.000 0.254 551 Y C 1.105 176.983 175.900 -0.037 0.000 1.176 551 Y CA -0.487 57.576 58.100 -0.062 0.000 1.195 551 Y CB 0.451 38.875 38.460 -0.059 0.000 1.190 551 Y HN 0.276 nan 8.280 nan 0.000 0.535 552 S N -0.294 115.444 115.700 0.063 0.000 2.569 552 S HA 0.034 4.504 4.470 -0.001 0.000 0.274 552 S C 0.718 175.303 174.600 -0.024 0.000 1.353 552 S CA -0.132 58.080 58.200 0.021 0.000 1.023 552 S CB 0.703 63.900 63.200 -0.004 0.000 0.876 552 S HN 0.515 nan 8.310 nan 0.000 0.540 553 L N -0.759 120.409 121.223 -0.091 0.000 4.040 553 L HA -0.225 4.114 4.340 -0.001 0.000 0.410 553 L C 0.529 177.246 176.870 -0.256 0.000 1.187 553 L CA 0.400 55.116 54.840 -0.208 0.000 0.956 553 L CB -2.178 39.697 42.059 -0.306 0.000 2.022 553 L HN 0.753 nan 8.230 nan 0.000 0.897 554 N N -0.590 117.976 118.700 -0.224 0.000 2.717 554 N HA 0.378 5.118 4.740 -0.001 0.000 0.314 554 N C 0.291 175.426 175.510 -0.626 0.000 1.324 554 N CA -0.568 52.254 53.050 -0.379 0.000 0.902 554 N CB 0.335 38.813 38.487 -0.014 0.000 1.126 554 N HN 0.172 nan 8.380 nan 0.000 0.579 555 H N 0.313 119.157 119.070 -0.376 0.000 2.505 555 H HA 0.374 4.929 4.556 -0.001 0.000 0.260 555 H C -0.193 174.836 175.328 -0.499 0.000 1.168 555 H CA -0.205 55.484 56.048 -0.599 0.000 0.945 555 H CB 0.080 29.087 29.762 -1.257 0.000 1.800 555 H HN 0.296 nan 8.280 nan 0.000 0.586 556 I N 2.621 123.004 120.570 -0.310 0.000 2.598 556 I HA -0.062 4.108 4.170 -0.001 0.000 0.284 556 I C 1.559 177.521 176.117 -0.260 0.000 1.140 556 I CA 0.584 61.745 61.300 -0.232 0.000 1.420 556 I CB 0.594 38.514 38.000 -0.135 0.000 1.387 556 I HN 0.326 nan 8.210 nan 0.000 0.553 557 M N 3.034 122.476 119.600 -0.264 0.000 2.215 557 M HA 0.351 4.830 4.480 -0.001 0.000 0.391 557 M C 0.068 175.872 176.300 -0.827 0.000 0.914 557 M CA -0.147 54.960 55.300 -0.321 0.000 1.035 557 M CB 1.218 33.665 32.600 -0.256 0.000 1.944 557 M HN 0.514 nan 8.290 nan 0.000 0.656 558 T N 0.658 114.542 114.554 -1.118 0.000 2.661 558 T HA 0.605 4.955 4.350 -0.001 0.000 0.305 558 T C -1.625 172.499 174.700 -0.959 0.000 1.441 558 T CA 0.104 61.538 62.100 -1.109 0.000 0.999 558 T CB 1.862 70.544 68.868 -0.309 0.000 1.650 558 T HN 0.448 nan 8.240 nan 0.000 0.489 559 S N 0.680 116.119 115.700 -0.436 0.000 2.568 559 S HA 0.642 5.112 4.470 -0.001 0.000 0.293 559 S C 0.496 175.052 174.600 -0.073 0.000 1.089 559 S CA -0.800 57.284 58.200 -0.194 0.000 0.945 559 S CB 2.075 65.200 63.200 -0.125 0.000 1.077 559 S HN 0.668 nan 8.310 nan 0.000 0.485 560 K N 0.956 121.358 120.400 0.004 0.000 1.985 560 K HA 0.116 4.436 4.320 -0.001 0.000 0.210 560 K C 0.193 176.807 176.600 0.022 0.000 1.047 560 K CA 1.424 57.745 56.287 0.056 0.000 0.932 560 K CB -0.142 32.463 32.500 0.175 0.000 0.716 560 K HN 0.471 nan 8.250 nan 0.000 0.439 561 K N 1.246 121.664 120.400 0.031 0.000 2.249 561 K HA 0.034 4.354 4.320 -0.001 0.000 0.280 561 K C 0.773 177.346 176.600 -0.045 0.000 1.033 561 K CA 0.238 56.511 56.287 -0.023 0.000 0.946 561 K CB 1.204 33.690 32.500 -0.024 0.000 1.005 561 K HN 0.183 nan 8.250 nan 0.000 0.469 562 Q N 1.549 121.325 119.800 -0.040 0.000 2.119 562 Q HA -0.128 4.211 4.340 -0.001 0.000 0.201 562 Q C -0.405 175.568 176.000 -0.045 0.000 0.972 562 Q CA 1.451 57.237 55.803 -0.028 0.000 0.847 562 Q CB 0.395 29.122 28.738 -0.019 0.000 0.903 562 Q HN 0.502 nan 8.270 nan 0.000 0.433 563 E N 0.881 121.043 120.200 -0.065 0.000 2.063 563 E HA 0.252 4.602 4.350 -0.001 0.000 0.265 563 E C -1.198 175.320 176.600 -0.137 0.000 0.919 563 E CA -0.277 56.075 56.400 -0.079 0.000 0.756 563 E CB 1.059 30.727 29.700 -0.054 0.000 1.120 563 E HN 0.226 nan 8.360 nan 0.000 0.414 564 L N 3.230 124.305 121.223 -0.246 0.000 2.371 564 L HA 0.117 4.457 4.340 -0.001 0.000 0.272 564 L C 0.946 177.671 176.870 -0.241 0.000 1.124 564 L CA -0.397 54.199 54.840 -0.408 0.000 0.816 564 L CB 0.544 41.944 42.059 -1.099 0.000 1.129 564 L HN 0.424 nan 8.230 nan 0.000 0.448 565 Q N 1.334 121.018 119.800 -0.194 0.000 2.846 565 Q HA 0.433 4.772 4.340 -0.001 0.000 0.185 565 Q C -0.400 175.484 176.000 -0.193 0.000 1.105 565 Q CA -0.401 55.286 55.803 -0.194 0.000 0.724 565 Q CB 0.383 29.067 28.738 -0.090 0.000 4.033 565 Q HN 0.443 nan 8.270 nan 0.000 0.373 566 H N -0.898 118.217 119.070 0.075 0.000 2.567 566 H HA 0.369 4.925 4.556 -0.001 0.000 0.345 566 H C -0.263 175.068 175.328 0.005 0.000 1.169 566 H CA -0.557 55.536 56.048 0.075 0.000 1.227 566 H CB 0.482 30.296 29.762 0.086 0.000 1.607 566 H HN 0.250 nan 8.280 nan 0.000 0.534 567 F N 1.794 121.926 119.950 0.304 0.000 2.435 567 F HA 0.115 4.642 4.527 -0.001 0.000 0.316 567 F C -1.253 174.632 175.800 0.142 0.000 1.220 567 F CA -1.338 56.781 58.000 0.197 0.000 1.241 567 F CB -0.148 38.922 39.000 0.116 0.000 1.234 567 F HN 0.338 nan 8.300 nan 0.000 0.569 568 P HA -0.047 nan 4.420 nan 0.000 0.266 568 P C 0.264 177.637 177.300 0.123 0.000 1.193 568 P CA 0.195 63.404 63.100 0.182 0.000 0.770 568 P CB 0.589 32.376 31.700 0.146 0.000 0.836 569 S N 0.899 116.643 115.700 0.074 0.000 2.469 569 S HA -0.162 4.308 4.470 -0.001 0.000 0.238 569 S C 1.719 176.319 174.600 0.000 0.000 0.998 569 S CA 1.272 59.486 58.200 0.024 0.000 0.957 569 S CB -1.219 61.986 63.200 0.008 0.000 0.764 569 S HN 0.591 nan 8.310 nan 0.000 0.514 570 S N 1.110 116.816 115.700 0.010 0.000 2.453 570 S HA 0.117 4.587 4.470 -0.001 0.000 0.231 570 S C 0.625 175.203 174.600 -0.036 0.000 1.005 570 S CA -0.163 58.030 58.200 -0.011 0.000 0.949 570 S CB -0.810 62.389 63.200 -0.001 0.000 0.774 570 S HN 0.427 nan 8.310 nan 0.000 0.510 571 L N 1.756 122.958 121.223 -0.034 0.000 2.499 571 L HA 0.418 4.758 4.340 -0.001 0.000 0.273 571 L C 0.969 177.752 176.870 -0.146 0.000 1.195 571 L CA 0.432 55.221 54.840 -0.084 0.000 0.882 571 L CB 0.550 42.554 42.059 -0.093 0.000 1.133 571 L HN 0.212 nan 8.230 nan 0.000 0.483 572 A N 4.576 127.279 122.820 -0.195 0.000 2.070 572 A HA 0.354 4.674 4.320 -0.001 0.000 0.202 572 A C 0.090 177.231 177.584 -0.739 0.000 1.277 572 A CA 0.181 51.945 52.037 -0.455 0.000 0.872 572 A CB 0.112 18.835 19.000 -0.461 0.000 0.933 572 A HN 0.528 nan 8.150 nan 0.000 0.475 573 F N -0.671 119.201 119.950 -0.131 0.000 2.539 573 F HA 0.603 5.129 4.527 -0.001 0.000 0.318 573 F C -0.763 174.919 175.800 -0.198 0.000 1.135 573 F CA -0.901 57.017 58.000 -0.138 0.000 0.915 573 F CB 2.198 41.131 39.000 -0.112 0.000 1.176 573 F HN 0.001 nan 8.300 nan 0.000 0.440 574 L N 4.406 125.605 121.223 -0.039 0.000 2.342 574 L HA 0.530 4.870 4.340 -0.001 0.000 0.276 574 L C -0.943 175.907 176.870 -0.034 0.000 0.997 574 L CA -0.342 54.416 54.840 -0.137 0.000 0.838 574 L CB 0.957 42.858 42.059 -0.263 0.000 1.224 574 L HN 0.525 nan 8.230 nan 0.000 0.416 575 N N 5.396 124.084 118.700 -0.020 0.000 2.439 575 N HA 0.318 5.057 4.740 -0.001 0.000 0.249 575 N C -0.252 175.298 175.510 0.067 0.000 1.003 575 N CA -0.119 52.941 53.050 0.017 0.000 0.942 575 N CB 0.850 39.330 38.487 -0.011 0.000 1.115 575 N HN 0.785 nan 8.380 nan 0.000 0.505 576 L N 1.986 123.272 121.223 0.105 0.000 3.014 576 L HA 0.149 4.489 4.340 -0.001 0.000 0.263 576 L C 0.762 177.756 176.870 0.207 0.000 1.207 576 L CA -0.268 54.687 54.840 0.192 0.000 1.017 576 L CB -0.031 42.211 42.059 0.305 0.000 1.360 576 L HN 0.472 nan 8.230 nan 0.000 0.560 577 T N -2.120 112.509 114.554 0.124 0.000 2.903 577 T HA 0.054 4.404 4.350 -0.001 0.000 0.314 577 T C 0.644 175.386 174.700 0.070 0.000 1.078 577 T CA -0.098 62.068 62.100 0.109 0.000 1.114 577 T CB 0.895 69.797 68.868 0.055 0.000 0.987 577 T HN 0.400 nan 8.240 nan 0.000 0.548 578 Q N 0.023 119.868 119.800 0.075 0.000 2.475 578 Q HA -0.196 4.143 4.340 -0.001 0.000 0.280 578 Q C -0.454 175.506 176.000 -0.066 0.000 1.234 578 Q CA 0.355 56.163 55.803 0.008 0.000 0.873 578 Q CB -1.596 27.121 28.738 -0.035 0.000 1.256 578 Q HN 0.730 nan 8.270 nan 0.000 0.475 579 N N 0.920 119.554 118.700 -0.110 0.000 2.456 579 N HA 0.125 4.864 4.740 -0.001 0.000 0.296 579 N C -0.463 174.832 175.510 -0.358 0.000 1.102 579 N CA -0.438 52.386 53.050 -0.377 0.000 0.924 579 N CB 0.858 38.874 38.487 -0.784 0.000 1.186 579 N HN 0.085 nan 8.380 nan 0.000 0.492 580 D N 2.373 122.615 120.400 -0.264 0.000 2.688 580 D HA 0.088 4.728 4.640 -0.001 0.000 0.228 580 D C -0.032 176.212 176.300 -0.093 0.000 1.116 580 D CA 0.168 54.114 54.000 -0.090 0.000 1.023 580 D CB -0.265 40.536 40.800 0.001 0.000 1.100 580 D HN 0.286 nan 8.370 nan 0.000 0.487 581 F N 1.112 121.110 119.950 0.079 0.000 2.563 581 F HA 0.106 4.632 4.527 -0.001 0.000 0.363 581 F C 1.285 177.133 175.800 0.081 0.000 1.123 581 F CA -0.404 57.654 58.000 0.097 0.000 1.307 581 F CB 0.609 39.682 39.000 0.122 0.000 1.115 581 F HN 0.118 nan 8.300 nan 0.000 0.592 582 A N 2.881 125.853 122.820 0.253 0.000 2.412 582 A HA 0.407 4.726 4.320 -0.001 0.000 0.334 582 A C -0.658 177.093 177.584 0.278 0.000 1.419 582 A CA -0.583 51.580 52.037 0.209 0.000 0.930 582 A CB -0.211 18.875 19.000 0.143 0.000 1.149 582 A HN 0.923 nan 8.150 nan 0.000 0.515 583 c N 3.355 122.091 118.600 0.227 0.000 3.057 583 c HA 0.426 4.995 4.570 -0.001 0.000 0.563 583 c C 1.295 175.486 174.090 0.167 0.000 1.129 583 c CA 0.052 56.495 56.329 0.189 0.000 1.284 583 c CB -2.347 40.242 42.510 0.131 0.000 1.532 583 c HN 0.827 nan 8.230 nan 0.000 0.631 584 T N -3.197 111.484 114.554 0.213 0.000 2.930 584 T HA 0.231 4.581 4.350 -0.001 0.000 0.290 584 T C 1.062 175.828 174.700 0.110 0.000 1.052 584 T CA -0.552 61.636 62.100 0.146 0.000 1.017 584 T CB 1.104 70.056 68.868 0.140 0.000 1.137 584 T HN 0.379 nan 8.240 nan 0.000 0.511 585 c N 0.911 119.544 118.600 0.054 0.000 2.411 585 c HA -0.071 4.499 4.570 -0.001 0.000 0.279 585 c C 2.264 176.343 174.090 -0.017 0.000 1.288 585 c CA 1.380 57.727 56.329 0.029 0.000 1.764 585 c CB -1.741 40.779 42.510 0.016 0.000 1.974 585 c HN 1.035 nan 8.230 nan 0.000 0.498 586 E N -0.529 119.611 120.200 -0.099 0.000 2.331 586 E HA -0.135 4.215 4.350 -0.001 0.000 0.199 586 E C 1.258 177.598 176.600 -0.433 0.000 1.008 586 E CA 1.122 57.349 56.400 -0.289 0.000 0.843 586 E CB -0.181 29.268 29.700 -0.419 0.000 0.761 586 E HN 0.777 nan 8.360 nan 0.000 0.507 587 H N -0.954 118.184 119.070 0.113 0.000 2.510 587 H HA 0.158 4.713 4.556 -0.001 0.000 0.266 587 H C 0.980 176.424 175.328 0.194 0.000 1.146 587 H CA -0.093 56.059 56.048 0.174 0.000 0.993 587 H CB 0.345 30.239 29.762 0.220 0.000 1.727 587 H HN 0.211 nan 8.280 nan 0.000 0.590 588 Q N 0.770 120.681 119.800 0.184 0.000 2.061 588 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 588 Q C 1.530 177.625 176.000 0.158 0.000 0.984 588 Q CA 1.803 57.692 55.803 0.143 0.000 0.846 588 Q CB 0.395 29.183 28.738 0.084 0.000 0.902 588 Q HN 0.176 nan 8.270 nan 0.000 0.421 589 S N -0.064 115.737 115.700 0.169 0.000 2.355 589 S HA -0.126 4.344 4.470 -0.001 0.000 0.222 589 S C 1.390 176.138 174.600 0.245 0.000 1.031 589 S CA 1.087 59.389 58.200 0.170 0.000 0.993 589 S CB -0.428 62.854 63.200 0.137 0.000 0.859 589 S HN 0.491 nan 8.310 nan 0.000 0.453 590 F N 2.399 122.449 119.950 0.166 0.000 2.102 590 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 590 F C 1.754 177.720 175.800 0.276 0.000 1.105 590 F CA 1.324 59.449 58.000 0.209 0.000 1.239 590 F CB -0.454 38.664 39.000 0.197 0.000 0.991 590 F HN 0.103 nan 8.300 nan 0.000 0.474 591 L N -0.192 121.134 121.223 0.171 0.000 2.141 591 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 591 L C 2.470 179.315 176.870 -0.040 0.000 1.094 591 L CA 1.351 56.191 54.840 0.001 0.000 0.763 591 L CB -0.837 41.278 42.059 0.094 0.000 0.908 591 L HN 0.220 nan 8.230 nan 0.000 0.437 592 Q N -0.121 119.703 119.800 0.040 0.000 2.084 592 Q HA -0.264 4.075 4.340 -0.001 0.000 0.202 592 Q C 1.994 178.006 176.000 0.021 0.000 0.978 592 Q CA 1.956 57.775 55.803 0.027 0.000 0.844 592 Q CB -0.519 28.256 28.738 0.063 0.000 0.898 592 Q HN 0.506 nan 8.270 nan 0.000 0.426 593 W N 0.030 121.253 121.300 -0.130 0.000 2.358 593 W HA -0.159 4.500 4.660 -0.001 0.000 0.303 593 W C 1.423 177.821 176.519 -0.201 0.000 1.208 593 W CA 1.263 58.520 57.345 -0.148 0.000 1.274 593 W CB -0.113 29.262 29.460 -0.142 0.000 1.138 593 W HN 0.155 nan 8.180 nan 0.000 0.515 594 I N 1.231 121.660 120.570 -0.234 0.000 2.163 594 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 594 I C 2.195 178.094 176.117 -0.363 0.000 1.085 594 I CA 1.841 62.899 61.300 -0.403 0.000 1.347 594 I CB -1.543 36.224 38.000 -0.389 0.000 1.044 594 I HN 0.095 nan 8.210 nan 0.000 0.408 595 K N 0.578 120.825 120.400 -0.255 0.000 2.074 595 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 595 K C 1.542 178.016 176.600 -0.209 0.000 1.048 595 K CA 1.661 57.830 56.287 -0.197 0.000 0.926 595 K CB -0.189 32.234 32.500 -0.129 0.000 0.713 595 K HN 0.306 nan 8.250 nan 0.000 0.444 596 D N 0.611 120.866 120.400 -0.243 0.000 2.350 596 D HA -0.102 4.538 4.640 -0.001 0.000 0.216 596 D C 1.342 177.465 176.300 -0.296 0.000 0.968 596 D CA 0.828 54.689 54.000 -0.231 0.000 0.894 596 D CB 0.090 40.773 40.800 -0.194 0.000 0.909 596 D HN 0.153 nan 8.370 nan 0.000 0.520 597 Q N -0.016 119.535 119.800 -0.415 0.000 2.320 597 Q HA 0.083 4.423 4.340 -0.001 0.000 0.201 597 Q C 1.690 177.552 176.000 -0.229 0.000 0.910 597 Q CA -0.113 55.472 55.803 -0.363 0.000 0.946 597 Q CB 0.174 28.607 28.738 -0.508 0.000 1.062 597 Q HN 0.343 nan 8.270 nan 0.000 0.503 598 R N 1.182 121.566 120.500 -0.195 0.000 2.134 598 R HA -0.217 4.122 4.340 -0.001 0.000 0.248 598 R C 1.560 177.786 176.300 -0.123 0.000 1.143 598 R CA 1.757 57.771 56.100 -0.144 0.000 0.957 598 R CB 0.207 30.435 30.300 -0.120 0.000 0.867 598 R HN 0.168 nan 8.270 nan 0.000 0.441 599 Q N 0.020 119.744 119.800 -0.127 0.000 2.364 599 Q HA -0.093 4.246 4.340 -0.001 0.000 0.207 599 Q C 2.072 177.979 176.000 -0.154 0.000 0.970 599 Q CA 0.929 56.657 55.803 -0.126 0.000 0.888 599 Q CB 0.062 28.727 28.738 -0.122 0.000 0.951 599 Q HN 0.484 nan 8.270 nan 0.000 0.469 600 L N -0.165 120.965 121.223 -0.155 0.000 2.307 600 L HA 0.089 4.428 4.340 -0.001 0.000 0.211 600 L C 0.862 177.663 176.870 -0.115 0.000 1.099 600 L CA 0.016 54.752 54.840 -0.172 0.000 0.816 600 L CB 0.063 42.025 42.059 -0.161 0.000 0.952 600 L HN 0.088 nan 8.230 nan 0.000 0.455 601 L N 0.783 121.952 121.223 -0.090 0.000 2.439 601 L HA 0.183 4.522 4.340 -0.001 0.000 0.269 601 L C -0.105 176.771 176.870 0.010 0.000 1.179 601 L CA -0.350 54.463 54.840 -0.044 0.000 0.828 601 L CB 0.925 42.944 42.059 -0.067 0.000 1.106 601 L HN -0.130 nan 8.230 nan 0.000 0.467 602 V N -1.301 118.637 119.914 0.041 0.000 2.628 602 V HA 0.402 4.521 4.120 -0.001 0.000 0.306 602 V C -0.086 176.027 176.094 0.031 0.000 1.045 602 V CA -0.871 61.466 62.300 0.060 0.000 0.905 602 V CB 1.422 33.293 31.823 0.081 0.000 0.997 602 V HN 0.888 nan 8.190 nan 0.000 0.436 603 E N 1.449 121.663 120.200 0.024 0.000 2.197 603 E HA -0.206 4.143 4.350 -0.001 0.000 0.184 603 E C 1.009 177.617 176.600 0.014 0.000 1.439 603 E CA 0.635 57.045 56.400 0.015 0.000 0.688 603 E CB -0.847 28.862 29.700 0.015 0.000 1.090 603 E HN 1.332 nan 8.360 nan 0.000 0.341 604 V N -0.691 119.223 119.914 0.000 0.000 2.688 604 V HA -0.302 3.817 4.120 -0.001 0.000 0.256 604 V C 2.258 178.346 176.094 -0.009 0.000 1.084 604 V CA 2.096 64.387 62.300 -0.014 0.000 1.103 604 V CB -0.370 31.429 31.823 -0.039 0.000 0.688 604 V HN 0.568 nan 8.190 nan 0.000 0.480 605 E N 2.005 122.204 120.200 -0.001 0.000 2.333 605 E HA -0.249 4.101 4.350 -0.001 0.000 0.198 605 E C 1.875 178.487 176.600 0.020 0.000 1.007 605 E CA 1.366 57.768 56.400 0.005 0.000 0.845 605 E CB -0.377 29.326 29.700 0.005 0.000 0.766 605 E HN 0.698 nan 8.360 nan 0.000 0.507 606 R N -0.066 120.452 120.500 0.031 0.000 2.427 606 R HA 0.339 4.678 4.340 -0.001 0.000 0.262 606 R C 0.328 176.683 176.300 0.092 0.000 0.943 606 R CA -0.127 56.003 56.100 0.050 0.000 1.081 606 R CB 0.248 30.571 30.300 0.039 0.000 1.166 606 R HN 0.122 nan 8.270 nan 0.000 0.534 607 M N 1.429 121.083 119.600 0.090 0.000 2.080 607 M HA 0.218 4.698 4.480 -0.001 0.000 0.350 607 M C -0.814 175.545 176.300 0.098 0.000 1.143 607 M CA 0.286 55.681 55.300 0.158 0.000 1.064 607 M CB 1.280 33.901 32.600 0.036 0.000 1.429 607 M HN -0.069 nan 8.290 nan 0.000 0.418 608 E N 1.185 121.519 120.200 0.224 0.000 2.288 608 E HA 0.409 4.759 4.350 -0.001 0.000 0.268 608 E C -1.033 175.722 176.600 0.259 0.000 0.885 608 E CA -0.927 55.569 56.400 0.161 0.000 0.767 608 E CB 2.249 32.018 29.700 0.114 0.000 1.220 608 E HN 0.575 nan 8.360 nan 0.000 0.427 609 c N 1.865 120.567 118.600 0.171 0.000 2.642 609 c HA 0.238 4.808 4.570 -0.001 0.000 0.420 609 c C 1.542 175.729 174.090 0.162 0.000 1.349 609 c CA 0.005 56.450 56.329 0.194 0.000 1.821 609 c CB -0.376 42.211 42.510 0.128 0.000 2.637 609 c HN 0.933 nan 8.230 nan 0.000 0.605 610 A N 2.616 125.535 122.820 0.164 0.000 2.014 610 A HA 0.301 4.620 4.320 -0.001 0.000 0.210 610 A C 0.973 178.617 177.584 0.100 0.000 1.188 610 A CA 1.006 53.110 52.037 0.112 0.000 0.731 610 A CB -0.082 18.973 19.000 0.092 0.000 0.858 610 A HN 0.906 nan 8.150 nan 0.000 0.464 611 T N -3.012 111.613 114.554 0.117 0.000 2.896 611 T HA 0.640 4.989 4.350 -0.001 0.000 0.297 611 T C -3.358 171.413 174.700 0.119 0.000 1.108 611 T CA -2.095 60.069 62.100 0.107 0.000 1.004 611 T CB 2.511 71.444 68.868 0.107 0.000 1.159 611 T HN -0.017 nan 8.240 nan 0.000 0.499 612 P HA 0.250 nan 4.420 nan 0.000 0.277 612 P C 1.053 178.393 177.300 0.066 0.000 1.271 612 P CA -0.370 62.777 63.100 0.079 0.000 0.795 612 P CB 0.803 32.546 31.700 0.071 0.000 1.101 613 S N -0.006 115.727 115.700 0.055 0.000 2.374 613 S HA -0.192 4.277 4.470 -0.001 0.000 0.227 613 S C 1.423 176.049 174.600 0.044 0.000 1.037 613 S CA 2.035 60.263 58.200 0.047 0.000 1.024 613 S CB -1.249 61.975 63.200 0.039 0.000 0.861 613 S HN 0.661 nan 8.310 nan 0.000 0.456 614 D N -0.484 119.941 120.400 0.042 0.000 2.371 614 D HA -0.070 4.569 4.640 -0.001 0.000 0.221 614 D C 1.276 177.600 176.300 0.040 0.000 0.986 614 D CA 0.692 54.714 54.000 0.038 0.000 0.899 614 D CB -0.093 40.727 40.800 0.034 0.000 0.902 614 D HN 0.434 nan 8.370 nan 0.000 0.530 615 K N -0.310 120.120 120.400 0.050 0.000 2.438 615 K HA 0.052 4.372 4.320 -0.001 0.000 0.206 615 K C 0.605 177.240 176.600 0.059 0.000 1.081 615 K CA -0.338 55.981 56.287 0.053 0.000 1.053 615 K CB 0.954 33.490 32.500 0.061 0.000 0.908 615 K HN 0.047 nan 8.250 nan 0.000 0.556 616 Q N 0.647 120.483 119.800 0.061 0.000 2.263 616 Q HA -0.025 4.315 4.340 -0.001 0.000 0.289 616 Q C 0.586 176.621 176.000 0.057 0.000 1.061 616 Q CA 1.454 57.296 55.803 0.065 0.000 0.927 616 Q CB 0.250 29.023 28.738 0.058 0.000 1.154 616 Q HN 0.506 nan 8.270 nan 0.000 0.378 617 G N 3.376 112.215 108.800 0.065 0.000 2.213 617 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.236 617 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.236 617 G C 0.130 175.058 174.900 0.047 0.000 0.991 617 G CA 0.126 45.259 45.100 0.055 0.000 0.629 617 G HN 0.594 nan 8.290 nan 0.000 0.517 618 M N 1.874 121.501 119.600 0.046 0.000 2.217 618 M HA 0.348 4.827 4.480 -0.001 0.000 0.354 618 M C -2.167 174.147 176.300 0.024 0.000 1.225 618 M CA -1.563 53.755 55.300 0.031 0.000 1.137 618 M CB 0.762 33.378 32.600 0.027 0.000 1.576 618 M HN -0.105 nan 8.290 nan 0.000 0.461 619 P HA -0.015 nan 4.420 nan 0.000 0.267 619 P C 0.566 177.835 177.300 -0.051 0.000 1.209 619 P CA -0.106 62.984 63.100 -0.017 0.000 0.763 619 P CB 0.450 32.138 31.700 -0.019 0.000 0.816 620 V N 4.522 124.370 119.914 -0.110 0.000 2.392 620 V HA -0.237 3.882 4.120 -0.001 0.000 0.249 620 V C 2.096 178.100 176.094 -0.149 0.000 1.059 620 V CA 1.826 64.017 62.300 -0.180 0.000 1.051 620 V CB -0.987 30.567 31.823 -0.448 0.000 0.658 620 V HN 0.578 nan 8.190 nan 0.000 0.455 621 L N 0.753 121.892 121.223 -0.139 0.000 2.465 621 L HA -0.030 4.310 4.340 -0.001 0.000 0.224 621 L C 2.188 179.015 176.870 -0.072 0.000 1.145 621 L CA 1.353 56.125 54.840 -0.112 0.000 0.834 621 L CB -0.496 41.498 42.059 -0.108 0.000 0.944 621 L HN 0.549 nan 8.230 nan 0.000 0.451 622 S N -0.778 114.889 115.700 -0.055 0.000 2.605 622 S HA 0.241 4.710 4.470 -0.001 0.000 0.217 622 S C 0.441 175.026 174.600 -0.025 0.000 0.958 622 S CA -0.416 57.764 58.200 -0.034 0.000 0.919 622 S CB -0.156 63.030 63.200 -0.024 0.000 0.780 622 S HN 0.204 nan 8.310 nan 0.000 0.507 623 L N 1.945 123.151 121.223 -0.029 0.000 2.329 623 L HA 0.551 4.891 4.340 -0.001 0.000 0.279 623 L C -0.677 176.186 176.870 -0.012 0.000 1.014 623 L CA -0.783 54.048 54.840 -0.014 0.000 0.814 623 L CB 1.380 43.435 42.059 -0.006 0.000 1.257 623 L HN 0.101 nan 8.230 nan 0.000 0.424 624 N N 4.273 122.973 118.700 -0.001 0.000 2.558 624 N HA 0.408 5.148 4.740 -0.001 0.000 0.242 624 N C -0.476 175.044 175.510 0.017 0.000 0.979 624 N CA -0.285 52.767 53.050 0.005 0.000 0.931 624 N CB 1.718 40.207 38.487 0.003 0.000 1.122 624 N HN 0.465 nan 8.380 nan 0.000 0.508 625 I N 1.895 122.481 120.570 0.026 0.000 2.471 625 I HA 0.057 4.226 4.170 -0.001 0.000 0.286 625 I C 1.014 177.153 176.117 0.036 0.000 1.079 625 I CA 0.076 61.400 61.300 0.040 0.000 1.398 625 I CB 0.533 38.571 38.000 0.063 0.000 1.403 625 I HN 0.334 nan 8.210 nan 0.000 0.530 626 T N 2.749 117.322 114.554 0.032 0.000 2.912 626 T HA 0.552 4.902 4.350 -0.001 0.000 0.288 626 T C -0.309 174.407 174.700 0.026 0.000 1.030 626 T CA -0.706 61.410 62.100 0.026 0.000 1.020 626 T CB 1.742 70.622 68.868 0.020 0.000 1.056 626 T HN 0.539 nan 8.240 nan 0.000 0.480 627 c N 0.000 118.613 118.600 0.021 0.000 2.653 627 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 627 c CA 0.000 56.339 56.329 0.017 0.000 1.963 627 c CB 0.000 42.519 42.510 0.014 0.000 2.134 627 c HN 0.000 nan 8.230 nan 0.000 0.568