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 1dvj_1_A DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IESIKDLLIP EDPAANKARK EAELAAATA 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 175.859 176.300 -0.736 0.000 1.140 9 M CA 0.000 54.887 55.300 -0.688 0.000 0.988 9 M CB 0.000 31.955 32.600 -1.075 0.000 1.302 10 D N 3.417 123.577 120.400 -0.400 0.000 2.696 10 D HA 0.544 5.187 4.640 0.005 0.000 0.251 10 D C -1.928 174.326 176.300 -0.078 0.000 1.188 10 D CA -0.185 53.716 54.000 -0.165 0.000 0.876 10 D CB 2.348 43.106 40.800 -0.070 0.000 1.334 10 D HN 0.414 nan 8.370 nan 0.000 0.540 11 V N 4.823 124.765 119.914 0.047 0.000 2.483 11 V HA 0.264 4.387 4.120 0.005 0.000 0.295 11 V C 0.801 176.948 176.094 0.087 0.000 1.035 11 V CA -0.818 61.539 62.300 0.096 0.000 0.896 11 V CB 1.624 33.582 31.823 0.224 0.000 0.986 11 V HN 0.681 nan 8.190 nan 0.000 0.447 12 M N 5.675 125.314 119.600 0.064 0.000 2.290 12 M HA 0.074 4.558 4.480 0.005 0.000 0.356 12 M C 0.957 177.301 176.300 0.074 0.000 1.448 12 M CA 0.827 56.163 55.300 0.059 0.000 0.993 12 M CB -0.370 32.259 32.600 0.049 0.000 1.934 12 M HN 0.809 nan 8.290 nan 0.000 0.461 13 N N 3.323 122.065 118.700 0.069 0.000 2.815 13 N HA -0.241 4.502 4.740 0.005 0.000 0.247 13 N C -0.554 174.996 175.510 0.066 0.000 1.030 13 N CA 1.519 54.611 53.050 0.069 0.000 0.881 13 N CB -0.965 37.573 38.487 0.084 0.000 1.134 13 N HN 0.940 nan 8.380 nan 0.000 0.582 14 R N -2.403 118.148 120.500 0.085 0.000 3.641 14 R HA -0.214 4.130 4.340 0.005 0.000 0.286 14 R C -0.441 175.903 176.300 0.074 0.000 1.153 14 R CA 1.084 57.241 56.100 0.096 0.000 0.775 14 R CB -1.795 28.548 30.300 0.072 0.000 1.215 14 R HN 0.317 nan 8.270 nan 0.000 0.474 15 L N 0.629 121.896 121.223 0.074 0.000 2.406 15 L HA 0.574 4.917 4.340 0.005 0.000 0.272 15 L C -0.685 176.220 176.870 0.059 0.000 0.980 15 L CA -0.652 54.220 54.840 0.053 0.000 0.831 15 L CB 1.714 43.796 42.059 0.039 0.000 1.253 15 L HN 0.108 nan 8.230 nan 0.000 0.406 16 I N 5.437 126.034 120.570 0.044 0.000 2.406 16 I HA 0.324 4.497 4.170 0.005 0.000 0.290 16 I C -0.731 175.401 176.117 0.025 0.000 0.999 16 I CA -0.906 60.415 61.300 0.035 0.000 1.124 16 I CB 1.882 39.893 38.000 0.018 0.000 1.289 16 I HN 0.507 nan 8.210 nan 0.000 0.441 17 L N 7.135 128.377 121.223 0.032 0.000 2.360 17 L HA 0.498 4.841 4.340 0.005 0.000 0.276 17 L C 0.277 177.173 176.870 0.043 0.000 1.121 17 L CA 0.212 55.081 54.840 0.048 0.000 0.845 17 L CB 0.917 43.010 42.059 0.057 0.000 1.143 17 L HN 0.687 nan 8.230 nan 0.000 0.452 18 A N 6.300 129.166 122.820 0.077 0.000 2.391 18 A HA 0.469 4.792 4.320 0.005 0.000 0.316 18 A C -0.059 177.593 177.584 0.113 0.000 1.381 18 A CA -0.528 51.553 52.037 0.073 0.000 0.998 18 A CB -0.194 18.863 19.000 0.096 0.000 1.147 18 A HN 0.761 nan 8.150 nan 0.000 0.545 19 M N 3.226 122.821 119.600 -0.008 0.000 2.664 19 M HA 0.257 4.740 4.480 0.005 0.000 0.332 19 M C -0.726 175.439 176.300 -0.223 0.000 1.354 19 M CA -0.752 54.486 55.300 -0.103 0.000 1.399 19 M CB -0.395 32.175 32.600 -0.050 0.000 1.224 19 M HN 0.511 nan 8.290 nan 0.000 0.479 20 D N 3.558 123.706 120.400 -0.420 0.000 2.424 20 D HA 0.174 4.817 4.640 0.005 0.000 0.220 20 D C 0.181 176.203 176.300 -0.465 0.000 1.150 20 D CA 0.145 53.947 54.000 -0.330 0.000 0.831 20 D CB 0.161 40.922 40.800 -0.065 0.000 0.981 20 D HN 0.482 nan 8.370 nan 0.000 0.500 21 L N 0.202 121.050 121.223 -0.624 0.000 2.473 21 L HA 0.170 4.513 4.340 0.005 0.000 0.268 21 L C 1.530 178.311 176.870 -0.148 0.000 1.215 21 L CA 0.197 54.827 54.840 -0.350 0.000 0.823 21 L CB 0.657 42.563 42.059 -0.254 0.000 1.099 21 L HN -0.196 nan 8.230 nan 0.000 0.483 22 M N 1.724 121.284 119.600 -0.068 0.000 2.484 22 M HA 0.159 4.643 4.480 0.005 0.000 0.307 22 M C -0.707 175.593 176.300 0.001 0.000 1.149 22 M CA -0.117 55.168 55.300 -0.025 0.000 0.972 22 M CB -0.042 32.551 32.600 -0.012 0.000 1.400 22 M HN 0.684 nan 8.290 nan 0.000 0.508 23 N N -1.320 117.386 118.700 0.010 0.000 2.264 23 N HA 0.308 5.051 4.740 0.005 0.000 0.288 23 N C 0.083 175.626 175.510 0.056 0.000 1.094 23 N CA -0.946 52.122 53.050 0.031 0.000 0.817 23 N CB 1.233 39.736 38.487 0.027 0.000 1.604 23 N HN -0.053 nan 8.380 nan 0.000 0.473 24 R N 0.898 121.441 120.500 0.071 0.000 2.096 24 R HA -0.202 4.142 4.340 0.005 0.000 0.240 24 R C 0.219 176.575 176.300 0.093 0.000 1.139 24 R CA 2.174 58.338 56.100 0.106 0.000 0.952 24 R CB -0.361 29.991 30.300 0.086 0.000 0.854 24 R HN 0.711 nan 8.270 nan 0.000 0.436 25 D N 0.422 120.858 120.400 0.060 0.000 2.097 25 D HA -0.155 4.488 4.640 0.005 0.000 0.195 25 D C 1.522 177.855 176.300 0.055 0.000 0.989 25 D CA 1.354 55.382 54.000 0.047 0.000 0.827 25 D CB -0.370 40.450 40.800 0.034 0.000 0.966 25 D HN 0.324 nan 8.370 nan 0.000 0.456 26 D N 0.539 120.972 120.400 0.056 0.000 2.123 26 D HA -0.043 4.601 4.640 0.005 0.000 0.200 26 D C 2.071 178.415 176.300 0.075 0.000 0.976 26 D CA 1.053 55.087 54.000 0.056 0.000 0.831 26 D CB -0.292 40.535 40.800 0.044 0.000 0.974 26 D HN 0.106 nan 8.370 nan 0.000 0.469 27 A N 0.900 123.779 122.820 0.099 0.000 1.883 27 A HA -0.142 4.181 4.320 0.005 0.000 0.217 27 A C 2.392 180.105 177.584 0.216 0.000 1.186 27 A CA 1.043 53.185 52.037 0.176 0.000 0.624 27 A CB -0.843 18.313 19.000 0.259 0.000 0.822 27 A HN 0.198 nan 8.150 nan 0.000 0.444 28 L N -1.297 120.012 121.223 0.143 0.000 2.093 28 L HA -0.132 4.211 4.340 0.005 0.000 0.208 28 L C 2.797 179.726 176.870 0.098 0.000 1.085 28 L CA 1.516 56.385 54.840 0.048 0.000 0.755 28 L CB -0.420 41.630 42.059 -0.016 0.000 0.904 28 L HN 0.459 nan 8.230 nan 0.000 0.435 29 R N 0.034 120.580 120.500 0.077 0.000 2.062 29 R HA -0.137 4.206 4.340 0.005 0.000 0.231 29 R C 2.211 178.547 176.300 0.061 0.000 1.136 29 R CA 1.619 57.760 56.100 0.068 0.000 0.948 29 R CB -0.191 30.142 30.300 0.055 0.000 0.845 29 R HN 0.140 nan 8.270 nan 0.000 0.430 30 V N 0.598 120.551 119.914 0.064 0.000 2.343 30 V HA -0.212 3.911 4.120 0.005 0.000 0.247 30 V C 2.224 178.330 176.094 0.020 0.000 1.051 30 V CA 2.269 64.607 62.300 0.063 0.000 1.036 30 V CB -0.555 31.326 31.823 0.095 0.000 0.654 30 V HN 0.482 nan 8.190 nan 0.000 0.451 31 T N 0.386 114.929 114.554 -0.019 0.000 2.788 31 T HA -0.107 4.246 4.350 0.005 0.000 0.268 31 T C 1.923 176.392 174.700 -0.384 0.000 1.044 31 T CA 1.474 63.451 62.100 -0.204 0.000 1.139 31 T CB -0.597 68.104 68.868 -0.278 0.000 0.867 31 T HN 0.618 nan 8.240 nan 0.000 0.454 32 G N 1.251 109.935 108.800 -0.193 0.000 2.422 32 G HA2 -0.177 3.786 3.960 0.005 0.000 0.218 32 G HA3 -0.177 3.786 3.960 0.005 0.000 0.218 32 G C 1.420 176.304 174.900 -0.026 0.000 1.146 32 G CA 0.546 45.624 45.100 -0.036 0.000 0.769 32 G HN 0.514 nan 8.290 nan 0.000 0.547 33 E N -0.275 119.926 120.200 0.003 0.000 2.204 33 E HA -0.048 4.305 4.350 0.005 0.000 0.194 33 E C 2.462 179.104 176.600 0.069 0.000 0.989 33 E CA 1.191 57.614 56.400 0.040 0.000 0.824 33 E CB 0.060 29.795 29.700 0.059 0.000 0.756 33 E HN 0.507 nan 8.360 nan 0.000 0.477 34 V N -0.763 119.177 119.914 0.043 0.000 3.528 34 V HA 0.132 4.256 4.120 0.005 0.000 0.294 34 V C 1.756 177.888 176.094 0.062 0.000 1.404 34 V CA 0.130 62.523 62.300 0.155 0.000 1.065 34 V CB 0.201 32.108 31.823 0.140 0.000 0.904 34 V HN 0.064 nan 8.190 nan 0.000 0.435 35 R N 2.984 123.419 120.500 -0.108 0.000 2.200 35 R HA -0.157 4.186 4.340 0.005 0.000 0.234 35 R C 1.795 178.018 176.300 -0.128 0.000 1.127 35 R CA 2.013 58.016 56.100 -0.162 0.000 0.989 35 R CB -1.150 28.981 30.300 -0.282 0.000 0.869 35 R HN 0.767 nan 8.270 nan 0.000 0.459 36 E N -0.035 120.030 120.200 -0.225 0.000 2.338 36 E HA -0.205 4.148 4.350 0.005 0.000 0.197 36 E C 0.769 177.147 176.600 -0.371 0.000 1.007 36 E CA 0.891 57.088 56.400 -0.337 0.000 0.849 36 E CB -0.298 29.113 29.700 -0.483 0.000 0.774 36 E HN 0.664 nan 8.360 nan 0.000 0.506 37 Y N 1.282 121.571 120.300 -0.017 0.000 2.478 37 Y HA 0.293 4.846 4.550 0.005 0.000 0.261 37 Y C 1.256 177.152 175.900 -0.005 0.000 1.127 37 Y CA -0.445 57.650 58.100 -0.009 0.000 1.288 37 Y CB 0.412 38.867 38.460 -0.009 0.000 1.084 37 Y HN 0.114 nan 8.280 nan 0.000 0.530 38 I N -3.180 117.450 120.570 0.100 0.000 3.174 38 I HA 0.489 4.663 4.170 0.005 0.000 0.313 38 I C -0.741 175.396 176.117 0.033 0.000 1.155 38 I CA -1.046 60.295 61.300 0.069 0.000 0.977 38 I CB 2.549 40.586 38.000 0.063 0.000 1.248 38 I HN -0.129 nan 8.210 nan 0.000 0.453 39 D N -0.282 120.142 120.400 0.040 0.000 2.556 39 D HA 0.221 4.864 4.640 0.005 0.000 0.237 39 D C -0.425 175.901 176.300 0.044 0.000 1.296 39 D CA -0.101 53.920 54.000 0.035 0.000 0.807 39 D CB 0.677 41.496 40.800 0.032 0.000 1.084 39 D HN 0.578 nan 8.370 nan 0.000 0.510 40 T N -0.011 114.570 114.554 0.046 0.000 3.071 40 T HA 0.517 4.870 4.350 0.005 0.000 0.311 40 T C -0.991 173.728 174.700 0.032 0.000 1.042 40 T CA -0.561 61.566 62.100 0.046 0.000 1.028 40 T CB 2.315 71.221 68.868 0.063 0.000 1.068 40 T HN -0.105 nan 8.240 nan 0.000 0.451 41 V N 3.126 123.055 119.914 0.025 0.000 2.604 41 V HA 0.561 4.685 4.120 0.005 0.000 0.305 41 V C -0.093 175.967 176.094 -0.056 0.000 1.043 41 V CA -0.990 61.316 62.300 0.010 0.000 0.888 41 V CB 2.098 33.966 31.823 0.075 0.000 0.995 41 V HN 0.748 nan 8.190 nan 0.000 0.429 42 K N 4.770 125.122 120.400 -0.080 0.000 2.240 42 K HA 0.651 4.974 4.320 0.005 0.000 0.271 42 K C -1.244 175.263 176.600 -0.155 0.000 1.018 42 K CA -0.435 55.768 56.287 -0.139 0.000 0.874 42 K CB 0.899 33.322 32.500 -0.128 0.000 1.098 42 K HN 0.637 nan 8.250 nan 0.000 0.458 43 I N 3.544 123.986 120.570 -0.213 0.000 2.404 43 I HA 0.381 4.554 4.170 0.005 0.000 0.293 43 I C 0.506 176.536 176.117 -0.145 0.000 0.992 43 I CA -0.665 60.504 61.300 -0.219 0.000 1.149 43 I CB 2.003 39.813 38.000 -0.316 0.000 1.315 43 I HN 0.797 nan 8.210 nan 0.000 0.446 44 G N 3.468 112.232 108.800 -0.060 0.000 3.209 44 G HA2 0.307 4.270 3.960 0.005 0.000 0.236 44 G HA3 0.307 4.270 3.960 0.005 0.000 0.236 44 G C 0.071 175.003 174.900 0.053 0.000 1.329 44 G CA -0.238 44.866 45.100 0.007 0.000 1.015 44 G HN 0.579 nan 8.290 nan 0.000 0.571 45 Y N 0.364 120.696 120.300 0.053 0.000 2.352 45 Y HA -0.030 4.523 4.550 0.005 0.000 0.292 45 Y C -0.034 175.831 175.900 -0.059 0.000 1.136 45 Y CA 0.760 58.809 58.100 -0.085 0.000 1.227 45 Y CB -0.455 37.913 38.460 -0.153 0.000 0.991 45 Y HN 0.306 nan 8.280 nan 0.000 0.545 46 P HA -0.214 nan 4.420 nan 0.000 0.215 46 P C 1.578 178.889 177.300 0.018 0.000 1.153 46 P CA 1.270 64.396 63.100 0.043 0.000 0.853 46 P CB 0.041 31.752 31.700 0.017 0.000 0.788 47 L N -1.078 120.146 121.223 0.000 0.000 2.095 47 L HA -0.033 4.310 4.340 0.005 0.000 0.204 47 L C 2.144 179.024 176.870 0.016 0.000 1.080 47 L CA 1.601 56.432 54.840 -0.016 0.000 0.759 47 L CB -1.075 40.940 42.059 -0.072 0.000 0.914 47 L HN -0.219 nan 8.230 nan 0.000 0.439 48 V N -0.174 119.771 119.914 0.051 0.000 2.427 48 V HA -0.264 3.860 4.120 0.005 0.000 0.248 48 V C 2.471 178.594 176.094 0.048 0.000 1.051 48 V CA 1.863 64.208 62.300 0.075 0.000 1.048 48 V CB -0.453 31.457 31.823 0.145 0.000 0.666 48 V HN 0.412 nan 8.190 nan 0.000 0.456 49 L N -0.672 120.575 121.223 0.040 0.000 2.291 49 L HA -0.060 4.283 4.340 0.005 0.000 0.214 49 L C 2.382 179.245 176.870 -0.012 0.000 1.120 49 L CA 1.051 55.880 54.840 -0.019 0.000 0.799 49 L CB -0.400 41.621 42.059 -0.064 0.000 0.925 49 L HN 0.281 nan 8.230 nan 0.000 0.446 50 S N -0.919 114.783 115.700 0.004 0.000 2.458 50 S HA -0.001 4.472 4.470 0.005 0.000 0.223 50 S C 1.490 176.097 174.600 0.013 0.000 1.019 50 S CA 0.669 58.871 58.200 0.004 0.000 0.937 50 S CB 0.193 63.397 63.200 0.007 0.000 0.788 50 S HN 0.373 nan 8.310 nan 0.000 0.511 51 E N 0.144 120.357 120.200 0.022 0.000 2.572 51 E HA 0.332 4.685 4.350 0.005 0.000 0.220 51 E C 0.724 177.345 176.600 0.035 0.000 0.945 51 E CA 0.225 56.644 56.400 0.033 0.000 1.070 51 E CB 1.086 30.816 29.700 0.050 0.000 1.090 51 E HN 0.384 nan 8.360 nan 0.000 0.506 52 G N 1.860 110.678 108.800 0.030 0.000 2.690 52 G HA2 -0.219 3.744 3.960 0.005 0.000 0.686 52 G HA3 -0.219 3.744 3.960 0.005 0.000 0.686 52 G C 0.625 175.556 174.900 0.053 0.000 1.277 52 G CA -0.186 44.934 45.100 0.033 0.000 0.799 52 G HN -0.062 nan 8.290 nan 0.000 0.613 53 M N 0.319 119.955 119.600 0.061 0.000 2.358 53 M HA -0.050 4.433 4.480 0.005 0.000 0.264 53 M C 1.863 178.209 176.300 0.077 0.000 1.064 53 M CA 1.733 57.087 55.300 0.089 0.000 1.093 53 M CB -0.941 31.716 32.600 0.095 0.000 1.401 53 M HN 0.617 nan 8.290 nan 0.000 0.440 54 D N 0.340 120.779 120.400 0.064 0.000 2.309 54 D HA -0.117 4.526 4.640 0.005 0.000 0.212 54 D C 1.736 178.088 176.300 0.086 0.000 0.968 54 D CA 0.610 54.649 54.000 0.065 0.000 0.882 54 D CB -0.270 40.561 40.800 0.052 0.000 0.918 54 D HN 0.287 nan 8.370 nan 0.000 0.503 55 I N 0.475 121.099 120.570 0.090 0.000 2.454 55 I HA -0.166 4.007 4.170 0.005 0.000 0.254 55 I C 1.897 178.101 176.117 0.145 0.000 1.156 55 I CA 0.769 62.150 61.300 0.134 0.000 1.433 55 I CB -0.003 38.050 38.000 0.089 0.000 1.082 55 I HN -0.042 nan 8.210 nan 0.000 0.432 56 I N 0.065 120.675 120.570 0.067 0.000 2.202 56 I HA -0.246 3.927 4.170 0.005 0.000 0.242 56 I C 2.551 178.745 176.117 0.128 0.000 1.091 56 I CA 1.233 62.562 61.300 0.049 0.000 1.368 56 I CB -0.621 37.389 38.000 0.017 0.000 1.058 56 I HN 0.228 nan 8.210 nan 0.000 0.410 57 A N 0.226 123.110 122.820 0.106 0.000 1.972 57 A HA -0.267 4.057 4.320 0.005 0.000 0.219 57 A C 2.275 179.923 177.584 0.106 0.000 1.169 57 A CA 1.951 54.044 52.037 0.094 0.000 0.635 57 A CB -0.605 18.435 19.000 0.067 0.000 0.810 57 A HN 0.520 nan 8.150 nan 0.000 0.446 58 E N -1.277 119.006 120.200 0.139 0.000 2.072 58 E HA -0.166 4.187 4.350 0.005 0.000 0.191 58 E C 1.599 178.274 176.600 0.124 0.000 0.985 58 E CA 1.110 57.575 56.400 0.109 0.000 0.801 58 E CB -0.246 29.527 29.700 0.122 0.000 0.750 58 E HN 0.532 nan 8.360 nan 0.000 0.452 59 F N 0.997 120.967 119.950 0.033 0.000 2.171 59 F HA -0.081 4.448 4.527 0.003 0.000 0.300 59 F C 2.606 178.455 175.800 0.080 0.000 1.090 59 F CA 1.455 59.520 58.000 0.109 0.000 1.293 59 F CB -0.311 38.799 39.000 0.183 0.000 1.013 59 F HN -0.008 nan 8.300 nan 0.000 0.486 60 R N 0.419 121.058 120.500 0.231 0.000 2.115 60 R HA -0.105 4.238 4.340 0.005 0.000 0.230 60 R C 2.070 178.402 176.300 0.052 0.000 1.111 60 R CA 1.227 57.409 56.100 0.136 0.000 0.976 60 R CB -0.053 30.311 30.300 0.106 0.000 0.870 60 R HN 0.152 nan 8.270 nan 0.000 0.445 61 K N -0.628 119.776 120.400 0.007 0.000 2.076 61 K HA -0.098 4.225 4.320 0.005 0.000 0.204 61 K C 2.163 178.678 176.600 -0.141 0.000 1.051 61 K CA 1.055 57.312 56.287 -0.050 0.000 0.949 61 K CB -0.016 32.453 32.500 -0.051 0.000 0.726 61 K HN -0.035 nan 8.250 nan 0.000 0.443 62 R N 0.242 120.572 120.500 -0.283 0.000 2.073 62 R HA 0.011 4.354 4.340 0.005 0.000 0.229 62 R C -0.108 175.799 176.300 -0.655 0.000 1.120 62 R CA 1.286 57.021 56.100 -0.609 0.000 0.967 62 R CB 0.104 29.742 30.300 -1.102 0.000 0.862 62 R HN -0.056 nan 8.270 nan 0.000 0.436 63 F N -1.799 118.117 119.950 -0.057 0.000 2.551 63 F HA 0.433 4.962 4.527 0.004 0.000 0.316 63 F C 0.888 176.690 175.800 0.004 0.000 1.089 63 F CA -1.218 56.761 58.000 -0.035 0.000 0.915 63 F CB 2.074 41.049 39.000 -0.042 0.000 1.186 63 F HN -0.052 nan 8.300 nan 0.000 0.456 64 G N 1.740 110.657 108.800 0.196 0.000 3.213 64 G HA2 0.376 4.339 3.960 0.005 0.000 0.263 64 G HA3 0.376 4.339 3.960 0.005 0.000 0.263 64 G C -0.956 174.013 174.900 0.116 0.000 0.829 64 G CA -0.014 45.156 45.100 0.117 0.000 1.983 64 G HN 0.604 nan 8.290 nan 0.000 0.616 65 C N 0.682 120.072 119.300 0.150 0.000 2.563 65 C HA 0.590 5.053 4.460 0.005 0.000 0.314 65 C C 0.647 175.701 174.990 0.107 0.000 1.199 65 C CA -1.222 57.866 59.018 0.116 0.000 1.564 65 C CB 1.777 29.591 27.740 0.123 0.000 2.173 65 C HN 0.790 nan 8.230 nan 0.000 0.485 66 R N 2.234 122.777 120.500 0.072 0.000 2.643 66 R HA 0.406 4.749 4.340 0.005 0.000 0.270 66 R C -0.920 175.412 176.300 0.054 0.000 1.061 66 R CA 0.152 56.286 56.100 0.057 0.000 1.107 66 R CB 0.303 30.630 30.300 0.045 0.000 0.999 66 R HN 0.615 nan 8.270 nan 0.000 0.460 67 I N 6.264 126.855 120.570 0.035 0.000 2.418 67 I HA 0.293 4.466 4.170 0.005 0.000 0.287 67 I C -0.100 175.980 176.117 -0.062 0.000 1.008 67 I CA -0.705 60.588 61.300 -0.012 0.000 1.104 67 I CB 1.584 39.578 38.000 -0.010 0.000 1.264 67 I HN 0.625 nan 8.210 nan 0.000 0.438 68 I N 5.216 125.709 120.570 -0.129 0.000 2.339 68 I HA 0.402 4.576 4.170 0.005 0.000 0.290 68 I C 0.574 176.502 176.117 -0.315 0.000 0.994 68 I CA -0.597 60.578 61.300 -0.209 0.000 1.191 68 I CB 1.793 39.609 38.000 -0.307 0.000 1.343 68 I HN 0.615 nan 8.210 nan 0.000 0.458 69 A N 4.671 127.229 122.820 -0.436 0.000 2.310 69 A HA 0.186 4.509 4.320 0.005 0.000 0.300 69 A C -0.091 177.050 177.584 -0.738 0.000 1.269 69 A CA -0.324 51.216 52.037 -0.828 0.000 0.909 69 A CB -0.005 18.161 19.000 -1.390 0.000 1.144 69 A HN 0.675 nan 8.150 nan 0.000 0.540 70 D N 3.086 123.205 120.400 -0.470 0.000 2.558 70 D HA 0.203 4.847 4.640 0.005 0.000 0.221 70 D C 0.055 176.309 176.300 -0.076 0.000 1.143 70 D CA -0.035 53.820 54.000 -0.242 0.000 1.010 70 D CB -0.576 40.127 40.800 -0.160 0.000 1.068 70 D HN 0.557 nan 8.370 nan 0.000 0.511 71 F N 1.386 121.096 119.950 -0.400 0.000 2.695 71 F HA 0.076 4.606 4.527 0.005 0.000 0.303 71 F C 1.083 176.827 175.800 -0.093 0.000 1.091 71 F CA -0.831 56.855 58.000 -0.523 0.000 1.300 71 F CB 0.391 39.108 39.000 -0.472 0.000 1.071 71 F HN -0.023 nan 8.300 nan 0.000 0.578 72 K N 1.221 121.662 120.400 0.068 0.000 3.311 72 K HA -0.187 4.137 4.320 0.005 0.000 0.270 72 K C -0.387 176.323 176.600 0.184 0.000 0.927 72 K CA 0.077 56.391 56.287 0.045 0.000 0.706 72 K CB -2.219 30.375 32.500 0.157 0.000 1.418 72 K HN 0.070 nan 8.250 nan 0.000 0.459 73 V N 0.278 120.264 119.914 0.119 0.000 2.557 73 V HA 0.116 4.239 4.120 0.005 0.000 0.301 73 V C 1.250 177.388 176.094 0.073 0.000 1.026 73 V CA 1.095 63.463 62.300 0.113 0.000 1.137 73 V CB 0.963 32.826 31.823 0.067 0.000 0.917 73 V HN 0.531 nan 8.190 nan 0.000 0.484 74 A N 3.794 126.640 122.820 0.043 0.000 3.165 74 A HA 0.407 4.730 4.320 0.005 0.000 0.212 74 A C -0.200 177.341 177.584 -0.072 0.000 0.935 74 A CA -0.424 51.562 52.037 -0.086 0.000 1.100 74 A CB 0.035 18.979 19.000 -0.094 0.000 1.260 74 A HN 0.721 nan 8.150 nan 0.000 0.532 75 D N 0.032 120.407 120.400 -0.042 0.000 2.650 75 D HA 0.538 5.182 4.640 0.005 0.000 0.255 75 D C 0.475 176.757 176.300 -0.030 0.000 1.135 75 D CA -0.351 53.634 54.000 -0.025 0.000 1.099 75 D CB 1.564 42.360 40.800 -0.008 0.000 1.273 75 D HN 0.467 nan 8.370 nan 0.000 0.628 76 I N -1.872 118.688 120.570 -0.016 0.000 3.004 76 I HA 0.217 4.390 4.170 0.005 0.000 0.287 76 I C -1.805 174.307 176.117 -0.009 0.000 1.144 76 I CA -1.354 59.938 61.300 -0.012 0.000 1.353 76 I CB 0.316 38.312 38.000 -0.007 0.000 1.417 76 I HN 0.112 nan 8.210 nan 0.000 0.602 77 P HA -0.196 nan 4.420 nan 0.000 0.216 77 P C 1.083 178.386 177.300 0.005 0.000 1.157 77 P CA 1.826 64.926 63.100 0.001 0.000 0.880 77 P CB 0.088 31.790 31.700 0.003 0.000 0.791 78 E N -1.471 118.731 120.200 0.004 0.000 2.110 78 E HA -0.114 4.240 4.350 0.005 0.000 0.193 78 E C 1.947 178.550 176.600 0.005 0.000 0.988 78 E CA 1.538 57.941 56.400 0.006 0.000 0.804 78 E CB -1.107 28.595 29.700 0.004 0.000 0.745 78 E HN 0.236 nan 8.360 nan 0.000 0.458 79 T N 0.655 115.210 114.554 0.002 0.000 2.896 79 T HA -0.041 4.312 4.350 0.005 0.000 0.263 79 T C 1.460 176.163 174.700 0.005 0.000 1.050 79 T CA 0.888 62.989 62.100 0.001 0.000 1.140 79 T CB -0.195 68.671 68.868 -0.004 0.000 0.877 79 T HN 0.066 nan 8.240 nan 0.000 0.457 80 N N 1.330 120.033 118.700 0.005 0.000 2.149 80 N HA -0.097 4.647 4.740 0.005 0.000 0.188 80 N C 1.791 177.306 175.510 0.009 0.000 1.019 80 N CA 0.978 54.033 53.050 0.008 0.000 0.857 80 N CB -0.280 38.209 38.487 0.004 0.000 0.997 80 N HN 0.570 nan 8.380 nan 0.000 0.426 81 E N 0.930 121.139 120.200 0.015 0.000 2.077 81 E HA -0.167 4.187 4.350 0.005 0.000 0.193 81 E C 1.404 178.017 176.600 0.020 0.000 0.989 81 E CA 1.105 57.520 56.400 0.025 0.000 0.800 81 E CB 0.115 29.831 29.700 0.027 0.000 0.746 81 E HN 0.305 nan 8.360 nan 0.000 0.452 82 K N 0.192 120.601 120.400 0.014 0.000 2.057 82 K HA -0.103 4.220 4.320 0.005 0.000 0.206 82 K C 2.238 178.843 176.600 0.007 0.000 1.050 82 K CA 1.336 57.631 56.287 0.013 0.000 0.935 82 K CB -0.111 32.395 32.500 0.009 0.000 0.715 82 K HN 0.217 nan 8.250 nan 0.000 0.439 83 I N 0.826 121.400 120.570 0.006 0.000 2.179 83 I HA -0.365 3.808 4.170 0.005 0.000 0.242 83 I C 2.407 178.498 176.117 -0.044 0.000 1.088 83 I CA 1.035 62.345 61.300 0.017 0.000 1.357 83 I CB -0.364 37.665 38.000 0.049 0.000 1.051 83 I HN 0.265 nan 8.210 nan 0.000 0.409 84 C N 0.108 119.346 119.300 -0.104 0.000 2.429 84 C HA -0.152 4.311 4.460 0.005 0.000 0.277 84 C C 2.952 177.767 174.990 -0.291 0.000 1.262 84 C CA 0.781 59.601 59.018 -0.329 0.000 1.733 84 C CB -1.182 26.450 27.740 -0.180 0.000 2.010 84 C HN 0.443 nan 8.230 nan 0.000 0.483 85 R N 1.038 121.519 120.500 -0.031 0.000 2.073 85 R HA -0.132 4.211 4.340 0.005 0.000 0.234 85 R C 2.262 178.589 176.300 0.045 0.000 1.134 85 R CA 1.799 57.942 56.100 0.072 0.000 0.952 85 R CB -0.417 29.925 30.300 0.071 0.000 0.850 85 R HN 0.492 nan 8.270 nan 0.000 0.433 86 A N -0.372 122.456 122.820 0.013 0.000 1.933 86 A HA -0.132 4.191 4.320 0.005 0.000 0.218 86 A C 2.144 179.746 177.584 0.031 0.000 1.175 86 A CA 2.003 54.061 52.037 0.034 0.000 0.628 86 A CB -0.776 18.247 19.000 0.039 0.000 0.814 86 A HN 0.446 nan 8.150 nan 0.000 0.444 87 T N -0.452 114.075 114.554 -0.045 0.000 2.777 87 T HA -0.067 4.286 4.350 0.005 0.000 0.266 87 T C 1.477 176.137 174.700 -0.067 0.000 1.040 87 T CA 1.517 63.564 62.100 -0.088 0.000 1.141 87 T CB -0.387 68.325 68.868 -0.259 0.000 0.868 87 T HN 0.402 nan 8.240 nan 0.000 0.444 88 F N 1.623 121.581 119.950 0.013 0.000 2.206 88 F HA 0.149 4.679 4.527 0.006 0.000 0.298 88 F C 2.244 178.051 175.800 0.011 0.000 1.090 88 F CA 0.281 58.280 58.000 -0.001 0.000 1.323 88 F CB -0.580 38.420 39.000 -0.000 0.000 1.028 88 F HN 0.076 nan 8.300 nan 0.000 0.492 89 K N 0.089 120.605 120.400 0.194 0.000 2.147 89 K HA -0.091 4.233 4.320 0.005 0.000 0.205 89 K C 2.152 178.810 176.600 0.095 0.000 1.049 89 K CA 1.161 57.521 56.287 0.121 0.000 0.936 89 K CB -0.415 32.139 32.500 0.090 0.000 0.722 89 K HN 0.206 nan 8.250 nan 0.000 0.446 90 A N 0.186 123.061 122.820 0.091 0.000 2.168 90 A HA 0.077 4.401 4.320 0.005 0.000 0.215 90 A C 1.475 179.105 177.584 0.077 0.000 1.152 90 A CA 1.278 53.361 52.037 0.077 0.000 0.716 90 A CB -0.212 18.835 19.000 0.079 0.000 0.794 90 A HN 0.454 nan 8.150 nan 0.000 0.465 91 G N -2.775 106.081 108.800 0.094 0.000 2.205 91 G HA2 0.210 4.174 3.960 0.005 0.000 0.180 91 G HA3 0.210 4.174 3.960 0.005 0.000 0.180 91 G C 0.307 175.260 174.900 0.088 0.000 1.004 91 G CA 0.028 45.180 45.100 0.086 0.000 0.670 91 G HN 1.431 nan 8.290 nan 0.000 0.496 92 A N 0.417 123.298 122.820 0.102 0.000 2.440 92 A HA 0.561 4.884 4.320 0.005 0.000 0.251 92 A C 1.105 178.797 177.584 0.180 0.000 1.089 92 A CA 0.700 52.785 52.037 0.080 0.000 0.779 92 A CB 0.309 19.287 19.000 -0.037 0.000 1.022 92 A HN 0.225 nan 8.150 nan 0.000 0.492 93 D N 0.778 121.238 120.400 0.100 0.000 2.234 93 D HA 0.217 4.860 4.640 0.005 0.000 0.205 93 D C 0.715 177.090 176.300 0.125 0.000 0.962 93 D CA 1.701 55.745 54.000 0.072 0.000 0.855 93 D CB 0.309 41.138 40.800 0.049 0.000 0.951 93 D HN 0.686 nan 8.370 nan 0.000 0.500 94 A N 0.231 123.177 122.820 0.210 0.000 2.609 94 A HA 0.667 4.990 4.320 0.005 0.000 0.291 94 A C -1.519 176.183 177.584 0.196 0.000 1.096 94 A CA -0.586 51.638 52.037 0.312 0.000 0.684 94 A CB 2.033 21.264 19.000 0.384 0.000 1.282 94 A HN 0.084 nan 8.150 nan 0.000 0.412 95 I N 0.695 121.394 120.570 0.215 0.000 2.686 95 I HA 0.585 4.759 4.170 0.005 0.000 0.295 95 I C -1.431 174.696 176.117 0.017 0.000 1.114 95 I CA -1.147 60.112 61.300 -0.067 0.000 1.038 95 I CB 1.647 39.503 38.000 -0.240 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.161 127.672 120.570 -0.097 0.000 2.331 96 I HA 0.380 4.554 4.170 0.005 0.000 0.292 96 I C -0.723 175.369 176.117 -0.043 0.000 0.998 96 I CA -0.594 60.681 61.300 -0.042 0.000 1.267 96 I CB 1.528 39.452 38.000 -0.126 0.000 1.386 96 I HN 0.192 nan 8.210 nan 0.000 0.476 97 V N 5.494 125.397 119.914 -0.018 0.000 2.680 97 V HA 0.354 4.477 4.120 0.005 0.000 0.309 97 V C -0.044 176.026 176.094 -0.040 0.000 1.052 97 V CA -0.854 61.434 62.300 -0.020 0.000 0.908 97 V CB 1.871 33.698 31.823 0.007 0.000 1.001 97 V HN 0.559 nan 8.190 nan 0.000 0.431 98 H N 2.113 121.154 119.070 -0.047 0.000 2.629 98 H HA 0.286 4.845 4.556 0.005 0.000 0.357 98 H C 0.964 176.206 175.328 -0.143 0.000 1.121 98 H CA 0.783 56.775 56.048 -0.093 0.000 1.406 98 H CB 1.963 31.539 29.762 -0.309 0.000 1.456 98 H HN 0.838 nan 8.280 nan 0.000 0.579 99 G N 2.358 111.233 108.800 0.125 0.000 2.833 99 G HA2 -0.136 3.827 3.960 0.005 0.000 0.210 99 G HA3 -0.136 3.827 3.960 0.005 0.000 0.210 99 G C 1.334 176.264 174.900 0.050 0.000 1.139 99 G CA -0.077 45.065 45.100 0.070 0.000 0.771 99 G HN 0.597 nan 8.290 nan 0.000 0.535 100 F N 2.065 122.079 119.950 0.106 0.000 2.250 100 F HA 0.115 4.645 4.527 0.005 0.000 0.301 100 F C -0.407 175.401 175.800 0.013 0.000 1.077 100 F CA 0.233 58.256 58.000 0.038 0.000 1.348 100 F CB -1.627 37.369 39.000 -0.005 0.000 1.040 100 F HN 0.021 nan 8.300 nan 0.000 0.509 101 P HA 0.229 nan 4.420 nan 0.000 0.234 101 P C 0.444 177.721 177.300 -0.038 0.000 1.167 101 P CA 1.292 64.299 63.100 -0.154 0.000 0.763 101 P CB -0.153 31.377 31.700 -0.284 0.000 0.835 102 G N -1.406 107.386 108.800 -0.014 0.000 2.479 102 G HA2 0.083 4.046 3.960 0.005 0.000 0.686 102 G HA3 0.083 4.046 3.960 0.005 0.000 0.686 102 G C 0.689 175.595 174.900 0.009 0.000 1.295 102 G CA -0.450 44.660 45.100 0.015 0.000 0.922 102 G HN 0.075 nan 8.290 nan 0.000 0.582 103 A N -0.336 122.496 122.820 0.020 0.000 1.930 103 A HA 0.093 4.416 4.320 0.005 0.000 0.217 103 A C 2.142 179.734 177.584 0.012 0.000 1.175 103 A CA 2.594 54.643 52.037 0.020 0.000 0.627 103 A CB -0.589 18.426 19.000 0.025 0.000 0.815 103 A HN 1.382 nan 8.150 nan 0.000 0.443 104 D N -0.164 120.241 120.400 0.009 0.000 2.144 104 D HA -0.096 4.547 4.640 0.005 0.000 0.199 104 D C 1.810 178.111 176.300 0.002 0.000 0.984 104 D CA 1.636 55.639 54.000 0.006 0.000 0.834 104 D CB -0.910 39.893 40.800 0.006 0.000 0.955 104 D HN 0.291 nan 8.370 nan 0.000 0.465 105 S N -0.282 115.414 115.700 -0.007 0.000 2.368 105 S HA -0.066 4.407 4.470 0.005 0.000 0.224 105 S C 2.213 176.807 174.600 -0.010 0.000 1.029 105 S CA 0.861 59.051 58.200 -0.016 0.000 0.988 105 S CB -0.222 62.952 63.200 -0.043 0.000 0.838 105 S HN 0.200 nan 8.310 nan 0.000 0.462 106 V N 1.658 121.567 119.914 -0.007 0.000 2.358 106 V HA -0.107 4.017 4.120 0.005 0.000 0.246 106 V C 2.406 178.506 176.094 0.009 0.000 1.047 106 V CA 1.763 64.063 62.300 0.001 0.000 1.035 106 V CB -0.588 31.238 31.823 0.005 0.000 0.658 106 V HN 0.327 nan 8.190 nan 0.000 0.452 107 R N 0.807 121.313 120.500 0.010 0.000 2.105 107 R HA -0.164 4.180 4.340 0.005 0.000 0.239 107 R C 2.191 178.502 176.300 0.020 0.000 1.135 107 R CA 1.749 57.857 56.100 0.014 0.000 0.967 107 R CB -0.592 29.715 30.300 0.013 0.000 0.861 107 R HN 0.473 nan 8.270 nan 0.000 0.442 108 A N -0.183 122.648 122.820 0.019 0.000 1.933 108 A HA -0.174 4.149 4.320 0.005 0.000 0.218 108 A C 2.409 180.017 177.584 0.041 0.000 1.175 108 A CA 1.606 53.658 52.037 0.025 0.000 0.628 108 A CB -0.886 18.124 19.000 0.018 0.000 0.814 108 A HN 0.591 nan 8.150 nan 0.000 0.444 109 C N -0.874 118.451 119.300 0.041 0.000 2.446 109 C HA 0.013 4.476 4.460 0.005 0.000 0.277 109 C C 2.596 177.646 174.990 0.100 0.000 1.275 109 C CA 0.832 59.892 59.018 0.070 0.000 1.727 109 C CB -1.511 26.259 27.740 0.051 0.000 2.010 109 C HN 0.622 nan 8.230 nan 0.000 0.486 110 L N 1.363 122.619 121.223 0.056 0.000 2.083 110 L HA -0.152 4.191 4.340 0.005 0.000 0.209 110 L C 2.327 179.221 176.870 0.040 0.000 1.083 110 L CA 1.299 56.163 54.840 0.040 0.000 0.752 110 L CB -0.708 41.357 42.059 0.010 0.000 0.899 110 L HN 0.412 nan 8.230 nan 0.000 0.433 111 N N -0.339 118.386 118.700 0.041 0.000 2.120 111 N HA -0.134 4.610 4.740 0.005 0.000 0.188 111 N C 1.875 177.416 175.510 0.052 0.000 1.024 111 N CA 1.189 54.260 53.050 0.035 0.000 0.852 111 N CB -0.436 38.070 38.487 0.031 0.000 1.003 111 N HN 0.104 nan 8.380 nan 0.000 0.424 112 V N 1.436 121.408 119.914 0.096 0.000 2.358 112 V HA -0.141 3.982 4.120 0.005 0.000 0.246 112 V C 2.398 178.576 176.094 0.140 0.000 1.047 112 V CA 1.667 64.053 62.300 0.143 0.000 1.035 112 V CB -0.991 30.959 31.823 0.212 0.000 0.658 112 V HN 0.277 nan 8.190 nan 0.000 0.452 113 A N -0.426 122.491 122.820 0.161 0.000 1.908 113 A HA -0.260 4.064 4.320 0.005 0.000 0.218 113 A C 2.332 179.831 177.584 -0.141 0.000 1.181 113 A CA 1.926 53.910 52.037 -0.088 0.000 0.627 113 A CB -0.488 18.511 19.000 -0.002 0.000 0.818 113 A HN 0.509 nan 8.150 nan 0.000 0.445 114 E N 0.059 120.226 120.200 -0.055 0.000 2.051 114 E HA -0.234 4.120 4.350 0.005 0.000 0.192 114 E C 2.011 178.576 176.600 -0.057 0.000 0.991 114 E CA 1.561 57.926 56.400 -0.058 0.000 0.799 114 E CB -0.292 29.390 29.700 -0.029 0.000 0.748 114 E HN 0.784 nan 8.360 nan 0.000 0.449 115 E N -0.316 119.865 120.200 -0.031 0.000 2.110 115 E HA -0.155 4.199 4.350 0.005 0.000 0.193 115 E C 1.860 178.435 176.600 -0.042 0.000 0.988 115 E CA 1.069 57.457 56.400 -0.021 0.000 0.804 115 E CB -0.006 29.699 29.700 0.009 0.000 0.745 115 E HN 0.284 nan 8.360 nan 0.000 0.458 116 M N -0.863 118.690 119.600 -0.078 0.000 2.428 116 M HA 0.189 4.672 4.480 0.005 0.000 0.239 116 M C 0.969 177.158 176.300 -0.185 0.000 1.121 116 M CA 0.592 55.824 55.300 -0.114 0.000 1.019 116 M CB 1.142 33.679 32.600 -0.106 0.000 1.485 116 M HN 0.257 nan 8.290 nan 0.000 0.484 117 G N 2.056 110.743 108.800 -0.188 0.000 2.198 117 G HA2 -0.205 3.758 3.960 0.005 0.000 0.257 117 G HA3 -0.205 3.758 3.960 0.005 0.000 0.257 117 G C -0.028 174.714 174.900 -0.264 0.000 1.042 117 G CA -0.020 44.972 45.100 -0.180 0.000 0.791 117 G HN 0.343 nan 8.290 nan 0.000 0.502 118 R N -0.682 119.556 120.500 -0.438 0.000 3.055 118 R HA 0.786 5.129 4.340 0.005 0.000 0.231 118 R C -0.150 175.935 176.300 -0.359 0.000 1.443 118 R CA -0.765 54.997 56.100 -0.563 0.000 1.063 118 R CB 0.616 30.078 30.300 -1.397 0.000 1.514 118 R HN 0.282 nan 8.270 nan 0.000 0.510 119 E N 0.487 120.565 120.200 -0.204 0.000 2.288 119 E HA 0.432 4.785 4.350 0.005 0.000 0.268 119 E C -0.898 175.785 176.600 0.138 0.000 0.885 119 E CA -0.937 55.441 56.400 -0.037 0.000 0.767 119 E CB 2.713 32.410 29.700 -0.004 0.000 1.220 119 E HN 0.106 nan 8.360 nan 0.000 0.427 120 V N 2.588 122.538 119.914 0.059 0.000 2.459 120 V HA 0.402 4.525 4.120 0.005 0.000 0.295 120 V C -0.792 175.283 176.094 -0.032 0.000 1.029 120 V CA -0.637 61.724 62.300 0.102 0.000 0.874 120 V CB 0.835 32.685 31.823 0.044 0.000 0.985 120 V HN 0.470 nan 8.190 nan 0.000 0.438 121 F N 4.527 124.444 119.950 -0.056 0.000 2.427 121 F HA 0.573 5.104 4.527 0.006 0.000 0.346 121 F C -0.127 175.593 175.800 -0.133 0.000 1.120 121 F CA -0.687 57.251 58.000 -0.102 0.000 1.033 121 F CB 1.725 40.696 39.000 -0.048 0.000 1.126 121 F HN 0.287 nan 8.300 nan 0.000 0.462 122 L N 5.534 126.699 121.223 -0.098 0.000 2.264 122 L HA 0.477 4.821 4.340 0.005 0.000 0.289 122 L C -0.935 175.985 176.870 0.084 0.000 1.044 122 L CA -0.659 54.154 54.840 -0.045 0.000 0.807 122 L CB 0.757 42.727 42.059 -0.148 0.000 1.192 122 L HN 0.517 nan 8.230 nan 0.000 0.425 123 L N 5.123 126.389 121.223 0.071 0.000 2.315 123 L HA 0.312 4.656 4.340 0.005 0.000 0.283 123 L C 1.192 178.167 176.870 0.175 0.000 1.089 123 L CA 0.923 55.813 54.840 0.084 0.000 0.833 123 L CB 0.754 42.761 42.059 -0.088 0.000 1.170 123 L HN 0.928 nan 8.230 nan 0.000 0.442 124 T N 0.936 115.608 114.554 0.197 0.000 3.004 124 T HA 0.178 4.532 4.350 0.005 0.000 0.243 124 T C 0.517 175.324 174.700 0.179 0.000 1.020 124 T CA 0.221 62.440 62.100 0.199 0.000 1.145 124 T CB -0.003 68.972 68.868 0.179 0.000 0.876 124 T HN 0.573 nan 8.240 nan 0.000 0.449 125 E N -0.103 120.187 120.200 0.149 0.000 2.308 125 E HA 0.521 4.874 4.350 0.005 0.000 0.275 125 E C -1.234 175.449 176.600 0.137 0.000 0.890 125 E CA -0.730 55.747 56.400 0.129 0.000 0.754 125 E CB 1.953 31.695 29.700 0.070 0.000 1.207 125 E HN 0.268 nan 8.360 nan 0.000 0.426 126 M N 1.772 121.472 119.600 0.167 0.000 2.283 126 M HA 0.169 4.652 4.480 0.005 0.000 0.314 126 M C 1.272 177.665 176.300 0.155 0.000 1.153 126 M CA -0.158 55.271 55.300 0.216 0.000 1.084 126 M CB 1.398 34.240 32.600 0.402 0.000 1.468 126 M HN 0.697 nan 8.290 nan 0.000 0.474 127 S N -0.854 114.967 115.700 0.201 0.000 2.501 127 S HA -0.009 4.464 4.470 0.005 0.000 0.220 127 S C 0.639 175.310 174.600 0.119 0.000 0.997 127 S CA -0.061 58.215 58.200 0.127 0.000 0.919 127 S CB -0.438 62.825 63.200 0.106 0.000 0.778 127 S HN 0.774 nan 8.310 nan 0.000 0.523 128 H N 0.946 120.037 119.070 0.036 0.000 2.546 128 H HA 0.427 4.987 4.556 0.006 0.000 0.365 128 H C -2.340 172.997 175.328 0.016 0.000 1.220 128 H CA -1.851 54.213 56.048 0.027 0.000 1.386 128 H CB -0.462 29.322 29.762 0.036 0.000 1.510 128 H HN -0.083 nan 8.280 nan 0.000 0.591 129 P HA -0.096 nan 4.420 nan 0.000 0.215 129 P C 1.719 178.876 177.300 -0.239 0.000 1.153 129 P CA 2.346 65.368 63.100 -0.131 0.000 0.853 129 P CB -0.371 31.310 31.700 -0.033 0.000 0.788 130 G N -0.051 108.589 108.800 -0.266 0.000 2.470 130 G HA2 -0.232 3.731 3.960 0.005 0.000 0.220 130 G HA3 -0.232 3.731 3.960 0.005 0.000 0.220 130 G C 1.577 176.274 174.900 -0.339 0.000 1.121 130 G CA 0.723 45.702 45.100 -0.201 0.000 0.766 130 G HN 0.332 nan 8.290 nan 0.000 0.553 131 A N 0.810 123.212 122.820 -0.698 0.000 2.076 131 A HA -0.033 4.290 4.320 0.005 0.000 0.220 131 A C 2.082 179.549 177.584 -0.194 0.000 1.160 131 A CA 1.685 53.507 52.037 -0.359 0.000 0.653 131 A CB -0.280 18.525 19.000 -0.325 0.000 0.801 131 A HN 0.494 nan 8.150 nan 0.000 0.455 132 E N -0.774 119.298 120.200 -0.212 0.000 2.274 132 E HA -0.100 4.253 4.350 0.005 0.000 0.194 132 E C 1.877 178.345 176.600 -0.219 0.000 0.996 132 E CA 0.826 57.126 56.400 -0.167 0.000 0.840 132 E CB -0.212 29.400 29.700 -0.146 0.000 0.772 132 E HN 0.702 nan 8.360 nan 0.000 0.491 133 M N -0.763 118.650 119.600 -0.312 0.000 2.077 133 M HA -0.100 4.383 4.480 0.005 0.000 0.261 133 M C 1.189 177.003 176.300 -0.811 0.000 1.070 133 M CA 1.828 56.761 55.300 -0.611 0.000 1.125 133 M CB 0.048 32.185 32.600 -0.771 0.000 1.339 133 M HN 0.125 nan 8.290 nan 0.000 0.409 134 F N -2.118 117.786 119.950 -0.078 0.000 2.671 134 F HA 0.238 4.768 4.527 0.005 0.000 0.303 134 F C 1.815 177.574 175.800 -0.068 0.000 0.935 134 F CA -0.310 57.641 58.000 -0.081 0.000 1.136 134 F CB 0.055 38.979 39.000 -0.127 0.000 0.929 134 F HN -0.131 nan 8.300 nan 0.000 0.659 135 I N 0.621 121.256 120.570 0.109 0.000 2.252 135 I HA -0.268 3.906 4.170 0.005 0.000 0.245 135 I C 2.548 178.706 176.117 0.068 0.000 1.102 135 I CA 1.475 62.829 61.300 0.091 0.000 1.385 135 I CB -0.363 37.702 38.000 0.108 0.000 1.064 135 I HN 0.242 nan 8.210 nan 0.000 0.414 136 Q N 1.043 120.853 119.800 0.017 0.000 2.096 136 Q HA -0.199 4.144 4.340 0.005 0.000 0.204 136 Q C 2.174 178.182 176.000 0.013 0.000 0.982 136 Q CA 1.956 57.761 55.803 0.004 0.000 0.850 136 Q CB -0.308 28.408 28.738 -0.036 0.000 0.901 136 Q HN 0.565 nan 8.270 nan 0.000 0.422 137 G N -0.587 108.221 108.800 0.014 0.000 2.509 137 G HA2 -0.082 3.881 3.960 0.005 0.000 0.218 137 G HA3 -0.082 3.881 3.960 0.005 0.000 0.218 137 G C 1.131 176.058 174.900 0.044 0.000 1.124 137 G CA 0.655 45.768 45.100 0.021 0.000 0.776 137 G HN 0.452 nan 8.290 nan 0.000 0.547 138 A N 0.104 122.964 122.820 0.067 0.000 2.252 138 A HA 0.690 5.014 4.320 0.005 0.000 0.213 138 A C 2.474 180.111 177.584 0.087 0.000 1.188 138 A CA 1.192 53.279 52.037 0.083 0.000 0.863 138 A CB -0.101 18.967 19.000 0.114 0.000 0.893 138 A HN 0.454 nan 8.150 nan 0.000 0.495 139 A N 0.837 123.703 122.820 0.077 0.000 1.908 139 A HA -0.193 4.131 4.320 0.005 0.000 0.218 139 A C 1.674 179.292 177.584 0.057 0.000 1.181 139 A CA 2.007 54.092 52.037 0.080 0.000 0.627 139 A CB -0.488 18.550 19.000 0.064 0.000 0.818 139 A HN 0.396 nan 8.150 nan 0.000 0.445 140 D N -0.797 119.621 120.400 0.030 0.000 2.117 140 D HA -0.135 4.508 4.640 0.005 0.000 0.197 140 D C 1.896 178.213 176.300 0.028 0.000 0.987 140 D CA 1.437 55.444 54.000 0.012 0.000 0.829 140 D CB -0.346 40.452 40.800 -0.003 0.000 0.961 140 D HN 0.730 nan 8.370 nan 0.000 0.460 141 E N 0.174 120.398 120.200 0.041 0.000 2.110 141 E HA -0.126 4.227 4.350 0.005 0.000 0.193 141 E C 2.183 178.825 176.600 0.069 0.000 0.988 141 E CA 0.528 56.957 56.400 0.049 0.000 0.804 141 E CB -0.050 29.680 29.700 0.050 0.000 0.745 141 E HN 0.237 nan 8.360 nan 0.000 0.458 142 I N 0.826 121.451 120.570 0.092 0.000 2.226 142 I HA -0.250 3.923 4.170 0.005 0.000 0.245 142 I C 2.524 178.722 176.117 0.135 0.000 1.100 142 I CA 0.990 62.362 61.300 0.121 0.000 1.374 142 I CB -0.267 37.827 38.000 0.157 0.000 1.057 142 I HN 0.182 nan 8.210 nan 0.000 0.413 143 A N 0.762 123.647 122.820 0.108 0.000 1.898 143 A HA -0.183 4.140 4.320 0.005 0.000 0.216 143 A C 2.384 180.011 177.584 0.073 0.000 1.181 143 A CA 1.335 53.427 52.037 0.091 0.000 0.620 143 A CB -0.511 18.466 19.000 -0.037 0.000 0.819 143 A HN 0.303 nan 8.150 nan 0.000 0.442 144 R N -1.236 119.291 120.500 0.045 0.000 2.096 144 R HA -0.087 4.256 4.340 0.005 0.000 0.235 144 R C 2.309 178.648 176.300 0.066 0.000 1.127 144 R CA 1.507 57.630 56.100 0.039 0.000 0.968 144 R CB -0.409 29.906 30.300 0.025 0.000 0.861 144 R HN 0.707 nan 8.270 nan 0.000 0.440 145 M N 0.180 119.828 119.600 0.079 0.000 2.117 145 M HA -0.096 4.387 4.480 0.005 0.000 0.262 145 M C 2.075 178.435 176.300 0.100 0.000 1.065 145 M CA 2.126 57.472 55.300 0.078 0.000 1.114 145 M CB -0.368 32.279 32.600 0.077 0.000 1.361 145 M HN 0.227 nan 8.290 nan 0.000 0.408 146 G N -0.173 108.722 108.800 0.160 0.000 2.440 146 G HA2 -0.197 3.766 3.960 0.005 0.000 0.218 146 G HA3 -0.197 3.766 3.960 0.005 0.000 0.218 146 G C 1.332 176.355 174.900 0.206 0.000 1.154 146 G CA 1.166 46.389 45.100 0.204 0.000 0.767 146 G HN 0.413 nan 8.290 nan 0.000 0.552 147 V N 1.283 121.316 119.914 0.198 0.000 2.343 147 V HA -0.154 3.969 4.120 0.005 0.000 0.247 147 V C 2.548 178.692 176.094 0.084 0.000 1.051 147 V CA 2.158 64.540 62.300 0.136 0.000 1.036 147 V CB -0.397 31.466 31.823 0.068 0.000 0.654 147 V HN 0.274 nan 8.190 nan 0.000 0.451 148 D N 0.051 120.491 120.400 0.067 0.000 2.178 148 D HA -0.090 4.554 4.640 0.005 0.000 0.201 148 D C 1.916 178.240 176.300 0.040 0.000 0.980 148 D CA 1.142 55.170 54.000 0.046 0.000 0.842 148 D CB -0.103 40.721 40.800 0.040 0.000 0.948 148 D HN 0.365 nan 8.370 nan 0.000 0.472 149 L N -0.845 120.406 121.223 0.046 0.000 2.558 149 L HA 0.173 4.516 4.340 0.005 0.000 0.225 149 L C 1.462 178.345 176.870 0.021 0.000 1.128 149 L CA 0.436 55.294 54.840 0.029 0.000 0.868 149 L CB 0.016 42.090 42.059 0.025 0.000 1.006 149 L HN 0.110 nan 8.230 nan 0.000 0.454 150 G N 0.097 108.917 108.800 0.034 0.000 2.141 150 G HA2 -0.238 3.725 3.960 0.005 0.000 0.242 150 G HA3 -0.238 3.725 3.960 0.005 0.000 0.242 150 G C 0.247 175.148 174.900 0.000 0.000 0.982 150 G CA -0.039 45.074 45.100 0.022 0.000 0.662 150 G HN 0.075 nan 8.290 nan 0.000 0.527 151 V N 0.878 120.787 119.914 -0.009 0.000 2.673 151 V HA 0.304 4.427 4.120 0.005 0.000 0.303 151 V C 1.237 177.275 176.094 -0.093 0.000 1.046 151 V CA 0.669 62.885 62.300 -0.140 0.000 1.126 151 V CB 1.460 33.108 31.823 -0.292 0.000 0.934 151 V HN 0.251 nan 8.190 nan 0.000 0.487 152 K N 2.488 122.780 120.400 -0.179 0.000 2.438 152 K HA 0.310 4.633 4.320 0.005 0.000 0.206 152 K C -0.146 176.390 176.600 -0.107 0.000 1.081 152 K CA 0.007 56.270 56.287 -0.041 0.000 1.053 152 K CB 0.452 32.925 32.500 -0.046 0.000 0.908 152 K HN 0.594 nan 8.250 nan 0.000 0.556 153 N N 0.449 118.866 118.700 -0.472 0.000 2.295 153 N HA 0.328 5.071 4.740 0.005 0.000 0.293 153 N C -1.265 173.849 175.510 -0.660 0.000 1.040 153 N CA -0.365 52.327 53.050 -0.595 0.000 0.840 153 N CB 1.695 39.340 38.487 -1.404 0.000 1.468 153 N HN -0.143 nan 8.380 nan 0.000 0.478 154 Y N -0.514 119.750 120.300 -0.060 0.000 2.581 154 Y HA 0.512 5.066 4.550 0.006 0.000 0.345 154 Y C -0.241 175.757 175.900 0.163 0.000 1.036 154 Y CA -0.898 57.249 58.100 0.077 0.000 1.042 154 Y CB 1.823 40.297 38.460 0.024 0.000 1.289 154 Y HN 0.084 nan 8.280 nan 0.000 0.471 155 V N 1.477 121.564 119.914 0.288 0.000 2.540 155 V HA 0.937 5.060 4.120 0.005 0.000 0.302 155 V C -0.063 176.113 176.094 0.136 0.000 1.035 155 V CA -0.556 61.844 62.300 0.168 0.000 0.873 155 V CB 1.449 33.335 31.823 0.105 0.000 0.992 155 V HN 0.938 nan 8.190 nan 0.000 0.428 156 G N 4.004 112.858 108.800 0.089 0.000 2.672 156 G HA2 0.765 4.728 3.960 0.005 0.000 0.292 156 G HA3 0.765 4.728 3.960 0.005 0.000 0.292 156 G C -3.291 171.642 174.900 0.055 0.000 1.375 156 G CA -1.515 43.627 45.100 0.071 0.000 0.890 156 G HN 0.493 nan 8.290 nan 0.000 0.476 157 P HA 0.145 nan 4.420 nan 0.000 0.282 157 P C 0.875 178.201 177.300 0.043 0.000 1.262 157 P CA -0.126 63.002 63.100 0.047 0.000 0.773 157 P CB 1.773 33.499 31.700 0.043 0.000 0.879 158 S N 1.667 117.392 115.700 0.043 0.000 2.481 158 S HA -0.097 4.377 4.470 0.005 0.000 0.231 158 S C 1.449 176.073 174.600 0.039 0.000 0.996 158 S CA 1.325 59.552 58.200 0.045 0.000 0.942 158 S CB -1.427 61.792 63.200 0.033 0.000 0.768 158 S HN 0.550 nan 8.310 nan 0.000 0.520 159 T N -0.408 114.165 114.554 0.032 0.000 3.118 159 T HA 0.210 4.563 4.350 0.005 0.000 0.260 159 T C 0.792 175.502 174.700 0.016 0.000 1.139 159 T CA -0.097 62.017 62.100 0.023 0.000 1.085 159 T CB -0.307 68.573 68.868 0.022 0.000 0.934 159 T HN 0.407 nan 8.240 nan 0.000 0.518 160 R N 1.028 121.538 120.500 0.017 0.000 2.644 160 R HA 0.265 4.608 4.340 0.005 0.000 0.271 160 R C -2.606 173.697 176.300 0.005 0.000 1.687 160 R CA -1.614 54.488 56.100 0.003 0.000 1.655 160 R CB 1.284 31.576 30.300 -0.014 0.000 1.285 160 R HN 0.147 nan 8.270 nan 0.000 0.643 161 P HA -0.242 nan 4.420 nan 0.000 0.219 161 P C 1.294 178.554 177.300 -0.067 0.000 1.146 161 P CA 1.143 64.292 63.100 0.082 0.000 0.808 161 P CB 0.331 32.149 31.700 0.197 0.000 0.779 162 E N 0.062 120.221 120.200 -0.069 0.000 2.106 162 E HA -0.187 4.166 4.350 0.005 0.000 0.192 162 E C 1.775 178.263 176.600 -0.186 0.000 0.984 162 E CA 1.215 57.531 56.400 -0.141 0.000 0.806 162 E CB -0.806 28.851 29.700 -0.073 0.000 0.750 162 E HN 0.170 nan 8.360 nan 0.000 0.458 163 R N 0.305 120.732 120.500 -0.123 0.000 2.090 163 R HA 0.042 4.385 4.340 0.005 0.000 0.228 163 R C 2.483 178.697 176.300 -0.144 0.000 1.110 163 R CA 0.574 56.609 56.100 -0.109 0.000 0.973 163 R CB -0.968 29.297 30.300 -0.058 0.000 0.869 163 R HN 0.234 nan 8.270 nan 0.000 0.440 164 L N 1.446 122.580 121.223 -0.148 0.000 2.083 164 L HA -0.151 4.192 4.340 0.005 0.000 0.209 164 L C 2.321 178.985 176.870 -0.344 0.000 1.083 164 L CA 1.936 56.689 54.840 -0.145 0.000 0.752 164 L CB -0.639 41.415 42.059 -0.009 0.000 0.899 164 L HN 0.216 nan 8.230 nan 0.000 0.433 165 S N -1.055 114.196 115.700 -0.748 0.000 2.383 165 S HA -0.239 4.234 4.470 0.005 0.000 0.227 165 S C 2.196 176.542 174.600 -0.424 0.000 1.026 165 S CA 0.955 58.542 58.200 -1.023 0.000 0.981 165 S CB -0.514 61.820 63.200 -1.444 0.000 0.818 165 S HN 0.421 nan 8.310 nan 0.000 0.472 166 R N 1.284 121.605 120.500 -0.299 0.000 2.096 166 R HA 0.098 4.442 4.340 0.005 0.000 0.235 166 R C 2.214 178.426 176.300 -0.148 0.000 1.127 166 R CA 1.400 57.393 56.100 -0.178 0.000 0.968 166 R CB -1.218 29.004 30.300 -0.131 0.000 0.861 166 R HN 0.494 nan 8.270 nan 0.000 0.440 167 L N 0.529 121.663 121.223 -0.150 0.000 2.046 167 L HA -0.043 4.300 4.340 0.005 0.000 0.208 167 L C 2.263 179.036 176.870 -0.161 0.000 1.077 167 L CA 2.023 56.781 54.840 -0.138 0.000 0.747 167 L CB -0.710 41.286 42.059 -0.104 0.000 0.896 167 L HN 0.152 nan 8.230 nan 0.000 0.432 168 R N 0.347 120.767 120.500 -0.133 0.000 2.096 168 R HA -0.217 4.126 4.340 0.005 0.000 0.235 168 R C 2.268 178.519 176.300 -0.081 0.000 1.127 168 R CA 2.015 58.065 56.100 -0.082 0.000 0.968 168 R CB -0.713 29.598 30.300 0.018 0.000 0.861 168 R HN 0.674 nan 8.270 nan 0.000 0.440 169 E N -0.272 119.874 120.200 -0.090 0.000 2.085 169 E HA -0.179 4.174 4.350 0.005 0.000 0.194 169 E C 1.839 178.395 176.600 -0.074 0.000 0.994 169 E CA 1.731 58.091 56.400 -0.067 0.000 0.801 169 E CB -0.140 29.515 29.700 -0.074 0.000 0.743 169 E HN 0.485 nan 8.360 nan 0.000 0.453 170 I N 1.288 121.797 120.570 -0.102 0.000 2.286 170 I HA -0.213 3.961 4.170 0.005 0.000 0.245 170 I C 2.512 178.547 176.117 -0.136 0.000 1.104 170 I CA 0.974 62.210 61.300 -0.106 0.000 1.397 170 I CB -0.265 37.666 38.000 -0.114 0.000 1.072 170 I HN 0.309 nan 8.210 nan 0.000 0.417 171 I N -1.241 119.196 120.570 -0.223 0.000 3.059 171 I HA 0.342 4.516 4.170 0.005 0.000 0.270 171 I C 1.085 177.131 176.117 -0.117 0.000 1.238 171 I CA 0.368 61.500 61.300 -0.279 0.000 1.478 171 I CB -0.749 36.849 38.000 -0.669 0.000 1.097 171 I HN 0.231 nan 8.210 nan 0.000 0.455 172 G N 1.778 110.532 108.800 -0.076 0.000 2.781 172 G HA2 -0.207 3.757 3.960 0.005 0.000 0.683 172 G HA3 -0.207 3.757 3.960 0.005 0.000 0.683 172 G C 0.001 174.904 174.900 0.006 0.000 1.390 172 G CA -0.045 45.043 45.100 -0.021 0.000 0.850 172 G HN 0.312 nan 8.290 nan 0.000 0.557 173 Q N -0.325 119.491 119.800 0.026 0.000 2.451 173 Q HA 0.042 4.386 4.340 0.005 0.000 0.206 173 Q C 1.337 177.374 176.000 0.062 0.000 0.947 173 Q CA 1.124 56.955 55.803 0.047 0.000 0.937 173 Q CB 0.217 28.982 28.738 0.045 0.000 1.025 173 Q HN 0.644 nan 8.270 nan 0.000 0.511 174 D N 0.104 120.537 120.400 0.055 0.000 2.340 174 D HA 0.067 4.710 4.640 0.005 0.000 0.220 174 D C -0.045 176.309 176.300 0.089 0.000 1.039 174 D CA 0.203 54.240 54.000 0.061 0.000 0.866 174 D CB 0.526 41.351 40.800 0.042 0.000 0.913 174 D HN -0.075 nan 8.370 nan 0.000 0.523 175 S N 0.162 115.932 115.700 0.117 0.000 2.608 175 S HA 0.392 4.866 4.470 0.005 0.000 0.291 175 S C -0.489 174.260 174.600 0.248 0.000 1.146 175 S CA -0.680 57.634 58.200 0.190 0.000 1.043 175 S CB 1.541 64.882 63.200 0.235 0.000 1.037 175 S HN 0.050 nan 8.310 nan 0.000 0.520 176 F N 2.856 122.854 119.950 0.079 0.000 2.408 176 F HA 0.668 5.198 4.527 0.005 0.000 0.344 176 F C -0.838 175.058 175.800 0.161 0.000 1.112 176 F CA -1.272 56.776 58.000 0.080 0.000 1.096 176 F CB 0.726 39.735 39.000 0.014 0.000 1.129 176 F HN 0.335 nan 8.300 nan 0.000 0.486 177 L N 8.726 129.776 121.223 -0.289 0.000 2.376 177 L HA 0.614 4.957 4.340 0.005 0.000 0.275 177 L C -1.161 175.477 176.870 -0.387 0.000 0.987 177 L CA -0.646 54.082 54.840 -0.187 0.000 0.828 177 L CB 1.344 43.387 42.059 -0.027 0.000 1.249 177 L HN 0.580 nan 8.230 nan 0.000 0.409 178 I N 0.805 121.235 120.570 -0.234 0.000 2.693 178 I HA 0.851 5.024 4.170 0.005 0.000 0.303 178 I C -0.758 175.326 176.117 -0.055 0.000 1.025 178 I CA -0.498 60.688 61.300 -0.191 0.000 1.086 178 I CB 2.352 40.245 38.000 -0.179 0.000 1.268 178 I HN 0.545 nan 8.210 nan 0.000 0.440 179 S N 5.063 120.739 115.700 -0.039 0.000 2.677 179 S HA 0.573 5.047 4.470 0.005 0.000 0.283 179 S C -2.687 171.914 174.600 0.001 0.000 1.159 179 S CA -0.873 57.327 58.200 -0.001 0.000 1.001 179 S CB 1.938 65.149 63.200 0.018 0.000 1.032 179 S HN 0.599 nan 8.310 nan 0.000 0.487 180 P HA 0.639 nan 4.420 nan 0.000 0.284 180 P C 0.563 177.878 177.300 0.024 0.000 1.287 180 P CA -0.198 62.909 63.100 0.012 0.000 0.824 180 P CB 0.996 32.704 31.700 0.014 0.000 1.180 181 G N -1.792 107.021 108.800 0.021 0.000 2.184 181 G HA2 -0.140 3.823 3.960 0.005 0.000 0.206 181 G HA3 -0.140 3.823 3.960 0.005 0.000 0.206 181 G C -0.289 174.617 174.900 0.011 0.000 0.995 181 G CA -0.232 44.883 45.100 0.024 0.000 0.651 181 G HN 0.494 nan 8.290 nan 0.000 0.511 182 V N 0.826 120.741 119.914 0.002 0.000 2.546 182 V HA 0.703 4.826 4.120 0.005 0.000 0.284 182 V C 1.469 177.551 176.094 -0.021 0.000 1.050 182 V CA 1.344 63.640 62.300 -0.007 0.000 0.981 182 V CB 0.739 32.557 31.823 -0.008 0.000 0.990 182 V HN 1.965 nan 8.190 nan 0.000 0.474 183 G N 4.647 113.432 108.800 -0.025 0.000 3.076 183 G HA2 -0.164 3.800 3.960 0.005 0.000 0.256 183 G HA3 -0.164 3.800 3.960 0.005 0.000 0.256 183 G C 1.135 176.012 174.900 -0.038 0.000 1.589 183 G CA 0.284 45.361 45.100 -0.040 0.000 1.044 183 G HN 1.330 nan 8.290 nan 0.000 0.563 184 A N -0.069 122.721 122.820 -0.051 0.000 1.917 184 A HA -0.029 4.295 4.320 0.005 0.000 0.219 184 A C 2.169 179.743 177.584 -0.018 0.000 1.182 184 A CA 2.593 54.604 52.037 -0.043 0.000 0.633 184 A CB -0.567 18.397 19.000 -0.059 0.000 0.819 184 A HN 0.780 nan 8.150 nan 0.000 0.448 185 Q N -1.711 118.084 119.800 -0.007 0.000 2.403 185 Q HA 0.289 4.632 4.340 0.005 0.000 0.203 185 Q C 1.091 177.095 176.000 0.007 0.000 0.932 185 Q CA 0.306 56.115 55.803 0.009 0.000 0.945 185 Q CB 0.127 28.881 28.738 0.026 0.000 1.045 185 Q HN 0.897 nan 8.270 nan 0.000 0.511 186 G N 0.791 109.589 108.800 -0.002 0.000 2.155 186 G HA2 -0.277 3.687 3.960 0.005 0.000 0.257 186 G HA3 -0.277 3.687 3.960 0.005 0.000 0.257 186 G C 0.411 175.313 174.900 0.002 0.000 0.983 186 G CA -0.139 44.960 45.100 -0.002 0.000 0.676 186 G HN 0.527 nan 8.290 nan 0.000 0.528 187 G N -0.260 108.543 108.800 0.006 0.000 2.491 187 G HA2 0.424 4.388 3.960 0.005 0.000 0.242 187 G HA3 0.424 4.388 3.960 0.005 0.000 0.242 187 G C -0.238 174.666 174.900 0.008 0.000 1.266 187 G CA 0.525 45.633 45.100 0.012 0.000 0.844 187 G HN 0.471 nan 8.290 nan 0.000 0.571 188 D N 1.836 122.244 120.400 0.013 0.000 2.313 188 D HA 0.356 5.000 4.640 0.005 0.000 0.239 188 D C -1.294 175.009 176.300 0.005 0.000 1.142 188 D CA -1.923 52.081 54.000 0.007 0.000 0.847 188 D CB 1.824 42.629 40.800 0.010 0.000 1.082 188 D HN 0.014 nan 8.370 nan 0.000 0.480 189 P HA -0.050 nan 4.420 nan 0.000 0.216 189 P C 1.326 178.613 177.300 -0.021 0.000 1.150 189 P CA 1.012 64.106 63.100 -0.010 0.000 0.837 189 P CB 0.185 31.875 31.700 -0.015 0.000 0.786 190 G N 0.177 108.962 108.800 -0.025 0.000 2.433 190 G HA2 -0.233 3.730 3.960 0.005 0.000 0.216 190 G HA3 -0.233 3.730 3.960 0.005 0.000 0.216 190 G C 1.553 176.414 174.900 -0.066 0.000 1.186 190 G CA 0.628 45.703 45.100 -0.043 0.000 0.779 190 G HN 0.178 nan 8.290 nan 0.000 0.543 191 E N 0.380 120.561 120.200 -0.031 0.000 2.110 191 E HA -0.082 4.271 4.350 0.005 0.000 0.193 191 E C 2.815 179.405 176.600 -0.016 0.000 0.988 191 E CA 1.280 57.669 56.400 -0.019 0.000 0.804 191 E CB -0.739 29.000 29.700 0.065 0.000 0.745 191 E HN 0.334 nan 8.360 nan 0.000 0.458 192 T N 1.697 116.268 114.554 0.028 0.000 2.684 192 T HA -0.099 4.255 4.350 0.005 0.000 0.267 192 T C 1.899 176.598 174.700 -0.002 0.000 1.036 192 T CA 0.835 62.975 62.100 0.068 0.000 1.148 192 T CB -0.163 68.733 68.868 0.045 0.000 0.863 192 T HN 0.110 nan 8.240 nan 0.000 0.436 193 L N 0.512 121.695 121.223 -0.067 0.000 2.610 193 L HA 0.156 4.499 4.340 0.005 0.000 0.232 193 L C 2.435 179.186 176.870 -0.197 0.000 1.149 193 L CA 0.301 55.089 54.840 -0.088 0.000 0.872 193 L CB -0.293 41.735 42.059 -0.052 0.000 0.992 193 L HN 0.128 nan 8.230 nan 0.000 0.447 194 R N -0.703 119.549 120.500 -0.413 0.000 2.148 194 R HA -0.020 4.323 4.340 0.005 0.000 0.223 194 R C 1.356 177.178 176.300 -0.797 0.000 1.088 194 R CA 1.320 56.986 56.100 -0.723 0.000 0.985 194 R CB 0.071 29.596 30.300 -1.291 0.000 0.880 194 R HN 0.329 nan 8.270 nan 0.000 0.451 195 F N -0.848 119.099 119.950 -0.006 0.000 2.577 195 F HA 0.363 4.894 4.527 0.005 0.000 0.276 195 F C 1.042 176.832 175.800 -0.017 0.000 1.032 195 F CA -0.643 57.350 58.000 -0.012 0.000 1.297 195 F CB 0.009 38.999 39.000 -0.017 0.000 1.061 195 F HN -0.142 nan 8.300 nan 0.000 0.680 196 A N 0.625 123.521 122.820 0.127 0.000 2.304 196 A HA 0.251 4.574 4.320 0.005 0.000 0.271 196 A C 0.536 178.124 177.584 0.006 0.000 1.091 196 A CA -0.275 51.785 52.037 0.039 0.000 0.812 196 A CB 0.171 19.180 19.000 0.015 0.000 1.056 196 A HN 0.254 nan 8.150 nan 0.000 0.489 197 D N -0.099 120.278 120.400 -0.038 0.000 2.305 197 D HA 0.319 4.962 4.640 0.005 0.000 0.206 197 D C 0.521 176.861 176.300 0.066 0.000 0.974 197 D CA 1.587 55.619 54.000 0.053 0.000 0.871 197 D CB 0.378 41.293 40.800 0.191 0.000 0.947 197 D HN 0.683 nan 8.370 nan 0.000 0.516 198 A N 0.601 123.401 122.820 -0.032 0.000 2.594 198 A HA 0.594 4.917 4.320 0.005 0.000 0.295 198 A C -0.968 176.606 177.584 -0.016 0.000 1.071 198 A CA -0.836 51.215 52.037 0.024 0.000 0.685 198 A CB 1.142 20.212 19.000 0.115 0.000 1.285 198 A HN 0.096 nan 8.150 nan 0.000 0.405 199 I N -0.945 119.629 120.570 0.007 0.000 2.607 199 I HA 0.779 4.952 4.170 0.005 0.000 0.305 199 I C -0.822 175.296 176.117 0.001 0.000 0.995 199 I CA -0.914 60.385 61.300 -0.002 0.000 1.148 199 I CB 1.563 39.564 38.000 0.001 0.000 1.323 199 I HN 0.481 nan 8.210 nan 0.000 0.461 200 I N 4.964 125.530 120.570 -0.007 0.000 2.377 200 I HA 0.492 4.665 4.170 0.005 0.000 0.293 200 I C -0.696 175.422 176.117 0.001 0.000 0.987 200 I CA -0.860 60.437 61.300 -0.006 0.000 1.185 200 I CB 1.942 39.929 38.000 -0.021 0.000 1.341 200 I HN 0.347 nan 8.210 nan 0.000 0.455 201 V N 5.252 125.171 119.914 0.009 0.000 2.577 201 V HA 0.570 4.693 4.120 0.005 0.000 0.303 201 V C 0.438 176.549 176.094 0.028 0.000 1.042 201 V CA -0.296 62.005 62.300 0.001 0.000 0.872 201 V CB 1.467 33.282 31.823 -0.014 0.000 0.998 201 V HN 0.972 nan 8.190 nan 0.000 0.423 202 G N 3.002 111.808 108.800 0.009 0.000 2.495 202 G HA2 0.116 4.080 3.960 0.005 0.000 0.219 202 G HA3 0.116 4.080 3.960 0.005 0.000 0.219 202 G C 1.087 175.753 174.900 -0.389 0.000 1.875 202 G CA -0.105 45.036 45.100 0.069 0.000 0.757 202 G HN 0.540 nan 8.290 nan 0.000 0.682 203 R N 0.681 120.795 120.500 -0.644 0.000 2.103 203 R HA -0.048 4.295 4.340 0.005 0.000 0.242 203 R C 2.835 178.844 176.300 -0.484 0.000 1.142 203 R CA 1.586 57.143 56.100 -0.904 0.000 0.960 203 R CB -0.405 29.606 30.300 -0.482 0.000 0.858 203 R HN 0.292 nan 8.270 nan 0.000 0.439 204 S N 0.389 115.931 115.700 -0.263 0.000 2.419 204 S HA -0.100 4.373 4.470 0.005 0.000 0.235 204 S C 1.783 176.304 174.600 -0.133 0.000 1.019 204 S CA 1.053 59.158 58.200 -0.158 0.000 0.982 204 S CB -0.082 63.056 63.200 -0.103 0.000 0.789 204 S HN 0.252 nan 8.310 nan 0.000 0.490 205 I N -0.242 120.247 120.570 -0.135 0.000 2.685 205 I HA -0.024 4.149 4.170 0.005 0.000 0.251 205 I C 2.103 178.220 176.117 0.000 0.000 1.102 205 I CA 0.605 61.875 61.300 -0.049 0.000 1.442 205 I CB -0.343 37.660 38.000 0.006 0.000 1.194 205 I HN 0.375 nan 8.210 nan 0.000 0.448 206 Y N 0.795 121.100 120.300 0.007 0.000 2.561 206 Y HA 0.157 4.711 4.550 0.005 0.000 0.291 206 Y C 1.668 177.579 175.900 0.017 0.000 1.141 206 Y CA 0.703 58.813 58.100 0.017 0.000 1.303 206 Y CB -0.840 37.636 38.460 0.026 0.000 1.015 206 Y HN 0.040 nan 8.280 nan 0.000 0.547 207 L N 0.609 121.782 121.223 -0.083 0.000 2.640 207 L HA 0.454 4.797 4.340 0.005 0.000 0.230 207 L C 1.258 178.121 176.870 -0.011 0.000 1.123 207 L CA -0.192 54.640 54.840 -0.014 0.000 0.900 207 L CB -0.276 41.721 42.059 -0.102 0.000 1.146 207 L HN 0.269 nan 8.230 nan 0.000 0.484 208 A N -0.020 122.789 122.820 -0.018 0.000 2.386 208 A HA 0.047 4.370 4.320 0.005 0.000 0.248 208 A C 0.753 178.344 177.584 0.012 0.000 1.082 208 A CA -0.274 51.755 52.037 -0.012 0.000 0.789 208 A CB 0.284 19.271 19.000 -0.020 0.000 1.025 208 A HN 0.138 nan 8.150 nan 0.000 0.490 209 D N 0.123 120.528 120.400 0.007 0.000 2.218 209 D HA -0.076 4.568 4.640 0.005 0.000 0.204 209 D C 0.129 176.440 176.300 0.020 0.000 0.976 209 D CA 1.481 55.490 54.000 0.015 0.000 0.853 209 D CB 0.128 40.933 40.800 0.010 0.000 0.939 209 D HN 0.497 nan 8.370 nan 0.000 0.481 210 N N -0.548 118.160 118.700 0.014 0.000 2.664 210 N HA 0.143 4.886 4.740 0.005 0.000 0.257 210 N C -2.274 173.246 175.510 0.016 0.000 1.108 210 N CA -1.707 51.355 53.050 0.019 0.000 0.822 210 N CB 1.854 40.349 38.487 0.014 0.000 1.199 210 N HN -0.269 nan 8.380 nan 0.000 0.529 211 P HA -0.084 nan 4.420 nan 0.000 0.216 211 P C 1.035 178.348 177.300 0.021 0.000 1.150 211 P CA 1.276 64.395 63.100 0.031 0.000 0.837 211 P CB 0.387 32.125 31.700 0.064 0.000 0.786 212 A N -0.030 122.823 122.820 0.055 0.000 1.902 212 A HA -0.134 4.189 4.320 0.005 0.000 0.217 212 A C 2.326 179.899 177.584 -0.019 0.000 1.181 212 A CA 2.164 54.263 52.037 0.102 0.000 0.623 212 A CB -1.603 17.500 19.000 0.172 0.000 0.818 212 A HN 0.200 nan 8.150 nan 0.000 0.443 213 A N -0.251 122.562 122.820 -0.013 0.000 1.930 213 A HA 0.192 4.515 4.320 0.005 0.000 0.217 213 A C 2.493 180.018 177.584 -0.097 0.000 1.175 213 A CA 2.008 54.016 52.037 -0.048 0.000 0.627 213 A CB -0.957 18.033 19.000 -0.017 0.000 0.815 213 A HN 1.021 nan 8.150 nan 0.000 0.443 214 A N -0.050 122.722 122.820 -0.080 0.000 1.877 214 A HA 0.167 4.490 4.320 0.005 0.000 0.216 214 A C 2.523 180.022 177.584 -0.143 0.000 1.186 214 A CA 2.106 54.090 52.037 -0.089 0.000 0.620 214 A CB -1.069 17.895 19.000 -0.062 0.000 0.822 214 A HN 1.041 nan 8.150 nan 0.000 0.443 215 A N -0.121 122.587 122.820 -0.187 0.000 1.902 215 A HA 0.145 4.468 4.320 0.005 0.000 0.217 215 A C 2.512 179.800 177.584 -0.493 0.000 1.181 215 A CA 2.172 54.037 52.037 -0.287 0.000 0.623 215 A CB -1.061 17.780 19.000 -0.264 0.000 0.818 215 A HN 1.099 nan 8.150 nan 0.000 0.443 216 A N -0.536 121.876 122.820 -0.679 0.000 1.933 216 A HA 0.104 4.427 4.320 0.005 0.000 0.218 216 A C 2.380 179.804 177.584 -0.267 0.000 1.175 216 A CA 1.951 53.614 52.037 -0.624 0.000 0.628 216 A CB -1.314 17.428 19.000 -0.429 0.000 0.814 216 A HN 0.730 nan 8.150 nan 0.000 0.444 217 G N -0.107 108.581 108.800 -0.187 0.000 2.408 217 G HA2 -0.147 3.816 3.960 0.005 0.000 0.217 217 G HA3 -0.147 3.816 3.960 0.005 0.000 0.217 217 G C 1.512 176.354 174.900 -0.097 0.000 1.150 217 G CA 1.046 46.080 45.100 -0.110 0.000 0.776 217 G HN 0.478 nan 8.290 nan 0.000 0.542 218 I N 0.442 120.944 120.570 -0.113 0.000 2.226 218 I HA -0.118 4.056 4.170 0.005 0.000 0.245 218 I C 2.595 178.668 176.117 -0.073 0.000 1.100 218 I CA 0.770 62.021 61.300 -0.083 0.000 1.374 218 I CB -0.141 37.811 38.000 -0.081 0.000 1.057 218 I HN 0.135 nan 8.210 nan 0.000 0.413 219 I N 0.322 120.831 120.570 -0.103 0.000 2.286 219 I HA -0.241 3.933 4.170 0.005 0.000 0.248 219 I C 2.476 178.571 176.117 -0.036 0.000 1.115 219 I CA 1.080 62.345 61.300 -0.058 0.000 1.392 219 I CB -0.330 37.634 38.000 -0.060 0.000 1.065 219 I HN 0.209 nan 8.210 nan 0.000 0.418 220 E N 0.484 120.655 120.200 -0.049 0.000 2.110 220 E HA -0.147 4.207 4.350 0.005 0.000 0.193 220 E C 2.385 178.971 176.600 -0.023 0.000 0.988 220 E CA 1.160 57.544 56.400 -0.027 0.000 0.804 220 E CB -0.220 29.462 29.700 -0.030 0.000 0.745 220 E HN 0.373 nan 8.360 nan 0.000 0.458 221 S N 0.765 116.446 115.700 -0.031 0.000 2.383 221 S HA -0.051 4.423 4.470 0.005 0.000 0.227 221 S C 2.114 176.702 174.600 -0.021 0.000 1.026 221 S CA 0.605 58.790 58.200 -0.026 0.000 0.981 221 S CB -0.116 63.066 63.200 -0.029 0.000 0.818 221 S HN 0.210 nan 8.310 nan 0.000 0.472 222 I N 1.282 121.840 120.570 -0.019 0.000 2.252 222 I HA -0.179 3.994 4.170 0.005 0.000 0.245 222 I C 2.294 178.407 176.117 -0.007 0.000 1.102 222 I CA 1.148 62.441 61.300 -0.012 0.000 1.385 222 I CB -0.231 37.767 38.000 -0.004 0.000 1.064 222 I HN 0.194 nan 8.210 nan 0.000 0.414 223 K N 0.532 120.930 120.400 -0.003 0.000 2.147 223 K HA -0.179 4.145 4.320 0.005 0.000 0.205 223 K C 1.492 178.090 176.600 -0.004 0.000 1.049 223 K CA 1.326 57.614 56.287 0.001 0.000 0.936 223 K CB -0.165 32.339 32.500 0.007 0.000 0.722 223 K HN 0.237 nan 8.250 nan 0.000 0.446 224 D N 0.926 121.321 120.400 -0.009 0.000 2.309 224 D HA -0.110 4.533 4.640 0.005 0.000 0.212 224 D C 1.501 177.793 176.300 -0.014 0.000 0.968 224 D CA 0.847 54.840 54.000 -0.011 0.000 0.882 224 D CB 0.008 40.800 40.800 -0.013 0.000 0.918 224 D HN 0.187 nan 8.370 nan 0.000 0.503 225 L N -0.068 121.145 121.223 -0.017 0.000 2.478 225 L HA -0.019 4.324 4.340 0.005 0.000 0.223 225 L C 0.165 177.022 176.870 -0.022 0.000 1.140 225 L CA -0.126 54.700 54.840 -0.024 0.000 0.842 225 L CB -0.024 42.017 42.059 -0.030 0.000 0.953 225 L HN -0.001 nan 8.230 nan 0.000 0.452 226 L N 0.854 122.069 121.223 -0.014 0.000 3.713 226 L HA -0.209 4.134 4.340 0.005 0.000 0.499 226 L C -0.127 176.736 176.870 -0.012 0.000 1.281 226 L CA 1.045 55.879 54.840 -0.010 0.000 0.796 226 L CB -2.344 39.709 42.059 -0.011 0.000 1.535 226 L HN 0.200 nan 8.230 nan 0.000 0.851 227 I N 1.734 122.299 120.570 -0.009 0.000 2.325 227 I HA 0.267 4.440 4.170 0.005 0.000 0.291 227 I C -1.312 174.807 176.117 0.003 0.000 1.019 227 I CA -1.723 59.572 61.300 -0.008 0.000 1.302 227 I CB 1.106 39.102 38.000 -0.007 0.000 1.401 227 I HN 0.117 nan 8.210 nan 0.000 0.485 228 P HA 0.052 nan 4.420 nan 0.000 0.266 228 P C 0.104 177.414 177.300 0.016 0.000 1.195 228 P CA -0.014 63.091 63.100 0.009 0.000 0.768 228 P CB 0.664 32.368 31.700 0.007 0.000 0.838 229 E N 0.378 120.588 120.200 0.017 0.000 2.170 229 E HA -0.084 4.269 4.350 0.005 0.000 0.191 229 E C 0.223 176.835 176.600 0.020 0.000 0.981 229 E CA 0.311 56.724 56.400 0.022 0.000 0.830 229 E CB -0.025 29.687 29.700 0.019 0.000 0.775 229 E HN 0.584 nan 8.360 nan 0.000 0.470 230 D N 0.996 121.405 120.400 0.015 0.000 2.401 230 D HA -0.025 4.619 4.640 0.005 0.000 0.254 230 D C -1.770 174.540 176.300 0.017 0.000 1.192 230 D CA -1.459 52.549 54.000 0.013 0.000 0.885 230 D CB 1.203 42.009 40.800 0.010 0.000 1.147 230 D HN -0.218 nan 8.370 nan 0.000 0.478 231 P HA -0.195 nan 4.420 nan 0.000 0.215 231 P C 0.890 178.204 177.300 0.022 0.000 1.157 231 P CA 1.732 64.846 63.100 0.023 0.000 0.874 231 P CB 0.078 31.788 31.700 0.016 0.000 0.790 232 A N -0.389 122.441 122.820 0.016 0.000 1.930 232 A HA -0.065 4.258 4.320 0.005 0.000 0.217 232 A C 2.294 179.887 177.584 0.014 0.000 1.175 232 A CA 1.940 53.986 52.037 0.015 0.000 0.627 232 A CB -1.523 17.483 19.000 0.010 0.000 0.815 232 A HN 0.197 nan 8.150 nan 0.000 0.443 233 A N -0.082 122.746 122.820 0.013 0.000 1.930 233 A HA -0.178 4.145 4.320 0.005 0.000 0.217 233 A C 2.016 179.607 177.584 0.011 0.000 1.175 233 A CA 1.584 53.627 52.037 0.010 0.000 0.627 233 A CB -0.683 18.322 19.000 0.008 0.000 0.815 233 A HN 0.685 nan 8.150 nan 0.000 0.443 234 N N -0.610 118.099 118.700 0.016 0.000 2.331 234 N HA -0.140 4.603 4.740 0.005 0.000 0.180 234 N C 1.830 177.353 175.510 0.021 0.000 1.019 234 N CA 1.134 54.194 53.050 0.017 0.000 0.881 234 N CB -0.100 38.404 38.487 0.027 0.000 0.972 234 N HN 0.577 nan 8.380 nan 0.000 0.435 235 K N 0.845 121.261 120.400 0.027 0.000 2.026 235 K HA -0.088 4.235 4.320 0.005 0.000 0.208 235 K C 1.964 178.578 176.600 0.023 0.000 1.048 235 K CA 1.335 57.640 56.287 0.030 0.000 0.929 235 K CB -0.147 32.371 32.500 0.030 0.000 0.713 235 K HN 0.131 nan 8.250 nan 0.000 0.439 236 A N 1.613 124.442 122.820 0.016 0.000 1.902 236 A HA -0.190 4.133 4.320 0.005 0.000 0.217 236 A C 2.181 179.770 177.584 0.008 0.000 1.181 236 A CA 1.634 53.679 52.037 0.012 0.000 0.623 236 A CB -0.648 18.358 19.000 0.009 0.000 0.818 236 A HN 0.444 nan 8.150 nan 0.000 0.443 237 R N 0.004 120.506 120.500 0.003 0.000 2.083 237 R HA -0.162 4.181 4.340 0.005 0.000 0.237 237 R C 2.030 178.321 176.300 -0.014 0.000 1.137 237 R CA 1.955 58.050 56.100 -0.009 0.000 0.951 237 R CB -0.284 30.006 30.300 -0.016 0.000 0.851 237 R HN 0.501 nan 8.270 nan 0.000 0.434 238 K N 0.170 120.567 120.400 -0.004 0.000 2.148 238 K HA -0.136 4.187 4.320 0.005 0.000 0.204 238 K C 2.027 178.650 176.600 0.038 0.000 1.050 238 K CA 1.650 57.939 56.287 0.004 0.000 0.942 238 K CB -0.002 32.515 32.500 0.027 0.000 0.724 238 K HN 0.387 nan 8.250 nan 0.000 0.446 239 E N 0.525 120.745 120.200 0.034 0.000 2.077 239 E HA -0.171 4.182 4.350 0.005 0.000 0.193 239 E C 2.029 178.653 176.600 0.040 0.000 0.989 239 E CA 1.062 57.486 56.400 0.040 0.000 0.800 239 E CB -0.075 29.642 29.700 0.028 0.000 0.746 239 E HN 0.312 nan 8.360 nan 0.000 0.452 240 A N 1.416 124.250 122.820 0.024 0.000 1.969 240 A HA -0.181 4.142 4.320 0.005 0.000 0.218 240 A C 1.947 179.548 177.584 0.029 0.000 1.169 240 A CA 1.083 53.132 52.037 0.021 0.000 0.635 240 A CB -0.193 18.811 19.000 0.007 0.000 0.810 240 A HN 0.057 nan 8.150 nan 0.000 0.445 241 E N -0.447 119.764 120.200 0.018 0.000 2.072 241 E HA -0.153 4.200 4.350 0.005 0.000 0.191 241 E C 1.958 178.659 176.600 0.167 0.000 0.985 241 E CA 1.048 57.456 56.400 0.014 0.000 0.801 241 E CB -0.485 29.129 29.700 -0.143 0.000 0.750 241 E HN 0.519 nan 8.360 nan 0.000 0.452 242 L N 0.936 122.282 121.223 0.206 0.000 2.056 242 L HA -0.015 4.328 4.340 0.005 0.000 0.207 242 L C 2.196 179.138 176.870 0.121 0.000 1.078 242 L CA 1.952 56.935 54.840 0.238 0.000 0.749 242 L CB -0.831 41.329 42.059 0.169 0.000 0.901 242 L HN 0.032 nan 8.230 nan 0.000 0.433 243 A N -0.493 122.375 122.820 0.079 0.000 1.940 243 A HA -0.136 4.187 4.320 0.005 0.000 0.219 243 A C 2.424 180.037 177.584 0.049 0.000 1.176 243 A CA 1.868 53.934 52.037 0.049 0.000 0.631 243 A CB -1.095 17.925 19.000 0.034 0.000 0.814 243 A HN 0.571 nan 8.150 nan 0.000 0.446 244 A N -0.324 122.533 122.820 0.061 0.000 1.929 244 A HA 0.248 4.571 4.320 0.005 0.000 0.216 244 A C 2.476 180.102 177.584 0.069 0.000 1.176 244 A CA 1.788 53.858 52.037 0.054 0.000 0.628 244 A CB -0.914 18.115 19.000 0.048 0.000 0.816 244 A HN 1.025 nan 8.150 nan 0.000 0.444 245 A N -0.270 122.618 122.820 0.113 0.000 1.933 245 A HA -0.080 4.243 4.320 0.005 0.000 0.218 245 A C 2.305 179.912 177.584 0.039 0.000 1.175 245 A CA 2.324 54.426 52.037 0.108 0.000 0.628 245 A CB -1.103 18.005 19.000 0.180 0.000 0.814 245 A HN 0.784 nan 8.150 nan 0.000 0.444 246 T N -3.147 111.424 114.554 0.029 0.000 3.107 246 T HA 0.581 4.934 4.350 0.005 0.000 0.249 246 T C 0.794 175.498 174.700 0.008 0.000 1.096 246 T CA 0.547 62.650 62.100 0.005 0.000 1.012 246 T CB -0.303 68.564 68.868 -0.002 0.000 0.977 246 T HN 0.545 nan 8.240 nan 0.000 0.527 247 A N 0.000 122.830 122.820 0.017 0.000 2.254 247 A HA 0.000 4.323 4.320 0.005 0.000 0.244 247 A CA 0.000 52.045 52.037 0.013 0.000 0.836 247 A CB 0.000 19.010 19.000 0.017 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486