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 2g8c_1_O DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKKVTSK DKSSTEEKFN DATA SEQUENCE EKGEVSEKII TRADGTRLEY TGIKSDGSGK AKEVLKGYVL EGTLTAEKTT DATA SEQUENCE LVVKEGTVTL SKNISKSGAV SVELNDTDSS AATKKTAAWN SGTSTLTITV DATA SEQUENCE NSKKTKDLVF TSSNTITVQQ YDSNGTSLEG SAVEITKLDE IKNALK 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 0.000 175.527 175.510 0.028 0.000 1.280 28 N CA 0.000 53.062 53.050 0.021 0.000 0.885 28 N CB 0.000 38.497 38.487 0.017 0.000 1.341 29 S N 0.222 115.939 115.700 0.029 0.000 2.589 29 S HA 0.487 4.971 4.470 0.023 0.000 0.265 29 S C 0.074 174.691 174.600 0.028 0.000 1.342 29 S CA -0.629 57.593 58.200 0.037 0.000 1.005 29 S CB 0.991 64.211 63.200 0.034 0.000 0.909 29 S HN 0.430 nan 8.310 nan 0.000 0.555 30 V N 1.749 121.680 119.914 0.028 0.000 2.417 30 V HA 0.497 4.631 4.120 0.023 0.000 0.291 30 V C 0.354 176.454 176.094 0.010 0.000 1.024 30 V CA -0.700 61.609 62.300 0.016 0.000 0.861 30 V CB 1.510 33.338 31.823 0.009 0.000 0.985 30 V HN 0.998 nan 8.190 nan 0.000 0.436 31 S N 4.145 119.849 115.700 0.007 0.000 2.489 31 S HA 0.597 5.081 4.470 0.023 0.000 0.277 31 S C -0.592 174.008 174.600 -0.001 0.000 1.230 31 S CA -0.393 57.809 58.200 0.005 0.000 1.053 31 S CB 0.747 63.950 63.200 0.005 0.000 0.955 31 S HN 0.509 nan 8.310 nan 0.000 0.488 32 V N 5.052 124.965 119.914 -0.002 0.000 2.487 32 V HA 0.333 4.467 4.120 0.023 0.000 0.298 32 V C -0.273 175.820 176.094 -0.003 0.000 1.028 32 V CA -1.014 61.282 62.300 -0.006 0.000 0.860 32 V CB 1.843 33.658 31.823 -0.012 0.000 0.991 32 V HN 0.895 nan 8.190 nan 0.000 0.427 33 D N 3.897 124.295 120.400 -0.003 0.000 2.351 33 D HA 0.510 5.164 4.640 0.023 0.000 0.251 33 D C -0.615 175.685 176.300 -0.001 0.000 1.137 33 D CA 0.238 54.237 54.000 -0.001 0.000 0.879 33 D CB 0.736 41.535 40.800 -0.001 0.000 1.181 33 D HN 0.406 nan 8.370 nan 0.000 0.448 34 L N 4.303 125.527 121.223 0.002 0.000 2.323 34 L HA 0.537 4.891 4.340 0.023 0.000 0.265 34 L C -2.087 174.786 176.870 0.004 0.000 1.012 34 L CA -2.358 52.483 54.840 0.003 0.000 0.820 34 L CB 1.893 43.955 42.059 0.005 0.000 1.334 34 L HN 0.331 nan 8.230 nan 0.000 0.427 35 P HA 0.093 nan 4.420 nan 0.000 0.266 35 P C 0.538 177.842 177.300 0.007 0.000 1.195 35 P CA 0.530 63.634 63.100 0.005 0.000 0.768 35 P CB 0.563 32.266 31.700 0.007 0.000 0.838 36 G N 1.684 110.487 108.800 0.006 0.000 2.132 36 G HA2 -0.250 3.724 3.960 0.023 0.000 0.228 36 G HA3 -0.250 3.724 3.960 0.023 0.000 0.228 36 G C 0.298 175.202 174.900 0.006 0.000 1.000 36 G CA 0.067 45.171 45.100 0.007 0.000 0.693 36 G HN 0.585 nan 8.290 nan 0.000 0.515 37 S N -1.643 114.060 115.700 0.005 0.000 3.628 37 S HA -0.206 4.278 4.470 0.023 0.000 0.373 37 S C 0.509 175.112 174.600 0.006 0.000 0.968 37 S CA 1.848 60.050 58.200 0.004 0.000 1.215 37 S CB -1.069 62.133 63.200 0.003 0.000 0.912 37 S HN 0.939 nan 8.310 nan 0.000 0.495 38 M N 0.102 119.706 119.600 0.007 0.000 2.690 38 M HA 0.544 5.038 4.480 0.023 0.000 0.302 38 M C -0.208 176.097 176.300 0.007 0.000 1.234 38 M CA -0.627 54.678 55.300 0.008 0.000 0.853 38 M CB 2.156 34.762 32.600 0.011 0.000 1.748 38 M HN 0.025 nan 8.290 nan 0.000 0.469 39 K N 0.586 120.991 120.400 0.008 0.000 2.426 39 K HA 0.766 5.100 4.320 0.023 0.000 0.251 39 K C -1.791 174.815 176.600 0.009 0.000 0.941 39 K CA -0.839 55.452 56.287 0.007 0.000 0.808 39 K CB 3.205 35.709 32.500 0.007 0.000 1.265 39 K HN 0.426 nan 8.250 nan 0.000 0.432 40 V N 3.233 123.152 119.914 0.008 0.000 2.735 40 V HA 0.473 4.607 4.120 0.023 0.000 0.310 40 V C -1.685 174.416 176.094 0.011 0.000 1.061 40 V CA -0.985 61.321 62.300 0.011 0.000 0.913 40 V CB 1.710 33.539 31.823 0.010 0.000 1.005 40 V HN 0.502 nan 8.190 nan 0.000 0.428 41 L N 5.967 127.200 121.223 0.017 0.000 2.282 41 L HA 0.625 4.979 4.340 0.023 0.000 0.288 41 L C -0.180 176.709 176.870 0.031 0.000 1.033 41 L CA 0.072 54.925 54.840 0.021 0.000 0.807 41 L CB 1.549 43.621 42.059 0.021 0.000 1.209 41 L HN 0.509 nan 8.230 nan 0.000 0.423 42 V N 3.481 123.416 119.914 0.034 0.000 2.513 42 V HA 0.614 4.748 4.120 0.023 0.000 0.299 42 V C 0.181 176.335 176.094 0.101 0.000 1.035 42 V CA -0.543 61.793 62.300 0.060 0.000 0.889 42 V CB 2.205 34.035 31.823 0.011 0.000 0.988 42 V HN 0.955 nan 8.190 nan 0.000 0.440 43 S N 4.772 120.570 115.700 0.163 0.000 2.563 43 S HA 0.083 4.567 4.470 0.023 0.000 0.284 43 S C 0.969 175.705 174.600 0.226 0.000 1.331 43 S CA 0.324 58.619 58.200 0.158 0.000 1.047 43 S CB 0.872 64.137 63.200 0.108 0.000 0.859 43 S HN 0.897 nan 8.310 nan 0.000 0.514 44 K N 1.895 122.377 120.400 0.137 0.000 2.097 44 K HA -0.036 4.298 4.320 0.023 0.000 0.205 44 K C 0.717 177.442 176.600 0.208 0.000 1.050 44 K CA 1.410 57.779 56.287 0.138 0.000 0.938 44 K CB -0.314 32.229 32.500 0.072 0.000 0.718 44 K HN 0.884 nan 8.250 nan 0.000 0.442 45 S N -1.614 114.153 115.700 0.112 0.000 2.661 45 S HA 0.566 5.050 4.470 0.023 0.000 0.285 45 S C -0.523 173.828 174.600 -0.416 0.000 1.138 45 S CA -0.579 57.607 58.200 -0.023 0.000 0.855 45 S CB 1.369 64.553 63.200 -0.026 0.000 1.136 45 S HN 0.212 nan 8.310 nan 0.000 0.484 46 S N 1.000 116.321 115.700 -0.633 0.000 2.652 46 S HA 0.519 5.003 4.470 0.023 0.000 0.270 46 S C 0.146 174.542 174.600 -0.340 0.000 1.243 46 S CA -0.638 57.091 58.200 -0.784 0.000 0.999 46 S CB 0.017 62.782 63.200 -0.725 0.000 0.973 46 S HN 0.974 nan 8.310 nan 0.000 0.544 47 N N 0.620 119.161 118.700 -0.265 0.000 2.431 47 N HA 0.407 5.161 4.740 0.023 0.000 0.289 47 N C 1.177 176.622 175.510 -0.107 0.000 1.277 47 N CA -0.214 52.750 53.050 -0.144 0.000 0.972 47 N CB -0.409 38.014 38.487 -0.107 0.000 1.143 47 N HN 0.719 nan 8.380 nan 0.000 0.578 48 A N -0.982 121.796 122.820 -0.070 0.000 2.019 48 A HA -0.137 4.197 4.320 0.023 0.000 0.219 48 A C 0.986 178.544 177.584 -0.043 0.000 1.164 48 A CA 1.492 53.499 52.037 -0.050 0.000 0.644 48 A CB -0.639 18.339 19.000 -0.036 0.000 0.805 48 A HN 0.724 nan 8.150 nan 0.000 0.449 49 D N -1.352 119.020 120.400 -0.046 0.000 2.328 49 D HA 0.255 4.909 4.640 0.023 0.000 0.221 49 D C 1.309 177.588 176.300 -0.034 0.000 1.072 49 D CA 0.940 54.921 54.000 -0.032 0.000 0.850 49 D CB 0.137 40.922 40.800 -0.025 0.000 0.922 49 D HN 0.588 nan 8.370 nan 0.000 0.516 50 G N 1.113 109.877 108.800 -0.061 0.000 2.159 50 G HA2 -0.249 3.725 3.960 0.023 0.000 0.256 50 G HA3 -0.249 3.725 3.960 0.023 0.000 0.256 50 G C 0.345 175.198 174.900 -0.079 0.000 0.977 50 G CA 0.006 45.069 45.100 -0.062 0.000 0.652 50 G HN 0.113 nan 8.290 nan 0.000 0.531 51 K N -0.291 120.048 120.400 -0.102 0.000 2.098 51 K HA 0.675 5.009 4.320 0.023 0.000 0.258 51 K C -0.484 176.000 176.600 -0.193 0.000 0.973 51 K CA -0.906 55.355 56.287 -0.044 0.000 0.898 51 K CB 0.890 33.390 32.500 -0.001 0.000 1.057 51 K HN 0.173 nan 8.250 nan 0.000 0.447 52 Y N 0.511 120.811 120.300 0.001 0.000 2.361 52 Y HA 0.177 4.742 4.550 0.024 0.000 0.332 52 Y C 0.430 176.330 175.900 0.001 0.000 1.101 52 Y CA -0.343 57.758 58.100 0.001 0.000 1.137 52 Y CB 1.233 39.694 38.460 0.002 0.000 1.207 52 Y HN 0.412 nan 8.280 nan 0.000 0.463 53 D N 3.513 123.979 120.400 0.109 0.000 2.255 53 D HA 0.411 5.065 4.640 0.023 0.000 0.249 53 D C -0.688 175.666 176.300 0.090 0.000 1.078 53 D CA -0.041 54.002 54.000 0.072 0.000 0.896 53 D CB 1.453 42.273 40.800 0.034 0.000 1.194 53 D HN 0.383 nan 8.370 nan 0.000 0.429 54 L N 2.250 123.510 121.223 0.062 0.000 2.386 54 L HA 0.551 4.905 4.340 0.023 0.000 0.271 54 L C -0.395 176.496 176.870 0.035 0.000 0.993 54 L CA -0.759 54.111 54.840 0.050 0.000 0.819 54 L CB 2.510 44.595 42.059 0.044 0.000 1.294 54 L HN 0.177 nan 8.230 nan 0.000 0.414 55 I N 1.964 122.552 120.570 0.030 0.000 2.769 55 I HA 0.850 5.035 4.170 0.023 0.000 0.298 55 I C -1.396 174.733 176.117 0.021 0.000 1.128 55 I CA -0.250 61.065 61.300 0.024 0.000 1.031 55 I CB 2.242 40.255 38.000 0.021 0.000 1.235 55 I HN 0.780 nan 8.210 nan 0.000 0.423 56 A N 4.071 126.902 122.820 0.019 0.000 2.572 56 A HA 0.812 5.146 4.320 0.023 0.000 0.295 56 A C -1.196 176.398 177.584 0.017 0.000 1.072 56 A CA -0.432 51.616 52.037 0.018 0.000 0.691 56 A CB 1.829 20.840 19.000 0.019 0.000 1.291 56 A HN 0.594 nan 8.150 nan 0.000 0.404 57 T N 1.165 115.728 114.554 0.015 0.000 2.809 57 T HA 0.565 4.929 4.350 0.023 0.000 0.284 57 T C -0.952 173.757 174.700 0.014 0.000 0.992 57 T CA -0.346 61.763 62.100 0.015 0.000 0.957 57 T CB 1.200 70.076 68.868 0.012 0.000 0.942 57 T HN 0.626 nan 8.240 nan 0.000 0.439 58 V N 3.292 123.215 119.914 0.016 0.000 2.378 58 V HA 0.308 4.442 4.120 0.023 0.000 0.288 58 V C 0.280 176.383 176.094 0.015 0.000 1.016 58 V CA -0.782 61.528 62.300 0.016 0.000 0.840 58 V CB 1.230 33.064 31.823 0.019 0.000 0.994 58 V HN 1.034 nan 8.190 nan 0.000 0.431 59 D N 5.332 125.739 120.400 0.012 0.000 2.755 59 D HA -0.264 4.390 4.640 0.023 0.000 0.227 59 D C 1.044 177.350 176.300 0.011 0.000 1.211 59 D CA 1.748 55.755 54.000 0.011 0.000 0.663 59 D CB -0.633 40.174 40.800 0.011 0.000 0.983 59 D HN 1.477 nan 8.370 nan 0.000 0.407 60 A N -0.984 121.842 122.820 0.011 0.000 3.797 60 A HA -0.288 4.046 4.320 0.023 0.000 0.251 60 A C 0.727 178.319 177.584 0.013 0.000 0.963 60 A CA 1.081 53.125 52.037 0.011 0.000 1.494 60 A CB -1.712 17.294 19.000 0.010 0.000 0.978 60 A HN 0.495 nan 8.150 nan 0.000 0.821 61 L N 1.549 122.781 121.223 0.015 0.000 2.290 61 L HA 0.408 4.762 4.340 0.023 0.000 0.284 61 L C 0.087 176.968 176.870 0.018 0.000 1.078 61 L CA -0.588 54.263 54.840 0.018 0.000 0.815 61 L CB 0.886 42.958 42.059 0.022 0.000 1.162 61 L HN 0.241 nan 8.230 nan 0.000 0.435 62 E N 5.181 125.391 120.200 0.017 0.000 2.194 62 E HA 0.438 4.802 4.350 0.023 0.000 0.284 62 E C -0.613 175.998 176.600 0.018 0.000 1.035 62 E CA -0.207 56.202 56.400 0.016 0.000 0.836 62 E CB 1.718 31.426 29.700 0.014 0.000 1.070 62 E HN 0.421 nan 8.360 nan 0.000 0.401 63 L N 1.597 122.832 121.223 0.020 0.000 2.342 63 L HA 0.535 4.889 4.340 0.023 0.000 0.271 63 L C 0.270 177.152 176.870 0.020 0.000 1.008 63 L CA -0.829 54.024 54.840 0.022 0.000 0.818 63 L CB 1.749 43.824 42.059 0.026 0.000 1.296 63 L HN 0.487 nan 8.230 nan 0.000 0.427 64 S N 0.274 115.985 115.700 0.019 0.000 2.588 64 S HA 0.988 5.473 4.470 0.023 0.000 0.275 64 S C -0.598 174.012 174.600 0.018 0.000 1.130 64 S CA -0.324 57.888 58.200 0.018 0.000 0.855 64 S CB 2.503 65.712 63.200 0.015 0.000 1.116 64 S HN 1.003 nan 8.310 nan 0.000 0.472 65 G N 0.265 109.078 108.800 0.022 0.000 2.548 65 G HA2 0.724 4.698 3.960 0.023 0.000 0.301 65 G HA3 0.724 4.698 3.960 0.023 0.000 0.301 65 G C -1.004 173.914 174.900 0.030 0.000 1.349 65 G CA -0.059 45.054 45.100 0.022 0.000 0.792 65 G HN 1.527 nan 8.290 nan 0.000 0.481 66 T N -2.606 111.967 114.554 0.031 0.000 2.906 66 T HA 0.797 5.161 4.350 0.023 0.000 0.295 66 T C -0.617 174.116 174.700 0.055 0.000 1.061 66 T CA -0.497 61.630 62.100 0.045 0.000 1.000 66 T CB 1.888 70.773 68.868 0.028 0.000 1.103 66 T HN 1.388 nan 8.240 nan 0.000 0.486 67 S N -0.306 115.449 115.700 0.091 0.000 2.564 67 S HA 0.422 4.906 4.470 0.023 0.000 0.274 67 S C -0.097 174.583 174.600 0.133 0.000 1.124 67 S CA -0.649 57.606 58.200 0.092 0.000 0.869 67 S CB 1.712 64.960 63.200 0.081 0.000 1.105 67 S HN 0.715 nan 8.310 nan 0.000 0.472 68 D N 1.810 122.265 120.400 0.093 0.000 2.312 68 D HA 0.113 4.767 4.640 0.023 0.000 0.211 68 D C 0.173 176.541 176.300 0.113 0.000 0.964 68 D CA 1.155 55.215 54.000 0.100 0.000 0.877 68 D CB 0.250 41.081 40.800 0.052 0.000 0.924 68 D HN 0.410 nan 8.370 nan 0.000 0.515 69 K N 0.471 120.906 120.400 0.059 0.000 2.238 69 K HA 0.229 4.563 4.320 0.023 0.000 0.239 69 K C 0.612 177.044 176.600 -0.279 0.000 0.987 69 K CA -0.656 55.596 56.287 -0.059 0.000 0.857 69 K CB 1.239 33.704 32.500 -0.059 0.000 1.154 69 K HN -0.162 nan 8.250 nan 0.000 0.439 70 N N 0.640 119.028 118.700 -0.519 0.000 2.214 70 N HA -0.073 4.681 4.740 0.023 0.000 0.214 70 N C 0.024 175.261 175.510 -0.455 0.000 1.132 70 N CA 0.021 52.486 53.050 -0.976 0.000 0.856 70 N CB 0.015 37.827 38.487 -1.124 0.000 1.020 70 N HN 0.553 nan 8.380 nan 0.000 0.509 71 N N -0.358 118.193 118.700 -0.249 0.000 2.205 71 N HA 0.174 4.928 4.740 0.023 0.000 0.201 71 N C 1.068 176.525 175.510 -0.089 0.000 1.128 71 N CA 0.682 53.648 53.050 -0.140 0.000 0.867 71 N CB 0.164 38.592 38.487 -0.098 0.000 0.996 71 N HN 0.248 nan 8.380 nan 0.000 0.503 72 G N 0.007 108.757 108.800 -0.083 0.000 2.211 72 G HA2 -0.248 3.726 3.960 0.023 0.000 0.201 72 G HA3 -0.248 3.726 3.960 0.023 0.000 0.201 72 G C 0.009 174.895 174.900 -0.022 0.000 0.997 72 G CA 0.166 45.243 45.100 -0.038 0.000 0.652 72 G HN 0.771 nan 8.290 nan 0.000 0.500 73 S N 0.075 115.757 115.700 -0.030 0.000 2.603 73 S HA 0.843 5.327 4.470 0.023 0.000 0.268 73 S C 0.822 175.422 174.600 -0.000 0.000 1.317 73 S CA 0.950 59.142 58.200 -0.013 0.000 1.012 73 S CB 2.134 65.324 63.200 -0.016 0.000 0.926 73 S HN 2.405 nan 8.310 nan 0.000 0.539 74 G N -0.149 108.656 108.800 0.009 0.000 2.280 74 G HA2 0.214 4.189 3.960 0.023 0.000 0.277 74 G HA3 0.214 4.189 3.960 0.023 0.000 0.277 74 G C -1.429 173.484 174.900 0.021 0.000 1.288 74 G CA -0.378 44.733 45.100 0.018 0.000 1.075 74 G HN 1.407 nan 8.290 nan 0.000 0.480 75 V N 0.419 120.347 119.914 0.023 0.000 2.495 75 V HA 0.783 4.917 4.120 0.023 0.000 0.298 75 V C -0.280 175.829 176.094 0.024 0.000 1.031 75 V CA -0.548 61.766 62.300 0.024 0.000 0.871 75 V CB 1.271 33.105 31.823 0.019 0.000 0.988 75 V HN 0.736 nan 8.190 nan 0.000 0.432 76 L N 4.302 125.541 121.223 0.028 0.000 2.370 76 L HA 0.710 5.064 4.340 0.023 0.000 0.266 76 L C -0.208 176.679 176.870 0.029 0.000 1.002 76 L CA -0.258 54.597 54.840 0.026 0.000 0.818 76 L CB 2.081 44.157 42.059 0.027 0.000 1.325 76 L HN 0.624 nan 8.230 nan 0.000 0.418 77 E N -0.070 120.143 120.200 0.023 0.000 2.367 77 E HA 0.842 5.206 4.350 0.023 0.000 0.273 77 E C -0.634 175.979 176.600 0.023 0.000 0.903 77 E CA -0.850 55.564 56.400 0.023 0.000 0.764 77 E CB 2.740 32.442 29.700 0.004 0.000 1.252 77 E HN 0.740 nan 8.360 nan 0.000 0.446 78 G N -0.197 108.621 108.800 0.030 0.000 2.570 78 G HA2 0.587 4.561 3.960 0.023 0.000 0.310 78 G HA3 0.587 4.561 3.960 0.023 0.000 0.310 78 G C -1.405 173.516 174.900 0.034 0.000 1.266 78 G CA -0.127 44.989 45.100 0.026 0.000 0.825 78 G HN 0.605 nan 8.290 nan 0.000 0.483 79 V N -2.531 117.402 119.914 0.031 0.000 2.971 79 V HA 0.754 4.888 4.120 0.023 0.000 0.309 79 V C -0.380 175.735 176.094 0.033 0.000 1.130 79 V CA -1.291 61.030 62.300 0.036 0.000 0.964 79 V CB 1.679 33.518 31.823 0.026 0.000 1.029 79 V HN 0.821 nan 8.190 nan 0.000 0.427 80 K N 1.691 122.113 120.400 0.038 0.000 2.149 80 K HA 0.573 4.907 4.320 0.023 0.000 0.245 80 K C 1.493 178.107 176.600 0.024 0.000 1.024 80 K CA 0.123 56.428 56.287 0.031 0.000 0.899 80 K CB 1.134 33.654 32.500 0.033 0.000 1.038 80 K HN 0.967 nan 8.250 nan 0.000 0.496 81 A N 1.551 124.383 122.820 0.020 0.000 2.024 81 A HA -0.175 4.159 4.320 0.023 0.000 0.220 81 A C 1.300 178.894 177.584 0.017 0.000 1.164 81 A CA 2.102 54.149 52.037 0.016 0.000 0.643 81 A CB -0.520 18.488 19.000 0.014 0.000 0.806 81 A HN 0.852 nan 8.150 nan 0.000 0.451 82 D N -2.236 118.176 120.400 0.020 0.000 2.319 82 D HA 0.383 5.037 4.640 0.023 0.000 0.230 82 D C 0.781 177.095 176.300 0.023 0.000 1.094 82 D CA 0.782 54.794 54.000 0.020 0.000 0.856 82 D CB -0.188 40.624 40.800 0.020 0.000 0.915 82 D HN 0.994 nan 8.370 nan 0.000 0.517 83 A N -0.921 121.914 122.820 0.025 0.000 3.384 83 A HA -0.202 4.132 4.320 0.023 0.000 0.260 83 A C 0.946 178.552 177.584 0.037 0.000 1.168 83 A CA 0.704 52.757 52.037 0.026 0.000 1.253 83 A CB -2.464 16.549 19.000 0.020 0.000 1.122 83 A HN 0.314 nan 8.150 nan 0.000 0.934 84 S N 1.849 117.577 115.700 0.046 0.000 2.558 84 S HA 0.324 4.808 4.470 0.023 0.000 0.293 84 S C 0.529 175.181 174.600 0.087 0.000 1.292 84 S CA -0.034 58.208 58.200 0.070 0.000 1.063 84 S CB 0.470 63.710 63.200 0.067 0.000 0.831 84 S HN 0.441 nan 8.310 nan 0.000 0.499 85 K N 1.987 122.462 120.400 0.126 0.000 2.270 85 K HA 0.385 4.719 4.320 0.023 0.000 0.276 85 K C -0.446 176.285 176.600 0.219 0.000 1.023 85 K CA -0.304 56.062 56.287 0.132 0.000 0.955 85 K CB 0.670 33.210 32.500 0.066 0.000 0.975 85 K HN 0.336 nan 8.250 nan 0.000 0.471 86 V N 2.321 122.331 119.914 0.159 0.000 2.656 86 V HA 0.398 4.532 4.120 0.023 0.000 0.307 86 V C -0.252 175.933 176.094 0.153 0.000 1.051 86 V CA -0.906 61.490 62.300 0.160 0.000 0.893 86 V CB 1.955 33.832 31.823 0.090 0.000 0.999 86 V HN 0.658 nan 8.190 nan 0.000 0.426 87 K N 3.633 124.150 120.400 0.195 0.000 2.443 87 K HA 0.691 5.025 4.320 0.023 0.000 0.252 87 K C -1.936 174.730 176.600 0.110 0.000 0.933 87 K CA -0.766 55.609 56.287 0.147 0.000 0.792 87 K CB 2.114 34.729 32.500 0.192 0.000 1.185 87 K HN 0.535 nan 8.250 nan 0.000 0.425 88 L N 3.347 124.613 121.223 0.071 0.000 2.287 88 L HA 0.495 4.849 4.340 0.023 0.000 0.287 88 L C -1.269 175.629 176.870 0.046 0.000 1.022 88 L CA 0.301 55.173 54.840 0.053 0.000 0.814 88 L CB 1.742 43.825 42.059 0.040 0.000 1.217 88 L HN 0.606 nan 8.230 nan 0.000 0.420 89 T N 6.655 121.236 114.554 0.044 0.000 2.786 89 T HA 0.611 4.975 4.350 0.023 0.000 0.283 89 T C -0.232 174.485 174.700 0.027 0.000 0.992 89 T CA -0.069 62.053 62.100 0.036 0.000 0.954 89 T CB 0.734 69.627 68.868 0.042 0.000 0.934 89 T HN 0.419 nan 8.240 nan 0.000 0.440 90 I N 3.153 123.735 120.570 0.021 0.000 2.362 90 I HA 0.309 4.493 4.170 0.023 0.000 0.289 90 I C 0.903 177.027 176.117 0.010 0.000 0.994 90 I CA -0.734 60.574 61.300 0.014 0.000 1.158 90 I CB 1.675 39.681 38.000 0.010 0.000 1.315 90 I HN 0.664 nan 8.210 nan 0.000 0.451 91 S N 2.932 118.638 115.700 0.009 0.000 2.576 91 S HA 0.064 4.548 4.470 0.023 0.000 0.272 91 S C 0.703 175.303 174.600 0.001 0.000 1.352 91 S CA -0.479 57.725 58.200 0.007 0.000 1.021 91 S CB 0.886 64.091 63.200 0.008 0.000 0.887 91 S HN 0.580 nan 8.310 nan 0.000 0.542 92 D N 1.146 121.546 120.400 0.000 0.000 2.182 92 D HA -0.094 4.560 4.640 0.023 0.000 0.201 92 D C 1.151 177.444 176.300 -0.011 0.000 0.986 92 D CA 1.680 55.677 54.000 -0.006 0.000 0.847 92 D CB -0.334 40.464 40.800 -0.003 0.000 0.942 92 D HN 0.886 nan 8.370 nan 0.000 0.467 93 D N -0.338 120.058 120.400 -0.007 0.000 2.340 93 D HA -0.008 4.646 4.640 0.023 0.000 0.217 93 D C 1.149 177.444 176.300 -0.009 0.000 1.081 93 D CA -0.144 53.851 54.000 -0.009 0.000 0.842 93 D CB -0.335 40.461 40.800 -0.006 0.000 0.934 93 D HN 0.199 nan 8.370 nan 0.000 0.511 94 L N -1.338 119.880 121.223 -0.008 0.000 4.937 94 L HA -0.213 4.141 4.340 0.023 0.000 0.422 94 L C 1.704 178.573 176.870 -0.002 0.000 1.059 94 L CA 0.548 55.384 54.840 -0.006 0.000 1.111 94 L CB -1.898 40.155 42.059 -0.011 0.000 2.033 94 L HN 0.322 nan 8.230 nan 0.000 0.708 95 G N -0.535 108.265 108.800 0.000 0.000 2.464 95 G HA2 -0.033 3.941 3.960 0.023 0.000 0.217 95 G HA3 -0.033 3.941 3.960 0.023 0.000 0.217 95 G C 0.544 175.447 174.900 0.006 0.000 1.138 95 G CA 1.121 46.223 45.100 0.003 0.000 0.793 95 G HN 0.442 nan 8.290 nan 0.000 0.539 96 Q N -0.151 119.654 119.800 0.007 0.000 2.389 96 Q HA 0.531 4.885 4.340 0.023 0.000 0.277 96 Q C -1.288 174.719 176.000 0.013 0.000 1.082 96 Q CA -0.735 55.074 55.803 0.011 0.000 0.810 96 Q CB 2.135 30.881 28.738 0.013 0.000 1.374 96 Q HN 0.153 nan 8.270 nan 0.000 0.422 97 T N -0.601 113.962 114.554 0.015 0.000 2.893 97 T HA 0.721 5.085 4.350 0.023 0.000 0.291 97 T C -0.709 174.004 174.700 0.022 0.000 1.028 97 T CA -0.620 61.491 62.100 0.018 0.000 0.995 97 T CB 1.908 70.786 68.868 0.016 0.000 1.051 97 T HN 0.429 nan 8.240 nan 0.000 0.470 98 T N 2.757 117.327 114.554 0.028 0.000 2.879 98 T HA 0.587 4.951 4.350 0.023 0.000 0.290 98 T C -1.326 173.395 174.700 0.036 0.000 0.993 98 T CA -0.614 61.505 62.100 0.032 0.000 0.975 98 T CB 1.298 70.188 68.868 0.037 0.000 0.981 98 T HN 0.676 nan 8.240 nan 0.000 0.439 99 L N 3.552 124.793 121.223 0.030 0.000 2.316 99 L HA 0.590 4.944 4.340 0.023 0.000 0.280 99 L C -0.572 176.306 176.870 0.013 0.000 1.006 99 L CA -0.181 54.677 54.840 0.031 0.000 0.836 99 L CB 1.031 43.105 42.059 0.025 0.000 1.221 99 L HN 0.604 nan 8.230 nan 0.000 0.418 100 E N 3.393 123.601 120.200 0.014 0.000 2.212 100 E HA 0.690 5.054 4.350 0.023 0.000 0.268 100 E C -1.371 175.172 176.600 -0.095 0.000 0.902 100 E CA -0.894 55.442 56.400 -0.106 0.000 0.779 100 E CB 2.697 32.301 29.700 -0.159 0.000 1.172 100 E HN 0.365 nan 8.360 nan 0.000 0.409 101 V N 3.156 122.925 119.914 -0.241 0.000 2.604 101 V HA 0.521 4.655 4.120 0.023 0.000 0.305 101 V C -0.944 174.947 176.094 -0.337 0.000 1.043 101 V CA -0.713 61.516 62.300 -0.117 0.000 0.888 101 V CB 0.839 32.644 31.823 -0.031 0.000 0.995 101 V HN 0.530 nan 8.190 nan 0.000 0.429 102 F N 1.587 121.535 119.950 -0.003 0.000 2.631 102 F HA 0.613 5.157 4.527 0.027 0.000 0.328 102 F C 0.546 176.343 175.800 -0.004 0.000 1.067 102 F CA -1.237 56.753 58.000 -0.017 0.000 0.969 102 F CB 1.172 40.154 39.000 -0.029 0.000 1.332 102 F HN 0.220 nan 8.300 nan 0.000 0.490 103 K N 0.194 120.714 120.400 0.200 0.000 2.285 103 K HA 0.024 4.359 4.320 0.023 0.000 0.255 103 K C 1.249 177.912 176.600 0.105 0.000 1.000 103 K CA 0.684 57.041 56.287 0.117 0.000 0.887 103 K CB 0.302 32.853 32.500 0.085 0.000 0.997 103 K HN 0.782 nan 8.250 nan 0.000 0.510 104 S N -0.134 115.604 115.700 0.063 0.000 2.474 104 S HA -0.144 4.340 4.470 0.023 0.000 0.235 104 S C 0.909 175.521 174.600 0.021 0.000 0.997 104 S CA 1.325 59.551 58.200 0.042 0.000 0.949 104 S CB -0.226 62.992 63.200 0.030 0.000 0.766 104 S HN 0.615 nan 8.310 nan 0.000 0.517 105 D N 0.180 120.591 120.400 0.018 0.000 2.340 105 D HA 0.264 4.918 4.640 0.023 0.000 0.220 105 D C 1.464 177.740 176.300 -0.041 0.000 1.039 105 D CA 0.578 54.573 54.000 -0.008 0.000 0.866 105 D CB -0.771 40.027 40.800 -0.004 0.000 0.913 105 D HN 0.555 nan 8.370 nan 0.000 0.523 106 G N 0.044 108.823 108.800 -0.036 0.000 2.179 106 G HA2 -0.371 3.603 3.960 0.023 0.000 0.260 106 G HA3 -0.371 3.603 3.960 0.023 0.000 0.260 106 G C 1.217 176.016 174.900 -0.168 0.000 0.977 106 G CA 0.992 45.984 45.100 -0.180 0.000 0.641 106 G HN 0.610 nan 8.290 nan 0.000 0.533 107 S N -0.843 114.855 115.700 -0.004 0.000 2.327 107 S HA 0.230 4.714 4.470 0.023 0.000 0.213 107 S C 1.046 175.726 174.600 0.134 0.000 1.032 107 S CA 1.585 59.799 58.200 0.023 0.000 0.960 107 S CB -0.076 63.133 63.200 0.015 0.000 0.900 107 S HN 0.732 nan 8.310 nan 0.000 0.469 108 T N 2.835 117.481 114.554 0.154 0.000 2.837 108 T HA 0.541 4.905 4.350 0.023 0.000 0.285 108 T C -0.207 174.552 174.700 0.098 0.000 0.984 108 T CA -0.616 61.546 62.100 0.102 0.000 1.049 108 T CB 1.245 70.143 68.868 0.050 0.000 0.947 108 T HN 0.229 nan 8.240 nan 0.000 0.472 109 L N 3.114 124.251 121.223 -0.143 0.000 2.456 109 L HA 0.137 4.491 4.340 0.023 0.000 0.272 109 L C 1.059 177.785 176.870 -0.241 0.000 1.189 109 L CA -0.110 54.430 54.840 -0.500 0.000 0.846 109 L CB 0.740 42.216 42.059 -0.972 0.000 1.111 109 L HN 0.560 nan 8.230 nan 0.000 0.475 110 V N 0.656 120.470 119.914 -0.165 0.000 2.908 110 V HA 0.098 4.232 4.120 0.023 0.000 0.240 110 V C 0.437 176.648 176.094 0.195 0.000 1.117 110 V CA 0.864 63.193 62.300 0.048 0.000 1.133 110 V CB 0.953 32.785 31.823 0.014 0.000 0.857 110 V HN 0.881 nan 8.190 nan 0.000 0.478 111 S N -0.155 115.601 115.700 0.095 0.000 2.550 111 S HA 0.691 5.175 4.470 0.023 0.000 0.270 111 S C -1.136 173.523 174.600 0.098 0.000 1.145 111 S CA -0.746 57.554 58.200 0.167 0.000 0.852 111 S CB 2.850 66.083 63.200 0.054 0.000 1.119 111 S HN 0.247 nan 8.310 nan 0.000 0.465 112 K N 0.821 121.328 120.400 0.178 0.000 2.565 112 K HA 0.445 4.779 4.320 0.023 0.000 0.251 112 K C -1.918 174.725 176.600 0.072 0.000 0.956 112 K CA -0.444 55.905 56.287 0.104 0.000 0.809 112 K CB 1.730 34.340 32.500 0.183 0.000 1.267 112 K HN 0.777 nan 8.250 nan 0.000 0.438 113 K N 3.915 124.338 120.400 0.038 0.000 2.413 113 K HA 0.392 4.726 4.320 0.023 0.000 0.257 113 K C -1.524 175.093 176.600 0.029 0.000 0.946 113 K CA -0.710 55.594 56.287 0.028 0.000 0.823 113 K CB 1.713 34.224 32.500 0.018 0.000 1.109 113 K HN 0.302 nan 8.250 nan 0.000 0.427 114 V N 3.546 123.478 119.914 0.029 0.000 2.409 114 V HA 0.316 4.450 4.120 0.023 0.000 0.291 114 V C -0.477 175.630 176.094 0.021 0.000 1.020 114 V CA -0.718 61.598 62.300 0.027 0.000 0.848 114 V CB 1.723 33.565 31.823 0.032 0.000 0.990 114 V HN 0.814 nan 8.190 nan 0.000 0.430 115 T N 3.799 118.364 114.554 0.018 0.000 2.758 115 T HA 0.422 4.786 4.350 0.023 0.000 0.285 115 T C 0.273 174.981 174.700 0.014 0.000 0.981 115 T CA -0.197 61.911 62.100 0.014 0.000 0.965 115 T CB 1.289 70.163 68.868 0.011 0.000 0.927 115 T HN 0.650 nan 8.240 nan 0.000 0.448 116 S N 1.684 117.392 115.700 0.013 0.000 2.713 116 S HA 0.218 4.702 4.470 0.023 0.000 0.277 116 S C 1.675 176.282 174.600 0.010 0.000 1.168 116 S CA -1.043 57.165 58.200 0.013 0.000 0.994 116 S CB 0.867 64.075 63.200 0.014 0.000 1.054 116 S HN 0.837 nan 8.310 nan 0.000 0.555 117 K N 0.671 121.077 120.400 0.009 0.000 2.439 117 K HA -0.079 4.255 4.320 0.023 0.000 0.197 117 K C 0.428 177.032 176.600 0.007 0.000 1.041 117 K CA 1.400 57.692 56.287 0.007 0.000 0.970 117 K CB -0.299 32.205 32.500 0.006 0.000 0.773 117 K HN 0.565 nan 8.250 nan 0.000 0.479 118 D N 1.193 121.598 120.400 0.008 0.000 2.349 118 D HA -0.084 4.571 4.640 0.023 0.000 0.224 118 D C -0.016 176.288 176.300 0.006 0.000 1.029 118 D CA 0.119 54.124 54.000 0.007 0.000 0.879 118 D CB 0.184 40.990 40.800 0.009 0.000 0.906 118 D HN 0.080 nan 8.370 nan 0.000 0.528 119 K N -0.322 120.082 120.400 0.006 0.000 3.446 119 K HA -0.152 4.182 4.320 0.023 0.000 0.312 119 K C 0.250 176.853 176.600 0.005 0.000 1.329 119 K CA 0.922 57.212 56.287 0.005 0.000 0.935 119 K CB -3.068 29.433 32.500 0.003 0.000 1.281 119 K HN 0.556 nan 8.250 nan 0.000 0.457 120 S N 0.607 116.311 115.700 0.007 0.000 2.593 120 S HA 0.536 5.020 4.470 0.023 0.000 0.269 120 S C 0.460 175.065 174.600 0.009 0.000 1.334 120 S CA 0.155 58.359 58.200 0.008 0.000 1.015 120 S CB 1.842 65.049 63.200 0.011 0.000 0.912 120 S HN 0.497 nan 8.310 nan 0.000 0.541 121 S N 0.042 115.747 115.700 0.009 0.000 2.569 121 S HA 0.770 5.254 4.470 0.023 0.000 0.280 121 S C -0.671 173.938 174.600 0.014 0.000 1.111 121 S CA -0.607 57.599 58.200 0.011 0.000 0.887 121 S CB 1.426 64.630 63.200 0.007 0.000 1.095 121 S HN 1.295 nan 8.310 nan 0.000 0.476 122 T N -0.847 113.718 114.554 0.018 0.000 2.812 122 T HA 0.667 5.031 4.350 0.023 0.000 0.282 122 T C -1.088 173.621 174.700 0.015 0.000 0.990 122 T CA -0.634 61.478 62.100 0.021 0.000 0.960 122 T CB 1.190 70.075 68.868 0.029 0.000 0.948 122 T HN 0.708 nan 8.240 nan 0.000 0.438 123 E N 2.257 122.458 120.200 0.003 0.000 2.191 123 E HA 0.411 4.775 4.350 0.023 0.000 0.263 123 E C -0.755 175.819 176.600 -0.045 0.000 0.881 123 E CA -0.688 55.707 56.400 -0.009 0.000 0.757 123 E CB 1.985 31.678 29.700 -0.012 0.000 1.147 123 E HN 0.684 nan 8.360 nan 0.000 0.414 124 E N 2.234 122.391 120.200 -0.071 0.000 2.256 124 E HA 0.399 4.763 4.350 0.023 0.000 0.267 124 E C -0.895 175.521 176.600 -0.305 0.000 0.892 124 E CA -0.817 55.431 56.400 -0.253 0.000 0.775 124 E CB 2.151 31.631 29.700 -0.367 0.000 1.207 124 E HN 0.156 nan 8.360 nan 0.000 0.420 125 K N 1.564 121.698 120.400 -0.443 0.000 2.208 125 K HA 0.578 4.912 4.320 0.023 0.000 0.247 125 K C -1.129 175.087 176.600 -0.641 0.000 0.953 125 K CA -0.667 55.421 56.287 -0.332 0.000 0.837 125 K CB 1.286 33.697 32.500 -0.148 0.000 1.131 125 K HN 0.259 nan 8.250 nan 0.000 0.431 126 F N 0.910 120.838 119.950 -0.037 0.000 2.577 126 F HA 0.280 4.822 4.527 0.025 0.000 0.318 126 F C 0.565 176.352 175.800 -0.021 0.000 1.065 126 F CA -1.119 56.863 58.000 -0.031 0.000 0.929 126 F CB 1.251 40.225 39.000 -0.044 0.000 1.237 126 F HN 0.590 nan 8.300 nan 0.000 0.468 127 N N 0.288 119.080 118.700 0.153 0.000 2.431 127 N HA 0.138 4.892 4.740 0.023 0.000 0.289 127 N C 0.400 175.965 175.510 0.093 0.000 1.277 127 N CA -0.399 52.704 53.050 0.089 0.000 0.972 127 N CB 0.207 38.726 38.487 0.053 0.000 1.143 127 N HN 0.574 nan 8.380 nan 0.000 0.578 128 E N -0.798 119.437 120.200 0.059 0.000 2.268 128 E HA -0.053 4.311 4.350 0.023 0.000 0.195 128 E C 0.732 177.360 176.600 0.046 0.000 0.995 128 E CA 1.160 57.589 56.400 0.049 0.000 0.836 128 E CB -0.114 29.607 29.700 0.035 0.000 0.763 128 E HN 0.552 nan 8.360 nan 0.000 0.491 129 K N -0.643 119.787 120.400 0.050 0.000 2.404 129 K HA 0.155 4.489 4.320 0.023 0.000 0.194 129 K C 0.685 177.315 176.600 0.051 0.000 1.023 129 K CA 0.458 56.770 56.287 0.043 0.000 1.094 129 K CB 0.681 33.204 32.500 0.038 0.000 0.841 129 K HN 0.224 nan 8.250 nan 0.000 0.523 130 G N 2.212 111.057 108.800 0.076 0.000 2.143 130 G HA2 -0.272 3.702 3.960 0.023 0.000 0.248 130 G HA3 -0.272 3.702 3.960 0.023 0.000 0.248 130 G C -0.511 174.508 174.900 0.198 0.000 0.991 130 G CA -0.013 45.127 45.100 0.068 0.000 0.689 130 G HN 0.391 nan 8.290 nan 0.000 0.522 131 E N -0.245 120.079 120.200 0.207 0.000 2.249 131 E HA 0.485 4.849 4.350 0.023 0.000 0.280 131 E C 0.619 177.340 176.600 0.201 0.000 1.016 131 E CA -0.901 55.614 56.400 0.192 0.000 0.830 131 E CB 2.092 31.844 29.700 0.087 0.000 1.081 131 E HN 0.099 nan 8.360 nan 0.000 0.395 132 V N 3.017 123.002 119.914 0.118 0.000 2.599 132 V HA -0.093 4.041 4.120 0.023 0.000 0.300 132 V C 1.165 177.162 176.094 -0.161 0.000 1.034 132 V CA 1.093 63.257 62.300 -0.227 0.000 1.115 132 V CB 0.892 32.591 31.823 -0.207 0.000 0.934 132 V HN 0.908 nan 8.190 nan 0.000 0.485 133 S N 2.329 117.898 115.700 -0.219 0.000 2.549 133 S HA 0.268 4.752 4.470 0.023 0.000 0.225 133 S C 0.294 174.828 174.600 -0.109 0.000 1.039 133 S CA -0.169 57.960 58.200 -0.118 0.000 0.942 133 S CB 0.438 63.592 63.200 -0.077 0.000 0.881 133 S HN 0.792 nan 8.310 nan 0.000 0.503 134 E N 0.589 120.690 120.200 -0.165 0.000 2.343 134 E HA 0.488 4.852 4.350 0.023 0.000 0.278 134 E C -2.009 174.517 176.600 -0.123 0.000 0.910 134 E CA -0.568 55.770 56.400 -0.102 0.000 0.757 134 E CB 1.714 31.362 29.700 -0.088 0.000 1.218 134 E HN 0.200 nan 8.360 nan 0.000 0.435 135 K N 5.608 125.998 120.400 -0.017 0.000 2.565 135 K HA 0.345 4.679 4.320 0.023 0.000 0.249 135 K C -1.417 175.225 176.600 0.070 0.000 0.958 135 K CA -0.680 55.614 56.287 0.012 0.000 0.806 135 K CB 0.920 33.446 32.500 0.043 0.000 1.194 135 K HN 0.403 nan 8.250 nan 0.000 0.434 136 I N 6.334 126.912 120.570 0.013 0.000 2.355 136 I HA 0.346 4.530 4.170 0.023 0.000 0.288 136 I C -0.017 176.104 176.117 0.006 0.000 0.999 136 I CA -0.768 60.527 61.300 -0.008 0.000 1.163 136 I CB 1.127 39.108 38.000 -0.031 0.000 1.316 136 I HN 0.566 nan 8.210 nan 0.000 0.454 137 I N 5.771 126.347 120.570 0.010 0.000 2.321 137 I HA 0.244 4.428 4.170 0.023 0.000 0.291 137 I C 0.148 176.258 176.117 -0.011 0.000 0.998 137 I CA -0.120 61.191 61.300 0.019 0.000 1.227 137 I CB 1.327 39.360 38.000 0.055 0.000 1.368 137 I HN 0.467 nan 8.210 nan 0.000 0.466 138 T N 6.161 120.710 114.554 -0.008 0.000 2.770 138 T HA 0.414 4.778 4.350 0.023 0.000 0.297 138 T C 0.146 174.841 174.700 -0.008 0.000 0.997 138 T CA -0.711 61.379 62.100 -0.016 0.000 0.949 138 T CB 0.628 69.486 68.868 -0.016 0.000 0.941 138 T HN 0.373 nan 8.240 nan 0.000 0.457 139 R N 1.436 121.930 120.500 -0.011 0.000 2.707 139 R HA 0.494 4.848 4.340 0.023 0.000 0.270 139 R C 1.739 178.036 176.300 -0.005 0.000 1.083 139 R CA -0.040 56.058 56.100 -0.003 0.000 1.182 139 R CB -0.042 30.256 30.300 -0.004 0.000 1.084 139 R HN 0.711 nan 8.270 nan 0.000 0.528 140 A N 1.289 124.110 122.820 0.000 0.000 1.948 140 A HA -0.224 4.110 4.320 0.023 0.000 0.220 140 A C 1.240 178.822 177.584 -0.005 0.000 1.177 140 A CA 2.081 54.117 52.037 -0.001 0.000 0.636 140 A CB -0.722 18.279 19.000 0.003 0.000 0.815 140 A HN 0.864 nan 8.150 nan 0.000 0.449 141 D N -2.375 118.022 120.400 -0.006 0.000 2.349 141 D HA 0.264 4.918 4.640 0.023 0.000 0.224 141 D C 1.202 177.490 176.300 -0.019 0.000 1.029 141 D CA 1.116 55.109 54.000 -0.011 0.000 0.879 141 D CB -0.510 40.284 40.800 -0.009 0.000 0.906 141 D HN 0.833 nan 8.370 nan 0.000 0.528 142 G N -0.045 108.742 108.800 -0.021 0.000 2.217 142 G HA2 -0.281 3.693 3.960 0.023 0.000 0.246 142 G HA3 -0.281 3.693 3.960 0.023 0.000 0.246 142 G C 0.572 175.447 174.900 -0.043 0.000 0.990 142 G CA 0.451 45.534 45.100 -0.029 0.000 0.627 142 G HN 0.809 nan 8.290 nan 0.000 0.522 143 T N -0.722 113.803 114.554 -0.047 0.000 2.856 143 T HA 0.644 5.008 4.350 0.023 0.000 0.306 143 T C 0.299 174.963 174.700 -0.060 0.000 1.062 143 T CA 0.153 62.213 62.100 -0.067 0.000 1.083 143 T CB 1.498 70.325 68.868 -0.070 0.000 0.984 143 T HN 0.637 nan 8.240 nan 0.000 0.542 144 R N 0.808 121.260 120.500 -0.079 0.000 2.771 144 R HA 0.592 4.946 4.340 0.023 0.000 0.274 144 R C -1.081 175.148 176.300 -0.117 0.000 0.987 144 R CA -0.972 55.079 56.100 -0.082 0.000 0.908 144 R CB 1.913 32.163 30.300 -0.084 0.000 1.213 144 R HN 0.539 nan 8.270 nan 0.000 0.468 145 L N 1.825 122.966 121.223 -0.137 0.000 2.313 145 L HA 0.430 4.784 4.340 0.023 0.000 0.283 145 L C -0.361 176.290 176.870 -0.365 0.000 1.013 145 L CA -0.427 54.243 54.840 -0.284 0.000 0.816 145 L CB 1.776 43.681 42.059 -0.257 0.000 1.236 145 L HN 0.488 nan 8.230 nan 0.000 0.419 146 E N 3.368 123.287 120.200 -0.470 0.000 2.155 146 E HA 0.375 4.739 4.350 0.023 0.000 0.264 146 E C -1.701 174.631 176.600 -0.446 0.000 0.886 146 E CA -0.647 55.555 56.400 -0.331 0.000 0.752 146 E CB 1.805 31.395 29.700 -0.184 0.000 1.133 146 E HN 0.307 nan 8.360 nan 0.000 0.414 147 Y N 1.391 121.664 120.300 -0.044 0.000 2.328 147 Y HA 0.314 4.860 4.550 -0.006 0.000 0.337 147 Y C 0.492 176.359 175.900 -0.054 0.000 0.966 147 Y CA -0.694 57.379 58.100 -0.046 0.000 1.136 147 Y CB 1.806 40.237 38.460 -0.049 0.000 1.170 147 Y HN 0.376 nan 8.280 nan 0.000 0.470 148 T N -1.696 112.914 114.554 0.092 0.000 2.906 148 T HA 0.606 4.970 4.350 0.023 0.000 0.295 148 T C 0.600 175.315 174.700 0.024 0.000 1.075 148 T CA -0.659 61.459 62.100 0.029 0.000 1.005 148 T CB 1.678 70.546 68.868 0.000 0.000 1.136 148 T HN 1.147 nan 8.240 nan 0.000 0.498 149 G N 1.280 110.081 108.800 0.002 0.000 2.323 149 G HA2 -0.202 3.772 3.960 0.023 0.000 0.292 149 G HA3 -0.202 3.772 3.960 0.023 0.000 0.292 149 G C 0.032 174.930 174.900 -0.002 0.000 1.040 149 G CA 0.141 45.241 45.100 -0.001 0.000 0.942 149 G HN 0.999 nan 8.290 nan 0.000 0.506 150 I N 0.105 120.668 120.570 -0.012 0.000 2.496 150 I HA 0.238 4.422 4.170 0.023 0.000 0.285 150 I C 0.764 176.867 176.117 -0.024 0.000 1.080 150 I CA -0.190 61.096 61.300 -0.023 0.000 1.404 150 I CB 0.666 38.638 38.000 -0.046 0.000 1.403 150 I HN -0.057 nan 8.210 nan 0.000 0.539 151 K N 3.336 123.724 120.400 -0.020 0.000 2.267 151 K HA 0.314 4.648 4.320 0.023 0.000 0.236 151 K C 1.066 177.657 176.600 -0.014 0.000 1.030 151 K CA -0.499 55.780 56.287 -0.013 0.000 0.930 151 K CB 1.024 33.518 32.500 -0.010 0.000 1.182 151 K HN 0.609 nan 8.250 nan 0.000 0.474 152 S N -0.298 115.398 115.700 -0.007 0.000 2.481 152 S HA -0.123 4.361 4.470 0.023 0.000 0.231 152 S C 0.816 175.411 174.600 -0.009 0.000 0.996 152 S CA 1.217 59.415 58.200 -0.003 0.000 0.942 152 S CB -0.304 62.898 63.200 0.003 0.000 0.768 152 S HN 0.599 nan 8.310 nan 0.000 0.520 153 D N 0.405 120.796 120.400 -0.014 0.000 2.328 153 D HA 0.230 4.884 4.640 0.023 0.000 0.221 153 D C 1.365 177.646 176.300 -0.030 0.000 1.072 153 D CA 0.482 54.471 54.000 -0.018 0.000 0.850 153 D CB -0.751 40.039 40.800 -0.016 0.000 0.922 153 D HN 0.537 nan 8.370 nan 0.000 0.516 154 G N 0.432 109.209 108.800 -0.038 0.000 2.148 154 G HA2 -0.286 3.688 3.960 0.023 0.000 0.254 154 G HA3 -0.286 3.688 3.960 0.023 0.000 0.254 154 G C 0.350 175.208 174.900 -0.070 0.000 0.981 154 G CA 0.564 45.627 45.100 -0.063 0.000 0.670 154 G HN 0.817 nan 8.290 nan 0.000 0.528 155 S N -0.695 114.978 115.700 -0.044 0.000 2.632 155 S HA 0.928 5.412 4.470 0.023 0.000 0.271 155 S C 0.537 175.126 174.600 -0.019 0.000 1.260 155 S CA 0.564 58.745 58.200 -0.032 0.000 1.010 155 S CB 2.672 65.861 63.200 -0.019 0.000 0.965 155 S HN 2.051 nan 8.310 nan 0.000 0.534 156 G N 0.777 109.580 108.800 0.004 0.000 2.340 156 G HA2 0.430 4.404 3.960 0.023 0.000 0.299 156 G HA3 0.430 4.404 3.960 0.023 0.000 0.299 156 G C -1.899 173.034 174.900 0.056 0.000 1.291 156 G CA -0.947 44.171 45.100 0.029 0.000 0.841 156 G HN 0.611 nan 8.290 nan 0.000 0.500 157 K N -0.071 120.368 120.400 0.065 0.000 2.098 157 K HA 0.818 5.152 4.320 0.023 0.000 0.258 157 K C -0.167 176.491 176.600 0.096 0.000 0.973 157 K CA -0.280 56.042 56.287 0.058 0.000 0.898 157 K CB 1.738 34.253 32.500 0.025 0.000 1.057 157 K HN 0.987 nan 8.250 nan 0.000 0.447 158 A N 1.863 124.713 122.820 0.051 0.000 2.435 158 A HA 0.644 4.978 4.320 0.023 0.000 0.304 158 A C -0.990 176.532 177.584 -0.103 0.000 1.064 158 A CA -0.661 51.355 52.037 -0.034 0.000 0.727 158 A CB 1.466 20.509 19.000 0.071 0.000 1.284 158 A HN 0.617 nan 8.150 nan 0.000 0.415 159 K N 1.140 121.416 120.400 -0.206 0.000 2.498 159 K HA 0.471 4.806 4.320 0.023 0.000 0.254 159 K C -1.373 175.110 176.600 -0.195 0.000 0.933 159 K CA -0.294 55.904 56.287 -0.149 0.000 0.806 159 K CB 2.025 34.457 32.500 -0.114 0.000 1.301 159 K HN 0.785 nan 8.250 nan 0.000 0.432 160 E N 3.105 123.230 120.200 -0.125 0.000 2.145 160 E HA 0.285 4.649 4.350 0.023 0.000 0.270 160 E C -1.393 175.137 176.600 -0.117 0.000 0.906 160 E CA -0.847 55.481 56.400 -0.120 0.000 0.761 160 E CB 1.665 31.323 29.700 -0.070 0.000 1.116 160 E HN 0.279 nan 8.360 nan 0.000 0.408 161 V N 6.430 126.263 119.914 -0.135 0.000 2.318 161 V HA 0.243 4.377 4.120 0.023 0.000 0.271 161 V C -0.089 175.888 176.094 -0.195 0.000 1.030 161 V CA -0.623 61.588 62.300 -0.149 0.000 0.844 161 V CB 0.519 32.273 31.823 -0.114 0.000 1.015 161 V HN 0.625 nan 8.190 nan 0.000 0.460 162 L N 3.346 124.371 121.223 -0.331 0.000 2.347 162 L HA 0.546 4.900 4.340 0.023 0.000 0.268 162 L C 0.396 177.037 176.870 -0.381 0.000 1.019 162 L CA -0.875 53.706 54.840 -0.431 0.000 0.806 162 L CB 1.106 42.661 42.059 -0.840 0.000 1.339 162 L HN 0.541 nan 8.230 nan 0.000 0.463 163 K N 0.110 120.338 120.400 -0.286 0.000 2.336 163 K HA 0.359 4.693 4.320 0.023 0.000 0.290 163 K C 0.699 177.232 176.600 -0.112 0.000 1.067 163 K CA 0.901 57.099 56.287 -0.148 0.000 0.962 163 K CB -0.192 32.267 32.500 -0.068 0.000 1.008 163 K HN 0.801 nan 8.250 nan 0.000 0.467 164 G N 3.248 112.016 108.800 -0.053 0.000 2.232 164 G HA2 -0.265 3.709 3.960 0.023 0.000 0.226 164 G HA3 -0.265 3.709 3.960 0.023 0.000 0.226 164 G C -0.731 174.284 174.900 0.191 0.000 0.996 164 G CA 0.384 45.542 45.100 0.096 0.000 0.626 164 G HN 0.754 nan 8.290 nan 0.000 0.509 165 Y N -1.877 118.416 120.300 -0.012 0.000 2.750 165 Y HA 0.710 5.281 4.550 0.035 0.000 0.335 165 Y C -0.538 175.354 175.900 -0.013 0.000 1.252 165 Y CA -1.285 56.808 58.100 -0.011 0.000 1.064 165 Y CB 0.903 39.358 38.460 -0.009 0.000 1.321 165 Y HN 1.147 nan 8.280 nan 0.000 0.451 166 V N 0.166 120.150 119.914 0.117 0.000 2.789 166 V HA 0.810 4.944 4.120 0.023 0.000 0.311 166 V C -1.315 174.849 176.094 0.117 0.000 1.073 166 V CA -1.176 61.141 62.300 0.029 0.000 0.921 166 V CB 1.687 33.506 31.823 -0.006 0.000 1.009 166 V HN 0.888 nan 8.190 nan 0.000 0.426 167 L N 2.934 124.201 121.223 0.073 0.000 2.325 167 L HA 0.730 5.084 4.340 0.023 0.000 0.278 167 L C -0.049 176.834 176.870 0.021 0.000 1.023 167 L CA -0.418 54.470 54.840 0.080 0.000 0.811 167 L CB 1.854 43.975 42.059 0.104 0.000 1.249 167 L HN 0.763 nan 8.230 nan 0.000 0.431 168 E N 0.969 121.180 120.200 0.020 0.000 2.256 168 E HA 0.785 5.149 4.350 0.023 0.000 0.267 168 E C -0.237 176.365 176.600 0.003 0.000 0.892 168 E CA -0.620 55.780 56.400 0.000 0.000 0.775 168 E CB 2.786 32.488 29.700 0.002 0.000 1.207 168 E HN 0.769 nan 8.360 nan 0.000 0.420 169 G N 0.671 109.471 108.800 -0.000 0.000 2.512 169 G HA2 0.364 4.338 3.960 0.023 0.000 0.186 169 G HA3 0.364 4.338 3.960 0.023 0.000 0.186 169 G C -1.003 173.909 174.900 0.020 0.000 1.189 169 G CA -0.011 45.094 45.100 0.008 0.000 0.994 169 G HN 0.574 nan 8.290 nan 0.000 0.506 170 T N -2.033 112.540 114.554 0.033 0.000 2.901 170 T HA 0.720 5.084 4.350 0.023 0.000 0.293 170 T C -1.429 173.317 174.700 0.077 0.000 1.084 170 T CA -0.609 61.519 62.100 0.047 0.000 1.008 170 T CB 2.095 70.977 68.868 0.023 0.000 1.170 170 T HN 1.317 nan 8.240 nan 0.000 0.509 171 L N 2.032 123.303 121.223 0.079 0.000 2.346 171 L HA 0.830 5.184 4.340 0.023 0.000 0.276 171 L C 0.040 176.904 176.870 -0.010 0.000 1.006 171 L CA 0.100 54.969 54.840 0.049 0.000 0.817 171 L CB 1.970 44.055 42.059 0.043 0.000 1.272 171 L HN 1.238 nan 8.230 nan 0.000 0.421 172 T N 1.060 115.595 114.554 -0.033 0.000 2.888 172 T HA 0.689 5.053 4.350 0.023 0.000 0.288 172 T C 0.839 175.499 174.700 -0.066 0.000 1.063 172 T CA -0.209 61.865 62.100 -0.043 0.000 1.010 172 T CB 1.313 70.163 68.868 -0.030 0.000 1.214 172 T HN 0.710 nan 8.240 nan 0.000 0.533 173 A N -0.273 122.512 122.820 -0.058 0.000 2.121 173 A HA 0.049 4.383 4.320 0.023 0.000 0.218 173 A C 1.960 179.512 177.584 -0.053 0.000 1.154 173 A CA 1.269 53.269 52.037 -0.062 0.000 0.679 173 A CB -0.903 18.069 19.000 -0.047 0.000 0.795 173 A HN 0.907 nan 8.150 nan 0.000 0.458 174 E N -0.386 119.788 120.200 -0.043 0.000 2.102 174 E HA 0.023 4.387 4.350 0.023 0.000 0.190 174 E C 0.403 176.980 176.600 -0.039 0.000 0.971 174 E CA 1.031 57.409 56.400 -0.037 0.000 0.821 174 E CB 0.085 29.767 29.700 -0.030 0.000 0.777 174 E HN 0.781 nan 8.360 nan 0.000 0.460 175 K N -0.528 119.848 120.400 -0.040 0.000 2.607 175 K HA 0.337 4.671 4.320 0.023 0.000 0.287 175 K C -1.294 175.296 176.600 -0.016 0.000 0.996 175 K CA -0.731 55.536 56.287 -0.033 0.000 0.876 175 K CB 1.649 34.127 32.500 -0.037 0.000 1.496 175 K HN -0.286 nan 8.250 nan 0.000 0.415 176 T N 1.560 116.123 114.554 0.014 0.000 2.837 176 T HA 0.405 4.769 4.350 0.023 0.000 0.285 176 T C -0.847 173.864 174.700 0.018 0.000 0.984 176 T CA -0.240 61.900 62.100 0.068 0.000 1.049 176 T CB 1.209 70.177 68.868 0.168 0.000 0.947 176 T HN 0.507 nan 8.240 nan 0.000 0.472 177 T N 4.200 118.763 114.554 0.015 0.000 2.847 177 T HA 0.513 4.877 4.350 0.023 0.000 0.291 177 T C -0.495 174.201 174.700 -0.007 0.000 0.998 177 T CA -0.584 61.505 62.100 -0.018 0.000 0.967 177 T CB 0.460 69.312 68.868 -0.026 0.000 0.954 177 T HN 0.327 nan 8.240 nan 0.000 0.441 178 L N 3.231 124.444 121.223 -0.017 0.000 2.322 178 L HA 0.832 5.187 4.340 0.023 0.000 0.281 178 L C -0.577 176.292 176.870 -0.001 0.000 1.014 178 L CA -1.090 53.749 54.840 -0.001 0.000 0.815 178 L CB 1.750 43.814 42.059 0.009 0.000 1.247 178 L HN 0.314 nan 8.230 nan 0.000 0.421 179 V N 3.477 123.396 119.914 0.009 0.000 2.709 179 V HA 0.567 4.701 4.120 0.023 0.000 0.308 179 V C -0.465 175.641 176.094 0.020 0.000 1.062 179 V CA -0.646 61.658 62.300 0.007 0.000 0.901 179 V CB 2.672 34.495 31.823 -0.000 0.000 1.003 179 V HN 0.429 nan 8.190 nan 0.000 0.425 180 V N 4.194 124.121 119.914 0.022 0.000 2.588 180 V HA 0.541 4.675 4.120 0.023 0.000 0.304 180 V C -0.388 175.715 176.094 0.014 0.000 1.042 180 V CA -0.949 61.365 62.300 0.022 0.000 0.877 180 V CB 2.025 33.866 31.823 0.030 0.000 0.996 180 V HN 0.832 nan 8.190 nan 0.000 0.425 181 K N 2.928 123.334 120.400 0.009 0.000 2.270 181 K HA 0.771 5.105 4.320 0.023 0.000 0.255 181 K C -1.005 175.597 176.600 0.004 0.000 0.936 181 K CA -0.757 55.534 56.287 0.006 0.000 0.809 181 K CB 2.433 34.935 32.500 0.004 0.000 1.131 181 K HN 0.696 nan 8.250 nan 0.000 0.427 182 E N 1.463 121.666 120.200 0.004 0.000 2.313 182 E HA 0.367 4.731 4.350 0.023 0.000 0.280 182 E C 0.052 176.654 176.600 0.003 0.000 0.898 182 E CA 0.251 56.653 56.400 0.002 0.000 0.803 182 E CB 1.085 30.786 29.700 0.002 0.000 1.286 182 E HN 0.690 nan 8.360 nan 0.000 0.401 183 G N 3.309 112.110 108.800 0.002 0.000 2.583 183 G HA2 -0.375 3.599 3.960 0.023 0.000 0.292 183 G HA3 -0.375 3.599 3.960 0.023 0.000 0.292 183 G C 0.818 175.720 174.900 0.003 0.000 1.203 183 G CA 0.791 45.892 45.100 0.002 0.000 0.987 183 G HN 1.165 nan 8.290 nan 0.000 0.554 184 T N -1.349 113.207 114.554 0.003 0.000 3.163 184 T HA 0.540 4.904 4.350 0.023 0.000 0.252 184 T C 0.582 175.285 174.700 0.004 0.000 1.056 184 T CA 0.654 62.756 62.100 0.003 0.000 0.947 184 T CB 0.345 69.214 68.868 0.002 0.000 1.016 184 T HN 0.884 nan 8.240 nan 0.000 0.554 185 V N 2.140 122.057 119.914 0.006 0.000 2.481 185 V HA 0.461 4.596 4.120 0.023 0.000 0.286 185 V C 0.123 176.222 176.094 0.008 0.000 1.042 185 V CA -0.486 61.819 62.300 0.009 0.000 0.928 185 V CB 1.435 33.266 31.823 0.013 0.000 0.986 185 V HN 0.388 nan 8.190 nan 0.000 0.462 186 T N 6.042 120.599 114.554 0.006 0.000 2.815 186 T HA 0.501 4.865 4.350 0.023 0.000 0.289 186 T C -0.648 174.054 174.700 0.003 0.000 1.000 186 T CA -0.265 61.837 62.100 0.003 0.000 0.958 186 T CB 1.170 70.036 68.868 -0.003 0.000 0.944 186 T HN 0.419 nan 8.240 nan 0.000 0.442 187 L N 3.564 124.793 121.223 0.010 0.000 2.275 187 L HA 0.659 5.013 4.340 0.023 0.000 0.288 187 L C -0.399 176.465 176.870 -0.011 0.000 1.046 187 L CA 0.205 55.053 54.840 0.012 0.000 0.805 187 L CB 1.168 43.258 42.059 0.052 0.000 1.193 187 L HN 0.532 nan 8.230 nan 0.000 0.426 188 S N 4.818 120.486 115.700 -0.055 0.000 2.552 188 S HA 0.437 4.921 4.470 0.023 0.000 0.314 188 S C -0.758 173.740 174.600 -0.170 0.000 1.099 188 S CA -0.720 57.429 58.200 -0.086 0.000 1.070 188 S CB 1.169 64.318 63.200 -0.086 0.000 0.998 188 S HN 0.555 nan 8.310 nan 0.000 0.474 189 K N 3.485 123.792 120.400 -0.154 0.000 2.263 189 K HA 0.293 4.627 4.320 0.023 0.000 0.272 189 K C -0.928 175.558 176.600 -0.190 0.000 1.033 189 K CA -0.524 55.614 56.287 -0.249 0.000 0.884 189 K CB 0.354 32.763 32.500 -0.151 0.000 1.107 189 K HN 0.497 nan 8.250 nan 0.000 0.460 190 N N 4.856 123.403 118.700 -0.256 0.000 2.399 190 N HA 0.371 5.125 4.740 0.023 0.000 0.295 190 N C -0.730 174.692 175.510 -0.146 0.000 1.048 190 N CA -0.376 52.569 53.050 -0.174 0.000 0.886 190 N CB 1.520 39.892 38.487 -0.191 0.000 1.185 190 N HN 0.505 nan 8.380 nan 0.000 0.487 191 I N 1.186 121.715 120.570 -0.068 0.000 2.411 191 I HA 0.123 4.307 4.170 0.023 0.000 0.284 191 I C 0.793 176.898 176.117 -0.020 0.000 1.012 191 I CA -0.669 60.613 61.300 -0.030 0.000 1.119 191 I CB 1.339 39.351 38.000 0.021 0.000 1.261 191 I HN 0.433 nan 8.210 nan 0.000 0.448 192 S N 5.172 120.856 115.700 -0.027 0.000 2.589 192 S HA 0.108 4.592 4.470 0.023 0.000 0.265 192 S C 1.239 175.828 174.600 -0.018 0.000 1.342 192 S CA -0.373 57.812 58.200 -0.024 0.000 1.005 192 S CB 1.267 64.456 63.200 -0.020 0.000 0.909 192 S HN 0.783 nan 8.310 nan 0.000 0.555 193 K N 0.666 121.050 120.400 -0.027 0.000 2.173 193 K HA -0.172 4.162 4.320 0.023 0.000 0.207 193 K C 1.973 178.561 176.600 -0.020 0.000 1.046 193 K CA 1.864 58.131 56.287 -0.034 0.000 0.929 193 K CB -0.652 31.826 32.500 -0.037 0.000 0.720 193 K HN 0.829 nan 8.250 nan 0.000 0.453 194 S N -1.615 114.080 115.700 -0.009 0.000 2.593 194 S HA 0.130 4.614 4.470 0.023 0.000 0.217 194 S C 1.203 175.809 174.600 0.011 0.000 0.966 194 S CA 0.545 58.745 58.200 0.001 0.000 0.914 194 S CB 0.464 63.667 63.200 0.004 0.000 0.776 194 S HN 0.538 nan 8.310 nan 0.000 0.523 195 G N 0.496 109.303 108.800 0.013 0.000 2.179 195 G HA2 -0.063 3.911 3.960 0.023 0.000 0.220 195 G HA3 -0.063 3.911 3.960 0.023 0.000 0.220 195 G C 0.206 175.124 174.900 0.029 0.000 0.990 195 G CA -0.232 44.883 45.100 0.025 0.000 0.646 195 G HN 1.269 nan 8.290 nan 0.000 0.517 196 A N 0.424 123.258 122.820 0.023 0.000 2.454 196 A HA 0.645 4.979 4.320 0.023 0.000 0.260 196 A C 0.593 178.183 177.584 0.010 0.000 1.106 196 A CA 0.299 52.358 52.037 0.035 0.000 0.780 196 A CB 0.787 19.809 19.000 0.037 0.000 1.044 196 A HN 1.125 nan 8.150 nan 0.000 0.498 197 V N 3.449 123.383 119.914 0.032 0.000 2.465 197 V HA 0.546 4.680 4.120 0.023 0.000 0.279 197 V C 0.551 176.560 176.094 -0.142 0.000 1.045 197 V CA 0.369 62.640 62.300 -0.049 0.000 0.938 197 V CB 0.959 32.790 31.823 0.013 0.000 0.986 197 V HN 1.132 nan 8.190 nan 0.000 0.467 198 S N 3.841 119.253 115.700 -0.481 0.000 2.588 198 S HA 0.893 5.377 4.470 0.023 0.000 0.275 198 S C -1.161 172.659 174.600 -1.299 0.000 1.130 198 S CA -0.781 56.745 58.200 -1.124 0.000 0.855 198 S CB 2.147 64.914 63.200 -0.722 0.000 1.116 198 S HN 0.405 nan 8.310 nan 0.000 0.472 199 V N 1.574 120.378 119.914 -1.849 0.000 2.789 199 V HA 0.730 4.864 4.120 0.023 0.000 0.311 199 V C -0.668 175.082 176.094 -0.572 0.000 1.073 199 V CA -0.701 60.964 62.300 -1.058 0.000 0.921 199 V CB 1.671 32.798 31.823 -1.160 0.000 1.009 199 V HN 1.122 nan 8.190 nan 0.000 0.426 200 E N 3.887 123.904 120.200 -0.304 0.000 2.393 200 E HA 0.821 5.185 4.350 0.023 0.000 0.273 200 E C -1.654 174.909 176.600 -0.061 0.000 0.918 200 E CA -0.973 55.349 56.400 -0.131 0.000 0.773 200 E CB 3.274 32.904 29.700 -0.116 0.000 1.275 200 E HN 0.535 nan 8.360 nan 0.000 0.451 201 L N 1.675 122.892 121.223 -0.011 0.000 2.410 201 L HA 0.567 4.921 4.340 0.023 0.000 0.270 201 L C -1.925 174.948 176.870 0.005 0.000 0.983 201 L CA -0.537 54.308 54.840 0.009 0.000 0.822 201 L CB 1.774 43.857 42.059 0.040 0.000 1.285 201 L HN 0.683 nan 8.230 nan 0.000 0.409 202 N N 2.696 121.397 118.700 0.001 0.000 2.352 202 N HA 0.431 5.185 4.740 0.023 0.000 0.291 202 N C -1.931 173.581 175.510 0.003 0.000 1.040 202 N CA -0.758 52.293 53.050 0.001 0.000 0.864 202 N CB 1.892 40.375 38.487 -0.007 0.000 1.440 202 N HN 0.444 nan 8.380 nan 0.000 0.483 203 D N 0.166 120.569 120.400 0.005 0.000 2.502 203 D HA 0.227 4.881 4.640 0.023 0.000 0.249 203 D C 0.358 176.660 176.300 0.003 0.000 1.092 203 D CA -0.558 53.445 54.000 0.005 0.000 0.839 203 D CB 1.426 42.231 40.800 0.007 0.000 1.264 203 D HN 0.579 nan 8.370 nan 0.000 0.511 204 T N 0.089 114.645 114.554 0.002 0.000 3.107 204 T HA 0.045 4.409 4.350 0.023 0.000 0.249 204 T C 0.646 175.346 174.700 0.001 0.000 1.096 204 T CA -0.470 61.630 62.100 0.001 0.000 1.012 204 T CB -0.048 68.820 68.868 0.000 0.000 0.977 204 T HN 0.229 nan 8.240 nan 0.000 0.527 205 D N 1.871 122.273 120.400 0.002 0.000 2.586 205 D HA 0.018 4.672 4.640 0.023 0.000 0.234 205 D C 0.655 176.956 176.300 0.001 0.000 1.132 205 D CA 0.245 54.246 54.000 0.002 0.000 0.860 205 D CB 0.870 41.671 40.800 0.003 0.000 1.159 205 D HN 0.214 nan 8.370 nan 0.000 0.490 206 S N 1.397 117.097 115.700 0.001 0.000 2.593 206 S HA -0.022 4.462 4.470 0.023 0.000 0.217 206 S C 0.777 175.377 174.600 0.000 0.000 0.966 206 S CA -0.256 57.944 58.200 0.000 0.000 0.914 206 S CB 0.201 63.401 63.200 0.000 0.000 0.776 206 S HN 0.432 nan 8.310 nan 0.000 0.523 207 S N 1.430 117.130 115.700 0.001 0.000 2.410 207 S HA 0.584 5.068 4.470 0.023 0.000 0.304 207 S C 1.134 175.735 174.600 0.000 0.000 1.095 207 S CA -0.438 57.762 58.200 0.000 0.000 1.089 207 S CB 0.972 64.173 63.200 0.001 0.000 0.968 207 S HN 0.304 nan 8.310 nan 0.000 0.480 208 A N 5.081 127.901 122.820 -0.000 0.000 1.986 208 A HA 0.012 4.346 4.320 0.023 0.000 0.220 208 A C 2.261 179.844 177.584 -0.002 0.000 1.171 208 A CA 1.935 53.972 52.037 -0.001 0.000 0.640 208 A CB -1.052 17.947 19.000 -0.002 0.000 0.811 208 A HN 1.216 nan 8.150 nan 0.000 0.451 209 A N -0.885 121.935 122.820 -0.001 0.000 2.014 209 A HA 0.045 4.379 4.320 0.023 0.000 0.218 209 A C 2.173 179.757 177.584 -0.000 0.000 1.163 209 A CA 2.091 54.128 52.037 -0.001 0.000 0.652 209 A CB -0.644 18.355 19.000 -0.001 0.000 0.808 209 A HN 0.760 nan 8.150 nan 0.000 0.449 210 T N -3.459 111.096 114.554 0.001 0.000 2.985 210 T HA 0.222 4.586 4.350 0.023 0.000 0.254 210 T C 0.672 175.374 174.700 0.003 0.000 1.021 210 T CA 0.015 62.116 62.100 0.002 0.000 0.957 210 T CB -0.209 68.660 68.868 0.003 0.000 1.047 210 T HN 0.323 nan 8.240 nan 0.000 0.511 211 K N 2.048 122.449 120.400 0.002 0.000 2.451 211 K HA 0.183 4.517 4.320 0.023 0.000 0.280 211 K C -0.767 175.836 176.600 0.004 0.000 1.020 211 K CA -0.183 56.106 56.287 0.003 0.000 1.008 211 K CB 0.377 32.878 32.500 0.002 0.000 0.917 211 K HN -0.058 nan 8.250 nan 0.000 0.478 212 K N 2.186 122.591 120.400 0.008 0.000 2.174 212 K HA 0.229 4.563 4.320 0.023 0.000 0.275 212 K C -0.464 176.144 176.600 0.013 0.000 1.015 212 K CA -0.280 56.014 56.287 0.012 0.000 0.933 212 K CB 1.793 34.304 32.500 0.019 0.000 1.025 212 K HN 0.773 nan 8.250 nan 0.000 0.463 213 T N -1.446 113.116 114.554 0.014 0.000 2.901 213 T HA 0.907 5.271 4.350 0.023 0.000 0.293 213 T C -0.949 173.769 174.700 0.030 0.000 1.084 213 T CA -1.079 61.031 62.100 0.018 0.000 1.008 213 T CB 1.974 70.848 68.868 0.011 0.000 1.170 213 T HN 0.466 nan 8.240 nan 0.000 0.509 214 A N 0.171 123.016 122.820 0.042 0.000 2.594 214 A HA 0.920 5.254 4.320 0.023 0.000 0.295 214 A C -0.909 176.726 177.584 0.085 0.000 1.071 214 A CA -0.710 51.369 52.037 0.069 0.000 0.685 214 A CB 1.247 20.305 19.000 0.096 0.000 1.285 214 A HN 1.682 nan 8.150 nan 0.000 0.405 215 A N 1.135 124.018 122.820 0.105 0.000 2.350 215 A HA 0.706 5.040 4.320 0.023 0.000 0.324 215 A C -0.871 176.839 177.584 0.211 0.000 1.118 215 A CA -0.381 51.731 52.037 0.126 0.000 0.783 215 A CB 0.912 19.952 19.000 0.067 0.000 1.236 215 A HN 1.349 nan 8.150 nan 0.000 0.457 216 W N 4.051 125.356 121.300 0.008 0.000 2.391 216 W HA 0.383 5.055 4.660 0.020 0.000 0.311 216 W C -1.072 175.455 176.519 0.014 0.000 1.087 216 W CA -0.562 56.787 57.345 0.007 0.000 1.209 216 W CB 1.256 30.703 29.460 -0.022 0.000 1.273 216 W HN 0.721 nan 8.180 nan 0.000 0.482 217 N N 3.338 121.608 118.700 -0.715 0.000 2.546 217 N HA 0.028 4.782 4.740 0.023 0.000 0.238 217 N C 0.962 175.889 175.510 -0.971 0.000 0.984 217 N CA 0.176 52.853 53.050 -0.622 0.000 0.935 217 N CB 1.413 39.688 38.487 -0.354 0.000 1.122 217 N HN 0.419 nan 8.380 nan 0.000 0.510 218 S N 1.476 116.784 115.700 -0.654 0.000 2.442 218 S HA -0.066 4.419 4.470 0.023 0.000 0.236 218 S C 1.771 176.248 174.600 -0.205 0.000 1.007 218 S CA 1.023 59.027 58.200 -0.325 0.000 0.965 218 S CB -0.332 62.893 63.200 0.042 0.000 0.773 218 S HN 0.497 nan 8.310 nan 0.000 0.504 219 G N 1.294 109.978 108.800 -0.193 0.000 2.572 219 G HA2 0.062 4.036 3.960 0.023 0.000 0.216 219 G HA3 0.062 4.036 3.960 0.023 0.000 0.216 219 G C 1.280 176.110 174.900 -0.116 0.000 1.133 219 G CA 1.071 46.104 45.100 -0.111 0.000 0.791 219 G HN 0.745 nan 8.290 nan 0.000 0.538 220 T N -4.217 110.224 114.554 -0.188 0.000 3.111 220 T HA 0.397 4.761 4.350 0.023 0.000 0.284 220 T C 0.890 175.485 174.700 -0.175 0.000 0.983 220 T CA 0.765 62.780 62.100 -0.141 0.000 0.900 220 T CB 0.246 69.042 68.868 -0.119 0.000 1.132 220 T HN 0.219 nan 8.240 nan 0.000 0.531 221 S N 1.028 116.533 115.700 -0.324 0.000 3.631 221 S HA -0.143 4.341 4.470 0.023 0.000 0.366 221 S C -0.049 174.372 174.600 -0.299 0.000 0.993 221 S CA 0.954 58.961 58.200 -0.322 0.000 1.167 221 S CB -1.714 61.568 63.200 0.137 0.000 0.909 221 S HN 0.838 nan 8.310 nan 0.000 0.478 222 T N 2.062 116.244 114.554 -0.620 0.000 2.812 222 T HA 0.563 4.927 4.350 0.023 0.000 0.282 222 T C -0.568 174.088 174.700 -0.074 0.000 0.990 222 T CA -0.512 61.495 62.100 -0.155 0.000 0.960 222 T CB 1.502 70.316 68.868 -0.091 0.000 0.948 222 T HN 0.323 nan 8.240 nan 0.000 0.438 223 L N 3.911 125.355 121.223 0.369 0.000 2.257 223 L HA 0.492 4.846 4.340 0.023 0.000 0.290 223 L C -0.065 176.957 176.870 0.253 0.000 1.044 223 L CA 0.162 55.257 54.840 0.425 0.000 0.810 223 L CB 0.837 43.222 42.059 0.544 0.000 1.193 223 L HN 0.590 nan 8.230 nan 0.000 0.425 224 T N 6.588 121.247 114.554 0.176 0.000 2.744 224 T HA 0.505 4.870 4.350 0.023 0.000 0.291 224 T C 0.195 174.952 174.700 0.095 0.000 0.957 224 T CA -0.152 62.029 62.100 0.136 0.000 1.002 224 T CB 0.309 69.228 68.868 0.086 0.000 0.919 224 T HN 0.372 nan 8.240 nan 0.000 0.468 225 I N 2.912 123.536 120.570 0.091 0.000 2.396 225 I HA 0.324 4.508 4.170 0.023 0.000 0.292 225 I C 0.622 176.736 176.117 -0.005 0.000 0.999 225 I CA -0.418 60.916 61.300 0.056 0.000 1.310 225 I CB 1.304 39.349 38.000 0.074 0.000 1.404 225 I HN 0.464 nan 8.210 nan 0.000 0.496 226 T N 5.298 119.843 114.554 -0.015 0.000 2.863 226 T HA 0.612 4.976 4.350 0.023 0.000 0.285 226 T C -0.614 174.074 174.700 -0.020 0.000 1.009 226 T CA -0.458 61.616 62.100 -0.043 0.000 0.989 226 T CB 2.145 70.984 68.868 -0.049 0.000 1.004 226 T HN 0.231 nan 8.240 nan 0.000 0.455 227 V N 3.496 123.395 119.914 -0.024 0.000 2.686 227 V HA 0.465 4.599 4.120 0.023 0.000 0.306 227 V C 0.233 176.317 176.094 -0.017 0.000 1.065 227 V CA -1.030 61.263 62.300 -0.012 0.000 0.894 227 V CB 1.590 33.412 31.823 -0.003 0.000 1.004 227 V HN 1.001 nan 8.190 nan 0.000 0.424 228 N N 3.094 121.786 118.700 -0.013 0.000 2.725 228 N HA -0.230 4.524 4.740 0.023 0.000 0.251 228 N C 0.534 176.033 175.510 -0.019 0.000 1.031 228 N CA 1.163 54.206 53.050 -0.012 0.000 0.720 228 N CB -0.877 37.605 38.487 -0.008 0.000 0.930 228 N HN 0.996 nan 8.380 nan 0.000 0.543 229 S N -2.452 113.233 115.700 -0.024 0.000 3.490 229 S HA -0.244 4.240 4.470 0.023 0.000 0.301 229 S C -0.197 174.375 174.600 -0.046 0.000 1.233 229 S CA 1.394 59.575 58.200 -0.031 0.000 0.914 229 S CB -0.821 62.366 63.200 -0.022 0.000 1.047 229 S HN 0.682 nan 8.310 nan 0.000 0.602 230 K N 0.653 121.018 120.400 -0.058 0.000 2.427 230 K HA 0.355 4.689 4.320 0.023 0.000 0.252 230 K C -0.458 176.058 176.600 -0.140 0.000 0.931 230 K CA -0.879 55.355 56.287 -0.088 0.000 0.793 230 K CB 1.584 34.050 32.500 -0.057 0.000 1.211 230 K HN 0.061 nan 8.250 nan 0.000 0.426 231 K N 1.081 121.321 120.400 -0.266 0.000 2.448 231 K HA -0.028 4.306 4.320 0.023 0.000 0.278 231 K C 1.028 177.435 176.600 -0.321 0.000 1.009 231 K CA 0.417 56.425 56.287 -0.465 0.000 0.995 231 K CB 0.567 32.423 32.500 -1.074 0.000 0.917 231 K HN 0.748 nan 8.250 nan 0.000 0.481 232 T N -0.113 114.369 114.554 -0.120 0.000 3.058 232 T HA 0.139 4.503 4.350 0.023 0.000 0.247 232 T C 0.154 175.014 174.700 0.267 0.000 0.987 232 T CA -0.082 62.067 62.100 0.082 0.000 1.062 232 T CB 0.405 69.302 68.868 0.047 0.000 1.048 232 T HN 0.435 nan 8.240 nan 0.000 0.468 233 K N 0.758 121.322 120.400 0.273 0.000 2.546 233 K HA 0.539 4.873 4.320 0.023 0.000 0.264 233 K C -2.290 174.493 176.600 0.304 0.000 0.937 233 K CA -0.823 55.631 56.287 0.278 0.000 0.833 233 K CB 2.178 34.759 32.500 0.135 0.000 1.378 233 K HN -0.044 nan 8.250 nan 0.000 0.432 234 D N 1.822 122.358 120.400 0.228 0.000 2.256 234 D HA 0.344 4.998 4.640 0.023 0.000 0.240 234 D C -1.106 175.255 176.300 0.101 0.000 1.062 234 D CA -0.446 53.657 54.000 0.172 0.000 0.832 234 D CB 1.242 42.102 40.800 0.101 0.000 1.135 234 D HN 0.109 nan 8.370 nan 0.000 0.484 235 L N 2.789 124.099 121.223 0.146 0.000 2.280 235 L HA 0.362 4.716 4.340 0.023 0.000 0.287 235 L C -0.443 176.514 176.870 0.145 0.000 1.023 235 L CA -0.734 54.164 54.840 0.097 0.000 0.819 235 L CB 1.690 43.859 42.059 0.183 0.000 1.212 235 L HN 0.110 nan 8.230 nan 0.000 0.420 236 V N 4.170 124.071 119.914 -0.022 0.000 2.398 236 V HA 0.399 4.533 4.120 0.023 0.000 0.286 236 V C -0.482 175.562 176.094 -0.084 0.000 1.026 236 V CA -0.461 61.874 62.300 0.058 0.000 0.868 236 V CB 1.329 33.160 31.823 0.014 0.000 0.982 236 V HN 0.363 nan 8.190 nan 0.000 0.443 237 F N 3.379 123.432 119.950 0.172 0.000 2.303 237 F HA 0.387 4.924 4.527 0.016 0.000 0.368 237 F C 1.122 177.003 175.800 0.135 0.000 1.105 237 F CA -0.573 57.536 58.000 0.183 0.000 1.153 237 F CB 1.103 40.268 39.000 0.276 0.000 1.362 237 F HN 0.580 nan 8.300 nan 0.000 0.511 238 T N -1.799 112.847 114.554 0.154 0.000 2.828 238 T HA 0.152 4.516 4.350 0.023 0.000 0.290 238 T C 1.378 176.145 174.700 0.112 0.000 1.019 238 T CA -0.133 62.031 62.100 0.107 0.000 1.031 238 T CB 1.350 70.248 68.868 0.050 0.000 1.001 238 T HN 0.505 nan 8.240 nan 0.000 0.531 239 S N 0.196 115.944 115.700 0.081 0.000 2.474 239 S HA -0.046 4.438 4.470 0.023 0.000 0.235 239 S C 1.685 176.316 174.600 0.053 0.000 0.997 239 S CA 0.472 58.714 58.200 0.070 0.000 0.949 239 S CB -0.648 62.583 63.200 0.052 0.000 0.766 239 S HN 0.641 nan 8.310 nan 0.000 0.517 240 S N 2.093 117.820 115.700 0.044 0.000 2.671 240 S HA 0.215 4.699 4.470 0.023 0.000 0.220 240 S C 0.060 174.678 174.600 0.029 0.000 0.951 240 S CA -0.104 58.113 58.200 0.029 0.000 0.932 240 S CB -0.767 62.445 63.200 0.020 0.000 0.777 240 S HN 0.772 nan 8.310 nan 0.000 0.508 241 N N 1.250 119.979 118.700 0.050 0.000 2.754 241 N HA -0.148 4.606 4.740 0.023 0.000 0.248 241 N C -0.141 175.390 175.510 0.035 0.000 1.093 241 N CA 0.917 53.996 53.050 0.048 0.000 0.699 241 N CB -1.596 36.901 38.487 0.016 0.000 1.016 241 N HN 0.581 nan 8.380 nan 0.000 0.552 242 T N -2.551 112.030 114.554 0.046 0.000 2.910 242 T HA 0.826 5.190 4.350 0.023 0.000 0.287 242 T C -0.153 174.548 174.700 0.001 0.000 1.050 242 T CA -0.884 61.241 62.100 0.042 0.000 1.011 242 T CB 2.228 71.112 68.868 0.027 0.000 1.195 242 T HN 0.140 nan 8.240 nan 0.000 0.540 243 I N 1.637 122.186 120.570 -0.036 0.000 2.498 243 I HA 0.519 4.703 4.170 0.023 0.000 0.290 243 I C 0.174 176.193 176.117 -0.163 0.000 1.032 243 I CA -0.853 60.300 61.300 -0.245 0.000 1.073 243 I CB 2.485 40.264 38.000 -0.368 0.000 1.251 243 I HN 1.009 nan 8.210 nan 0.000 0.426 244 T N 2.669 117.117 114.554 -0.177 0.000 2.924 244 T HA 0.756 5.120 4.350 0.023 0.000 0.291 244 T C -0.980 173.655 174.700 -0.108 0.000 1.045 244 T CA -0.838 61.196 62.100 -0.110 0.000 1.015 244 T CB 2.277 71.105 68.868 -0.068 0.000 1.103 244 T HN 0.344 nan 8.240 nan 0.000 0.496 245 V N 1.381 121.251 119.914 -0.074 0.000 2.709 245 V HA 0.720 4.854 4.120 0.023 0.000 0.308 245 V C -1.345 174.725 176.094 -0.041 0.000 1.062 245 V CA -0.516 61.755 62.300 -0.049 0.000 0.901 245 V CB 1.780 33.576 31.823 -0.045 0.000 1.003 245 V HN 1.172 nan 8.190 nan 0.000 0.425 246 Q N 3.890 123.669 119.800 -0.035 0.000 2.315 246 Q HA 0.513 4.867 4.340 0.023 0.000 0.273 246 Q C -1.545 174.420 176.000 -0.059 0.000 1.053 246 Q CA -0.836 54.929 55.803 -0.065 0.000 0.817 246 Q CB 2.304 30.978 28.738 -0.106 0.000 1.326 246 Q HN 0.740 nan 8.270 nan 0.000 0.423 247 Q N 1.684 121.451 119.800 -0.056 0.000 2.227 247 Q HA 0.300 4.654 4.340 0.023 0.000 0.245 247 Q C -0.993 174.954 176.000 -0.088 0.000 0.926 247 Q CA -0.134 55.670 55.803 0.001 0.000 0.895 247 Q CB 0.724 29.475 28.738 0.022 0.000 1.230 247 Q HN 0.536 nan 8.270 nan 0.000 0.450 248 Y N 0.222 120.523 120.300 0.001 0.000 2.316 248 Y HA 0.036 4.599 4.550 0.023 0.000 0.324 248 Y C 1.094 176.994 175.900 0.000 0.000 1.267 248 Y CA -0.147 57.954 58.100 0.001 0.000 1.311 248 Y CB 0.608 39.070 38.460 0.003 0.000 1.267 248 Y HN 0.566 nan 8.280 nan 0.000 0.516 249 D N 0.057 120.539 120.400 0.137 0.000 2.362 249 D HA -0.069 4.585 4.640 0.023 0.000 0.238 249 D C 0.715 177.075 176.300 0.100 0.000 1.212 249 D CA 0.337 54.390 54.000 0.088 0.000 0.902 249 D CB 1.159 41.998 40.800 0.065 0.000 1.180 249 D HN 0.665 nan 8.370 nan 0.000 0.445 250 S N 1.077 116.813 115.700 0.060 0.000 2.420 250 S HA -0.243 4.241 4.470 0.023 0.000 0.237 250 S C 1.456 176.079 174.600 0.039 0.000 1.023 250 S CA 1.395 59.621 58.200 0.044 0.000 0.991 250 S CB -0.442 62.775 63.200 0.028 0.000 0.792 250 S HN 0.620 nan 8.310 nan 0.000 0.488 251 N N 1.409 120.137 118.700 0.046 0.000 2.453 251 N HA 0.032 4.786 4.740 0.023 0.000 0.183 251 N C 1.191 176.720 175.510 0.032 0.000 1.041 251 N CA 1.106 54.178 53.050 0.037 0.000 0.900 251 N CB -0.996 37.514 38.487 0.039 0.000 0.961 251 N HN 0.403 nan 8.380 nan 0.000 0.443 252 G N -1.322 107.507 108.800 0.050 0.000 2.168 252 G HA2 -0.338 3.636 3.960 0.023 0.000 0.263 252 G HA3 -0.338 3.636 3.960 0.023 0.000 0.263 252 G C 0.830 175.707 174.900 -0.038 0.000 0.977 252 G CA 1.359 46.442 45.100 -0.028 0.000 0.659 252 G HN 0.765 nan 8.290 nan 0.000 0.533 253 T N -3.177 111.443 114.554 0.110 0.000 2.989 253 T HA 0.507 4.871 4.350 0.023 0.000 0.250 253 T C 1.102 175.962 174.700 0.267 0.000 0.981 253 T CA 1.235 63.420 62.100 0.141 0.000 0.980 253 T CB 0.284 69.192 68.868 0.066 0.000 1.133 253 T HN 1.432 nan 8.240 nan 0.000 0.489 254 S N 1.560 117.398 115.700 0.231 0.000 2.509 254 S HA 0.741 5.225 4.470 0.023 0.000 0.297 254 S C -0.239 174.364 174.600 0.006 0.000 1.118 254 S CA -0.972 57.295 58.200 0.112 0.000 1.074 254 S CB 1.162 64.390 63.200 0.047 0.000 1.038 254 S HN 0.378 nan 8.310 nan 0.000 0.498 255 L N 2.261 123.352 121.223 -0.220 0.000 2.467 255 L HA 0.355 4.709 4.340 0.023 0.000 0.270 255 L C 0.815 177.581 176.870 -0.174 0.000 1.205 255 L CA -0.081 54.527 54.840 -0.388 0.000 0.828 255 L CB 0.325 42.158 42.059 -0.376 0.000 1.101 255 L HN 0.887 nan 8.230 nan 0.000 0.479 256 E N 0.874 120.981 120.200 -0.155 0.000 2.336 256 E HA 0.675 5.039 4.350 0.023 0.000 0.267 256 E C 0.196 176.750 176.600 -0.077 0.000 0.906 256 E CA -0.419 55.933 56.400 -0.081 0.000 0.781 256 E CB 1.822 31.497 29.700 -0.041 0.000 1.261 256 E HN 0.689 nan 8.360 nan 0.000 0.436 257 G N 1.495 110.263 108.800 -0.053 0.000 2.564 257 G HA2 -0.239 3.735 3.960 0.023 0.000 0.273 257 G HA3 -0.239 3.735 3.960 0.023 0.000 0.273 257 G C -0.226 174.642 174.900 -0.053 0.000 1.242 257 G CA 0.231 45.304 45.100 -0.045 0.000 0.951 257 G HN 1.454 nan 8.290 nan 0.000 0.564 258 S N -0.962 114.709 115.700 -0.049 0.000 2.569 258 S HA 0.858 5.342 4.470 0.023 0.000 0.280 258 S C 0.007 174.577 174.600 -0.050 0.000 1.111 258 S CA 0.453 58.624 58.200 -0.049 0.000 0.887 258 S CB 1.809 64.987 63.200 -0.037 0.000 1.095 258 S HN 2.419 nan 8.310 nan 0.000 0.476 259 A N 1.333 124.122 122.820 -0.052 0.000 2.498 259 A HA 0.576 4.910 4.320 0.023 0.000 0.239 259 A C -0.173 177.387 177.584 -0.040 0.000 1.068 259 A CA -0.390 51.617 52.037 -0.050 0.000 0.766 259 A CB -0.152 18.818 19.000 -0.050 0.000 1.003 259 A HN 1.030 nan 8.150 nan 0.000 0.497 260 V N 2.862 122.751 119.914 -0.041 0.000 2.448 260 V HA 0.261 4.395 4.120 0.023 0.000 0.295 260 V C 0.352 176.421 176.094 -0.041 0.000 1.025 260 V CA -0.635 61.644 62.300 -0.036 0.000 0.859 260 V CB 1.450 33.252 31.823 -0.035 0.000 0.988 260 V HN 1.034 nan 8.190 nan 0.000 0.431 261 E N 4.418 124.599 120.200 -0.030 0.000 2.344 261 E HA 0.185 4.549 4.350 0.023 0.000 0.270 261 E C -0.478 176.105 176.600 -0.029 0.000 1.021 261 E CA -0.639 55.745 56.400 -0.025 0.000 0.887 261 E CB 0.708 30.405 29.700 -0.004 0.000 0.997 261 E HN 0.459 nan 8.360 nan 0.000 0.429 262 I N 4.720 125.261 120.570 -0.047 0.000 2.556 262 I HA -0.060 4.124 4.170 0.023 0.000 0.284 262 I C 1.506 177.621 176.117 -0.002 0.000 1.114 262 I CA 0.631 61.876 61.300 -0.092 0.000 1.418 262 I CB 0.754 38.631 38.000 -0.205 0.000 1.394 262 I HN 0.723 nan 8.210 nan 0.000 0.552 263 T N 2.650 117.188 114.554 -0.026 0.000 2.975 263 T HA 0.217 4.581 4.350 0.023 0.000 0.257 263 T C 0.335 175.096 174.700 0.101 0.000 1.003 263 T CA -0.232 61.917 62.100 0.083 0.000 0.932 263 T CB 0.349 69.242 68.868 0.043 0.000 1.087 263 T HN 0.684 nan 8.240 nan 0.000 0.512 264 K N -0.239 120.097 120.400 -0.107 0.000 2.556 264 K HA 0.564 4.898 4.320 0.023 0.000 0.274 264 K C 0.005 176.411 176.600 -0.324 0.000 0.966 264 K CA -1.021 55.207 56.287 -0.099 0.000 0.865 264 K CB 1.368 33.853 32.500 -0.026 0.000 1.444 264 K HN -0.121 nan 8.250 nan 0.000 0.433 265 L N 1.424 122.527 121.223 -0.200 0.000 2.079 265 L HA -0.138 4.216 4.340 0.023 0.000 0.210 265 L C 1.744 178.527 176.870 -0.146 0.000 1.081 265 L CA 2.257 56.978 54.840 -0.197 0.000 0.752 265 L CB -0.711 41.333 42.059 -0.025 0.000 0.896 265 L HN 1.017 nan 8.230 nan 0.000 0.433 266 D N -0.795 119.548 120.400 -0.094 0.000 2.221 266 D HA -0.219 4.435 4.640 0.023 0.000 0.204 266 D C 1.949 178.199 176.300 -0.083 0.000 0.982 266 D CA 1.315 55.275 54.000 -0.068 0.000 0.857 266 D CB 0.090 40.864 40.800 -0.044 0.000 0.934 266 D HN 0.550 nan 8.370 nan 0.000 0.475 267 E N -0.576 119.551 120.200 -0.122 0.000 2.216 267 E HA -0.052 4.312 4.350 0.023 0.000 0.192 267 E C 2.174 178.699 176.600 -0.125 0.000 0.988 267 E CA 0.342 56.672 56.400 -0.116 0.000 0.834 267 E CB 0.135 29.758 29.700 -0.127 0.000 0.772 267 E HN 0.448 nan 8.360 nan 0.000 0.479 268 I N 1.353 121.821 120.570 -0.170 0.000 2.202 268 I HA -0.280 3.904 4.170 0.023 0.000 0.242 268 I C 2.192 178.273 176.117 -0.061 0.000 1.091 268 I CA 1.217 62.442 61.300 -0.124 0.000 1.368 268 I CB -0.242 37.673 38.000 -0.141 0.000 1.058 268 I HN 0.001 nan 8.210 nan 0.000 0.410 269 K N 0.954 121.320 120.400 -0.057 0.000 2.063 269 K HA -0.188 4.146 4.320 0.023 0.000 0.208 269 K C 1.782 178.369 176.600 -0.023 0.000 1.048 269 K CA 1.846 58.115 56.287 -0.030 0.000 0.928 269 K CB -0.402 32.082 32.500 -0.027 0.000 0.713 269 K HN 0.446 nan 8.250 nan 0.000 0.442 270 N N 0.537 119.218 118.700 -0.033 0.000 2.166 270 N HA -0.148 4.606 4.740 0.023 0.000 0.186 270 N C 1.769 177.271 175.510 -0.014 0.000 1.019 270 N CA 0.721 53.758 53.050 -0.023 0.000 0.856 270 N CB -0.103 38.366 38.487 -0.030 0.000 0.993 270 N HN 0.188 nan 8.380 nan 0.000 0.426 271 A N 0.795 123.604 122.820 -0.018 0.000 2.121 271 A HA -0.005 4.329 4.320 0.023 0.000 0.218 271 A C 1.864 179.458 177.584 0.016 0.000 1.154 271 A CA 0.810 52.846 52.037 -0.001 0.000 0.679 271 A CB -0.282 18.713 19.000 -0.008 0.000 0.795 271 A HN 0.207 nan 8.150 nan 0.000 0.458 272 L N -1.001 120.229 121.223 0.012 0.000 2.567 272 L HA 0.084 4.439 4.340 0.023 0.000 0.225 272 L C 0.872 177.751 176.870 0.014 0.000 1.119 272 L CA -0.055 54.797 54.840 0.020 0.000 0.871 272 L CB -0.165 41.905 42.059 0.019 0.000 1.036 272 L HN 0.227 nan 8.230 nan 0.000 0.459 273 K N 0.000 120.405 120.400 0.009 0.000 2.780 273 K HA 0.000 4.334 4.320 0.023 0.000 0.191 273 K CA 0.000 56.291 56.287 0.007 0.000 0.838 273 K CB 0.000 32.502 32.500 0.003 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543