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 2fkj_1_B DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGE MKVLVSKEKN KDGKYDLIAT VDKLELKGTS DKNNGSGVLE DATA SEQUENCE GVKADKSKVK LTISDDLGQT TLEVFKEDGK TLVSKKVTSK DKSSTEEKFN DATA SEQUENCE EKGELSEKKI TRADKSSTEE KFNEKGELSE KKITRADKSS TEEKFNEKGE DATA SEQUENCE LSEKKITRAD KSSTEEKFNE KGELSEKKIT RADKSSTEEK FNEKGELSEK DATA SEQUENCE KITRADKSST EEKFNEKGEV SEKIITRADG TRLEYTGIKS DGSGKAKEVL DATA SEQUENCE KGYVLEGTLT AEKTTLVVKE GTVTLSKNIS KSGEVSVELN DTDSSAATKK DATA SEQUENCE TAAWNSGTST LTITVNSKKT KDLVFTKENT ITVQQYDSNG TKLEGSAVEI DATA SEQUENCE TKLDEIKNAL K 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.530 175.510 0.033 0.000 1.280 28 N CA 0.000 53.064 53.050 0.024 0.000 0.885 28 N CB 0.000 38.499 38.487 0.020 0.000 1.341 29 S N -0.612 115.106 115.700 0.029 0.000 2.537 29 S HA 0.713 5.186 4.470 0.004 0.000 0.270 29 S C -1.270 173.343 174.600 0.021 0.000 1.142 29 S CA -0.503 57.717 58.200 0.033 0.000 0.870 29 S CB 1.956 65.176 63.200 0.032 0.000 1.112 29 S HN 0.318 nan 8.310 nan 0.000 0.466 30 V N 1.381 121.304 119.914 0.015 0.000 2.966 30 V HA 0.758 4.881 4.120 0.004 0.000 0.317 30 V C 0.119 176.212 176.094 -0.001 0.000 1.070 30 V CA -0.417 61.885 62.300 0.003 0.000 1.008 30 V CB 2.125 33.945 31.823 -0.005 0.000 1.070 30 V HN 1.092 nan 8.190 nan 0.000 0.457 31 S N 2.010 117.708 115.700 -0.003 0.000 2.541 31 S HA 0.682 5.155 4.470 0.004 0.000 0.283 31 S C -0.878 173.715 174.600 -0.011 0.000 1.196 31 S CA -0.486 57.712 58.200 -0.004 0.000 1.062 31 S CB 1.437 64.636 63.200 -0.001 0.000 1.009 31 S HN 0.573 nan 8.310 nan 0.000 0.502 32 V N 4.480 124.387 119.914 -0.012 0.000 2.407 32 V HA 0.336 4.459 4.120 0.004 0.000 0.291 32 V C -0.896 175.192 176.094 -0.009 0.000 1.018 32 V CA -1.167 61.123 62.300 -0.015 0.000 0.842 32 V CB 1.603 33.412 31.823 -0.023 0.000 0.996 32 V HN 0.885 nan 8.190 nan 0.000 0.426 33 D N 5.168 125.563 120.400 -0.008 0.000 2.255 33 D HA 0.631 5.274 4.640 0.004 0.000 0.249 33 D C -0.422 175.875 176.300 -0.004 0.000 1.078 33 D CA -0.332 53.666 54.000 -0.004 0.000 0.896 33 D CB 1.680 42.478 40.800 -0.003 0.000 1.194 33 D HN 0.343 nan 8.370 nan 0.000 0.429 34 L N 0.591 121.813 121.223 -0.002 0.000 2.333 34 L HA 0.486 4.829 4.340 0.004 0.000 0.263 34 L C -2.339 174.531 176.870 -0.000 0.000 1.014 34 L CA -2.550 52.289 54.840 -0.002 0.000 0.820 34 L CB 2.248 44.306 42.059 -0.000 0.000 1.352 34 L HN 0.205 nan 8.230 nan 0.000 0.421 35 P HA 0.001 nan 4.420 nan 0.000 0.263 35 P C 0.612 177.913 177.300 0.002 0.000 1.175 35 P CA 0.816 63.917 63.100 0.001 0.000 0.761 35 P CB 0.553 32.254 31.700 0.001 0.000 0.794 36 G N 1.977 110.778 108.800 0.002 0.000 2.131 36 G HA2 -0.240 3.722 3.960 0.004 0.000 0.223 36 G HA3 -0.240 3.722 3.960 0.004 0.000 0.223 36 G C -0.018 174.884 174.900 0.002 0.000 0.990 36 G CA 0.037 45.138 45.100 0.002 0.000 0.671 36 G HN 0.534 nan 8.290 nan 0.000 0.521 37 E N -1.124 119.077 120.200 0.002 0.000 2.332 37 E HA -0.154 4.199 4.350 0.004 0.000 0.162 37 E C 0.824 177.426 176.600 0.003 0.000 1.637 37 E CA 1.780 58.181 56.400 0.002 0.000 0.654 37 E CB -1.095 28.606 29.700 0.002 0.000 1.072 37 E HN 1.142 nan 8.360 nan 0.000 0.336 38 M N -1.436 118.166 119.600 0.003 0.000 2.575 38 M HA 0.612 5.094 4.480 0.004 0.000 0.284 38 M C -0.662 175.639 176.300 0.002 0.000 1.253 38 M CA -1.144 54.158 55.300 0.003 0.000 0.861 38 M CB 2.601 35.204 32.600 0.005 0.000 1.733 38 M HN -0.118 nan 8.290 nan 0.000 0.462 39 K N 0.872 121.274 120.400 0.003 0.000 2.259 39 K HA 0.772 5.094 4.320 0.004 0.000 0.249 39 K C -1.519 175.083 176.600 0.003 0.000 0.942 39 K CA -0.972 55.316 56.287 0.002 0.000 0.816 39 K CB 3.192 35.693 32.500 0.002 0.000 1.155 39 K HN 0.515 nan 8.250 nan 0.000 0.428 40 V N 3.768 123.683 119.914 0.001 0.000 2.555 40 V HA 0.432 4.555 4.120 0.004 0.000 0.302 40 V C -1.489 174.606 176.094 0.002 0.000 1.038 40 V CA -0.978 61.324 62.300 0.003 0.000 0.887 40 V CB 1.395 33.219 31.823 0.002 0.000 0.991 40 V HN 0.531 nan 8.190 nan 0.000 0.434 41 L N 6.989 128.217 121.223 0.008 0.000 2.272 41 L HA 0.589 4.931 4.340 0.004 0.000 0.289 41 L C -0.174 176.707 176.870 0.018 0.000 1.032 41 L CA -0.123 54.724 54.840 0.011 0.000 0.810 41 L CB 1.787 43.855 42.059 0.015 0.000 1.205 41 L HN 0.632 nan 8.230 nan 0.000 0.422 42 V N 0.522 120.443 119.914 0.012 0.000 2.472 42 V HA 0.690 4.812 4.120 0.004 0.000 0.290 42 V C 0.410 176.547 176.094 0.071 0.000 1.037 42 V CA -0.925 61.390 62.300 0.026 0.000 0.908 42 V CB 1.326 33.118 31.823 -0.050 0.000 0.985 42 V HN 0.828 nan 8.190 nan 0.000 0.454 43 S N 3.184 118.971 115.700 0.144 0.000 2.558 43 S HA 0.179 4.652 4.470 0.004 0.000 0.288 43 S C 0.729 175.459 174.600 0.217 0.000 1.318 43 S CA -0.139 58.159 58.200 0.163 0.000 1.056 43 S CB 0.552 63.851 63.200 0.165 0.000 0.853 43 S HN 0.844 nan 8.310 nan 0.000 0.505 44 K N 1.206 121.690 120.400 0.140 0.000 1.973 44 K HA -0.015 4.307 4.320 0.004 0.000 0.210 44 K C 0.519 177.250 176.600 0.219 0.000 1.045 44 K CA 1.061 57.434 56.287 0.143 0.000 0.937 44 K CB -0.066 32.480 32.500 0.077 0.000 0.721 44 K HN 0.652 nan 8.250 nan 0.000 0.438 45 E N 1.642 121.910 120.200 0.114 0.000 2.283 45 E HA 0.150 4.503 4.350 0.004 0.000 0.271 45 E C -0.614 175.907 176.600 -0.133 0.000 1.031 45 E CA -0.206 56.212 56.400 0.031 0.000 0.868 45 E CB 1.266 30.965 29.700 -0.002 0.000 1.094 45 E HN 0.064 nan 8.360 nan 0.000 0.401 46 K N 1.730 121.924 120.400 -0.343 0.000 2.414 46 K HA -0.004 4.318 4.320 0.004 0.000 0.272 46 K C 0.610 177.052 176.600 -0.263 0.000 0.993 46 K CA -0.070 55.888 56.287 -0.550 0.000 0.964 46 K CB 0.284 32.491 32.500 -0.489 0.000 0.925 46 K HN 0.487 nan 8.250 nan 0.000 0.487 47 N N 0.731 119.299 118.700 -0.220 0.000 2.566 47 N HA 0.043 4.786 4.740 0.004 0.000 0.299 47 N C 0.616 176.073 175.510 -0.089 0.000 1.277 47 N CA -0.323 52.659 53.050 -0.114 0.000 0.965 47 N CB 0.374 38.817 38.487 -0.075 0.000 1.142 47 N HN 0.428 nan 8.380 nan 0.000 0.596 48 K N -1.135 119.231 120.400 -0.058 0.000 2.113 48 K HA -0.157 4.166 4.320 0.004 0.000 0.208 48 K C 0.201 176.774 176.600 -0.045 0.000 1.047 48 K CA 1.866 58.127 56.287 -0.045 0.000 0.928 48 K CB -0.204 32.277 32.500 -0.031 0.000 0.716 48 K HN 0.499 nan 8.250 nan 0.000 0.446 49 D N -1.061 119.312 120.400 -0.046 0.000 2.347 49 D HA 0.041 4.684 4.640 0.004 0.000 0.215 49 D C 0.711 176.982 176.300 -0.049 0.000 0.976 49 D CA 1.096 55.073 54.000 -0.039 0.000 0.884 49 D CB 0.435 41.218 40.800 -0.029 0.000 0.915 49 D HN 0.472 nan 8.370 nan 0.000 0.526 50 G N 0.625 109.379 108.800 -0.076 0.000 2.203 50 G HA2 -0.223 3.740 3.960 0.004 0.000 0.231 50 G HA3 -0.223 3.740 3.960 0.004 0.000 0.231 50 G C 0.054 174.888 174.900 -0.111 0.000 1.058 50 G CA -0.208 44.835 45.100 -0.095 0.000 0.781 50 G HN 0.127 nan 8.290 nan 0.000 0.496 51 K N -0.844 119.476 120.400 -0.134 0.000 2.435 51 K HA 0.494 4.817 4.320 0.004 0.000 0.251 51 K C -0.923 175.590 176.600 -0.145 0.000 0.954 51 K CA -0.932 55.303 56.287 -0.087 0.000 0.820 51 K CB 1.669 34.157 32.500 -0.021 0.000 1.292 51 K HN 0.114 nan 8.250 nan 0.000 0.436 52 Y N 1.197 121.498 120.300 0.001 0.000 2.350 52 Y HA 0.081 4.634 4.550 0.004 0.000 0.340 52 Y C 0.709 176.610 175.900 0.002 0.000 1.006 52 Y CA -0.043 58.058 58.100 0.002 0.000 1.166 52 Y CB 0.815 39.276 38.460 0.002 0.000 1.168 52 Y HN 0.348 nan 8.280 nan 0.000 0.502 53 D N 4.314 124.793 120.400 0.133 0.000 2.382 53 D HA 0.285 4.928 4.640 0.004 0.000 0.245 53 D C -0.584 175.769 176.300 0.089 0.000 1.120 53 D CA 0.334 54.383 54.000 0.082 0.000 0.890 53 D CB 1.124 41.954 40.800 0.050 0.000 1.201 53 D HN 0.433 nan 8.370 nan 0.000 0.433 54 L N 2.462 123.721 121.223 0.060 0.000 2.408 54 L HA 0.596 4.938 4.340 0.004 0.000 0.268 54 L C -0.346 176.544 176.870 0.033 0.000 0.986 54 L CA -0.786 54.082 54.840 0.046 0.000 0.820 54 L CB 2.431 44.514 42.059 0.040 0.000 1.303 54 L HN 0.220 nan 8.230 nan 0.000 0.411 55 I N 2.214 122.801 120.570 0.027 0.000 2.571 55 I HA 0.816 4.989 4.170 0.004 0.000 0.289 55 I C -1.163 174.965 176.117 0.018 0.000 1.115 55 I CA -0.108 61.206 61.300 0.022 0.000 1.045 55 I CB 1.701 39.713 38.000 0.021 0.000 1.238 55 I HN 0.749 nan 8.210 nan 0.000 0.424 56 A N 4.084 126.914 122.820 0.017 0.000 2.515 56 A HA 0.850 5.172 4.320 0.004 0.000 0.296 56 A C -1.014 176.579 177.584 0.014 0.000 1.094 56 A CA -0.533 51.513 52.037 0.014 0.000 0.718 56 A CB 2.021 21.029 19.000 0.014 0.000 1.307 56 A HN 0.538 nan 8.150 nan 0.000 0.408 57 T N 1.273 115.834 114.554 0.012 0.000 2.791 57 T HA 0.567 4.920 4.350 0.004 0.000 0.288 57 T C -0.975 173.731 174.700 0.011 0.000 0.999 57 T CA -0.209 61.898 62.100 0.012 0.000 0.952 57 T CB 0.832 69.706 68.868 0.010 0.000 0.938 57 T HN 0.566 nan 8.240 nan 0.000 0.444 58 V N 3.570 123.492 119.914 0.012 0.000 2.531 58 V HA 0.338 4.461 4.120 0.004 0.000 0.301 58 V C -0.282 175.818 176.094 0.010 0.000 1.034 58 V CA -0.949 61.357 62.300 0.011 0.000 0.865 58 V CB 1.776 33.606 31.823 0.012 0.000 0.995 58 V HN 0.959 nan 8.190 nan 0.000 0.424 59 D N 3.654 124.059 120.400 0.009 0.000 2.708 59 D HA -0.209 4.434 4.640 0.004 0.000 0.236 59 D C 0.862 177.167 176.300 0.009 0.000 1.146 59 D CA 1.277 55.282 54.000 0.008 0.000 0.662 59 D CB -0.645 40.160 40.800 0.009 0.000 1.059 59 D HN 0.928 nan 8.370 nan 0.000 0.428 60 K N -2.642 117.763 120.400 0.009 0.000 3.341 60 K HA -0.255 4.068 4.320 0.004 0.000 0.305 60 K C -0.117 176.489 176.600 0.010 0.000 1.270 60 K CA 0.802 57.094 56.287 0.009 0.000 0.897 60 K CB -0.636 31.869 32.500 0.008 0.000 1.264 60 K HN 0.324 nan 8.250 nan 0.000 0.468 61 L N 0.970 122.200 121.223 0.012 0.000 2.362 61 L HA 0.400 4.742 4.340 0.004 0.000 0.275 61 L C -0.354 176.524 176.870 0.014 0.000 0.998 61 L CA -0.292 54.557 54.840 0.014 0.000 0.820 61 L CB 1.766 43.835 42.059 0.016 0.000 1.270 61 L HN 0.116 nan 8.230 nan 0.000 0.415 62 E N 4.202 124.411 120.200 0.014 0.000 2.283 62 E HA 0.505 4.858 4.350 0.004 0.000 0.278 62 E C -1.449 175.161 176.600 0.017 0.000 1.027 62 E CA -0.413 55.996 56.400 0.015 0.000 0.843 62 E CB 0.790 30.497 29.700 0.013 0.000 1.062 62 E HN 0.658 nan 8.360 nan 0.000 0.401 63 L N 3.949 125.183 121.223 0.019 0.000 2.346 63 L HA 0.546 4.888 4.340 0.004 0.000 0.274 63 L C -0.119 176.763 176.870 0.021 0.000 1.007 63 L CA -1.026 53.827 54.840 0.022 0.000 0.818 63 L CB 1.728 43.802 42.059 0.025 0.000 1.284 63 L HN 0.350 nan 8.230 nan 0.000 0.424 64 K N 1.514 121.926 120.400 0.021 0.000 2.270 64 K HA 0.816 5.138 4.320 0.004 0.000 0.255 64 K C -0.448 176.165 176.600 0.023 0.000 0.936 64 K CA -0.552 55.747 56.287 0.021 0.000 0.809 64 K CB 2.678 35.188 32.500 0.017 0.000 1.131 64 K HN 0.857 nan 8.250 nan 0.000 0.427 65 G N 0.260 109.075 108.800 0.026 0.000 2.660 65 G HA2 0.517 4.480 3.960 0.004 0.000 0.290 65 G HA3 0.517 4.480 3.960 0.004 0.000 0.290 65 G C -1.019 173.902 174.900 0.036 0.000 1.432 65 G CA -0.442 44.675 45.100 0.028 0.000 0.807 65 G HN 0.503 nan 8.290 nan 0.000 0.485 66 T N -2.397 112.179 114.554 0.037 0.000 2.887 66 T HA 0.892 5.245 4.350 0.004 0.000 0.292 66 T C 0.060 174.796 174.700 0.059 0.000 1.087 66 T CA 0.234 62.364 62.100 0.051 0.000 1.009 66 T CB 1.779 70.668 68.868 0.034 0.000 1.203 66 T HN 2.192 nan 8.240 nan 0.000 0.518 67 S N -0.409 115.343 115.700 0.086 0.000 2.661 67 S HA 0.432 4.904 4.470 0.004 0.000 0.268 67 S C -0.739 173.932 174.600 0.118 0.000 1.162 67 S CA -0.622 57.627 58.200 0.080 0.000 0.817 67 S CB 0.962 64.201 63.200 0.064 0.000 1.141 67 S HN 0.568 nan 8.310 nan 0.000 0.477 68 D N 0.633 121.092 120.400 0.100 0.000 2.323 68 D HA 0.280 4.923 4.640 0.004 0.000 0.209 68 D C 0.124 176.539 176.300 0.193 0.000 0.973 68 D CA 0.848 54.923 54.000 0.126 0.000 0.874 68 D CB 0.085 40.928 40.800 0.073 0.000 0.930 68 D HN 0.386 nan 8.370 nan 0.000 0.521 69 K N -0.124 120.346 120.400 0.116 0.000 2.139 69 K HA 0.313 4.636 4.320 0.004 0.000 0.243 69 K C 0.710 177.151 176.600 -0.264 0.000 0.983 69 K CA -0.429 55.851 56.287 -0.011 0.000 0.890 69 K CB 1.332 33.811 32.500 -0.036 0.000 1.090 69 K HN -0.027 nan 8.250 nan 0.000 0.445 70 N N -0.216 118.149 118.700 -0.558 0.000 2.205 70 N HA -0.086 4.656 4.740 0.004 0.000 0.201 70 N C 0.545 175.830 175.510 -0.376 0.000 1.128 70 N CA -0.159 52.371 53.050 -0.868 0.000 0.867 70 N CB 0.149 37.882 38.487 -1.258 0.000 0.996 70 N HN 0.451 nan 8.380 nan 0.000 0.503 71 N N 0.924 119.492 118.700 -0.220 0.000 2.494 71 N HA 0.028 4.771 4.740 0.004 0.000 0.182 71 N C 1.261 176.716 175.510 -0.091 0.000 1.076 71 N CA 1.407 54.381 53.050 -0.127 0.000 0.908 71 N CB 0.010 38.445 38.487 -0.086 0.000 0.967 71 N HN 0.435 nan 8.380 nan 0.000 0.449 72 G N -0.556 108.191 108.800 -0.088 0.000 2.255 72 G HA2 -0.256 3.706 3.960 0.004 0.000 0.196 72 G HA3 -0.256 3.706 3.960 0.004 0.000 0.196 72 G C 0.148 175.031 174.900 -0.029 0.000 0.998 72 G CA 0.323 45.394 45.100 -0.048 0.000 0.656 72 G HN 0.763 nan 8.290 nan 0.000 0.490 73 S N 0.219 115.901 115.700 -0.031 0.000 2.641 73 S HA 0.660 5.133 4.470 0.004 0.000 0.251 73 S C 1.293 175.893 174.600 0.000 0.000 1.332 73 S CA 1.871 60.063 58.200 -0.013 0.000 0.968 73 S CB 1.081 64.273 63.200 -0.014 0.000 0.987 73 S HN 2.542 nan 8.310 nan 0.000 0.587 74 G N -0.927 107.878 108.800 0.009 0.000 2.416 74 G HA2 0.130 4.093 3.960 0.004 0.000 0.203 74 G HA3 0.130 4.093 3.960 0.004 0.000 0.203 74 G C -0.525 174.388 174.900 0.021 0.000 1.227 74 G CA -0.111 45.001 45.100 0.019 0.000 1.041 74 G HN 2.060 nan 8.290 nan 0.000 0.546 75 V N -0.479 119.451 119.914 0.026 0.000 2.808 75 V HA 0.835 4.958 4.120 0.004 0.000 0.308 75 V C -1.274 174.838 176.094 0.030 0.000 1.099 75 V CA -0.793 61.524 62.300 0.029 0.000 0.920 75 V CB 1.595 33.436 31.823 0.029 0.000 1.014 75 V HN 1.192 nan 8.190 nan 0.000 0.425 76 L N 4.974 126.217 121.223 0.033 0.000 2.385 76 L HA 0.723 5.066 4.340 0.004 0.000 0.273 76 L C -0.202 176.691 176.870 0.038 0.000 0.990 76 L CA -0.157 54.702 54.840 0.032 0.000 0.821 76 L CB 1.915 43.991 42.059 0.028 0.000 1.279 76 L HN 0.705 nan 8.230 nan 0.000 0.412 77 E N 0.461 120.681 120.200 0.033 0.000 2.232 77 E HA 0.881 5.234 4.350 0.004 0.000 0.265 77 E C -0.358 176.263 176.600 0.034 0.000 1.001 77 E CA -0.486 55.937 56.400 0.038 0.000 0.870 77 E CB 1.988 31.704 29.700 0.026 0.000 1.175 77 E HN 0.723 nan 8.360 nan 0.000 0.407 78 G N -0.624 108.200 108.800 0.039 0.000 2.667 78 G HA2 0.467 4.430 3.960 0.004 0.000 0.294 78 G HA3 0.467 4.430 3.960 0.004 0.000 0.294 78 G C -1.700 173.222 174.900 0.036 0.000 1.467 78 G CA -0.571 44.548 45.100 0.032 0.000 0.852 78 G HN 0.358 nan 8.290 nan 0.000 0.521 79 V N 1.292 121.223 119.914 0.028 0.000 2.495 79 V HA 0.469 4.592 4.120 0.004 0.000 0.298 79 V C 0.366 176.476 176.094 0.026 0.000 1.031 79 V CA -0.935 61.383 62.300 0.030 0.000 0.871 79 V CB 1.694 33.530 31.823 0.022 0.000 0.988 79 V HN 0.720 nan 8.190 nan 0.000 0.432 80 K N 2.100 122.518 120.400 0.029 0.000 2.168 80 K HA 0.441 4.763 4.320 0.004 0.000 0.258 80 K C 1.366 177.978 176.600 0.019 0.000 1.010 80 K CA 0.230 56.532 56.287 0.024 0.000 0.929 80 K CB 0.998 33.513 32.500 0.025 0.000 0.998 80 K HN 0.803 nan 8.250 nan 0.000 0.479 81 A N 1.804 124.634 122.820 0.016 0.000 2.076 81 A HA -0.165 4.158 4.320 0.004 0.000 0.220 81 A C 1.166 178.758 177.584 0.014 0.000 1.160 81 A CA 2.052 54.097 52.037 0.014 0.000 0.653 81 A CB -0.404 18.604 19.000 0.012 0.000 0.801 81 A HN 0.867 nan 8.150 nan 0.000 0.455 82 D N -1.818 118.592 120.400 0.017 0.000 2.395 82 D HA 0.099 4.742 4.640 0.004 0.000 0.226 82 D C 0.363 176.675 176.300 0.019 0.000 1.146 82 D CA 0.215 54.225 54.000 0.017 0.000 0.830 82 D CB -0.199 40.611 40.800 0.018 0.000 0.958 82 D HN 0.420 nan 8.370 nan 0.000 0.501 83 K N -0.842 119.570 120.400 0.020 0.000 3.547 83 K HA -0.138 4.184 4.320 0.004 0.000 0.309 83 K C -0.170 176.448 176.600 0.031 0.000 1.324 83 K CA 0.730 57.030 56.287 0.021 0.000 0.988 83 K CB -1.766 30.744 32.500 0.017 0.000 1.261 83 K HN 0.107 nan 8.250 nan 0.000 0.444 84 S N 1.448 117.170 115.700 0.036 0.000 2.562 84 S HA 0.118 4.591 4.470 0.004 0.000 0.281 84 S C 0.161 174.802 174.600 0.068 0.000 1.333 84 S CA -0.188 58.044 58.200 0.052 0.000 1.052 84 S CB 0.742 63.968 63.200 0.044 0.000 0.884 84 S HN 0.065 nan 8.310 nan 0.000 0.506 85 K N 1.997 122.464 120.400 0.111 0.000 2.183 85 K HA 0.443 4.765 4.320 0.004 0.000 0.274 85 K C -1.016 175.695 176.600 0.185 0.000 1.009 85 K CA -0.531 55.836 56.287 0.134 0.000 0.888 85 K CB 1.357 33.932 32.500 0.126 0.000 1.078 85 K HN 0.271 nan 8.250 nan 0.000 0.459 86 V N 3.368 123.361 119.914 0.131 0.000 2.459 86 V HA 0.289 4.412 4.120 0.004 0.000 0.295 86 V C -0.181 175.992 176.094 0.133 0.000 1.029 86 V CA -0.740 61.624 62.300 0.107 0.000 0.874 86 V CB 1.482 33.339 31.823 0.056 0.000 0.985 86 V HN 0.652 nan 8.190 nan 0.000 0.438 87 K N 4.587 125.076 120.400 0.149 0.000 2.559 87 K HA 0.529 4.851 4.320 0.004 0.000 0.249 87 K C -1.390 175.262 176.600 0.087 0.000 0.958 87 K CA -0.717 55.662 56.287 0.153 0.000 0.901 87 K CB 1.554 34.236 32.500 0.304 0.000 1.124 87 K HN 0.556 nan 8.250 nan 0.000 0.437 88 L N 3.274 124.533 121.223 0.060 0.000 2.312 88 L HA 0.458 4.801 4.340 0.004 0.000 0.281 88 L C -1.037 175.859 176.870 0.042 0.000 1.070 88 L CA 0.616 55.480 54.840 0.041 0.000 0.805 88 L CB 1.708 43.785 42.059 0.030 0.000 1.174 88 L HN 0.552 nan 8.230 nan 0.000 0.434 89 T N 6.600 121.176 114.554 0.036 0.000 2.890 89 T HA 0.562 4.915 4.350 0.004 0.000 0.295 89 T C -0.355 174.358 174.700 0.022 0.000 0.993 89 T CA -0.124 61.995 62.100 0.033 0.000 0.979 89 T CB 0.528 69.420 68.868 0.040 0.000 0.967 89 T HN 0.437 nan 8.240 nan 0.000 0.441 90 I N 2.940 123.520 120.570 0.018 0.000 2.359 90 I HA 0.404 4.577 4.170 0.004 0.000 0.294 90 I C 0.982 177.105 176.117 0.009 0.000 0.987 90 I CA -0.718 60.588 61.300 0.011 0.000 1.225 90 I CB 1.620 39.624 38.000 0.007 0.000 1.366 90 I HN 0.619 nan 8.210 nan 0.000 0.466 91 S N 3.191 118.895 115.700 0.007 0.000 2.614 91 S HA 0.162 4.635 4.470 0.004 0.000 0.265 91 S C 0.714 175.314 174.600 0.001 0.000 1.303 91 S CA -0.623 57.580 58.200 0.006 0.000 1.000 91 S CB 1.131 64.335 63.200 0.006 0.000 0.935 91 S HN 0.639 nan 8.310 nan 0.000 0.551 92 D N 1.360 121.760 120.400 0.000 0.000 2.123 92 D HA -0.157 4.485 4.640 0.004 0.000 0.196 92 D C 1.133 177.428 176.300 -0.009 0.000 0.992 92 D CA 1.934 55.931 54.000 -0.004 0.000 0.833 92 D CB -0.320 40.478 40.800 -0.002 0.000 0.954 92 D HN 0.899 nan 8.370 nan 0.000 0.455 93 D N 0.289 120.686 120.400 -0.006 0.000 2.349 93 D HA -0.076 4.566 4.640 0.004 0.000 0.224 93 D C 1.236 177.531 176.300 -0.008 0.000 1.029 93 D CA 0.051 54.047 54.000 -0.008 0.000 0.879 93 D CB -0.470 40.328 40.800 -0.005 0.000 0.906 93 D HN 0.263 nan 8.370 nan 0.000 0.528 94 L N -1.531 119.687 121.223 -0.008 0.000 4.291 94 L HA -0.170 4.172 4.340 0.004 0.000 0.413 94 L C 1.337 178.205 176.870 -0.004 0.000 1.162 94 L CA 0.469 55.305 54.840 -0.007 0.000 0.961 94 L CB -1.902 40.150 42.059 -0.012 0.000 2.095 94 L HN 0.378 nan 8.230 nan 0.000 0.838 95 G N -0.606 108.192 108.800 -0.002 0.000 3.337 95 G HA2 0.235 4.197 3.960 0.004 0.000 0.246 95 G HA3 0.235 4.197 3.960 0.004 0.000 0.246 95 G C 0.355 175.256 174.900 0.001 0.000 1.131 95 G CA 0.279 45.378 45.100 -0.001 0.000 0.773 95 G HN 0.339 nan 8.290 nan 0.000 0.544 96 Q N 0.879 120.681 119.800 0.003 0.000 2.331 96 Q HA 0.249 4.591 4.340 0.004 0.000 0.249 96 Q C -1.240 174.764 176.000 0.007 0.000 0.913 96 Q CA -0.344 55.462 55.803 0.005 0.000 0.874 96 Q CB 1.833 30.575 28.738 0.006 0.000 1.384 96 Q HN 0.243 nan 8.270 nan 0.000 0.427 97 T N -0.147 114.411 114.554 0.007 0.000 2.837 97 T HA 0.567 4.919 4.350 0.004 0.000 0.285 97 T C -0.026 174.681 174.700 0.012 0.000 0.984 97 T CA -0.452 61.653 62.100 0.009 0.000 1.049 97 T CB 1.574 70.447 68.868 0.008 0.000 0.947 97 T HN 0.314 nan 8.240 nan 0.000 0.472 98 T N 4.025 118.588 114.554 0.015 0.000 2.772 98 T HA 0.476 4.829 4.350 0.004 0.000 0.288 98 T C -0.797 173.912 174.700 0.014 0.000 0.994 98 T CA -0.618 61.491 62.100 0.016 0.000 0.951 98 T CB 0.727 69.608 68.868 0.023 0.000 0.933 98 T HN 0.605 nan 8.240 nan 0.000 0.447 99 L N 4.275 125.501 121.223 0.005 0.000 2.295 99 L HA 0.552 4.895 4.340 0.004 0.000 0.281 99 L C -0.286 176.563 176.870 -0.035 0.000 1.018 99 L CA -0.271 54.567 54.840 -0.002 0.000 0.841 99 L CB 0.767 42.826 42.059 0.000 0.000 1.218 99 L HN 0.539 nan 8.230 nan 0.000 0.424 100 E N 3.118 123.281 120.200 -0.063 0.000 2.191 100 E HA 0.592 4.944 4.350 0.004 0.000 0.274 100 E C -1.285 175.166 176.600 -0.249 0.000 0.948 100 E CA -0.739 55.525 56.400 -0.227 0.000 0.802 100 E CB 2.252 31.749 29.700 -0.338 0.000 1.137 100 E HN 0.419 nan 8.360 nan 0.000 0.397 101 V N 4.624 124.336 119.914 -0.338 0.000 2.350 101 V HA 0.349 4.472 4.120 0.004 0.000 0.285 101 V C -0.833 175.065 176.094 -0.327 0.000 1.014 101 V CA -0.600 61.579 62.300 -0.203 0.000 0.831 101 V CB 0.199 31.975 31.823 -0.078 0.000 1.000 101 V HN 0.546 nan 8.190 nan 0.000 0.433 102 F N 2.642 122.574 119.950 -0.030 0.000 2.440 102 F HA 0.541 5.070 4.527 0.004 0.000 0.328 102 F C 1.038 176.819 175.800 -0.031 0.000 1.070 102 F CA -0.658 57.311 58.000 -0.051 0.000 1.011 102 F CB 1.147 40.114 39.000 -0.055 0.000 1.226 102 F HN 0.309 nan 8.300 nan 0.000 0.491 103 K N 0.274 120.776 120.400 0.170 0.000 2.400 103 K HA -0.023 4.300 4.320 0.004 0.000 0.253 103 K C 1.245 177.897 176.600 0.085 0.000 1.076 103 K CA -0.184 56.159 56.287 0.094 0.000 0.887 103 K CB 0.148 32.686 32.500 0.063 0.000 1.168 103 K HN 0.703 nan 8.250 nan 0.000 0.505 104 E N 0.904 121.133 120.200 0.047 0.000 2.204 104 E HA -0.192 4.161 4.350 0.004 0.000 0.194 104 E C 1.038 177.644 176.600 0.010 0.000 0.989 104 E CA 1.397 57.814 56.400 0.029 0.000 0.824 104 E CB 0.111 29.822 29.700 0.018 0.000 0.756 104 E HN 0.501 nan 8.360 nan 0.000 0.477 105 D N -1.678 118.725 120.400 0.004 0.000 2.349 105 D HA 0.004 4.646 4.640 0.004 0.000 0.215 105 D C 1.419 177.673 176.300 -0.077 0.000 1.016 105 D CA 0.960 54.944 54.000 -0.027 0.000 0.870 105 D CB 0.361 41.149 40.800 -0.020 0.000 0.917 105 D HN 0.303 nan 8.370 nan 0.000 0.524 106 G N 1.368 110.108 108.800 -0.100 0.000 2.363 106 G HA2 -0.412 3.551 3.960 0.004 0.000 0.238 106 G HA3 -0.412 3.551 3.960 0.004 0.000 0.238 106 G C 1.270 175.865 174.900 -0.507 0.000 1.062 106 G CA 0.597 45.501 45.100 -0.327 0.000 0.629 106 G HN 0.504 nan 8.290 nan 0.000 0.514 107 K N 0.147 120.422 120.400 -0.209 0.000 2.128 107 K HA 0.180 4.503 4.320 0.004 0.000 0.202 107 K C 0.722 177.362 176.600 0.066 0.000 1.050 107 K CA 1.208 57.417 56.287 -0.129 0.000 0.966 107 K CB -0.135 32.319 32.500 -0.076 0.000 0.759 107 K HN 0.345 nan 8.250 nan 0.000 0.454 108 T N 2.627 117.239 114.554 0.096 0.000 2.794 108 T HA 0.283 4.636 4.350 0.004 0.000 0.296 108 T C 0.054 174.812 174.700 0.097 0.000 0.949 108 T CA -0.382 61.761 62.100 0.072 0.000 1.101 108 T CB 0.866 69.753 68.868 0.032 0.000 0.905 108 T HN -0.002 nan 8.240 nan 0.000 0.516 109 L N 3.201 124.333 121.223 -0.152 0.000 2.399 109 L HA 0.375 4.718 4.340 0.004 0.000 0.266 109 L C 0.999 177.670 176.870 -0.331 0.000 1.114 109 L CA -0.257 54.296 54.840 -0.478 0.000 0.804 109 L CB 1.202 42.582 42.059 -1.131 0.000 1.146 109 L HN 0.509 nan 8.230 nan 0.000 0.451 110 V N -0.931 118.854 119.914 -0.214 0.000 3.058 110 V HA 0.212 4.335 4.120 0.004 0.000 0.233 110 V C 0.109 176.361 176.094 0.264 0.000 1.255 110 V CA 0.567 62.899 62.300 0.053 0.000 1.267 110 V CB 0.984 32.815 31.823 0.013 0.000 1.049 110 V HN 0.801 nan 8.190 nan 0.000 0.486 111 S N 0.291 116.080 115.700 0.149 0.000 2.535 111 S HA 0.687 5.159 4.470 0.004 0.000 0.272 111 S C -1.181 173.492 174.600 0.122 0.000 1.149 111 S CA -0.708 57.617 58.200 0.209 0.000 0.888 111 S CB 2.693 65.936 63.200 0.072 0.000 1.110 111 S HN 0.359 nan 8.310 nan 0.000 0.463 112 K N 1.338 121.849 120.400 0.185 0.000 2.443 112 K HA 0.540 4.863 4.320 0.004 0.000 0.252 112 K C -1.607 175.019 176.600 0.043 0.000 0.933 112 K CA -0.547 55.788 56.287 0.079 0.000 0.792 112 K CB 1.711 34.295 32.500 0.141 0.000 1.185 112 K HN 0.721 nan 8.250 nan 0.000 0.425 113 K N 4.114 124.522 120.400 0.014 0.000 2.413 113 K HA 0.337 4.660 4.320 0.004 0.000 0.257 113 K C -1.441 175.165 176.600 0.010 0.000 0.946 113 K CA -0.773 55.519 56.287 0.009 0.000 0.823 113 K CB 1.739 34.241 32.500 0.003 0.000 1.109 113 K HN 0.392 nan 8.250 nan 0.000 0.427 114 V N 3.503 123.424 119.914 0.011 0.000 2.394 114 V HA 0.376 4.499 4.120 0.004 0.000 0.282 114 V C -0.219 175.880 176.094 0.007 0.000 1.031 114 V CA -0.448 61.858 62.300 0.011 0.000 0.881 114 V CB 1.583 33.414 31.823 0.013 0.000 0.982 114 V HN 0.832 nan 8.190 nan 0.000 0.451 115 T N 3.230 117.788 114.554 0.006 0.000 2.907 115 T HA 0.656 5.009 4.350 0.004 0.000 0.292 115 T C -0.358 174.344 174.700 0.004 0.000 1.043 115 T CA -0.523 61.580 62.100 0.004 0.000 1.003 115 T CB 1.904 70.774 68.868 0.004 0.000 1.084 115 T HN 0.656 nan 8.240 nan 0.000 0.483 116 S N 0.512 116.214 115.700 0.003 0.000 2.671 116 S HA 0.431 4.904 4.470 0.004 0.000 0.299 116 S C 1.163 175.764 174.600 0.001 0.000 1.116 116 S CA -1.065 57.136 58.200 0.003 0.000 0.912 116 S CB 2.233 65.435 63.200 0.003 0.000 1.130 116 S HN 0.789 nan 8.310 nan 0.000 0.501 117 K N 1.300 121.701 120.400 0.001 0.000 2.103 117 K HA -0.173 4.150 4.320 0.004 0.000 0.207 117 K C 1.034 177.634 176.600 0.000 0.000 1.048 117 K CA 1.991 58.278 56.287 -0.000 0.000 0.930 117 K CB -0.207 32.293 32.500 -0.001 0.000 0.716 117 K HN 0.719 nan 8.250 nan 0.000 0.444 118 D N -0.073 120.328 120.400 0.000 0.000 2.338 118 D HA -0.084 4.558 4.640 0.004 0.000 0.239 118 D C 0.091 176.392 176.300 0.001 0.000 1.095 118 D CA 0.417 54.417 54.000 0.000 0.000 0.888 118 D CB 0.226 41.026 40.800 0.001 0.000 0.899 118 D HN 0.124 nan 8.370 nan 0.000 0.525 119 K N -0.805 119.596 120.400 0.001 0.000 3.584 119 K HA -0.206 4.117 4.320 0.004 0.000 0.300 119 K C 0.369 176.969 176.600 0.001 0.000 1.285 119 K CA 1.069 57.357 56.287 0.001 0.000 1.008 119 K CB -1.988 30.513 32.500 0.000 0.000 1.271 119 K HN 0.480 nan 8.250 nan 0.000 0.447 120 S N 0.089 115.789 115.700 0.001 0.000 2.580 120 S HA 0.517 4.990 4.470 0.004 0.000 0.266 120 S C 0.260 174.861 174.600 0.001 0.000 1.354 120 S CA 0.184 58.385 58.200 0.001 0.000 1.008 120 S CB 1.552 64.753 63.200 0.001 0.000 0.898 120 S HN 0.703 nan 8.310 nan 0.000 0.555 121 S N -0.003 115.697 115.700 0.001 0.000 2.615 121 S HA 0.687 5.160 4.470 0.004 0.000 0.269 121 S C -1.221 173.379 174.600 0.000 0.000 1.161 121 S CA -0.889 57.311 58.200 0.001 0.000 0.817 121 S CB 1.423 64.623 63.200 -0.000 0.000 1.131 121 S HN 0.822 nan 8.310 nan 0.000 0.467 122 T N 1.800 116.354 114.554 0.001 0.000 2.965 122 T HA 0.470 4.823 4.350 0.004 0.000 0.306 122 T C -1.380 173.318 174.700 -0.005 0.000 0.991 122 T CA -0.470 61.629 62.100 -0.001 0.000 1.001 122 T CB 1.061 69.931 68.868 0.003 0.000 0.984 122 T HN 0.672 nan 8.240 nan 0.000 0.446 123 E N 2.209 122.400 120.200 -0.015 0.000 2.191 123 E HA 0.525 4.877 4.350 0.004 0.000 0.278 123 E C -0.483 176.084 176.600 -0.055 0.000 0.972 123 E CA -0.727 55.660 56.400 -0.022 0.000 0.804 123 E CB 1.866 31.553 29.700 -0.021 0.000 1.110 123 E HN 0.482 nan 8.360 nan 0.000 0.394 124 E N 1.824 121.978 120.200 -0.077 0.000 2.248 124 E HA 0.337 4.689 4.350 0.004 0.000 0.267 124 E C -1.104 175.304 176.600 -0.320 0.000 0.877 124 E CA -0.681 55.576 56.400 -0.237 0.000 0.759 124 E CB 1.837 31.366 29.700 -0.285 0.000 1.182 124 E HN 0.166 nan 8.360 nan 0.000 0.418 125 K N 1.752 121.887 120.400 -0.442 0.000 2.221 125 K HA 0.618 4.941 4.320 0.004 0.000 0.243 125 K C -1.230 174.999 176.600 -0.619 0.000 0.968 125 K CA -0.573 55.519 56.287 -0.324 0.000 0.846 125 K CB 1.171 33.594 32.500 -0.129 0.000 1.141 125 K HN 0.258 nan 8.250 nan 0.000 0.434 126 F N 0.640 120.585 119.950 -0.009 0.000 2.599 126 F HA 0.279 4.809 4.527 0.004 0.000 0.311 126 F C 0.523 176.325 175.800 0.002 0.000 1.076 126 F CA -1.116 56.879 58.000 -0.008 0.000 0.937 126 F CB 1.304 40.288 39.000 -0.026 0.000 1.282 126 F HN 0.615 nan 8.300 nan 0.000 0.460 127 N N 0.238 119.050 118.700 0.188 0.000 2.285 127 N HA 0.068 4.811 4.740 0.004 0.000 0.278 127 N C 0.111 175.685 175.510 0.107 0.000 1.289 127 N CA -0.168 52.951 53.050 0.114 0.000 0.934 127 N CB 0.166 38.704 38.487 0.084 0.000 1.048 127 N HN 0.509 nan 8.380 nan 0.000 0.499 128 E N -1.073 119.169 120.200 0.071 0.000 2.403 128 E HA 0.064 4.417 4.350 0.004 0.000 0.188 128 E C -0.145 176.482 176.600 0.045 0.000 1.056 128 E CA 0.156 56.589 56.400 0.055 0.000 0.892 128 E CB -0.040 29.685 29.700 0.041 0.000 1.049 128 E HN 0.564 nan 8.360 nan 0.000 0.465 129 K N -0.360 120.071 120.400 0.051 0.000 2.438 129 K HA 0.193 4.515 4.320 0.004 0.000 0.205 129 K C 0.808 177.424 176.600 0.027 0.000 1.033 129 K CA 0.264 56.572 56.287 0.034 0.000 1.089 129 K CB 1.225 33.744 32.500 0.032 0.000 0.857 129 K HN 0.126 nan 8.250 nan 0.000 0.522 130 G N 2.589 111.406 108.800 0.028 0.000 2.153 130 G HA2 -0.316 3.647 3.960 0.004 0.000 0.252 130 G HA3 -0.316 3.647 3.960 0.004 0.000 0.252 130 G C -0.168 174.740 174.900 0.013 0.000 0.994 130 G CA 0.609 45.673 45.100 -0.061 0.000 0.698 130 G HN 0.468 nan 8.290 nan 0.000 0.521 131 E N -0.388 119.911 120.200 0.165 0.000 2.212 131 E HA 0.587 4.939 4.350 0.004 0.000 0.270 131 E C 0.381 177.163 176.600 0.303 0.000 0.956 131 E CA -1.108 55.410 56.400 0.196 0.000 0.825 131 E CB 0.956 30.703 29.700 0.078 0.000 1.167 131 E HN 0.202 nan 8.360 nan 0.000 0.400 132 L N 3.222 124.542 121.223 0.161 0.000 2.559 132 L HA -0.024 4.319 4.340 0.004 0.000 0.274 132 L C 0.533 177.363 176.870 -0.066 0.000 1.205 132 L CA 0.246 55.030 54.840 -0.093 0.000 0.907 132 L CB 0.671 42.571 42.059 -0.265 0.000 1.153 132 L HN 0.674 nan 8.230 nan 0.000 0.490 133 S N 2.479 118.108 115.700 -0.117 0.000 2.541 133 S HA 0.184 4.657 4.470 0.004 0.000 0.219 133 S C -0.128 174.508 174.600 0.059 0.000 1.025 133 S CA 0.032 58.239 58.200 0.012 0.000 0.917 133 S CB 0.342 63.532 63.200 -0.017 0.000 0.859 133 S HN 0.648 nan 8.310 nan 0.000 0.584 134 E N 0.742 120.900 120.200 -0.070 0.000 2.288 134 E HA 0.583 4.936 4.350 0.004 0.000 0.268 134 E C -1.073 175.481 176.600 -0.076 0.000 0.885 134 E CA -0.540 55.838 56.400 -0.037 0.000 0.767 134 E CB 2.233 31.896 29.700 -0.061 0.000 1.220 134 E HN 0.019 nan 8.360 nan 0.000 0.427 135 K N 2.087 122.482 120.400 -0.008 0.000 2.541 135 K HA 0.296 4.619 4.320 0.004 0.000 0.250 135 K C -1.460 175.130 176.600 -0.017 0.000 0.950 135 K CA -0.637 55.636 56.287 -0.024 0.000 0.805 135 K CB 1.477 33.994 32.500 0.028 0.000 1.166 135 K HN 0.239 nan 8.250 nan 0.000 0.430 136 K N 5.808 126.192 120.400 -0.026 0.000 2.292 136 K HA 0.444 4.766 4.320 0.004 0.000 0.257 136 K C -1.058 175.535 176.600 -0.011 0.000 0.940 136 K CA -0.724 55.552 56.287 -0.018 0.000 0.811 136 K CB 0.993 33.481 32.500 -0.021 0.000 1.120 136 K HN 0.658 nan 8.250 nan 0.000 0.428 137 I N 3.326 123.892 120.570 -0.006 0.000 2.362 137 I HA 0.207 4.379 4.170 0.004 0.000 0.289 137 I C -0.339 175.776 176.117 -0.003 0.000 0.994 137 I CA -0.696 60.602 61.300 -0.002 0.000 1.158 137 I CB 1.991 39.992 38.000 0.001 0.000 1.315 137 I HN 0.450 nan 8.210 nan 0.000 0.451 138 T N 5.847 120.400 114.554 -0.002 0.000 2.794 138 T HA 0.504 4.857 4.350 0.004 0.000 0.280 138 T C 0.082 174.781 174.700 -0.001 0.000 0.987 138 T CA -0.739 61.360 62.100 -0.002 0.000 0.993 138 T CB 1.406 70.272 68.868 -0.003 0.000 0.939 138 T HN 0.466 nan 8.240 nan 0.000 0.449 139 R N 0.941 121.441 120.500 -0.000 0.000 2.607 139 R HA 0.634 4.977 4.340 0.004 0.000 0.261 139 R C 1.632 177.932 176.300 0.000 0.000 1.051 139 R CA -0.663 55.437 56.100 0.001 0.000 1.110 139 R CB 0.460 30.761 30.300 0.001 0.000 1.158 139 R HN 0.713 nan 8.270 nan 0.000 0.543 140 A N 1.134 123.955 122.820 0.001 0.000 1.978 140 A HA -0.200 4.123 4.320 0.004 0.000 0.220 140 A C 1.065 178.649 177.584 0.001 0.000 1.170 140 A CA 2.063 54.100 52.037 0.001 0.000 0.636 140 A CB -0.620 18.381 19.000 0.001 0.000 0.810 140 A HN 0.843 nan 8.150 nan 0.000 0.448 141 D N -1.573 118.828 120.400 0.001 0.000 2.346 141 D HA 0.039 4.682 4.640 0.004 0.000 0.248 141 D C 0.624 176.925 176.300 0.000 0.000 1.173 141 D CA 0.329 54.330 54.000 0.001 0.000 0.878 141 D CB -0.403 40.398 40.800 0.001 0.000 0.919 141 D HN 0.495 nan 8.370 nan 0.000 0.513 142 K N -1.060 119.340 120.400 0.000 0.000 3.495 142 K HA -0.234 4.089 4.320 0.004 0.000 0.315 142 K C 0.398 176.998 176.600 -0.001 0.000 1.301 142 K CA 1.142 57.429 56.287 -0.000 0.000 0.985 142 K CB -1.920 30.580 32.500 -0.000 0.000 1.244 142 K HN 0.547 nan 8.250 nan 0.000 0.433 143 S N 0.854 116.554 115.700 -0.000 0.000 2.596 143 S HA 0.418 4.890 4.470 0.004 0.000 0.260 143 S C 0.128 174.727 174.600 -0.001 0.000 1.336 143 S CA 0.197 58.397 58.200 -0.000 0.000 0.993 143 S CB 1.625 64.826 63.200 0.001 0.000 0.923 143 S HN 0.449 nan 8.310 nan 0.000 0.567 144 S N -0.542 115.157 115.700 -0.001 0.000 2.543 144 S HA 0.592 5.064 4.470 0.004 0.000 0.274 144 S C -0.723 173.875 174.600 -0.003 0.000 1.149 144 S CA -0.482 57.717 58.200 -0.003 0.000 0.866 144 S CB 1.038 64.236 63.200 -0.004 0.000 1.111 144 S HN 1.438 nan 8.310 nan 0.000 0.457 145 T N -1.068 113.484 114.554 -0.003 0.000 2.856 145 T HA 0.737 5.089 4.350 0.004 0.000 0.283 145 T C -0.801 173.893 174.700 -0.010 0.000 1.008 145 T CA -0.450 61.647 62.100 -0.005 0.000 0.997 145 T CB 1.694 70.561 68.868 -0.002 0.000 0.992 145 T HN 0.864 nan 8.240 nan 0.000 0.454 146 E N 1.710 121.899 120.200 -0.018 0.000 2.256 146 E HA 0.526 4.879 4.350 0.004 0.000 0.267 146 E C -1.136 175.430 176.600 -0.056 0.000 0.892 146 E CA -0.690 55.692 56.400 -0.029 0.000 0.775 146 E CB 1.574 31.257 29.700 -0.028 0.000 1.207 146 E HN 0.776 nan 8.360 nan 0.000 0.420 147 E N 2.464 122.617 120.200 -0.079 0.000 2.308 147 E HA 0.355 4.708 4.350 0.004 0.000 0.275 147 E C -1.316 175.134 176.600 -0.250 0.000 0.890 147 E CA -0.833 55.446 56.400 -0.203 0.000 0.754 147 E CB 2.364 31.930 29.700 -0.224 0.000 1.207 147 E HN 0.249 nan 8.360 nan 0.000 0.426 148 K N 1.853 122.020 120.400 -0.388 0.000 2.259 148 K HA 0.567 4.889 4.320 0.004 0.000 0.252 148 K C -1.257 175.035 176.600 -0.513 0.000 0.936 148 K CA -0.608 55.514 56.287 -0.275 0.000 0.810 148 K CB 1.379 33.799 32.500 -0.134 0.000 1.143 148 K HN 0.269 nan 8.250 nan 0.000 0.427 149 F N 1.755 121.671 119.950 -0.057 0.000 2.520 149 F HA 0.245 4.775 4.527 0.004 0.000 0.322 149 F C 0.637 176.418 175.800 -0.031 0.000 1.103 149 F CA -1.106 56.863 58.000 -0.052 0.000 0.926 149 F CB 1.314 40.278 39.000 -0.060 0.000 1.154 149 F HN 0.586 nan 8.300 nan 0.000 0.453 150 N N 1.198 119.977 118.700 0.131 0.000 2.290 150 N HA -0.002 4.740 4.740 0.004 0.000 0.269 150 N C 0.900 176.464 175.510 0.091 0.000 1.295 150 N CA -0.155 52.946 53.050 0.085 0.000 0.932 150 N CB 0.151 38.671 38.487 0.055 0.000 1.128 150 N HN 0.681 nan 8.380 nan 0.000 0.532 151 E N -0.894 119.343 120.200 0.061 0.000 2.347 151 E HA -0.207 4.145 4.350 0.004 0.000 0.196 151 E C 0.826 177.453 176.600 0.045 0.000 1.008 151 E CA 1.081 57.512 56.400 0.051 0.000 0.852 151 E CB -0.247 29.477 29.700 0.040 0.000 0.783 151 E HN 0.721 nan 8.360 nan 0.000 0.505 152 K N 0.283 120.711 120.400 0.047 0.000 2.487 152 K HA 0.036 4.359 4.320 0.004 0.000 0.192 152 K C 0.707 177.332 176.600 0.043 0.000 1.027 152 K CA 0.612 56.922 56.287 0.037 0.000 1.054 152 K CB -0.080 32.440 32.500 0.034 0.000 0.824 152 K HN 0.323 nan 8.250 nan 0.000 0.510 153 G N 1.329 110.172 108.800 0.071 0.000 2.143 153 G HA2 -0.206 3.757 3.960 0.004 0.000 0.249 153 G HA3 -0.206 3.757 3.960 0.004 0.000 0.249 153 G C -0.434 174.579 174.900 0.189 0.000 0.981 153 G CA 0.028 45.172 45.100 0.073 0.000 0.665 153 G HN 0.353 nan 8.290 nan 0.000 0.528 154 E N -0.101 120.199 120.200 0.168 0.000 2.231 154 E HA 0.424 4.777 4.350 0.004 0.000 0.277 154 E C 0.822 177.468 176.600 0.078 0.000 0.999 154 E CA -0.855 55.620 56.400 0.124 0.000 0.827 154 E CB 1.824 31.550 29.700 0.044 0.000 1.101 154 E HN 0.300 nan 8.360 nan 0.000 0.393 155 L N 2.142 123.303 121.223 -0.104 0.000 2.543 155 L HA -0.150 4.193 4.340 0.004 0.000 0.285 155 L C 1.257 177.974 176.870 -0.255 0.000 1.236 155 L CA 0.614 55.182 54.840 -0.453 0.000 0.871 155 L CB 0.441 42.058 42.059 -0.737 0.000 1.121 155 L HN 0.671 nan 8.230 nan 0.000 0.501 156 S N 1.742 117.320 115.700 -0.204 0.000 2.731 156 S HA 0.143 4.616 4.470 0.004 0.000 0.244 156 S C 0.042 174.709 174.600 0.113 0.000 1.084 156 S CA -0.269 57.931 58.200 0.000 0.000 0.877 156 S CB 0.425 63.610 63.200 -0.026 0.000 0.798 156 S HN 0.748 nan 8.310 nan 0.000 0.496 157 E N 0.373 120.583 120.200 0.016 0.000 2.366 157 E HA 0.606 4.959 4.350 0.004 0.000 0.278 157 E C -1.623 174.984 176.600 0.011 0.000 0.923 157 E CA -1.023 55.429 56.400 0.087 0.000 0.761 157 E CB 1.856 31.566 29.700 0.016 0.000 1.231 157 E HN 0.167 nan 8.360 nan 0.000 0.443 158 K N 2.139 122.593 120.400 0.091 0.000 2.427 158 K HA 0.364 4.687 4.320 0.004 0.000 0.252 158 K C -1.642 174.972 176.600 0.022 0.000 0.931 158 K CA -0.811 55.491 56.287 0.024 0.000 0.793 158 K CB 2.075 34.617 32.500 0.071 0.000 1.211 158 K HN 0.568 nan 8.250 nan 0.000 0.426 159 K N 5.505 125.903 120.400 -0.004 0.000 2.426 159 K HA 0.400 4.723 4.320 0.004 0.000 0.254 159 K C -1.262 175.337 176.600 -0.002 0.000 0.936 159 K CA -0.614 55.671 56.287 -0.002 0.000 0.801 159 K CB 1.152 33.647 32.500 -0.009 0.000 1.139 159 K HN 0.558 nan 8.250 nan 0.000 0.424 160 I N 3.985 124.556 120.570 0.002 0.000 2.359 160 I HA 0.167 4.340 4.170 0.004 0.000 0.284 160 I C -0.475 175.643 176.117 0.001 0.000 1.018 160 I CA -0.588 60.713 61.300 0.002 0.000 1.173 160 I CB 1.890 39.894 38.000 0.005 0.000 1.326 160 I HN 0.552 nan 8.210 nan 0.000 0.462 161 T N 6.495 121.048 114.554 -0.001 0.000 2.767 161 T HA 0.441 4.793 4.350 0.004 0.000 0.288 161 T C 0.366 175.066 174.700 0.000 0.000 0.963 161 T CA -0.596 61.504 62.100 -0.000 0.000 1.019 161 T CB 0.873 69.740 68.868 -0.002 0.000 0.923 161 T HN 0.449 nan 8.240 nan 0.000 0.468 162 R N 1.513 122.014 120.500 0.001 0.000 2.541 162 R HA 0.613 4.955 4.340 0.004 0.000 0.254 162 R C 1.685 177.986 176.300 0.001 0.000 1.130 162 R CA -0.773 55.328 56.100 0.002 0.000 1.152 162 R CB 0.254 30.556 30.300 0.003 0.000 1.222 162 R HN 0.643 nan 8.270 nan 0.000 0.579 163 A N 1.263 124.084 122.820 0.001 0.000 1.917 163 A HA -0.182 4.141 4.320 0.004 0.000 0.219 163 A C 1.030 178.615 177.584 0.001 0.000 1.182 163 A CA 2.014 54.052 52.037 0.001 0.000 0.633 163 A CB -0.622 18.379 19.000 0.001 0.000 0.819 163 A HN 0.836 nan 8.150 nan 0.000 0.448 164 D N -1.473 118.928 120.400 0.002 0.000 2.690 164 D HA 0.159 4.802 4.640 0.004 0.000 0.236 164 D C 0.163 176.464 176.300 0.001 0.000 1.218 164 D CA 0.172 54.173 54.000 0.002 0.000 0.829 164 D CB -0.116 40.685 40.800 0.002 0.000 1.009 164 D HN 0.501 nan 8.370 nan 0.000 0.482 165 K N -0.479 119.921 120.400 0.001 0.000 3.548 165 K HA -0.235 4.088 4.320 0.004 0.000 0.310 165 K C 0.622 177.223 176.600 0.001 0.000 1.282 165 K CA 1.248 57.536 56.287 0.001 0.000 1.008 165 K CB -1.636 30.864 32.500 0.001 0.000 1.265 165 K HN 0.504 nan 8.250 nan 0.000 0.430 166 S N 0.592 116.293 115.700 0.002 0.000 2.579 166 S HA 0.342 4.814 4.470 0.004 0.000 0.275 166 S C -0.039 174.562 174.600 0.002 0.000 1.345 166 S CA 0.153 58.355 58.200 0.002 0.000 1.031 166 S CB 1.892 65.094 63.200 0.003 0.000 0.892 166 S HN 0.284 nan 8.310 nan 0.000 0.529 167 S N 0.848 116.550 115.700 0.003 0.000 2.540 167 S HA 0.641 5.113 4.470 0.004 0.000 0.275 167 S C -0.863 173.740 174.600 0.004 0.000 1.123 167 S CA -0.347 57.854 58.200 0.002 0.000 0.907 167 S CB 1.576 64.776 63.200 0.001 0.000 1.081 167 S HN 1.313 nan 8.310 nan 0.000 0.476 168 T N 1.548 116.105 114.554 0.004 0.000 2.815 168 T HA 0.594 4.947 4.350 0.004 0.000 0.289 168 T C -0.868 173.834 174.700 0.003 0.000 1.000 168 T CA -0.665 61.438 62.100 0.005 0.000 0.958 168 T CB 0.948 69.821 68.868 0.009 0.000 0.944 168 T HN 0.606 nan 8.240 nan 0.000 0.442 169 E N 3.191 123.390 120.200 -0.002 0.000 2.175 169 E HA 0.411 4.764 4.350 0.004 0.000 0.278 169 E C -0.355 176.230 176.600 -0.025 0.000 0.969 169 E CA -0.845 55.551 56.400 -0.007 0.000 0.796 169 E CB 1.588 31.283 29.700 -0.009 0.000 1.104 169 E HN 0.849 nan 8.360 nan 0.000 0.395 170 E N 2.813 122.993 120.200 -0.033 0.000 2.272 170 E HA 0.461 4.814 4.350 0.004 0.000 0.269 170 E C -0.907 175.581 176.600 -0.187 0.000 0.877 170 E CA -1.003 55.313 56.400 -0.141 0.000 0.755 170 E CB 2.163 31.732 29.700 -0.217 0.000 1.192 170 E HN 0.121 nan 8.360 nan 0.000 0.422 171 K N 1.981 122.199 120.400 -0.304 0.000 2.123 171 K HA 0.571 4.894 4.320 0.004 0.000 0.248 171 K C -1.027 175.286 176.600 -0.477 0.000 0.969 171 K CA -0.723 55.441 56.287 -0.206 0.000 0.882 171 K CB 1.067 33.508 32.500 -0.098 0.000 1.080 171 K HN 0.378 nan 8.250 nan 0.000 0.441 172 F N 0.400 120.305 119.950 -0.074 0.000 2.599 172 F HA 0.195 4.724 4.527 0.004 0.000 0.311 172 F C 0.439 176.210 175.800 -0.049 0.000 1.076 172 F CA -1.031 56.924 58.000 -0.076 0.000 0.937 172 F CB 1.426 40.369 39.000 -0.096 0.000 1.282 172 F HN 0.612 nan 8.300 nan 0.000 0.460 173 N N -0.144 118.641 118.700 0.141 0.000 2.431 173 N HA 0.247 4.990 4.740 0.004 0.000 0.289 173 N C 0.278 175.838 175.510 0.083 0.000 1.277 173 N CA -0.468 52.632 53.050 0.084 0.000 0.972 173 N CB 0.457 38.977 38.487 0.054 0.000 1.143 173 N HN 0.538 nan 8.380 nan 0.000 0.578 174 E N -1.211 119.022 120.200 0.054 0.000 2.204 174 E HA -0.044 4.308 4.350 0.004 0.000 0.194 174 E C 0.491 177.115 176.600 0.040 0.000 0.989 174 E CA 0.856 57.282 56.400 0.043 0.000 0.824 174 E CB -0.011 29.710 29.700 0.034 0.000 0.756 174 E HN 0.400 nan 8.360 nan 0.000 0.477 175 K N 0.153 120.579 120.400 0.043 0.000 2.745 175 K HA 0.058 4.381 4.320 0.004 0.000 0.223 175 K C 0.587 177.212 176.600 0.042 0.000 1.057 175 K CA 0.477 56.785 56.287 0.036 0.000 1.217 175 K CB -0.225 32.294 32.500 0.032 0.000 0.993 175 K HN 0.292 nan 8.250 nan 0.000 0.478 176 G N 1.009 109.837 108.800 0.047 0.000 2.205 176 G HA2 -0.260 3.703 3.960 0.004 0.000 0.269 176 G HA3 -0.260 3.703 3.960 0.004 0.000 0.269 176 G C 0.089 175.079 174.900 0.150 0.000 0.977 176 G CA 0.485 45.601 45.100 0.027 0.000 0.652 176 G HN 0.430 nan 8.290 nan 0.000 0.539 177 E N -0.282 120.014 120.200 0.161 0.000 2.349 177 E HA 0.433 4.786 4.350 0.004 0.000 0.265 177 E C 0.801 177.494 176.600 0.154 0.000 1.064 177 E CA -0.708 55.782 56.400 0.149 0.000 0.886 177 E CB 1.279 31.013 29.700 0.057 0.000 1.036 177 E HN 0.336 nan 8.360 nan 0.000 0.413 178 L N 1.545 122.711 121.223 -0.095 0.000 2.426 178 L HA -0.028 4.314 4.340 0.004 0.000 0.271 178 L C 1.036 177.667 176.870 -0.399 0.000 1.169 178 L CA 0.418 54.902 54.840 -0.594 0.000 0.836 178 L CB 0.568 42.105 42.059 -0.870 0.000 1.112 178 L HN 0.620 nan 8.230 nan 0.000 0.465 179 S N 1.183 116.660 115.700 -0.371 0.000 2.653 179 S HA 0.259 4.732 4.470 0.004 0.000 0.259 179 S C 0.121 174.754 174.600 0.055 0.000 1.076 179 S CA -0.525 57.634 58.200 -0.067 0.000 1.051 179 S CB 0.648 63.816 63.200 -0.053 0.000 0.994 179 S HN 0.678 nan 8.310 nan 0.000 0.552 180 E N 0.491 120.655 120.200 -0.059 0.000 2.335 180 E HA 0.559 4.912 4.350 0.004 0.000 0.280 180 E C -1.864 174.733 176.600 -0.005 0.000 0.918 180 E CA -0.432 55.988 56.400 0.034 0.000 0.765 180 E CB 1.902 31.585 29.700 -0.027 0.000 1.218 180 E HN 0.231 nan 8.360 nan 0.000 0.425 181 K N 2.927 123.393 120.400 0.111 0.000 2.468 181 K HA 0.418 4.741 4.320 0.004 0.000 0.252 181 K C -1.620 175.008 176.600 0.047 0.000 0.932 181 K CA -0.766 55.558 56.287 0.062 0.000 0.794 181 K CB 1.538 34.127 32.500 0.149 0.000 1.241 181 K HN 0.310 nan 8.250 nan 0.000 0.428 182 K N 6.479 126.890 120.400 0.019 0.000 2.664 182 K HA 0.298 4.620 4.320 0.004 0.000 0.234 182 K C -1.065 175.542 176.600 0.012 0.000 0.980 182 K CA -0.489 55.807 56.287 0.014 0.000 0.996 182 K CB 0.635 33.137 32.500 0.005 0.000 1.190 182 K HN 0.584 nan 8.250 nan 0.000 0.479 183 I N 3.060 123.639 120.570 0.015 0.000 2.496 183 I HA 0.108 4.281 4.170 0.004 0.000 0.285 183 I C 0.113 176.235 176.117 0.009 0.000 1.080 183 I CA -0.103 61.205 61.300 0.012 0.000 1.404 183 I CB 1.514 39.523 38.000 0.015 0.000 1.403 183 I HN 0.452 nan 8.210 nan 0.000 0.539 184 T N 6.118 120.676 114.554 0.006 0.000 2.779 184 T HA 0.396 4.749 4.350 0.004 0.000 0.280 184 T C 0.014 174.717 174.700 0.005 0.000 0.987 184 T CA -0.589 61.514 62.100 0.005 0.000 0.966 184 T CB 1.293 70.163 68.868 0.003 0.000 0.933 184 T HN 0.409 nan 8.240 nan 0.000 0.442 185 R N 1.546 122.049 120.500 0.005 0.000 2.577 185 R HA 0.639 4.982 4.340 0.004 0.000 0.269 185 R C 1.471 177.773 176.300 0.004 0.000 1.084 185 R CA -0.083 56.020 56.100 0.005 0.000 1.163 185 R CB 0.087 30.391 30.300 0.005 0.000 1.100 185 R HN 0.689 nan 8.270 nan 0.000 0.547 186 A N 1.304 124.126 122.820 0.004 0.000 1.972 186 A HA -0.139 4.184 4.320 0.004 0.000 0.219 186 A C 0.576 178.161 177.584 0.003 0.000 1.169 186 A CA 1.867 53.906 52.037 0.003 0.000 0.635 186 A CB -0.553 18.448 19.000 0.003 0.000 0.810 186 A HN 0.826 nan 8.150 nan 0.000 0.446 187 D N -1.291 119.111 120.400 0.003 0.000 2.519 187 D HA 0.087 4.730 4.640 0.004 0.000 0.238 187 D C -0.013 176.288 176.300 0.003 0.000 1.192 187 D CA 0.168 54.170 54.000 0.003 0.000 0.835 187 D CB 0.133 40.935 40.800 0.003 0.000 0.975 187 D HN 0.197 nan 8.370 nan 0.000 0.490 188 K N -0.482 119.920 120.400 0.003 0.000 3.595 188 K HA -0.196 4.127 4.320 0.004 0.000 0.284 188 K C 0.385 176.987 176.600 0.003 0.000 1.150 188 K CA 1.235 57.523 56.287 0.002 0.000 1.056 188 K CB -2.510 29.991 32.500 0.002 0.000 1.354 188 K HN 0.555 nan 8.250 nan 0.000 0.448 189 S N 1.419 117.122 115.700 0.003 0.000 2.537 189 S HA 0.380 4.852 4.470 0.004 0.000 0.286 189 S C 0.438 175.041 174.600 0.005 0.000 1.299 189 S CA 0.024 58.226 58.200 0.004 0.000 1.067 189 S CB 1.303 64.506 63.200 0.005 0.000 0.864 189 S HN 0.367 nan 8.310 nan 0.000 0.494 190 S N 1.832 117.535 115.700 0.005 0.000 2.566 190 S HA 0.767 5.239 4.470 0.004 0.000 0.298 190 S C -0.673 173.931 174.600 0.006 0.000 1.083 190 S CA -0.888 57.316 58.200 0.005 0.000 0.978 190 S CB 1.606 64.808 63.200 0.004 0.000 1.073 190 S HN 0.709 nan 8.310 nan 0.000 0.491 191 T N 1.581 116.140 114.554 0.009 0.000 2.812 191 T HA 0.532 4.885 4.350 0.004 0.000 0.282 191 T C -1.009 173.698 174.700 0.010 0.000 0.990 191 T CA -0.468 61.638 62.100 0.010 0.000 0.960 191 T CB 1.427 70.303 68.868 0.014 0.000 0.948 191 T HN 0.762 nan 8.240 nan 0.000 0.438 192 E N 1.971 122.175 120.200 0.005 0.000 2.171 192 E HA 0.382 4.735 4.350 0.004 0.000 0.271 192 E C -0.916 175.678 176.600 -0.010 0.000 0.916 192 E CA -0.625 55.777 56.400 0.004 0.000 0.774 192 E CB 1.017 30.717 29.700 -0.000 0.000 1.128 192 E HN 0.540 nan 8.360 nan 0.000 0.403 193 E N 3.616 123.812 120.200 -0.007 0.000 2.216 193 E HA 0.276 4.629 4.350 0.004 0.000 0.260 193 E C -0.977 175.539 176.600 -0.141 0.000 0.880 193 E CA -0.709 55.628 56.400 -0.104 0.000 0.765 193 E CB 1.895 31.533 29.700 -0.103 0.000 1.174 193 E HN 0.242 nan 8.360 nan 0.000 0.417 194 K N 2.237 122.505 120.400 -0.220 0.000 2.098 194 K HA 0.515 4.838 4.320 0.004 0.000 0.261 194 K C -0.712 175.670 176.600 -0.364 0.000 0.987 194 K CA -0.356 55.850 56.287 -0.134 0.000 0.916 194 K CB 0.907 33.370 32.500 -0.061 0.000 1.039 194 K HN 0.266 nan 8.250 nan 0.000 0.455 195 F N 1.145 121.065 119.950 -0.051 0.000 2.576 195 F HA 0.191 4.720 4.527 0.004 0.000 0.313 195 F C 0.674 176.454 175.800 -0.035 0.000 1.078 195 F CA -1.225 56.744 58.000 -0.051 0.000 0.921 195 F CB 1.120 40.071 39.000 -0.081 0.000 1.232 195 F HN 0.568 nan 8.300 nan 0.000 0.459 196 N N 0.628 119.413 118.700 0.140 0.000 2.285 196 N HA 0.029 4.771 4.740 0.004 0.000 0.262 196 N C 0.501 176.060 175.510 0.081 0.000 1.299 196 N CA -0.218 52.882 53.050 0.084 0.000 0.930 196 N CB 0.216 38.738 38.487 0.058 0.000 1.157 196 N HN 0.593 nan 8.380 nan 0.000 0.532 197 E N -0.696 119.536 120.200 0.054 0.000 2.267 197 E HA -0.119 4.234 4.350 0.004 0.000 0.197 197 E C 0.842 177.469 176.600 0.044 0.000 0.998 197 E CA 1.326 57.752 56.400 0.044 0.000 0.830 197 E CB -0.161 29.559 29.700 0.034 0.000 0.751 197 E HN 0.579 nan 8.360 nan 0.000 0.491 198 K N -0.871 119.559 120.400 0.050 0.000 2.444 198 K HA 0.145 4.467 4.320 0.004 0.000 0.193 198 K C 0.981 177.611 176.600 0.051 0.000 1.024 198 K CA 0.448 56.762 56.287 0.044 0.000 1.077 198 K CB 0.535 33.059 32.500 0.040 0.000 0.833 198 K HN 0.235 nan 8.250 nan 0.000 0.517 199 G N 2.044 110.886 108.800 0.070 0.000 2.184 199 G HA2 -0.331 3.632 3.960 0.004 0.000 0.264 199 G HA3 -0.331 3.632 3.960 0.004 0.000 0.264 199 G C -0.058 174.963 174.900 0.202 0.000 0.975 199 G CA 0.393 45.525 45.100 0.054 0.000 0.642 199 G HN 0.412 nan 8.290 nan 0.000 0.536 200 E N 0.004 120.314 120.200 0.184 0.000 2.354 200 E HA 0.516 4.869 4.350 0.004 0.000 0.269 200 E C 0.944 177.635 176.600 0.152 0.000 1.036 200 E CA -0.722 55.770 56.400 0.154 0.000 0.876 200 E CB 0.406 30.140 29.700 0.055 0.000 1.009 200 E HN 0.268 nan 8.360 nan 0.000 0.416 201 L N 4.001 125.193 121.223 -0.051 0.000 2.534 201 L HA -0.011 4.332 4.340 0.004 0.000 0.271 201 L C 0.820 177.526 176.870 -0.275 0.000 1.178 201 L CA 0.507 55.054 54.840 -0.489 0.000 0.907 201 L CB 0.402 42.083 42.059 -0.631 0.000 1.164 201 L HN 0.805 nan 8.230 nan 0.000 0.482 202 S N 3.171 118.735 115.700 -0.227 0.000 2.497 202 S HA 0.196 4.668 4.470 0.004 0.000 0.218 202 S C 0.430 175.066 174.600 0.061 0.000 1.023 202 S CA -0.256 57.926 58.200 -0.028 0.000 0.913 202 S CB 0.541 63.726 63.200 -0.024 0.000 0.800 202 S HN 0.768 nan 8.310 nan 0.000 0.505 203 E N 0.150 120.354 120.200 0.007 0.000 2.388 203 E HA 0.333 4.685 4.350 0.004 0.000 0.282 203 E C -2.222 174.384 176.600 0.009 0.000 1.026 203 E CA -0.398 56.035 56.400 0.055 0.000 0.820 203 E CB 1.913 31.605 29.700 -0.013 0.000 1.226 203 E HN 0.263 nan 8.360 nan 0.000 0.432 204 K N 3.385 123.819 120.400 0.058 0.000 2.581 204 K HA 0.363 4.686 4.320 0.004 0.000 0.249 204 K C -1.724 174.885 176.600 0.015 0.000 0.966 204 K CA -0.599 55.710 56.287 0.037 0.000 0.811 204 K CB 1.614 34.196 32.500 0.136 0.000 1.223 204 K HN 0.362 nan 8.250 nan 0.000 0.438 205 K N 6.581 126.981 120.400 0.000 0.000 2.579 205 K HA 0.344 4.666 4.320 0.004 0.000 0.250 205 K C -0.728 175.874 176.600 0.003 0.000 0.952 205 K CA -0.620 55.666 56.287 -0.002 0.000 0.857 205 K CB 0.904 33.399 32.500 -0.008 0.000 1.123 205 K HN 0.591 nan 8.250 nan 0.000 0.433 206 I N 2.611 123.184 120.570 0.006 0.000 2.588 206 I HA 0.038 4.211 4.170 0.004 0.000 0.283 206 I C 0.470 176.589 176.117 0.004 0.000 1.119 206 I CA 0.238 61.542 61.300 0.007 0.000 1.419 206 I CB 1.407 39.413 38.000 0.009 0.000 1.394 206 I HN 0.554 nan 8.210 nan 0.000 0.562 207 T N 6.514 121.070 114.554 0.003 0.000 2.963 207 T HA 0.411 4.764 4.350 0.004 0.000 0.328 207 T C -0.081 174.621 174.700 0.003 0.000 1.048 207 T CA -0.702 61.400 62.100 0.002 0.000 1.033 207 T CB 0.230 69.098 68.868 0.001 0.000 1.010 207 T HN 0.543 nan 8.240 nan 0.000 0.469 208 R N 2.147 122.649 120.500 0.003 0.000 2.571 208 R HA 0.651 4.994 4.340 0.004 0.000 0.259 208 R C 1.796 178.098 176.300 0.003 0.000 1.226 208 R CA -0.091 56.011 56.100 0.004 0.000 1.157 208 R CB 0.244 30.546 30.300 0.004 0.000 1.220 208 R HN 0.650 nan 8.270 nan 0.000 0.605 209 A N 0.502 123.324 122.820 0.003 0.000 2.168 209 A HA -0.107 4.215 4.320 0.004 0.000 0.215 209 A C 0.921 178.507 177.584 0.002 0.000 1.152 209 A CA 1.228 53.267 52.037 0.003 0.000 0.716 209 A CB -0.276 18.726 19.000 0.003 0.000 0.794 209 A HN 0.608 nan 8.150 nan 0.000 0.465 210 D N -0.274 120.128 120.400 0.003 0.000 2.312 210 D HA -0.050 4.593 4.640 0.004 0.000 0.211 210 D C 0.730 177.031 176.300 0.002 0.000 0.964 210 D CA 0.781 54.782 54.000 0.002 0.000 0.877 210 D CB 0.038 40.840 40.800 0.003 0.000 0.924 210 D HN 0.363 nan 8.370 nan 0.000 0.515 211 K N -1.048 119.353 120.400 0.001 0.000 3.609 211 K HA -0.139 4.184 4.320 0.004 0.000 0.277 211 K C 0.532 177.133 176.600 0.000 0.000 1.196 211 K CA 0.778 57.065 56.287 0.001 0.000 1.022 211 K CB -2.118 30.382 32.500 -0.000 0.000 1.292 211 K HN 0.406 nan 8.250 nan 0.000 0.484 212 S N 1.112 116.813 115.700 0.001 0.000 2.617 212 S HA 0.589 5.062 4.470 0.004 0.000 0.259 212 S C 0.309 174.910 174.600 0.002 0.000 1.301 212 S CA 0.257 58.458 58.200 0.002 0.000 0.984 212 S CB 1.807 65.009 63.200 0.003 0.000 0.954 212 S HN 0.463 nan 8.310 nan 0.000 0.572 213 S N -0.961 114.740 115.700 0.002 0.000 2.552 213 S HA 0.599 5.072 4.470 0.004 0.000 0.272 213 S C -1.272 173.328 174.600 0.001 0.000 1.150 213 S CA -1.013 57.188 58.200 0.001 0.000 0.849 213 S CB 1.193 64.392 63.200 -0.001 0.000 1.113 213 S HN 0.796 nan 8.310 nan 0.000 0.458 214 T N 1.484 116.039 114.554 0.002 0.000 2.812 214 T HA 0.664 5.016 4.350 0.004 0.000 0.282 214 T C -1.060 173.637 174.700 -0.005 0.000 0.990 214 T CA -0.545 61.555 62.100 0.001 0.000 0.960 214 T CB 1.556 70.427 68.868 0.006 0.000 0.948 214 T HN 0.748 nan 8.240 nan 0.000 0.438 215 E N 2.313 122.504 120.200 -0.014 0.000 2.234 215 E HA 0.427 4.779 4.350 0.004 0.000 0.266 215 E C -1.238 175.327 176.600 -0.058 0.000 0.877 215 E CA -0.590 55.794 56.400 -0.027 0.000 0.758 215 E CB 1.470 31.156 29.700 -0.024 0.000 1.170 215 E HN 0.577 nan 8.360 nan 0.000 0.415 216 E N 2.933 123.075 120.200 -0.096 0.000 2.248 216 E HA 0.354 4.706 4.350 0.004 0.000 0.267 216 E C -1.165 175.255 176.600 -0.301 0.000 0.877 216 E CA -0.810 55.444 56.400 -0.244 0.000 0.759 216 E CB 2.247 31.728 29.700 -0.366 0.000 1.182 216 E HN 0.254 nan 8.360 nan 0.000 0.418 217 K N 1.880 122.068 120.400 -0.353 0.000 2.123 217 K HA 0.522 4.844 4.320 0.004 0.000 0.259 217 K C -1.033 175.288 176.600 -0.465 0.000 0.960 217 K CA -0.590 55.543 56.287 -0.257 0.000 0.872 217 K CB 1.121 33.550 32.500 -0.118 0.000 1.079 217 K HN 0.269 nan 8.250 nan 0.000 0.440 218 F N 1.677 121.589 119.950 -0.062 0.000 2.532 218 F HA 0.223 4.752 4.527 0.003 0.000 0.321 218 F C 0.757 176.531 175.800 -0.042 0.000 1.089 218 F CA -1.007 56.954 58.000 -0.065 0.000 0.926 218 F CB 1.255 40.201 39.000 -0.090 0.000 1.168 218 F HN 0.596 nan 8.300 nan 0.000 0.459 219 N N 1.510 120.299 118.700 0.148 0.000 2.328 219 N HA -0.007 4.736 4.740 0.004 0.000 0.277 219 N C 0.744 176.299 175.510 0.075 0.000 1.286 219 N CA -0.208 52.891 53.050 0.082 0.000 0.949 219 N CB 0.089 38.612 38.487 0.060 0.000 1.136 219 N HN 0.649 nan 8.380 nan 0.000 0.550 220 E N -1.216 119.014 120.200 0.050 0.000 2.515 220 E HA -0.150 4.203 4.350 0.004 0.000 0.201 220 E C 0.462 177.083 176.600 0.035 0.000 1.071 220 E CA 0.997 57.420 56.400 0.039 0.000 0.880 220 E CB -0.169 29.549 29.700 0.030 0.000 0.828 220 E HN 0.741 nan 8.360 nan 0.000 0.540 221 K N -0.420 120.005 120.400 0.042 0.000 2.402 221 K HA 0.162 4.485 4.320 0.004 0.000 0.204 221 K C 0.643 177.260 176.600 0.029 0.000 1.056 221 K CA 0.518 56.824 56.287 0.032 0.000 1.069 221 K CB 0.461 32.979 32.500 0.031 0.000 0.888 221 K HN 0.208 nan 8.250 nan 0.000 0.546 222 G N 1.315 110.141 108.800 0.042 0.000 2.175 222 G HA2 -0.241 3.722 3.960 0.004 0.000 0.244 222 G HA3 -0.241 3.722 3.960 0.004 0.000 0.244 222 G C -0.228 174.731 174.900 0.099 0.000 0.982 222 G CA 0.111 45.216 45.100 0.008 0.000 0.641 222 G HN 0.408 nan 8.290 nan 0.000 0.527 223 E N -0.432 119.857 120.200 0.147 0.000 2.314 223 E HA 0.558 4.910 4.350 0.004 0.000 0.262 223 E C 0.419 177.148 176.600 0.215 0.000 1.093 223 E CA -0.830 55.663 56.400 0.156 0.000 0.908 223 E CB 1.147 30.883 29.700 0.060 0.000 1.091 223 E HN 0.192 nan 8.360 nan 0.000 0.425 224 L N 1.951 123.172 121.223 -0.004 0.000 2.410 224 L HA -0.009 4.334 4.340 0.004 0.000 0.273 224 L C 0.908 177.652 176.870 -0.210 0.000 1.144 224 L CA 0.364 54.981 54.840 -0.371 0.000 0.863 224 L CB 0.601 42.259 42.059 -0.669 0.000 1.140 224 L HN 0.650 nan 8.230 nan 0.000 0.463 225 S N 1.822 117.428 115.700 -0.157 0.000 2.520 225 S HA 0.224 4.697 4.470 0.004 0.000 0.219 225 S C 0.237 174.902 174.600 0.107 0.000 1.028 225 S CA -0.443 57.771 58.200 0.023 0.000 0.921 225 S CB 0.709 63.909 63.200 0.000 0.000 0.844 225 S HN 0.686 nan 8.310 nan 0.000 0.495 226 E N 0.356 120.586 120.200 0.050 0.000 2.381 226 E HA 0.536 4.888 4.350 0.004 0.000 0.286 226 E C -1.837 174.786 176.600 0.038 0.000 0.960 226 E CA -0.360 56.080 56.400 0.067 0.000 0.793 226 E CB 1.753 31.444 29.700 -0.015 0.000 1.225 226 E HN 0.230 nan 8.360 nan 0.000 0.420 227 K N 3.243 123.709 120.400 0.110 0.000 2.541 227 K HA 0.405 4.728 4.320 0.004 0.000 0.250 227 K C -1.688 174.934 176.600 0.036 0.000 0.950 227 K CA -0.736 55.595 56.287 0.073 0.000 0.805 227 K CB 1.300 33.924 32.500 0.206 0.000 1.166 227 K HN 0.273 nan 8.250 nan 0.000 0.430 228 K N 6.421 126.824 120.400 0.005 0.000 2.559 228 K HA 0.342 4.665 4.320 0.004 0.000 0.249 228 K C -1.100 175.501 176.600 0.002 0.000 0.958 228 K CA -0.592 55.695 56.287 0.001 0.000 0.901 228 K CB 0.738 33.233 32.500 -0.008 0.000 1.124 228 K HN 0.589 nan 8.250 nan 0.000 0.437 229 I N 3.963 124.537 120.570 0.008 0.000 2.308 229 I HA 0.099 4.271 4.170 0.004 0.000 0.293 229 I C 0.111 176.231 176.117 0.004 0.000 1.078 229 I CA -0.238 61.066 61.300 0.007 0.000 1.292 229 I CB 1.349 39.357 38.000 0.012 0.000 1.423 229 I HN 0.472 nan 8.210 nan 0.000 0.493 230 T N 6.503 121.058 114.554 0.001 0.000 2.882 230 T HA 0.441 4.794 4.350 0.004 0.000 0.287 230 T C 0.237 174.938 174.700 0.002 0.000 0.992 230 T CA -0.479 61.621 62.100 0.000 0.000 1.076 230 T CB 0.912 69.778 68.868 -0.002 0.000 0.961 230 T HN 0.475 nan 8.240 nan 0.000 0.490 231 R N 0.788 121.289 120.500 0.002 0.000 2.720 231 R HA 0.619 4.962 4.340 0.004 0.000 0.272 231 R C 1.474 177.775 176.300 0.002 0.000 0.991 231 R CA -0.607 55.495 56.100 0.003 0.000 1.010 231 R CB 0.710 31.013 30.300 0.005 0.000 1.141 231 R HN 0.699 nan 8.270 nan 0.000 0.494 232 A N 1.301 124.123 122.820 0.003 0.000 1.986 232 A HA -0.180 4.143 4.320 0.004 0.000 0.220 232 A C 0.885 178.470 177.584 0.001 0.000 1.171 232 A CA 1.927 53.965 52.037 0.002 0.000 0.640 232 A CB -0.503 18.499 19.000 0.003 0.000 0.811 232 A HN 0.853 nan 8.150 nan 0.000 0.451 233 D N -1.115 119.286 120.400 0.002 0.000 2.504 233 D HA 0.043 4.686 4.640 0.004 0.000 0.243 233 D C 0.036 176.336 176.300 0.000 0.000 1.203 233 D CA 0.369 54.370 54.000 0.002 0.000 0.847 233 D CB -0.041 40.761 40.800 0.003 0.000 0.973 233 D HN 0.336 nan 8.370 nan 0.000 0.490 234 K N -0.874 119.526 120.400 -0.001 0.000 3.596 234 K HA -0.205 4.118 4.320 0.004 0.000 0.295 234 K C 0.585 177.183 176.600 -0.003 0.000 1.230 234 K CA 1.214 57.499 56.287 -0.003 0.000 1.029 234 K CB -2.582 29.915 32.500 -0.005 0.000 1.303 234 K HN 0.565 nan 8.250 nan 0.000 0.442 235 S N 1.218 116.917 115.700 -0.001 0.000 2.580 235 S HA 0.468 4.941 4.470 0.004 0.000 0.266 235 S C 0.440 175.040 174.600 -0.000 0.000 1.354 235 S CA 0.087 58.286 58.200 -0.001 0.000 1.008 235 S CB 1.622 64.824 63.200 0.003 0.000 0.898 235 S HN 0.535 nan 8.310 nan 0.000 0.555 236 S N -0.498 115.201 115.700 -0.000 0.000 2.547 236 S HA 0.684 5.156 4.470 0.004 0.000 0.270 236 S C -1.182 173.419 174.600 0.003 0.000 1.150 236 S CA -0.973 57.227 58.200 0.000 0.000 0.850 236 S CB 1.428 64.626 63.200 -0.004 0.000 1.118 236 S HN 0.770 nan 8.310 nan 0.000 0.461 237 T N 1.433 115.989 114.554 0.005 0.000 2.881 237 T HA 0.651 5.004 4.350 0.004 0.000 0.290 237 T C -1.342 173.359 174.700 0.001 0.000 1.000 237 T CA -0.543 61.561 62.100 0.007 0.000 0.978 237 T CB 1.621 70.496 68.868 0.011 0.000 0.997 237 T HN 0.734 nan 8.240 nan 0.000 0.443 238 E N 2.290 122.486 120.200 -0.006 0.000 2.256 238 E HA 0.383 4.735 4.350 0.004 0.000 0.268 238 E C -1.310 175.262 176.600 -0.046 0.000 0.877 238 E CA -0.554 55.837 56.400 -0.017 0.000 0.757 238 E CB 1.550 31.240 29.700 -0.017 0.000 1.183 238 E HN 0.585 nan 8.360 nan 0.000 0.418 239 E N 2.982 123.136 120.200 -0.077 0.000 2.210 239 E HA 0.328 4.681 4.350 0.004 0.000 0.266 239 E C -0.990 175.459 176.600 -0.252 0.000 0.883 239 E CA -0.755 55.514 56.400 -0.218 0.000 0.761 239 E CB 2.149 31.622 29.700 -0.379 0.000 1.156 239 E HN 0.193 nan 8.360 nan 0.000 0.412 240 K N 2.275 122.520 120.400 -0.258 0.000 2.143 240 K HA 0.406 4.729 4.320 0.004 0.000 0.272 240 K C -0.790 175.615 176.600 -0.325 0.000 1.001 240 K CA -0.363 55.824 56.287 -0.167 0.000 0.915 240 K CB 0.812 33.263 32.500 -0.082 0.000 1.047 240 K HN 0.303 nan 8.250 nan 0.000 0.458 241 F N 1.480 121.404 119.950 -0.044 0.000 2.523 241 F HA 0.248 4.776 4.527 0.003 0.000 0.329 241 F C 0.815 176.601 175.800 -0.024 0.000 1.061 241 F CA -0.768 57.211 58.000 -0.035 0.000 0.967 241 F CB 1.249 40.222 39.000 -0.045 0.000 1.218 241 F HN 0.599 nan 8.300 nan 0.000 0.480 242 N N -0.159 118.641 118.700 0.167 0.000 2.741 242 N HA 0.281 5.024 4.740 0.004 0.000 0.310 242 N C 0.353 175.916 175.510 0.088 0.000 1.295 242 N CA -0.690 52.414 53.050 0.090 0.000 0.893 242 N CB 0.264 38.779 38.487 0.047 0.000 1.247 242 N HN 0.433 nan 8.380 nan 0.000 0.596 243 E N 0.306 120.540 120.200 0.056 0.000 2.086 243 E HA -0.178 4.175 4.350 0.004 0.000 0.200 243 E C 0.827 177.456 176.600 0.049 0.000 1.012 243 E CA 1.891 58.319 56.400 0.046 0.000 0.812 243 E CB -0.310 29.409 29.700 0.032 0.000 0.743 243 E HN 0.623 nan 8.360 nan 0.000 0.453 244 K N -0.417 120.013 120.400 0.049 0.000 2.555 244 K HA 0.087 4.410 4.320 0.004 0.000 0.193 244 K C 0.875 177.517 176.600 0.071 0.000 1.032 244 K CA 0.482 56.798 56.287 0.048 0.000 1.004 244 K CB -0.015 32.508 32.500 0.037 0.000 0.804 244 K HN 0.318 nan 8.250 nan 0.000 0.496 245 G N 1.985 110.848 108.800 0.104 0.000 2.168 245 G HA2 -0.308 3.655 3.960 0.004 0.000 0.257 245 G HA3 -0.308 3.655 3.960 0.004 0.000 0.257 245 G C -0.251 174.811 174.900 0.269 0.000 0.997 245 G CA 0.390 45.586 45.100 0.159 0.000 0.708 245 G HN 0.437 nan 8.290 nan 0.000 0.520 246 E N -1.119 119.192 120.200 0.185 0.000 2.322 246 E HA 0.484 4.837 4.350 0.004 0.000 0.257 246 E C 0.324 176.937 176.600 0.022 0.000 1.155 246 E CA -0.795 55.678 56.400 0.120 0.000 0.936 246 E CB 1.276 30.998 29.700 0.037 0.000 1.130 246 E HN 0.055 nan 8.360 nan 0.000 0.465 247 V N 2.591 122.412 119.914 -0.155 0.000 2.356 247 V HA -0.049 4.073 4.120 0.004 0.000 0.258 247 V C 1.211 177.166 176.094 -0.232 0.000 1.065 247 V CA 0.430 62.483 62.300 -0.412 0.000 0.935 247 V CB 0.410 32.004 31.823 -0.382 0.000 1.061 247 V HN 0.765 nan 8.190 nan 0.000 0.484 248 S N 3.418 118.997 115.700 -0.201 0.000 2.446 248 S HA 0.144 4.616 4.470 0.004 0.000 0.225 248 S C 0.483 175.028 174.600 -0.092 0.000 1.016 248 S CA 0.088 58.226 58.200 -0.104 0.000 0.943 248 S CB 0.210 63.373 63.200 -0.062 0.000 0.786 248 S HN 0.751 nan 8.310 nan 0.000 0.508 249 E N -0.203 119.924 120.200 -0.123 0.000 2.383 249 E HA 0.576 4.928 4.350 0.004 0.000 0.275 249 E C -1.452 175.101 176.600 -0.079 0.000 0.918 249 E CA -0.723 55.638 56.400 -0.066 0.000 0.764 249 E CB 2.092 31.764 29.700 -0.046 0.000 1.252 249 E HN 0.113 nan 8.360 nan 0.000 0.449 250 K N 2.554 122.960 120.400 0.011 0.000 2.482 250 K HA 0.496 4.819 4.320 0.004 0.000 0.251 250 K C -1.549 175.103 176.600 0.087 0.000 0.936 250 K CA -0.549 55.756 56.287 0.030 0.000 0.791 250 K CB 1.134 33.660 32.500 0.043 0.000 1.213 250 K HN 0.498 nan 8.250 nan 0.000 0.428 251 I N 6.231 126.820 120.570 0.032 0.000 2.437 251 I HA 0.296 4.469 4.170 0.004 0.000 0.279 251 I C -0.192 175.936 176.117 0.018 0.000 1.028 251 I CA -0.596 60.710 61.300 0.010 0.000 1.142 251 I CB 1.213 39.201 38.000 -0.019 0.000 1.266 251 I HN 0.435 nan 8.210 nan 0.000 0.461 252 I N 5.636 126.228 120.570 0.037 0.000 2.363 252 I HA 0.138 4.310 4.170 0.004 0.000 0.292 252 I C 0.164 176.281 176.117 -0.000 0.000 1.075 252 I CA 0.179 61.499 61.300 0.033 0.000 1.333 252 I CB 0.308 38.352 38.000 0.073 0.000 1.415 252 I HN 0.474 nan 8.210 nan 0.000 0.502 253 T N 6.965 121.517 114.554 -0.004 0.000 2.744 253 T HA 0.369 4.722 4.350 0.004 0.000 0.291 253 T C 0.328 175.024 174.700 -0.007 0.000 0.957 253 T CA -0.637 61.455 62.100 -0.014 0.000 1.002 253 T CB 0.609 69.468 68.868 -0.016 0.000 0.919 253 T HN 0.468 nan 8.240 nan 0.000 0.468 254 R N 1.515 122.009 120.500 -0.010 0.000 2.560 254 R HA 0.496 4.839 4.340 0.004 0.000 0.270 254 R C 1.560 177.857 176.300 -0.006 0.000 1.074 254 R CA -0.538 55.560 56.100 -0.003 0.000 1.140 254 R CB 0.432 30.732 30.300 -0.002 0.000 1.073 254 R HN 0.703 nan 8.270 nan 0.000 0.527 255 A N 1.757 124.576 122.820 -0.001 0.000 1.972 255 A HA -0.209 4.114 4.320 0.004 0.000 0.219 255 A C 1.269 178.850 177.584 -0.006 0.000 1.169 255 A CA 2.038 54.074 52.037 -0.002 0.000 0.635 255 A CB -0.630 18.370 19.000 0.001 0.000 0.810 255 A HN 0.900 nan 8.150 nan 0.000 0.446 256 D N -2.784 117.613 120.400 -0.006 0.000 2.378 256 D HA 0.308 4.951 4.640 0.004 0.000 0.227 256 D C 1.190 177.479 176.300 -0.019 0.000 1.012 256 D CA 1.085 55.080 54.000 -0.009 0.000 0.905 256 D CB -0.078 40.719 40.800 -0.005 0.000 0.895 256 D HN 0.636 nan 8.370 nan 0.000 0.532 257 G N -0.286 108.500 108.800 -0.022 0.000 2.376 257 G HA2 -0.287 3.676 3.960 0.004 0.000 0.208 257 G HA3 -0.287 3.676 3.960 0.004 0.000 0.208 257 G C 0.767 175.641 174.900 -0.043 0.000 1.032 257 G CA 0.153 45.234 45.100 -0.031 0.000 0.641 257 G HN 0.698 nan 8.290 nan 0.000 0.503 258 T N -0.004 114.521 114.554 -0.050 0.000 2.689 258 T HA 0.630 4.983 4.350 0.004 0.000 0.308 258 T C 0.291 174.957 174.700 -0.058 0.000 1.021 258 T CA 0.889 62.948 62.100 -0.068 0.000 0.973 258 T CB 1.106 69.927 68.868 -0.078 0.000 1.113 258 T HN 1.439 nan 8.240 nan 0.000 0.522 259 R N -0.755 119.703 120.500 -0.071 0.000 2.709 259 R HA 0.491 4.834 4.340 0.004 0.000 0.270 259 R C -1.921 174.320 176.300 -0.098 0.000 1.038 259 R CA -0.989 55.071 56.100 -0.068 0.000 0.872 259 R CB 0.754 31.017 30.300 -0.063 0.000 1.259 259 R HN 0.574 nan 8.270 nan 0.000 0.473 260 L N 1.140 122.294 121.223 -0.114 0.000 2.325 260 L HA 0.443 4.786 4.340 0.004 0.000 0.279 260 L C -0.134 176.562 176.870 -0.290 0.000 1.054 260 L CA -0.358 54.341 54.840 -0.235 0.000 0.804 260 L CB 1.480 43.394 42.059 -0.241 0.000 1.200 260 L HN 0.606 nan 8.230 nan 0.000 0.436 261 E N 2.941 122.898 120.200 -0.404 0.000 2.279 261 E HA 0.268 4.620 4.350 0.004 0.000 0.252 261 E C -1.715 174.664 176.600 -0.368 0.000 0.894 261 E CA -0.485 55.745 56.400 -0.284 0.000 0.785 261 E CB 1.417 31.022 29.700 -0.158 0.000 1.237 261 E HN 0.345 nan 8.360 nan 0.000 0.418 262 Y N 1.637 121.912 120.300 -0.042 0.000 2.367 262 Y HA 0.233 4.785 4.550 0.004 0.000 0.342 262 Y C 0.920 176.791 175.900 -0.049 0.000 0.979 262 Y CA -0.536 57.538 58.100 -0.044 0.000 1.161 262 Y CB 1.305 39.735 38.460 -0.050 0.000 1.155 262 Y HN 0.318 nan 8.280 nan 0.000 0.503 263 T N -1.101 113.499 114.554 0.077 0.000 2.932 263 T HA 0.590 4.943 4.350 0.004 0.000 0.289 263 T C 0.715 175.430 174.700 0.026 0.000 1.039 263 T CA -0.499 61.619 62.100 0.029 0.000 1.024 263 T CB 1.628 70.497 68.868 0.000 0.000 1.090 263 T HN 1.106 nan 8.240 nan 0.000 0.496 264 G N 1.655 110.458 108.800 0.005 0.000 2.323 264 G HA2 -0.201 3.761 3.960 0.004 0.000 0.292 264 G HA3 -0.201 3.761 3.960 0.004 0.000 0.292 264 G C 0.048 174.946 174.900 -0.002 0.000 1.040 264 G CA 0.072 45.172 45.100 -0.000 0.000 0.942 264 G HN 0.999 nan 8.290 nan 0.000 0.506 265 I N -0.106 120.456 120.570 -0.012 0.000 2.598 265 I HA 0.152 4.325 4.170 0.004 0.000 0.284 265 I C 1.211 177.310 176.117 -0.031 0.000 1.140 265 I CA 0.248 61.532 61.300 -0.028 0.000 1.420 265 I CB 0.568 38.533 38.000 -0.058 0.000 1.387 265 I HN 0.174 nan 8.210 nan 0.000 0.553 266 K N 3.256 123.640 120.400 -0.027 0.000 2.761 266 K HA 0.317 4.640 4.320 0.004 0.000 0.286 266 K C 1.091 177.676 176.600 -0.026 0.000 1.019 266 K CA -0.565 55.709 56.287 -0.021 0.000 1.070 266 K CB 0.438 32.929 32.500 -0.015 0.000 1.387 266 K HN 0.448 nan 8.250 nan 0.000 0.509 267 S N 1.289 116.978 115.700 -0.018 0.000 2.425 267 S HA -0.101 4.371 4.470 0.004 0.000 0.225 267 S C 0.778 175.365 174.600 -0.022 0.000 1.024 267 S CA 1.087 59.277 58.200 -0.017 0.000 0.951 267 S CB -0.239 62.956 63.200 -0.008 0.000 0.796 267 S HN 0.679 nan 8.310 nan 0.000 0.498 268 D N 1.434 121.820 120.400 -0.022 0.000 2.395 268 D HA 0.199 4.842 4.640 0.004 0.000 0.250 268 D C 1.037 177.315 176.300 -0.036 0.000 1.203 268 D CA 0.381 54.367 54.000 -0.025 0.000 0.872 268 D CB -1.225 39.563 40.800 -0.020 0.000 0.941 268 D HN 0.274 nan 8.370 nan 0.000 0.504 269 G N 0.092 108.864 108.800 -0.047 0.000 2.305 269 G HA2 -0.245 3.718 3.960 0.004 0.000 0.287 269 G HA3 -0.245 3.718 3.960 0.004 0.000 0.287 269 G C 0.178 175.034 174.900 -0.072 0.000 1.036 269 G CA 0.657 45.715 45.100 -0.070 0.000 0.887 269 G HN 0.964 nan 8.290 nan 0.000 0.505 270 S N -1.291 114.378 115.700 -0.051 0.000 2.542 270 S HA 0.996 5.468 4.470 0.004 0.000 0.293 270 S C 0.179 174.767 174.600 -0.020 0.000 1.089 270 S CA 0.352 58.530 58.200 -0.036 0.000 0.961 270 S CB 3.171 66.358 63.200 -0.023 0.000 1.062 270 S HN 1.931 nan 8.310 nan 0.000 0.483 271 G N 1.200 110.005 108.800 0.007 0.000 2.489 271 G HA2 0.484 4.446 3.960 0.004 0.000 0.305 271 G HA3 0.484 4.446 3.960 0.004 0.000 0.305 271 G C -2.009 172.930 174.900 0.064 0.000 1.311 271 G CA -1.037 44.083 45.100 0.033 0.000 0.813 271 G HN 0.757 nan 8.290 nan 0.000 0.480 272 K N 0.078 120.516 120.400 0.063 0.000 2.205 272 K HA 0.661 4.983 4.320 0.004 0.000 0.279 272 K C -0.068 176.572 176.600 0.066 0.000 1.027 272 K CA -0.159 56.158 56.287 0.050 0.000 0.932 272 K CB 1.840 34.350 32.500 0.018 0.000 1.032 272 K HN 0.674 nan 8.250 nan 0.000 0.466 273 A N 3.058 125.897 122.820 0.032 0.000 2.340 273 A HA 0.553 4.876 4.320 0.004 0.000 0.331 273 A C -0.903 176.602 177.584 -0.133 0.000 1.140 273 A CA -0.643 51.343 52.037 -0.086 0.000 0.801 273 A CB 0.922 19.911 19.000 -0.020 0.000 1.234 273 A HN 0.705 nan 8.150 nan 0.000 0.469 274 K N 1.558 121.824 120.400 -0.223 0.000 2.652 274 K HA 0.285 4.608 4.320 0.004 0.000 0.249 274 K C -1.169 175.327 176.600 -0.173 0.000 0.986 274 K CA -0.149 56.051 56.287 -0.144 0.000 0.867 274 K CB 1.307 33.742 32.500 -0.108 0.000 1.201 274 K HN 0.823 nan 8.250 nan 0.000 0.450 275 E N 3.636 123.767 120.200 -0.116 0.000 2.200 275 E HA 0.239 4.591 4.350 0.004 0.000 0.283 275 E C -1.184 175.360 176.600 -0.093 0.000 1.015 275 E CA -0.737 55.600 56.400 -0.106 0.000 0.819 275 E CB 1.305 30.972 29.700 -0.055 0.000 1.081 275 E HN 0.256 nan 8.360 nan 0.000 0.397 276 V N 6.576 126.421 119.914 -0.115 0.000 2.347 276 V HA 0.294 4.416 4.120 0.004 0.000 0.280 276 V C -0.283 175.697 176.094 -0.189 0.000 1.021 276 V CA -0.464 61.756 62.300 -0.133 0.000 0.847 276 V CB 0.843 32.603 31.823 -0.106 0.000 0.990 276 V HN 0.601 nan 8.190 nan 0.000 0.444 277 L N 3.687 124.711 121.223 -0.332 0.000 2.286 277 L HA 0.589 4.931 4.340 0.004 0.000 0.265 277 L C 0.130 176.756 176.870 -0.407 0.000 1.012 277 L CA -1.008 53.565 54.840 -0.445 0.000 0.818 277 L CB 0.938 42.534 42.059 -0.772 0.000 1.337 277 L HN 0.380 nan 8.230 nan 0.000 0.438 278 K N 0.805 121.030 120.400 -0.292 0.000 2.245 278 K HA 0.418 4.741 4.320 0.004 0.000 0.281 278 K C 0.603 177.109 176.600 -0.157 0.000 1.079 278 K CA 1.177 57.362 56.287 -0.170 0.000 1.000 278 K CB -0.580 31.865 32.500 -0.093 0.000 1.038 278 K HN 0.695 nan 8.250 nan 0.000 0.430 279 G N 2.975 111.706 108.800 -0.115 0.000 3.102 279 G HA2 -0.253 3.710 3.960 0.004 0.000 0.200 279 G HA3 -0.253 3.710 3.960 0.004 0.000 0.200 279 G C -0.560 174.363 174.900 0.039 0.000 1.685 279 G CA -0.014 45.089 45.100 0.005 0.000 1.299 279 G HN 0.615 nan 8.290 nan 0.000 0.576 280 Y N -0.521 119.771 120.300 -0.012 0.000 2.772 280 Y HA 0.878 5.431 4.550 0.004 0.000 0.324 280 Y C -0.135 175.757 175.900 -0.013 0.000 1.169 280 Y CA -1.519 56.574 58.100 -0.011 0.000 1.198 280 Y CB 1.343 39.797 38.460 -0.009 0.000 1.402 280 Y HN 0.455 nan 8.280 nan 0.000 0.577 281 V N 2.003 122.026 119.914 0.181 0.000 2.686 281 V HA 0.373 4.495 4.120 0.004 0.000 0.306 281 V C -0.743 175.445 176.094 0.157 0.000 1.065 281 V CA -0.882 61.459 62.300 0.068 0.000 0.894 281 V CB 1.771 33.608 31.823 0.023 0.000 1.004 281 V HN 0.657 nan 8.190 nan 0.000 0.424 282 L N 4.154 125.445 121.223 0.114 0.000 2.309 282 L HA 0.631 4.974 4.340 0.004 0.000 0.282 282 L C 0.044 176.933 176.870 0.032 0.000 1.036 282 L CA -0.307 54.597 54.840 0.106 0.000 0.806 282 L CB 1.707 43.848 42.059 0.136 0.000 1.220 282 L HN 0.629 nan 8.230 nan 0.000 0.429 283 E N 1.040 121.254 120.200 0.023 0.000 2.263 283 E HA 0.797 5.149 4.350 0.004 0.000 0.264 283 E C -0.289 176.309 176.600 -0.004 0.000 0.923 283 E CA -0.572 55.827 56.400 -0.002 0.000 0.802 283 E CB 2.648 32.349 29.700 0.001 0.000 1.228 283 E HN 0.748 nan 8.360 nan 0.000 0.417 284 G N 0.244 109.038 108.800 -0.010 0.000 2.393 284 G HA2 0.303 4.266 3.960 0.004 0.000 0.264 284 G HA3 0.303 4.266 3.960 0.004 0.000 0.264 284 G C -1.095 173.810 174.900 0.009 0.000 1.221 284 G CA -0.313 44.786 45.100 -0.002 0.000 0.912 284 G HN 0.519 nan 8.290 nan 0.000 0.483 285 T N -1.338 113.229 114.554 0.022 0.000 2.930 285 T HA 0.765 5.118 4.350 0.004 0.000 0.290 285 T C -0.827 173.916 174.700 0.071 0.000 1.052 285 T CA -0.799 61.323 62.100 0.036 0.000 1.017 285 T CB 2.165 71.043 68.868 0.017 0.000 1.137 285 T HN 1.036 nan 8.240 nan 0.000 0.511 286 L N 2.515 123.784 121.223 0.078 0.000 2.385 286 L HA 0.716 5.059 4.340 0.004 0.000 0.273 286 L C -0.640 176.232 176.870 0.004 0.000 0.990 286 L CA -0.370 54.515 54.840 0.075 0.000 0.821 286 L CB 1.754 43.890 42.059 0.128 0.000 1.279 286 L HN 1.216 nan 8.230 nan 0.000 0.412 287 T N 0.728 115.270 114.554 -0.021 0.000 2.916 287 T HA 0.604 4.957 4.350 0.004 0.000 0.292 287 T C 1.101 175.764 174.700 -0.062 0.000 1.055 287 T CA -0.035 62.043 62.100 -0.038 0.000 1.009 287 T CB 1.836 70.688 68.868 -0.027 0.000 1.118 287 T HN 0.663 nan 8.240 nan 0.000 0.497 288 A N 1.528 124.310 122.820 -0.063 0.000 1.896 288 A HA -0.241 4.082 4.320 0.004 0.000 0.220 288 A C 2.076 179.619 177.584 -0.069 0.000 1.206 288 A CA 2.556 54.549 52.037 -0.074 0.000 0.647 288 A CB -1.413 17.554 19.000 -0.055 0.000 0.828 288 A HN 1.060 nan 8.150 nan 0.000 0.455 289 E N 0.743 120.913 120.200 -0.050 0.000 2.002 289 E HA -0.184 4.169 4.350 0.004 0.000 0.205 289 E C 0.840 177.413 176.600 -0.046 0.000 1.020 289 E CA 1.303 57.677 56.400 -0.043 0.000 0.856 289 E CB -0.426 29.253 29.700 -0.034 0.000 0.788 289 E HN 0.735 nan 8.360 nan 0.000 0.477 290 K N 0.168 120.544 120.400 -0.039 0.000 2.385 290 K HA 0.408 4.731 4.320 0.004 0.000 0.248 290 K C -1.227 175.369 176.600 -0.008 0.000 0.955 290 K CA -0.785 55.484 56.287 -0.030 0.000 0.816 290 K CB 2.100 34.578 32.500 -0.037 0.000 1.250 290 K HN -0.107 nan 8.250 nan 0.000 0.434 291 T N 1.973 116.542 114.554 0.025 0.000 2.771 291 T HA 0.214 4.566 4.350 0.004 0.000 0.291 291 T C -0.670 174.044 174.700 0.023 0.000 0.954 291 T CA -0.268 61.882 62.100 0.083 0.000 1.045 291 T CB 0.920 69.904 68.868 0.194 0.000 0.917 291 T HN 0.526 nan 8.240 nan 0.000 0.484 292 T N 4.941 119.504 114.554 0.014 0.000 2.772 292 T HA 0.463 4.816 4.350 0.004 0.000 0.288 292 T C -0.097 174.595 174.700 -0.014 0.000 0.994 292 T CA -0.583 61.505 62.100 -0.020 0.000 0.951 292 T CB 0.261 69.113 68.868 -0.027 0.000 0.933 292 T HN 0.348 nan 8.240 nan 0.000 0.447 293 L N 3.811 125.018 121.223 -0.027 0.000 2.280 293 L HA 0.603 4.945 4.340 0.004 0.000 0.287 293 L C -0.220 176.643 176.870 -0.012 0.000 1.023 293 L CA -0.893 53.938 54.840 -0.013 0.000 0.819 293 L CB 1.306 43.362 42.059 -0.004 0.000 1.212 293 L HN 0.323 nan 8.230 nan 0.000 0.420 294 V N 4.084 123.995 119.914 -0.004 0.000 2.630 294 V HA 0.555 4.678 4.120 0.004 0.000 0.305 294 V C -0.480 175.619 176.094 0.009 0.000 1.046 294 V CA -0.595 61.703 62.300 -0.004 0.000 0.934 294 V CB 2.574 34.392 31.823 -0.008 0.000 1.003 294 V HN 0.460 nan 8.190 nan 0.000 0.451 295 V N 5.837 125.757 119.914 0.010 0.000 2.569 295 V HA 0.620 4.743 4.120 0.004 0.000 0.301 295 V C -0.724 175.372 176.094 0.004 0.000 1.044 295 V CA -0.584 61.722 62.300 0.010 0.000 0.874 295 V CB 1.754 33.584 31.823 0.013 0.000 1.002 295 V HN 0.896 nan 8.190 nan 0.000 0.424 296 K N 4.319 124.720 120.400 0.001 0.000 2.164 296 K HA 0.744 5.066 4.320 0.004 0.000 0.258 296 K C -1.208 175.391 176.600 -0.002 0.000 0.951 296 K CA -0.686 55.601 56.287 -0.000 0.000 0.844 296 K CB 2.343 34.843 32.500 -0.001 0.000 1.099 296 K HN 0.760 nan 8.250 nan 0.000 0.435 297 E N 1.007 121.206 120.200 -0.001 0.000 2.317 297 E HA 0.316 4.669 4.350 0.004 0.000 0.270 297 E C 0.083 176.683 176.600 -0.001 0.000 0.899 297 E CA 0.266 56.664 56.400 -0.002 0.000 0.814 297 E CB 1.041 30.738 29.700 -0.004 0.000 1.296 297 E HN 0.721 nan 8.360 nan 0.000 0.404 298 G N 3.313 112.112 108.800 -0.001 0.000 2.651 298 G HA2 -0.429 3.534 3.960 0.004 0.000 0.315 298 G HA3 -0.429 3.534 3.960 0.004 0.000 0.315 298 G C 1.021 175.920 174.900 -0.000 0.000 1.258 298 G CA 1.091 46.191 45.100 -0.001 0.000 1.002 298 G HN 1.039 nan 8.290 nan 0.000 0.551 299 T N -1.263 113.291 114.554 0.001 0.000 3.088 299 T HA 0.406 4.758 4.350 0.004 0.000 0.259 299 T C 1.039 175.740 174.700 0.001 0.000 1.122 299 T CA 0.929 63.030 62.100 0.001 0.000 1.095 299 T CB 0.156 69.024 68.868 0.001 0.000 0.930 299 T HN 0.861 nan 8.240 nan 0.000 0.508 300 V N 3.340 123.256 119.914 0.003 0.000 2.488 300 V HA 0.468 4.591 4.120 0.004 0.000 0.277 300 V C 0.637 176.734 176.094 0.004 0.000 1.046 300 V CA -0.424 61.879 62.300 0.006 0.000 0.986 300 V CB 0.748 32.577 31.823 0.010 0.000 0.989 300 V HN 0.627 nan 8.190 nan 0.000 0.475 301 T N 4.725 119.281 114.554 0.003 0.000 2.815 301 T HA 0.593 4.946 4.350 0.004 0.000 0.289 301 T C -0.881 173.819 174.700 0.001 0.000 1.000 301 T CA -0.637 61.463 62.100 0.000 0.000 0.958 301 T CB 1.084 69.949 68.868 -0.006 0.000 0.944 301 T HN 0.409 nan 8.240 nan 0.000 0.442 302 L N 3.793 125.022 121.223 0.009 0.000 2.395 302 L HA 0.722 5.065 4.340 0.004 0.000 0.269 302 L C -0.288 176.574 176.870 -0.014 0.000 1.133 302 L CA 0.407 55.256 54.840 0.015 0.000 0.812 302 L CB 1.567 43.660 42.059 0.055 0.000 1.125 302 L HN 0.800 nan 8.230 nan 0.000 0.452 303 S N 4.276 119.939 115.700 -0.060 0.000 2.746 303 S HA 0.331 4.804 4.470 0.004 0.000 0.273 303 S C -0.697 173.791 174.600 -0.186 0.000 1.172 303 S CA -0.724 57.417 58.200 -0.098 0.000 1.116 303 S CB 0.723 63.865 63.200 -0.097 0.000 1.057 303 S HN 0.557 nan 8.310 nan 0.000 0.483 304 K N 3.384 123.692 120.400 -0.154 0.000 2.316 304 K HA 0.209 4.532 4.320 0.004 0.000 0.289 304 K C -0.752 175.731 176.600 -0.195 0.000 1.070 304 K CA -0.279 55.869 56.287 -0.232 0.000 0.928 304 K CB 0.218 32.657 32.500 -0.103 0.000 1.039 304 K HN 0.448 nan 8.250 nan 0.000 0.480 305 N N 4.781 123.320 118.700 -0.268 0.000 2.400 305 N HA 0.366 5.109 4.740 0.004 0.000 0.288 305 N C -0.608 174.814 175.510 -0.146 0.000 1.024 305 N CA -0.350 52.590 53.050 -0.184 0.000 0.894 305 N CB 1.398 39.763 38.487 -0.202 0.000 1.173 305 N HN 0.464 nan 8.380 nan 0.000 0.487 306 I N 1.000 121.529 120.570 -0.067 0.000 2.406 306 I HA 0.189 4.361 4.170 0.004 0.000 0.290 306 I C 0.939 177.045 176.117 -0.019 0.000 0.999 306 I CA -0.666 60.616 61.300 -0.029 0.000 1.124 306 I CB 1.652 39.665 38.000 0.022 0.000 1.289 306 I HN 0.475 nan 8.210 nan 0.000 0.441 307 S N 4.720 120.408 115.700 -0.020 0.000 2.626 307 S HA 0.164 4.637 4.470 0.004 0.000 0.257 307 S C 1.044 175.635 174.600 -0.016 0.000 1.288 307 S CA -0.361 57.827 58.200 -0.020 0.000 0.980 307 S CB 1.162 64.352 63.200 -0.015 0.000 0.975 307 S HN 0.666 nan 8.310 nan 0.000 0.577 308 K N 0.896 121.280 120.400 -0.026 0.000 2.097 308 K HA -0.090 4.233 4.320 0.004 0.000 0.206 308 K C 2.329 178.917 176.600 -0.020 0.000 1.049 308 K CA 1.914 58.180 56.287 -0.035 0.000 0.933 308 K CB -0.929 31.547 32.500 -0.040 0.000 0.717 308 K HN 0.746 nan 8.250 nan 0.000 0.442 309 S N -1.629 114.066 115.700 -0.009 0.000 2.423 309 S HA 0.047 4.519 4.470 0.004 0.000 0.231 309 S C 1.485 176.092 174.600 0.010 0.000 1.014 309 S CA 0.804 59.004 58.200 0.001 0.000 0.965 309 S CB -0.268 62.935 63.200 0.005 0.000 0.785 309 S HN 0.518 nan 8.310 nan 0.000 0.495 310 G N 0.605 109.414 108.800 0.014 0.000 2.159 310 G HA2 -0.191 3.772 3.960 0.004 0.000 0.170 310 G HA3 -0.191 3.772 3.960 0.004 0.000 0.170 310 G C -0.308 174.610 174.900 0.030 0.000 1.007 310 G CA -0.023 45.093 45.100 0.027 0.000 0.672 310 G HN 0.632 nan 8.290 nan 0.000 0.507 311 E N 0.987 121.202 120.200 0.026 0.000 2.105 311 E HA 0.470 4.823 4.350 0.004 0.000 0.285 311 E C 0.698 177.312 176.600 0.024 0.000 1.055 311 E CA -0.507 55.916 56.400 0.040 0.000 0.843 311 E CB 1.239 30.966 29.700 0.045 0.000 1.067 311 E HN 0.298 nan 8.360 nan 0.000 0.398 312 V N 4.480 124.417 119.914 0.039 0.000 2.843 312 V HA 0.195 4.318 4.120 0.004 0.000 0.305 312 V C -0.392 175.645 176.094 -0.095 0.000 1.065 312 V CA 0.710 62.993 62.300 -0.027 0.000 1.116 312 V CB 1.139 32.975 31.823 0.022 0.000 0.968 312 V HN 0.780 nan 8.190 nan 0.000 0.487 313 S N 5.053 120.513 115.700 -0.401 0.000 2.541 313 S HA 0.775 5.248 4.470 0.004 0.000 0.271 313 S C -1.301 172.521 174.600 -1.296 0.000 1.133 313 S CA -0.732 56.921 58.200 -0.912 0.000 0.876 313 S CB 1.796 64.669 63.200 -0.545 0.000 1.105 313 S HN 0.787 nan 8.310 nan 0.000 0.470 314 V N 2.415 121.070 119.914 -2.098 0.000 2.735 314 V HA 0.748 4.870 4.120 0.004 0.000 0.310 314 V C -0.753 174.940 176.094 -0.667 0.000 1.061 314 V CA -0.528 61.043 62.300 -1.215 0.000 0.913 314 V CB 1.798 32.852 31.823 -1.281 0.000 1.005 314 V HN 1.078 nan 8.190 nan 0.000 0.428 315 E N 4.518 124.514 120.200 -0.339 0.000 2.367 315 E HA 0.709 5.061 4.350 0.004 0.000 0.273 315 E C -1.754 174.806 176.600 -0.065 0.000 0.903 315 E CA -0.899 55.411 56.400 -0.149 0.000 0.764 315 E CB 3.247 32.865 29.700 -0.137 0.000 1.252 315 E HN 0.524 nan 8.360 nan 0.000 0.446 316 L N 2.321 123.539 121.223 -0.009 0.000 2.381 316 L HA 0.528 4.871 4.340 0.004 0.000 0.274 316 L C -1.584 175.290 176.870 0.007 0.000 0.988 316 L CA -0.607 54.239 54.840 0.010 0.000 0.824 316 L CB 1.745 43.831 42.059 0.044 0.000 1.263 316 L HN 0.749 nan 8.230 nan 0.000 0.410 317 N N 2.176 120.876 118.700 0.000 0.000 2.272 317 N HA 0.486 5.229 4.740 0.004 0.000 0.305 317 N C -1.888 173.624 175.510 0.003 0.000 1.103 317 N CA -0.467 52.583 53.050 -0.001 0.000 0.791 317 N CB 2.022 40.504 38.487 -0.008 0.000 1.356 317 N HN 0.521 nan 8.380 nan 0.000 0.486 318 D N 0.757 121.158 120.400 0.003 0.000 2.788 318 D HA 0.321 4.964 4.640 0.004 0.000 0.247 318 D C -0.009 176.292 176.300 0.001 0.000 1.236 318 D CA -0.375 53.627 54.000 0.003 0.000 0.898 318 D CB 1.736 42.539 40.800 0.006 0.000 1.401 318 D HN 0.588 nan 8.370 nan 0.000 0.549 319 T N 1.241 115.795 114.554 0.000 0.000 3.035 319 T HA -0.068 4.285 4.350 0.004 0.000 0.268 319 T C 0.554 175.254 174.700 -0.000 0.000 1.109 319 T CA 0.109 62.209 62.100 -0.001 0.000 1.119 319 T CB -0.209 68.658 68.868 -0.001 0.000 0.900 319 T HN 0.365 nan 8.240 nan 0.000 0.503 320 D N 1.872 122.273 120.400 0.001 0.000 2.520 320 D HA 0.007 4.650 4.640 0.004 0.000 0.243 320 D C 0.336 176.636 176.300 0.000 0.000 1.160 320 D CA 0.210 54.210 54.000 0.001 0.000 0.877 320 D CB 0.420 41.221 40.800 0.001 0.000 1.150 320 D HN 0.017 nan 8.370 nan 0.000 0.494 321 S N 1.807 117.507 115.700 -0.000 0.000 2.743 321 S HA 0.039 4.512 4.470 0.004 0.000 0.230 321 S C 0.393 174.992 174.600 -0.001 0.000 0.950 321 S CA -0.343 57.857 58.200 -0.001 0.000 0.976 321 S CB -0.041 63.159 63.200 -0.001 0.000 0.779 321 S HN 0.372 nan 8.310 nan 0.000 0.487 322 S N 1.185 116.885 115.700 -0.001 0.000 2.667 322 S HA 0.605 5.078 4.470 0.004 0.000 0.304 322 S C 1.078 175.677 174.600 -0.001 0.000 1.135 322 S CA -0.489 57.710 58.200 -0.001 0.000 1.125 322 S CB 0.725 63.925 63.200 -0.000 0.000 0.996 322 S HN 0.332 nan 8.310 nan 0.000 0.474 323 A N 4.994 127.813 122.820 -0.002 0.000 1.903 323 A HA -0.062 4.261 4.320 0.004 0.000 0.219 323 A C 2.299 179.881 177.584 -0.003 0.000 1.191 323 A CA 2.177 54.212 52.037 -0.002 0.000 0.638 323 A CB -1.266 17.732 19.000 -0.003 0.000 0.823 323 A HN 1.324 nan 8.150 nan 0.000 0.451 324 A N -1.219 121.600 122.820 -0.002 0.000 2.121 324 A HA 0.058 4.380 4.320 0.004 0.000 0.218 324 A C 2.018 179.601 177.584 -0.002 0.000 1.154 324 A CA 2.173 54.208 52.037 -0.003 0.000 0.679 324 A CB -0.698 18.301 19.000 -0.002 0.000 0.795 324 A HN 0.853 nan 8.150 nan 0.000 0.458 325 T N -4.098 110.456 114.554 -0.001 0.000 3.004 325 T HA 0.251 4.604 4.350 0.004 0.000 0.266 325 T C 0.559 175.260 174.700 0.002 0.000 0.986 325 T CA -0.183 61.917 62.100 0.001 0.000 0.902 325 T CB -0.114 68.755 68.868 0.001 0.000 1.118 325 T HN 0.279 nan 8.240 nan 0.000 0.522 326 K N 2.173 122.573 120.400 0.001 0.000 2.416 326 K HA 0.188 4.510 4.320 0.004 0.000 0.283 326 K C -0.602 176.000 176.600 0.004 0.000 1.037 326 K CA 0.003 56.291 56.287 0.002 0.000 0.995 326 K CB 0.424 32.924 32.500 0.001 0.000 0.938 326 K HN 0.161 nan 8.250 nan 0.000 0.475 327 K N 2.357 122.761 120.400 0.007 0.000 2.201 327 K HA 0.159 4.481 4.320 0.004 0.000 0.278 327 K C -0.350 176.258 176.600 0.014 0.000 1.027 327 K CA -0.330 55.963 56.287 0.011 0.000 0.909 327 K CB 1.529 34.039 32.500 0.017 0.000 1.062 327 K HN 0.710 nan 8.250 nan 0.000 0.465 328 T N -1.190 113.372 114.554 0.015 0.000 2.907 328 T HA 0.862 5.215 4.350 0.004 0.000 0.290 328 T C -0.976 173.744 174.700 0.033 0.000 1.066 328 T CA -1.093 61.020 62.100 0.020 0.000 1.012 328 T CB 1.953 70.829 68.868 0.013 0.000 1.184 328 T HN 0.501 nan 8.240 nan 0.000 0.522 329 A N 0.266 123.115 122.820 0.049 0.000 2.547 329 A HA 0.884 5.207 4.320 0.004 0.000 0.297 329 A C -0.473 177.168 177.584 0.095 0.000 1.056 329 A CA -0.687 51.396 52.037 0.077 0.000 0.688 329 A CB 1.223 20.287 19.000 0.107 0.000 1.282 329 A HN 1.555 nan 8.150 nan 0.000 0.400 330 A N 1.665 124.548 122.820 0.105 0.000 2.312 330 A HA 0.704 5.027 4.320 0.004 0.000 0.328 330 A C -0.578 177.135 177.584 0.215 0.000 1.158 330 A CA -0.452 51.660 52.037 0.125 0.000 0.821 330 A CB 0.729 19.770 19.000 0.069 0.000 1.170 330 A HN 1.347 nan 8.150 nan 0.000 0.490 331 W N 2.953 124.260 121.300 0.013 0.000 2.376 331 W HA 0.391 5.054 4.660 0.005 0.000 0.312 331 W C -1.035 175.494 176.519 0.017 0.000 1.060 331 W CA -0.558 56.794 57.345 0.011 0.000 1.221 331 W CB 1.039 30.486 29.460 -0.021 0.000 1.281 331 W HN 0.813 nan 8.180 nan 0.000 0.456 332 N N 3.099 121.418 118.700 -0.636 0.000 2.678 332 N HA 0.015 4.758 4.740 0.004 0.000 0.231 332 N C 1.239 176.193 175.510 -0.926 0.000 1.038 332 N CA 0.110 52.810 53.050 -0.582 0.000 0.932 332 N CB 1.043 39.343 38.487 -0.313 0.000 1.176 332 N HN 0.357 nan 8.380 nan 0.000 0.511 333 S N 1.123 116.360 115.700 -0.772 0.000 2.442 333 S HA -0.104 4.368 4.470 0.004 0.000 0.236 333 S C 1.950 176.427 174.600 -0.204 0.000 1.007 333 S CA 0.949 58.916 58.200 -0.389 0.000 0.965 333 S CB -0.317 62.965 63.200 0.137 0.000 0.773 333 S HN 0.544 nan 8.310 nan 0.000 0.504 334 G N 1.514 110.205 108.800 -0.180 0.000 2.471 334 G HA2 -0.003 3.960 3.960 0.004 0.000 0.219 334 G HA3 -0.003 3.960 3.960 0.004 0.000 0.219 334 G C 1.264 176.097 174.900 -0.112 0.000 1.125 334 G CA 1.156 46.194 45.100 -0.103 0.000 0.775 334 G HN 0.739 nan 8.290 nan 0.000 0.548 335 T N -3.559 110.885 114.554 -0.183 0.000 3.200 335 T HA 0.388 4.741 4.350 0.004 0.000 0.284 335 T C 1.200 175.792 174.700 -0.180 0.000 1.009 335 T CA 0.640 62.656 62.100 -0.141 0.000 0.907 335 T CB 0.360 69.155 68.868 -0.121 0.000 1.120 335 T HN 0.059 nan 8.240 nan 0.000 0.534 336 S N 0.957 116.479 115.700 -0.297 0.000 3.179 336 S HA -0.206 4.266 4.470 0.004 0.000 0.318 336 S C 0.729 175.124 174.600 -0.341 0.000 1.261 336 S CA 1.497 59.506 58.200 -0.318 0.000 1.003 336 S CB -1.924 61.348 63.200 0.119 0.000 1.094 336 S HN 1.025 nan 8.310 nan 0.000 0.661 337 T N 0.441 114.777 114.554 -0.362 0.000 2.909 337 T HA 0.593 4.946 4.350 0.004 0.000 0.289 337 T C -0.444 174.190 174.700 -0.110 0.000 1.005 337 T CA -0.596 61.442 62.100 -0.103 0.000 1.084 337 T CB 1.002 69.843 68.868 -0.045 0.000 0.975 337 T HN 0.333 nan 8.240 nan 0.000 0.509 338 L N 4.461 125.844 121.223 0.267 0.000 2.356 338 L HA 0.716 5.058 4.340 0.004 0.000 0.277 338 L C -0.032 176.985 176.870 0.245 0.000 0.996 338 L CA -0.265 54.797 54.840 0.369 0.000 0.822 338 L CB 2.143 44.580 42.059 0.631 0.000 1.256 338 L HN 0.889 nan 8.230 nan 0.000 0.413 339 T N 3.421 118.084 114.554 0.182 0.000 2.797 339 T HA 0.664 5.017 4.350 0.004 0.000 0.279 339 T C -0.104 174.665 174.700 0.115 0.000 0.991 339 T CA -0.510 61.687 62.100 0.163 0.000 0.979 339 T CB 0.633 69.576 68.868 0.124 0.000 0.943 339 T HN 0.497 nan 8.240 nan 0.000 0.444 340 I N 2.827 123.461 120.570 0.107 0.000 2.498 340 I HA 0.450 4.623 4.170 0.004 0.000 0.301 340 I C 0.407 176.530 176.117 0.009 0.000 0.984 340 I CA -0.740 60.600 61.300 0.066 0.000 1.204 340 I CB 2.068 40.115 38.000 0.079 0.000 1.362 340 I HN 0.679 nan 8.210 nan 0.000 0.471 341 T N 4.429 118.979 114.554 -0.005 0.000 2.876 341 T HA 0.610 4.963 4.350 0.004 0.000 0.289 341 T C -0.718 173.972 174.700 -0.016 0.000 1.014 341 T CA -0.478 61.601 62.100 -0.036 0.000 0.986 341 T CB 2.237 71.077 68.868 -0.047 0.000 1.021 341 T HN 0.203 nan 8.240 nan 0.000 0.458 342 V N 3.059 122.961 119.914 -0.020 0.000 2.789 342 V HA 0.486 4.609 4.120 0.004 0.000 0.311 342 V C 0.097 176.182 176.094 -0.016 0.000 1.073 342 V CA -1.004 61.289 62.300 -0.010 0.000 0.921 342 V CB 1.762 33.584 31.823 -0.002 0.000 1.009 342 V HN 1.011 nan 8.190 nan 0.000 0.426 343 N N 2.935 121.628 118.700 -0.012 0.000 2.669 343 N HA -0.224 4.518 4.740 0.004 0.000 0.266 343 N C 0.722 176.220 175.510 -0.019 0.000 1.024 343 N CA 1.194 54.237 53.050 -0.012 0.000 0.766 343 N CB -0.750 37.732 38.487 -0.009 0.000 0.898 343 N HN 0.930 nan 8.380 nan 0.000 0.548 344 S N -1.966 113.720 115.700 -0.023 0.000 3.143 344 S HA -0.280 4.193 4.470 0.004 0.000 0.291 344 S C 0.006 174.577 174.600 -0.049 0.000 1.294 344 S CA 1.638 59.819 58.200 -0.031 0.000 1.115 344 S CB -0.677 62.508 63.200 -0.024 0.000 1.318 344 S HN 0.717 nan 8.310 nan 0.000 0.685 345 K N 1.010 121.377 120.400 -0.055 0.000 2.376 345 K HA 0.348 4.671 4.320 0.004 0.000 0.257 345 K C -0.452 176.072 176.600 -0.127 0.000 0.939 345 K CA -0.694 55.545 56.287 -0.080 0.000 0.809 345 K CB 1.298 33.769 32.500 -0.048 0.000 1.121 345 K HN 0.093 nan 8.250 nan 0.000 0.425 346 K N 1.524 121.774 120.400 -0.249 0.000 2.447 346 K HA -0.048 4.275 4.320 0.004 0.000 0.281 346 K C 1.103 177.559 176.600 -0.240 0.000 1.031 346 K CA 0.270 56.307 56.287 -0.416 0.000 1.019 346 K CB 0.546 32.410 32.500 -1.060 0.000 0.918 346 K HN 0.720 nan 8.250 nan 0.000 0.476 347 T N 0.789 115.315 114.554 -0.047 0.000 2.980 347 T HA 0.057 4.410 4.350 0.004 0.000 0.239 347 T C 0.129 174.993 174.700 0.273 0.000 1.011 347 T CA 0.187 62.346 62.100 0.099 0.000 1.171 347 T CB 0.200 69.104 68.868 0.060 0.000 0.873 347 T HN 0.439 nan 8.240 nan 0.000 0.431 348 K N 0.687 121.257 120.400 0.283 0.000 2.508 348 K HA 0.612 4.935 4.320 0.004 0.000 0.260 348 K C -2.226 174.533 176.600 0.265 0.000 0.949 348 K CA -0.881 55.556 56.287 0.249 0.000 0.834 348 K CB 2.016 34.583 32.500 0.112 0.000 1.365 348 K HN -0.083 nan 8.250 nan 0.000 0.437 349 D N 1.766 122.251 120.400 0.141 0.000 2.303 349 D HA 0.298 4.941 4.640 0.004 0.000 0.236 349 D C -0.942 175.390 176.300 0.055 0.000 1.068 349 D CA -0.311 53.760 54.000 0.118 0.000 0.830 349 D CB 0.975 41.795 40.800 0.033 0.000 1.109 349 D HN 0.270 nan 8.370 nan 0.000 0.496 350 L N 3.097 124.381 121.223 0.101 0.000 2.259 350 L HA 0.364 4.707 4.340 0.004 0.000 0.288 350 L C -0.384 176.500 176.870 0.023 0.000 1.051 350 L CA -0.814 54.032 54.840 0.009 0.000 0.824 350 L CB 1.156 43.259 42.059 0.073 0.000 1.206 350 L HN 0.015 nan 8.230 nan 0.000 0.429 351 V N 3.671 123.525 119.914 -0.101 0.000 2.481 351 V HA 0.289 4.412 4.120 0.004 0.000 0.286 351 V C -0.270 175.739 176.094 -0.141 0.000 1.042 351 V CA -0.299 61.999 62.300 -0.002 0.000 0.928 351 V CB 1.475 33.291 31.823 -0.012 0.000 0.986 351 V HN 0.353 nan 8.190 nan 0.000 0.462 352 F N 2.962 123.001 119.950 0.147 0.000 2.291 352 F HA 0.351 4.881 4.527 0.004 0.000 0.368 352 F C 1.088 176.960 175.800 0.120 0.000 1.085 352 F CA -0.670 57.430 58.000 0.167 0.000 1.165 352 F CB 0.843 40.003 39.000 0.267 0.000 1.429 352 F HN 0.574 nan 8.300 nan 0.000 0.503 353 T N -1.589 113.052 114.554 0.146 0.000 2.868 353 T HA 0.164 4.516 4.350 0.004 0.000 0.292 353 T C 1.342 176.103 174.700 0.101 0.000 1.028 353 T CA -0.790 61.368 62.100 0.097 0.000 1.059 353 T CB 1.055 69.949 68.868 0.042 0.000 0.991 353 T HN 0.716 nan 8.240 nan 0.000 0.531 354 K N 0.882 121.327 120.400 0.075 0.000 2.209 354 K HA -0.126 4.196 4.320 0.004 0.000 0.204 354 K C 1.362 177.994 176.600 0.052 0.000 1.048 354 K CA 1.237 57.563 56.287 0.065 0.000 0.940 354 K CB -0.169 32.359 32.500 0.047 0.000 0.729 354 K HN 0.785 nan 8.250 nan 0.000 0.451 355 E N 1.671 121.895 120.200 0.041 0.000 2.365 355 E HA -0.035 4.318 4.350 0.004 0.000 0.188 355 E C -0.850 175.769 176.600 0.033 0.000 1.102 355 E CA -0.051 56.366 56.400 0.029 0.000 0.927 355 E CB -0.779 28.931 29.700 0.017 0.000 1.073 355 E HN 0.347 nan 8.360 nan 0.000 0.467 356 N N 0.779 119.512 118.700 0.057 0.000 2.746 356 N HA -0.150 4.593 4.740 0.004 0.000 0.250 356 N C -1.045 174.499 175.510 0.057 0.000 1.055 356 N CA 1.344 54.434 53.050 0.066 0.000 0.699 356 N CB -1.521 36.988 38.487 0.037 0.000 0.919 356 N HN 0.625 nan 8.380 nan 0.000 0.548 357 T N -2.849 111.744 114.554 0.064 0.000 2.906 357 T HA 0.774 5.126 4.350 0.004 0.000 0.295 357 T C -0.030 174.683 174.700 0.021 0.000 1.075 357 T CA -0.968 61.167 62.100 0.058 0.000 1.005 357 T CB 2.017 70.905 68.868 0.033 0.000 1.136 357 T HN 0.148 nan 8.240 nan 0.000 0.498 358 I N 2.298 122.861 120.570 -0.011 0.000 2.392 358 I HA 0.519 4.692 4.170 0.004 0.000 0.295 358 I C 0.431 176.448 176.117 -0.167 0.000 0.985 358 I CA -0.761 60.394 61.300 -0.241 0.000 1.221 358 I CB 1.954 39.725 38.000 -0.382 0.000 1.366 358 I HN 0.939 nan 8.210 nan 0.000 0.467 359 T N 2.755 117.193 114.554 -0.194 0.000 2.824 359 T HA 0.688 5.040 4.350 0.004 0.000 0.282 359 T C -0.536 174.088 174.700 -0.126 0.000 0.993 359 T CA -0.765 61.263 62.100 -0.120 0.000 0.967 359 T CB 1.503 70.323 68.868 -0.079 0.000 0.960 359 T HN 0.239 nan 8.240 nan 0.000 0.441 360 V N 2.533 122.389 119.914 -0.096 0.000 2.472 360 V HA 0.636 4.759 4.120 0.004 0.000 0.290 360 V C -0.009 176.045 176.094 -0.067 0.000 1.037 360 V CA -0.822 61.433 62.300 -0.075 0.000 0.908 360 V CB 1.225 33.012 31.823 -0.060 0.000 0.985 360 V HN 1.060 nan 8.190 nan 0.000 0.454 361 Q N 2.044 121.801 119.800 -0.071 0.000 2.331 361 Q HA 0.411 4.754 4.340 0.004 0.000 0.272 361 Q C -1.320 174.619 176.000 -0.103 0.000 1.062 361 Q CA -0.797 54.949 55.803 -0.096 0.000 0.806 361 Q CB 2.382 31.041 28.738 -0.132 0.000 1.312 361 Q HN 0.765 nan 8.270 nan 0.000 0.431 362 Q N 1.774 121.523 119.800 -0.086 0.000 2.260 362 Q HA 0.261 4.603 4.340 0.004 0.000 0.242 362 Q C -0.969 174.974 176.000 -0.095 0.000 0.932 362 Q CA 0.007 55.788 55.803 -0.037 0.000 0.891 362 Q CB 0.876 29.613 28.738 -0.001 0.000 1.222 362 Q HN 0.564 nan 8.270 nan 0.000 0.453 363 Y N 0.867 121.165 120.300 -0.003 0.000 2.326 363 Y HA 0.015 4.567 4.550 0.004 0.000 0.324 363 Y C 0.957 176.855 175.900 -0.003 0.000 1.291 363 Y CA -0.344 57.755 58.100 -0.002 0.000 1.348 363 Y CB 0.745 39.205 38.460 0.001 0.000 1.294 363 Y HN 0.608 nan 8.280 nan 0.000 0.525 364 D N -1.033 119.476 120.400 0.181 0.000 2.414 364 D HA 0.015 4.657 4.640 0.004 0.000 0.251 364 D C 0.827 177.179 176.300 0.086 0.000 1.252 364 D CA -0.200 53.857 54.000 0.096 0.000 0.999 364 D CB 0.628 41.468 40.800 0.068 0.000 1.093 364 D HN 0.415 nan 8.370 nan 0.000 0.515 365 S N -0.760 114.971 115.700 0.051 0.000 2.399 365 S HA -0.134 4.339 4.470 0.004 0.000 0.231 365 S C 1.386 176.004 174.600 0.029 0.000 1.022 365 S CA 0.708 58.929 58.200 0.035 0.000 0.983 365 S CB -0.451 62.763 63.200 0.023 0.000 0.803 365 S HN 0.419 nan 8.310 nan 0.000 0.480 366 N N 0.925 119.645 118.700 0.032 0.000 2.443 366 N HA 0.009 4.752 4.740 0.004 0.000 0.184 366 N C 1.231 176.751 175.510 0.017 0.000 1.037 366 N CA 0.939 54.003 53.050 0.023 0.000 0.896 366 N CB -0.458 38.044 38.487 0.026 0.000 0.959 366 N HN 0.477 nan 8.380 nan 0.000 0.442 367 G N -0.558 108.265 108.800 0.039 0.000 2.160 367 G HA2 -0.270 3.693 3.960 0.004 0.000 0.244 367 G HA3 -0.270 3.693 3.960 0.004 0.000 0.244 367 G C 0.610 175.488 174.900 -0.037 0.000 1.022 367 G CA 1.049 46.140 45.100 -0.015 0.000 0.741 367 G HN 0.498 nan 8.290 nan 0.000 0.508 368 T N -3.696 110.930 114.554 0.119 0.000 3.080 368 T HA 0.469 4.822 4.350 0.004 0.000 0.280 368 T C 0.323 175.171 174.700 0.247 0.000 0.926 368 T CA 0.706 62.888 62.100 0.136 0.000 0.883 368 T CB 0.802 69.705 68.868 0.059 0.000 1.194 368 T HN 0.681 nan 8.240 nan 0.000 0.541 369 K N 1.599 122.158 120.400 0.264 0.000 2.397 369 K HA 0.635 4.958 4.320 0.004 0.000 0.253 369 K C -1.181 175.413 176.600 -0.009 0.000 0.932 369 K CA -0.975 55.382 56.287 0.117 0.000 0.795 369 K CB 1.528 34.061 32.500 0.055 0.000 1.159 369 K HN 0.127 nan 8.250 nan 0.000 0.424 370 L N 4.082 125.181 121.223 -0.205 0.000 2.410 370 L HA 0.192 4.534 4.340 0.004 0.000 0.273 370 L C 0.416 177.182 176.870 -0.174 0.000 1.152 370 L CA -0.080 54.536 54.840 -0.374 0.000 0.855 370 L CB 0.672 42.489 42.059 -0.403 0.000 1.129 370 L HN 0.620 nan 8.230 nan 0.000 0.463 371 E N 1.997 122.113 120.200 -0.139 0.000 2.227 371 E HA 0.497 4.850 4.350 0.004 0.000 0.268 371 E C 0.511 177.067 176.600 -0.072 0.000 0.990 371 E CA 0.167 56.523 56.400 -0.074 0.000 0.856 371 E CB 1.715 31.390 29.700 -0.040 0.000 1.159 371 E HN 0.725 nan 8.360 nan 0.000 0.401 372 G N 1.719 110.489 108.800 -0.050 0.000 2.578 372 G HA2 -0.273 3.690 3.960 0.004 0.000 0.284 372 G HA3 -0.273 3.690 3.960 0.004 0.000 0.284 372 G C 0.060 174.928 174.900 -0.053 0.000 1.283 372 G CA 0.343 45.416 45.100 -0.045 0.000 0.944 372 G HN 0.806 nan 8.290 nan 0.000 0.558 373 S N -0.808 114.863 115.700 -0.048 0.000 2.689 373 S HA 0.866 5.338 4.470 0.004 0.000 0.306 373 S C 0.453 175.020 174.600 -0.055 0.000 1.104 373 S CA 0.567 58.737 58.200 -0.050 0.000 0.973 373 S CB 1.651 64.828 63.200 -0.038 0.000 1.121 373 S HN 2.476 nan 8.310 nan 0.000 0.523 374 A N 0.725 123.511 122.820 -0.056 0.000 2.507 374 A HA 0.530 4.853 4.320 0.004 0.000 0.235 374 A C -0.214 177.341 177.584 -0.047 0.000 1.070 374 A CA -0.257 51.746 52.037 -0.057 0.000 0.768 374 A CB -0.425 18.543 19.000 -0.054 0.000 1.011 374 A HN 1.192 nan 8.150 nan 0.000 0.502 375 V N 2.267 122.152 119.914 -0.049 0.000 2.531 375 V HA 0.293 4.416 4.120 0.004 0.000 0.301 375 V C 0.126 176.195 176.094 -0.041 0.000 1.034 375 V CA -0.675 61.601 62.300 -0.039 0.000 0.865 375 V CB 1.435 33.235 31.823 -0.038 0.000 0.995 375 V HN 1.042 nan 8.190 nan 0.000 0.424 376 E N 4.148 124.333 120.200 -0.026 0.000 2.344 376 E HA 0.307 4.660 4.350 0.004 0.000 0.270 376 E C -0.715 175.880 176.600 -0.008 0.000 1.021 376 E CA -0.411 55.980 56.400 -0.015 0.000 0.887 376 E CB 0.797 30.500 29.700 0.005 0.000 0.997 376 E HN 0.614 nan 8.360 nan 0.000 0.429 377 I N 4.184 124.745 120.570 -0.015 0.000 2.441 377 I HA 0.003 4.176 4.170 0.004 0.000 0.287 377 I C 1.424 177.590 176.117 0.081 0.000 1.049 377 I CA 0.234 61.508 61.300 -0.042 0.000 1.381 377 I CB 1.205 39.101 38.000 -0.173 0.000 1.409 377 I HN 0.690 nan 8.210 nan 0.000 0.523 378 T N 1.951 116.548 114.554 0.071 0.000 3.040 378 T HA 0.300 4.653 4.350 0.004 0.000 0.266 378 T C 0.454 175.279 174.700 0.208 0.000 1.005 378 T CA -0.186 62.016 62.100 0.169 0.000 0.906 378 T CB 0.292 69.207 68.868 0.080 0.000 1.082 378 T HN 0.294 nan 8.240 nan 0.000 0.531 379 K N 0.770 121.211 120.400 0.069 0.000 2.469 379 K HA 0.423 4.746 4.320 0.004 0.000 0.254 379 K C 0.500 177.020 176.600 -0.133 0.000 0.939 379 K CA -0.785 55.529 56.287 0.044 0.000 0.812 379 K CB 2.300 34.806 32.500 0.011 0.000 1.301 379 K HN -0.037 nan 8.250 nan 0.000 0.433 380 L N 1.334 122.522 121.223 -0.058 0.000 2.079 380 L HA -0.234 4.108 4.340 0.004 0.000 0.210 380 L C 0.851 177.644 176.870 -0.129 0.000 1.081 380 L CA 1.849 56.604 54.840 -0.142 0.000 0.752 380 L CB 0.041 42.098 42.059 -0.002 0.000 0.896 380 L HN 0.628 nan 8.230 nan 0.000 0.433 381 D N -0.124 120.234 120.400 -0.070 0.000 2.228 381 D HA -0.223 4.420 4.640 0.004 0.000 0.203 381 D C 1.992 178.247 176.300 -0.076 0.000 0.988 381 D CA 1.158 55.124 54.000 -0.056 0.000 0.864 381 D CB 0.004 40.785 40.800 -0.031 0.000 0.928 381 D HN 0.510 nan 8.370 nan 0.000 0.469 382 E N -0.185 119.949 120.200 -0.109 0.000 2.112 382 E HA -0.030 4.322 4.350 0.004 0.000 0.190 382 E C 2.266 178.787 176.600 -0.131 0.000 0.979 382 E CA 0.140 56.475 56.400 -0.109 0.000 0.814 382 E CB 0.117 29.753 29.700 -0.107 0.000 0.762 382 E HN 0.270 nan 8.360 nan 0.000 0.460 383 I N 1.533 121.985 120.570 -0.197 0.000 2.076 383 I HA -0.340 3.832 4.170 0.004 0.000 0.237 383 I C 2.306 178.371 176.117 -0.085 0.000 1.059 383 I CA 1.432 62.636 61.300 -0.161 0.000 1.317 383 I CB -0.262 37.615 38.000 -0.205 0.000 1.037 383 I HN -0.023 nan 8.210 nan 0.000 0.398 384 K N 0.476 120.831 120.400 -0.076 0.000 2.089 384 K HA -0.278 4.045 4.320 0.004 0.000 0.210 384 K C 2.021 178.602 176.600 -0.032 0.000 1.048 384 K CA 1.905 58.167 56.287 -0.041 0.000 0.926 384 K CB -0.493 31.985 32.500 -0.036 0.000 0.714 384 K HN 0.390 nan 8.250 nan 0.000 0.448 385 N N 0.651 119.327 118.700 -0.040 0.000 2.104 385 N HA -0.185 4.558 4.740 0.004 0.000 0.190 385 N C 1.656 177.153 175.510 -0.021 0.000 1.024 385 N CA 1.403 54.435 53.050 -0.029 0.000 0.853 385 N CB -0.008 38.459 38.487 -0.034 0.000 1.008 385 N HN 0.205 nan 8.380 nan 0.000 0.424 386 A N 1.017 123.822 122.820 -0.026 0.000 2.067 386 A HA 0.015 4.338 4.320 0.004 0.000 0.219 386 A C 2.144 179.732 177.584 0.007 0.000 1.158 386 A CA 0.527 52.559 52.037 -0.008 0.000 0.661 386 A CB -0.326 18.666 19.000 -0.014 0.000 0.801 386 A HN 0.332 nan 8.150 nan 0.000 0.452 387 L N -0.710 120.515 121.223 0.003 0.000 2.554 387 L HA 0.023 4.366 4.340 0.004 0.000 0.226 387 L C 0.813 177.688 176.870 0.008 0.000 1.137 387 L CA 0.188 55.035 54.840 0.012 0.000 0.863 387 L CB -0.356 41.708 42.059 0.009 0.000 0.985 387 L HN 0.285 nan 8.230 nan 0.000 0.451 388 K N 0.000 120.402 120.400 0.004 0.000 2.780 388 K HA 0.000 4.323 4.320 0.004 0.000 0.191 388 K CA 0.000 56.289 56.287 0.004 0.000 0.838 388 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543