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 2z0j_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRLRVDVIPG EHLAYPDVVL VVDVIRATTT AAAFLEAGAE ALYWTPSLES DATA SEQUENCE ALAFKDEDVV LAGETGGLKP PRFDLGNSPR EALSAQVAGR VVVMSTTNGT DATA SEQUENCE KAAHAAARTA KHVLLASLYN AHAAARLARE LATEEVAILC AGKEGRAGLD DATA SEQUENCE DLYTAGVLAE YLGFLGEVEP EDGARVALAV KRAYPDPLEA LSLSAAALAL DATA SEQUENCE KQVGLEADVP FCAQVAKSAA VPVLRGRVGE ALIFKRA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 R N 2.166 122.678 120.500 0.021 0.000 2.590 2 R HA 0.483 4.823 4.340 -0.001 0.000 0.274 2 R C -0.942 175.374 176.300 0.025 0.000 1.061 2 R CA -0.390 55.723 56.100 0.023 0.000 1.081 2 R CB 0.684 31.001 30.300 0.028 0.000 0.984 2 R HN 0.481 nan 8.270 nan 0.000 0.448 3 L N 3.069 124.305 121.223 0.021 0.000 2.349 3 L HA 0.418 4.757 4.340 -0.001 0.000 0.278 3 L C -0.749 176.138 176.870 0.029 0.000 0.996 3 L CA -0.282 54.570 54.840 0.020 0.000 0.825 3 L CB 1.355 43.416 42.059 0.004 0.000 1.243 3 L HN 0.583 nan 8.230 nan 0.000 0.412 4 R N 4.075 124.602 120.500 0.045 0.000 2.686 4 R HA 0.867 5.207 4.340 -0.001 0.000 0.286 4 R C -2.024 174.316 176.300 0.067 0.000 0.969 4 R CA -0.664 55.472 56.100 0.061 0.000 0.898 4 R CB 2.118 32.471 30.300 0.089 0.000 1.183 4 R HN 0.493 nan 8.270 nan 0.000 0.456 5 V N 3.287 123.238 119.914 0.062 0.000 2.531 5 V HA 0.299 4.418 4.120 -0.001 0.000 0.301 5 V C -1.162 174.983 176.094 0.084 0.000 1.034 5 V CA -0.851 61.487 62.300 0.063 0.000 0.865 5 V CB 1.986 33.831 31.823 0.038 0.000 0.995 5 V HN 0.776 nan 8.190 nan 0.000 0.424 6 D N 2.537 123.004 120.400 0.112 0.000 2.329 6 D HA 0.286 4.926 4.640 -0.001 0.000 0.232 6 D C 0.973 177.326 176.300 0.089 0.000 1.088 6 D CA -0.234 53.840 54.000 0.124 0.000 0.835 6 D CB 2.069 42.996 40.800 0.212 0.000 1.078 6 D HN 0.411 nan 8.370 nan 0.000 0.495 7 V N 1.177 121.133 119.914 0.070 0.000 2.970 7 V HA 0.124 4.244 4.120 -0.001 0.000 0.260 7 V C 0.715 176.842 176.094 0.055 0.000 1.100 7 V CA 0.765 63.099 62.300 0.056 0.000 1.122 7 V CB -0.511 31.341 31.823 0.048 0.000 0.721 7 V HN 0.396 nan 8.190 nan 0.000 0.483 8 I N -0.894 119.715 120.570 0.065 0.000 3.004 8 I HA 0.698 4.867 4.170 -0.001 0.000 0.305 8 I C -2.910 173.256 176.117 0.083 0.000 1.312 8 I CA -2.365 58.971 61.300 0.061 0.000 0.992 8 I CB 2.301 40.329 38.000 0.048 0.000 1.282 8 I HN -0.094 nan 8.210 nan 0.000 0.449 9 P HA 0.574 nan 4.420 nan 0.000 0.274 9 P C -1.206 176.145 177.300 0.084 0.000 1.256 9 P CA -0.422 62.741 63.100 0.106 0.000 0.795 9 P CB 0.690 32.444 31.700 0.089 0.000 1.038 10 G N -0.550 108.304 108.800 0.090 0.000 2.760 10 G HA2 0.201 4.160 3.960 -0.001 0.000 0.296 10 G HA3 0.201 4.160 3.960 -0.001 0.000 0.296 10 G C 0.283 175.185 174.900 0.002 0.000 1.427 10 G CA -0.303 44.822 45.100 0.041 0.000 1.109 10 G HN 0.489 nan 8.290 nan 0.000 0.553 11 E N 0.776 120.913 120.200 -0.105 0.000 2.147 11 E HA -0.257 4.092 4.350 -0.001 0.000 0.199 11 E C 1.086 177.539 176.600 -0.245 0.000 1.005 11 E CA 1.506 57.780 56.400 -0.210 0.000 0.810 11 E CB 0.031 29.512 29.700 -0.365 0.000 0.736 11 E HN 0.627 nan 8.360 nan 0.000 0.460 12 H N -0.468 118.618 119.070 0.027 0.000 2.548 12 H HA 0.153 4.709 4.556 -0.000 0.000 0.265 12 H C 0.341 175.651 175.328 -0.029 0.000 0.969 12 H CA 0.140 56.191 56.048 0.004 0.000 1.155 12 H CB -0.051 29.709 29.762 -0.003 0.000 1.394 12 H HN 0.173 nan 8.280 nan 0.000 0.570 13 L N 1.405 122.653 121.223 0.043 0.000 2.453 13 L HA 0.300 4.640 4.340 -0.001 0.000 0.272 13 L C 0.636 177.361 176.870 -0.242 0.000 1.182 13 L CA -0.343 54.434 54.840 -0.104 0.000 0.858 13 L CB 0.589 42.597 42.059 -0.085 0.000 1.120 13 L HN 0.086 nan 8.230 nan 0.000 0.474 14 A N 3.564 126.135 122.820 -0.416 0.000 2.354 14 A HA 0.788 5.108 4.320 -0.001 0.000 0.321 14 A C -1.564 175.566 177.584 -0.758 0.000 1.125 14 A CA -0.420 51.381 52.037 -0.393 0.000 0.799 14 A CB 1.097 20.013 19.000 -0.140 0.000 1.293 14 A HN 0.542 nan 8.150 nan 0.000 0.452 15 Y N 1.139 121.457 120.300 0.029 0.000 2.326 15 Y HA 0.421 4.971 4.550 -0.001 0.000 0.329 15 Y C -1.707 174.205 175.900 0.020 0.000 0.973 15 Y CA -1.800 56.317 58.100 0.028 0.000 1.162 15 Y CB 2.092 40.572 38.460 0.033 0.000 1.147 15 Y HN 0.568 nan 8.280 nan 0.000 0.456 16 P HA -0.022 nan 4.420 nan 0.000 0.227 16 P C -0.052 177.297 177.300 0.081 0.000 1.161 16 P CA 1.344 64.486 63.100 0.070 0.000 0.788 16 P CB 1.269 32.994 31.700 0.043 0.000 0.822 17 D N -1.278 119.193 120.400 0.119 0.000 3.208 17 D HA 0.121 4.760 4.640 -0.001 0.000 0.138 17 D C -0.596 175.798 176.300 0.156 0.000 1.289 17 D CA -0.084 53.989 54.000 0.122 0.000 1.530 17 D CB 0.276 41.144 40.800 0.113 0.000 1.601 17 D HN -0.346 nan 8.370 nan 0.000 0.238 18 V N 1.525 121.534 119.914 0.158 0.000 2.567 18 V HA 0.542 4.661 4.120 -0.001 0.000 0.289 18 V C -0.124 176.012 176.094 0.071 0.000 1.049 18 V CA -0.531 61.854 62.300 0.142 0.000 0.969 18 V CB 1.594 33.470 31.823 0.089 0.000 0.995 18 V HN 0.230 nan 8.190 nan 0.000 0.471 19 V N 5.946 125.870 119.914 0.018 0.000 2.531 19 V HA 0.445 4.564 4.120 -0.001 0.000 0.301 19 V C -0.377 175.682 176.094 -0.058 0.000 1.034 19 V CA -0.539 61.710 62.300 -0.086 0.000 0.865 19 V CB 1.800 33.457 31.823 -0.277 0.000 0.995 19 V HN 0.629 nan 8.190 nan 0.000 0.424 20 L N 5.302 126.492 121.223 -0.055 0.000 2.255 20 L HA 0.485 4.824 4.340 -0.001 0.000 0.289 20 L C -0.275 176.561 176.870 -0.056 0.000 1.046 20 L CA -0.463 54.351 54.840 -0.043 0.000 0.816 20 L CB 1.556 43.597 42.059 -0.030 0.000 1.197 20 L HN 0.389 nan 8.230 nan 0.000 0.427 21 V N 4.896 124.777 119.914 -0.055 0.000 2.498 21 V HA 0.300 4.419 4.120 -0.001 0.000 0.279 21 V C 0.133 176.223 176.094 -0.007 0.000 1.048 21 V CA -0.447 61.835 62.300 -0.031 0.000 0.967 21 V CB 1.789 33.609 31.823 -0.005 0.000 0.988 21 V HN 0.385 nan 8.190 nan 0.000 0.473 22 V N 4.067 123.993 119.914 0.019 0.000 2.444 22 V HA 0.506 4.625 4.120 -0.001 0.000 0.294 22 V C -0.640 175.490 176.094 0.059 0.000 1.022 22 V CA -0.385 61.936 62.300 0.035 0.000 0.850 22 V CB 1.874 33.711 31.823 0.023 0.000 0.992 22 V HN 0.951 nan 8.190 nan 0.000 0.426 23 D N 3.835 124.281 120.400 0.078 0.000 2.429 23 D HA 0.158 4.798 4.640 -0.001 0.000 0.255 23 D C 0.391 176.732 176.300 0.068 0.000 1.257 23 D CA -0.194 53.849 54.000 0.072 0.000 0.890 23 D CB 1.833 42.686 40.800 0.089 0.000 1.267 23 D HN 0.215 nan 8.370 nan 0.000 0.521 24 V N 2.865 122.813 119.914 0.057 0.000 2.427 24 V HA 0.106 4.226 4.120 -0.001 0.000 0.248 24 V C 0.901 177.022 176.094 0.045 0.000 1.051 24 V CA 1.220 63.557 62.300 0.062 0.000 1.048 24 V CB -0.019 31.846 31.823 0.070 0.000 0.666 24 V HN 0.506 nan 8.190 nan 0.000 0.456 25 I N 0.683 121.268 120.570 0.025 0.000 2.460 25 I HA 0.402 4.572 4.170 -0.001 0.000 0.277 25 I C 0.815 176.928 176.117 -0.005 0.000 1.057 25 I CA -0.004 61.298 61.300 0.004 0.000 1.179 25 I CB 0.722 38.718 38.000 -0.008 0.000 1.329 25 I HN 0.107 nan 8.210 nan 0.000 0.478 26 R N 2.761 123.256 120.500 -0.009 0.000 2.568 26 R HA 0.271 4.611 4.340 -0.001 0.000 0.254 26 R C 2.045 178.361 176.300 0.027 0.000 0.925 26 R CA 0.464 56.560 56.100 -0.007 0.000 1.025 26 R CB 0.494 30.764 30.300 -0.051 0.000 1.428 26 R HN 0.634 nan 8.270 nan 0.000 0.573 27 A N 1.397 124.242 122.820 0.041 0.000 1.903 27 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 27 A C 2.166 179.928 177.584 0.296 0.000 1.191 27 A CA 2.623 54.731 52.037 0.118 0.000 0.638 27 A CB -1.043 17.962 19.000 0.008 0.000 0.823 27 A HN 0.435 nan 8.150 nan 0.000 0.451 28 T N -4.023 110.680 114.554 0.248 0.000 2.985 28 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 28 T C 1.737 176.515 174.700 0.131 0.000 1.076 28 T CA 1.801 64.011 62.100 0.184 0.000 1.135 28 T CB -0.763 68.157 68.868 0.086 0.000 0.890 28 T HN 0.348 nan 8.240 nan 0.000 0.480 29 T N 2.186 116.811 114.554 0.118 0.000 2.737 29 T HA -0.082 4.268 4.350 -0.001 0.000 0.265 29 T C 2.211 176.943 174.700 0.053 0.000 1.038 29 T CA 1.837 64.009 62.100 0.120 0.000 1.144 29 T CB -0.916 68.001 68.868 0.081 0.000 0.866 29 T HN 0.470 nan 8.240 nan 0.000 0.434 30 T N 2.033 116.587 114.554 -0.001 0.000 2.759 30 T HA -0.050 4.300 4.350 -0.001 0.000 0.269 30 T C 2.380 177.119 174.700 0.064 0.000 1.042 30 T CA 1.150 63.191 62.100 -0.098 0.000 1.140 30 T CB -0.552 68.279 68.868 -0.062 0.000 0.864 30 T HN 0.432 nan 8.240 nan 0.000 0.455 31 A N 1.497 124.464 122.820 0.246 0.000 1.883 31 A HA 0.066 4.386 4.320 -0.001 0.000 0.217 31 A C 2.647 180.337 177.584 0.175 0.000 1.186 31 A CA 1.979 54.178 52.037 0.270 0.000 0.624 31 A CB -1.139 17.888 19.000 0.045 0.000 0.822 31 A HN 0.521 nan 8.150 nan 0.000 0.444 32 A N -0.372 122.539 122.820 0.152 0.000 1.930 32 A HA 0.202 4.522 4.320 -0.001 0.000 0.217 32 A C 2.480 180.244 177.584 0.300 0.000 1.175 32 A CA 1.968 54.129 52.037 0.207 0.000 0.627 32 A CB -0.925 18.242 19.000 0.279 0.000 0.815 32 A HN 1.056 nan 8.150 nan 0.000 0.443 33 A N -1.077 121.893 122.820 0.249 0.000 1.902 33 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 33 A C 1.895 179.515 177.584 0.060 0.000 1.181 33 A CA 1.466 53.588 52.037 0.142 0.000 0.623 33 A CB -0.719 18.136 19.000 -0.242 0.000 0.818 33 A HN 0.425 nan 8.150 nan 0.000 0.443 34 F N 0.179 120.181 119.950 0.086 0.000 2.134 34 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 34 F C 2.126 177.969 175.800 0.071 0.000 1.097 34 F CA 1.191 59.231 58.000 0.067 0.000 1.264 34 F CB -0.513 38.531 39.000 0.072 0.000 1.001 34 F HN 0.099 nan 8.300 nan 0.000 0.479 35 L N -0.685 120.698 121.223 0.267 0.000 2.109 35 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 35 L C 2.377 179.326 176.870 0.132 0.000 1.086 35 L CA 1.280 56.218 54.840 0.163 0.000 0.760 35 L CB -0.614 41.511 42.059 0.110 0.000 0.910 35 L HN 0.058 nan 8.230 nan 0.000 0.437 36 E N 1.038 121.327 120.200 0.149 0.000 2.153 36 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 36 E C 1.939 178.610 176.600 0.118 0.000 0.988 36 E CA 1.355 57.831 56.400 0.127 0.000 0.811 36 E CB -0.037 29.780 29.700 0.194 0.000 0.746 36 E HN 0.359 nan 8.360 nan 0.000 0.466 37 A N -0.766 122.136 122.820 0.136 0.000 2.235 37 A HA 0.349 4.669 4.320 -0.001 0.000 0.208 37 A C 1.678 179.328 177.584 0.110 0.000 1.172 37 A CA 0.899 53.008 52.037 0.120 0.000 0.786 37 A CB -0.613 18.469 19.000 0.137 0.000 0.804 37 A HN 0.497 nan 8.150 nan 0.000 0.479 38 G N -2.050 106.813 108.800 0.106 0.000 2.141 38 G HA2 0.127 4.086 3.960 -0.001 0.000 0.231 38 G HA3 0.127 4.086 3.960 -0.001 0.000 0.231 38 G C 0.419 175.365 174.900 0.076 0.000 0.984 38 G CA 0.173 45.320 45.100 0.079 0.000 0.660 38 G HN 1.575 nan 8.290 nan 0.000 0.525 39 A N -0.217 122.664 122.820 0.103 0.000 2.531 39 A HA 0.566 4.886 4.320 -0.001 0.000 0.236 39 A C 1.277 178.890 177.584 0.048 0.000 1.062 39 A CA 1.458 53.535 52.037 0.066 0.000 0.760 39 A CB 0.376 19.421 19.000 0.074 0.000 0.995 39 A HN 0.623 nan 8.150 nan 0.000 0.501 40 E N 0.741 120.953 120.200 0.020 0.000 2.112 40 E HA 0.256 4.606 4.350 -0.001 0.000 0.190 40 E C 0.502 177.129 176.600 0.046 0.000 0.979 40 E CA 1.624 58.040 56.400 0.026 0.000 0.814 40 E CB 0.059 29.764 29.700 0.009 0.000 0.762 40 E HN 0.980 nan 8.360 nan 0.000 0.460 41 A N -0.699 122.145 122.820 0.040 0.000 2.612 41 A HA 0.602 4.922 4.320 -0.001 0.000 0.293 41 A C -1.709 175.938 177.584 0.106 0.000 1.075 41 A CA -0.792 51.309 52.037 0.108 0.000 0.680 41 A CB 0.970 20.087 19.000 0.196 0.000 1.279 41 A HN 0.081 nan 8.150 nan 0.000 0.411 42 L N 1.193 122.541 121.223 0.207 0.000 2.333 42 L HA 0.492 4.832 4.340 -0.001 0.000 0.280 42 L C -1.487 175.676 176.870 0.488 0.000 1.004 42 L CA -0.661 54.329 54.840 0.249 0.000 0.820 42 L CB 1.406 43.561 42.059 0.159 0.000 1.247 42 L HN 0.659 nan 8.230 nan 0.000 0.416 43 Y N 1.610 121.995 120.300 0.141 0.000 2.369 43 Y HA 0.292 4.841 4.550 -0.001 0.000 0.337 43 Y C -0.602 175.476 175.900 0.296 0.000 0.961 43 Y CA -1.103 57.038 58.100 0.068 0.000 1.186 43 Y CB 1.014 39.320 38.460 -0.257 0.000 1.139 43 Y HN 0.444 nan 8.280 nan 0.000 0.494 44 W N 3.422 124.839 121.300 0.195 0.000 2.314 44 W HA 0.466 5.126 4.660 -0.000 0.000 0.310 44 W C 0.272 176.959 176.519 0.281 0.000 1.075 44 W CA -1.217 56.262 57.345 0.223 0.000 1.253 44 W CB 1.310 30.951 29.460 0.301 0.000 1.238 44 W HN 0.430 nan 8.180 nan 0.000 0.440 45 T N 0.847 115.544 114.554 0.238 0.000 2.950 45 T HA 0.533 4.882 4.350 -0.001 0.000 0.288 45 T C -1.964 172.720 174.700 -0.028 0.000 1.035 45 T CA -2.129 60.073 62.100 0.170 0.000 1.028 45 T CB 2.804 71.747 68.868 0.126 0.000 1.109 45 T HN 0.227 nan 8.240 nan 0.000 0.514 46 P HA 0.205 nan 4.420 nan 0.000 0.262 46 P C -0.141 177.082 177.300 -0.129 0.000 1.304 46 P CA -0.173 62.759 63.100 -0.280 0.000 0.859 46 P CB -0.061 31.337 31.700 -0.503 0.000 1.310 47 S N -1.728 113.937 115.700 -0.058 0.000 2.567 47 S HA 0.287 4.757 4.470 -0.001 0.000 0.270 47 S C 0.381 175.011 174.600 0.051 0.000 1.152 47 S CA -0.717 57.473 58.200 -0.017 0.000 0.835 47 S CB 0.746 63.940 63.200 -0.009 0.000 1.115 47 S HN -0.194 nan 8.310 nan 0.000 0.459 48 L N 1.782 123.040 121.223 0.058 0.000 2.046 48 L HA 0.082 4.421 4.340 -0.001 0.000 0.208 48 L C 2.721 179.714 176.870 0.205 0.000 1.077 48 L CA 2.309 57.253 54.840 0.174 0.000 0.747 48 L CB -0.877 41.242 42.059 0.100 0.000 0.896 48 L HN 1.026 nan 8.230 nan 0.000 0.432 49 E N -0.999 119.269 120.200 0.114 0.000 2.077 49 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 49 E C 2.195 178.852 176.600 0.096 0.000 0.989 49 E CA 1.506 57.960 56.400 0.089 0.000 0.800 49 E CB 0.017 29.747 29.700 0.050 0.000 0.746 49 E HN 0.626 nan 8.360 nan 0.000 0.452 50 S N 0.123 115.889 115.700 0.110 0.000 2.406 50 S HA 0.010 4.480 4.470 -0.001 0.000 0.228 50 S C 2.165 176.932 174.600 0.278 0.000 1.020 50 S CA 0.732 59.028 58.200 0.159 0.000 0.965 50 S CB -0.030 63.255 63.200 0.142 0.000 0.798 50 S HN 0.358 nan 8.310 nan 0.000 0.488 51 A N 2.353 125.318 122.820 0.241 0.000 1.877 51 A HA 0.140 4.460 4.320 -0.001 0.000 0.216 51 A C 2.286 179.968 177.584 0.163 0.000 1.186 51 A CA 1.425 53.612 52.037 0.251 0.000 0.620 51 A CB -0.973 18.190 19.000 0.273 0.000 0.822 51 A HN 0.532 nan 8.150 nan 0.000 0.443 52 L N -0.633 120.627 121.223 0.062 0.000 2.191 52 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 52 L C 2.924 179.784 176.870 -0.017 0.000 1.103 52 L CA 0.803 55.608 54.840 -0.058 0.000 0.769 52 L CB -0.461 41.578 42.059 -0.033 0.000 0.908 52 L HN 0.447 nan 8.230 nan 0.000 0.438 53 A N -0.585 122.247 122.820 0.020 0.000 2.070 53 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 53 A C 1.766 179.219 177.584 -0.218 0.000 1.159 53 A CA 1.239 53.212 52.037 -0.106 0.000 0.656 53 A CB -0.617 18.289 19.000 -0.157 0.000 0.800 53 A HN 0.393 nan 8.150 nan 0.000 0.453 54 F N 0.185 120.128 119.950 -0.012 0.000 2.765 54 F HA 0.173 4.700 4.527 -0.001 0.000 0.302 54 F C 0.980 176.742 175.800 -0.062 0.000 1.111 54 F CA 0.024 58.021 58.000 -0.004 0.000 1.359 54 F CB 0.145 39.176 39.000 0.051 0.000 1.097 54 F HN -0.041 nan 8.300 nan 0.000 0.577 55 K N 1.650 122.064 120.400 0.023 0.000 2.524 55 K HA 0.015 4.335 4.320 -0.001 0.000 0.279 55 K C -0.442 176.141 176.600 -0.029 0.000 0.993 55 K CA 0.840 57.104 56.287 -0.038 0.000 1.030 55 K CB 0.321 32.772 32.500 -0.080 0.000 0.891 55 K HN 0.064 nan 8.250 nan 0.000 0.488 56 D N 0.437 120.816 120.400 -0.035 0.000 2.738 56 D HA -0.012 4.628 4.640 -0.001 0.000 0.308 56 D C -1.448 174.831 176.300 -0.036 0.000 1.311 56 D CA -0.577 53.406 54.000 -0.030 0.000 0.799 56 D CB 1.092 41.883 40.800 -0.015 0.000 1.332 56 D HN 0.514 nan 8.370 nan 0.000 0.441 57 E N 0.580 120.762 120.200 -0.030 0.000 2.415 57 E HA 0.088 4.438 4.350 -0.001 0.000 0.263 57 E C -0.424 176.156 176.600 -0.034 0.000 0.995 57 E CA 0.267 56.650 56.400 -0.029 0.000 0.915 57 E CB 0.247 29.935 29.700 -0.021 0.000 0.951 57 E HN 0.358 nan 8.360 nan 0.000 0.449 58 D N 1.338 121.717 120.400 -0.035 0.000 3.046 58 D HA -0.162 4.478 4.640 -0.001 0.000 0.210 58 D C -0.636 175.627 176.300 -0.062 0.000 1.124 58 D CA 0.801 54.777 54.000 -0.040 0.000 0.986 58 D CB -1.248 39.532 40.800 -0.032 0.000 1.118 58 D HN 0.183 nan 8.370 nan 0.000 0.416 59 V N 0.944 120.815 119.914 -0.072 0.000 2.481 59 V HA 0.425 4.545 4.120 -0.001 0.000 0.286 59 V C 0.701 176.732 176.094 -0.105 0.000 1.042 59 V CA -0.695 61.541 62.300 -0.106 0.000 0.928 59 V CB 2.231 33.995 31.823 -0.098 0.000 0.986 59 V HN -0.094 nan 8.190 nan 0.000 0.462 60 V N 5.838 125.672 119.914 -0.134 0.000 2.398 60 V HA 0.397 4.517 4.120 -0.001 0.000 0.286 60 V C -0.211 175.797 176.094 -0.144 0.000 1.026 60 V CA -0.630 61.597 62.300 -0.123 0.000 0.868 60 V CB 1.636 33.381 31.823 -0.130 0.000 0.982 60 V HN 0.514 nan 8.190 nan 0.000 0.443 61 L N 4.651 125.800 121.223 -0.122 0.000 2.272 61 L HA 0.762 5.101 4.340 -0.001 0.000 0.289 61 L C 0.286 177.226 176.870 0.115 0.000 1.032 61 L CA 0.152 54.910 54.840 -0.138 0.000 0.810 61 L CB 1.226 42.999 42.059 -0.475 0.000 1.205 61 L HN 0.814 nan 8.230 nan 0.000 0.422 62 A N 2.644 125.608 122.820 0.240 0.000 2.401 62 A HA 0.985 5.305 4.320 -0.001 0.000 0.310 62 A C -0.031 177.748 177.584 0.325 0.000 1.075 62 A CA 0.140 52.373 52.037 0.326 0.000 0.746 62 A CB 2.134 21.296 19.000 0.271 0.000 1.277 62 A HN 0.858 nan 8.150 nan 0.000 0.425 63 G N 0.258 109.120 108.800 0.104 0.000 2.333 63 G HA2 0.641 4.600 3.960 -0.001 0.000 0.288 63 G HA3 0.641 4.600 3.960 -0.001 0.000 0.288 63 G C -1.546 173.182 174.900 -0.287 0.000 1.286 63 G CA 0.194 45.202 45.100 -0.152 0.000 0.865 63 G HN 1.747 nan 8.290 nan 0.000 0.506 64 E N -1.826 118.168 120.200 -0.343 0.000 2.396 64 E HA 0.644 4.994 4.350 -0.001 0.000 0.280 64 E C -0.826 175.622 176.600 -0.253 0.000 1.065 64 E CA -0.371 55.863 56.400 -0.276 0.000 0.831 64 E CB 1.254 30.853 29.700 -0.169 0.000 1.272 64 E HN 1.236 nan 8.360 nan 0.000 0.443 65 T N -1.474 112.958 114.554 -0.203 0.000 2.921 65 T HA 0.608 4.957 4.350 -0.001 0.000 0.297 65 T C 0.840 175.474 174.700 -0.110 0.000 1.013 65 T CA -0.488 61.523 62.100 -0.148 0.000 0.990 65 T CB 1.269 70.055 68.868 -0.137 0.000 1.023 65 T HN 1.768 nan 8.240 nan 0.000 0.447 66 G N 1.242 109.990 108.800 -0.087 0.000 2.203 66 G HA2 0.106 4.066 3.960 -0.001 0.000 0.263 66 G HA3 0.106 4.066 3.960 -0.001 0.000 0.263 66 G C 1.277 176.135 174.900 -0.070 0.000 1.012 66 G CA 0.829 45.888 45.100 -0.069 0.000 0.749 66 G HN 2.506 nan 8.290 nan 0.000 0.512 67 G N -1.991 106.759 108.800 -0.083 0.000 2.205 67 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.261 67 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.261 67 G C 0.390 175.240 174.900 -0.084 0.000 0.980 67 G CA 0.761 45.813 45.100 -0.080 0.000 0.632 67 G HN 1.412 nan 8.290 nan 0.000 0.533 68 L N 0.268 121.437 121.223 -0.090 0.000 2.322 68 L HA 0.504 4.844 4.340 -0.001 0.000 0.279 68 L C 0.871 177.675 176.870 -0.111 0.000 1.036 68 L CA -1.061 53.729 54.840 -0.083 0.000 0.807 68 L CB 1.553 43.573 42.059 -0.066 0.000 1.226 68 L HN 0.125 nan 8.230 nan 0.000 0.433 69 K N 2.954 123.301 120.400 -0.087 0.000 2.472 69 K HA 0.115 4.435 4.320 -0.001 0.000 0.280 69 K C -2.289 174.244 176.600 -0.111 0.000 1.028 69 K CA -1.033 55.196 56.287 -0.096 0.000 1.045 69 K CB 0.526 33.016 32.500 -0.017 0.000 0.902 69 K HN 0.219 nan 8.250 nan 0.000 0.478 70 P HA 0.080 nan 4.420 nan 0.000 0.271 70 P C -2.256 175.078 177.300 0.057 0.000 1.218 70 P CA -1.332 61.679 63.100 -0.148 0.000 0.780 70 P CB 0.627 32.084 31.700 -0.406 0.000 0.901 71 P HA -0.164 nan 4.420 nan 0.000 0.216 71 P C 0.832 178.211 177.300 0.131 0.000 1.154 71 P CA 1.738 64.889 63.100 0.085 0.000 0.865 71 P CB 0.007 31.740 31.700 0.055 0.000 0.789 72 R N -2.802 117.820 120.500 0.203 0.000 2.310 72 R HA 0.159 4.499 4.340 -0.001 0.000 0.202 72 R C 0.249 176.621 176.300 0.119 0.000 0.933 72 R CA -0.137 56.047 56.100 0.141 0.000 1.054 72 R CB -0.240 30.116 30.300 0.093 0.000 0.985 72 R HN 0.189 nan 8.270 nan 0.000 0.489 73 F N 0.637 120.586 119.950 -0.000 0.000 2.370 73 F HA 0.104 4.630 4.527 -0.000 0.000 0.324 73 F C 1.524 177.326 175.800 0.004 0.000 1.116 73 F CA -0.856 57.145 58.000 0.001 0.000 1.123 73 F CB 0.755 39.755 39.000 -0.001 0.000 1.238 73 F HN -0.153 nan 8.300 nan 0.000 0.536 74 D N 0.841 121.317 120.400 0.126 0.000 2.137 74 D HA 0.053 4.693 4.640 -0.001 0.000 0.202 74 D C 0.367 176.738 176.300 0.118 0.000 0.970 74 D CA 1.373 55.424 54.000 0.085 0.000 0.837 74 D CB 0.327 41.148 40.800 0.035 0.000 0.981 74 D HN 0.180 nan 8.370 nan 0.000 0.475 75 L N -0.688 120.637 121.223 0.171 0.000 2.350 75 L HA 0.514 4.854 4.340 -0.001 0.000 0.260 75 L C 0.913 177.871 176.870 0.147 0.000 1.015 75 L CA -0.964 53.969 54.840 0.155 0.000 0.821 75 L CB 2.400 44.592 42.059 0.221 0.000 1.370 75 L HN -0.094 nan 8.230 nan 0.000 0.416 76 G N -0.539 108.303 108.800 0.070 0.000 2.829 76 G HA2 0.037 3.997 3.960 -0.001 0.000 0.173 76 G HA3 0.037 3.997 3.960 -0.001 0.000 0.173 76 G C 0.029 174.940 174.900 0.019 0.000 1.476 76 G CA -0.040 45.066 45.100 0.010 0.000 1.072 76 G HN 0.585 nan 8.290 nan 0.000 0.577 77 N N -0.810 117.866 118.700 -0.040 0.000 2.282 77 N HA 0.128 4.868 4.740 -0.001 0.000 0.240 77 N C 0.099 175.542 175.510 -0.111 0.000 1.182 77 N CA -0.258 52.764 53.050 -0.048 0.000 0.874 77 N CB 0.355 38.801 38.487 -0.068 0.000 1.126 77 N HN 0.275 nan 8.380 nan 0.000 0.516 78 S N 0.756 116.370 115.700 -0.144 0.000 2.505 78 S HA 0.249 4.719 4.470 -0.001 0.000 0.276 78 S C -1.381 172.981 174.600 -0.396 0.000 1.274 78 S CA -1.222 56.839 58.200 -0.231 0.000 1.053 78 S CB 0.886 63.966 63.200 -0.200 0.000 0.919 78 S HN 0.191 nan 8.310 nan 0.000 0.490 79 P HA -0.017 nan 4.420 nan 0.000 0.222 79 P C 1.000 177.608 177.300 -1.153 0.000 1.153 79 P CA 0.674 63.266 63.100 -0.846 0.000 0.798 79 P CB 0.172 31.341 31.700 -0.884 0.000 0.796 80 R N 0.524 120.421 120.500 -1.005 0.000 2.066 80 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 80 R C 2.356 178.408 176.300 -0.413 0.000 1.131 80 R CA 1.285 56.955 56.100 -0.717 0.000 0.955 80 R CB -0.491 29.586 30.300 -0.371 0.000 0.851 80 R HN 0.312 nan 8.270 nan 0.000 0.432 81 E N 0.548 120.544 120.200 -0.340 0.000 2.150 81 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 81 E C 1.980 178.423 176.600 -0.262 0.000 0.985 81 E CA 0.908 57.177 56.400 -0.218 0.000 0.814 81 E CB -0.021 29.594 29.700 -0.143 0.000 0.752 81 E HN 0.349 nan 8.360 nan 0.000 0.466 82 A N 1.301 123.819 122.820 -0.503 0.000 1.898 82 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 82 A C 2.148 179.465 177.584 -0.444 0.000 1.181 82 A CA 0.843 52.380 52.037 -0.834 0.000 0.620 82 A CB -0.427 17.562 19.000 -1.685 0.000 0.819 82 A HN 0.220 nan 8.150 nan 0.000 0.442 83 L N 0.726 121.734 121.223 -0.359 0.000 2.191 83 L HA -0.081 4.259 4.340 -0.001 0.000 0.212 83 L C 2.340 179.186 176.870 -0.040 0.000 1.103 83 L CA 2.453 57.217 54.840 -0.127 0.000 0.769 83 L CB -0.290 41.733 42.059 -0.060 0.000 0.908 83 L HN 0.456 nan 8.230 nan 0.000 0.438 84 S N -1.379 114.280 115.700 -0.068 0.000 2.556 84 S HA 0.435 4.905 4.470 -0.001 0.000 0.216 84 S C 0.979 175.587 174.600 0.013 0.000 0.970 84 S CA -0.108 58.083 58.200 -0.015 0.000 0.912 84 S CB -0.434 62.750 63.200 -0.026 0.000 0.790 84 S HN 0.374 nan 8.310 nan 0.000 0.504 85 A N 1.712 124.552 122.820 0.034 0.000 2.366 85 A HA 0.493 4.813 4.320 -0.001 0.000 0.249 85 A C 0.248 177.892 177.584 0.099 0.000 1.084 85 A CA -0.432 51.662 52.037 0.094 0.000 0.794 85 A CB 0.209 19.337 19.000 0.214 0.000 1.034 85 A HN 0.340 nan 8.150 nan 0.000 0.491 86 Q N 1.368 121.216 119.800 0.081 0.000 2.553 86 Q HA 0.287 4.627 4.340 -0.001 0.000 0.221 86 Q C 0.565 176.602 176.000 0.062 0.000 1.219 86 Q CA 0.126 55.965 55.803 0.060 0.000 0.955 86 Q CB 0.321 29.082 28.738 0.038 0.000 1.399 86 Q HN 0.867 nan 8.270 nan 0.000 0.551 87 V N -2.105 117.858 119.914 0.081 0.000 3.330 87 V HA 0.488 4.608 4.120 -0.001 0.000 0.309 87 V C 0.749 176.873 176.094 0.049 0.000 1.481 87 V CA -0.346 61.992 62.300 0.063 0.000 1.068 87 V CB 0.241 32.134 31.823 0.118 0.000 0.935 87 V HN 0.372 nan 8.190 nan 0.000 0.453 88 A N 1.361 124.212 122.820 0.051 0.000 2.545 88 A HA 0.468 4.788 4.320 -0.001 0.000 0.253 88 A C 1.753 179.351 177.584 0.023 0.000 1.074 88 A CA 1.068 53.130 52.037 0.042 0.000 0.760 88 A CB -0.900 18.123 19.000 0.038 0.000 1.005 88 A HN 2.110 nan 8.150 nan 0.000 0.506 89 G N 2.409 111.221 108.800 0.021 0.000 2.168 89 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.263 89 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.263 89 G C 0.396 175.291 174.900 -0.008 0.000 0.977 89 G CA 0.918 46.024 45.100 0.009 0.000 0.659 89 G HN 0.968 nan 8.290 nan 0.000 0.533 90 R N -0.976 119.513 120.500 -0.019 0.000 2.758 90 R HA 0.653 4.992 4.340 -0.001 0.000 0.265 90 R C -0.059 176.186 176.300 -0.092 0.000 1.016 90 R CA -0.872 55.195 56.100 -0.054 0.000 1.040 90 R CB 1.735 32.001 30.300 -0.057 0.000 1.152 90 R HN 0.050 nan 8.270 nan 0.000 0.503 91 V N 2.128 121.950 119.914 -0.153 0.000 2.498 91 V HA 0.201 4.321 4.120 -0.001 0.000 0.279 91 V C -0.217 175.720 176.094 -0.262 0.000 1.048 91 V CA -0.443 61.704 62.300 -0.255 0.000 0.967 91 V CB 1.592 33.141 31.823 -0.456 0.000 0.988 91 V HN 0.398 nan 8.190 nan 0.000 0.473 92 V N 5.990 125.747 119.914 -0.262 0.000 2.357 92 V HA 0.382 4.502 4.120 -0.001 0.000 0.284 92 V C -0.097 175.887 176.094 -0.184 0.000 1.018 92 V CA -0.575 61.529 62.300 -0.327 0.000 0.841 92 V CB 1.741 33.175 31.823 -0.650 0.000 0.991 92 V HN 0.600 nan 8.190 nan 0.000 0.437 93 V N 6.736 126.563 119.914 -0.144 0.000 2.407 93 V HA 0.527 4.646 4.120 -0.001 0.000 0.278 93 V C 0.063 176.184 176.094 0.044 0.000 1.037 93 V CA -0.224 62.065 62.300 -0.017 0.000 0.900 93 V CB 1.412 33.210 31.823 -0.042 0.000 0.983 93 V HN 0.827 nan 8.190 nan 0.000 0.459 94 M N 3.650 123.308 119.600 0.097 0.000 2.464 94 M HA 0.530 5.010 4.480 -0.001 0.000 0.308 94 M C -0.570 175.653 176.300 -0.128 0.000 1.127 94 M CA -0.246 55.056 55.300 0.003 0.000 0.913 94 M CB 2.405 34.947 32.600 -0.096 0.000 1.689 94 M HN 0.598 nan 8.290 nan 0.000 0.445 95 S N 1.675 117.330 115.700 -0.076 0.000 2.647 95 S HA 0.786 5.256 4.470 -0.001 0.000 0.300 95 S C -0.748 173.706 174.600 -0.244 0.000 1.129 95 S CA -0.459 57.650 58.200 -0.151 0.000 1.029 95 S CB 1.175 64.379 63.200 0.008 0.000 1.007 95 S HN 0.819 nan 8.310 nan 0.000 0.484 96 T N 1.206 115.571 114.554 -0.316 0.000 2.887 96 T HA 0.478 4.827 4.350 -0.001 0.000 0.292 96 T C 1.154 175.736 174.700 -0.197 0.000 1.087 96 T CA -0.431 61.511 62.100 -0.263 0.000 1.009 96 T CB 0.864 69.563 68.868 -0.283 0.000 1.203 96 T HN 0.368 nan 8.240 nan 0.000 0.518 97 T N 1.349 115.812 114.554 -0.151 0.000 2.708 97 T HA -0.059 4.291 4.350 -0.001 0.000 0.266 97 T C 1.471 176.121 174.700 -0.084 0.000 1.037 97 T CA 1.469 63.505 62.100 -0.107 0.000 1.146 97 T CB -0.301 68.515 68.868 -0.087 0.000 0.865 97 T HN 0.667 nan 8.240 nan 0.000 0.435 98 N N -0.076 118.576 118.700 -0.080 0.000 2.646 98 N HA 0.123 4.863 4.740 -0.001 0.000 0.214 98 N C 2.248 177.740 175.510 -0.029 0.000 1.042 98 N CA 0.809 53.834 53.050 -0.041 0.000 0.925 98 N CB -0.661 37.813 38.487 -0.022 0.000 1.383 98 N HN 0.385 nan 8.380 nan 0.000 0.439 99 G N 1.558 110.325 108.800 -0.054 0.000 2.421 99 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 99 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 99 G C 1.669 176.556 174.900 -0.021 0.000 1.171 99 G CA 2.179 47.281 45.100 0.003 0.000 0.775 99 G HN 0.468 nan 8.290 nan 0.000 0.543 100 T N -0.588 113.748 114.554 -0.364 0.000 2.821 100 T HA -0.000 4.349 4.350 -0.001 0.000 0.267 100 T C 2.178 176.955 174.700 0.130 0.000 1.046 100 T CA 1.553 63.451 62.100 -0.337 0.000 1.139 100 T CB -0.207 68.259 68.868 -0.671 0.000 0.871 100 T HN 0.350 nan 8.240 nan 0.000 0.454 101 K N 1.374 121.799 120.400 0.041 0.000 2.097 101 K HA 0.224 4.544 4.320 -0.001 0.000 0.205 101 K C 2.816 179.515 176.600 0.165 0.000 1.050 101 K CA 1.035 57.377 56.287 0.093 0.000 0.938 101 K CB -0.427 32.079 32.500 0.010 0.000 0.718 101 K HN 0.443 nan 8.250 nan 0.000 0.442 102 A N 1.634 124.537 122.820 0.139 0.000 1.933 102 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 102 A C 2.367 180.056 177.584 0.174 0.000 1.175 102 A CA 1.826 53.945 52.037 0.136 0.000 0.628 102 A CB -0.636 18.427 19.000 0.106 0.000 0.814 102 A HN 0.328 nan 8.150 nan 0.000 0.444 103 A N -1.256 121.732 122.820 0.279 0.000 1.902 103 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 103 A C 2.060 179.765 177.584 0.202 0.000 1.181 103 A CA 1.501 53.715 52.037 0.295 0.000 0.623 103 A CB -0.927 18.401 19.000 0.547 0.000 0.818 103 A HN 0.688 nan 8.150 nan 0.000 0.443 104 H N -0.638 118.553 119.070 0.202 0.000 2.387 104 H HA -0.051 4.504 4.556 -0.000 0.000 0.299 104 H C 2.568 177.959 175.328 0.105 0.000 1.090 104 H CA 1.345 57.477 56.048 0.139 0.000 1.332 104 H CB -0.137 29.693 29.762 0.113 0.000 1.386 104 H HN 0.547 nan 8.280 nan 0.000 0.516 105 A N 1.228 124.175 122.820 0.212 0.000 1.877 105 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 105 A C 2.700 180.390 177.584 0.175 0.000 1.186 105 A CA 1.658 53.795 52.037 0.168 0.000 0.620 105 A CB -0.836 18.255 19.000 0.152 0.000 0.822 105 A HN 0.432 nan 8.150 nan 0.000 0.443 106 A N -0.161 122.722 122.820 0.106 0.000 1.902 106 A HA 0.149 4.468 4.320 -0.001 0.000 0.217 106 A C 2.431 180.056 177.584 0.068 0.000 1.181 106 A CA 2.065 54.103 52.037 0.003 0.000 0.623 106 A CB -0.984 17.891 19.000 -0.208 0.000 0.818 106 A HN 1.153 nan 8.150 nan 0.000 0.443 107 A N -0.609 122.233 122.820 0.038 0.000 2.172 107 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 107 A C 2.102 179.700 177.584 0.023 0.000 1.154 107 A CA 1.378 53.410 52.037 -0.007 0.000 0.701 107 A CB -0.527 18.419 19.000 -0.090 0.000 0.789 107 A HN 0.582 nan 8.150 nan 0.000 0.465 108 R N -0.142 120.403 120.500 0.075 0.000 2.120 108 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 108 R C 1.770 178.110 176.300 0.067 0.000 1.123 108 R CA 2.153 58.298 56.100 0.074 0.000 0.975 108 R CB -0.112 30.246 30.300 0.096 0.000 0.866 108 R HN 0.629 nan 8.270 nan 0.000 0.446 109 T N -4.139 110.477 114.554 0.104 0.000 2.966 109 T HA 0.414 4.764 4.350 -0.001 0.000 0.254 109 T C 0.483 175.237 174.700 0.089 0.000 0.961 109 T CA 0.047 62.202 62.100 0.091 0.000 0.915 109 T CB 0.292 69.221 68.868 0.101 0.000 1.186 109 T HN 0.209 nan 8.240 nan 0.000 0.505 110 A N 1.817 124.706 122.820 0.115 0.000 2.483 110 A HA 0.426 4.745 4.320 -0.001 0.000 0.238 110 A C 1.287 178.859 177.584 -0.019 0.000 1.070 110 A CA -0.227 51.861 52.037 0.085 0.000 0.770 110 A CB 0.357 19.388 19.000 0.052 0.000 1.008 110 A HN 0.403 nan 8.150 nan 0.000 0.497 111 K N -0.015 120.351 120.400 -0.056 0.000 2.116 111 K HA 0.014 4.334 4.320 -0.001 0.000 0.203 111 K C -0.135 176.187 176.600 -0.463 0.000 1.052 111 K CA 0.969 57.103 56.287 -0.255 0.000 0.952 111 K CB -0.023 32.326 32.500 -0.252 0.000 0.729 111 K HN 0.801 nan 8.250 nan 0.000 0.446 112 H N -0.751 118.315 119.070 -0.007 0.000 2.865 112 H HA 0.310 4.866 4.556 -0.001 0.000 0.362 112 H C -1.253 174.061 175.328 -0.023 0.000 1.114 112 H CA -0.720 55.315 56.048 -0.022 0.000 1.208 112 H CB 2.096 31.851 29.762 -0.012 0.000 1.727 112 H HN -0.265 nan 8.280 nan 0.000 0.534 113 V N 4.316 124.284 119.914 0.089 0.000 2.483 113 V HA 0.283 4.403 4.120 -0.001 0.000 0.297 113 V C -0.753 175.428 176.094 0.145 0.000 1.027 113 V CA -0.645 61.701 62.300 0.078 0.000 0.855 113 V CB 1.776 33.637 31.823 0.063 0.000 0.995 113 V HN 0.366 nan 8.190 nan 0.000 0.424 114 L N 5.341 126.615 121.223 0.084 0.000 2.370 114 L HA 0.616 4.955 4.340 -0.001 0.000 0.266 114 L C -0.429 176.405 176.870 -0.059 0.000 1.002 114 L CA -0.353 54.513 54.840 0.042 0.000 0.818 114 L CB 2.010 44.070 42.059 0.002 0.000 1.325 114 L HN 0.436 nan 8.230 nan 0.000 0.418 115 L N 2.677 123.791 121.223 -0.182 0.000 2.265 115 L HA 0.811 5.151 4.340 -0.001 0.000 0.289 115 L C -0.030 176.754 176.870 -0.143 0.000 1.033 115 L CA -0.442 54.224 54.840 -0.289 0.000 0.814 115 L CB 1.268 42.936 42.059 -0.651 0.000 1.203 115 L HN 0.749 nan 8.230 nan 0.000 0.423 116 A N 2.936 125.709 122.820 -0.078 0.000 2.356 116 A HA 0.936 5.256 4.320 -0.001 0.000 0.323 116 A C -0.328 177.258 177.584 0.002 0.000 1.119 116 A CA -0.370 51.644 52.037 -0.038 0.000 0.790 116 A CB 1.862 20.840 19.000 -0.037 0.000 1.273 116 A HN 0.697 nan 8.150 nan 0.000 0.452 117 S N 0.083 115.796 115.700 0.021 0.000 2.672 117 S HA 0.521 4.991 4.470 -0.001 0.000 0.271 117 S C 0.401 175.031 174.600 0.049 0.000 1.171 117 S CA -0.626 57.611 58.200 0.062 0.000 0.817 117 S CB 0.207 63.482 63.200 0.125 0.000 1.150 117 S HN 0.522 nan 8.310 nan 0.000 0.478 118 L N -0.071 121.197 121.223 0.076 0.000 2.093 118 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 118 L C 2.413 179.303 176.870 0.033 0.000 1.085 118 L CA 1.675 56.547 54.840 0.052 0.000 0.755 118 L CB -0.637 41.480 42.059 0.096 0.000 0.904 118 L HN 0.843 nan 8.230 nan 0.000 0.435 119 Y N 2.461 122.719 120.300 -0.070 0.000 2.139 119 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 119 Y C 1.983 177.811 175.900 -0.121 0.000 1.179 119 Y CA 1.943 59.978 58.100 -0.109 0.000 1.161 119 Y CB -0.258 38.179 38.460 -0.039 0.000 0.970 119 Y HN 0.447 nan 8.280 nan 0.000 0.511 120 N N -0.189 118.435 118.700 -0.127 0.000 2.338 120 N HA 0.232 4.972 4.740 -0.001 0.000 0.251 120 N C 0.995 176.399 175.510 -0.176 0.000 1.199 120 N CA 0.504 53.413 53.050 -0.234 0.000 0.879 120 N CB -0.534 37.847 38.487 -0.177 0.000 1.159 120 N HN 0.292 nan 8.380 nan 0.000 0.514 121 A N 0.760 123.471 122.820 -0.181 0.000 1.908 121 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 121 A C 1.837 179.316 177.584 -0.175 0.000 1.181 121 A CA 1.456 53.406 52.037 -0.146 0.000 0.627 121 A CB -1.061 17.876 19.000 -0.105 0.000 0.818 121 A HN 0.618 nan 8.150 nan 0.000 0.445 122 H N -1.150 117.675 119.070 -0.409 0.000 2.333 122 H HA 0.057 4.612 4.556 -0.000 0.000 0.302 122 H C 2.578 177.669 175.328 -0.395 0.000 1.075 122 H CA 0.568 56.195 56.048 -0.701 0.000 1.348 122 H CB 0.002 29.417 29.762 -0.579 0.000 1.393 122 H HN 0.570 nan 8.280 nan 0.000 0.509 123 A N 1.355 124.109 122.820 -0.110 0.000 1.902 123 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 123 A C 2.545 180.085 177.584 -0.073 0.000 1.181 123 A CA 1.418 53.409 52.037 -0.077 0.000 0.623 123 A CB -0.817 18.131 19.000 -0.088 0.000 0.818 123 A HN 0.463 nan 8.150 nan 0.000 0.443 124 A N -0.161 122.606 122.820 -0.089 0.000 1.873 124 A HA 0.188 4.508 4.320 -0.001 0.000 0.215 124 A C 2.519 180.073 177.584 -0.050 0.000 1.186 124 A CA 2.041 54.038 52.037 -0.066 0.000 0.616 124 A CB -1.045 17.915 19.000 -0.067 0.000 0.823 124 A HN 1.053 nan 8.150 nan 0.000 0.442 125 A N -0.206 122.575 122.820 -0.066 0.000 1.902 125 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 125 A C 2.245 179.857 177.584 0.046 0.000 1.181 125 A CA 1.608 53.641 52.037 -0.007 0.000 0.623 125 A CB -0.445 18.557 19.000 0.004 0.000 0.818 125 A HN 0.551 nan 8.150 nan 0.000 0.443 126 R N -1.273 119.253 120.500 0.043 0.000 2.075 126 R HA -0.058 4.281 4.340 -0.001 0.000 0.232 126 R C 2.095 178.408 176.300 0.022 0.000 1.126 126 R CA 1.327 57.475 56.100 0.080 0.000 0.963 126 R CB -0.472 29.883 30.300 0.091 0.000 0.858 126 R HN 0.483 nan 8.270 nan 0.000 0.435 127 L N 0.680 121.897 121.223 -0.009 0.000 2.093 127 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 127 L C 2.192 179.029 176.870 -0.055 0.000 1.085 127 L CA 1.786 56.605 54.840 -0.034 0.000 0.755 127 L CB -0.554 41.481 42.059 -0.040 0.000 0.904 127 L HN 0.122 nan 8.230 nan 0.000 0.435 128 A N -0.362 122.435 122.820 -0.038 0.000 1.877 128 A HA -0.259 4.061 4.320 -0.001 0.000 0.216 128 A C 2.463 180.025 177.584 -0.037 0.000 1.186 128 A CA 1.841 53.853 52.037 -0.042 0.000 0.620 128 A CB -0.606 18.385 19.000 -0.016 0.000 0.822 128 A HN 0.454 nan 8.150 nan 0.000 0.443 129 R N 0.057 120.553 120.500 -0.008 0.000 2.092 129 R HA -0.119 4.221 4.340 -0.001 0.000 0.231 129 R C 2.104 178.393 176.300 -0.018 0.000 1.119 129 R CA 1.876 57.976 56.100 0.000 0.000 0.970 129 R CB -0.447 29.869 30.300 0.026 0.000 0.864 129 R HN 0.725 nan 8.270 nan 0.000 0.440 130 E N -0.081 120.102 120.200 -0.028 0.000 2.077 130 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 130 E C 1.642 178.196 176.600 -0.077 0.000 0.989 130 E CA 1.451 57.827 56.400 -0.040 0.000 0.800 130 E CB -0.068 29.608 29.700 -0.039 0.000 0.746 130 E HN 0.401 nan 8.360 nan 0.000 0.452 131 L N 0.578 121.714 121.223 -0.146 0.000 2.313 131 L HA 0.111 4.451 4.340 -0.001 0.000 0.214 131 L C 1.230 177.996 176.870 -0.174 0.000 1.119 131 L CA 0.034 54.707 54.840 -0.278 0.000 0.809 131 L CB -0.199 41.483 42.059 -0.628 0.000 0.933 131 L HN 0.070 nan 8.230 nan 0.000 0.449 132 A N 0.017 122.791 122.820 -0.076 0.000 2.351 132 A HA 0.360 4.680 4.320 -0.001 0.000 0.257 132 A C 1.076 178.673 177.584 0.023 0.000 1.087 132 A CA 0.452 52.493 52.037 0.007 0.000 0.798 132 A CB 0.362 19.371 19.000 0.015 0.000 1.033 132 A HN 0.339 nan 8.150 nan 0.000 0.488 133 T N -2.367 112.215 114.554 0.048 0.000 3.057 133 T HA 0.150 4.500 4.350 -0.001 0.000 0.254 133 T C 0.952 175.674 174.700 0.035 0.000 0.965 133 T CA 0.699 62.822 62.100 0.039 0.000 0.978 133 T CB -0.132 68.764 68.868 0.047 0.000 1.169 133 T HN 0.783 nan 8.240 nan 0.000 0.489 134 E N 0.514 120.740 120.200 0.043 0.000 2.467 134 E HA 0.340 4.690 4.350 -0.001 0.000 0.213 134 E C 0.442 177.067 176.600 0.040 0.000 0.823 134 E CA -0.325 56.097 56.400 0.037 0.000 1.233 134 E CB 0.798 30.519 29.700 0.035 0.000 1.233 134 E HN 0.514 nan 8.360 nan 0.000 0.585 135 E N 0.636 120.867 120.200 0.053 0.000 2.363 135 E HA 0.364 4.714 4.350 -0.001 0.000 0.281 135 E C -1.926 174.713 176.600 0.065 0.000 0.953 135 E CA -0.759 55.675 56.400 0.057 0.000 0.778 135 E CB 2.674 32.415 29.700 0.068 0.000 1.220 135 E HN 0.012 nan 8.360 nan 0.000 0.431 136 V N 2.364 122.309 119.914 0.053 0.000 2.409 136 V HA 0.741 4.860 4.120 -0.001 0.000 0.291 136 V C -0.182 175.948 176.094 0.060 0.000 1.020 136 V CA -0.389 61.941 62.300 0.050 0.000 0.848 136 V CB 1.135 32.974 31.823 0.027 0.000 0.990 136 V HN 0.738 nan 8.190 nan 0.000 0.430 137 A N 6.024 128.890 122.820 0.077 0.000 2.325 137 A HA 0.917 5.237 4.320 -0.001 0.000 0.333 137 A C -0.753 176.848 177.584 0.028 0.000 1.155 137 A CA -0.577 51.518 52.037 0.097 0.000 0.814 137 A CB 0.855 19.995 19.000 0.232 0.000 1.206 137 A HN 0.769 nan 8.150 nan 0.000 0.482 138 I N 2.181 122.770 120.570 0.031 0.000 2.389 138 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 138 I C -0.914 175.206 176.117 0.005 0.000 0.999 138 I CA -0.606 60.693 61.300 -0.002 0.000 1.129 138 I CB 1.742 39.743 38.000 0.002 0.000 1.288 138 I HN 0.522 nan 8.210 nan 0.000 0.444 139 L N 7.928 129.125 121.223 -0.043 0.000 2.262 139 L HA 0.474 4.814 4.340 -0.001 0.000 0.288 139 L C -0.561 176.315 176.870 0.009 0.000 1.035 139 L CA -0.144 54.682 54.840 -0.024 0.000 0.820 139 L CB 0.667 42.641 42.059 -0.142 0.000 1.204 139 L HN 0.620 nan 8.230 nan 0.000 0.424 140 C N 4.606 123.928 119.300 0.036 0.000 2.415 140 C HA 0.530 4.990 4.460 -0.001 0.000 0.369 140 C C 1.858 176.875 174.990 0.045 0.000 1.279 140 C CA -0.018 59.023 59.018 0.039 0.000 1.886 140 C CB 0.200 27.965 27.740 0.041 0.000 2.468 140 C HN 1.019 nan 8.230 nan 0.000 0.553 141 A N 3.340 126.188 122.820 0.046 0.000 1.968 141 A HA 0.394 4.714 4.320 -0.001 0.000 0.217 141 A C 1.597 179.201 177.584 0.035 0.000 1.169 141 A CA 1.420 53.485 52.037 0.046 0.000 0.638 141 A CB -1.075 17.954 19.000 0.049 0.000 0.812 141 A HN 1.858 nan 8.150 nan 0.000 0.446 142 G N -0.717 108.101 108.800 0.030 0.000 2.578 142 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.284 142 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.284 142 G C 0.019 174.927 174.900 0.012 0.000 1.283 142 G CA 0.514 45.628 45.100 0.022 0.000 0.944 142 G HN 0.981 nan 8.290 nan 0.000 0.558 143 K N 0.452 120.858 120.400 0.008 0.000 2.619 143 K HA 0.439 4.759 4.320 -0.001 0.000 0.251 143 K C -0.086 176.514 176.600 0.001 0.000 0.987 143 K CA 0.077 56.363 56.287 -0.001 0.000 0.844 143 K CB 0.639 33.135 32.500 -0.007 0.000 1.237 143 K HN 0.759 nan 8.250 nan 0.000 0.447 144 E N 2.364 122.563 120.200 -0.002 0.000 2.238 144 E HA -0.279 4.070 4.350 -0.001 0.000 0.219 144 E C 0.482 177.085 176.600 0.005 0.000 1.275 144 E CA 0.987 57.386 56.400 -0.001 0.000 0.714 144 E CB -1.308 28.389 29.700 -0.006 0.000 1.154 144 E HN 1.128 nan 8.360 nan 0.000 0.363 145 G N -0.167 108.640 108.800 0.012 0.000 2.176 145 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.253 145 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.253 145 G C 0.161 175.072 174.900 0.019 0.000 0.979 145 G CA 0.421 45.531 45.100 0.017 0.000 0.641 145 G HN 0.307 nan 8.290 nan 0.000 0.530 146 R N 0.130 120.640 120.500 0.016 0.000 2.599 146 R HA 0.710 5.050 4.340 -0.001 0.000 0.295 146 R C 0.389 176.701 176.300 0.019 0.000 0.963 146 R CA -0.133 55.977 56.100 0.017 0.000 0.883 146 R CB 1.746 32.053 30.300 0.012 0.000 1.171 146 R HN 0.486 nan 8.270 nan 0.000 0.450 147 A N 1.364 124.199 122.820 0.024 0.000 2.407 147 A HA 0.490 4.810 4.320 -0.001 0.000 0.248 147 A C 0.272 177.869 177.584 0.021 0.000 1.082 147 A CA -0.082 51.971 52.037 0.027 0.000 0.785 147 A CB 0.529 19.549 19.000 0.033 0.000 1.020 147 A HN 0.780 nan 8.150 nan 0.000 0.489 148 G N 0.466 109.279 108.800 0.022 0.000 2.343 148 G HA2 0.449 4.409 3.960 -0.001 0.000 0.319 148 G HA3 0.449 4.409 3.960 -0.001 0.000 0.319 148 G C 0.536 175.446 174.900 0.017 0.000 1.126 148 G CA -0.391 44.717 45.100 0.013 0.000 0.889 148 G HN 0.858 nan 8.290 nan 0.000 0.457 149 L N 1.956 123.178 121.223 -0.002 0.000 2.083 149 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 149 L C 2.466 179.334 176.870 -0.003 0.000 1.083 149 L CA 2.625 57.456 54.840 -0.014 0.000 0.752 149 L CB -0.309 41.701 42.059 -0.081 0.000 0.899 149 L HN 0.698 nan 8.230 nan 0.000 0.433 150 D N -1.608 118.782 120.400 -0.017 0.000 2.117 150 D HA -0.225 4.415 4.640 -0.001 0.000 0.198 150 D C 1.522 177.872 176.300 0.083 0.000 0.982 150 D CA 1.508 55.518 54.000 0.016 0.000 0.828 150 D CB -0.707 40.085 40.800 -0.013 0.000 0.967 150 D HN 0.343 nan 8.370 nan 0.000 0.464 151 D N 0.440 120.873 120.400 0.055 0.000 2.144 151 D HA -0.032 4.608 4.640 -0.001 0.000 0.200 151 D C 2.390 178.725 176.300 0.059 0.000 0.978 151 D CA 0.353 54.387 54.000 0.056 0.000 0.833 151 D CB -0.242 40.583 40.800 0.041 0.000 0.961 151 D HN 0.255 nan 8.370 nan 0.000 0.470 152 L N -0.175 121.086 121.223 0.064 0.000 2.093 152 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 152 L C 2.403 179.312 176.870 0.064 0.000 1.085 152 L CA 0.779 55.655 54.840 0.059 0.000 0.755 152 L CB -0.301 41.798 42.059 0.066 0.000 0.904 152 L HN 0.066 nan 8.230 nan 0.000 0.435 153 Y N 0.670 120.973 120.300 0.004 0.000 2.145 153 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 153 Y C 2.592 178.505 175.900 0.021 0.000 1.145 153 Y CA 2.177 60.287 58.100 0.017 0.000 1.148 153 Y CB -0.498 37.944 38.460 -0.030 0.000 0.981 153 Y HN 0.041 nan 8.280 nan 0.000 0.507 154 T N 0.833 115.398 114.554 0.017 0.000 2.684 154 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 154 T C 2.125 176.764 174.700 -0.101 0.000 1.036 154 T CA 1.601 63.675 62.100 -0.043 0.000 1.148 154 T CB -0.855 68.049 68.868 0.061 0.000 0.863 154 T HN 0.502 nan 8.240 nan 0.000 0.436 155 A N 1.313 124.100 122.820 -0.055 0.000 1.978 155 A HA 0.069 4.389 4.320 -0.001 0.000 0.220 155 A C 2.600 180.130 177.584 -0.091 0.000 1.170 155 A CA 1.887 53.893 52.037 -0.051 0.000 0.636 155 A CB -1.301 17.691 19.000 -0.014 0.000 0.810 155 A HN 0.528 nan 8.150 nan 0.000 0.448 156 G N -0.794 107.919 108.800 -0.145 0.000 2.408 156 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.217 156 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.217 156 G C 1.483 176.257 174.900 -0.210 0.000 1.150 156 G CA 1.097 46.097 45.100 -0.167 0.000 0.776 156 G HN 0.308 nan 8.290 nan 0.000 0.542 157 V N 0.851 120.586 119.914 -0.298 0.000 2.343 157 V HA -0.109 4.011 4.120 -0.001 0.000 0.247 157 V C 2.909 178.944 176.094 -0.098 0.000 1.051 157 V CA 1.428 63.605 62.300 -0.205 0.000 1.036 157 V CB -0.343 31.352 31.823 -0.213 0.000 0.654 157 V HN 0.340 nan 8.190 nan 0.000 0.451 158 L N -0.027 121.143 121.223 -0.088 0.000 2.056 158 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 158 L C 2.726 179.564 176.870 -0.054 0.000 1.078 158 L CA 1.525 56.339 54.840 -0.045 0.000 0.749 158 L CB -0.819 41.215 42.059 -0.041 0.000 0.901 158 L HN 0.334 nan 8.230 nan 0.000 0.433 159 A N -0.195 122.576 122.820 -0.081 0.000 1.902 159 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 159 A C 2.288 179.776 177.584 -0.161 0.000 1.181 159 A CA 1.936 53.920 52.037 -0.089 0.000 0.623 159 A CB -0.535 18.422 19.000 -0.072 0.000 0.818 159 A HN 0.494 nan 8.150 nan 0.000 0.443 160 E N -1.741 118.327 120.200 -0.220 0.000 2.077 160 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 160 E C 1.836 177.966 176.600 -0.783 0.000 0.989 160 E CA 1.361 57.508 56.400 -0.421 0.000 0.800 160 E CB -0.308 29.172 29.700 -0.366 0.000 0.746 160 E HN 0.712 nan 8.360 nan 0.000 0.452 161 Y N 0.822 120.731 120.300 -0.651 0.000 2.200 161 Y HA -0.145 4.404 4.550 -0.000 0.000 0.290 161 Y C 2.072 177.766 175.900 -0.342 0.000 1.137 161 Y CA 1.422 59.154 58.100 -0.614 0.000 1.163 161 Y CB 0.020 38.333 38.460 -0.245 0.000 0.988 161 Y HN 0.045 nan 8.280 nan 0.000 0.518 162 L N -1.036 120.151 121.223 -0.059 0.000 2.131 162 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 162 L C 2.567 179.386 176.870 -0.085 0.000 1.092 162 L CA 1.332 56.156 54.840 -0.027 0.000 0.759 162 L CB -0.949 41.100 42.059 -0.016 0.000 0.903 162 L HN 0.347 nan 8.230 nan 0.000 0.435 163 G N -1.034 107.661 108.800 -0.174 0.000 2.534 163 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 163 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 163 G C 1.216 176.110 174.900 -0.011 0.000 1.128 163 G CA 0.017 45.054 45.100 -0.106 0.000 0.784 163 G HN 0.199 nan 8.290 nan 0.000 0.542 164 F N 0.606 120.454 119.950 -0.171 0.000 2.407 164 F HA 0.225 4.751 4.527 -0.001 0.000 0.299 164 F C 2.254 177.938 175.800 -0.194 0.000 1.097 164 F CA -0.043 57.814 58.000 -0.238 0.000 1.422 164 F CB -0.273 38.449 39.000 -0.464 0.000 1.067 164 F HN 0.081 nan 8.300 nan 0.000 0.539 165 L N -1.348 119.891 121.223 0.028 0.000 2.592 165 L HA 0.392 4.731 4.340 -0.001 0.000 0.227 165 L C 0.937 177.812 176.870 0.008 0.000 1.127 165 L CA 0.329 55.174 54.840 0.008 0.000 0.884 165 L CB -0.513 41.559 42.059 0.023 0.000 1.065 165 L HN 0.188 nan 8.230 nan 0.000 0.457 166 G N -0.597 108.209 108.800 0.010 0.000 2.356 166 G HA2 0.009 3.969 3.960 -0.001 0.000 0.300 166 G HA3 0.009 3.969 3.960 -0.001 0.000 0.300 166 G C -1.336 173.567 174.900 0.005 0.000 1.331 166 G CA -0.911 44.193 45.100 0.006 0.000 0.905 166 G HN -0.075 nan 8.290 nan 0.000 0.587 167 E N -0.650 119.553 120.200 0.004 0.000 2.414 167 E HA 0.354 4.704 4.350 -0.001 0.000 0.263 167 E C 0.374 176.975 176.600 0.002 0.000 1.000 167 E CA 0.402 56.804 56.400 0.003 0.000 0.914 167 E CB 1.413 31.115 29.700 0.004 0.000 0.948 167 E HN 0.951 nan 8.360 nan 0.000 0.444 168 V N 0.061 119.974 119.914 -0.001 0.000 2.876 168 V HA 0.517 4.637 4.120 -0.001 0.000 0.312 168 V C -0.862 175.232 176.094 0.000 0.000 1.085 168 V CA -1.056 61.242 62.300 -0.002 0.000 0.945 168 V CB 2.117 33.933 31.823 -0.012 0.000 1.017 168 V HN 0.492 nan 8.190 nan 0.000 0.428 169 E N 4.321 124.523 120.200 0.004 0.000 2.255 169 E HA 0.488 4.838 4.350 -0.001 0.000 0.245 169 E C -2.780 173.824 176.600 0.007 0.000 0.909 169 E CA -1.642 54.761 56.400 0.006 0.000 0.747 169 E CB 1.778 31.483 29.700 0.008 0.000 1.215 169 E HN 0.731 nan 8.360 nan 0.000 0.424 170 P HA 0.091 nan 4.420 nan 0.000 0.278 170 P C -0.535 176.772 177.300 0.010 0.000 1.238 170 P CA -0.474 62.630 63.100 0.006 0.000 0.794 170 P CB 1.396 33.096 31.700 0.000 0.000 0.955 171 E N 1.277 121.487 120.200 0.015 0.000 2.803 171 E HA 0.221 4.571 4.350 -0.001 0.000 0.250 171 E C 0.400 177.010 176.600 0.018 0.000 1.102 171 E CA -0.270 56.140 56.400 0.016 0.000 1.017 171 E CB -0.657 29.055 29.700 0.020 0.000 1.346 171 E HN 0.105 nan 8.360 nan 0.000 0.532 172 D N -0.189 120.223 120.400 0.019 0.000 2.104 172 D HA -0.073 4.567 4.640 -0.001 0.000 0.194 172 D C 1.836 178.150 176.300 0.024 0.000 0.994 172 D CA 2.170 56.182 54.000 0.020 0.000 0.830 172 D CB -0.702 40.110 40.800 0.020 0.000 0.959 172 D HN 0.613 nan 8.370 nan 0.000 0.452 173 G N 0.421 109.238 108.800 0.029 0.000 2.418 173 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 173 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 173 G C 1.683 176.600 174.900 0.027 0.000 1.158 173 G CA 1.173 46.293 45.100 0.034 0.000 0.771 173 G HN 0.399 nan 8.290 nan 0.000 0.545 174 A N 0.834 123.668 122.820 0.023 0.000 1.902 174 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 174 A C 2.447 180.035 177.584 0.005 0.000 1.181 174 A CA 1.611 53.655 52.037 0.011 0.000 0.623 174 A CB -0.371 18.633 19.000 0.007 0.000 0.818 174 A HN 0.369 nan 8.150 nan 0.000 0.443 175 R N -0.734 119.772 120.500 0.010 0.000 2.092 175 R HA -0.058 4.282 4.340 -0.001 0.000 0.231 175 R C 2.000 178.310 176.300 0.016 0.000 1.119 175 R CA 1.305 57.411 56.100 0.009 0.000 0.970 175 R CB -0.534 29.773 30.300 0.011 0.000 0.864 175 R HN 0.395 nan 8.270 nan 0.000 0.440 176 V N 1.126 121.054 119.914 0.023 0.000 2.295 176 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 176 V C 2.475 178.590 176.094 0.036 0.000 1.049 176 V CA 2.028 64.347 62.300 0.033 0.000 1.024 176 V CB -0.707 31.137 31.823 0.036 0.000 0.648 176 V HN 0.404 nan 8.190 nan 0.000 0.447 177 A N -0.335 122.499 122.820 0.024 0.000 1.902 177 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 177 A C 2.210 179.793 177.584 -0.001 0.000 1.181 177 A CA 1.824 53.869 52.037 0.013 0.000 0.623 177 A CB -0.562 18.435 19.000 -0.006 0.000 0.818 177 A HN 0.507 nan 8.150 nan 0.000 0.443 178 L N -0.877 120.341 121.223 -0.009 0.000 2.083 178 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 178 L C 3.053 179.931 176.870 0.014 0.000 1.083 178 L CA 0.973 55.803 54.840 -0.017 0.000 0.752 178 L CB -0.465 41.582 42.059 -0.021 0.000 0.899 178 L HN 0.444 nan 8.230 nan 0.000 0.433 179 A N -0.491 122.346 122.820 0.030 0.000 1.930 179 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 179 A C 2.320 179.954 177.584 0.084 0.000 1.175 179 A CA 1.485 53.548 52.037 0.044 0.000 0.627 179 A CB -0.670 18.354 19.000 0.040 0.000 0.815 179 A HN 0.186 nan 8.150 nan 0.000 0.443 180 V N 0.609 120.593 119.914 0.117 0.000 2.343 180 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 180 V C 2.603 178.890 176.094 0.321 0.000 1.051 180 V CA 2.219 64.659 62.300 0.234 0.000 1.036 180 V CB -0.603 31.347 31.823 0.212 0.000 0.654 180 V HN 0.600 nan 8.190 nan 0.000 0.451 181 K N 0.553 121.042 120.400 0.149 0.000 2.063 181 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 181 K C 2.334 179.048 176.600 0.191 0.000 1.048 181 K CA 1.705 58.051 56.287 0.099 0.000 0.928 181 K CB -0.166 32.254 32.500 -0.134 0.000 0.713 181 K HN 0.355 nan 8.250 nan 0.000 0.442 182 R N -0.207 120.356 120.500 0.104 0.000 2.152 182 R HA -0.049 4.291 4.340 -0.001 0.000 0.232 182 R C 2.191 178.512 176.300 0.035 0.000 1.117 182 R CA 1.111 57.252 56.100 0.070 0.000 0.981 182 R CB -0.201 30.121 30.300 0.035 0.000 0.870 182 R HN 0.222 nan 8.270 nan 0.000 0.451 183 A N -0.314 122.510 122.820 0.007 0.000 2.119 183 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 183 A C -0.039 177.228 177.584 -0.528 0.000 1.152 183 A CA 0.671 52.564 52.037 -0.241 0.000 0.708 183 A CB 0.143 18.967 19.000 -0.293 0.000 0.805 183 A HN 0.231 nan 8.150 nan 0.000 0.460 184 Y N -1.110 119.270 120.300 0.132 0.000 2.646 184 Y HA 0.361 4.911 4.550 -0.001 0.000 0.334 184 Y C -2.043 173.939 175.900 0.137 0.000 1.004 184 Y CA -2.208 55.946 58.100 0.090 0.000 1.301 184 Y CB 1.193 39.649 38.460 -0.007 0.000 1.093 184 Y HN 0.106 nan 8.280 nan 0.000 0.530 185 P HA -0.130 nan 4.420 nan 0.000 0.220 185 P C 0.018 177.403 177.300 0.142 0.000 1.148 185 P CA 1.384 64.569 63.100 0.142 0.000 0.803 185 P CB 0.418 32.163 31.700 0.074 0.000 0.782 186 D N -1.080 119.381 120.400 0.102 0.000 2.381 186 D HA 0.112 4.752 4.640 -0.001 0.000 0.235 186 D C -1.615 174.637 176.300 -0.081 0.000 1.068 186 D CA -2.767 51.257 54.000 0.039 0.000 0.832 186 D CB 1.314 42.128 40.800 0.024 0.000 1.101 186 D HN -0.070 nan 8.370 nan 0.000 0.515 187 P HA -0.157 nan 4.420 nan 0.000 0.218 187 P C 1.622 178.752 177.300 -0.283 0.000 1.148 187 P CA 0.345 63.258 63.100 -0.311 0.000 0.822 187 P CB 0.474 32.192 31.700 0.030 0.000 0.784 188 L N 0.343 121.485 121.223 -0.136 0.000 2.191 188 L HA -0.084 4.256 4.340 -0.001 0.000 0.212 188 L C 2.439 179.228 176.870 -0.135 0.000 1.103 188 L CA 1.754 56.527 54.840 -0.112 0.000 0.769 188 L CB -1.157 40.867 42.059 -0.059 0.000 0.908 188 L HN -0.072 nan 8.230 nan 0.000 0.438 189 E N -0.637 119.484 120.200 -0.132 0.000 2.046 189 E HA -0.192 4.157 4.350 -0.001 0.000 0.190 189 E C 2.138 178.585 176.600 -0.254 0.000 0.982 189 E CA 0.956 57.296 56.400 -0.101 0.000 0.800 189 E CB -0.138 29.582 29.700 0.033 0.000 0.756 189 E HN 0.575 nan 8.360 nan 0.000 0.449 190 A N 0.847 123.377 122.820 -0.483 0.000 1.908 190 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 190 A C 2.090 179.391 177.584 -0.473 0.000 1.181 190 A CA 1.269 52.819 52.037 -0.812 0.000 0.627 190 A CB -0.576 17.755 19.000 -1.115 0.000 0.818 190 A HN 0.281 nan 8.150 nan 0.000 0.445 191 L N -0.362 120.653 121.223 -0.347 0.000 2.109 191 L HA -0.047 4.292 4.340 -0.001 0.000 0.207 191 L C 2.719 179.504 176.870 -0.142 0.000 1.086 191 L CA 2.027 56.751 54.840 -0.193 0.000 0.760 191 L CB -0.530 41.452 42.059 -0.128 0.000 0.910 191 L HN 0.287 nan 8.230 nan 0.000 0.437 192 S N -0.800 114.820 115.700 -0.133 0.000 2.453 192 S HA -0.011 4.458 4.470 -0.001 0.000 0.231 192 S C 1.845 176.396 174.600 -0.081 0.000 1.005 192 S CA 0.705 58.853 58.200 -0.087 0.000 0.949 192 S CB -0.194 62.967 63.200 -0.066 0.000 0.774 192 S HN 0.314 nan 8.310 nan 0.000 0.510 193 L N 1.829 122.985 121.223 -0.112 0.000 2.395 193 L HA 0.077 4.416 4.340 -0.001 0.000 0.218 193 L C 1.311 178.130 176.870 -0.084 0.000 1.130 193 L CA -0.018 54.770 54.840 -0.087 0.000 0.826 193 L CB -0.412 41.587 42.059 -0.100 0.000 0.941 193 L HN 0.262 nan 8.230 nan 0.000 0.451 194 S N -0.235 115.403 115.700 -0.104 0.000 2.585 194 S HA 0.286 4.756 4.470 -0.001 0.000 0.273 194 S C 1.385 175.955 174.600 -0.049 0.000 1.339 194 S CA -0.110 58.044 58.200 -0.078 0.000 1.028 194 S CB 1.822 64.972 63.200 -0.084 0.000 0.906 194 S HN 0.178 nan 8.310 nan 0.000 0.528 195 A N 2.843 125.642 122.820 -0.035 0.000 1.978 195 A HA 0.075 4.395 4.320 -0.001 0.000 0.220 195 A C 2.394 179.961 177.584 -0.028 0.000 1.170 195 A CA 1.920 53.941 52.037 -0.026 0.000 0.636 195 A CB -1.626 17.363 19.000 -0.018 0.000 0.810 195 A HN 1.411 nan 8.150 nan 0.000 0.448 196 A N -0.281 122.522 122.820 -0.029 0.000 1.898 196 A HA 0.190 4.510 4.320 -0.001 0.000 0.216 196 A C 2.489 180.054 177.584 -0.032 0.000 1.181 196 A CA 1.973 53.993 52.037 -0.028 0.000 0.620 196 A CB -0.919 18.066 19.000 -0.024 0.000 0.819 196 A HN 1.030 nan 8.150 nan 0.000 0.442 197 A N -0.194 122.603 122.820 -0.037 0.000 1.898 197 A HA 0.011 4.330 4.320 -0.001 0.000 0.216 197 A C 2.138 179.702 177.584 -0.033 0.000 1.181 197 A CA 1.383 53.398 52.037 -0.037 0.000 0.620 197 A CB -0.585 18.388 19.000 -0.046 0.000 0.819 197 A HN 0.461 nan 8.150 nan 0.000 0.442 198 L N -0.766 120.437 121.223 -0.032 0.000 2.083 198 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 198 L C 3.039 179.893 176.870 -0.026 0.000 1.083 198 L CA 0.989 55.813 54.840 -0.027 0.000 0.752 198 L CB -0.562 41.483 42.059 -0.024 0.000 0.899 198 L HN 0.444 nan 8.230 nan 0.000 0.433 199 A N 0.065 122.868 122.820 -0.027 0.000 1.969 199 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 199 A C 2.250 179.816 177.584 -0.031 0.000 1.169 199 A CA 1.199 53.219 52.037 -0.028 0.000 0.635 199 A CB -0.506 18.477 19.000 -0.029 0.000 0.810 199 A HN 0.359 nan 8.150 nan 0.000 0.445 200 L N -0.942 120.261 121.223 -0.033 0.000 2.109 200 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 200 L C 2.508 179.360 176.870 -0.031 0.000 1.086 200 L CA 1.334 56.153 54.840 -0.035 0.000 0.760 200 L CB -0.419 41.618 42.059 -0.038 0.000 0.910 200 L HN 0.357 nan 8.230 nan 0.000 0.437 201 K N -0.344 120.039 120.400 -0.028 0.000 2.103 201 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 201 K C 2.152 178.739 176.600 -0.023 0.000 1.048 201 K CA 1.050 57.323 56.287 -0.024 0.000 0.930 201 K CB -0.051 32.435 32.500 -0.022 0.000 0.716 201 K HN 0.276 nan 8.250 nan 0.000 0.444 202 Q N 0.028 119.815 119.800 -0.023 0.000 2.234 202 Q HA -0.116 4.223 4.340 -0.001 0.000 0.206 202 Q C 1.791 177.777 176.000 -0.023 0.000 0.980 202 Q CA 1.406 57.196 55.803 -0.021 0.000 0.869 202 Q CB 0.046 28.771 28.738 -0.022 0.000 0.912 202 Q HN 0.343 nan 8.270 nan 0.000 0.436 203 V N -4.822 115.076 119.914 -0.027 0.000 3.176 203 V HA 0.552 4.671 4.120 -0.001 0.000 0.332 203 V C 0.905 176.982 176.094 -0.028 0.000 1.414 203 V CA 0.324 62.607 62.300 -0.028 0.000 1.133 203 V CB 0.100 31.903 31.823 -0.033 0.000 1.088 203 V HN 0.252 nan 8.190 nan 0.000 0.473 204 G N 1.455 110.239 108.800 -0.026 0.000 2.160 204 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.251 204 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.251 204 G C 0.238 175.120 174.900 -0.030 0.000 1.008 204 G CA 0.721 45.806 45.100 -0.025 0.000 0.724 204 G HN 0.642 nan 8.290 nan 0.000 0.514 205 L N 0.588 121.790 121.223 -0.035 0.000 2.910 205 L HA 0.218 4.558 4.340 -0.001 0.000 0.252 205 L C 2.265 179.111 176.870 -0.040 0.000 1.195 205 L CA 0.421 55.236 54.840 -0.042 0.000 1.003 205 L CB 0.129 42.158 42.059 -0.050 0.000 1.328 205 L HN 0.444 nan 8.230 nan 0.000 0.540 206 E N 1.262 121.443 120.200 -0.032 0.000 2.333 206 E HA -0.205 4.145 4.350 -0.001 0.000 0.198 206 E C 1.729 178.316 176.600 -0.022 0.000 1.007 206 E CA 1.253 57.636 56.400 -0.027 0.000 0.845 206 E CB 0.097 29.783 29.700 -0.023 0.000 0.766 206 E HN 0.418 nan 8.360 nan 0.000 0.507 207 A N 1.633 124.439 122.820 -0.023 0.000 2.125 207 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 207 A C 1.579 179.158 177.584 -0.009 0.000 1.156 207 A CA 1.378 53.406 52.037 -0.015 0.000 0.671 207 A CB -0.224 18.765 19.000 -0.019 0.000 0.794 207 A HN 0.100 nan 8.150 nan 0.000 0.459 208 D N -0.392 119.990 120.400 -0.030 0.000 2.312 208 D HA -0.040 4.600 4.640 -0.001 0.000 0.211 208 D C 1.942 178.254 176.300 0.021 0.000 0.964 208 D CA 0.831 54.812 54.000 -0.032 0.000 0.877 208 D CB -0.038 40.713 40.800 -0.082 0.000 0.924 208 D HN 0.265 nan 8.370 nan 0.000 0.515 209 V N 1.609 121.526 119.914 0.006 0.000 2.343 209 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 209 V C -0.634 175.472 176.094 0.019 0.000 1.051 209 V CA 1.555 63.858 62.300 0.005 0.000 1.036 209 V CB -1.405 30.407 31.823 -0.018 0.000 0.654 209 V HN 0.139 nan 8.190 nan 0.000 0.451 210 P HA -0.160 nan 4.420 nan 0.000 0.218 210 P C 1.691 178.999 177.300 0.013 0.000 1.149 210 P CA 1.332 64.438 63.100 0.009 0.000 0.817 210 P CB -0.112 31.593 31.700 0.008 0.000 0.785 211 F N 0.091 119.990 119.950 -0.085 0.000 2.134 211 F HA -0.204 4.323 4.527 -0.001 0.000 0.299 211 F C 1.887 177.604 175.800 -0.138 0.000 1.097 211 F CA 1.401 59.324 58.000 -0.129 0.000 1.264 211 F CB -0.830 38.061 39.000 -0.182 0.000 1.001 211 F HN -0.100 nan 8.300 nan 0.000 0.479 212 C N 0.337 119.732 119.300 0.159 0.000 2.437 212 C HA 0.106 4.565 4.460 -0.001 0.000 0.283 212 C C 2.836 177.843 174.990 0.029 0.000 1.424 212 C CA 0.839 59.911 59.018 0.090 0.000 1.782 212 C CB -2.085 25.697 27.740 0.070 0.000 1.833 212 C HN 0.552 nan 8.230 nan 0.000 0.532 213 A N -0.394 122.421 122.820 -0.007 0.000 2.251 213 A HA 0.072 4.392 4.320 -0.001 0.000 0.209 213 A C 0.876 178.447 177.584 -0.022 0.000 1.187 213 A CA 0.078 52.107 52.037 -0.012 0.000 0.823 213 A CB -0.258 18.721 19.000 -0.035 0.000 0.846 213 A HN 0.728 nan 8.150 nan 0.000 0.486 214 Q N 0.088 119.844 119.800 -0.073 0.000 2.337 214 Q HA 0.329 4.668 4.340 -0.001 0.000 0.270 214 Q C -0.969 175.014 176.000 -0.029 0.000 1.002 214 Q CA 0.066 55.820 55.803 -0.081 0.000 0.888 214 Q CB 1.320 29.960 28.738 -0.163 0.000 1.222 214 Q HN 0.175 nan 8.270 nan 0.000 0.400 215 V N 2.217 122.098 119.914 -0.055 0.000 2.357 215 V HA 0.415 4.535 4.120 -0.001 0.000 0.284 215 V C 0.266 176.211 176.094 -0.248 0.000 1.018 215 V CA 0.088 62.325 62.300 -0.106 0.000 0.841 215 V CB 0.872 32.667 31.823 -0.047 0.000 0.991 215 V HN 0.982 nan 8.190 nan 0.000 0.437 216 A N 4.972 127.580 122.820 -0.354 0.000 2.791 216 A HA -0.170 4.150 4.320 -0.001 0.000 0.292 216 A C 1.461 178.846 177.584 -0.332 0.000 1.487 216 A CA 1.025 52.772 52.037 -0.483 0.000 0.760 216 A CB -1.245 17.152 19.000 -1.005 0.000 1.031 216 A HN 0.688 nan 8.150 nan 0.000 0.503 217 K N -0.167 120.043 120.400 -0.318 0.000 2.356 217 K HA 0.168 4.488 4.320 -0.001 0.000 0.195 217 K C 0.897 177.258 176.600 -0.399 0.000 1.037 217 K CA 1.157 57.278 56.287 -0.276 0.000 1.014 217 K CB 0.217 32.630 32.500 -0.145 0.000 0.815 217 K HN 0.790 nan 8.250 nan 0.000 0.507 218 S N -0.871 114.435 115.700 -0.658 0.000 2.542 218 S HA 0.598 5.067 4.470 -0.001 0.000 0.293 218 S C -0.051 174.334 174.600 -0.358 0.000 1.089 218 S CA -0.430 57.422 58.200 -0.579 0.000 0.961 218 S CB 1.819 64.409 63.200 -1.017 0.000 1.062 218 S HN 0.125 nan 8.310 nan 0.000 0.483 219 A N 2.648 125.340 122.820 -0.212 0.000 2.308 219 A HA 0.644 4.964 4.320 -0.001 0.000 0.217 219 A C 0.917 178.437 177.584 -0.107 0.000 1.216 219 A CA 0.273 52.228 52.037 -0.136 0.000 0.864 219 A CB -0.491 18.460 19.000 -0.081 0.000 0.902 219 A HN 1.171 nan 8.150 nan 0.000 0.499 220 A N 0.538 123.287 122.820 -0.119 0.000 2.395 220 A HA 0.514 4.834 4.320 -0.001 0.000 0.286 220 A C -0.300 177.253 177.584 -0.051 0.000 1.193 220 A CA 0.048 52.051 52.037 -0.056 0.000 0.852 220 A CB -0.168 18.824 19.000 -0.013 0.000 1.118 220 A HN 0.393 nan 8.150 nan 0.000 0.524 221 V N 6.277 126.169 119.914 -0.036 0.000 2.350 221 V HA 0.283 4.403 4.120 -0.001 0.000 0.285 221 V C -2.460 173.622 176.094 -0.019 0.000 1.014 221 V CA -1.687 60.590 62.300 -0.038 0.000 0.831 221 V CB 1.568 33.368 31.823 -0.039 0.000 1.000 221 V HN 0.729 nan 8.190 nan 0.000 0.433 222 P HA 0.162 nan 4.420 nan 0.000 0.271 222 P C -0.697 176.666 177.300 0.105 0.000 1.233 222 P CA 0.282 63.366 63.100 -0.028 0.000 0.764 222 P CB 1.056 32.579 31.700 -0.294 0.000 0.825 223 V N 6.142 126.171 119.914 0.193 0.000 2.540 223 V HA 0.383 4.503 4.120 -0.001 0.000 0.302 223 V C -0.691 175.435 176.094 0.052 0.000 1.035 223 V CA -1.307 61.088 62.300 0.158 0.000 0.873 223 V CB 1.739 33.593 31.823 0.051 0.000 0.992 223 V HN 0.272 nan 8.190 nan 0.000 0.428 224 L N 7.353 128.483 121.223 -0.155 0.000 2.462 224 L HA 0.453 4.793 4.340 -0.001 0.000 0.272 224 L C 0.925 177.608 176.870 -0.312 0.000 1.166 224 L CA 1.090 55.556 54.840 -0.623 0.000 0.880 224 L CB 0.427 42.118 42.059 -0.613 0.000 1.142 224 L HN 0.789 nan 8.230 nan 0.000 0.473 225 R N 3.096 123.401 120.500 -0.325 0.000 2.541 225 R HA 0.443 4.783 4.340 -0.001 0.000 0.332 225 R C 0.052 176.244 176.300 -0.180 0.000 0.951 225 R CA 0.155 56.146 56.100 -0.182 0.000 1.136 225 R CB 1.024 31.260 30.300 -0.106 0.000 1.449 225 R HN 0.867 nan 8.270 nan 0.000 0.531 226 G N 0.262 108.910 108.800 -0.253 0.000 2.441 226 G HA2 0.371 4.330 3.960 -0.001 0.000 0.294 226 G HA3 0.371 4.330 3.960 -0.001 0.000 0.294 226 G C -1.883 172.860 174.900 -0.261 0.000 1.393 226 G CA -0.719 44.256 45.100 -0.208 0.000 0.796 226 G HN -0.001 nan 8.290 nan 0.000 0.494 227 R N -0.997 119.383 120.500 -0.199 0.000 2.584 227 R HA 0.625 4.965 4.340 -0.001 0.000 0.276 227 R C -2.196 174.028 176.300 -0.126 0.000 1.046 227 R CA -0.681 55.308 56.100 -0.186 0.000 0.906 227 R CB 2.402 32.626 30.300 -0.126 0.000 1.215 227 R HN 0.880 nan 8.270 nan 0.000 0.449 228 V N 5.559 125.401 119.914 -0.120 0.000 2.524 228 V HA 0.645 4.765 4.120 -0.001 0.000 0.297 228 V C 0.508 176.696 176.094 0.157 0.000 1.035 228 V CA 0.916 63.223 62.300 0.012 0.000 0.867 228 V CB 0.958 32.799 31.823 0.030 0.000 1.004 228 V HN 1.113 nan 8.190 nan 0.000 0.426 229 G N 6.360 115.244 108.800 0.140 0.000 2.622 229 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.307 229 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.307 229 G C 0.530 175.550 174.900 0.200 0.000 1.226 229 G CA 0.963 46.169 45.100 0.177 0.000 0.997 229 G HN 0.968 nan 8.290 nan 0.000 0.551 230 E N 1.568 121.943 120.200 0.292 0.000 2.489 230 E HA 0.533 4.883 4.350 -0.001 0.000 0.193 230 E C 1.163 177.928 176.600 0.274 0.000 1.057 230 E CA 0.934 57.489 56.400 0.259 0.000 0.866 230 E CB -0.093 29.745 29.700 0.230 0.000 0.916 230 E HN 0.925 nan 8.360 nan 0.000 0.500 231 A N 0.628 123.538 122.820 0.151 0.000 2.276 231 A HA 0.467 4.786 4.320 -0.001 0.000 0.316 231 A C -0.537 176.963 177.584 -0.139 0.000 1.229 231 A CA -0.584 51.406 52.037 -0.079 0.000 0.851 231 A CB 0.386 19.015 19.000 -0.617 0.000 1.165 231 A HN 0.199 nan 8.150 nan 0.000 0.513 232 L N 3.081 124.272 121.223 -0.053 0.000 2.331 232 L HA 0.304 4.643 4.340 -0.001 0.000 0.278 232 L C -0.354 176.322 176.870 -0.324 0.000 1.106 232 L CA 0.033 54.721 54.840 -0.254 0.000 0.824 232 L CB 0.812 42.721 42.059 -0.250 0.000 1.142 232 L HN 0.563 nan 8.230 nan 0.000 0.443 233 I N 3.554 123.827 120.570 -0.496 0.000 2.312 233 I HA 0.263 4.433 4.170 -0.001 0.000 0.290 233 I C -0.567 175.294 176.117 -0.427 0.000 1.008 233 I CA -0.127 60.925 61.300 -0.413 0.000 1.226 233 I CB 0.622 38.382 38.000 -0.400 0.000 1.371 233 I HN 0.325 nan 8.210 nan 0.000 0.468 234 F N 6.277 126.163 119.950 -0.107 0.000 2.443 234 F HA 0.520 5.046 4.527 -0.000 0.000 0.335 234 F C 0.398 176.163 175.800 -0.058 0.000 1.104 234 F CA -0.586 57.334 58.000 -0.134 0.000 1.013 234 F CB 1.315 40.152 39.000 -0.272 0.000 1.136 234 F HN 0.269 nan 8.300 nan 0.000 0.470 235 K N 1.444 121.905 120.400 0.102 0.000 2.350 235 K HA 0.437 4.757 4.320 -0.001 0.000 0.241 235 K C -0.739 175.902 176.600 0.068 0.000 0.994 235 K CA -1.153 55.179 56.287 0.075 0.000 0.839 235 K CB 2.154 34.675 32.500 0.037 0.000 1.244 235 K HN 0.588 nan 8.250 nan 0.000 0.443 236 R N 0.757 121.288 120.500 0.052 0.000 2.347 236 R HA 0.281 4.621 4.340 -0.001 0.000 0.304 236 R C 0.055 176.369 176.300 0.024 0.000 1.072 236 R CA 0.012 56.134 56.100 0.037 0.000 0.980 236 R CB 0.584 30.906 30.300 0.036 0.000 0.986 236 R HN 0.745 nan 8.270 nan 0.000 0.448 237 A N 0.000 122.829 122.820 0.014 0.000 2.254 237 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 237 A CA 0.000 52.040 52.037 0.005 0.000 0.836 237 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 237 A HN 0.000 nan 8.150 nan 0.000 0.486