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 1l0v_1_N DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 E N 0.589 120.765 120.200 -0.041 0.000 3.284 2 E HA 0.449 4.798 4.350 -0.001 0.000 0.277 2 E C -0.873 175.679 176.600 -0.080 0.000 1.218 2 E CA -0.033 56.339 56.400 -0.048 0.000 0.925 2 E CB 0.036 29.714 29.700 -0.037 0.000 1.409 2 E HN 0.579 nan 8.360 nan 0.000 0.388 3 M N 2.259 121.803 119.600 -0.093 0.000 2.248 3 M HA 0.031 4.511 4.480 -0.001 0.000 0.343 3 M C 0.576 176.766 176.300 -0.183 0.000 1.243 3 M CA 0.809 56.013 55.300 -0.161 0.000 1.025 3 M CB 0.402 32.914 32.600 -0.148 0.000 1.759 3 M HN 0.096 nan 8.290 nan 0.000 0.452 4 K N 2.353 122.567 120.400 -0.310 0.000 2.230 4 K HA 0.171 4.490 4.320 -0.001 0.000 0.253 4 K C -0.557 175.937 176.600 -0.176 0.000 1.008 4 K CA -0.183 55.946 56.287 -0.264 0.000 0.910 4 K CB 0.359 32.650 32.500 -0.349 0.000 0.994 4 K HN 0.534 nan 8.250 nan 0.000 0.495 5 N N 0.196 118.928 118.700 0.053 0.000 2.292 5 N HA 0.470 5.210 4.740 -0.001 0.000 0.303 5 N C -1.779 173.942 175.510 0.352 0.000 1.140 5 N CA -0.691 52.474 53.050 0.191 0.000 0.788 5 N CB 1.289 39.836 38.487 0.099 0.000 1.361 5 N HN 0.207 nan 8.380 nan 0.000 0.489 6 L N 0.950 122.332 121.223 0.266 0.000 2.406 6 L HA 0.468 4.808 4.340 -0.001 0.000 0.272 6 L C -1.174 175.738 176.870 0.070 0.000 0.980 6 L CA -0.668 54.234 54.840 0.104 0.000 0.831 6 L CB 1.348 43.294 42.059 -0.188 0.000 1.253 6 L HN 0.435 nan 8.230 nan 0.000 0.406 7 K N 6.775 127.225 120.400 0.083 0.000 2.278 7 K HA 0.402 4.722 4.320 -0.001 0.000 0.289 7 K C -0.686 175.945 176.600 0.052 0.000 1.080 7 K CA 0.250 56.604 56.287 0.111 0.000 0.934 7 K CB 0.161 32.755 32.500 0.157 0.000 1.093 7 K HN 0.501 nan 8.250 nan 0.000 0.459 8 I N 2.750 123.338 120.570 0.030 0.000 2.385 8 I HA 0.088 4.257 4.170 -0.001 0.000 0.294 8 I C 0.218 176.225 176.117 -0.184 0.000 0.988 8 I CA -0.616 60.649 61.300 -0.057 0.000 1.265 8 I CB 1.323 39.308 38.000 -0.025 0.000 1.388 8 I HN 0.476 nan 8.210 nan 0.000 0.480 9 E N 5.777 125.766 120.200 -0.350 0.000 2.109 9 E HA 0.418 4.767 4.350 -0.001 0.000 0.278 9 E C -1.214 175.189 176.600 -0.328 0.000 0.954 9 E CA -0.553 55.452 56.400 -0.658 0.000 0.779 9 E CB 2.093 31.292 29.700 -0.834 0.000 1.093 9 E HN 0.252 nan 8.360 nan 0.000 0.401 10 V N 3.745 123.524 119.914 -0.225 0.000 2.409 10 V HA 0.121 4.240 4.120 -0.001 0.000 0.291 10 V C 0.250 176.312 176.094 -0.053 0.000 1.020 10 V CA -0.994 61.277 62.300 -0.048 0.000 0.848 10 V CB 1.697 33.608 31.823 0.147 0.000 0.990 10 V HN 0.480 nan 8.190 nan 0.000 0.430 11 V N 6.867 126.757 119.914 -0.042 0.000 2.509 11 V HA 0.093 4.212 4.120 -0.001 0.000 0.297 11 V C 0.693 176.782 176.094 -0.009 0.000 1.014 11 V CA 0.543 62.830 62.300 -0.021 0.000 1.127 11 V CB -0.259 31.572 31.823 0.014 0.000 0.925 11 V HN 0.761 nan 8.190 nan 0.000 0.480 12 R N 3.859 124.302 120.500 -0.095 0.000 2.740 12 R HA 0.606 4.945 4.340 -0.001 0.000 0.282 12 R C -1.560 174.799 176.300 0.098 0.000 0.969 12 R CA -0.854 55.191 56.100 -0.093 0.000 0.918 12 R CB 2.604 32.757 30.300 -0.244 0.000 1.175 12 R HN 0.661 nan 8.270 nan 0.000 0.464 13 Y N 1.802 122.125 120.300 0.039 0.000 2.313 13 Y HA 0.238 4.787 4.550 -0.001 0.000 0.320 13 Y C -1.782 174.185 175.900 0.112 0.000 1.171 13 Y CA -1.207 56.973 58.100 0.134 0.000 1.093 13 Y CB 1.313 39.839 38.460 0.110 0.000 1.224 13 Y HN 0.545 nan 8.280 nan 0.000 0.421 14 N N 8.278 126.792 118.700 -0.311 0.000 2.476 14 N HA 0.447 5.187 4.740 -0.001 0.000 0.257 14 N C -2.378 172.792 175.510 -0.565 0.000 0.970 14 N CA -2.642 50.188 53.050 -0.368 0.000 0.938 14 N CB 2.108 40.540 38.487 -0.093 0.000 1.144 14 N HN 0.405 nan 8.380 nan 0.000 0.500 15 P HA -0.003 nan 4.420 nan 0.000 0.244 15 P C -0.204 177.015 177.300 -0.136 0.000 1.211 15 P CA 0.899 63.770 63.100 -0.381 0.000 0.760 15 P CB 0.388 31.940 31.700 -0.247 0.000 0.961 16 E N -1.435 118.691 120.200 -0.123 0.000 2.514 16 E HA 0.094 4.443 4.350 -0.001 0.000 0.215 16 E C 1.263 177.843 176.600 -0.034 0.000 0.946 16 E CA 0.004 56.370 56.400 -0.056 0.000 1.038 16 E CB 0.719 30.388 29.700 -0.051 0.000 1.069 16 E HN 0.052 nan 8.360 nan 0.000 0.503 17 V N 0.333 120.224 119.914 -0.038 0.000 3.141 17 V HA 0.053 4.172 4.120 -0.001 0.000 0.225 17 V C -0.100 175.998 176.094 0.006 0.000 1.352 17 V CA 0.212 62.505 62.300 -0.011 0.000 1.316 17 V CB 0.589 32.410 31.823 -0.004 0.000 1.126 17 V HN 0.047 nan 8.190 nan 0.000 0.493 18 D N 1.247 121.662 120.400 0.025 0.000 2.283 18 D HA 0.310 4.950 4.640 -0.001 0.000 0.248 18 D C 1.132 177.548 176.300 0.193 0.000 1.072 18 D CA 0.734 54.791 54.000 0.095 0.000 0.929 18 D CB 1.947 42.871 40.800 0.207 0.000 1.182 18 D HN 0.380 nan 8.370 nan 0.000 0.433 19 T N -1.873 112.773 114.554 0.154 0.000 3.044 19 T HA 0.412 4.762 4.350 -0.001 0.000 0.255 19 T C 0.545 175.337 174.700 0.153 0.000 1.073 19 T CA 0.135 62.322 62.100 0.144 0.000 1.125 19 T CB 0.345 69.253 68.868 0.068 0.000 0.908 19 T HN 0.486 nan 8.240 nan 0.000 0.480 20 A N 1.864 124.771 122.820 0.144 0.000 2.594 20 A HA 0.711 5.030 4.320 -0.001 0.000 0.295 20 A C -3.050 174.598 177.584 0.107 0.000 1.071 20 A CA -1.832 50.204 52.037 -0.001 0.000 0.685 20 A CB 0.984 19.977 19.000 -0.012 0.000 1.285 20 A HN 0.144 nan 8.150 nan 0.000 0.405 21 P HA 0.256 nan 4.420 nan 0.000 0.266 21 P C -0.861 176.601 177.300 0.270 0.000 1.195 21 P CA 0.765 63.977 63.100 0.187 0.000 0.768 21 P CB 0.128 31.816 31.700 -0.020 0.000 0.838 22 H N -1.259 117.883 119.070 0.121 0.000 2.834 22 H HA 0.668 5.223 4.556 -0.001 0.000 0.369 22 H C -0.464 174.921 175.328 0.095 0.000 1.174 22 H CA -1.209 54.898 56.048 0.098 0.000 1.165 22 H CB 1.173 30.998 29.762 0.105 0.000 1.820 22 H HN 0.364 nan 8.280 nan 0.000 0.558 23 S N 0.997 116.764 115.700 0.112 0.000 2.508 23 S HA 0.764 5.233 4.470 -0.001 0.000 0.284 23 S C -0.295 174.350 174.600 0.074 0.000 1.192 23 S CA -0.470 57.743 58.200 0.021 0.000 1.070 23 S CB 1.270 64.502 63.200 0.054 0.000 1.004 23 S HN 0.983 nan 8.310 nan 0.000 0.493 24 A N 2.467 125.242 122.820 -0.076 0.000 2.401 24 A HA 0.833 5.153 4.320 -0.001 0.000 0.310 24 A C -1.218 176.135 177.584 -0.384 0.000 1.075 24 A CA -0.756 51.225 52.037 -0.093 0.000 0.746 24 A CB 0.738 19.649 19.000 -0.148 0.000 1.277 24 A HN 0.679 nan 8.150 nan 0.000 0.425 25 F N 0.223 119.768 119.950 -0.675 0.000 2.492 25 F HA 0.724 5.250 4.527 -0.001 0.000 0.327 25 F C -0.573 174.733 175.800 -0.824 0.000 1.079 25 F CA -0.768 56.897 58.000 -0.558 0.000 0.967 25 F CB 1.494 40.351 39.000 -0.238 0.000 1.169 25 F HN 0.478 nan 8.300 nan 0.000 0.472 26 Y N 0.036 120.446 120.300 0.185 0.000 2.470 26 Y HA 0.360 4.910 4.550 -0.001 0.000 0.341 26 Y C -0.362 175.618 175.900 0.135 0.000 1.021 26 Y CA -1.290 56.899 58.100 0.148 0.000 1.025 26 Y CB 1.645 40.177 38.460 0.119 0.000 1.266 26 Y HN 0.351 nan 8.280 nan 0.000 0.448 27 E N 3.039 123.414 120.200 0.292 0.000 2.180 27 E HA 0.362 4.711 4.350 -0.001 0.000 0.283 27 E C -0.997 175.715 176.600 0.186 0.000 1.061 27 E CA -0.231 56.291 56.400 0.203 0.000 0.861 27 E CB 1.331 31.134 29.700 0.172 0.000 1.056 27 E HN 0.381 nan 8.360 nan 0.000 0.407 28 V N 5.601 125.559 119.914 0.074 0.000 2.531 28 V HA 0.346 4.466 4.120 -0.001 0.000 0.301 28 V C -2.232 173.788 176.094 -0.124 0.000 1.034 28 V CA -2.136 60.074 62.300 -0.150 0.000 0.865 28 V CB 1.960 33.720 31.823 -0.106 0.000 0.995 28 V HN 0.483 nan 8.190 nan 0.000 0.424 29 P HA 0.360 nan 4.420 nan 0.000 0.276 29 P C -1.502 175.773 177.300 -0.041 0.000 1.230 29 P CA 0.080 63.087 63.100 -0.154 0.000 0.776 29 P CB 0.680 32.245 31.700 -0.223 0.000 0.888 30 Y N 0.290 120.528 120.300 -0.104 0.000 2.670 30 Y HA 0.751 5.301 4.550 -0.001 0.000 0.334 30 Y C -1.365 174.519 175.900 -0.026 0.000 1.185 30 Y CA -1.088 56.974 58.100 -0.063 0.000 1.053 30 Y CB 1.217 39.653 38.460 -0.039 0.000 1.298 30 Y HN 0.405 nan 8.280 nan 0.000 0.459 31 D N 0.338 120.755 120.400 0.028 0.000 2.812 31 D HA 0.460 5.099 4.640 -0.001 0.000 0.318 31 D C 0.239 176.622 176.300 0.139 0.000 1.234 31 D CA -0.410 53.571 54.000 -0.032 0.000 0.989 31 D CB 0.958 41.724 40.800 -0.056 0.000 1.442 31 D HN 0.892 nan 8.370 nan 0.000 0.537 32 A N -0.956 121.902 122.820 0.063 0.000 2.259 32 A HA 0.050 4.369 4.320 -0.001 0.000 0.212 32 A C 1.486 179.085 177.584 0.026 0.000 1.178 32 A CA 2.206 54.276 52.037 0.055 0.000 0.734 32 A CB -1.119 17.882 19.000 0.001 0.000 0.774 32 A HN 0.680 nan 8.150 nan 0.000 0.481 33 T N -5.013 109.576 114.554 0.058 0.000 2.975 33 T HA 0.132 4.481 4.350 -0.001 0.000 0.257 33 T C 0.619 175.424 174.700 0.176 0.000 1.003 33 T CA 0.452 62.586 62.100 0.056 0.000 0.932 33 T CB -0.357 68.527 68.868 0.026 0.000 1.087 33 T HN 0.134 nan 8.240 nan 0.000 0.512 34 T N 4.125 118.793 114.554 0.189 0.000 2.867 34 T HA 0.394 4.744 4.350 -0.001 0.000 0.297 34 T C 0.479 175.314 174.700 0.225 0.000 0.989 34 T CA -0.047 62.160 62.100 0.178 0.000 1.159 34 T CB 0.576 69.550 68.868 0.177 0.000 0.928 34 T HN 0.642 nan 8.240 nan 0.000 0.538 35 S N 3.232 118.994 115.700 0.102 0.000 2.718 35 S HA 0.480 4.949 4.470 -0.001 0.000 0.300 35 S C 1.125 175.616 174.600 -0.182 0.000 1.117 35 S CA -1.015 57.125 58.200 -0.101 0.000 1.002 35 S CB 1.064 64.145 63.200 -0.198 0.000 1.092 35 S HN 0.373 nan 8.310 nan 0.000 0.542 36 L N 0.990 122.038 121.223 -0.292 0.000 1.989 36 L HA 0.001 4.341 4.340 -0.001 0.000 0.211 36 L C 2.367 179.074 176.870 -0.270 0.000 1.071 36 L CA 1.736 56.411 54.840 -0.275 0.000 0.749 36 L CB -1.219 40.646 42.059 -0.323 0.000 0.890 36 L HN 0.861 nan 8.230 nan 0.000 0.431 37 L N -0.502 120.533 121.223 -0.315 0.000 2.051 37 L HA -0.284 4.055 4.340 -0.001 0.000 0.214 37 L C 2.141 178.815 176.870 -0.327 0.000 1.076 37 L CA 1.955 56.565 54.840 -0.383 0.000 0.758 37 L CB -1.066 40.793 42.059 -0.334 0.000 0.890 37 L HN 0.372 nan 8.230 nan 0.000 0.433 38 D N -0.290 119.977 120.400 -0.222 0.000 2.104 38 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 38 D C 2.161 178.408 176.300 -0.088 0.000 0.994 38 D CA 1.681 55.592 54.000 -0.148 0.000 0.830 38 D CB -0.164 40.595 40.800 -0.069 0.000 0.959 38 D HN 0.513 nan 8.370 nan 0.000 0.452 39 A N 0.790 123.557 122.820 -0.087 0.000 1.940 39 A HA -0.136 4.184 4.320 -0.001 0.000 0.219 39 A C 2.449 180.050 177.584 0.028 0.000 1.176 39 A CA 0.930 52.950 52.037 -0.028 0.000 0.631 39 A CB -0.734 18.223 19.000 -0.071 0.000 0.814 39 A HN 0.217 nan 8.150 nan 0.000 0.446 40 L N -0.951 120.242 121.223 -0.049 0.000 2.093 40 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 40 L C 2.805 179.817 176.870 0.236 0.000 1.085 40 L CA 0.980 55.874 54.840 0.091 0.000 0.755 40 L CB -0.768 41.188 42.059 -0.171 0.000 0.904 40 L HN 0.494 nan 8.230 nan 0.000 0.435 41 G N -1.012 107.837 108.800 0.082 0.000 2.402 41 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.216 41 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.216 41 G C 1.475 176.394 174.900 0.032 0.000 1.162 41 G CA 0.580 45.701 45.100 0.035 0.000 0.777 41 G HN 0.314 nan 8.290 nan 0.000 0.539 42 Y N 1.401 121.669 120.300 -0.053 0.000 2.097 42 Y HA -0.178 4.372 4.550 -0.001 0.000 0.282 42 Y C 2.662 178.530 175.900 -0.053 0.000 1.152 42 Y CA 1.435 59.510 58.100 -0.041 0.000 1.136 42 Y CB -0.067 38.378 38.460 -0.025 0.000 0.975 42 Y HN 0.098 nan 8.280 nan 0.000 0.498 43 I N 0.605 121.211 120.570 0.060 0.000 2.127 43 I HA -0.300 3.870 4.170 -0.001 0.000 0.241 43 I C 2.318 178.308 176.117 -0.212 0.000 1.075 43 I CA 1.839 63.062 61.300 -0.127 0.000 1.334 43 I CB -1.565 36.306 38.000 -0.216 0.000 1.040 43 I HN 0.199 nan 8.210 nan 0.000 0.405 44 K N 1.439 121.754 120.400 -0.142 0.000 2.103 44 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 44 K C 1.599 178.109 176.600 -0.150 0.000 1.048 44 K CA 1.822 58.019 56.287 -0.150 0.000 0.930 44 K CB -0.256 32.163 32.500 -0.135 0.000 0.716 44 K HN 0.236 nan 8.250 nan 0.000 0.444 45 D N -0.359 119.941 120.400 -0.166 0.000 2.084 45 D HA -0.063 4.577 4.640 -0.001 0.000 0.196 45 D C 0.971 177.136 176.300 -0.224 0.000 0.985 45 D CA 1.323 55.215 54.000 -0.180 0.000 0.826 45 D CB 0.033 40.718 40.800 -0.191 0.000 0.978 45 D HN 0.326 nan 8.370 nan 0.000 0.456 46 N N -1.000 117.491 118.700 -0.350 0.000 2.166 46 N HA 0.161 4.900 4.740 -0.001 0.000 0.213 46 N C 1.147 176.532 175.510 -0.207 0.000 1.222 46 N CA 0.117 52.985 53.050 -0.303 0.000 0.900 46 N CB 1.435 39.661 38.487 -0.435 0.000 1.055 46 N HN 0.188 nan 8.380 nan 0.000 0.515 47 L N -0.269 120.834 121.223 -0.200 0.000 2.600 47 L HA 0.485 4.824 4.340 -0.001 0.000 0.213 47 L C 0.286 177.100 176.870 -0.093 0.000 1.045 47 L CA 0.213 54.995 54.840 -0.096 0.000 0.863 47 L CB 0.437 42.464 42.059 -0.052 0.000 1.189 47 L HN -0.026 nan 8.230 nan 0.000 0.484 48 A N -0.542 122.170 122.820 -0.181 0.000 2.741 48 A HA 0.499 4.818 4.320 -0.001 0.000 0.298 48 A C -2.355 175.144 177.584 -0.142 0.000 1.153 48 A CA -0.586 51.369 52.037 -0.137 0.000 0.816 48 A CB 0.349 19.250 19.000 -0.165 0.000 1.396 48 A HN -0.106 nan 8.150 nan 0.000 0.407 49 P HA -0.128 nan 4.420 nan 0.000 0.229 49 P C 0.565 177.808 177.300 -0.095 0.000 1.150 49 P CA 1.647 64.688 63.100 -0.099 0.000 0.765 49 P CB 0.213 31.869 31.700 -0.073 0.000 0.783 50 D N -1.492 118.861 120.400 -0.080 0.000 2.271 50 D HA -0.047 4.592 4.640 -0.001 0.000 0.206 50 D C 0.804 177.052 176.300 -0.086 0.000 0.967 50 D CA 0.002 53.962 54.000 -0.066 0.000 0.867 50 D CB -1.168 39.614 40.800 -0.030 0.000 0.960 50 D HN 0.016 nan 8.370 nan 0.000 0.509 51 L N 1.790 122.949 121.223 -0.107 0.000 2.780 51 L HA 0.082 4.422 4.340 -0.001 0.000 0.275 51 L C -0.589 176.161 176.870 -0.200 0.000 1.153 51 L CA 0.138 54.908 54.840 -0.117 0.000 0.993 51 L CB -0.574 41.398 42.059 -0.144 0.000 1.319 51 L HN -0.128 nan 8.230 nan 0.000 0.479 52 S N 5.292 120.907 115.700 -0.143 0.000 2.549 52 S HA 0.843 5.312 4.470 -0.001 0.000 0.297 52 S C -1.098 173.457 174.600 -0.075 0.000 1.115 52 S CA -0.329 57.753 58.200 -0.198 0.000 1.059 52 S CB 1.504 64.642 63.200 -0.103 0.000 1.046 52 S HN 0.622 nan 8.310 nan 0.000 0.506 53 Y N -0.944 119.381 120.300 0.042 0.000 2.702 53 Y HA 0.550 5.099 4.550 -0.001 0.000 0.336 53 Y C -1.398 174.546 175.900 0.074 0.000 1.203 53 Y CA -1.706 56.423 58.100 0.048 0.000 1.072 53 Y CB 0.514 39.002 38.460 0.047 0.000 1.327 53 Y HN 0.515 nan 8.280 nan 0.000 0.456 54 R N 2.899 123.626 120.500 0.378 0.000 2.198 54 R HA 0.358 4.697 4.340 -0.001 0.000 0.339 54 R C -1.024 175.449 176.300 0.289 0.000 1.020 54 R CA -0.426 55.813 56.100 0.232 0.000 0.864 54 R CB 0.959 31.291 30.300 0.053 0.000 1.105 54 R HN 0.848 nan 8.270 nan 0.000 0.463 55 W N 1.466 122.860 121.300 0.157 0.000 2.799 55 W HA 0.611 5.271 4.660 -0.000 0.000 0.349 55 W C -0.721 175.814 176.519 0.026 0.000 1.100 55 W CA -1.155 56.211 57.345 0.035 0.000 1.174 55 W CB 1.322 30.791 29.460 0.015 0.000 1.427 55 W HN 0.511 nan 8.180 nan 0.000 0.547 56 S N 0.443 116.189 115.700 0.077 0.000 5.452 56 S HA -0.046 4.424 4.470 -0.001 0.000 0.133 56 S C 1.778 176.436 174.600 0.097 0.000 1.088 56 S CA 1.126 59.222 58.200 -0.173 0.000 1.304 56 S CB -0.734 62.350 63.200 -0.194 0.000 2.087 56 S HN 0.878 nan 8.310 nan 0.000 0.718 57 C N 3.612 122.954 119.300 0.070 0.000 2.392 57 C HA 0.067 4.526 4.460 -0.001 0.000 0.276 57 C C 1.658 176.736 174.990 0.147 0.000 1.212 57 C CA 1.792 60.863 59.018 0.088 0.000 1.791 57 C CB -2.090 25.677 27.740 0.044 0.000 2.063 57 C HN 0.872 nan 8.230 nan 0.000 0.481 58 R N -0.134 120.476 120.500 0.182 0.000 3.989 58 R HA -0.242 4.097 4.340 -0.001 0.000 0.377 58 R C 0.419 176.766 176.300 0.079 0.000 1.158 58 R CA 1.526 57.710 56.100 0.140 0.000 1.035 58 R CB -2.349 28.049 30.300 0.162 0.000 1.557 58 R HN 0.930 nan 8.270 nan 0.000 0.551 59 M N -4.255 115.386 119.600 0.068 0.000 4.045 59 M HA 0.562 5.041 4.480 -0.001 0.000 0.498 59 M C 0.230 176.556 176.300 0.044 0.000 1.896 59 M CA 0.120 55.455 55.300 0.059 0.000 0.626 59 M CB 1.633 34.269 32.600 0.059 0.000 1.458 59 M HN 0.129 nan 8.290 nan 0.000 0.556 60 A N 0.882 123.720 122.820 0.029 0.000 2.511 60 A HA -0.164 4.156 4.320 -0.001 0.000 0.297 60 A C 0.546 178.137 177.584 0.012 0.000 1.476 60 A CA 1.599 53.644 52.037 0.013 0.000 0.757 60 A CB -1.579 17.431 19.000 0.015 0.000 1.072 60 A HN 0.992 nan 8.150 nan 0.000 0.413 61 I N -1.832 118.745 120.570 0.012 0.000 4.983 61 I HA 0.080 4.249 4.170 -0.001 0.000 0.346 61 I C 1.701 177.816 176.117 -0.003 0.000 1.261 61 I CA 1.092 62.397 61.300 0.008 0.000 1.406 61 I CB 0.439 38.449 38.000 0.016 0.000 1.529 61 I HN 0.941 nan 8.210 nan 0.000 0.524 62 C N 0.795 120.090 119.300 -0.008 0.000 2.504 62 C HA 0.615 5.075 4.460 -0.001 0.000 0.279 62 C C 1.781 176.745 174.990 -0.044 0.000 1.358 62 C CA 0.360 59.362 59.018 -0.026 0.000 1.747 62 C CB -0.993 26.730 27.740 -0.028 0.000 2.037 62 C HN 0.913 nan 8.230 nan 0.000 0.503 63 G N 1.307 110.085 108.800 -0.037 0.000 2.298 63 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.287 63 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.287 63 G C 0.701 175.555 174.900 -0.077 0.000 1.075 63 G CA 0.844 45.913 45.100 -0.052 0.000 0.960 63 G HN 0.917 nan 8.290 nan 0.000 0.502 64 S N -1.182 114.479 115.700 -0.064 0.000 2.427 64 S HA -0.004 4.465 4.470 -0.001 0.000 0.224 64 S C 2.403 176.972 174.600 -0.053 0.000 1.047 64 S CA 1.742 59.900 58.200 -0.070 0.000 0.953 64 S CB -0.315 62.857 63.200 -0.047 0.000 0.824 64 S HN 1.547 nan 8.310 nan 0.000 0.502 65 C N 2.833 122.113 119.300 -0.033 0.000 2.305 65 C HA 0.666 5.126 4.460 -0.001 0.000 0.361 65 C C 1.232 176.182 174.990 -0.067 0.000 1.312 65 C CA -1.212 57.779 59.018 -0.046 0.000 1.705 65 C CB -2.092 25.612 27.740 -0.061 0.000 1.882 65 C HN 0.453 nan 8.230 nan 0.000 0.587 66 G N 1.711 110.479 108.800 -0.055 0.000 2.398 66 G HA2 0.517 4.476 3.960 -0.001 0.000 0.246 66 G HA3 0.517 4.476 3.960 -0.001 0.000 0.246 66 G C -0.591 174.291 174.900 -0.029 0.000 1.289 66 G CA 0.180 45.256 45.100 -0.039 0.000 0.869 66 G HN 1.011 nan 8.290 nan 0.000 0.543 67 M N 1.123 120.712 119.600 -0.018 0.000 2.956 67 M HA 0.450 4.929 4.480 -0.001 0.000 0.272 67 M C -1.431 174.869 176.300 -0.000 0.000 1.132 67 M CA -1.058 54.240 55.300 -0.004 0.000 0.805 67 M CB 1.626 34.204 32.600 -0.035 0.000 1.639 67 M HN 0.223 nan 8.290 nan 0.000 0.520 68 M N 2.933 122.541 119.600 0.014 0.000 2.063 68 M HA 0.435 4.914 4.480 -0.001 0.000 0.348 68 M C -1.006 175.281 176.300 -0.022 0.000 1.180 68 M CA -0.493 54.819 55.300 0.021 0.000 1.059 68 M CB 0.586 33.217 32.600 0.051 0.000 1.544 68 M HN 0.546 nan 8.290 nan 0.000 0.447 69 V N 4.124 124.017 119.914 -0.036 0.000 2.294 69 V HA 0.249 4.369 4.120 -0.001 0.000 0.272 69 V C 1.031 177.121 176.094 -0.006 0.000 1.027 69 V CA -0.697 61.538 62.300 -0.107 0.000 0.823 69 V CB 0.403 32.102 31.823 -0.207 0.000 1.030 69 V HN 1.061 nan 8.190 nan 0.000 0.457 70 N N 4.575 123.284 118.700 0.015 0.000 2.705 70 N HA -0.271 4.468 4.740 -0.001 0.000 0.255 70 N C 0.538 176.108 175.510 0.100 0.000 1.008 70 N CA 0.970 54.071 53.050 0.085 0.000 0.742 70 N CB -0.592 38.024 38.487 0.215 0.000 0.906 70 N HN 1.018 nan 8.380 nan 0.000 0.541 71 N N -1.557 117.188 118.700 0.075 0.000 2.994 71 N HA -0.153 4.586 4.740 -0.001 0.000 0.246 71 N C -1.735 173.848 175.510 0.121 0.000 1.061 71 N CA 0.791 53.891 53.050 0.084 0.000 0.845 71 N CB -0.385 38.144 38.487 0.070 0.000 1.119 71 N HN 0.147 nan 8.380 nan 0.000 0.551 72 V N 0.698 120.686 119.914 0.124 0.000 2.686 72 V HA 0.509 4.628 4.120 -0.001 0.000 0.306 72 V C -2.251 173.899 176.094 0.092 0.000 1.065 72 V CA -1.325 61.065 62.300 0.150 0.000 0.894 72 V CB 2.015 33.932 31.823 0.156 0.000 1.004 72 V HN -0.091 nan 8.190 nan 0.000 0.424 73 P HA 0.346 nan 4.420 nan 0.000 0.271 73 P C -0.964 176.331 177.300 -0.009 0.000 1.233 73 P CA -0.000 63.117 63.100 0.029 0.000 0.764 73 P CB 0.501 32.200 31.700 -0.002 0.000 0.825 74 K N 2.503 122.894 120.400 -0.014 0.000 2.555 74 K HA 0.505 4.825 4.320 -0.001 0.000 0.279 74 K C -0.694 175.868 176.600 -0.063 0.000 0.986 74 K CA -1.034 55.229 56.287 -0.040 0.000 0.880 74 K CB 1.611 34.089 32.500 -0.037 0.000 1.474 74 K HN 0.262 nan 8.250 nan 0.000 0.433 75 L N 1.956 123.129 121.223 -0.082 0.000 2.265 75 L HA 0.256 4.596 4.340 -0.001 0.000 0.288 75 L C 1.351 178.125 176.870 -0.160 0.000 1.058 75 L CA -0.291 54.489 54.840 -0.100 0.000 0.809 75 L CB 1.315 43.324 42.059 -0.083 0.000 1.179 75 L HN 0.956 nan 8.230 nan 0.000 0.429 76 A N 2.598 125.312 122.820 -0.177 0.000 1.948 76 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 76 A C 2.093 179.501 177.584 -0.293 0.000 1.177 76 A CA 2.095 53.984 52.037 -0.247 0.000 0.636 76 A CB -0.872 17.967 19.000 -0.268 0.000 0.815 76 A HN 0.993 nan 8.150 nan 0.000 0.449 77 C N -2.292 116.872 119.300 -0.226 0.000 2.539 77 C HA 0.367 4.827 4.460 -0.001 0.000 0.271 77 C C 1.497 176.324 174.990 -0.273 0.000 1.412 77 C CA 0.704 59.596 59.018 -0.211 0.000 1.729 77 C CB -1.266 26.420 27.740 -0.090 0.000 1.739 77 C HN 0.515 nan 8.230 nan 0.000 0.570 78 K N 0.676 120.871 120.400 -0.342 0.000 2.676 78 K HA 0.205 4.525 4.320 -0.001 0.000 0.205 78 K C -0.678 175.549 176.600 -0.623 0.000 1.084 78 K CA 0.049 56.120 56.287 -0.361 0.000 1.057 78 K CB 0.404 32.851 32.500 -0.088 0.000 0.791 78 K HN 0.400 nan 8.250 nan 0.000 0.484 79 T N 0.884 114.924 114.554 -0.858 0.000 2.812 79 T HA 0.452 4.802 4.350 -0.001 0.000 0.282 79 T C -1.033 173.165 174.700 -0.836 0.000 0.990 79 T CA -0.387 61.345 62.100 -0.613 0.000 0.960 79 T CB 0.525 69.187 68.868 -0.343 0.000 0.948 79 T HN -0.015 nan 8.240 nan 0.000 0.438 80 F N 2.412 122.419 119.950 0.095 0.000 2.444 80 F HA 0.410 4.937 4.527 -0.001 0.000 0.342 80 F C 0.946 176.824 175.800 0.130 0.000 1.121 80 F CA -1.326 56.718 58.000 0.073 0.000 0.997 80 F CB 0.939 39.977 39.000 0.063 0.000 1.130 80 F HN 0.313 nan 8.300 nan 0.000 0.454 81 L N 2.662 123.972 121.223 0.146 0.000 2.351 81 L HA -0.191 4.149 4.340 -0.001 0.000 0.220 81 L C 2.620 179.488 176.870 -0.003 0.000 1.127 81 L CA 1.324 56.157 54.840 -0.012 0.000 0.786 81 L CB -0.934 40.954 42.059 -0.286 0.000 0.914 81 L HN 0.629 nan 8.230 nan 0.000 0.443 82 R N -0.570 120.025 120.500 0.159 0.000 2.159 82 R HA -0.165 4.174 4.340 -0.001 0.000 0.237 82 R C 0.770 177.123 176.300 0.088 0.000 1.131 82 R CA 1.820 58.017 56.100 0.161 0.000 0.982 82 R CB -0.588 29.811 30.300 0.165 0.000 0.868 82 R HN 0.350 nan 8.270 nan 0.000 0.453 83 D N -0.523 119.929 120.400 0.086 0.000 2.349 83 D HA 0.018 4.658 4.640 -0.001 0.000 0.214 83 D C -0.483 175.607 176.300 -0.350 0.000 1.063 83 D CA 0.383 54.311 54.000 -0.120 0.000 0.847 83 D CB 0.292 40.978 40.800 -0.189 0.000 0.933 83 D HN 0.279 nan 8.370 nan 0.000 0.513 84 Y N 0.990 121.253 120.300 -0.061 0.000 2.919 84 Y HA 0.165 4.714 4.550 -0.001 0.000 0.341 84 Y C 1.600 177.443 175.900 -0.096 0.000 1.045 84 Y CA -0.572 57.485 58.100 -0.073 0.000 1.218 84 Y CB 0.809 39.214 38.460 -0.092 0.000 1.137 84 Y HN -0.183 nan 8.280 nan 0.000 0.577 85 T N -3.928 110.634 114.554 0.014 0.000 3.021 85 T HA -0.028 4.321 4.350 -0.001 0.000 0.245 85 T C 0.821 175.543 174.700 0.036 0.000 1.028 85 T CA 0.600 62.713 62.100 0.021 0.000 1.139 85 T CB 0.049 68.934 68.868 0.028 0.000 0.884 85 T HN 0.203 nan 8.240 nan 0.000 0.457 86 D N 2.156 122.575 120.400 0.030 0.000 2.323 86 D HA 0.458 5.097 4.640 -0.001 0.000 0.239 86 D C 0.937 177.269 176.300 0.052 0.000 1.129 86 D CA 0.644 54.666 54.000 0.037 0.000 0.865 86 D CB -0.148 40.667 40.800 0.024 0.000 0.913 86 D HN 0.787 nan 8.370 nan 0.000 0.517 87 G N 0.236 109.075 108.800 0.065 0.000 2.402 87 G HA2 0.122 4.082 3.960 -0.001 0.000 0.666 87 G HA3 0.122 4.082 3.960 -0.001 0.000 0.666 87 G C -1.334 173.625 174.900 0.098 0.000 1.402 87 G CA -0.929 44.211 45.100 0.067 0.000 0.920 87 G HN 0.077 nan 8.290 nan 0.000 0.651 88 M N 1.313 120.926 119.600 0.022 0.000 2.238 88 M HA 0.614 5.094 4.480 -0.001 0.000 0.278 88 M C -1.223 175.008 176.300 -0.114 0.000 1.040 88 M CA -0.819 54.456 55.300 -0.041 0.000 0.969 88 M CB 1.694 34.202 32.600 -0.153 0.000 1.694 88 M HN 0.549 nan 8.290 nan 0.000 0.472 89 K N 4.566 124.905 120.400 -0.101 0.000 2.394 89 K HA 0.650 4.969 4.320 -0.001 0.000 0.260 89 K C -1.853 174.679 176.600 -0.112 0.000 0.967 89 K CA -0.576 55.638 56.287 -0.122 0.000 0.855 89 K CB 1.610 34.066 32.500 -0.074 0.000 1.101 89 K HN 0.578 nan 8.250 nan 0.000 0.433 90 V N 4.061 123.903 119.914 -0.121 0.000 2.398 90 V HA 0.402 4.522 4.120 -0.001 0.000 0.286 90 V C -0.414 175.653 176.094 -0.046 0.000 1.026 90 V CA -0.650 61.595 62.300 -0.092 0.000 0.868 90 V CB 1.413 33.175 31.823 -0.103 0.000 0.982 90 V HN 0.844 nan 8.190 nan 0.000 0.443 91 E N 1.983 122.172 120.200 -0.018 0.000 2.410 91 E HA 0.766 5.116 4.350 -0.001 0.000 0.269 91 E C -0.490 176.133 176.600 0.039 0.000 0.937 91 E CA -1.044 55.365 56.400 0.015 0.000 0.793 91 E CB 2.164 31.877 29.700 0.023 0.000 1.314 91 E HN 0.787 nan 8.360 nan 0.000 0.447 92 A N 0.966 123.825 122.820 0.066 0.000 2.448 92 A HA 0.141 4.460 4.320 -0.001 0.000 0.239 92 A C -0.105 177.548 177.584 0.114 0.000 1.080 92 A CA -0.279 51.811 52.037 0.089 0.000 0.779 92 A CB 0.042 19.110 19.000 0.113 0.000 1.026 92 A HN 0.502 nan 8.150 nan 0.000 0.499 93 L N 2.053 123.354 121.223 0.129 0.000 2.745 93 L HA 0.297 4.636 4.340 -0.001 0.000 0.273 93 L C 0.999 178.062 176.870 0.321 0.000 1.156 93 L CA 0.848 55.810 54.840 0.204 0.000 0.982 93 L CB -0.905 41.267 42.059 0.189 0.000 1.295 93 L HN 0.849 nan 8.230 nan 0.000 0.483 94 A N 4.709 127.671 122.820 0.236 0.000 2.536 94 A HA 0.098 4.417 4.320 -0.001 0.000 0.234 94 A C 1.031 178.731 177.584 0.194 0.000 1.076 94 A CA 0.761 52.917 52.037 0.198 0.000 0.769 94 A CB -0.360 18.725 19.000 0.141 0.000 1.020 94 A HN 1.016 nan 8.150 nan 0.000 0.508 95 N N -1.911 116.856 118.700 0.111 0.000 2.829 95 N HA -0.167 4.572 4.740 -0.001 0.000 0.250 95 N C -1.307 174.117 175.510 -0.143 0.000 1.090 95 N CA 0.869 53.925 53.050 0.010 0.000 0.781 95 N CB -1.254 37.253 38.487 0.034 0.000 1.124 95 N HN 0.484 nan 8.380 nan 0.000 0.559 96 F N 0.461 120.520 119.950 0.181 0.000 2.569 96 F HA 0.435 4.962 4.527 -0.001 0.000 0.312 96 F C -2.040 173.832 175.800 0.120 0.000 1.109 96 F CA -2.045 56.058 58.000 0.172 0.000 0.919 96 F CB 1.299 40.394 39.000 0.158 0.000 1.211 96 F HN -0.240 nan 8.300 nan 0.000 0.446 97 P HA 0.199 nan 4.420 nan 0.000 0.271 97 P C -0.350 177.070 177.300 0.201 0.000 1.226 97 P CA 0.159 63.378 63.100 0.199 0.000 0.765 97 P CB 0.789 32.592 31.700 0.171 0.000 0.835 98 I N 3.817 124.487 120.570 0.166 0.000 2.421 98 I HA -0.007 4.163 4.170 -0.001 0.000 0.291 98 I C 1.703 177.989 176.117 0.281 0.000 1.089 98 I CA -0.086 61.333 61.300 0.198 0.000 1.354 98 I CB 0.433 38.525 38.000 0.154 0.000 1.413 98 I HN 0.320 nan 8.210 nan 0.000 0.513 99 E N 5.388 125.714 120.200 0.210 0.000 2.028 99 E HA 0.040 4.390 4.350 -0.001 0.000 0.190 99 E C 0.760 177.445 176.600 0.142 0.000 0.984 99 E CA 0.969 57.470 56.400 0.169 0.000 0.800 99 E CB 0.256 30.010 29.700 0.090 0.000 0.758 99 E HN 0.485 nan 8.360 nan 0.000 0.448 100 R N 0.282 120.861 120.500 0.133 0.000 2.633 100 R HA 0.045 4.384 4.340 -0.001 0.000 0.255 100 R C -0.762 175.603 176.300 0.108 0.000 1.106 100 R CA -0.053 56.079 56.100 0.053 0.000 0.959 100 R CB 0.941 31.217 30.300 -0.039 0.000 1.259 100 R HN -0.148 nan 8.270 nan 0.000 0.453 101 D N 1.678 122.158 120.400 0.133 0.000 4.078 101 D HA -0.313 4.326 4.640 -0.001 0.000 0.196 101 D C 0.933 177.312 176.300 0.131 0.000 0.717 101 D CA 2.394 56.469 54.000 0.125 0.000 0.950 101 D CB -0.470 40.373 40.800 0.070 0.000 0.423 101 D HN 0.609 nan 8.370 nan 0.000 0.373 102 L N 0.351 121.645 121.223 0.118 0.000 2.728 102 L HA 0.262 4.601 4.340 -0.001 0.000 0.235 102 L C -0.098 176.831 176.870 0.099 0.000 1.197 102 L CA -0.263 54.646 54.840 0.114 0.000 0.992 102 L CB 0.364 42.500 42.059 0.129 0.000 1.263 102 L HN -0.048 nan 8.230 nan 0.000 0.484 103 V N 0.759 120.726 119.914 0.090 0.000 2.435 103 V HA 0.413 4.532 4.120 -0.001 0.000 0.290 103 V C 0.158 176.285 176.094 0.055 0.000 1.030 103 V CA -0.761 61.572 62.300 0.054 0.000 0.881 103 V CB 2.053 33.899 31.823 0.039 0.000 0.983 103 V HN 0.051 nan 8.190 nan 0.000 0.445 104 V N 0.864 120.779 119.914 0.001 0.000 2.864 104 V HA 0.652 4.772 4.120 -0.001 0.000 0.314 104 V C -0.473 175.601 176.094 -0.033 0.000 1.073 104 V CA -0.900 61.409 62.300 0.014 0.000 0.956 104 V CB 2.005 33.818 31.823 -0.018 0.000 1.023 104 V HN 0.770 nan 8.190 nan 0.000 0.435 105 D N 3.610 124.052 120.400 0.070 0.000 2.344 105 D HA 0.297 4.937 4.640 -0.001 0.000 0.253 105 D C 0.778 177.119 176.300 0.069 0.000 1.255 105 D CA -0.082 53.967 54.000 0.083 0.000 0.894 105 D CB 0.849 41.742 40.800 0.155 0.000 1.067 105 D HN 0.534 nan 8.370 nan 0.000 0.492 106 M N 2.471 122.037 119.600 -0.056 0.000 2.505 106 M HA 0.014 4.493 4.480 -0.001 0.000 0.230 106 M C 1.486 177.847 176.300 0.101 0.000 1.153 106 M CA 0.250 55.497 55.300 -0.088 0.000 0.997 106 M CB -0.695 31.753 32.600 -0.254 0.000 1.606 106 M HN 0.312 nan 8.290 nan 0.000 0.481 107 T N -0.677 113.967 114.554 0.149 0.000 2.684 107 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 107 T C 1.760 176.605 174.700 0.241 0.000 1.036 107 T CA 1.984 64.180 62.100 0.159 0.000 1.148 107 T CB -0.425 68.531 68.868 0.147 0.000 0.863 107 T HN 0.441 nan 8.240 nan 0.000 0.436 108 H N 0.441 119.671 119.070 0.267 0.000 2.352 108 H HA -0.028 4.528 4.556 -0.001 0.000 0.299 108 H C 1.840 177.364 175.328 0.327 0.000 1.097 108 H CA 1.593 57.818 56.048 0.295 0.000 1.311 108 H CB -0.604 29.377 29.762 0.365 0.000 1.377 108 H HN 0.481 nan 8.280 nan 0.000 0.504 109 F N 0.114 120.146 119.950 0.136 0.000 2.069 109 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 109 F C 1.907 177.625 175.800 -0.137 0.000 1.113 109 F CA 1.037 58.971 58.000 -0.110 0.000 1.214 109 F CB -0.046 38.833 39.000 -0.203 0.000 0.978 109 F HN 0.117 nan 8.300 nan 0.000 0.474 110 I N 1.086 121.839 120.570 0.305 0.000 2.099 110 I HA -0.299 3.871 4.170 -0.001 0.000 0.239 110 I C 2.268 178.447 176.117 0.104 0.000 1.066 110 I CA 1.718 63.094 61.300 0.126 0.000 1.324 110 I CB -1.660 36.345 38.000 0.008 0.000 1.037 110 I HN 0.308 nan 8.210 nan 0.000 0.401 111 E N 0.735 120.974 120.200 0.064 0.000 2.085 111 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 111 E C 2.336 178.929 176.600 -0.010 0.000 0.994 111 E CA 1.738 58.153 56.400 0.026 0.000 0.801 111 E CB -0.090 29.627 29.700 0.029 0.000 0.743 111 E HN 0.382 nan 8.360 nan 0.000 0.453 112 S N 0.829 116.484 115.700 -0.075 0.000 2.368 112 S HA -0.150 4.319 4.470 -0.001 0.000 0.225 112 S C 1.874 176.462 174.600 -0.020 0.000 1.030 112 S CA 0.693 58.828 58.200 -0.108 0.000 0.999 112 S CB -0.172 62.907 63.200 -0.201 0.000 0.844 112 S HN 0.111 nan 8.310 nan 0.000 0.459 113 L N 1.969 123.232 121.223 0.067 0.000 2.056 113 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 113 L C 2.191 179.095 176.870 0.057 0.000 1.078 113 L CA 1.720 56.629 54.840 0.116 0.000 0.749 113 L CB -0.677 41.542 42.059 0.268 0.000 0.901 113 L HN 0.296 nan 8.230 nan 0.000 0.433 114 E N -0.670 119.559 120.200 0.048 0.000 2.028 114 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 114 E C 2.175 178.775 176.600 0.000 0.000 0.988 114 E CA 1.040 57.460 56.400 0.034 0.000 0.799 114 E CB -0.434 29.293 29.700 0.044 0.000 0.755 114 E HN 0.547 nan 8.360 nan 0.000 0.447 115 A N 1.897 124.718 122.820 0.001 0.000 2.023 115 A HA -0.226 4.093 4.320 -0.001 0.000 0.223 115 A C 2.023 179.585 177.584 -0.037 0.000 1.180 115 A CA 1.541 53.572 52.037 -0.010 0.000 0.659 115 A CB -0.666 18.330 19.000 -0.008 0.000 0.817 115 A HN 0.208 nan 8.150 nan 0.000 0.466 116 I N -1.590 118.946 120.570 -0.057 0.000 3.684 116 I HA 0.044 4.214 4.170 -0.001 0.000 0.304 116 I C 0.167 176.165 176.117 -0.198 0.000 1.278 116 I CA 0.332 61.579 61.300 -0.089 0.000 1.272 116 I CB -1.672 36.293 38.000 -0.058 0.000 1.029 116 I HN 0.307 nan 8.210 nan 0.000 0.458 117 K N 1.592 121.835 120.400 -0.262 0.000 3.974 117 K HA -0.121 4.198 4.320 -0.001 0.000 0.280 117 K C -2.279 173.723 176.600 -0.997 0.000 0.949 117 K CA -0.067 55.840 56.287 -0.633 0.000 0.817 117 K CB -1.110 31.073 32.500 -0.529 0.000 1.535 117 K HN 0.277 nan 8.250 nan 0.000 0.444 118 P HA 0.075 nan 4.420 nan 0.000 0.266 118 P C -1.137 175.644 177.300 -0.865 0.000 1.586 118 P CA 0.232 62.963 63.100 -0.614 0.000 1.088 118 P CB -0.211 31.486 31.700 -0.004 0.000 1.584 119 Y N 0.889 120.434 120.300 -1.259 0.000 2.889 119 Y HA 0.310 4.859 4.550 -0.001 0.000 0.379 119 Y C -0.717 174.791 175.900 -0.654 0.000 1.179 119 Y CA -1.774 55.835 58.100 -0.818 0.000 1.178 119 Y CB -0.134 38.138 38.460 -0.313 0.000 1.460 119 Y HN -0.073 nan 8.280 nan 0.000 0.472 120 I N 3.001 123.575 120.570 0.007 0.000 2.836 120 I HA 0.259 4.429 4.170 -0.001 0.000 0.285 120 I C 0.029 176.216 176.117 0.117 0.000 1.174 120 I CA 0.020 61.344 61.300 0.040 0.000 1.405 120 I CB 0.315 38.348 38.000 0.055 0.000 1.385 120 I HN 0.615 nan 8.210 nan 0.000 0.594 121 I N 2.826 123.436 120.570 0.066 0.000 2.627 121 I HA 0.359 4.528 4.170 -0.001 0.000 0.288 121 I C 0.437 176.604 176.117 0.084 0.000 1.202 121 I CA -0.186 61.168 61.300 0.089 0.000 1.050 121 I CB 1.852 39.907 38.000 0.091 0.000 1.264 121 I HN 0.785 nan 8.210 nan 0.000 0.429 122 G N 4.359 113.210 108.800 0.084 0.000 2.253 122 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.209 122 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.209 122 G C 0.112 175.090 174.900 0.130 0.000 0.997 122 G CA -0.486 44.685 45.100 0.119 0.000 0.640 122 G HN 0.517 nan 8.290 nan 0.000 0.496 123 N N 1.467 120.226 118.700 0.098 0.000 2.437 123 N HA 0.453 5.192 4.740 -0.001 0.000 0.243 123 N C 1.638 177.177 175.510 0.049 0.000 1.041 123 N CA 0.598 53.700 53.050 0.087 0.000 0.940 123 N CB 1.328 39.847 38.487 0.054 0.000 1.133 123 N HN 0.399 nan 8.380 nan 0.000 0.506 124 S N 2.648 118.375 115.700 0.044 0.000 2.428 124 S HA -0.052 4.417 4.470 -0.001 0.000 0.230 124 S C 1.044 175.655 174.600 0.019 0.000 1.014 124 S CA 0.031 58.245 58.200 0.024 0.000 0.957 124 S CB 0.056 63.268 63.200 0.019 0.000 0.784 124 S HN 0.603 nan 8.310 nan 0.000 0.499 125 R N 3.344 123.859 120.500 0.025 0.000 2.504 125 R HA -0.054 4.285 4.340 -0.001 0.000 0.302 125 R C 0.028 176.335 176.300 0.012 0.000 0.893 125 R CA 0.885 56.997 56.100 0.019 0.000 1.138 125 R CB -0.209 30.106 30.300 0.024 0.000 0.880 125 R HN 0.559 nan 8.270 nan 0.000 0.415 126 T N 1.618 116.177 114.554 0.008 0.000 2.754 126 T HA 0.328 4.677 4.350 -0.001 0.000 0.286 126 T C 1.507 176.209 174.700 0.004 0.000 0.997 126 T CA -0.418 61.685 62.100 0.004 0.000 0.982 126 T CB 1.384 70.254 68.868 0.002 0.000 1.027 126 T HN 0.619 nan 8.240 nan 0.000 0.529 127 A N 1.378 124.199 122.820 0.002 0.000 1.858 127 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 127 A C 1.946 179.532 177.584 0.003 0.000 1.190 127 A CA 1.648 53.687 52.037 0.002 0.000 0.617 127 A CB -1.179 17.820 19.000 -0.000 0.000 0.827 127 A HN 0.991 nan 8.150 nan 0.000 0.443 128 D N -0.165 120.237 120.400 0.002 0.000 2.420 128 D HA -0.181 4.459 4.640 -0.001 0.000 0.233 128 D C 1.343 177.646 176.300 0.004 0.000 1.017 128 D CA 0.977 54.979 54.000 0.003 0.000 0.951 128 D CB -0.383 40.418 40.800 0.002 0.000 0.877 128 D HN 0.719 nan 8.370 nan 0.000 0.528 129 Q N 0.185 119.989 119.800 0.006 0.000 2.373 129 Q HA 0.311 4.651 4.340 -0.001 0.000 0.210 129 Q C 1.238 177.244 176.000 0.008 0.000 0.913 129 Q CA 0.616 56.423 55.803 0.008 0.000 0.911 129 Q CB 1.051 29.794 28.738 0.009 0.000 1.040 129 Q HN 0.409 nan 8.270 nan 0.000 0.521 130 G N 0.986 109.791 108.800 0.008 0.000 2.280 130 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.277 130 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.277 130 G C -0.716 174.190 174.900 0.010 0.000 1.288 130 G CA -0.453 44.653 45.100 0.009 0.000 1.075 130 G HN 0.150 nan 8.290 nan 0.000 0.480 131 T N -0.588 113.972 114.554 0.011 0.000 2.824 131 T HA 0.608 4.958 4.350 -0.001 0.000 0.280 131 T C 0.032 174.741 174.700 0.015 0.000 0.995 131 T CA -0.734 61.373 62.100 0.013 0.000 1.009 131 T CB 1.428 70.304 68.868 0.012 0.000 0.955 131 T HN 0.652 nan 8.240 nan 0.000 0.452 132 N N 2.824 121.533 118.700 0.015 0.000 2.411 132 N HA 0.010 4.750 4.740 -0.001 0.000 0.261 132 N C -0.023 175.498 175.510 0.018 0.000 1.248 132 N CA -0.068 52.992 53.050 0.016 0.000 0.885 132 N CB 0.392 38.885 38.487 0.010 0.000 1.062 132 N HN 0.566 nan 8.380 nan 0.000 0.471 133 I N 2.398 122.980 120.570 0.020 0.000 2.460 133 I HA -0.048 4.121 4.170 -0.001 0.000 0.297 133 I C 0.837 176.969 176.117 0.025 0.000 1.139 133 I CA 0.587 61.900 61.300 0.021 0.000 1.340 133 I CB -0.546 37.467 38.000 0.021 0.000 1.444 133 I HN 0.405 nan 8.210 nan 0.000 0.557 134 Q N 6.012 125.829 119.800 0.028 0.000 2.456 134 Q HA 0.233 4.572 4.340 -0.001 0.000 0.252 134 Q C 0.172 176.195 176.000 0.039 0.000 1.042 134 Q CA -0.586 55.240 55.803 0.038 0.000 0.766 134 Q CB 0.950 29.718 28.738 0.050 0.000 1.196 134 Q HN 0.767 nan 8.270 nan 0.000 0.504 135 T N 1.073 115.648 114.554 0.035 0.000 2.785 135 T HA 0.060 4.410 4.350 -0.001 0.000 0.341 135 T C -1.484 173.235 174.700 0.032 0.000 1.093 135 T CA -0.780 61.338 62.100 0.030 0.000 1.103 135 T CB 0.295 69.180 68.868 0.028 0.000 1.011 135 T HN 0.452 nan 8.240 nan 0.000 0.549 136 P HA -0.023 nan 4.420 nan 0.000 0.217 136 P C 1.650 178.960 177.300 0.016 0.000 1.151 136 P CA 1.339 64.449 63.100 0.017 0.000 0.828 136 P CB -0.394 31.313 31.700 0.012 0.000 0.788 137 A N 0.188 123.020 122.820 0.019 0.000 2.024 137 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 137 A C 2.320 179.925 177.584 0.035 0.000 1.164 137 A CA 1.593 53.642 52.037 0.021 0.000 0.643 137 A CB -1.226 17.787 19.000 0.022 0.000 0.806 137 A HN 0.256 nan 8.150 nan 0.000 0.451 138 Q N -1.772 118.058 119.800 0.050 0.000 2.163 138 Q HA 0.069 4.409 4.340 -0.001 0.000 0.198 138 Q C 2.146 178.225 176.000 0.133 0.000 0.954 138 Q CA 1.102 56.957 55.803 0.087 0.000 0.851 138 Q CB -0.141 28.649 28.738 0.086 0.000 0.928 138 Q HN 0.776 nan 8.270 nan 0.000 0.459 139 M N 0.348 119.991 119.600 0.071 0.000 2.229 139 M HA -0.117 4.363 4.480 -0.001 0.000 0.264 139 M C 2.044 178.179 176.300 -0.275 0.000 1.063 139 M CA 1.309 56.555 55.300 -0.090 0.000 1.114 139 M CB -0.051 32.456 32.600 -0.156 0.000 1.387 139 M HN 0.234 nan 8.290 nan 0.000 0.420 140 A N 0.960 123.731 122.820 -0.081 0.000 1.958 140 A HA -0.255 4.065 4.320 -0.001 0.000 0.221 140 A C 2.001 179.551 177.584 -0.056 0.000 1.178 140 A CA 2.172 54.170 52.037 -0.066 0.000 0.642 140 A CB -0.724 18.260 19.000 -0.027 0.000 0.816 140 A HN 0.609 nan 8.150 nan 0.000 0.453 141 K N -1.677 118.742 120.400 0.031 0.000 2.113 141 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 141 K C 1.515 178.223 176.600 0.180 0.000 1.047 141 K CA 1.986 58.345 56.287 0.120 0.000 0.928 141 K CB -0.329 32.271 32.500 0.167 0.000 0.716 141 K HN 0.953 nan 8.250 nan 0.000 0.446 142 Y N -3.835 116.489 120.300 0.040 0.000 2.527 142 Y HA 0.258 4.808 4.550 -0.001 0.000 0.247 142 Y C 1.794 177.731 175.900 0.063 0.000 1.138 142 Y CA -0.547 57.605 58.100 0.087 0.000 1.228 142 Y CB -0.347 38.090 38.460 -0.039 0.000 1.252 142 Y HN -0.039 nan 8.280 nan 0.000 0.531 143 H N 2.081 120.730 119.070 -0.701 0.000 2.257 143 H HA -0.255 4.301 4.556 -0.001 0.000 0.292 143 H C 2.027 177.166 175.328 -0.314 0.000 1.075 143 H CA 2.682 58.393 56.048 -0.562 0.000 1.212 143 H CB -0.474 29.023 29.762 -0.442 0.000 1.354 143 H HN 0.632 nan 8.280 nan 0.000 0.497 144 Q N -0.421 119.260 119.800 -0.198 0.000 2.197 144 Q HA -0.207 4.133 4.340 -0.001 0.000 0.211 144 Q C 1.986 177.840 176.000 -0.243 0.000 0.993 144 Q CA 2.255 57.866 55.803 -0.321 0.000 0.883 144 Q CB -0.296 28.108 28.738 -0.557 0.000 0.916 144 Q HN 0.392 nan 8.270 nan 0.000 0.418 145 F N -0.040 119.924 119.950 0.024 0.000 2.802 145 F HA 0.028 4.554 4.527 -0.001 0.000 0.300 145 F C 2.261 178.077 175.800 0.026 0.000 1.168 145 F CA 0.835 58.853 58.000 0.029 0.000 1.433 145 F CB -0.044 38.965 39.000 0.014 0.000 1.115 145 F HN 0.155 nan 8.300 nan 0.000 0.582 146 S N -1.228 114.571 115.700 0.165 0.000 2.548 146 S HA 0.151 4.620 4.470 -0.001 0.000 0.215 146 S C 1.953 176.603 174.600 0.082 0.000 0.976 146 S CA 0.361 58.622 58.200 0.101 0.000 0.908 146 S CB -0.356 62.880 63.200 0.062 0.000 0.781 146 S HN 0.258 nan 8.310 nan 0.000 0.519 147 G N 0.834 109.688 108.800 0.090 0.000 3.181 147 G HA2 0.132 4.092 3.960 -0.001 0.000 0.219 147 G HA3 0.132 4.092 3.960 -0.001 0.000 0.219 147 G C 0.345 175.285 174.900 0.066 0.000 1.182 147 G CA -0.210 44.933 45.100 0.071 0.000 0.791 147 G HN 0.600 nan 8.290 nan 0.000 0.537 148 C N 1.766 121.117 119.300 0.085 0.000 2.627 148 C HA 0.351 4.811 4.460 -0.001 0.000 0.404 148 C C 1.792 176.823 174.990 0.067 0.000 1.340 148 C CA -0.981 58.090 59.018 0.088 0.000 1.758 148 C CB -1.245 26.569 27.740 0.123 0.000 2.501 148 C HN 0.548 nan 8.230 nan 0.000 0.588 149 I N 3.104 123.702 120.570 0.046 0.000 3.812 149 I HA 0.265 4.434 4.170 -0.001 0.000 0.319 149 I C 0.487 176.599 176.117 -0.009 0.000 1.353 149 I CA -0.110 61.199 61.300 0.014 0.000 1.170 149 I CB -0.855 37.145 38.000 -0.001 0.000 1.057 149 I HN 0.726 nan 8.210 nan 0.000 0.411 150 N N 1.192 119.915 118.700 0.039 0.000 2.708 150 N HA -0.233 4.506 4.740 -0.001 0.000 0.251 150 N C 1.132 176.586 175.510 -0.094 0.000 1.017 150 N CA 1.268 54.314 53.050 -0.007 0.000 0.742 150 N CB -2.063 36.263 38.487 -0.268 0.000 0.943 150 N HN 0.895 nan 8.380 nan 0.000 0.539 151 C N -3.524 115.791 119.300 0.026 0.000 2.533 151 C HA 0.505 4.964 4.460 -0.001 0.000 0.272 151 C C 1.847 176.877 174.990 0.066 0.000 1.371 151 C CA 0.500 59.510 59.018 -0.014 0.000 1.758 151 C CB -0.637 27.097 27.740 -0.010 0.000 1.972 151 C HN 0.911 nan 8.230 nan 0.000 0.522 152 G N 1.413 110.353 108.800 0.234 0.000 2.176 152 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.252 152 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.252 152 G C 0.470 175.529 174.900 0.265 0.000 1.024 152 G CA 0.566 45.839 45.100 0.287 0.000 0.755 152 G HN 0.621 nan 8.290 nan 0.000 0.507 153 L N -0.082 121.237 121.223 0.160 0.000 2.217 153 L HA -0.091 4.249 4.340 -0.001 0.000 0.211 153 L C 3.280 180.208 176.870 0.098 0.000 1.107 153 L CA 1.693 56.597 54.840 0.107 0.000 0.783 153 L CB -0.648 41.424 42.059 0.022 0.000 0.919 153 L HN 0.730 nan 8.230 nan 0.000 0.442 154 C N -2.253 117.118 119.300 0.119 0.000 2.422 154 C HA -0.152 4.307 4.460 -0.001 0.000 0.279 154 C C 2.443 177.438 174.990 0.008 0.000 1.305 154 C CA -0.193 58.854 59.018 0.047 0.000 1.757 154 C CB -1.527 26.235 27.740 0.037 0.000 1.962 154 C HN 0.414 nan 8.230 nan 0.000 0.499 155 Y N 1.898 122.098 120.300 -0.167 0.000 2.509 155 Y HA 0.225 4.774 4.550 -0.001 0.000 0.293 155 Y C 2.649 178.420 175.900 -0.215 0.000 1.133 155 Y CA 0.918 58.778 58.100 -0.400 0.000 1.283 155 Y CB -0.627 37.463 38.460 -0.617 0.000 1.001 155 Y HN 0.414 nan 8.280 nan 0.000 0.555 156 A N -1.188 121.714 122.820 0.137 0.000 2.267 156 A HA 0.449 4.769 4.320 -0.001 0.000 0.213 156 A C 2.118 179.790 177.584 0.148 0.000 1.192 156 A CA 0.747 52.872 52.037 0.147 0.000 0.851 156 A CB -0.455 18.674 19.000 0.216 0.000 0.881 156 A HN 0.254 nan 8.150 nan 0.000 0.494 157 A N -1.335 121.557 122.820 0.120 0.000 1.997 157 A HA 0.160 4.480 4.320 -0.001 0.000 0.212 157 A C 1.188 178.937 177.584 0.275 0.000 1.178 157 A CA 0.592 52.762 52.037 0.222 0.000 0.698 157 A CB -0.785 18.195 19.000 -0.032 0.000 0.842 157 A HN 0.551 nan 8.150 nan 0.000 0.458 158 C N 1.261 120.646 119.300 0.142 0.000 2.629 158 C HA 0.428 4.887 4.460 -0.001 0.000 0.410 158 C C -1.093 174.000 174.990 0.171 0.000 1.339 158 C CA -1.162 57.951 59.018 0.158 0.000 1.810 158 C CB 0.505 28.326 27.740 0.135 0.000 2.549 158 C HN 0.390 nan 8.230 nan 0.000 0.589 159 P HA -0.050 nan 4.420 nan 0.000 0.221 159 P C 1.402 178.743 177.300 0.069 0.000 1.155 159 P CA 0.985 64.137 63.100 0.086 0.000 0.812 159 P CB 0.046 31.774 31.700 0.047 0.000 0.801 160 Q N -1.129 118.706 119.800 0.058 0.000 2.079 160 Q HA -0.124 4.216 4.340 -0.001 0.000 0.200 160 Q C 2.037 178.077 176.000 0.066 0.000 0.974 160 Q CA 1.313 57.099 55.803 -0.028 0.000 0.840 160 Q CB -1.259 27.360 28.738 -0.199 0.000 0.898 160 Q HN 0.296 nan 8.270 nan 0.000 0.430 161 F N 1.167 121.201 119.950 0.139 0.000 2.216 161 F HA -0.085 4.442 4.527 -0.001 0.000 0.300 161 F C 2.005 177.827 175.800 0.036 0.000 1.085 161 F CA 1.512 59.638 58.000 0.210 0.000 1.326 161 F CB -0.210 38.840 39.000 0.083 0.000 1.027 161 F HN 0.121 nan 8.300 nan 0.000 0.497 162 G N -0.107 108.787 108.800 0.156 0.000 2.534 162 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.217 162 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.217 162 G C 1.567 176.448 174.900 -0.032 0.000 1.128 162 G CA 0.796 45.925 45.100 0.049 0.000 0.784 162 G HN 0.424 nan 8.290 nan 0.000 0.542 163 L N -0.573 120.625 121.223 -0.042 0.000 2.253 163 L HA 0.222 4.561 4.340 -0.001 0.000 0.205 163 L C 0.843 177.651 176.870 -0.102 0.000 1.078 163 L CA 0.311 55.112 54.840 -0.064 0.000 0.805 163 L CB 0.155 42.181 42.059 -0.055 0.000 0.963 163 L HN 0.140 nan 8.230 nan 0.000 0.459 164 N N -0.083 118.535 118.700 -0.137 0.000 2.804 164 N HA 0.211 4.951 4.740 -0.001 0.000 0.251 164 N C -2.197 173.138 175.510 -0.290 0.000 1.250 164 N CA -1.984 50.971 53.050 -0.157 0.000 0.820 164 N CB 1.198 39.618 38.487 -0.113 0.000 1.156 164 N HN -0.219 nan 8.380 nan 0.000 0.512 165 P HA -0.083 nan 4.420 nan 0.000 0.224 165 P C 0.288 177.217 177.300 -0.617 0.000 1.142 165 P CA 0.976 63.653 63.100 -0.705 0.000 0.778 165 P CB 0.342 31.756 31.700 -0.477 0.000 0.764 166 E N -1.754 118.297 120.200 -0.248 0.000 2.465 166 E HA 0.036 4.386 4.350 -0.001 0.000 0.191 166 E C 0.255 176.960 176.600 0.174 0.000 1.053 166 E CA -0.256 56.135 56.400 -0.014 0.000 0.869 166 E CB -0.401 29.310 29.700 0.019 0.000 0.977 166 E HN 0.242 nan 8.360 nan 0.000 0.483 167 F N 2.554 122.448 119.950 -0.093 0.000 2.506 167 F HA 0.042 4.569 4.527 -0.001 0.000 0.371 167 F C 1.563 177.531 175.800 0.280 0.000 1.078 167 F CA -1.206 56.819 58.000 0.040 0.000 1.195 167 F CB 0.283 39.269 39.000 -0.023 0.000 1.099 167 F HN -0.088 nan 8.300 nan 0.000 0.548 168 I N 3.483 124.084 120.570 0.052 0.000 2.335 168 I HA 0.141 4.310 4.170 -0.001 0.000 0.251 168 I C 0.987 176.938 176.117 -0.276 0.000 1.129 168 I CA 0.966 62.224 61.300 -0.070 0.000 1.402 168 I CB -1.063 36.903 38.000 -0.056 0.000 1.069 168 I HN 0.811 nan 8.210 nan 0.000 0.424 169 G N 0.910 109.053 108.800 -1.095 0.000 2.587 169 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.686 169 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.686 169 G C -2.278 172.081 174.900 -0.901 0.000 1.236 169 G CA -0.304 43.981 45.100 -1.358 0.000 0.820 169 G HN 0.088 nan 8.290 nan 0.000 0.645 170 P HA -0.067 nan 4.420 nan 0.000 0.212 170 P C 2.201 179.408 177.300 -0.155 0.000 1.180 170 P CA 2.785 65.669 63.100 -0.361 0.000 0.906 170 P CB -0.179 31.342 31.700 -0.298 0.000 0.782 171 A N 1.008 123.839 122.820 0.018 0.000 1.869 171 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 171 A C 2.582 180.173 177.584 0.011 0.000 1.203 171 A CA 3.243 55.327 52.037 0.078 0.000 0.638 171 A CB -1.810 17.236 19.000 0.076 0.000 0.831 171 A HN 0.266 nan 8.150 nan 0.000 0.450 172 A N -0.001 122.797 122.820 -0.035 0.000 1.881 172 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 172 A C 2.131 179.685 177.584 -0.050 0.000 1.215 172 A CA 2.064 54.071 52.037 -0.050 0.000 0.648 172 A CB -0.934 18.012 19.000 -0.090 0.000 0.832 172 A HN 0.610 nan 8.150 nan 0.000 0.455 173 I N -0.525 119.983 120.570 -0.103 0.000 2.361 173 I HA -0.218 3.952 4.170 -0.001 0.000 0.251 173 I C 2.475 178.544 176.117 -0.081 0.000 1.133 173 I CA 1.658 62.896 61.300 -0.104 0.000 1.413 173 I CB -0.842 37.067 38.000 -0.152 0.000 1.073 173 I HN 0.300 nan 8.210 nan 0.000 0.424 174 T N 1.282 115.798 114.554 -0.063 0.000 2.737 174 T HA -0.138 4.211 4.350 -0.001 0.000 0.265 174 T C 1.902 176.604 174.700 0.004 0.000 1.038 174 T CA 1.082 63.154 62.100 -0.047 0.000 1.144 174 T CB -0.320 68.574 68.868 0.042 0.000 0.866 174 T HN 0.120 nan 8.240 nan 0.000 0.434 175 L N 1.495 122.747 121.223 0.047 0.000 1.970 175 L HA -0.035 4.304 4.340 -0.001 0.000 0.212 175 L C 2.783 179.718 176.870 0.109 0.000 1.071 175 L CA 2.022 56.914 54.840 0.088 0.000 0.751 175 L CB -1.215 40.922 42.059 0.130 0.000 0.889 175 L HN 0.266 nan 8.230 nan 0.000 0.432 176 A N -1.387 121.482 122.820 0.082 0.000 1.884 176 A HA -0.383 3.937 4.320 -0.001 0.000 0.219 176 A C 2.336 179.969 177.584 0.082 0.000 1.197 176 A CA 2.309 54.389 52.037 0.072 0.000 0.637 176 A CB -1.185 17.819 19.000 0.005 0.000 0.827 176 A HN 0.706 nan 8.150 nan 0.000 0.450 177 H N -0.202 118.802 119.070 -0.111 0.000 2.387 177 H HA -0.099 4.457 4.556 -0.001 0.000 0.299 177 H C 2.158 177.404 175.328 -0.136 0.000 1.090 177 H CA 1.804 57.741 56.048 -0.184 0.000 1.332 177 H CB -0.234 29.297 29.762 -0.384 0.000 1.386 177 H HN 0.428 nan 8.280 nan 0.000 0.516 178 R N -0.254 120.160 120.500 -0.144 0.000 2.103 178 R HA -0.195 4.144 4.340 -0.001 0.000 0.242 178 R C 1.492 177.611 176.300 -0.303 0.000 1.142 178 R CA 1.910 57.909 56.100 -0.168 0.000 0.960 178 R CB -0.742 29.463 30.300 -0.158 0.000 0.858 178 R HN 0.423 nan 8.270 nan 0.000 0.439 179 Y N 0.937 121.158 120.300 -0.131 0.000 2.269 179 Y HA 0.016 4.566 4.550 -0.001 0.000 0.294 179 Y C 2.320 178.114 175.900 -0.175 0.000 1.120 179 Y CA 1.144 59.136 58.100 -0.181 0.000 1.159 179 Y CB -0.361 38.013 38.460 -0.144 0.000 1.024 179 Y HN 0.156 nan 8.280 nan 0.000 0.532 180 N N 0.268 118.990 118.700 0.037 0.000 2.205 180 N HA -0.162 4.577 4.740 -0.001 0.000 0.186 180 N C 1.461 176.952 175.510 -0.031 0.000 1.015 180 N CA 1.291 54.352 53.050 0.018 0.000 0.862 180 N CB -0.131 38.397 38.487 0.068 0.000 0.986 180 N HN 0.431 nan 8.380 nan 0.000 0.429 181 E N 0.714 120.853 120.200 -0.102 0.000 2.230 181 E HA -0.056 4.294 4.350 -0.001 0.000 0.192 181 E C 0.047 176.564 176.600 -0.138 0.000 0.987 181 E CA 0.074 56.418 56.400 -0.094 0.000 0.841 181 E CB -0.333 29.283 29.700 -0.140 0.000 0.783 181 E HN 0.252 nan 8.360 nan 0.000 0.481 182 D N 1.805 121.972 120.400 -0.388 0.000 2.383 182 D HA -0.071 4.569 4.640 -0.001 0.000 0.275 182 D C 1.123 177.251 176.300 -0.287 0.000 1.344 182 D CA 0.173 53.802 54.000 -0.618 0.000 0.984 182 D CB 0.397 40.736 40.800 -0.768 0.000 1.104 182 D HN -0.042 nan 8.370 nan 0.000 0.524 183 S N 3.775 119.381 115.700 -0.158 0.000 2.520 183 S HA -0.184 4.286 4.470 -0.001 0.000 0.249 183 S C 1.349 175.848 174.600 -0.168 0.000 0.983 183 S CA 0.689 58.824 58.200 -0.109 0.000 0.958 183 S CB -0.054 63.136 63.200 -0.018 0.000 0.750 183 S HN 0.532 nan 8.310 nan 0.000 0.527 184 R N 0.919 121.306 120.500 -0.188 0.000 2.334 184 R HA 0.268 4.607 4.340 -0.001 0.000 0.216 184 R C 0.138 176.281 176.300 -0.262 0.000 0.905 184 R CA 0.226 56.214 56.100 -0.186 0.000 1.064 184 R CB 0.072 30.315 30.300 -0.096 0.000 1.046 184 R HN 0.546 nan 8.270 nan 0.000 0.508 185 D N -0.209 120.008 120.400 -0.306 0.000 2.185 185 D HA 0.072 4.711 4.640 -0.001 0.000 0.247 185 D C -0.290 175.793 176.300 -0.362 0.000 1.027 185 D CA -0.298 53.569 54.000 -0.221 0.000 0.861 185 D CB 1.071 41.828 40.800 -0.071 0.000 1.202 185 D HN 0.111 nan 8.370 nan 0.000 0.453 186 H N 1.832 120.907 119.070 0.008 0.000 2.750 186 H HA 0.281 4.836 4.556 -0.001 0.000 0.239 186 H C 0.496 175.826 175.328 0.005 0.000 1.210 186 H CA -0.223 55.829 56.048 0.007 0.000 0.936 186 H CB 1.148 30.915 29.762 0.009 0.000 2.074 186 H HN 0.549 nan 8.280 nan 0.000 0.622 187 G N 1.087 109.935 108.800 0.079 0.000 4.044 187 G HA2 0.008 3.967 3.960 -0.001 0.000 0.297 187 G HA3 0.008 3.967 3.960 -0.001 0.000 0.297 187 G C 1.459 176.367 174.900 0.013 0.000 1.101 187 G CA -0.463 44.660 45.100 0.038 0.000 0.884 187 G HN 0.138 nan 8.290 nan 0.000 0.538 188 K N 1.724 122.146 120.400 0.037 0.000 2.034 188 K HA -0.222 4.098 4.320 -0.001 0.000 0.214 188 K C 1.942 178.553 176.600 0.019 0.000 1.051 188 K CA 1.314 57.619 56.287 0.029 0.000 0.931 188 K CB -0.433 32.097 32.500 0.050 0.000 0.715 188 K HN 0.267 nan 8.250 nan 0.000 0.446 189 K N 1.318 121.733 120.400 0.025 0.000 2.127 189 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 189 K C 1.704 178.310 176.600 0.009 0.000 1.047 189 K CA 1.278 57.577 56.287 0.019 0.000 0.927 189 K CB -0.451 32.061 32.500 0.020 0.000 0.716 189 K HN 0.292 nan 8.250 nan 0.000 0.450 190 E N 0.796 120.995 120.200 -0.002 0.000 2.515 190 E HA -0.065 4.284 4.350 -0.001 0.000 0.201 190 E C 1.535 178.116 176.600 -0.032 0.000 1.071 190 E CA 0.434 56.825 56.400 -0.015 0.000 0.880 190 E CB 0.119 29.805 29.700 -0.024 0.000 0.828 190 E HN 0.422 nan 8.360 nan 0.000 0.540 191 R N -1.213 119.273 120.500 -0.024 0.000 2.383 191 R HA 0.199 4.538 4.340 -0.001 0.000 0.205 191 R C 2.083 178.383 176.300 -0.001 0.000 0.875 191 R CA -0.234 55.850 56.100 -0.027 0.000 1.039 191 R CB -0.050 30.227 30.300 -0.040 0.000 1.267 191 R HN 0.048 nan 8.270 nan 0.000 0.635 192 M N 1.595 121.204 119.600 0.014 0.000 2.088 192 M HA -0.159 4.321 4.480 -0.001 0.000 0.256 192 M C 2.493 178.823 176.300 0.050 0.000 1.071 192 M CA 2.082 57.403 55.300 0.035 0.000 1.097 192 M CB -1.270 31.356 32.600 0.044 0.000 1.315 192 M HN 0.197 nan 8.290 nan 0.000 0.406 193 A N -0.120 122.724 122.820 0.040 0.000 1.915 193 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 193 A C 2.196 179.815 177.584 0.060 0.000 1.198 193 A CA 1.931 53.997 52.037 0.048 0.000 0.647 193 A CB -0.744 18.275 19.000 0.031 0.000 0.825 193 A HN 0.583 nan 8.150 nan 0.000 0.456 194 Q N -0.822 119.004 119.800 0.043 0.000 2.123 194 Q HA 0.039 4.379 4.340 -0.001 0.000 0.199 194 Q C 2.212 178.246 176.000 0.056 0.000 0.966 194 Q CA 0.940 56.771 55.803 0.047 0.000 0.845 194 Q CB -0.255 28.496 28.738 0.021 0.000 0.907 194 Q HN 0.753 nan 8.270 nan 0.000 0.439 195 L N 0.889 122.135 121.223 0.037 0.000 2.156 195 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 195 L C 1.038 177.951 176.870 0.072 0.000 1.095 195 L CA 0.616 55.463 54.840 0.012 0.000 0.770 195 L CB -0.308 41.731 42.059 -0.034 0.000 0.914 195 L HN 0.133 nan 8.230 nan 0.000 0.439 196 N N 0.007 118.802 118.700 0.157 0.000 2.413 196 N HA -0.015 4.724 4.740 -0.001 0.000 0.207 196 N C 0.401 176.110 175.510 0.331 0.000 1.206 196 N CA 0.145 53.388 53.050 0.322 0.000 0.832 196 N CB 0.156 38.802 38.487 0.265 0.000 1.037 196 N HN 0.088 nan 8.380 nan 0.000 0.467 197 S N -0.236 115.619 115.700 0.259 0.000 2.713 197 S HA 0.151 4.620 4.470 -0.001 0.000 0.283 197 S C 1.178 175.931 174.600 0.255 0.000 1.161 197 S CA -0.468 57.860 58.200 0.213 0.000 0.999 197 S CB 1.753 65.041 63.200 0.146 0.000 1.039 197 S HN 0.149 nan 8.310 nan 0.000 0.548 198 Q N 1.039 120.946 119.800 0.177 0.000 2.436 198 Q HA 0.135 4.474 4.340 -0.001 0.000 0.209 198 Q C 0.672 176.760 176.000 0.148 0.000 0.965 198 Q CA 1.386 57.280 55.803 0.152 0.000 0.910 198 Q CB 0.006 28.793 28.738 0.082 0.000 0.980 198 Q HN 0.585 nan 8.270 nan 0.000 0.491 199 N N -0.641 118.164 118.700 0.176 0.000 2.236 199 N HA 0.136 4.875 4.740 -0.001 0.000 0.196 199 N C 0.153 175.864 175.510 0.336 0.000 1.114 199 N CA 0.619 53.815 53.050 0.242 0.000 0.859 199 N CB 0.966 39.571 38.487 0.197 0.000 0.982 199 N HN 0.254 nan 8.380 nan 0.000 0.493 200 G N 0.289 109.235 108.800 0.244 0.000 2.882 200 G HA2 0.223 4.182 3.960 -0.001 0.000 0.164 200 G HA3 0.223 4.182 3.960 -0.001 0.000 0.164 200 G C 1.409 176.384 174.900 0.126 0.000 1.429 200 G CA 0.272 45.475 45.100 0.172 0.000 1.059 200 G HN -0.020 nan 8.290 nan 0.000 0.581 201 V N -2.204 117.618 119.914 -0.153 0.000 2.278 201 V HA -0.243 3.877 4.120 -0.001 0.000 0.251 201 V C 2.250 178.126 176.094 -0.363 0.000 1.062 201 V CA 2.294 64.356 62.300 -0.397 0.000 1.038 201 V CB -1.354 29.952 31.823 -0.862 0.000 0.646 201 V HN 0.663 nan 8.190 nan 0.000 0.447 202 W N 0.558 121.856 121.300 -0.003 0.000 2.747 202 W HA 0.118 4.777 4.660 -0.001 0.000 0.244 202 W C 2.655 179.107 176.519 -0.112 0.000 1.270 202 W CA 0.684 58.001 57.345 -0.047 0.000 1.333 202 W CB -0.514 28.929 29.460 -0.028 0.000 1.139 202 W HN 0.315 nan 8.180 nan 0.000 0.662 203 S N -0.605 115.072 115.700 -0.038 0.000 2.556 203 S HA 0.032 4.502 4.470 -0.001 0.000 0.216 203 S C 0.447 174.658 174.600 -0.648 0.000 0.970 203 S CA -0.480 57.507 58.200 -0.355 0.000 0.912 203 S CB -0.330 62.567 63.200 -0.505 0.000 0.790 203 S HN 0.198 nan 8.310 nan 0.000 0.504 204 C N 3.160 122.237 119.300 -0.372 0.000 2.239 204 C HA 0.656 5.116 4.460 -0.001 0.000 0.325 204 C C 1.596 176.539 174.990 -0.078 0.000 1.231 204 C CA -0.093 58.780 59.018 -0.242 0.000 1.652 204 C CB -0.280 27.404 27.740 -0.094 0.000 2.284 204 C HN 0.568 nan 8.230 nan 0.000 0.499 205 T N 2.369 116.903 114.554 -0.034 0.000 3.244 205 T HA 0.183 4.533 4.350 -0.001 0.000 0.254 205 T C 0.654 175.463 174.700 0.182 0.000 1.024 205 T CA -0.238 61.896 62.100 0.057 0.000 0.920 205 T CB -0.764 68.116 68.868 0.020 0.000 1.042 205 T HN 1.144 nan 8.240 nan 0.000 0.572 206 F N 0.555 120.497 119.950 -0.013 0.000 3.027 206 F HA -0.310 4.216 4.527 -0.001 0.000 0.276 206 F C 0.803 176.616 175.800 0.021 0.000 0.967 206 F CA -0.534 57.470 58.000 0.008 0.000 0.929 206 F CB -1.463 37.541 39.000 0.008 0.000 0.873 206 F HN 0.126 nan 8.300 nan 0.000 0.787 207 V N 0.555 120.649 119.914 0.300 0.000 2.392 207 V HA -0.264 3.855 4.120 -0.001 0.000 0.249 207 V C 2.173 178.419 176.094 0.252 0.000 1.059 207 V CA 2.573 64.986 62.300 0.188 0.000 1.051 207 V CB -0.853 31.056 31.823 0.142 0.000 0.658 207 V HN 1.119 nan 8.190 nan 0.000 0.455 208 G N -2.089 106.953 108.800 0.404 0.000 2.179 208 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.260 208 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.260 208 G C 0.732 175.823 174.900 0.319 0.000 0.977 208 G CA 0.584 45.935 45.100 0.418 0.000 0.641 208 G HN 0.470 nan 8.290 nan 0.000 0.533 209 Y N 1.548 121.920 120.300 0.121 0.000 2.421 209 Y HA -0.048 4.501 4.550 -0.001 0.000 0.292 209 Y C 2.977 178.923 175.900 0.077 0.000 1.136 209 Y CA 1.523 59.674 58.100 0.086 0.000 1.255 209 Y CB -0.681 37.820 38.460 0.068 0.000 0.991 209 Y HN 0.751 nan 8.280 nan 0.000 0.552 210 C N -2.161 117.205 119.300 0.111 0.000 2.436 210 C HA -0.129 4.330 4.460 -0.001 0.000 0.277 210 C C 2.789 177.767 174.990 -0.020 0.000 1.241 210 C CA 1.148 60.162 59.018 -0.007 0.000 1.721 210 C CB -1.378 26.366 27.740 0.006 0.000 2.043 210 C HN 0.430 nan 8.230 nan 0.000 0.472 211 S N 1.139 116.872 115.700 0.053 0.000 2.382 211 S HA -0.184 4.286 4.470 -0.001 0.000 0.228 211 S C 1.863 176.486 174.600 0.038 0.000 1.027 211 S CA 1.918 60.157 58.200 0.066 0.000 0.991 211 S CB -0.551 62.724 63.200 0.125 0.000 0.823 211 S HN 0.753 nan 8.310 nan 0.000 0.469 212 E N 1.256 121.477 120.200 0.035 0.000 2.118 212 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 212 E C 1.867 178.413 176.600 -0.090 0.000 0.992 212 E CA 1.573 57.985 56.400 0.021 0.000 0.804 212 E CB -0.154 29.620 29.700 0.123 0.000 0.741 212 E HN 0.495 nan 8.360 nan 0.000 0.458 213 V N -2.177 117.603 119.914 -0.224 0.000 3.307 213 V HA 0.178 4.297 4.120 -0.001 0.000 0.253 213 V C 1.347 177.353 176.094 -0.146 0.000 1.149 213 V CA 0.084 62.248 62.300 -0.226 0.000 1.112 213 V CB -0.755 30.848 31.823 -0.366 0.000 0.777 213 V HN 0.276 nan 8.190 nan 0.000 0.464 214 C N 5.449 124.682 119.300 -0.113 0.000 2.409 214 C HA 0.172 4.632 4.460 -0.001 0.000 0.399 214 C C 0.167 175.033 174.990 -0.207 0.000 1.505 214 C CA -0.059 58.899 59.018 -0.099 0.000 1.435 214 C CB -0.050 27.662 27.740 -0.047 0.000 2.462 214 C HN 0.594 nan 8.230 nan 0.000 0.619 215 P HA 0.001 nan 4.420 nan 0.000 0.245 215 P C 0.582 177.709 177.300 -0.287 0.000 1.212 215 P CA 0.942 63.902 63.100 -0.232 0.000 0.774 215 P CB 0.177 31.808 31.700 -0.114 0.000 0.999 216 K N -0.648 119.608 120.400 -0.239 0.000 2.402 216 K HA 0.100 4.420 4.320 -0.001 0.000 0.204 216 K C -0.284 176.289 176.600 -0.044 0.000 1.056 216 K CA -0.190 56.027 56.287 -0.117 0.000 1.069 216 K CB -0.698 31.789 32.500 -0.022 0.000 0.888 216 K HN -0.029 nan 8.250 nan 0.000 0.546 217 H N -1.658 117.412 119.070 -0.000 0.000 2.794 217 H HA -0.130 4.425 4.556 -0.001 0.000 0.334 217 H C 0.400 175.713 175.328 -0.025 0.000 1.154 217 H CA 0.311 56.351 56.048 -0.013 0.000 1.129 217 H CB -1.718 28.026 29.762 -0.030 0.000 1.600 217 H HN -0.029 nan 8.280 nan 0.000 0.410 218 V N -0.099 119.861 119.914 0.076 0.000 2.992 218 V HA -0.060 4.060 4.120 -0.001 0.000 0.250 218 V C 1.426 177.587 176.094 0.112 0.000 1.090 218 V CA 1.111 63.459 62.300 0.080 0.000 1.101 218 V CB 0.069 31.971 31.823 0.133 0.000 0.743 218 V HN 0.911 nan 8.190 nan 0.000 0.468 219 D N -0.633 119.844 120.400 0.127 0.000 2.739 219 D HA -0.134 4.506 4.640 -0.001 0.000 0.240 219 D C -0.994 175.453 176.300 0.246 0.000 1.114 219 D CA 0.850 54.946 54.000 0.159 0.000 0.695 219 D CB -0.512 40.359 40.800 0.117 0.000 1.078 219 D HN 0.329 nan 8.370 nan 0.000 0.434 220 P HA -0.298 nan 4.420 nan 0.000 0.215 220 P C 1.481 178.795 177.300 0.024 0.000 1.163 220 P CA 2.532 65.704 63.100 0.121 0.000 0.894 220 P CB -0.254 31.475 31.700 0.048 0.000 0.791 221 A N 0.705 123.518 122.820 -0.012 0.000 1.954 221 A HA -0.261 4.059 4.320 -0.001 0.000 0.222 221 A C 2.547 179.977 177.584 -0.258 0.000 1.199 221 A CA 3.115 55.044 52.037 -0.180 0.000 0.657 221 A CB -1.696 17.267 19.000 -0.062 0.000 0.823 221 A HN 0.324 nan 8.150 nan 0.000 0.463 222 A N -0.887 121.930 122.820 -0.005 0.000 2.014 222 A HA 0.284 4.603 4.320 -0.001 0.000 0.218 222 A C 2.430 180.024 177.584 0.017 0.000 1.163 222 A CA 1.785 53.863 52.037 0.069 0.000 0.652 222 A CB -0.818 18.337 19.000 0.258 0.000 0.808 222 A HN 1.074 nan 8.150 nan 0.000 0.449 223 A N 0.555 123.353 122.820 -0.036 0.000 1.841 223 A HA -0.072 4.247 4.320 -0.001 0.000 0.214 223 A C 2.061 179.355 177.584 -0.482 0.000 1.195 223 A CA 1.468 53.269 52.037 -0.393 0.000 0.611 223 A CB -0.734 18.014 19.000 -0.422 0.000 0.835 223 A HN 0.465 nan 8.150 nan 0.000 0.443 224 I N -0.556 119.801 120.570 -0.355 0.000 2.113 224 I HA -0.383 3.787 4.170 -0.001 0.000 0.242 224 I C 2.842 178.704 176.117 -0.424 0.000 1.064 224 I CA 1.914 62.989 61.300 -0.374 0.000 1.320 224 I CB -0.593 37.227 38.000 -0.300 0.000 1.028 224 I HN 0.425 nan 8.210 nan 0.000 0.406 225 Q N 0.365 119.917 119.800 -0.412 0.000 2.112 225 Q HA -0.302 4.037 4.340 -0.001 0.000 0.206 225 Q C 2.290 178.132 176.000 -0.265 0.000 0.987 225 Q CA 2.000 57.607 55.803 -0.326 0.000 0.858 225 Q CB -0.159 28.418 28.738 -0.268 0.000 0.905 225 Q HN 0.601 nan 8.270 nan 0.000 0.420 226 Q N -1.316 118.304 119.800 -0.300 0.000 2.167 226 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 226 Q C 1.927 177.686 176.000 -0.401 0.000 0.970 226 Q CA 1.181 56.809 55.803 -0.292 0.000 0.855 226 Q CB -0.170 28.392 28.738 -0.293 0.000 0.911 226 Q HN 0.472 nan 8.270 nan 0.000 0.438 227 G N 0.945 109.415 108.800 -0.549 0.000 2.414 227 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.215 227 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.215 227 G C 1.156 175.828 174.900 -0.381 0.000 1.188 227 G CA 0.658 45.481 45.100 -0.462 0.000 0.783 227 G HN 0.199 nan 8.290 nan 0.000 0.537 228 K N -0.078 120.021 120.400 -0.502 0.000 2.059 228 K HA -0.133 4.187 4.320 -0.001 0.000 0.212 228 K C 2.584 179.072 176.600 -0.188 0.000 1.050 228 K CA 1.516 57.410 56.287 -0.656 0.000 0.927 228 K CB -0.459 31.680 32.500 -0.603 0.000 0.714 228 K HN 0.222 nan 8.250 nan 0.000 0.447 229 V N 1.174 121.020 119.914 -0.113 0.000 2.287 229 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 229 V C 2.240 178.357 176.094 0.037 0.000 1.053 229 V CA 1.996 64.300 62.300 0.006 0.000 1.027 229 V CB -0.439 31.382 31.823 -0.004 0.000 0.646 229 V HN 0.313 nan 8.190 nan 0.000 0.447 230 E N 0.173 120.364 120.200 -0.016 0.000 2.077 230 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 230 E C 2.494 179.144 176.600 0.084 0.000 0.989 230 E CA 1.506 57.922 56.400 0.027 0.000 0.800 230 E CB -0.545 29.153 29.700 -0.004 0.000 0.746 230 E HN 0.513 nan 8.360 nan 0.000 0.452 231 S N -0.678 115.067 115.700 0.076 0.000 2.365 231 S HA -0.216 4.253 4.470 -0.001 0.000 0.225 231 S C 2.148 176.966 174.600 0.363 0.000 1.039 231 S CA 1.948 60.283 58.200 0.226 0.000 1.033 231 S CB -0.523 62.823 63.200 0.244 0.000 0.887 231 S HN 0.277 nan 8.310 nan 0.000 0.447 232 S N 1.322 117.251 115.700 0.382 0.000 2.370 232 S HA -0.059 4.410 4.470 -0.001 0.000 0.226 232 S C 1.909 176.653 174.600 0.241 0.000 1.033 232 S CA 1.276 59.669 58.200 0.322 0.000 1.011 232 S CB -0.327 63.030 63.200 0.263 0.000 0.852 232 S HN 0.578 nan 8.310 nan 0.000 0.457 233 K N 0.638 121.144 120.400 0.177 0.000 2.211 233 K HA -0.088 4.232 4.320 -0.001 0.000 0.203 233 K C 1.699 178.384 176.600 0.142 0.000 1.050 233 K CA 1.164 57.534 56.287 0.137 0.000 0.945 233 K CB -0.217 32.342 32.500 0.098 0.000 0.732 233 K HN 0.243 nan 8.250 nan 0.000 0.451 234 D N 0.628 121.125 120.400 0.162 0.000 2.117 234 D HA -0.144 4.496 4.640 -0.001 0.000 0.198 234 D C 1.612 177.992 176.300 0.133 0.000 0.982 234 D CA 0.780 54.858 54.000 0.129 0.000 0.828 234 D CB -0.080 40.800 40.800 0.134 0.000 0.967 234 D HN 0.075 nan 8.370 nan 0.000 0.464 235 F N 0.639 120.631 119.950 0.071 0.000 2.126 235 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 235 F C 2.197 178.009 175.800 0.021 0.000 1.096 235 F CA 1.193 59.217 58.000 0.039 0.000 1.255 235 F CB -0.180 38.834 39.000 0.024 0.000 0.997 235 F HN 0.029 nan 8.300 nan 0.000 0.479 236 L N -0.572 120.822 121.223 0.286 0.000 2.027 236 L HA -0.184 4.155 4.340 -0.001 0.000 0.206 236 L C 2.249 179.159 176.870 0.066 0.000 1.074 236 L CA 1.306 56.254 54.840 0.179 0.000 0.745 236 L CB -0.492 41.655 42.059 0.147 0.000 0.898 236 L HN 0.076 nan 8.230 nan 0.000 0.433 237 I N 0.945 121.549 120.570 0.056 0.000 2.194 237 I HA -0.300 3.869 4.170 -0.001 0.000 0.246 237 I C 2.692 178.800 176.117 -0.015 0.000 1.093 237 I CA 1.671 62.986 61.300 0.024 0.000 1.355 237 I CB -0.878 37.141 38.000 0.031 0.000 1.046 237 I HN 0.351 nan 8.210 nan 0.000 0.413 238 A N -1.237 121.550 122.820 -0.056 0.000 2.066 238 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 238 A C 2.362 179.867 177.584 -0.131 0.000 1.157 238 A CA 1.993 53.963 52.037 -0.111 0.000 0.670 238 A CB -0.920 17.968 19.000 -0.188 0.000 0.804 238 A HN 0.418 nan 8.150 nan 0.000 0.453 239 T N 0.353 114.835 114.554 -0.120 0.000 2.896 239 T HA 0.049 4.399 4.350 -0.001 0.000 0.263 239 T C 1.371 176.049 174.700 -0.036 0.000 1.050 239 T CA 1.163 63.211 62.100 -0.086 0.000 1.140 239 T CB -0.240 68.612 68.868 -0.026 0.000 0.877 239 T HN 0.425 nan 8.240 nan 0.000 0.457 240 L N 0.826 122.040 121.223 -0.016 0.000 2.611 240 L HA 0.337 4.677 4.340 -0.001 0.000 0.229 240 L C 2.076 178.939 176.870 -0.012 0.000 1.137 240 L CA 0.117 54.953 54.840 -0.006 0.000 0.901 240 L CB -0.305 41.759 42.059 0.008 0.000 1.098 240 L HN 0.108 nan 8.230 nan 0.000 0.456 241 K N 2.100 122.486 120.400 -0.023 0.000 2.029 241 K HA 0.040 4.359 4.320 -0.001 0.000 0.205 241 K C -0.293 176.294 176.600 -0.022 0.000 1.042 241 K CA 0.929 57.203 56.287 -0.022 0.000 0.949 241 K CB -1.292 31.190 32.500 -0.030 0.000 0.740 241 K HN 0.036 nan 8.250 nan 0.000 0.442 242 P HA -0.117 nan 4.420 nan 0.000 0.218 242 P C -0.689 176.601 177.300 -0.017 0.000 1.149 242 P CA 0.874 63.959 63.100 -0.024 0.000 0.817 242 P CB -0.009 31.673 31.700 -0.031 0.000 0.785 243 R N 0.000 120.490 120.500 -0.016 0.000 2.786 243 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 243 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 243 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535