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 3kzl_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXNDIVAS TQLPNTIKTI TNDLRKLGLK KGXTVIVHSS LSSIGWISGG DATA SEQUENCE AVAVVEALXE VITEEGTIIX PTQSSDLSDP KHWSRPPVPE EWWQIIRDNV DATA SEQUENCE PAFEPHITPT RAXGKVVECF RTYPNVVRSN HPLGSFAAWG RHAEEITVNQ DATA SEQUENCE SLSXSLGEES PLRKIYDLDG YILLIGVGYD SNTSVGLSEV RSGACELIKV DATA SEQUENCE GAPIIENGER VWKEFVDXDY DSDKFVEIGV EFEQKGTVTX GKIGNAKCRL DATA SEQUENCE XKQRDIVDFG TEWFRK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.605 174.600 0.009 0.000 1.055 -2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 -2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 -1 N N 2.137 120.843 118.700 0.010 0.000 2.237 -1 N HA 0.380 5.115 4.740 -0.009 0.000 0.245 -1 N C 1.163 176.686 175.510 0.021 0.000 1.239 -1 N CA 0.940 53.999 53.050 0.015 0.000 0.842 -1 N CB 0.381 38.878 38.487 0.016 0.000 1.089 -1 N HN 1.251 nan 8.380 nan 0.000 0.454 3 D N 1.209 121.620 120.400 0.019 0.000 2.144 3 D HA 0.085 4.720 4.640 -0.009 0.000 0.200 3 D C 1.806 178.128 176.300 0.038 0.000 0.978 3 D CA 0.753 54.767 54.000 0.022 0.000 0.833 3 D CB 0.025 40.838 40.800 0.023 0.000 0.961 3 D HN 0.315 nan 8.370 nan 0.000 0.470 4 I N 0.515 121.121 120.570 0.060 0.000 2.208 4 I HA -0.253 3.911 4.170 -0.009 0.000 0.245 4 I C 2.378 178.563 176.117 0.113 0.000 1.097 4 I CA 0.734 62.093 61.300 0.098 0.000 1.363 4 I CB -0.096 37.988 38.000 0.141 0.000 1.051 4 I HN -0.103 nan 8.210 nan 0.000 0.413 5 V N 0.739 120.694 119.914 0.068 0.000 2.358 5 V HA -0.258 3.856 4.120 -0.009 0.000 0.246 5 V C 2.639 178.732 176.094 -0.003 0.000 1.047 5 V CA 1.909 64.206 62.300 -0.004 0.000 1.035 5 V CB -0.935 30.798 31.823 -0.150 0.000 0.658 5 V HN 0.502 nan 8.190 nan 0.000 0.452 6 A N 0.621 123.439 122.820 -0.003 0.000 2.019 6 A HA -0.154 4.160 4.320 -0.009 0.000 0.219 6 A C 2.285 179.876 177.584 0.012 0.000 1.164 6 A CA 1.913 53.949 52.037 -0.003 0.000 0.644 6 A CB -0.521 18.477 19.000 -0.004 0.000 0.805 6 A HN 0.686 nan 8.150 nan 0.000 0.449 7 S N -1.279 114.438 115.700 0.028 0.000 2.605 7 S HA 0.171 4.636 4.470 -0.009 0.000 0.217 7 S C 0.279 174.905 174.600 0.044 0.000 0.958 7 S CA 0.196 58.415 58.200 0.032 0.000 0.919 7 S CB -0.329 62.891 63.200 0.033 0.000 0.780 7 S HN 0.267 nan 8.310 nan 0.000 0.507 8 T N 2.544 117.132 114.554 0.055 0.000 2.779 8 T HA 0.372 4.717 4.350 -0.009 0.000 0.280 8 T C 0.430 175.161 174.700 0.050 0.000 0.987 8 T CA -0.648 61.495 62.100 0.073 0.000 0.966 8 T CB 1.773 70.725 68.868 0.141 0.000 0.933 8 T HN 0.007 nan 8.240 nan 0.000 0.442 9 Q N 1.728 121.554 119.800 0.044 0.000 2.089 9 Q HA 0.280 4.615 4.340 -0.009 0.000 0.195 9 Q C 0.246 176.269 176.000 0.037 0.000 0.963 9 Q CA 0.972 56.793 55.803 0.030 0.000 0.834 9 Q CB 0.262 29.014 28.738 0.023 0.000 0.906 9 Q HN 0.565 nan 8.270 nan 0.000 0.452 10 L N 1.583 122.839 121.223 0.056 0.000 2.409 10 L HA 0.373 4.708 4.340 -0.009 0.000 0.262 10 L C -2.345 174.596 176.870 0.117 0.000 0.992 10 L CA -2.138 52.744 54.840 0.070 0.000 0.817 10 L CB 2.321 44.409 42.059 0.049 0.000 1.350 10 L HN -0.022 nan 8.230 nan 0.000 0.411 11 P HA -0.009 nan 4.420 nan 0.000 0.262 11 P C -1.108 176.270 177.300 0.129 0.000 1.182 11 P CA 0.018 63.284 63.100 0.276 0.000 0.761 11 P CB 0.255 32.167 31.700 0.354 0.000 0.795 12 N N 1.799 120.541 118.700 0.070 0.000 2.513 12 N HA 0.176 4.911 4.740 -0.009 0.000 0.268 12 N C 0.674 176.140 175.510 -0.073 0.000 1.180 12 N CA 0.388 53.425 53.050 -0.021 0.000 0.948 12 N CB 0.816 39.266 38.487 -0.061 0.000 1.083 12 N HN 0.521 nan 8.380 nan 0.000 0.455 13 T N -2.257 112.264 114.554 -0.055 0.000 2.864 13 T HA 0.442 4.787 4.350 -0.009 0.000 0.289 13 T C 1.634 176.294 174.700 -0.066 0.000 1.082 13 T CA -0.802 61.261 62.100 -0.063 0.000 1.009 13 T CB 0.729 69.583 68.868 -0.022 0.000 1.234 13 T HN 0.266 nan 8.240 nan 0.000 0.526 14 I N 0.918 121.450 120.570 -0.063 0.000 2.194 14 I HA -0.171 3.994 4.170 -0.009 0.000 0.246 14 I C 3.256 179.345 176.117 -0.046 0.000 1.093 14 I CA 2.340 63.605 61.300 -0.058 0.000 1.355 14 I CB -0.802 37.170 38.000 -0.047 0.000 1.046 14 I HN 0.947 nan 8.210 nan 0.000 0.413 15 K N 0.621 121.003 120.400 -0.031 0.000 2.025 15 K HA -0.191 4.124 4.320 -0.009 0.000 0.207 15 K C 2.125 178.710 176.600 -0.025 0.000 1.049 15 K CA 1.993 58.266 56.287 -0.023 0.000 0.933 15 K CB -1.872 30.621 32.500 -0.012 0.000 0.714 15 K HN 0.595 nan 8.250 nan 0.000 0.438 16 T N -0.799 113.741 114.554 -0.023 0.000 2.867 16 T HA -0.044 4.301 4.350 -0.009 0.000 0.268 16 T C 2.090 176.770 174.700 -0.033 0.000 1.057 16 T CA 1.429 63.516 62.100 -0.021 0.000 1.136 16 T CB -0.423 68.438 68.868 -0.013 0.000 0.874 16 T HN 0.393 nan 8.240 nan 0.000 0.466 17 I N 1.332 121.874 120.570 -0.046 0.000 2.286 17 I HA -0.092 4.072 4.170 -0.009 0.000 0.245 17 I C 2.957 179.040 176.117 -0.056 0.000 1.104 17 I CA 1.194 62.459 61.300 -0.057 0.000 1.397 17 I CB -0.672 37.282 38.000 -0.076 0.000 1.072 17 I HN 0.242 nan 8.210 nan 0.000 0.417 18 T N 0.841 115.364 114.554 -0.053 0.000 2.684 18 T HA -0.167 4.178 4.350 -0.009 0.000 0.267 18 T C 1.736 176.412 174.700 -0.040 0.000 1.036 18 T CA 1.660 63.730 62.100 -0.048 0.000 1.148 18 T CB -0.302 68.542 68.868 -0.040 0.000 0.863 18 T HN 0.266 nan 8.240 nan 0.000 0.436 19 N N 1.202 119.882 118.700 -0.033 0.000 2.142 19 N HA -0.076 4.658 4.740 -0.009 0.000 0.186 19 N C 1.630 177.122 175.510 -0.030 0.000 1.023 19 N CA 1.011 54.045 53.050 -0.027 0.000 0.852 19 N CB -0.485 37.990 38.487 -0.020 0.000 0.998 19 N HN 0.345 nan 8.380 nan 0.000 0.424 20 D N 0.595 120.975 120.400 -0.032 0.000 2.117 20 D HA -0.066 4.568 4.640 -0.009 0.000 0.197 20 D C 2.143 178.418 176.300 -0.041 0.000 0.987 20 D CA 0.452 54.431 54.000 -0.034 0.000 0.829 20 D CB -0.237 40.543 40.800 -0.034 0.000 0.961 20 D HN 0.224 nan 8.370 nan 0.000 0.460 21 L N 0.417 121.610 121.223 -0.050 0.000 2.017 21 L HA -0.143 4.192 4.340 -0.009 0.000 0.208 21 L C 2.653 179.488 176.870 -0.058 0.000 1.073 21 L CA 1.183 55.988 54.840 -0.059 0.000 0.745 21 L CB -0.211 41.807 42.059 -0.069 0.000 0.894 21 L HN -0.059 nan 8.230 nan 0.000 0.432 22 R N 0.024 120.494 120.500 -0.050 0.000 2.096 22 R HA -0.206 4.129 4.340 -0.009 0.000 0.235 22 R C 2.316 178.589 176.300 -0.044 0.000 1.127 22 R CA 1.464 57.535 56.100 -0.048 0.000 0.968 22 R CB -0.284 29.994 30.300 -0.037 0.000 0.861 22 R HN 0.313 nan 8.270 nan 0.000 0.440 23 K N 1.003 121.381 120.400 -0.037 0.000 2.057 23 K HA -0.175 4.139 4.320 -0.009 0.000 0.207 23 K C 2.014 178.593 176.600 -0.034 0.000 1.049 23 K CA 1.207 57.475 56.287 -0.031 0.000 0.931 23 K CB -0.139 32.346 32.500 -0.025 0.000 0.714 23 K HN 0.043 nan 8.250 nan 0.000 0.440 24 L N -0.265 120.934 121.223 -0.040 0.000 2.131 24 L HA 0.014 4.349 4.340 -0.009 0.000 0.210 24 L C 1.280 178.118 176.870 -0.052 0.000 1.092 24 L CA 2.300 57.115 54.840 -0.041 0.000 0.759 24 L CB 0.087 42.119 42.059 -0.045 0.000 0.903 24 L HN 0.581 nan 8.230 nan 0.000 0.435 25 G N -2.139 106.619 108.800 -0.070 0.000 2.370 25 G HA2 -0.149 3.806 3.960 -0.009 0.000 0.174 25 G HA3 -0.149 3.806 3.960 -0.009 0.000 0.174 25 G C -0.185 174.623 174.900 -0.153 0.000 1.002 25 G CA -0.041 45.001 45.100 -0.097 0.000 0.730 25 G HN 0.162 nan 8.290 nan 0.000 0.497 26 L N 1.584 122.724 121.223 -0.139 0.000 2.453 26 L HA 0.641 4.975 4.340 -0.009 0.000 0.272 26 L C 0.398 177.195 176.870 -0.123 0.000 1.182 26 L CA 0.720 55.465 54.840 -0.159 0.000 0.858 26 L CB 0.676 42.664 42.059 -0.117 0.000 1.120 26 L HN 0.188 nan 8.230 nan 0.000 0.474 27 K N 3.351 123.673 120.400 -0.130 0.000 2.508 27 K HA 0.296 4.610 4.320 -0.009 0.000 0.260 27 K C -0.954 175.621 176.600 -0.042 0.000 0.949 27 K CA -1.167 55.072 56.287 -0.080 0.000 0.834 27 K CB 2.010 34.458 32.500 -0.087 0.000 1.365 27 K HN 0.394 nan 8.250 nan 0.000 0.437 28 K N 1.228 121.619 120.400 -0.016 0.000 2.543 28 K HA 0.004 4.319 4.320 -0.009 0.000 0.279 28 K C 0.246 176.853 176.600 0.011 0.000 1.001 28 K CA 1.643 57.934 56.287 0.007 0.000 1.088 28 K CB -0.116 32.388 32.500 0.007 0.000 0.863 28 K HN 0.793 nan 8.250 nan 0.000 0.488 32 V N 4.727 124.708 119.914 0.113 0.000 2.686 32 V HA 0.763 4.878 4.120 -0.009 0.000 0.306 32 V C -0.808 175.299 176.094 0.021 0.000 1.065 32 V CA -0.965 61.388 62.300 0.088 0.000 0.894 32 V CB 1.698 33.549 31.823 0.047 0.000 1.004 32 V HN 0.923 nan 8.190 nan 0.000 0.424 33 I N 7.042 127.616 120.570 0.007 0.000 2.342 33 I HA 0.626 4.791 4.170 -0.009 0.000 0.291 33 I C -0.837 175.179 176.117 -0.169 0.000 1.010 33 I CA -0.093 61.166 61.300 -0.068 0.000 1.308 33 I CB 1.319 39.312 38.000 -0.013 0.000 1.400 33 I HN 0.484 nan 8.210 nan 0.000 0.488 34 V N 7.345 127.065 119.914 -0.323 0.000 2.555 34 V HA 0.518 4.633 4.120 -0.009 0.000 0.302 34 V C -0.521 175.259 176.094 -0.524 0.000 1.038 34 V CA -0.642 61.465 62.300 -0.322 0.000 0.887 34 V CB 1.605 33.263 31.823 -0.275 0.000 0.991 34 V HN 0.630 nan 8.190 nan 0.000 0.434 35 H N 2.471 121.502 119.070 -0.066 0.000 2.600 35 H HA 0.760 5.311 4.556 -0.009 0.000 0.357 35 H C -0.454 174.833 175.328 -0.069 0.000 1.106 35 H CA -0.437 55.578 56.048 -0.057 0.000 1.193 35 H CB 2.357 32.095 29.762 -0.040 0.000 1.594 35 H HN 0.765 nan 8.280 nan 0.000 0.526 36 S N 1.192 116.916 115.700 0.041 0.000 2.570 36 S HA 0.416 4.880 4.470 -0.009 0.000 0.270 36 S C -0.796 173.801 174.600 -0.005 0.000 1.149 36 S CA -0.962 57.234 58.200 -0.006 0.000 0.837 36 S CB 2.367 65.536 63.200 -0.051 0.000 1.124 36 S HN 0.497 nan 8.310 nan 0.000 0.465 37 S N 1.423 117.114 115.700 -0.015 0.000 2.530 37 S HA 0.449 4.914 4.470 -0.009 0.000 0.322 37 S C 0.555 175.140 174.600 -0.025 0.000 1.085 37 S CA -0.842 57.349 58.200 -0.014 0.000 1.096 37 S CB 0.848 64.042 63.200 -0.009 0.000 0.988 37 S HN 0.840 nan 8.310 nan 0.000 0.466 38 L N 5.753 126.959 121.223 -0.028 0.000 2.046 38 L HA -0.011 4.324 4.340 -0.009 0.000 0.208 38 L C 2.560 179.409 176.870 -0.035 0.000 1.077 38 L CA 2.677 57.492 54.840 -0.043 0.000 0.747 38 L CB -0.813 41.219 42.059 -0.045 0.000 0.896 38 L HN 0.900 nan 8.230 nan 0.000 0.432 39 S N -1.858 113.834 115.700 -0.014 0.000 2.428 39 S HA -0.146 4.318 4.470 -0.009 0.000 0.230 39 S C 2.112 176.715 174.600 0.006 0.000 1.014 39 S CA 0.856 59.058 58.200 0.004 0.000 0.957 39 S CB -1.023 62.187 63.200 0.016 0.000 0.784 39 S HN 0.629 nan 8.310 nan 0.000 0.499 40 S N 2.093 117.791 115.700 -0.003 0.000 2.440 40 S HA 0.001 4.466 4.470 -0.009 0.000 0.238 40 S C 1.715 176.313 174.600 -0.004 0.000 1.010 40 S CA 0.960 59.159 58.200 -0.002 0.000 0.972 40 S CB -0.939 62.255 63.200 -0.009 0.000 0.774 40 S HN 0.611 nan 8.310 nan 0.000 0.501 41 I N 1.591 122.152 120.570 -0.016 0.000 2.546 41 I HA 0.183 4.348 4.170 -0.009 0.000 0.255 41 I C 1.642 177.760 176.117 0.001 0.000 1.163 41 I CA 0.662 61.949 61.300 -0.021 0.000 1.457 41 I CB -0.964 37.007 38.000 -0.050 0.000 1.092 41 I HN 0.668 nan 8.210 nan 0.000 0.434 42 G N 0.078 108.891 108.800 0.021 0.000 2.685 42 G HA2 -0.293 3.662 3.960 -0.009 0.000 0.387 42 G HA3 -0.293 3.662 3.960 -0.009 0.000 0.387 42 G C -0.989 173.964 174.900 0.088 0.000 1.324 42 G CA -0.514 44.629 45.100 0.071 0.000 0.878 42 G HN 0.236 nan 8.290 nan 0.000 0.527 43 W N 0.448 121.744 121.300 -0.006 0.000 2.308 43 W HA 0.622 5.277 4.660 -0.009 0.000 0.324 43 W C 0.376 176.891 176.519 -0.006 0.000 1.387 43 W CA -0.148 57.194 57.345 -0.005 0.000 1.250 43 W CB 0.170 29.628 29.460 -0.003 0.000 1.257 43 W HN 0.469 nan 8.180 nan 0.000 0.554 44 I N 5.833 125.813 120.570 -0.983 0.000 2.378 44 I HA 0.072 4.236 4.170 -0.009 0.000 0.291 44 I C 0.324 175.617 176.117 -1.374 0.000 0.992 44 I CA -0.858 59.942 61.300 -0.833 0.000 1.154 44 I CB 1.730 39.448 38.000 -0.470 0.000 1.315 44 I HN 0.288 nan 8.210 nan 0.000 0.448 45 S N 4.773 119.924 115.700 -0.915 0.000 2.423 45 S HA 0.428 4.892 4.470 -0.009 0.000 0.302 45 S C 0.928 175.336 174.600 -0.321 0.000 1.143 45 S CA 0.672 58.516 58.200 -0.594 0.000 1.080 45 S CB -0.435 62.693 63.200 -0.120 0.000 1.081 45 S HN 1.068 nan 8.310 nan 0.000 0.522 46 G N 3.363 111.990 108.800 -0.288 0.000 2.184 46 G HA2 -0.047 3.907 3.960 -0.009 0.000 0.206 46 G HA3 -0.047 3.907 3.960 -0.009 0.000 0.206 46 G C 1.195 175.993 174.900 -0.171 0.000 0.995 46 G CA 0.279 45.284 45.100 -0.158 0.000 0.651 46 G HN 1.822 nan 8.290 nan 0.000 0.511 47 G N 0.533 109.166 108.800 -0.278 0.000 2.651 47 G HA2 0.038 3.993 3.960 -0.009 0.000 0.315 47 G HA3 0.038 3.993 3.960 -0.009 0.000 0.315 47 G C 1.716 176.529 174.900 -0.144 0.000 1.258 47 G CA 2.653 47.621 45.100 -0.220 0.000 1.002 47 G HN 1.941 nan 8.290 nan 0.000 0.551 48 A N -1.329 121.438 122.820 -0.088 0.000 1.933 48 A HA 0.179 4.493 4.320 -0.009 0.000 0.218 48 A C 2.785 180.339 177.584 -0.050 0.000 1.175 48 A CA 3.191 55.192 52.037 -0.060 0.000 0.628 48 A CB -0.668 18.319 19.000 -0.023 0.000 0.814 48 A HN 1.406 nan 8.150 nan 0.000 0.444 49 V N -0.165 119.730 119.914 -0.031 0.000 2.332 49 V HA -0.295 3.820 4.120 -0.009 0.000 0.248 49 V C 3.049 179.118 176.094 -0.042 0.000 1.055 49 V CA 2.017 64.317 62.300 -0.001 0.000 1.038 49 V CB -1.114 30.719 31.823 0.017 0.000 0.651 49 V HN 0.634 nan 8.190 nan 0.000 0.450 50 A N -0.575 122.197 122.820 -0.079 0.000 1.933 50 A HA -0.151 4.164 4.320 -0.009 0.000 0.218 50 A C 2.352 179.870 177.584 -0.110 0.000 1.175 50 A CA 2.056 54.035 52.037 -0.097 0.000 0.628 50 A CB -0.529 18.392 19.000 -0.132 0.000 0.814 50 A HN 0.368 nan 8.150 nan 0.000 0.444 51 V N -0.639 119.205 119.914 -0.118 0.000 2.323 51 V HA -0.181 3.933 4.120 -0.009 0.000 0.244 51 V C 2.558 178.553 176.094 -0.165 0.000 1.041 51 V CA 1.768 63.989 62.300 -0.131 0.000 1.025 51 V CB -0.679 31.069 31.823 -0.124 0.000 0.656 51 V HN 0.359 nan 8.190 nan 0.000 0.451 52 V N -0.034 119.780 119.914 -0.167 0.000 2.295 52 V HA -0.227 3.888 4.120 -0.009 0.000 0.246 52 V C 2.595 178.495 176.094 -0.324 0.000 1.049 52 V CA 1.946 64.098 62.300 -0.247 0.000 1.024 52 V CB -0.641 31.068 31.823 -0.191 0.000 0.648 52 V HN 0.569 nan 8.190 nan 0.000 0.447 53 E N 0.266 120.327 120.200 -0.232 0.000 2.110 53 E HA -0.190 4.154 4.350 -0.009 0.000 0.193 53 E C 2.362 178.857 176.600 -0.175 0.000 0.988 53 E CA 1.463 57.741 56.400 -0.203 0.000 0.804 53 E CB -0.391 29.258 29.700 -0.084 0.000 0.745 53 E HN 0.589 nan 8.360 nan 0.000 0.458 54 A N 1.583 124.315 122.820 -0.146 0.000 1.877 54 A HA -0.086 4.228 4.320 -0.009 0.000 0.216 54 A C 1.719 179.222 177.584 -0.135 0.000 1.186 54 A CA 0.637 52.603 52.037 -0.118 0.000 0.620 54 A CB -0.657 18.280 19.000 -0.105 0.000 0.822 54 A HN 0.088 nan 8.150 nan 0.000 0.443 58 V N 2.090 121.999 119.914 -0.009 0.000 2.302 58 V HA -0.132 3.983 4.120 -0.009 0.000 0.243 58 V C 2.287 178.399 176.094 0.030 0.000 1.036 58 V CA 1.495 63.792 62.300 -0.005 0.000 1.020 58 V CB -0.292 31.509 31.823 -0.036 0.000 0.657 58 V HN 0.359 nan 8.190 nan 0.000 0.453 59 I N 0.313 120.923 120.570 0.065 0.000 2.286 59 I HA -0.052 4.113 4.170 -0.009 0.000 0.245 59 I C 1.292 177.503 176.117 0.157 0.000 1.104 59 I CA 1.835 63.205 61.300 0.117 0.000 1.397 59 I CB -1.408 36.700 38.000 0.180 0.000 1.072 59 I HN 0.775 nan 8.210 nan 0.000 0.417 60 T N -0.837 113.876 114.554 0.265 0.000 0.541 60 T HA -0.215 4.130 4.350 -0.009 0.000 0.774 60 T C 0.821 175.572 174.700 0.085 0.000 0.992 60 T CA 0.676 62.925 62.100 0.247 0.000 4.077 60 T CB -0.886 68.042 68.868 0.100 0.000 2.303 60 T HN 0.493 nan 8.240 nan 0.000 0.398 61 E N 1.193 121.320 120.200 -0.121 0.000 2.333 61 E HA -0.064 4.281 4.350 -0.009 0.000 0.198 61 E C 2.532 178.952 176.600 -0.301 0.000 1.007 61 E CA 1.463 57.575 56.400 -0.481 0.000 0.845 61 E CB -0.482 29.005 29.700 -0.354 0.000 0.766 61 E HN 0.941 nan 8.360 nan 0.000 0.507 62 E N 1.596 121.710 120.200 -0.143 0.000 2.347 62 E HA 0.052 4.397 4.350 -0.009 0.000 0.196 62 E C 1.086 177.635 176.600 -0.084 0.000 1.008 62 E CA 0.944 57.278 56.400 -0.110 0.000 0.852 62 E CB -0.165 29.502 29.700 -0.055 0.000 0.783 62 E HN 0.300 nan 8.360 nan 0.000 0.505 63 G N -1.271 107.501 108.800 -0.047 0.000 2.702 63 G HA2 0.553 4.508 3.960 -0.009 0.000 0.254 63 G HA3 0.553 4.508 3.960 -0.009 0.000 0.254 63 G C -0.318 174.594 174.900 0.021 0.000 1.380 63 G CA 0.422 45.536 45.100 0.023 0.000 1.042 63 G HN 0.230 nan 8.290 nan 0.000 0.557 64 T N 0.128 114.754 114.554 0.119 0.000 2.971 64 T HA 0.479 4.824 4.350 -0.009 0.000 0.304 64 T C -0.715 174.117 174.700 0.219 0.000 1.038 64 T CA -0.130 62.066 62.100 0.161 0.000 1.007 64 T CB 1.422 70.390 68.868 0.166 0.000 1.055 64 T HN 0.364 nan 8.240 nan 0.000 0.451 65 I N 3.659 124.430 120.570 0.335 0.000 2.404 65 I HA 0.566 4.730 4.170 -0.009 0.000 0.293 65 I C -0.733 175.533 176.117 0.248 0.000 0.992 65 I CA -0.859 60.571 61.300 0.217 0.000 1.149 65 I CB 1.432 39.521 38.000 0.149 0.000 1.315 65 I HN 0.477 nan 8.210 nan 0.000 0.446 69 T N -2.642 111.815 114.554 -0.163 0.000 3.516 69 T HA 0.268 4.612 4.350 -0.009 0.000 0.245 69 T C 0.128 174.812 174.700 -0.026 0.000 1.077 69 T CA -0.591 61.499 62.100 -0.017 0.000 1.222 69 T CB 0.115 69.031 68.868 0.081 0.000 1.045 69 T HN 0.386 nan 8.240 nan 0.000 0.585 70 Q N 1.592 121.344 119.800 -0.080 0.000 2.392 70 Q HA 0.400 4.735 4.340 -0.009 0.000 0.262 70 Q C 0.043 176.061 176.000 0.030 0.000 1.003 70 Q CA -0.189 55.585 55.803 -0.048 0.000 0.888 70 Q CB 0.770 29.465 28.738 -0.072 0.000 1.260 70 Q HN 0.686 nan 8.270 nan 0.000 0.435 71 S N -1.349 114.391 115.700 0.067 0.000 2.300 71 S HA 0.109 4.574 4.470 -0.009 0.000 0.172 71 S C 0.599 175.259 174.600 0.099 0.000 1.484 71 S CA -0.417 57.846 58.200 0.105 0.000 1.265 71 S CB 0.382 63.707 63.200 0.209 0.000 1.313 71 S HN 0.620 nan 8.310 nan 0.000 0.387 72 S N 1.008 116.741 115.700 0.055 0.000 2.474 72 S HA -0.165 4.299 4.470 -0.009 0.000 0.235 72 S C 1.246 175.876 174.600 0.049 0.000 0.997 72 S CA 1.079 59.317 58.200 0.063 0.000 0.949 72 S CB -0.707 62.503 63.200 0.017 0.000 0.766 72 S HN 0.747 nan 8.310 nan 0.000 0.517 73 D N 1.004 121.396 120.400 -0.014 0.000 2.378 73 D HA 0.014 4.649 4.640 -0.009 0.000 0.227 73 D C 1.201 177.640 176.300 0.232 0.000 1.012 73 D CA 0.135 54.096 54.000 -0.064 0.000 0.905 73 D CB -0.442 40.270 40.800 -0.147 0.000 0.895 73 D HN 0.369 nan 8.370 nan 0.000 0.532 74 L N 0.547 121.926 121.223 0.260 0.000 2.591 74 L HA 0.175 4.509 4.340 -0.009 0.000 0.228 74 L C 0.912 178.030 176.870 0.413 0.000 1.133 74 L CA 0.076 55.116 54.840 0.333 0.000 0.880 74 L CB -0.444 41.771 42.059 0.259 0.000 1.033 74 L HN 0.081 nan 8.230 nan 0.000 0.450 75 S N -2.463 113.521 115.700 0.474 0.000 2.681 75 S HA 0.162 4.626 4.470 -0.009 0.000 0.270 75 S C 0.125 175.020 174.600 0.492 0.000 1.209 75 S CA -0.891 57.567 58.200 0.430 0.000 0.988 75 S CB 0.920 64.354 63.200 0.389 0.000 1.006 75 S HN 0.135 nan 8.310 nan 0.000 0.558 76 D N 1.840 122.437 120.400 0.329 0.000 2.434 76 D HA 0.106 4.741 4.640 -0.009 0.000 0.252 76 D C -1.251 174.716 176.300 -0.555 0.000 1.185 76 D CA -1.441 52.595 54.000 0.061 0.000 0.886 76 D CB 1.099 41.938 40.800 0.065 0.000 1.148 76 D HN 0.313 nan 8.370 nan 0.000 0.483 77 P HA -0.091 nan 4.420 nan 0.000 0.237 77 P C 1.082 177.246 177.300 -1.893 0.000 1.178 77 P CA 0.737 62.496 63.100 -2.234 0.000 0.766 77 P CB 0.091 30.534 31.700 -2.095 0.000 0.876 78 K N 0.361 119.702 120.400 -1.765 0.000 2.127 78 K HA -0.205 4.110 4.320 -0.009 0.000 0.208 78 K C 1.827 177.847 176.600 -0.966 0.000 1.047 78 K CA 1.628 56.861 56.287 -1.756 0.000 0.927 78 K CB -2.039 29.806 32.500 -1.092 0.000 0.716 78 K HN 0.416 nan 8.250 nan 0.000 0.450 79 H N -2.055 116.741 119.070 -0.457 0.000 2.539 79 H HA 0.078 4.628 4.556 -0.010 0.000 0.267 79 H C -0.362 175.018 175.328 0.086 0.000 0.982 79 H CA -0.604 55.367 56.048 -0.129 0.000 1.146 79 H CB -0.131 29.608 29.762 -0.039 0.000 1.382 79 H HN 0.499 nan 8.280 nan 0.000 0.577 80 W N 2.146 123.389 121.300 -0.095 0.000 2.216 80 W HA 0.129 4.783 4.660 -0.011 0.000 0.326 80 W C 1.359 177.886 176.519 0.013 0.000 1.319 80 W CA -0.266 57.066 57.345 -0.022 0.000 1.213 80 W CB 0.509 29.954 29.460 -0.024 0.000 1.171 80 W HN 0.059 nan 8.180 nan 0.000 0.557 81 S N 0.268 116.107 115.700 0.231 0.000 2.679 81 S HA 0.259 4.723 4.470 -0.009 0.000 0.258 81 S C 0.851 175.501 174.600 0.084 0.000 1.068 81 S CA -0.020 58.263 58.200 0.139 0.000 1.115 81 S CB 0.298 63.557 63.200 0.098 0.000 1.078 81 S HN 0.450 nan 8.310 nan 0.000 0.603 82 R N 2.154 122.679 120.500 0.041 0.000 2.835 82 R HA 0.730 5.064 4.340 -0.009 0.000 0.290 82 R C -2.988 173.280 176.300 -0.053 0.000 1.410 82 R CA -1.074 55.023 56.100 -0.006 0.000 1.590 82 R CB -0.977 29.309 30.300 -0.024 0.000 1.288 82 R HN 0.612 nan 8.270 nan 0.000 0.637 83 P HA 0.649 nan 4.420 nan 0.000 0.287 83 P C -3.148 174.249 177.300 0.162 0.000 1.290 83 P CA -2.156 60.980 63.100 0.060 0.000 0.889 83 P CB 1.829 33.563 31.700 0.057 0.000 1.190 84 P HA 0.157 nan 4.420 nan 0.000 0.274 84 P C -0.559 176.875 177.300 0.223 0.000 1.237 84 P CA -0.159 63.097 63.100 0.261 0.000 0.793 84 P CB 0.649 32.457 31.700 0.180 0.000 0.977 85 V N -2.759 117.322 119.914 0.279 0.000 3.001 85 V HA 0.631 4.746 4.120 -0.009 0.000 0.314 85 V C -2.772 173.248 176.094 -0.122 0.000 1.099 85 V CA -3.191 59.113 62.300 0.007 0.000 0.989 85 V CB 0.901 32.855 31.823 0.218 0.000 1.040 85 V HN 0.284 nan 8.190 nan 0.000 0.434 86 P HA 0.088 nan 4.420 nan 0.000 0.266 86 P C 0.623 177.506 177.300 -0.696 0.000 1.193 86 P CA 0.334 63.040 63.100 -0.657 0.000 0.770 86 P CB 0.562 31.716 31.700 -0.909 0.000 0.836 87 E N 1.479 121.146 120.200 -0.888 0.000 2.152 87 E HA -0.213 4.132 4.350 -0.009 0.000 0.192 87 E C 1.010 177.113 176.600 -0.829 0.000 0.983 87 E CA 0.977 56.417 56.400 -1.599 0.000 0.818 87 E CB -0.036 28.855 29.700 -1.348 0.000 0.758 87 E HN 0.404 nan 8.360 nan 0.000 0.467 88 E N -0.285 119.683 120.200 -0.386 0.000 2.219 88 E HA -0.207 4.138 4.350 -0.009 0.000 0.198 88 E C 1.110 177.803 176.600 0.155 0.000 0.998 88 E CA 1.301 57.657 56.400 -0.073 0.000 0.818 88 E CB -0.275 29.457 29.700 0.053 0.000 0.741 88 E HN 0.494 nan 8.360 nan 0.000 0.477 89 W N -0.947 120.267 121.300 -0.143 0.000 2.770 89 W HA 0.072 4.732 4.660 0.001 0.000 0.256 89 W C 1.146 177.721 176.519 0.092 0.000 1.291 89 W CA -0.623 56.726 57.345 0.006 0.000 1.396 89 W CB -0.785 28.731 29.460 0.093 0.000 1.114 89 W HN 0.154 nan 8.180 nan 0.000 0.637 90 W N 0.550 121.866 121.300 0.026 0.000 2.358 90 W HA -0.168 4.487 4.660 -0.008 0.000 0.303 90 W C 2.362 178.761 176.519 -0.200 0.000 1.208 90 W CA 1.167 58.424 57.345 -0.146 0.000 1.274 90 W CB -1.641 27.702 29.460 -0.194 0.000 1.138 90 W HN -0.019 nan 8.180 nan 0.000 0.515 91 Q N 0.267 120.111 119.800 0.072 0.000 2.123 91 Q HA -0.065 4.270 4.340 -0.009 0.000 0.199 91 Q C 2.067 178.010 176.000 -0.095 0.000 0.966 91 Q CA 1.498 57.262 55.803 -0.065 0.000 0.845 91 Q CB -0.707 28.000 28.738 -0.050 0.000 0.907 91 Q HN 0.326 nan 8.270 nan 0.000 0.439 92 I N -0.334 120.215 120.570 -0.035 0.000 2.163 92 I HA -0.300 3.864 4.170 -0.009 0.000 0.243 92 I C 2.006 178.084 176.117 -0.066 0.000 1.085 92 I CA 1.117 62.385 61.300 -0.054 0.000 1.347 92 I CB -0.289 37.675 38.000 -0.060 0.000 1.044 92 I HN 0.209 nan 8.210 nan 0.000 0.408 93 I N 0.301 120.847 120.570 -0.040 0.000 2.142 93 I HA -0.308 3.857 4.170 -0.009 0.000 0.240 93 I C 2.716 178.732 176.117 -0.169 0.000 1.078 93 I CA 1.487 62.762 61.300 -0.042 0.000 1.343 93 I CB -0.404 37.591 38.000 -0.009 0.000 1.046 93 I HN 0.124 nan 8.210 nan 0.000 0.405 94 R N 0.511 120.767 120.500 -0.407 0.000 2.139 94 R HA -0.199 4.136 4.340 -0.009 0.000 0.243 94 R C 1.611 177.628 176.300 -0.473 0.000 1.145 94 R CA 1.640 57.214 56.100 -0.877 0.000 0.976 94 R CB -0.381 29.227 30.300 -1.153 0.000 0.866 94 R HN 0.404 nan 8.270 nan 0.000 0.449 95 D N -0.810 119.443 120.400 -0.245 0.000 2.289 95 D HA -0.016 4.619 4.640 -0.009 0.000 0.207 95 D C 1.049 177.332 176.300 -0.027 0.000 0.966 95 D CA 0.846 54.780 54.000 -0.110 0.000 0.868 95 D CB 0.089 40.837 40.800 -0.087 0.000 0.943 95 D HN 0.248 nan 8.370 nan 0.000 0.514 96 N N -0.434 118.257 118.700 -0.015 0.000 2.266 96 N HA 0.003 4.738 4.740 -0.009 0.000 0.217 96 N C 0.252 175.805 175.510 0.073 0.000 1.211 96 N CA -0.044 53.021 53.050 0.025 0.000 0.881 96 N CB 1.882 40.369 38.487 -0.001 0.000 1.153 96 N HN -0.051 nan 8.380 nan 0.000 0.489 97 V N 4.535 124.515 119.914 0.109 0.000 2.617 97 V HA 0.056 4.171 4.120 -0.009 0.000 0.304 97 V C -2.206 173.996 176.094 0.181 0.000 1.040 97 V CA -0.807 61.597 62.300 0.174 0.000 1.149 97 V CB 0.565 32.548 31.823 0.266 0.000 0.914 97 V HN 0.035 nan 8.190 nan 0.000 0.487 98 P HA 0.228 nan 4.420 nan 0.000 0.268 98 P C -0.528 176.867 177.300 0.159 0.000 1.204 98 P CA 0.055 63.231 63.100 0.128 0.000 0.768 98 P CB 0.558 32.314 31.700 0.092 0.000 0.842 99 A N 3.868 126.775 122.820 0.145 0.000 2.531 99 A HA 0.102 4.416 4.320 -0.009 0.000 0.236 99 A C 0.010 177.690 177.584 0.160 0.000 1.062 99 A CA -0.149 51.984 52.037 0.159 0.000 0.760 99 A CB -0.644 18.430 19.000 0.123 0.000 0.995 99 A HN 0.559 nan 8.150 nan 0.000 0.501 100 F N 1.370 121.344 119.950 0.041 0.000 2.578 100 F HA 0.258 4.779 4.527 -0.009 0.000 0.376 100 F C 0.501 176.311 175.800 0.016 0.000 1.085 100 F CA 0.870 58.885 58.000 0.025 0.000 1.260 100 F CB 0.385 39.383 39.000 -0.003 0.000 1.095 100 F HN 0.631 nan 8.300 nan 0.000 0.573 101 E N 8.260 128.053 120.200 -0.679 0.000 2.265 101 E HA 0.163 4.508 4.350 -0.009 0.000 0.262 101 E C -2.041 174.057 176.600 -0.837 0.000 0.889 101 E CA -1.856 54.224 56.400 -0.534 0.000 0.789 101 E CB 1.911 31.489 29.700 -0.203 0.000 1.221 101 E HN 0.353 nan 8.360 nan 0.000 0.414 102 P HA -0.209 nan 4.420 nan 0.000 0.216 102 P C 0.920 177.989 177.300 -0.384 0.000 1.150 102 P CA 1.357 64.097 63.100 -0.599 0.000 0.837 102 P CB 0.261 31.797 31.700 -0.273 0.000 0.786 103 H N -0.986 117.979 119.070 -0.176 0.000 2.457 103 H HA 0.077 4.628 4.556 -0.009 0.000 0.294 103 H C 2.126 177.386 175.328 -0.114 0.000 1.064 103 H CA 1.006 56.990 56.048 -0.108 0.000 1.330 103 H CB -0.100 29.615 29.762 -0.078 0.000 1.395 103 H HN 0.243 nan 8.280 nan 0.000 0.541 104 I N 0.049 120.580 120.570 -0.065 0.000 3.300 104 I HA -0.029 4.136 4.170 -0.009 0.000 0.279 104 I C 0.427 176.494 176.117 -0.084 0.000 1.172 104 I CA 0.222 61.486 61.300 -0.060 0.000 1.431 104 I CB 0.218 38.184 38.000 -0.058 0.000 1.240 104 I HN -0.090 nan 8.210 nan 0.000 0.453 105 T N 4.572 119.018 114.554 -0.179 0.000 2.829 105 T HA 0.130 4.474 4.350 -0.009 0.000 0.293 105 T C -2.263 172.438 174.700 0.002 0.000 0.970 105 T CA -0.615 61.432 62.100 -0.088 0.000 1.168 105 T CB 0.403 69.201 68.868 -0.117 0.000 0.911 105 T HN -0.041 nan 8.240 nan 0.000 0.535 106 P HA 0.237 nan 4.420 nan 0.000 0.274 106 P C 0.264 177.605 177.300 0.068 0.000 1.237 106 P CA -0.587 62.539 63.100 0.044 0.000 0.793 106 P CB 0.406 32.126 31.700 0.034 0.000 0.977 107 T N -0.784 113.806 114.554 0.060 0.000 2.849 107 T HA 0.490 4.834 4.350 -0.009 0.000 0.284 107 T C -0.142 174.577 174.700 0.033 0.000 1.004 107 T CA -0.709 61.424 62.100 0.056 0.000 1.021 107 T CB 0.865 69.763 68.868 0.050 0.000 1.013 107 T HN 0.369 nan 8.240 nan 0.000 0.527 108 R N 0.555 121.066 120.500 0.018 0.000 2.561 108 R HA 0.594 4.928 4.340 -0.009 0.000 0.297 108 R C -0.146 176.149 176.300 -0.008 0.000 0.969 108 R CA 0.334 56.431 56.100 -0.005 0.000 0.879 108 R CB 0.869 31.152 30.300 -0.029 0.000 1.178 108 R HN 1.393 nan 8.270 nan 0.000 0.445 112 K N -0.174 120.231 120.400 0.009 0.000 2.147 112 K HA -0.067 4.247 4.320 -0.009 0.000 0.205 112 K C 2.514 179.122 176.600 0.014 0.000 1.049 112 K CA 1.426 57.719 56.287 0.011 0.000 0.936 112 K CB -0.143 32.359 32.500 0.002 0.000 0.722 112 K HN 0.268 nan 8.250 nan 0.000 0.446 113 V N 0.755 120.667 119.914 -0.003 0.000 2.295 113 V HA -0.239 3.876 4.120 -0.009 0.000 0.246 113 V C 2.216 178.331 176.094 0.035 0.000 1.049 113 V CA 1.549 63.841 62.300 -0.013 0.000 1.024 113 V CB -0.312 31.474 31.823 -0.061 0.000 0.648 113 V HN 0.091 nan 8.190 nan 0.000 0.447 114 V N -0.453 119.485 119.914 0.040 0.000 2.343 114 V HA -0.197 3.917 4.120 -0.009 0.000 0.247 114 V C 2.625 178.801 176.094 0.137 0.000 1.051 114 V CA 1.774 64.137 62.300 0.104 0.000 1.036 114 V CB -0.604 31.260 31.823 0.067 0.000 0.654 114 V HN 0.523 nan 8.190 nan 0.000 0.451 115 E N -0.688 119.563 120.200 0.085 0.000 2.085 115 E HA -0.246 4.099 4.350 -0.009 0.000 0.194 115 E C 2.295 178.948 176.600 0.089 0.000 0.994 115 E CA 1.681 58.126 56.400 0.075 0.000 0.801 115 E CB -0.783 28.946 29.700 0.048 0.000 0.743 115 E HN 0.680 nan 8.360 nan 0.000 0.453 116 C N 0.198 119.557 119.300 0.098 0.000 2.453 116 C HA -0.114 4.341 4.460 -0.009 0.000 0.277 116 C C 2.605 177.709 174.990 0.191 0.000 1.262 116 C CA 0.528 59.618 59.018 0.120 0.000 1.718 116 C CB -1.376 26.422 27.740 0.097 0.000 2.031 116 C HN 0.409 nan 8.230 nan 0.000 0.480 117 F N 3.040 123.001 119.950 0.019 0.000 2.102 117 F HA -0.100 4.421 4.527 -0.009 0.000 0.298 117 F C 2.631 178.475 175.800 0.073 0.000 1.105 117 F CA 2.384 60.381 58.000 -0.005 0.000 1.239 117 F CB -0.687 38.276 39.000 -0.062 0.000 0.991 117 F HN 0.353 nan 8.300 nan 0.000 0.474 118 R N -0.243 120.279 120.500 0.036 0.000 2.189 118 R HA -0.089 4.246 4.340 -0.009 0.000 0.223 118 R C 1.379 177.653 176.300 -0.043 0.000 1.092 118 R CA 1.744 57.806 56.100 -0.063 0.000 0.989 118 R CB -1.343 28.989 30.300 0.053 0.000 0.876 118 R HN 0.417 nan 8.270 nan 0.000 0.457 119 T N -3.442 111.119 114.554 0.011 0.000 3.105 119 T HA 0.084 4.429 4.350 -0.009 0.000 0.253 119 T C 0.114 174.825 174.700 0.020 0.000 1.047 119 T CA -0.671 61.441 62.100 0.020 0.000 0.944 119 T CB -0.249 68.630 68.868 0.018 0.000 1.016 119 T HN 0.290 nan 8.240 nan 0.000 0.544 120 Y N 3.264 123.497 120.300 -0.110 0.000 2.497 120 Y HA 0.333 4.878 4.550 -0.009 0.000 0.334 120 Y C -2.351 173.509 175.900 -0.065 0.000 1.199 120 Y CA -2.268 55.772 58.100 -0.100 0.000 1.425 120 Y CB 0.594 38.961 38.460 -0.155 0.000 1.291 120 Y HN 0.046 nan 8.280 nan 0.000 0.562 121 P HA -0.031 nan 4.420 nan 0.000 0.264 121 P C -0.618 176.826 177.300 0.240 0.000 1.193 121 P CA 0.831 63.942 63.100 0.018 0.000 0.763 121 P CB 0.380 32.022 31.700 -0.098 0.000 0.810 122 N N -1.066 117.739 118.700 0.174 0.000 2.965 122 N HA -0.123 4.611 4.740 -0.009 0.000 0.232 122 N C -0.418 175.224 175.510 0.221 0.000 0.913 122 N CA 0.559 53.727 53.050 0.197 0.000 0.981 122 N CB -1.646 36.990 38.487 0.248 0.000 1.077 122 N HN 0.185 nan 8.380 nan 0.000 0.589 123 V N 1.435 121.452 119.914 0.172 0.000 2.583 123 V HA 0.436 4.550 4.120 -0.009 0.000 0.287 123 V C 0.599 176.700 176.094 0.012 0.000 1.051 123 V CA -0.400 61.916 62.300 0.026 0.000 1.010 123 V CB 1.926 33.553 31.823 -0.327 0.000 0.988 123 V HN 0.051 nan 8.190 nan 0.000 0.478 124 V N 6.420 126.346 119.914 0.021 0.000 2.769 124 V HA 0.710 4.825 4.120 -0.009 0.000 0.312 124 V C -0.324 175.795 176.094 0.042 0.000 1.061 124 V CA -0.757 61.560 62.300 0.030 0.000 0.931 124 V CB 1.936 33.786 31.823 0.046 0.000 1.010 124 V HN 0.964 nan 8.190 nan 0.000 0.433 125 R N 3.412 123.927 120.500 0.026 0.000 2.621 125 R HA 0.643 4.978 4.340 -0.009 0.000 0.292 125 R C -0.063 176.302 176.300 0.109 0.000 0.969 125 R CA -0.132 56.017 56.100 0.082 0.000 0.887 125 R CB 2.083 32.418 30.300 0.058 0.000 1.180 125 R HN 0.964 nan 8.270 nan 0.000 0.450 126 S N 1.702 117.504 115.700 0.169 0.000 2.617 126 S HA 0.020 4.485 4.470 -0.009 0.000 0.259 126 S C 0.725 175.443 174.600 0.196 0.000 1.301 126 S CA -0.495 57.801 58.200 0.160 0.000 0.984 126 S CB 0.977 64.285 63.200 0.181 0.000 0.954 126 S HN 0.779 nan 8.310 nan 0.000 0.572 127 N N 0.004 118.782 118.700 0.131 0.000 2.463 127 N HA -0.073 4.662 4.740 -0.009 0.000 0.181 127 N C 0.180 175.608 175.510 -0.137 0.000 1.078 127 N CA 0.244 53.361 53.050 0.113 0.000 0.902 127 N CB -0.653 37.861 38.487 0.043 0.000 0.970 127 N HN 0.754 nan 8.380 nan 0.000 0.451 128 H N 1.323 120.213 119.070 -0.299 0.000 2.886 128 H HA 0.060 4.610 4.556 -0.010 0.000 0.329 128 H C -1.617 173.109 175.328 -1.003 0.000 1.044 128 H CA -0.929 54.837 56.048 -0.470 0.000 1.456 128 H CB 1.516 31.124 29.762 -0.256 0.000 1.464 128 H HN 0.154 nan 8.280 nan 0.000 0.573 129 P HA -0.066 nan 4.420 nan 0.000 0.236 129 P C 0.720 177.799 177.300 -0.368 0.000 1.177 129 P CA 0.467 62.990 63.100 -0.960 0.000 0.773 129 P CB 0.743 32.174 31.700 -0.447 0.000 0.878 130 L N -1.667 119.534 121.223 -0.037 0.000 2.694 130 L HA 0.412 4.746 4.340 -0.009 0.000 0.228 130 L C 1.907 178.838 176.870 0.102 0.000 1.048 130 L CA 1.178 56.105 54.840 0.145 0.000 0.887 130 L CB -1.138 41.092 42.059 0.284 0.000 1.265 130 L HN -0.059 nan 8.230 nan 0.000 0.492 131 G N -0.417 108.469 108.800 0.144 0.000 4.331 131 G HA2 0.268 4.222 3.960 -0.009 0.000 0.299 131 G HA3 0.268 4.222 3.960 -0.009 0.000 0.299 131 G C 0.232 175.005 174.900 -0.212 0.000 1.158 131 G CA 0.370 45.378 45.100 -0.153 0.000 0.916 131 G HN 0.207 nan 8.290 nan 0.000 0.553 132 S N -0.325 115.305 115.700 -0.117 0.000 2.600 132 S HA 0.719 5.184 4.470 -0.009 0.000 0.265 132 S C -0.544 173.958 174.600 -0.164 0.000 1.325 132 S CA -0.239 57.954 58.200 -0.012 0.000 1.002 132 S CB 1.126 64.368 63.200 0.071 0.000 0.921 132 S HN 0.063 nan 8.310 nan 0.000 0.554 133 F N -0.371 119.623 119.950 0.074 0.000 2.577 133 F HA 0.722 5.243 4.527 -0.009 0.000 0.318 133 F C 0.414 176.287 175.800 0.121 0.000 1.065 133 F CA -0.797 57.257 58.000 0.089 0.000 0.929 133 F CB 2.167 41.205 39.000 0.063 0.000 1.237 133 F HN 0.912 nan 8.300 nan 0.000 0.468 134 A N 1.350 124.377 122.820 0.345 0.000 2.340 134 A HA 0.962 5.276 4.320 -0.009 0.000 0.331 134 A C -1.219 176.609 177.584 0.407 0.000 1.140 134 A CA -0.455 51.758 52.037 0.292 0.000 0.801 134 A CB 1.209 20.338 19.000 0.214 0.000 1.234 134 A HN 1.029 nan 8.150 nan 0.000 0.469 135 A N 0.259 123.259 122.820 0.300 0.000 2.515 135 A HA 0.781 5.095 4.320 -0.009 0.000 0.296 135 A C -1.578 176.214 177.584 0.346 0.000 1.094 135 A CA -0.362 51.896 52.037 0.368 0.000 0.718 135 A CB 1.019 20.161 19.000 0.237 0.000 1.307 135 A HN 1.630 nan 8.150 nan 0.000 0.408 136 W N 0.924 122.363 121.300 0.232 0.000 3.129 136 W HA 0.557 5.211 4.660 -0.009 0.000 0.333 136 W C 0.275 176.860 176.519 0.110 0.000 1.141 136 W CA 0.888 58.313 57.345 0.134 0.000 1.224 136 W CB 1.658 31.239 29.460 0.201 0.000 1.393 136 W HN 2.034 nan 8.180 nan 0.000 0.499 137 G N 3.296 111.724 108.800 -0.620 0.000 2.416 137 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.203 137 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.203 137 G C 0.630 175.300 174.900 -0.384 0.000 1.227 137 G CA -0.125 44.519 45.100 -0.760 0.000 1.041 137 G HN 0.831 nan 8.290 nan 0.000 0.546 138 R N -0.499 119.797 120.500 -0.340 0.000 2.094 138 R HA -0.116 4.218 4.340 -0.009 0.000 0.239 138 R C 1.586 177.633 176.300 -0.421 0.000 1.137 138 R CA 2.082 57.949 56.100 -0.389 0.000 0.943 138 R CB -0.377 29.652 30.300 -0.450 0.000 0.850 138 R HN 0.640 nan 8.270 nan 0.000 0.433 139 H N -0.823 118.212 119.070 -0.059 0.000 2.524 139 H HA 0.221 4.771 4.556 -0.009 0.000 0.299 139 H C 1.232 176.551 175.328 -0.015 0.000 1.074 139 H CA 0.398 56.427 56.048 -0.031 0.000 1.115 139 H CB 0.662 30.414 29.762 -0.017 0.000 1.522 139 H HN 0.341 nan 8.280 nan 0.000 0.543 140 A N 1.147 123.990 122.820 0.037 0.000 1.883 140 A HA -0.216 4.098 4.320 -0.009 0.000 0.217 140 A C 2.187 179.808 177.584 0.062 0.000 1.186 140 A CA 1.694 53.767 52.037 0.061 0.000 0.624 140 A CB 0.001 19.013 19.000 0.021 0.000 0.822 140 A HN 0.290 nan 8.150 nan 0.000 0.444 141 E N -0.567 119.655 120.200 0.035 0.000 2.072 141 E HA 0.065 4.409 4.350 -0.009 0.000 0.190 141 E C 2.351 178.977 176.600 0.042 0.000 0.982 141 E CA 1.552 57.973 56.400 0.034 0.000 0.803 141 E CB -0.468 29.242 29.700 0.017 0.000 0.755 141 E HN 0.714 nan 8.360 nan 0.000 0.453 142 E N 0.966 121.200 120.200 0.057 0.000 2.085 142 E HA -0.164 4.180 4.350 -0.009 0.000 0.194 142 E C 1.920 178.538 176.600 0.031 0.000 0.994 142 E CA 1.525 57.957 56.400 0.053 0.000 0.801 142 E CB -0.903 28.853 29.700 0.092 0.000 0.743 142 E HN 0.309 nan 8.360 nan 0.000 0.453 143 I N 1.288 121.882 120.570 0.040 0.000 2.353 143 I HA -0.148 4.017 4.170 -0.009 0.000 0.248 143 I C 2.746 178.861 176.117 -0.004 0.000 1.119 143 I CA 1.909 63.210 61.300 0.001 0.000 1.417 143 I CB 0.110 38.118 38.000 0.013 0.000 1.078 143 I HN 0.520 nan 8.210 nan 0.000 0.421 144 T N -2.606 111.971 114.554 0.038 0.000 3.044 144 T HA 0.161 4.506 4.350 -0.009 0.000 0.250 144 T C 0.704 175.435 174.700 0.052 0.000 1.081 144 T CA -0.109 62.029 62.100 0.062 0.000 1.040 144 T CB -0.244 68.682 68.868 0.097 0.000 0.962 144 T HN 0.012 nan 8.240 nan 0.000 0.506 145 V N 2.952 122.886 119.914 0.034 0.000 2.686 145 V HA 0.258 4.372 4.120 -0.009 0.000 0.295 145 V C -0.100 176.005 176.094 0.018 0.000 1.055 145 V CA -0.271 62.046 62.300 0.028 0.000 1.050 145 V CB -0.034 31.802 31.823 0.022 0.000 0.984 145 V HN 0.703 nan 8.190 nan 0.000 0.482 146 N N 3.168 121.879 118.700 0.018 0.000 2.754 146 N HA -0.182 4.552 4.740 -0.009 0.000 0.248 146 N C 0.104 175.619 175.510 0.008 0.000 1.093 146 N CA 1.342 54.397 53.050 0.008 0.000 0.699 146 N CB -0.961 37.527 38.487 0.002 0.000 1.016 146 N HN 0.930 nan 8.380 nan 0.000 0.552 147 Q N 0.889 120.703 119.800 0.024 0.000 2.311 147 Q HA 0.227 4.562 4.340 -0.009 0.000 0.272 147 Q C 0.293 176.313 176.000 0.033 0.000 1.012 147 Q CA -0.115 55.708 55.803 0.033 0.000 0.891 147 Q CB 0.594 29.378 28.738 0.077 0.000 1.201 147 Q HN 0.427 nan 8.270 nan 0.000 0.391 148 S N 3.296 119.009 115.700 0.022 0.000 2.592 148 S HA 0.050 4.515 4.470 -0.009 0.000 0.271 148 S C 0.844 175.466 174.600 0.036 0.000 1.326 148 S CA -0.846 57.358 58.200 0.007 0.000 1.024 148 S CB 1.027 64.228 63.200 0.002 0.000 0.921 148 S HN 0.760 nan 8.310 nan 0.000 0.527 149 L N 2.447 123.618 121.223 -0.086 0.000 1.994 149 L HA 0.064 4.399 4.340 -0.009 0.000 0.208 149 L C 1.605 178.411 176.870 -0.107 0.000 1.071 149 L CA 1.783 56.435 54.840 -0.314 0.000 0.745 149 L CB -1.157 40.562 42.059 -0.566 0.000 0.892 149 L HN 0.832 nan 8.230 nan 0.000 0.431 153 L N 2.437 123.688 121.223 0.046 0.000 2.872 153 L HA 0.568 4.903 4.340 -0.009 0.000 0.245 153 L C 1.201 178.062 176.870 -0.014 0.000 1.211 153 L CA 0.062 54.881 54.840 -0.035 0.000 1.013 153 L CB 0.352 42.205 42.059 -0.343 0.000 1.326 153 L HN 0.505 nan 8.230 nan 0.000 0.525 154 G N -0.693 108.118 108.800 0.017 0.000 2.782 154 G HA2 0.156 4.110 3.960 -0.009 0.000 0.201 154 G HA3 0.156 4.110 3.960 -0.009 0.000 0.201 154 G C 0.582 175.453 174.900 -0.048 0.000 1.374 154 G CA -0.186 44.914 45.100 0.001 0.000 1.039 154 G HN 0.014 nan 8.290 nan 0.000 0.576 155 E N 0.709 120.879 120.200 -0.050 0.000 2.401 155 E HA -0.069 4.276 4.350 -0.009 0.000 0.199 155 E C 1.128 177.693 176.600 -0.058 0.000 1.023 155 E CA 0.724 57.081 56.400 -0.071 0.000 0.859 155 E CB 0.112 29.774 29.700 -0.063 0.000 0.780 155 E HN 0.724 nan 8.360 nan 0.000 0.523 156 E N 0.447 120.622 120.200 -0.042 0.000 2.736 156 E HA 0.135 4.479 4.350 -0.009 0.000 0.208 156 E C 0.132 176.705 176.600 -0.045 0.000 0.996 156 E CA -0.170 56.207 56.400 -0.038 0.000 1.104 156 E CB 0.295 29.982 29.700 -0.022 0.000 1.111 156 E HN -0.011 nan 8.360 nan 0.000 0.455 157 S N 0.103 115.759 115.700 -0.072 0.000 2.722 157 S HA 0.399 4.864 4.470 -0.009 0.000 0.292 157 S C -2.011 172.474 174.600 -0.192 0.000 1.135 157 S CA -1.413 56.727 58.200 -0.100 0.000 1.003 157 S CB 1.996 65.144 63.200 -0.086 0.000 1.067 157 S HN -0.290 nan 8.310 nan 0.000 0.546 158 P HA -0.043 nan 4.420 nan 0.000 0.220 158 P C 1.310 178.334 177.300 -0.459 0.000 1.144 158 P CA 0.943 63.781 63.100 -0.437 0.000 0.800 158 P CB -0.142 31.121 31.700 -0.729 0.000 0.772 159 L N -1.187 119.749 121.223 -0.479 0.000 2.083 159 L HA -0.164 4.170 4.340 -0.009 0.000 0.209 159 L C 2.676 179.465 176.870 -0.135 0.000 1.083 159 L CA 1.312 55.986 54.840 -0.277 0.000 0.752 159 L CB -0.605 41.339 42.059 -0.192 0.000 0.899 159 L HN -0.076 nan 8.230 nan 0.000 0.433 160 R N 0.987 121.408 120.500 -0.131 0.000 2.092 160 R HA -0.127 4.208 4.340 -0.009 0.000 0.231 160 R C 2.100 178.390 176.300 -0.016 0.000 1.119 160 R CA 1.533 57.586 56.100 -0.079 0.000 0.970 160 R CB -0.183 30.058 30.300 -0.098 0.000 0.864 160 R HN 0.205 nan 8.270 nan 0.000 0.440 161 K N -0.278 120.081 120.400 -0.070 0.000 2.097 161 K HA 0.001 4.316 4.320 -0.009 0.000 0.205 161 K C 2.023 178.583 176.600 -0.067 0.000 1.050 161 K CA 1.553 57.801 56.287 -0.066 0.000 0.938 161 K CB -0.138 32.311 32.500 -0.084 0.000 0.718 161 K HN 0.175 nan 8.250 nan 0.000 0.442 162 I N -0.015 120.511 120.570 -0.073 0.000 2.226 162 I HA -0.304 3.861 4.170 -0.009 0.000 0.245 162 I C 2.223 178.320 176.117 -0.032 0.000 1.100 162 I CA 1.198 62.461 61.300 -0.061 0.000 1.374 162 I CB -0.250 37.710 38.000 -0.066 0.000 1.057 162 I HN 0.146 nan 8.210 nan 0.000 0.413 163 Y N 2.055 122.285 120.300 -0.118 0.000 2.114 163 Y HA -0.354 4.191 4.550 -0.009 0.000 0.282 163 Y C 2.207 178.048 175.900 -0.098 0.000 1.165 163 Y CA 2.031 60.068 58.100 -0.104 0.000 1.148 163 Y CB -0.214 38.191 38.460 -0.092 0.000 0.972 163 Y HN 0.210 nan 8.280 nan 0.000 0.504 164 D N 0.027 120.479 120.400 0.088 0.000 2.219 164 D HA -0.126 4.509 4.640 -0.009 0.000 0.205 164 D C 1.871 178.108 176.300 -0.104 0.000 0.970 164 D CA 1.174 55.172 54.000 -0.002 0.000 0.851 164 D CB -0.254 40.557 40.800 0.018 0.000 0.943 164 D HN 0.408 nan 8.370 nan 0.000 0.488 165 L N 0.186 121.331 121.223 -0.131 0.000 2.599 165 L HA -0.023 4.312 4.340 -0.009 0.000 0.230 165 L C 0.168 176.947 176.870 -0.152 0.000 1.141 165 L CA 0.052 54.794 54.840 -0.164 0.000 0.877 165 L CB -0.034 41.902 42.059 -0.205 0.000 1.009 165 L HN -0.098 nan 8.230 nan 0.000 0.447 166 D N 0.411 120.688 120.400 -0.205 0.000 2.723 166 D HA -0.138 4.496 4.640 -0.009 0.000 0.236 166 D C 0.709 176.851 176.300 -0.264 0.000 1.138 166 D CA 0.774 54.617 54.000 -0.261 0.000 0.676 166 D CB -0.712 39.961 40.800 -0.212 0.000 1.069 166 D HN 0.395 nan 8.370 nan 0.000 0.430 167 G N -0.829 107.850 108.800 -0.201 0.000 2.588 167 G HA2 0.446 4.401 3.960 -0.009 0.000 0.278 167 G HA3 0.446 4.401 3.960 -0.009 0.000 0.278 167 G C -0.361 174.395 174.900 -0.239 0.000 1.307 167 G CA -0.465 44.567 45.100 -0.113 0.000 1.016 167 G HN 0.215 nan 8.290 nan 0.000 0.503 168 Y N -1.635 118.653 120.300 -0.020 0.000 2.509 168 Y HA 0.547 5.091 4.550 -0.009 0.000 0.341 168 Y C 0.373 176.270 175.900 -0.004 0.000 1.038 168 Y CA -0.606 57.489 58.100 -0.009 0.000 1.089 168 Y CB 2.184 40.641 38.460 -0.005 0.000 1.241 168 Y HN 0.224 nan 8.280 nan 0.000 0.468 169 I N 3.360 124.030 120.570 0.168 0.000 2.377 169 I HA 0.273 4.437 4.170 -0.009 0.000 0.293 169 I C -1.199 174.983 176.117 0.107 0.000 0.987 169 I CA -0.755 60.617 61.300 0.120 0.000 1.185 169 I CB 1.464 39.524 38.000 0.099 0.000 1.341 169 I HN 0.271 nan 8.210 nan 0.000 0.455 170 L N 8.128 129.387 121.223 0.060 0.000 2.298 170 L HA 0.537 4.872 4.340 -0.009 0.000 0.284 170 L C -1.048 175.836 176.870 0.023 0.000 1.013 170 L CA -0.175 54.675 54.840 0.017 0.000 0.824 170 L CB 0.963 43.003 42.059 -0.031 0.000 1.221 170 L HN 0.425 nan 8.230 nan 0.000 0.418 171 L N 6.697 127.918 121.223 -0.004 0.000 2.282 171 L HA 0.508 4.842 4.340 -0.009 0.000 0.288 171 L C -0.528 176.318 176.870 -0.039 0.000 1.033 171 L CA -0.403 54.423 54.840 -0.023 0.000 0.807 171 L CB 1.335 43.322 42.059 -0.120 0.000 1.209 171 L HN 0.548 nan 8.230 nan 0.000 0.423 172 I N 3.120 123.672 120.570 -0.030 0.000 2.405 172 I HA 0.296 4.460 4.170 -0.009 0.000 0.280 172 I C 0.989 177.087 176.117 -0.033 0.000 1.027 172 I CA -0.299 60.978 61.300 -0.039 0.000 1.161 172 I CB 1.388 39.357 38.000 -0.051 0.000 1.300 172 I HN 0.906 nan 8.210 nan 0.000 0.463 173 G N 4.711 113.491 108.800 -0.033 0.000 2.203 173 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.263 173 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.263 173 G C 0.009 174.894 174.900 -0.025 0.000 1.012 173 G CA 0.499 45.583 45.100 -0.026 0.000 0.749 173 G HN 0.709 nan 8.290 nan 0.000 0.512 174 V N -3.565 116.326 119.914 -0.039 0.000 3.130 174 V HA 1.048 5.163 4.120 -0.009 0.000 0.310 174 V C 0.669 176.711 176.094 -0.087 0.000 1.158 174 V CA -0.148 62.126 62.300 -0.043 0.000 1.029 174 V CB 1.671 33.475 31.823 -0.032 0.000 1.057 174 V HN 1.182 nan 8.190 nan 0.000 0.436 175 G N -0.748 108.007 108.800 -0.075 0.000 2.795 175 G HA2 0.465 4.419 3.960 -0.009 0.000 0.267 175 G HA3 0.465 4.419 3.960 -0.009 0.000 0.267 175 G C -0.323 174.489 174.900 -0.148 0.000 1.362 175 G CA -0.488 44.553 45.100 -0.097 0.000 1.048 175 G HN 0.757 nan 8.290 nan 0.000 0.547 176 Y N 0.409 120.719 120.300 0.017 0.000 2.403 176 Y HA -0.087 4.457 4.550 -0.010 0.000 0.291 176 Y C 2.682 178.653 175.900 0.118 0.000 1.143 176 Y CA 1.584 59.705 58.100 0.035 0.000 1.257 176 Y CB 0.211 38.689 38.460 0.031 0.000 0.984 176 Y HN 0.523 nan 8.280 nan 0.000 0.550 177 D N -1.750 118.766 120.400 0.194 0.000 2.371 177 D HA -0.080 4.555 4.640 -0.009 0.000 0.221 177 D C 1.280 177.621 176.300 0.069 0.000 0.986 177 D CA 0.886 54.962 54.000 0.126 0.000 0.899 177 D CB -0.247 40.568 40.800 0.026 0.000 0.902 177 D HN 0.195 nan 8.370 nan 0.000 0.530 178 S N -0.143 115.555 115.700 -0.004 0.000 2.556 178 S HA -0.010 4.455 4.470 -0.009 0.000 0.216 178 S C 0.678 175.058 174.600 -0.367 0.000 0.970 178 S CA -0.542 57.579 58.200 -0.132 0.000 0.912 178 S CB -0.163 62.952 63.200 -0.141 0.000 0.790 178 S HN 0.167 nan 8.310 nan 0.000 0.504 179 N N 2.750 121.338 118.700 -0.187 0.000 2.549 179 N HA 0.123 4.857 4.740 -0.009 0.000 0.267 179 N C 0.785 176.199 175.510 -0.161 0.000 1.182 179 N CA 0.206 53.084 53.050 -0.287 0.000 1.019 179 N CB 0.151 38.569 38.487 -0.115 0.000 1.380 179 N HN 0.051 nan 8.380 nan 0.000 0.505 180 T N 0.241 114.683 114.554 -0.186 0.000 2.737 180 T HA -0.148 4.197 4.350 -0.009 0.000 0.269 180 T C 1.781 176.479 174.700 -0.004 0.000 1.040 180 T CA 1.489 63.616 62.100 0.044 0.000 1.142 180 T CB -0.033 68.972 68.868 0.228 0.000 0.861 180 T HN 0.424 nan 8.240 nan 0.000 0.456 181 S N 0.948 116.650 115.700 0.002 0.000 2.402 181 S HA -0.105 4.359 4.470 -0.009 0.000 0.233 181 S C 2.155 176.647 174.600 -0.179 0.000 1.030 181 S CA 0.855 59.023 58.200 -0.052 0.000 1.003 181 S CB -0.494 62.697 63.200 -0.015 0.000 0.813 181 S HN 0.378 nan 8.310 nan 0.000 0.477 182 V N 1.622 121.310 119.914 -0.377 0.000 3.078 182 V HA -0.082 4.032 4.120 -0.009 0.000 0.265 182 V C 2.448 178.251 176.094 -0.484 0.000 1.122 182 V CA 1.336 63.290 62.300 -0.577 0.000 1.141 182 V CB -1.537 29.622 31.823 -1.107 0.000 0.735 182 V HN 0.573 nan 8.190 nan 0.000 0.498 183 G N 0.364 108.982 108.800 -0.303 0.000 2.422 183 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.218 183 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.218 183 G C 1.508 176.374 174.900 -0.057 0.000 1.146 183 G CA 1.022 46.069 45.100 -0.089 0.000 0.769 183 G HN 0.473 nan 8.290 nan 0.000 0.547 184 L N 1.354 122.517 121.223 -0.100 0.000 2.042 184 L HA -0.033 4.301 4.340 -0.009 0.000 0.210 184 L C 2.912 179.752 176.870 -0.051 0.000 1.076 184 L CA 2.264 57.056 54.840 -0.081 0.000 0.749 184 L CB -0.687 41.299 42.059 -0.122 0.000 0.893 184 L HN 0.184 nan 8.230 nan 0.000 0.432 185 S N -0.583 115.101 115.700 -0.027 0.000 2.383 185 S HA -0.213 4.251 4.470 -0.009 0.000 0.229 185 S C 1.802 176.452 174.600 0.083 0.000 1.030 185 S CA 1.503 59.746 58.200 0.070 0.000 1.002 185 S CB -0.320 62.974 63.200 0.157 0.000 0.829 185 S HN 0.553 nan 8.310 nan 0.000 0.467 186 E N 0.459 120.668 120.200 0.014 0.000 2.077 186 E HA -0.106 4.238 4.350 -0.009 0.000 0.193 186 E C 2.123 178.661 176.600 -0.104 0.000 0.989 186 E CA 1.156 57.432 56.400 -0.207 0.000 0.800 186 E CB -0.177 29.518 29.700 -0.008 0.000 0.746 186 E HN 0.250 nan 8.360 nan 0.000 0.452 187 V N 0.974 120.901 119.914 0.022 0.000 2.343 187 V HA -0.268 3.847 4.120 -0.009 0.000 0.247 187 V C 2.210 178.290 176.094 -0.024 0.000 1.051 187 V CA 1.845 64.158 62.300 0.022 0.000 1.036 187 V CB -0.391 31.470 31.823 0.063 0.000 0.654 187 V HN 0.185 nan 8.190 nan 0.000 0.451 188 R N 0.470 120.952 120.500 -0.030 0.000 2.115 188 R HA -0.073 4.262 4.340 -0.009 0.000 0.226 188 R C 2.447 178.737 176.300 -0.017 0.000 1.100 188 R CA 1.414 57.493 56.100 -0.035 0.000 0.980 188 R CB -0.308 29.960 30.300 -0.053 0.000 0.875 188 R HN 0.688 nan 8.270 nan 0.000 0.445 189 S N -0.945 114.751 115.700 -0.007 0.000 2.496 189 S HA 0.076 4.541 4.470 -0.009 0.000 0.224 189 S C 1.446 176.028 174.600 -0.029 0.000 0.996 189 S CA 0.429 58.639 58.200 0.016 0.000 0.927 189 S CB 0.542 63.805 63.200 0.106 0.000 0.774 189 S HN 0.446 nan 8.310 nan 0.000 0.524 190 G N 0.966 109.727 108.800 -0.065 0.000 2.160 190 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.251 190 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.251 190 G C 0.882 175.716 174.900 -0.111 0.000 1.008 190 G CA 0.339 45.394 45.100 -0.074 0.000 0.724 190 G HN 1.054 nan 8.290 nan 0.000 0.514 191 A N -0.910 121.782 122.820 -0.214 0.000 1.835 191 A HA 0.220 4.535 4.320 -0.009 0.000 0.215 191 A C 2.030 179.497 177.584 -0.195 0.000 1.199 191 A CA 1.821 53.682 52.037 -0.293 0.000 0.615 191 A CB -0.628 17.818 19.000 -0.923 0.000 0.838 191 A HN 1.120 nan 8.150 nan 0.000 0.444 192 C N -1.412 117.761 119.300 -0.211 0.000 2.470 192 C HA 0.655 5.110 4.460 -0.009 0.000 0.350 192 C C 0.982 175.890 174.990 -0.135 0.000 1.341 192 C CA -0.278 58.652 59.018 -0.146 0.000 2.440 192 C CB 0.540 28.195 27.740 -0.142 0.000 2.295 192 C HN 0.779 nan 8.230 nan 0.000 0.645 193 E N 0.438 120.561 120.200 -0.129 0.000 2.349 193 E HA 0.557 4.901 4.350 -0.009 0.000 0.265 193 E C -0.812 175.693 176.600 -0.160 0.000 1.064 193 E CA -0.352 55.977 56.400 -0.118 0.000 0.886 193 E CB 0.329 29.973 29.700 -0.093 0.000 1.036 193 E HN 0.606 nan 8.360 nan 0.000 0.413 194 L N 1.211 122.358 121.223 -0.127 0.000 2.334 194 L HA 0.675 5.009 4.340 -0.009 0.000 0.277 194 L C 0.339 177.134 176.870 -0.124 0.000 1.075 194 L CA -0.639 54.121 54.840 -0.134 0.000 0.804 194 L CB 0.957 42.962 42.059 -0.089 0.000 1.174 194 L HN 0.772 nan 8.230 nan 0.000 0.438 195 I N -1.198 119.283 120.570 -0.148 0.000 2.769 195 I HA 0.453 4.618 4.170 -0.009 0.000 0.298 195 I C -0.745 175.312 176.117 -0.100 0.000 1.128 195 I CA -1.107 60.113 61.300 -0.134 0.000 1.031 195 I CB 2.043 39.875 38.000 -0.281 0.000 1.235 195 I HN 0.408 nan 8.210 nan 0.000 0.423 196 K N 4.698 125.079 120.400 -0.032 0.000 2.383 196 K HA 0.406 4.720 4.320 -0.009 0.000 0.286 196 K C -0.254 176.322 176.600 -0.040 0.000 1.051 196 K CA -0.147 56.113 56.287 -0.045 0.000 0.974 196 K CB 1.624 34.122 32.500 -0.004 0.000 0.968 196 K HN 0.636 nan 8.250 nan 0.000 0.475 197 V N -0.602 119.150 119.914 -0.269 0.000 3.158 197 V HA 0.960 5.075 4.120 -0.009 0.000 0.315 197 V C 0.100 175.833 176.094 -0.602 0.000 1.148 197 V CA -0.869 61.220 62.300 -0.352 0.000 1.042 197 V CB 1.995 33.538 31.823 -0.468 0.000 1.101 197 V HN 0.755 nan 8.190 nan 0.000 0.448 198 G N -0.874 107.649 108.800 -0.462 0.000 2.690 198 G HA2 1.001 4.956 3.960 -0.009 0.000 0.291 198 G HA3 1.001 4.956 3.960 -0.009 0.000 0.291 198 G C -1.019 173.414 174.900 -0.778 0.000 1.403 198 G CA -0.316 44.397 45.100 -0.645 0.000 0.864 198 G HN 1.874 nan 8.290 nan 0.000 0.480 199 A N 0.514 122.655 122.820 -1.132 0.000 2.601 199 A HA 0.949 5.264 4.320 -0.009 0.000 0.291 199 A C -3.280 173.872 177.584 -0.721 0.000 1.075 199 A CA -1.190 50.356 52.037 -0.817 0.000 0.671 199 A CB 2.231 21.147 19.000 -0.140 0.000 1.277 199 A HN 0.585 nan 8.150 nan 0.000 0.417 200 P HA 0.674 nan 4.420 nan 0.000 0.300 200 P C -0.871 176.467 177.300 0.064 0.000 1.326 200 P CA -0.213 62.928 63.100 0.068 0.000 0.844 200 P CB 1.031 32.922 31.700 0.318 0.000 0.992 201 I N -0.007 120.587 120.570 0.041 0.000 3.108 201 I HA 0.588 4.752 4.170 -0.009 0.000 0.312 201 I C -0.534 175.624 176.117 0.069 0.000 1.095 201 I CA -1.687 59.645 61.300 0.054 0.000 1.000 201 I CB 1.878 39.862 38.000 -0.026 0.000 1.229 201 I HN -0.001 nan 8.210 nan 0.000 0.454 202 I N 2.426 123.039 120.570 0.071 0.000 2.301 202 I HA 0.371 4.536 4.170 -0.009 0.000 0.292 202 I C -0.190 175.949 176.117 0.037 0.000 1.046 202 I CA 0.277 61.609 61.300 0.055 0.000 1.282 202 I CB 0.431 38.462 38.000 0.052 0.000 1.409 202 I HN 0.751 nan 8.210 nan 0.000 0.484 203 E N 4.627 124.845 120.200 0.031 0.000 2.199 203 E HA 0.417 4.762 4.350 -0.009 0.000 0.265 203 E C 0.574 177.188 176.600 0.023 0.000 0.882 203 E CA -0.065 56.347 56.400 0.020 0.000 0.759 203 E CB 0.955 30.663 29.700 0.014 0.000 1.148 203 E HN 0.678 nan 8.360 nan 0.000 0.412 204 N N 2.839 121.550 118.700 0.019 0.000 2.714 204 N HA -0.240 4.494 4.740 -0.009 0.000 0.252 204 N C 1.020 176.543 175.510 0.022 0.000 1.014 204 N CA 1.414 54.475 53.050 0.019 0.000 0.735 204 N CB -2.308 36.190 38.487 0.018 0.000 0.924 204 N HN 1.350 nan 8.380 nan 0.000 0.540 205 G N -2.662 106.153 108.800 0.024 0.000 2.184 205 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.264 205 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.264 205 G C -0.256 174.662 174.900 0.030 0.000 0.975 205 G CA 0.808 45.923 45.100 0.025 0.000 0.642 205 G HN 1.219 nan 8.290 nan 0.000 0.536 206 E N -0.481 119.740 120.200 0.035 0.000 2.288 206 E HA 0.404 4.748 4.350 -0.009 0.000 0.268 206 E C -0.038 176.595 176.600 0.055 0.000 0.885 206 E CA -1.068 55.357 56.400 0.042 0.000 0.767 206 E CB 1.413 31.137 29.700 0.040 0.000 1.220 206 E HN 0.335 nan 8.360 nan 0.000 0.427 207 R N 1.822 122.362 120.500 0.066 0.000 2.343 207 R HA 0.238 4.572 4.340 -0.009 0.000 0.326 207 R C -0.916 175.449 176.300 0.107 0.000 1.055 207 R CA -0.041 56.112 56.100 0.090 0.000 0.961 207 R CB 0.000 30.359 30.300 0.099 0.000 0.978 207 R HN 0.165 nan 8.270 nan 0.000 0.443 208 V N 6.005 125.984 119.914 0.110 0.000 2.459 208 V HA 0.246 4.361 4.120 -0.009 0.000 0.295 208 V C -0.053 176.148 176.094 0.178 0.000 1.029 208 V CA -1.104 61.273 62.300 0.128 0.000 0.874 208 V CB 1.552 33.420 31.823 0.076 0.000 0.985 208 V HN 0.748 nan 8.190 nan 0.000 0.438 209 W N 4.899 126.230 121.300 0.053 0.000 2.345 209 W HA 0.511 5.165 4.660 -0.009 0.000 0.308 209 W C -0.506 176.057 176.519 0.074 0.000 1.273 209 W CA -0.489 56.893 57.345 0.062 0.000 1.243 209 W CB 1.122 30.610 29.460 0.046 0.000 1.260 209 W HN 0.495 nan 8.180 nan 0.000 0.509 210 K N 4.476 124.584 120.400 -0.486 0.000 2.244 210 K HA 0.243 4.558 4.320 -0.009 0.000 0.260 210 K C -0.764 175.687 176.600 -0.248 0.000 0.951 210 K CA -0.298 55.854 56.287 -0.226 0.000 0.826 210 K CB 1.492 33.919 32.500 -0.121 0.000 1.108 210 K HN 0.419 nan 8.250 nan 0.000 0.433 211 E N 3.356 123.543 120.200 -0.022 0.000 2.204 211 E HA 0.522 4.866 4.350 -0.009 0.000 0.276 211 E C -0.808 175.894 176.600 0.169 0.000 0.974 211 E CA -0.674 55.718 56.400 -0.014 0.000 0.815 211 E CB 0.970 30.691 29.700 0.034 0.000 1.119 211 E HN 0.475 nan 8.360 nan 0.000 0.393 212 F N -1.545 118.369 119.950 -0.061 0.000 2.877 212 F HA 0.574 5.097 4.527 -0.007 0.000 0.319 212 F C -1.625 174.169 175.800 -0.010 0.000 1.174 212 F CA -1.293 56.686 58.000 -0.034 0.000 0.903 212 F CB 0.633 39.606 39.000 -0.045 0.000 1.357 212 F HN 0.114 nan 8.300 nan 0.000 0.472 213 V N 1.326 121.357 119.914 0.195 0.000 2.459 213 V HA 0.559 4.673 4.120 -0.009 0.000 0.295 213 V C -1.057 175.110 176.094 0.121 0.000 1.029 213 V CA -0.180 62.158 62.300 0.064 0.000 0.874 213 V CB 1.301 33.155 31.823 0.051 0.000 0.985 213 V HN 0.799 nan 8.190 nan 0.000 0.438 217 Y N 0.948 121.218 120.300 -0.049 0.000 2.610 217 Y HA 0.309 4.854 4.550 -0.009 0.000 0.332 217 Y C 1.070 176.906 175.900 -0.107 0.000 1.201 217 Y CA 0.005 58.087 58.100 -0.030 0.000 1.465 217 Y CB 0.530 39.013 38.460 0.038 0.000 1.283 217 Y HN 0.148 nan 8.280 nan 0.000 0.563 218 D N 0.848 121.241 120.400 -0.011 0.000 2.461 218 D HA 0.263 4.898 4.640 -0.009 0.000 0.240 218 D C 0.253 176.247 176.300 -0.510 0.000 1.094 218 D CA -0.289 53.620 54.000 -0.151 0.000 0.868 218 D CB 1.093 41.870 40.800 -0.039 0.000 1.062 218 D HN 0.463 nan 8.370 nan 0.000 0.530 219 S N 2.341 117.698 115.700 -0.571 0.000 2.419 219 S HA -0.134 4.331 4.470 -0.009 0.000 0.233 219 S C 1.177 175.478 174.600 -0.498 0.000 1.016 219 S CA 0.672 58.368 58.200 -0.839 0.000 0.974 219 S CB 0.025 62.995 63.200 -0.383 0.000 0.786 219 S HN 0.563 nan 8.310 nan 0.000 0.492 220 D N 1.830 122.089 120.400 -0.236 0.000 2.144 220 D HA -0.049 4.586 4.640 -0.009 0.000 0.199 220 D C 2.377 178.667 176.300 -0.018 0.000 0.984 220 D CA 1.630 55.581 54.000 -0.081 0.000 0.834 220 D CB -0.446 40.338 40.800 -0.028 0.000 0.955 220 D HN 0.525 nan 8.370 nan 0.000 0.465 221 K N 0.996 121.409 120.400 0.022 0.000 2.113 221 K HA -0.168 4.147 4.320 -0.009 0.000 0.208 221 K C 1.989 178.657 176.600 0.114 0.000 1.047 221 K CA 1.160 57.540 56.287 0.154 0.000 0.928 221 K CB -1.405 31.370 32.500 0.458 0.000 0.716 221 K HN 0.100 nan 8.250 nan 0.000 0.446 222 F N 0.933 120.864 119.950 -0.032 0.000 2.202 222 F HA -0.098 4.424 4.527 -0.007 0.000 0.301 222 F C 2.394 178.116 175.800 -0.129 0.000 1.082 222 F CA 0.473 58.428 58.000 -0.075 0.000 1.313 222 F CB -1.116 37.902 39.000 0.030 0.000 1.024 222 F HN -0.018 nan 8.300 nan 0.000 0.495 223 V N 0.354 120.336 119.914 0.112 0.000 2.358 223 V HA -0.242 3.873 4.120 -0.009 0.000 0.246 223 V C 2.689 178.719 176.094 -0.105 0.000 1.047 223 V CA 2.223 64.553 62.300 0.049 0.000 1.035 223 V CB -1.549 30.310 31.823 0.060 0.000 0.658 223 V HN 0.398 nan 8.190 nan 0.000 0.452 224 E N 0.241 120.353 120.200 -0.147 0.000 2.058 224 E HA -0.253 4.092 4.350 -0.009 0.000 0.194 224 E C 1.997 178.347 176.600 -0.418 0.000 0.997 224 E CA 1.973 58.250 56.400 -0.204 0.000 0.801 224 E CB -0.673 28.947 29.700 -0.133 0.000 0.746 224 E HN 0.644 nan 8.360 nan 0.000 0.450 225 I N 0.687 120.827 120.570 -0.717 0.000 2.163 225 I HA -0.160 4.004 4.170 -0.009 0.000 0.243 225 I C 2.973 178.812 176.117 -0.462 0.000 1.085 225 I CA 1.340 62.160 61.300 -0.799 0.000 1.347 225 I CB -0.587 36.938 38.000 -0.792 0.000 1.044 225 I HN 0.427 nan 8.210 nan 0.000 0.408 226 G N 0.549 108.958 108.800 -0.652 0.000 2.476 226 G HA2 -0.240 3.714 3.960 -0.009 0.000 0.218 226 G HA3 -0.240 3.714 3.960 -0.009 0.000 0.218 226 G C 1.713 176.181 174.900 -0.720 0.000 1.164 226 G CA 1.122 45.419 45.100 -1.338 0.000 0.768 226 G HN 0.242 nan 8.290 nan 0.000 0.560 227 V N 0.655 120.333 119.914 -0.392 0.000 2.231 227 V HA -0.276 3.839 4.120 -0.009 0.000 0.250 227 V C 2.721 178.729 176.094 -0.143 0.000 1.058 227 V CA 2.585 64.778 62.300 -0.179 0.000 1.022 227 V CB -0.598 31.172 31.823 -0.087 0.000 0.640 227 V HN 0.501 nan 8.190 nan 0.000 0.445 228 E N -1.094 119.050 120.200 -0.094 0.000 2.072 228 E HA -0.222 4.122 4.350 -0.009 0.000 0.191 228 E C 2.028 178.501 176.600 -0.212 0.000 0.985 228 E CA 1.454 57.858 56.400 0.008 0.000 0.801 228 E CB -0.210 29.666 29.700 0.294 0.000 0.750 228 E HN 0.615 nan 8.360 nan 0.000 0.452 229 F N 1.967 121.544 119.950 -0.622 0.000 2.216 229 F HA -0.171 4.351 4.527 -0.009 0.000 0.300 229 F C 2.064 177.556 175.800 -0.515 0.000 1.085 229 F CA 1.506 58.888 58.000 -1.029 0.000 1.326 229 F CB 0.040 38.503 39.000 -0.895 0.000 1.027 229 F HN -0.056 nan 8.300 nan 0.000 0.497 230 E N -0.172 119.802 120.200 -0.376 0.000 2.047 230 E HA -0.253 4.091 4.350 -0.009 0.000 0.191 230 E C 2.485 178.913 176.600 -0.287 0.000 0.987 230 E CA 1.552 57.777 56.400 -0.292 0.000 0.799 230 E CB -0.340 29.298 29.700 -0.103 0.000 0.752 230 E HN 0.579 nan 8.360 nan 0.000 0.449 231 Q N 0.436 120.103 119.800 -0.222 0.000 2.217 231 Q HA -0.283 4.051 4.340 -0.009 0.000 0.209 231 Q C 2.106 177.981 176.000 -0.208 0.000 0.988 231 Q CA 2.704 58.410 55.803 -0.162 0.000 0.878 231 Q CB -1.484 27.196 28.738 -0.097 0.000 0.909 231 Q HN 0.404 nan 8.270 nan 0.000 0.424 232 K N -0.612 119.584 120.400 -0.339 0.000 2.504 232 K HA 0.375 4.689 4.320 -0.009 0.000 0.195 232 K C 1.955 178.354 176.600 -0.336 0.000 1.036 232 K CA 1.283 57.366 56.287 -0.340 0.000 0.984 232 K CB -0.857 31.368 32.500 -0.458 0.000 0.788 232 K HN 1.905 nan 8.250 nan 0.000 0.488 233 G N -2.872 105.721 108.800 -0.344 0.000 2.157 233 G HA2 -0.012 3.942 3.960 -0.009 0.000 0.239 233 G HA3 -0.012 3.942 3.960 -0.009 0.000 0.239 233 G C 0.788 175.561 174.900 -0.213 0.000 0.982 233 G CA 0.912 45.875 45.100 -0.229 0.000 0.650 233 G HN 1.441 nan 8.290 nan 0.000 0.527 234 T N -0.183 114.181 114.554 -0.316 0.000 3.268 234 T HA 0.671 5.016 4.350 -0.009 0.000 0.258 234 T C 0.058 174.708 174.700 -0.082 0.000 0.966 234 T CA 0.358 62.349 62.100 -0.181 0.000 0.952 234 T CB 0.351 69.122 68.868 -0.161 0.000 1.132 234 T HN 0.846 nan 8.240 nan 0.000 0.536 235 V N 2.110 121.984 119.914 -0.066 0.000 2.443 235 V HA 0.416 4.530 4.120 -0.009 0.000 0.293 235 V C 0.406 176.518 176.094 0.029 0.000 1.021 235 V CA -0.854 61.472 62.300 0.043 0.000 0.848 235 V CB 1.287 33.167 31.823 0.096 0.000 0.998 235 V HN 0.533 nan 8.190 nan 0.000 0.424 239 K N -0.263 120.128 120.400 -0.015 0.000 2.156 239 K HA 0.651 4.965 4.320 -0.009 0.000 0.254 239 K C -0.808 175.779 176.600 -0.021 0.000 0.950 239 K CA -0.747 55.531 56.287 -0.016 0.000 0.849 239 K CB 2.594 35.088 32.500 -0.010 0.000 1.100 239 K HN 0.316 nan 8.250 nan 0.000 0.434 240 I N 2.389 122.944 120.570 -0.025 0.000 2.390 240 I HA 0.167 4.332 4.170 -0.009 0.000 0.283 240 I C 0.867 176.969 176.117 -0.025 0.000 1.016 240 I CA -0.026 61.256 61.300 -0.031 0.000 1.151 240 I CB 1.085 39.059 38.000 -0.043 0.000 1.293 240 I HN 1.010 nan 8.210 nan 0.000 0.458 241 G N 6.270 115.059 108.800 -0.018 0.000 2.629 241 G HA2 -0.356 3.598 3.960 -0.009 0.000 0.313 241 G HA3 -0.356 3.598 3.960 -0.009 0.000 0.313 241 G C 0.700 175.599 174.900 -0.000 0.000 1.217 241 G CA 0.532 45.628 45.100 -0.006 0.000 0.994 241 G HN 0.599 nan 8.290 nan 0.000 0.549 242 N N 2.195 120.898 118.700 0.004 0.000 2.336 242 N HA 0.393 5.127 4.740 -0.009 0.000 0.189 242 N C 0.893 176.403 175.510 -0.001 0.000 1.113 242 N CA 0.938 53.992 53.050 0.006 0.000 0.858 242 N CB 0.176 38.672 38.487 0.016 0.000 0.970 242 N HN 0.944 nan 8.380 nan 0.000 0.471 243 A N 0.953 123.768 122.820 -0.009 0.000 2.366 243 A HA 0.519 4.833 4.320 -0.009 0.000 0.272 243 A C 0.631 178.206 177.584 -0.015 0.000 1.135 243 A CA -0.560 51.469 52.037 -0.014 0.000 0.804 243 A CB 0.007 18.993 19.000 -0.024 0.000 1.064 243 A HN 0.256 nan 8.150 nan 0.000 0.499 244 K N 1.480 121.872 120.400 -0.013 0.000 2.349 244 K HA 0.485 4.800 4.320 -0.009 0.000 0.289 244 K C -0.438 176.148 176.600 -0.024 0.000 1.064 244 K CA -0.200 56.079 56.287 -0.013 0.000 0.947 244 K CB -0.147 32.349 32.500 -0.007 0.000 1.007 244 K HN 0.851 nan 8.250 nan 0.000 0.478 245 C N 1.890 121.175 119.300 -0.024 0.000 2.562 245 C HA 0.818 5.273 4.460 -0.009 0.000 0.332 245 C C 0.057 175.031 174.990 -0.027 0.000 1.201 245 C CA -0.985 58.014 59.018 -0.033 0.000 1.803 245 C CB 1.368 29.088 27.740 -0.033 0.000 2.328 245 C HN 0.999 nan 8.230 nan 0.000 0.500 246 R N 0.912 121.391 120.500 -0.035 0.000 2.673 246 R HA 0.820 5.154 4.340 -0.009 0.000 0.281 246 R C -1.301 175.003 176.300 0.007 0.000 0.991 246 R CA -0.548 55.544 56.100 -0.013 0.000 0.896 246 R CB 1.848 32.122 30.300 -0.043 0.000 1.201 246 R HN 0.571 nan 8.270 nan 0.000 0.457 250 Q N 2.410 122.103 119.800 -0.178 0.000 2.084 250 Q HA -0.124 4.211 4.340 -0.009 0.000 0.202 250 Q C 1.326 177.269 176.000 -0.096 0.000 0.978 250 Q CA 1.670 57.413 55.803 -0.101 0.000 0.844 250 Q CB 0.234 28.934 28.738 -0.062 0.000 0.898 250 Q HN 0.466 nan 8.270 nan 0.000 0.426 251 R N 0.325 120.697 120.500 -0.213 0.000 2.103 251 R HA -0.171 4.163 4.340 -0.009 0.000 0.242 251 R C 1.833 178.095 176.300 -0.063 0.000 1.142 251 R CA 1.756 57.689 56.100 -0.278 0.000 0.960 251 R CB -0.199 29.800 30.300 -0.502 0.000 0.858 251 R HN 0.335 nan 8.270 nan 0.000 0.439 252 D N 0.531 120.897 120.400 -0.056 0.000 2.084 252 D HA -0.155 4.479 4.640 -0.009 0.000 0.194 252 D C 1.715 177.948 176.300 -0.111 0.000 0.990 252 D CA 0.880 54.918 54.000 0.064 0.000 0.826 252 D CB -0.253 40.689 40.800 0.236 0.000 0.971 252 D HN 0.067 nan 8.370 nan 0.000 0.453 253 I N 0.295 120.598 120.570 -0.444 0.000 2.315 253 I HA -0.177 3.987 4.170 -0.009 0.000 0.248 253 I C 2.000 177.943 176.117 -0.290 0.000 1.117 253 I CA 0.915 61.713 61.300 -0.837 0.000 1.404 253 I CB -0.199 37.327 38.000 -0.790 0.000 1.071 253 I HN -0.159 nan 8.210 nan 0.000 0.419 254 V N 0.803 120.659 119.914 -0.097 0.000 2.295 254 V HA -0.265 3.850 4.120 -0.009 0.000 0.246 254 V C 2.198 178.336 176.094 0.073 0.000 1.049 254 V CA 2.149 64.456 62.300 0.012 0.000 1.024 254 V CB -0.891 31.007 31.823 0.125 0.000 0.648 254 V HN 0.366 nan 8.190 nan 0.000 0.447 255 D N -0.596 119.888 120.400 0.140 0.000 2.144 255 D HA -0.166 4.469 4.640 -0.009 0.000 0.199 255 D C 1.854 178.247 176.300 0.156 0.000 0.984 255 D CA 1.185 55.279 54.000 0.158 0.000 0.834 255 D CB -0.305 40.603 40.800 0.181 0.000 0.955 255 D HN 0.440 nan 8.370 nan 0.000 0.465 256 F N 1.408 121.368 119.950 0.017 0.000 2.102 256 F HA -0.050 4.472 4.527 -0.009 0.000 0.298 256 F C 2.262 178.094 175.800 0.053 0.000 1.105 256 F CA 1.871 59.906 58.000 0.058 0.000 1.239 256 F CB -0.447 38.602 39.000 0.081 0.000 0.991 256 F HN -0.028 nan 8.300 nan 0.000 0.474 257 G N -0.971 107.853 108.800 0.040 0.000 2.418 257 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.217 257 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.217 257 G C 1.635 176.617 174.900 0.136 0.000 1.158 257 G CA 1.328 46.418 45.100 -0.017 0.000 0.771 257 G HN 0.381 nan 8.290 nan 0.000 0.545 258 T N 1.077 115.714 114.554 0.138 0.000 2.635 258 T HA -0.063 4.282 4.350 -0.009 0.000 0.267 258 T C 2.654 177.417 174.700 0.106 0.000 1.040 258 T CA 2.513 64.708 62.100 0.158 0.000 1.156 258 T CB -0.622 68.293 68.868 0.077 0.000 0.863 258 T HN 0.586 nan 8.240 nan 0.000 0.430 259 E N 0.457 120.661 120.200 0.006 0.000 2.058 259 E HA -0.213 4.132 4.350 -0.009 0.000 0.194 259 E C 1.670 178.197 176.600 -0.121 0.000 0.997 259 E CA 1.728 58.089 56.400 -0.065 0.000 0.801 259 E CB -1.591 28.044 29.700 -0.109 0.000 0.746 259 E HN 0.790 nan 8.360 nan 0.000 0.450 260 W N -0.298 120.733 121.300 -0.448 0.000 2.321 260 W HA -0.140 4.514 4.660 -0.010 0.000 0.306 260 W C 1.986 178.307 176.519 -0.330 0.000 1.217 260 W CA 2.224 59.259 57.345 -0.517 0.000 1.257 260 W CB -0.321 28.706 29.460 -0.720 0.000 1.145 260 W HN 0.277 nan 8.180 nan 0.000 0.509 261 F N -0.003 120.023 119.950 0.127 0.000 2.259 261 F HA -0.047 4.475 4.527 -0.009 0.000 0.298 261 F C 2.486 178.230 175.800 -0.094 0.000 1.088 261 F CA 1.668 59.700 58.000 0.053 0.000 1.358 261 F CB -0.902 38.189 39.000 0.152 0.000 1.040 261 F HN -0.235 nan 8.300 nan 0.000 0.505 262 R N 0.628 121.177 120.500 0.082 0.000 2.062 262 R HA -0.038 4.297 4.340 -0.009 0.000 0.231 262 R C 1.683 177.940 176.300 -0.071 0.000 1.136 262 R CA 1.294 57.400 56.100 0.009 0.000 0.948 262 R CB -0.792 29.510 30.300 0.003 0.000 0.845 262 R HN 0.190 nan 8.270 nan 0.000 0.430 263 K N 0.000 120.316 120.400 -0.140 0.000 2.780 263 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 263 K CA 0.000 56.174 56.287 -0.189 0.000 0.838 263 K CB 0.000 32.374 32.500 -0.211 0.000 1.064 263 K HN 0.000 nan 8.250 nan 0.000 0.543