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 3cir_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 52.023 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 0.102 120.278 120.200 -0.039 0.000 2.294 2 E HA 0.639 4.989 4.350 -0.001 0.000 0.272 2 E C -1.337 175.215 176.600 -0.079 0.000 0.896 2 E CA -0.056 56.315 56.400 -0.048 0.000 0.802 2 E CB 1.083 30.759 29.700 -0.040 0.000 1.267 2 E HN 0.614 nan 8.360 nan 0.000 0.406 3 M N 2.992 122.536 119.600 -0.093 0.000 2.423 3 M HA 0.462 4.941 4.480 -0.001 0.000 0.335 3 M C -0.188 175.993 176.300 -0.198 0.000 1.177 3 M CA -0.766 54.439 55.300 -0.159 0.000 1.038 3 M CB 1.567 34.080 32.600 -0.145 0.000 1.641 3 M HN 0.205 nan 8.290 nan 0.000 0.455 4 K N 1.767 121.944 120.400 -0.372 0.000 2.143 4 K HA 0.361 4.680 4.320 -0.001 0.000 0.272 4 K C -0.889 175.491 176.600 -0.367 0.000 1.001 4 K CA -0.618 55.433 56.287 -0.394 0.000 0.915 4 K CB 0.751 32.930 32.500 -0.535 0.000 1.047 4 K HN 0.446 nan 8.250 nan 0.000 0.458 5 N N 1.030 119.710 118.700 -0.034 0.000 2.489 5 N HA 0.493 5.232 4.740 -0.001 0.000 0.284 5 N C -1.599 174.118 175.510 0.345 0.000 1.158 5 N CA -0.634 52.510 53.050 0.157 0.000 0.965 5 N CB 0.846 39.402 38.487 0.116 0.000 1.195 5 N HN 0.269 nan 8.380 nan 0.000 0.506 6 L N 0.565 121.986 121.223 0.331 0.000 2.482 6 L HA 0.373 4.712 4.340 -0.001 0.000 0.269 6 L C -0.749 176.219 176.870 0.163 0.000 0.967 6 L CA -0.624 54.352 54.840 0.228 0.000 0.851 6 L CB 1.285 43.400 42.059 0.094 0.000 1.242 6 L HN 0.427 nan 8.230 nan 0.000 0.404 7 K N 5.927 126.415 120.400 0.147 0.000 2.336 7 K HA 0.359 4.678 4.320 -0.001 0.000 0.290 7 K C -0.870 175.832 176.600 0.170 0.000 1.067 7 K CA 0.028 56.416 56.287 0.169 0.000 0.962 7 K CB 0.026 32.621 32.500 0.159 0.000 1.008 7 K HN 0.679 nan 8.250 nan 0.000 0.467 8 I N 3.460 124.115 120.570 0.141 0.000 2.392 8 I HA 0.178 4.347 4.170 -0.001 0.000 0.295 8 I C 0.193 176.245 176.117 -0.107 0.000 0.985 8 I CA -0.673 60.653 61.300 0.042 0.000 1.221 8 I CB 1.690 39.711 38.000 0.034 0.000 1.366 8 I HN 0.622 nan 8.210 nan 0.000 0.467 9 E N 5.317 125.330 120.200 -0.311 0.000 2.231 9 E HA 0.590 4.939 4.350 -0.001 0.000 0.277 9 E C -1.630 174.725 176.600 -0.409 0.000 0.999 9 E CA -0.596 55.313 56.400 -0.817 0.000 0.827 9 E CB 1.846 31.016 29.700 -0.884 0.000 1.101 9 E HN 0.331 nan 8.360 nan 0.000 0.393 10 V N 4.288 123.977 119.914 -0.375 0.000 2.623 10 V HA 0.178 4.297 4.120 -0.001 0.000 0.304 10 V C -0.475 175.551 176.094 -0.113 0.000 1.054 10 V CA -0.941 61.281 62.300 -0.130 0.000 0.882 10 V CB 1.908 33.768 31.823 0.061 0.000 1.002 10 V HN 0.519 nan 8.190 nan 0.000 0.424 11 V N 6.395 126.277 119.914 -0.053 0.000 2.387 11 V HA 0.343 4.462 4.120 -0.001 0.000 0.260 11 V C 0.671 176.823 176.094 0.097 0.000 1.054 11 V CA -0.171 62.137 62.300 0.013 0.000 0.967 11 V CB 0.182 32.022 31.823 0.028 0.000 1.036 11 V HN 0.758 nan 8.190 nan 0.000 0.481 12 R N 3.618 124.212 120.500 0.156 0.000 2.607 12 R HA 0.654 4.993 4.340 -0.001 0.000 0.261 12 R C -1.198 175.386 176.300 0.472 0.000 1.051 12 R CA -0.831 55.430 56.100 0.268 0.000 1.110 12 R CB 1.782 32.197 30.300 0.192 0.000 1.158 12 R HN 0.653 nan 8.270 nan 0.000 0.543 13 Y N 0.814 121.229 120.300 0.192 0.000 2.125 13 Y HA 0.068 4.617 4.550 -0.002 0.000 0.312 13 Y C -1.755 174.188 175.900 0.071 0.000 1.227 13 Y CA -0.637 57.530 58.100 0.112 0.000 1.527 13 Y CB 0.646 39.156 38.460 0.084 0.000 1.308 13 Y HN 0.552 nan 8.280 nan 0.000 0.375 14 N N 9.023 127.511 118.700 -0.352 0.000 2.439 14 N HA 0.333 5.072 4.740 -0.001 0.000 0.249 14 N C -1.948 173.168 175.510 -0.657 0.000 1.003 14 N CA -1.968 50.892 53.050 -0.316 0.000 0.942 14 N CB 1.636 40.033 38.487 -0.150 0.000 1.115 14 N HN 0.433 nan 8.380 nan 0.000 0.505 15 P HA -0.288 nan 4.420 nan 0.000 0.231 15 P C 0.198 177.221 177.300 -0.463 0.000 0.865 15 P CA 1.784 64.587 63.100 -0.495 0.000 1.112 15 P CB 0.245 31.860 31.700 -0.141 0.000 0.653 16 E N -2.607 117.404 120.200 -0.316 0.000 2.789 16 E HA 0.144 4.494 4.350 -0.001 0.000 0.217 16 E C 1.293 177.790 176.600 -0.172 0.000 0.970 16 E CA -0.085 56.204 56.400 -0.184 0.000 1.201 16 E CB 0.479 30.129 29.700 -0.083 0.000 1.069 16 E HN -0.044 nan 8.360 nan 0.000 0.499 17 V N 1.242 121.016 119.914 -0.233 0.000 2.759 17 V HA -0.134 3.985 4.120 -0.001 0.000 0.256 17 V C 0.473 176.458 176.094 -0.183 0.000 1.080 17 V CA 1.590 63.793 62.300 -0.163 0.000 1.101 17 V CB -0.071 31.668 31.823 -0.139 0.000 0.698 17 V HN 0.168 nan 8.190 nan 0.000 0.477 18 D N -1.923 118.326 120.400 -0.250 0.000 2.553 18 D HA 0.396 5.035 4.640 -0.001 0.000 0.249 18 D C 0.924 177.192 176.300 -0.053 0.000 1.062 18 D CA 0.411 54.303 54.000 -0.181 0.000 1.085 18 D CB 1.571 42.245 40.800 -0.210 0.000 1.350 18 D HN 0.157 nan 8.370 nan 0.000 0.575 19 T N -3.506 111.068 114.554 0.035 0.000 2.969 19 T HA 0.555 4.904 4.350 -0.001 0.000 0.250 19 T C 0.509 175.315 174.700 0.176 0.000 1.021 19 T CA 0.114 62.270 62.100 0.093 0.000 1.003 19 T CB 0.411 69.305 68.868 0.045 0.000 1.040 19 T HN 0.567 nan 8.240 nan 0.000 0.492 20 A N 2.052 124.976 122.820 0.174 0.000 2.587 20 A HA 0.778 5.098 4.320 -0.001 0.000 0.293 20 A C -3.063 174.639 177.584 0.197 0.000 1.087 20 A CA -1.895 50.223 52.037 0.136 0.000 0.692 20 A CB 1.065 20.102 19.000 0.062 0.000 1.291 20 A HN 0.128 nan 8.150 nan 0.000 0.407 21 P HA 0.297 nan 4.420 nan 0.000 0.271 21 P C -0.897 176.551 177.300 0.247 0.000 1.218 21 P CA 0.556 63.793 63.100 0.229 0.000 0.780 21 P CB 0.307 32.054 31.700 0.077 0.000 0.901 22 H N -1.345 117.798 119.070 0.123 0.000 2.855 22 H HA 0.703 5.258 4.556 -0.001 0.000 0.363 22 H C -0.902 174.461 175.328 0.058 0.000 1.185 22 H CA -1.207 54.892 56.048 0.084 0.000 1.174 22 H CB 1.283 31.097 29.762 0.087 0.000 1.857 22 H HN 0.201 nan 8.280 nan 0.000 0.565 23 S N 0.064 115.761 115.700 -0.005 0.000 2.509 23 S HA 0.698 5.167 4.470 -0.001 0.000 0.297 23 S C -0.672 173.764 174.600 -0.272 0.000 1.118 23 S CA -0.504 57.593 58.200 -0.171 0.000 1.074 23 S CB 1.494 64.601 63.200 -0.155 0.000 1.038 23 S HN 0.822 nan 8.310 nan 0.000 0.498 24 A N 2.005 124.607 122.820 -0.363 0.000 2.413 24 A HA 0.889 5.208 4.320 -0.001 0.000 0.307 24 A C -1.464 175.667 177.584 -0.756 0.000 1.087 24 A CA -0.603 51.211 52.037 -0.372 0.000 0.750 24 A CB 0.726 19.605 19.000 -0.201 0.000 1.296 24 A HN 0.600 nan 8.150 nan 0.000 0.423 25 F N 0.001 119.447 119.950 -0.840 0.000 2.522 25 F HA 0.714 5.240 4.527 -0.001 0.000 0.324 25 F C -0.808 174.303 175.800 -1.148 0.000 1.077 25 F CA -0.302 57.252 58.000 -0.744 0.000 0.944 25 F CB 1.913 40.713 39.000 -0.333 0.000 1.175 25 F HN 0.468 nan 8.300 nan 0.000 0.468 26 Y N 0.392 120.793 120.300 0.168 0.000 2.362 26 Y HA 0.305 4.854 4.550 -0.001 0.000 0.326 26 Y C -0.470 175.506 175.900 0.126 0.000 1.083 26 Y CA -1.259 56.910 58.100 0.115 0.000 1.073 26 Y CB 1.323 39.821 38.460 0.063 0.000 1.211 26 Y HN 0.382 nan 8.280 nan 0.000 0.433 27 E N 3.164 123.508 120.200 0.239 0.000 2.290 27 E HA 0.368 4.717 4.350 -0.001 0.000 0.277 27 E C -0.831 175.908 176.600 0.231 0.000 1.035 27 E CA -0.197 56.321 56.400 0.197 0.000 0.873 27 E CB 1.761 31.551 29.700 0.149 0.000 1.029 27 E HN 0.380 nan 8.360 nan 0.000 0.419 28 V N 5.434 125.483 119.914 0.226 0.000 2.588 28 V HA 0.281 4.400 4.120 -0.001 0.000 0.304 28 V C -2.364 173.846 176.094 0.193 0.000 1.042 28 V CA -2.289 60.153 62.300 0.236 0.000 0.877 28 V CB 2.055 34.002 31.823 0.207 0.000 0.996 28 V HN 0.470 nan 8.190 nan 0.000 0.425 29 P HA 0.286 nan 4.420 nan 0.000 0.271 29 P C -1.423 175.873 177.300 -0.007 0.000 1.226 29 P CA 0.256 63.346 63.100 -0.017 0.000 0.765 29 P CB 0.074 31.713 31.700 -0.101 0.000 0.835 30 Y N 1.446 121.714 120.300 -0.055 0.000 2.677 30 Y HA 0.827 5.376 4.550 -0.002 0.000 0.334 30 Y C -0.972 174.911 175.900 -0.028 0.000 1.154 30 Y CA -1.128 56.946 58.100 -0.045 0.000 1.070 30 Y CB 1.397 39.854 38.460 -0.006 0.000 1.294 30 Y HN 0.386 nan 8.280 nan 0.000 0.475 31 D N -0.248 120.281 120.400 0.215 0.000 3.103 31 D HA 0.400 5.039 4.640 -0.001 0.000 0.337 31 D C 0.334 176.745 176.300 0.187 0.000 1.356 31 D CA -0.250 53.810 54.000 0.101 0.000 0.951 31 D CB 0.653 41.443 40.800 -0.016 0.000 1.438 31 D HN 0.843 nan 8.370 nan 0.000 0.562 32 A N -0.836 122.026 122.820 0.069 0.000 2.121 32 A HA 0.070 4.389 4.320 -0.001 0.000 0.218 32 A C 1.525 179.067 177.584 -0.070 0.000 1.154 32 A CA 2.287 54.331 52.037 0.010 0.000 0.679 32 A CB -0.989 17.994 19.000 -0.028 0.000 0.795 32 A HN 0.710 nan 8.150 nan 0.000 0.458 33 T N -4.420 110.116 114.554 -0.030 0.000 3.129 33 T HA 0.215 4.564 4.350 -0.001 0.000 0.267 33 T C 0.293 175.060 174.700 0.112 0.000 1.018 33 T CA 0.153 62.219 62.100 -0.056 0.000 0.903 33 T CB -0.220 68.625 68.868 -0.038 0.000 1.067 33 T HN 0.058 nan 8.240 nan 0.000 0.549 34 T N 3.906 118.555 114.554 0.157 0.000 2.752 34 T HA 0.455 4.804 4.350 -0.001 0.000 0.295 34 T C 0.544 175.405 174.700 0.269 0.000 0.923 34 T CA -0.255 61.951 62.100 0.177 0.000 1.112 34 T CB 0.629 69.594 68.868 0.162 0.000 0.884 34 T HN 0.651 nan 8.240 nan 0.000 0.525 35 S N 3.548 119.356 115.700 0.181 0.000 2.745 35 S HA 0.481 4.950 4.470 -0.001 0.000 0.292 35 S C 1.163 175.698 174.600 -0.108 0.000 1.133 35 S CA -0.969 57.237 58.200 0.009 0.000 0.998 35 S CB 0.846 63.960 63.200 -0.143 0.000 1.087 35 S HN 0.383 nan 8.310 nan 0.000 0.551 36 L N 0.605 121.703 121.223 -0.208 0.000 2.027 36 L HA 0.110 4.449 4.340 -0.001 0.000 0.206 36 L C 2.214 178.925 176.870 -0.265 0.000 1.074 36 L CA 1.645 56.349 54.840 -0.227 0.000 0.745 36 L CB -1.362 40.540 42.059 -0.261 0.000 0.898 36 L HN 0.821 nan 8.230 nan 0.000 0.433 37 L N -0.202 120.855 121.223 -0.278 0.000 2.043 37 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 37 L C 2.077 178.738 176.870 -0.348 0.000 1.075 37 L CA 2.044 56.675 54.840 -0.348 0.000 0.752 37 L CB -1.129 40.778 42.059 -0.253 0.000 0.891 37 L HN 0.383 nan 8.230 nan 0.000 0.432 38 D N 0.048 120.317 120.400 -0.218 0.000 2.077 38 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 38 D C 2.153 178.376 176.300 -0.129 0.000 0.986 38 D CA 1.657 55.563 54.000 -0.155 0.000 0.829 38 D CB -0.340 40.411 40.800 -0.081 0.000 0.983 38 D HN 0.492 nan 8.370 nan 0.000 0.453 39 A N 0.661 123.412 122.820 -0.116 0.000 2.084 39 A HA -0.156 4.164 4.320 -0.001 0.000 0.221 39 A C 2.328 179.863 177.584 -0.081 0.000 1.161 39 A CA 1.035 53.034 52.037 -0.063 0.000 0.653 39 A CB -0.681 18.278 19.000 -0.067 0.000 0.802 39 A HN 0.225 nan 8.150 nan 0.000 0.457 40 L N -1.721 119.369 121.223 -0.221 0.000 2.307 40 L HA 0.069 4.409 4.340 -0.001 0.000 0.211 40 L C 2.602 179.383 176.870 -0.148 0.000 1.099 40 L CA 0.638 55.285 54.840 -0.321 0.000 0.816 40 L CB -0.357 41.218 42.059 -0.806 0.000 0.952 40 L HN 0.441 nan 8.230 nan 0.000 0.455 41 G N -1.375 107.337 108.800 -0.146 0.000 2.534 41 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 41 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 41 G C 1.317 176.259 174.900 0.070 0.000 1.128 41 G CA 0.229 45.299 45.100 -0.051 0.000 0.784 41 G HN 0.259 nan 8.290 nan 0.000 0.542 42 Y N 0.520 120.768 120.300 -0.086 0.000 2.479 42 Y HA 0.231 4.780 4.550 -0.002 0.000 0.283 42 Y C 2.445 178.304 175.900 -0.067 0.000 1.109 42 Y CA -0.253 57.813 58.100 -0.057 0.000 1.239 42 Y CB 0.226 38.663 38.460 -0.039 0.000 1.108 42 Y HN 0.021 nan 8.280 nan 0.000 0.548 43 I N 0.168 120.712 120.570 -0.042 0.000 2.133 43 I HA -0.256 3.913 4.170 -0.001 0.000 0.238 43 I C 2.260 178.261 176.117 -0.193 0.000 1.074 43 I CA 1.447 62.623 61.300 -0.205 0.000 1.342 43 I CB -1.240 36.567 38.000 -0.322 0.000 1.053 43 I HN 0.081 nan 8.210 nan 0.000 0.404 44 K N 1.522 121.868 120.400 -0.091 0.000 2.059 44 K HA -0.246 4.073 4.320 -0.001 0.000 0.212 44 K C 1.645 178.198 176.600 -0.077 0.000 1.050 44 K CA 2.092 58.348 56.287 -0.050 0.000 0.927 44 K CB -0.297 32.228 32.500 0.042 0.000 0.714 44 K HN 0.214 nan 8.250 nan 0.000 0.447 45 D N -0.500 119.848 120.400 -0.085 0.000 2.084 45 D HA -0.103 4.536 4.640 -0.001 0.000 0.194 45 D C 1.427 177.633 176.300 -0.157 0.000 0.990 45 D CA 1.402 55.340 54.000 -0.103 0.000 0.826 45 D CB -0.071 40.672 40.800 -0.094 0.000 0.971 45 D HN 0.320 nan 8.370 nan 0.000 0.453 46 N N -0.869 117.675 118.700 -0.260 0.000 2.463 46 N HA 0.127 4.866 4.740 -0.001 0.000 0.183 46 N C 1.718 177.131 175.510 -0.162 0.000 1.064 46 N CA 0.167 53.071 53.050 -0.242 0.000 0.879 46 N CB 0.741 38.988 38.487 -0.400 0.000 1.148 46 N HN 0.180 nan 8.380 nan 0.000 0.451 47 L N 0.048 121.173 121.223 -0.164 0.000 2.388 47 L HA 0.394 4.734 4.340 -0.001 0.000 0.209 47 L C 0.375 177.200 176.870 -0.075 0.000 1.061 47 L CA 0.206 54.995 54.840 -0.085 0.000 0.834 47 L CB 0.219 42.255 42.059 -0.039 0.000 1.029 47 L HN -0.038 nan 8.230 nan 0.000 0.473 48 A N -0.412 122.325 122.820 -0.139 0.000 2.611 48 A HA 0.519 4.838 4.320 -0.001 0.000 0.282 48 A C -2.408 175.120 177.584 -0.094 0.000 1.114 48 A CA -0.616 51.361 52.037 -0.100 0.000 0.800 48 A CB 0.683 19.614 19.000 -0.115 0.000 1.325 48 A HN -0.131 nan 8.150 nan 0.000 0.411 49 P HA 0.004 nan 4.420 nan 0.000 0.245 49 P C 0.502 177.778 177.300 -0.041 0.000 1.212 49 P CA 1.006 64.077 63.100 -0.049 0.000 0.774 49 P CB 0.317 31.994 31.700 -0.039 0.000 0.999 50 D N -1.290 119.093 120.400 -0.028 0.000 2.349 50 D HA -0.008 4.632 4.640 -0.001 0.000 0.214 50 D C 0.574 176.870 176.300 -0.007 0.000 1.063 50 D CA -0.211 53.779 54.000 -0.016 0.000 0.847 50 D CB -0.625 40.176 40.800 0.002 0.000 0.933 50 D HN 0.054 nan 8.370 nan 0.000 0.513 51 L N 1.768 122.984 121.223 -0.012 0.000 2.565 51 L HA 0.199 4.538 4.340 -0.001 0.000 0.275 51 L C -0.557 176.331 176.870 0.030 0.000 1.137 51 L CA 0.192 55.051 54.840 0.031 0.000 0.915 51 L CB 0.298 42.361 42.059 0.007 0.000 1.232 51 L HN -0.183 nan 8.230 nan 0.000 0.473 52 S N 4.850 120.578 115.700 0.047 0.000 2.565 52 S HA 0.814 5.283 4.470 -0.001 0.000 0.290 52 S C -1.097 173.569 174.600 0.110 0.000 1.150 52 S CA -0.279 57.898 58.200 -0.038 0.000 1.058 52 S CB 1.240 64.429 63.200 -0.017 0.000 1.032 52 S HN 0.637 nan 8.310 nan 0.000 0.510 53 Y N -0.763 119.582 120.300 0.074 0.000 2.741 53 Y HA 0.613 5.162 4.550 -0.001 0.000 0.339 53 Y C -0.990 175.017 175.900 0.178 0.000 1.226 53 Y CA -1.446 56.707 58.100 0.089 0.000 1.072 53 Y CB 0.619 39.107 38.460 0.046 0.000 1.331 53 Y HN 0.429 nan 8.280 nan 0.000 0.453 54 R N 1.608 122.372 120.500 0.440 0.000 2.643 54 R HA 0.594 4.934 4.340 -0.001 0.000 0.272 54 R C -1.341 175.315 176.300 0.593 0.000 0.995 54 R CA -0.321 55.986 56.100 0.344 0.000 1.032 54 R CB 1.714 32.099 30.300 0.141 0.000 1.126 54 R HN 0.970 nan 8.270 nan 0.000 0.505 55 W N -1.168 120.192 121.300 0.100 0.000 3.202 55 W HA 0.130 4.789 4.660 -0.001 0.000 0.344 55 W C -1.404 175.144 176.519 0.049 0.000 0.895 55 W CA -0.403 56.990 57.345 0.080 0.000 0.943 55 W CB -0.012 29.531 29.460 0.138 0.000 1.445 55 W HN 0.639 nan 8.180 nan 0.000 0.534 56 S N -0.327 115.390 115.700 0.028 0.000 6.561 56 S HA -0.056 4.413 4.470 -0.001 0.000 0.088 56 S C 1.571 176.193 174.600 0.036 0.000 1.257 56 S CA 1.783 59.835 58.200 -0.246 0.000 1.327 56 S CB -0.962 62.105 63.200 -0.222 0.000 1.856 56 S HN 1.311 nan 8.310 nan 0.000 0.562 57 C N 3.680 123.017 119.300 0.061 0.000 2.403 57 C HA 0.277 4.736 4.460 -0.001 0.000 0.279 57 C C 1.801 176.874 174.990 0.138 0.000 1.269 57 C CA 1.681 60.747 59.018 0.081 0.000 1.774 57 C CB -1.842 25.931 27.740 0.055 0.000 1.993 57 C HN 0.853 nan 8.230 nan 0.000 0.496 58 R N -0.224 120.392 120.500 0.193 0.000 3.977 58 R HA -0.238 4.101 4.340 -0.001 0.000 0.428 58 R C 0.771 177.127 176.300 0.093 0.000 1.079 58 R CA 1.790 57.990 56.100 0.167 0.000 1.269 58 R CB -1.925 28.494 30.300 0.199 0.000 1.856 58 R HN 0.877 nan 8.270 nan 0.000 0.551 59 M N -2.857 116.792 119.600 0.081 0.000 2.809 59 M HA 0.555 5.034 4.480 -0.001 0.000 0.388 59 M C 0.322 176.654 176.300 0.053 0.000 1.248 59 M CA 0.286 55.626 55.300 0.067 0.000 0.885 59 M CB 1.431 34.072 32.600 0.068 0.000 1.386 59 M HN 0.129 nan 8.290 nan 0.000 0.509 60 A N 1.202 124.047 122.820 0.040 0.000 2.667 60 A HA -0.160 4.159 4.320 -0.001 0.000 0.298 60 A C 0.393 178.001 177.584 0.039 0.000 1.483 60 A CA 1.323 53.379 52.037 0.031 0.000 0.738 60 A CB -1.937 17.080 19.000 0.028 0.000 1.067 60 A HN 0.831 nan 8.150 nan 0.000 0.451 61 I N -1.851 118.743 120.570 0.039 0.000 4.967 61 I HA 0.073 4.242 4.170 -0.001 0.000 0.361 61 I C 1.671 177.807 176.117 0.031 0.000 1.230 61 I CA 1.055 62.377 61.300 0.037 0.000 1.420 61 I CB 0.441 38.464 38.000 0.039 0.000 1.716 61 I HN 0.992 nan 8.210 nan 0.000 0.578 62 C N 0.455 119.772 119.300 0.028 0.000 2.519 62 C HA 0.669 5.128 4.460 -0.001 0.000 0.281 62 C C 1.817 176.816 174.990 0.014 0.000 1.331 62 C CA 0.584 59.613 59.018 0.018 0.000 1.725 62 C CB -0.568 27.178 27.740 0.010 0.000 2.079 62 C HN 0.888 nan 8.230 nan 0.000 0.496 63 G N 0.878 109.685 108.800 0.013 0.000 2.167 63 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.194 63 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.194 63 G C 0.575 175.461 174.900 -0.024 0.000 1.027 63 G CA 0.872 45.969 45.100 -0.005 0.000 0.717 63 G HN 1.343 nan 8.290 nan 0.000 0.501 64 S N -2.304 113.396 115.700 -0.001 0.000 2.505 64 S HA 0.125 4.594 4.470 -0.001 0.000 0.216 64 S C 2.200 176.812 174.600 0.020 0.000 1.018 64 S CA 1.222 59.422 58.200 -0.000 0.000 0.911 64 S CB 0.038 63.254 63.200 0.027 0.000 0.818 64 S HN 0.640 nan 8.310 nan 0.000 0.497 65 C N 2.577 121.895 119.300 0.029 0.000 2.391 65 C HA 0.091 4.550 4.460 -0.001 0.000 0.276 65 C C 1.992 176.971 174.990 -0.019 0.000 1.217 65 C CA 0.745 59.773 59.018 0.015 0.000 1.766 65 C CB -1.893 25.839 27.740 -0.012 0.000 2.046 65 C HN 0.798 nan 8.230 nan 0.000 0.475 66 G N 1.996 110.771 108.800 -0.040 0.000 2.930 66 G HA2 0.059 4.018 3.960 -0.001 0.000 0.322 66 G HA3 0.059 4.018 3.960 -0.001 0.000 0.322 66 G C -0.369 174.518 174.900 -0.021 0.000 0.250 66 G CA 1.273 46.347 45.100 -0.043 0.000 1.215 66 G HN 0.796 nan 8.290 nan 0.000 0.231 67 M N 1.783 121.373 119.600 -0.016 0.000 2.682 67 M HA 0.658 5.137 4.480 -0.001 0.000 0.272 67 M C -0.825 175.471 176.300 -0.008 0.000 1.232 67 M CA -1.410 53.885 55.300 -0.009 0.000 0.849 67 M CB 1.608 34.184 32.600 -0.040 0.000 1.695 67 M HN 0.080 nan 8.290 nan 0.000 0.481 68 M N 2.445 122.047 119.600 0.003 0.000 2.216 68 M HA 0.547 5.027 4.480 -0.001 0.000 0.356 68 M C -1.007 175.269 176.300 -0.040 0.000 1.205 68 M CA -0.649 54.654 55.300 0.006 0.000 1.122 68 M CB 1.098 33.717 32.600 0.032 0.000 1.571 68 M HN 0.620 nan 8.290 nan 0.000 0.464 69 V N 4.863 124.751 119.914 -0.043 0.000 2.419 69 V HA 0.300 4.420 4.120 -0.001 0.000 0.287 69 V C 0.104 176.182 176.094 -0.026 0.000 1.017 69 V CA -0.865 61.369 62.300 -0.111 0.000 0.844 69 V CB 1.233 32.923 31.823 -0.222 0.000 1.011 69 V HN 0.920 nan 8.190 nan 0.000 0.429 70 N N 4.351 123.045 118.700 -0.011 0.000 2.708 70 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 70 N C 0.742 176.296 175.510 0.073 0.000 1.097 70 N CA 1.268 54.353 53.050 0.058 0.000 0.710 70 N CB -1.009 37.564 38.487 0.145 0.000 1.032 70 N HN 0.922 nan 8.380 nan 0.000 0.551 71 N N -3.670 115.065 118.700 0.058 0.000 2.948 71 N HA -0.181 4.558 4.740 -0.001 0.000 0.239 71 N C -0.869 174.712 175.510 0.119 0.000 0.954 71 N CA 1.180 54.275 53.050 0.076 0.000 0.941 71 N CB -1.111 37.414 38.487 0.064 0.000 1.101 71 N HN 0.205 nan 8.380 nan 0.000 0.579 72 V N 1.999 121.985 119.914 0.119 0.000 2.304 72 V HA 0.260 4.379 4.120 -0.001 0.000 0.269 72 V C -2.019 174.127 176.094 0.088 0.000 1.036 72 V CA -1.239 61.151 62.300 0.151 0.000 0.840 72 V CB 1.327 33.248 31.823 0.164 0.000 1.036 72 V HN -0.147 nan 8.190 nan 0.000 0.466 73 P HA 0.014 nan 4.420 nan 0.000 0.251 73 P C -0.263 177.036 177.300 -0.002 0.000 1.154 73 P CA 0.873 63.997 63.100 0.041 0.000 0.805 73 P CB 0.092 31.816 31.700 0.041 0.000 0.759 74 K N 2.506 122.895 120.400 -0.018 0.000 2.443 74 K HA 0.517 4.836 4.320 -0.001 0.000 0.251 74 K C -0.398 176.163 176.600 -0.066 0.000 0.972 74 K CA -1.065 55.196 56.287 -0.044 0.000 0.833 74 K CB 1.903 34.373 32.500 -0.050 0.000 1.317 74 K HN 0.223 nan 8.250 nan 0.000 0.441 75 L N 2.060 123.236 121.223 -0.078 0.000 2.305 75 L HA 0.197 4.536 4.340 -0.001 0.000 0.281 75 L C 1.324 178.115 176.870 -0.132 0.000 1.085 75 L CA -0.171 54.618 54.840 -0.085 0.000 0.813 75 L CB 1.359 43.375 42.059 -0.071 0.000 1.157 75 L HN 0.932 nan 8.230 nan 0.000 0.436 76 A N 2.938 125.677 122.820 -0.136 0.000 1.865 76 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 76 A C 2.290 179.739 177.584 -0.225 0.000 1.191 76 A CA 1.996 53.916 52.037 -0.195 0.000 0.623 76 A CB -1.010 17.862 19.000 -0.214 0.000 0.826 76 A HN 1.020 nan 8.150 nan 0.000 0.444 77 C N -0.682 118.519 119.300 -0.164 0.000 2.409 77 C HA -0.004 4.455 4.460 -0.001 0.000 0.284 77 C C 2.417 177.238 174.990 -0.283 0.000 1.354 77 C CA 1.382 60.297 59.018 -0.172 0.000 1.787 77 C CB -1.316 26.392 27.740 -0.052 0.000 1.900 77 C HN 0.643 nan 8.230 nan 0.000 0.520 78 K N 1.037 121.269 120.400 -0.279 0.000 2.262 78 K HA 0.028 4.347 4.320 -0.001 0.000 0.200 78 K C 0.481 176.687 176.600 -0.657 0.000 1.049 78 K CA 0.698 56.782 56.287 -0.338 0.000 0.979 78 K CB -0.064 32.351 32.500 -0.142 0.000 0.773 78 K HN 0.497 nan 8.250 nan 0.000 0.474 79 T N 0.995 115.231 114.554 -0.530 0.000 2.918 79 T HA 0.208 4.557 4.350 -0.001 0.000 0.302 79 T C -0.441 173.838 174.700 -0.701 0.000 1.045 79 T CA 0.170 62.003 62.100 -0.444 0.000 1.114 79 T CB 0.334 69.047 68.868 -0.259 0.000 0.965 79 T HN 0.020 nan 8.240 nan 0.000 0.540 80 F N 1.561 121.542 119.950 0.053 0.000 2.562 80 F HA 0.324 4.850 4.527 -0.001 0.000 0.319 80 F C 0.574 176.408 175.800 0.056 0.000 1.154 80 F CA -1.106 56.914 58.000 0.033 0.000 0.931 80 F CB 1.233 40.256 39.000 0.038 0.000 1.198 80 F HN 0.270 nan 8.300 nan 0.000 0.444 81 L N 2.740 124.044 121.223 0.135 0.000 2.263 81 L HA -0.219 4.120 4.340 -0.001 0.000 0.216 81 L C 2.644 179.478 176.870 -0.060 0.000 1.111 81 L CA 1.495 56.328 54.840 -0.013 0.000 0.773 81 L CB -0.906 41.031 42.059 -0.204 0.000 0.906 81 L HN 0.611 nan 8.230 nan 0.000 0.439 82 R N -0.440 120.075 120.500 0.025 0.000 2.204 82 R HA -0.209 4.130 4.340 -0.001 0.000 0.253 82 R C 0.929 177.233 176.300 0.007 0.000 1.172 82 R CA 1.985 58.097 56.100 0.020 0.000 0.994 82 R CB -0.766 29.578 30.300 0.072 0.000 0.874 82 R HN 0.429 nan 8.270 nan 0.000 0.462 83 D N -0.703 119.724 120.400 0.045 0.000 2.389 83 D HA -0.004 4.635 4.640 -0.001 0.000 0.206 83 D C -0.022 176.115 176.300 -0.273 0.000 1.055 83 D CA 0.469 54.401 54.000 -0.113 0.000 0.856 83 D CB 0.285 40.970 40.800 -0.191 0.000 0.957 83 D HN 0.345 nan 8.370 nan 0.000 0.509 84 Y N 1.267 121.526 120.300 -0.067 0.000 2.781 84 Y HA 0.099 4.648 4.550 -0.001 0.000 0.326 84 Y C 1.835 177.691 175.900 -0.072 0.000 1.019 84 Y CA -0.410 57.656 58.100 -0.058 0.000 1.372 84 Y CB -0.099 38.327 38.460 -0.056 0.000 1.260 84 Y HN -0.135 nan 8.280 nan 0.000 0.546 85 T N -4.107 110.457 114.554 0.016 0.000 2.977 85 T HA -0.153 4.197 4.350 -0.001 0.000 0.271 85 T C 0.813 175.540 174.700 0.045 0.000 1.105 85 T CA 1.460 63.568 62.100 0.014 0.000 1.116 85 T CB 0.006 68.889 68.868 0.025 0.000 0.878 85 T HN 0.274 nan 8.240 nan 0.000 0.509 86 D N 1.512 121.940 120.400 0.047 0.000 2.388 86 D HA 0.414 5.053 4.640 -0.001 0.000 0.221 86 D C 0.848 177.191 176.300 0.071 0.000 1.133 86 D CA 0.267 54.297 54.000 0.050 0.000 0.831 86 D CB 0.414 41.232 40.800 0.031 0.000 0.962 86 D HN 0.676 nan 8.370 nan 0.000 0.502 87 G N 1.145 110.001 108.800 0.093 0.000 2.435 87 G HA2 0.160 4.119 3.960 -0.001 0.000 0.603 87 G HA3 0.160 4.119 3.960 -0.001 0.000 0.603 87 G C -1.354 173.620 174.900 0.123 0.000 1.496 87 G CA -0.993 44.169 45.100 0.103 0.000 0.896 87 G HN 0.056 nan 8.290 nan 0.000 0.657 88 M N 1.900 121.539 119.600 0.065 0.000 2.221 88 M HA 0.583 5.062 4.480 -0.001 0.000 0.259 88 M C -1.090 175.170 176.300 -0.068 0.000 1.001 88 M CA -0.762 54.527 55.300 -0.019 0.000 1.009 88 M CB 1.450 33.993 32.600 -0.094 0.000 1.939 88 M HN 0.556 nan 8.290 nan 0.000 0.477 89 K N 4.158 124.512 120.400 -0.076 0.000 2.292 89 K HA 0.751 5.070 4.320 -0.001 0.000 0.257 89 K C -1.854 174.680 176.600 -0.110 0.000 0.940 89 K CA -0.651 55.575 56.287 -0.102 0.000 0.811 89 K CB 1.762 34.227 32.500 -0.058 0.000 1.120 89 K HN 0.559 nan 8.250 nan 0.000 0.428 90 V N 4.117 123.959 119.914 -0.119 0.000 2.448 90 V HA 0.391 4.510 4.120 -0.001 0.000 0.295 90 V C -0.586 175.474 176.094 -0.058 0.000 1.025 90 V CA -0.703 61.538 62.300 -0.098 0.000 0.859 90 V CB 1.473 33.227 31.823 -0.115 0.000 0.988 90 V HN 0.871 nan 8.190 nan 0.000 0.431 91 E N 2.132 122.314 120.200 -0.031 0.000 2.410 91 E HA 0.776 5.125 4.350 -0.001 0.000 0.269 91 E C -0.460 176.151 176.600 0.019 0.000 0.937 91 E CA -1.027 55.374 56.400 0.001 0.000 0.793 91 E CB 2.399 32.105 29.700 0.010 0.000 1.314 91 E HN 0.756 nan 8.360 nan 0.000 0.447 92 A N 1.007 123.852 122.820 0.041 0.000 2.406 92 A HA 0.163 4.482 4.320 -0.001 0.000 0.243 92 A C -0.082 177.556 177.584 0.089 0.000 1.082 92 A CA -0.385 51.687 52.037 0.059 0.000 0.786 92 A CB 0.078 19.118 19.000 0.068 0.000 1.029 92 A HN 0.484 nan 8.150 nan 0.000 0.495 93 L N 1.746 123.035 121.223 0.109 0.000 2.737 93 L HA 0.217 4.556 4.340 -0.001 0.000 0.275 93 L C 1.072 178.125 176.870 0.305 0.000 1.179 93 L CA 1.012 55.971 54.840 0.198 0.000 0.970 93 L CB -1.108 41.075 42.059 0.207 0.000 1.268 93 L HN 0.858 nan 8.230 nan 0.000 0.485 94 A N 4.879 127.827 122.820 0.213 0.000 2.455 94 A HA 0.135 4.454 4.320 -0.001 0.000 0.244 94 A C 1.125 178.796 177.584 0.146 0.000 1.099 94 A CA 0.416 52.551 52.037 0.164 0.000 0.786 94 A CB -0.125 18.944 19.000 0.114 0.000 1.051 94 A HN 0.948 nan 8.150 nan 0.000 0.508 95 N N -2.042 116.693 118.700 0.059 0.000 2.741 95 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 95 N C -0.960 174.468 175.510 -0.135 0.000 1.115 95 N CA 1.741 54.759 53.050 -0.052 0.000 0.724 95 N CB -1.445 37.051 38.487 0.014 0.000 1.090 95 N HN 0.476 nan 8.380 nan 0.000 0.558 96 F N -0.280 119.760 119.950 0.151 0.000 2.613 96 F HA 0.473 4.999 4.527 -0.002 0.000 0.314 96 F C -2.022 173.816 175.800 0.064 0.000 1.075 96 F CA -2.124 55.964 58.000 0.148 0.000 0.945 96 F CB 1.322 40.406 39.000 0.139 0.000 1.310 96 F HN -0.326 nan 8.300 nan 0.000 0.467 97 P HA 0.341 nan 4.420 nan 0.000 0.279 97 P C -0.479 176.882 177.300 0.101 0.000 1.318 97 P CA 0.016 63.200 63.100 0.140 0.000 0.819 97 P CB 0.178 31.955 31.700 0.128 0.000 0.927 98 I N 3.751 124.343 120.570 0.037 0.000 2.471 98 I HA -0.043 4.126 4.170 -0.001 0.000 0.294 98 I C 1.531 177.660 176.117 0.020 0.000 1.123 98 I CA 0.044 61.350 61.300 0.009 0.000 1.336 98 I CB 0.405 38.364 38.000 -0.068 0.000 1.430 98 I HN 0.371 nan 8.210 nan 0.000 0.533 99 E N 4.814 125.065 120.200 0.086 0.000 2.006 99 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 99 E C 0.788 177.543 176.600 0.258 0.000 0.993 99 E CA 1.210 57.694 56.400 0.141 0.000 0.808 99 E CB 0.070 29.826 29.700 0.093 0.000 0.764 99 E HN 0.478 nan 8.360 nan 0.000 0.449 100 R N 0.555 121.186 120.500 0.218 0.000 2.522 100 R HA 0.131 4.470 4.340 -0.001 0.000 0.283 100 R C -0.265 176.161 176.300 0.210 0.000 1.074 100 R CA 0.044 56.291 56.100 0.246 0.000 0.925 100 R CB 0.699 31.072 30.300 0.121 0.000 1.205 100 R HN -0.120 nan 8.270 nan 0.000 0.436 101 D N 2.466 123.024 120.400 0.263 0.000 4.304 101 D HA -0.334 4.305 4.640 -0.001 0.000 0.242 101 D C 0.466 176.857 176.300 0.152 0.000 0.625 101 D CA 2.619 56.741 54.000 0.204 0.000 0.997 101 D CB -0.428 40.469 40.800 0.160 0.000 0.459 101 D HN 0.576 nan 8.370 nan 0.000 0.378 102 L N 0.902 122.208 121.223 0.138 0.000 2.872 102 L HA 0.244 4.583 4.340 -0.001 0.000 0.245 102 L C -0.098 176.832 176.870 0.100 0.000 1.211 102 L CA -0.216 54.690 54.840 0.111 0.000 1.013 102 L CB 0.820 42.945 42.059 0.110 0.000 1.326 102 L HN -0.067 nan 8.230 nan 0.000 0.525 103 V N 1.035 121.007 119.914 0.096 0.000 2.384 103 V HA 0.319 4.438 4.120 -0.001 0.000 0.287 103 V C 0.292 176.409 176.094 0.039 0.000 1.020 103 V CA -0.753 61.583 62.300 0.061 0.000 0.850 103 V CB 1.934 33.795 31.823 0.063 0.000 0.987 103 V HN 0.058 nan 8.190 nan 0.000 0.436 104 V N 1.435 121.339 119.914 -0.017 0.000 2.966 104 V HA 0.625 4.744 4.120 -0.001 0.000 0.317 104 V C -0.127 175.925 176.094 -0.069 0.000 1.070 104 V CA -0.847 61.431 62.300 -0.037 0.000 1.008 104 V CB 1.866 33.621 31.823 -0.113 0.000 1.070 104 V HN 0.807 nan 8.190 nan 0.000 0.457 105 D N 2.449 122.842 120.400 -0.012 0.000 2.441 105 D HA 0.294 4.933 4.640 -0.001 0.000 0.221 105 D C 0.852 177.141 176.300 -0.019 0.000 1.156 105 D CA -0.352 53.658 54.000 0.016 0.000 0.896 105 D CB 0.723 41.576 40.800 0.089 0.000 1.028 105 D HN 0.490 nan 8.370 nan 0.000 0.509 106 M N 2.164 121.699 119.600 -0.107 0.000 2.659 106 M HA -0.032 4.447 4.480 -0.001 0.000 0.243 106 M C 1.563 177.911 176.300 0.081 0.000 1.111 106 M CA 0.407 55.630 55.300 -0.129 0.000 1.070 106 M CB -0.915 31.594 32.600 -0.152 0.000 1.525 106 M HN 0.352 nan 8.290 nan 0.000 0.517 107 T N -0.134 114.479 114.554 0.100 0.000 2.620 107 T HA -0.261 4.088 4.350 -0.001 0.000 0.267 107 T C 1.714 176.516 174.700 0.169 0.000 1.044 107 T CA 2.339 64.509 62.100 0.117 0.000 1.161 107 T CB -0.560 68.377 68.868 0.116 0.000 0.862 107 T HN 0.454 nan 8.240 nan 0.000 0.438 108 H N 0.524 119.695 119.070 0.169 0.000 2.289 108 H HA -0.098 4.457 4.556 -0.002 0.000 0.296 108 H C 1.919 177.339 175.328 0.154 0.000 1.091 108 H CA 1.894 58.059 56.048 0.196 0.000 1.274 108 H CB -0.800 29.156 29.762 0.323 0.000 1.364 108 H HN 0.350 nan 8.280 nan 0.000 0.490 109 F N 0.796 120.711 119.950 -0.058 0.000 2.063 109 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 109 F C 2.112 177.761 175.800 -0.253 0.000 1.109 109 F CA 1.714 59.541 58.000 -0.290 0.000 1.212 109 F CB -0.556 38.265 39.000 -0.299 0.000 0.973 109 F HN 0.172 nan 8.300 nan 0.000 0.480 110 I N 0.701 121.149 120.570 -0.203 0.000 2.099 110 I HA -0.312 3.857 4.170 -0.001 0.000 0.239 110 I C 2.478 178.436 176.117 -0.264 0.000 1.066 110 I CA 1.903 63.039 61.300 -0.272 0.000 1.324 110 I CB -1.766 36.189 38.000 -0.075 0.000 1.037 110 I HN 0.325 nan 8.210 nan 0.000 0.401 111 E N 0.942 121.047 120.200 -0.159 0.000 2.136 111 E HA -0.245 4.104 4.350 -0.001 0.000 0.202 111 E C 2.275 178.756 176.600 -0.199 0.000 1.019 111 E CA 2.235 58.560 56.400 -0.126 0.000 0.819 111 E CB 0.143 29.815 29.700 -0.046 0.000 0.739 111 E HN 0.435 nan 8.360 nan 0.000 0.458 112 S N 0.406 115.910 115.700 -0.328 0.000 2.359 112 S HA -0.183 4.286 4.470 -0.001 0.000 0.224 112 S C 1.835 176.241 174.600 -0.324 0.000 1.035 112 S CA 0.976 58.964 58.200 -0.353 0.000 1.018 112 S CB -0.321 62.593 63.200 -0.476 0.000 0.876 112 S HN 0.195 nan 8.310 nan 0.000 0.448 113 L N 1.868 122.819 121.223 -0.454 0.000 2.046 113 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 113 L C 2.106 178.848 176.870 -0.214 0.000 1.077 113 L CA 1.734 56.336 54.840 -0.396 0.000 0.747 113 L CB -0.706 41.006 42.059 -0.579 0.000 0.896 113 L HN 0.302 nan 8.230 nan 0.000 0.432 114 E N -1.350 118.743 120.200 -0.178 0.000 2.427 114 E HA -0.031 4.318 4.350 -0.001 0.000 0.196 114 E C 1.865 178.426 176.600 -0.065 0.000 1.028 114 E CA 0.574 56.922 56.400 -0.087 0.000 0.864 114 E CB -0.024 29.635 29.700 -0.069 0.000 0.813 114 E HN 0.533 nan 8.360 nan 0.000 0.514 115 A N 0.954 123.715 122.820 -0.099 0.000 2.178 115 A HA -0.007 4.312 4.320 -0.001 0.000 0.211 115 A C 1.752 179.288 177.584 -0.079 0.000 1.157 115 A CA 0.271 52.263 52.037 -0.074 0.000 0.780 115 A CB -0.202 18.752 19.000 -0.077 0.000 0.828 115 A HN 0.228 nan 8.150 nan 0.000 0.476 116 I N -4.628 115.880 120.570 -0.103 0.000 3.941 116 I HA 0.278 4.447 4.170 -0.001 0.000 0.335 116 I C -0.247 175.761 176.117 -0.181 0.000 1.402 116 I CA -0.927 60.305 61.300 -0.113 0.000 1.112 116 I CB -0.157 37.784 38.000 -0.097 0.000 1.043 116 I HN -0.099 nan 8.210 nan 0.000 0.395 117 K N 1.072 121.350 120.400 -0.204 0.000 3.974 117 K HA -0.122 4.197 4.320 -0.001 0.000 0.280 117 K C -2.006 174.203 176.600 -0.652 0.000 0.949 117 K CA 0.411 56.403 56.287 -0.493 0.000 0.817 117 K CB -1.530 30.593 32.500 -0.628 0.000 1.535 117 K HN 0.358 nan 8.250 nan 0.000 0.444 118 P HA 0.005 nan 4.420 nan 0.000 0.228 118 P C -0.871 176.025 177.300 -0.673 0.000 1.748 118 P CA 0.193 63.114 63.100 -0.298 0.000 0.909 118 P CB -0.667 31.057 31.700 0.039 0.000 1.882 119 Y N -2.045 117.741 120.300 -0.856 0.000 2.597 119 Y HA 0.487 5.036 4.550 -0.001 0.000 0.340 119 Y C -0.027 175.501 175.900 -0.620 0.000 1.097 119 Y CA -2.299 55.336 58.100 -0.776 0.000 1.037 119 Y CB 0.410 38.661 38.460 -0.347 0.000 1.305 119 Y HN -0.305 nan 8.280 nan 0.000 0.463 120 I N 3.335 123.780 120.570 -0.207 0.000 2.815 120 I HA 0.126 4.295 4.170 -0.001 0.000 0.291 120 I C 0.055 176.186 176.117 0.024 0.000 1.209 120 I CA 0.338 61.595 61.300 -0.072 0.000 1.431 120 I CB -0.245 37.767 38.000 0.019 0.000 1.351 120 I HN 0.643 nan 8.210 nan 0.000 0.585 121 I N 2.368 122.943 120.570 0.009 0.000 2.908 121 I HA 0.413 4.582 4.170 -0.001 0.000 0.300 121 I C 0.611 176.771 176.117 0.071 0.000 1.385 121 I CA -0.562 60.763 61.300 0.042 0.000 1.004 121 I CB 2.005 39.996 38.000 -0.015 0.000 1.309 121 I HN 0.657 nan 8.210 nan 0.000 0.449 122 G N 2.364 111.197 108.800 0.055 0.000 2.179 122 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 122 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 122 G C -0.036 174.862 174.900 -0.004 0.000 0.977 122 G CA -0.139 44.984 45.100 0.038 0.000 0.641 122 G HN 0.602 nan 8.290 nan 0.000 0.533 123 N N 0.416 119.141 118.700 0.042 0.000 2.424 123 N HA 0.488 5.227 4.740 -0.001 0.000 0.271 123 N C 1.419 176.926 175.510 -0.005 0.000 0.985 123 N CA 0.415 53.474 53.050 0.016 0.000 0.921 123 N CB 1.545 40.090 38.487 0.097 0.000 1.149 123 N HN 0.278 nan 8.380 nan 0.000 0.492 124 S N 2.391 118.072 115.700 -0.033 0.000 2.470 124 S HA 0.055 4.525 4.470 -0.001 0.000 0.222 124 S C 1.033 175.626 174.600 -0.011 0.000 1.024 124 S CA -0.127 58.059 58.200 -0.024 0.000 0.931 124 S CB 0.380 63.557 63.200 -0.037 0.000 0.791 124 S HN 0.561 nan 8.310 nan 0.000 0.513 125 R N 2.669 123.166 120.500 -0.006 0.000 2.619 125 R HA 0.068 4.407 4.340 -0.001 0.000 0.268 125 R C -0.103 176.200 176.300 0.005 0.000 0.990 125 R CA 1.198 57.300 56.100 0.003 0.000 1.092 125 R CB 0.098 30.407 30.300 0.015 0.000 0.935 125 R HN 0.517 nan 8.270 nan 0.000 0.415 126 T N 0.264 114.820 114.554 0.004 0.000 2.927 126 T HA 0.514 4.863 4.350 -0.001 0.000 0.286 126 T C 1.240 175.943 174.700 0.005 0.000 1.040 126 T CA -0.450 61.652 62.100 0.003 0.000 1.010 126 T CB 1.654 70.522 68.868 -0.001 0.000 1.177 126 T HN 0.589 nan 8.240 nan 0.000 0.546 127 A N 1.633 124.456 122.820 0.004 0.000 1.881 127 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 127 A C 1.980 179.568 177.584 0.005 0.000 1.215 127 A CA 2.475 54.514 52.037 0.005 0.000 0.648 127 A CB -1.481 17.520 19.000 0.002 0.000 0.832 127 A HN 1.004 nan 8.150 nan 0.000 0.455 128 D N -0.266 120.136 120.400 0.003 0.000 2.182 128 D HA -0.226 4.413 4.640 -0.001 0.000 0.201 128 D C 1.501 177.804 176.300 0.005 0.000 0.986 128 D CA 1.430 55.432 54.000 0.003 0.000 0.847 128 D CB -0.734 40.066 40.800 0.001 0.000 0.942 128 D HN 0.719 nan 8.370 nan 0.000 0.467 129 Q N 0.830 120.633 119.800 0.005 0.000 2.515 129 Q HA 0.253 4.592 4.340 -0.001 0.000 0.214 129 Q C 1.074 177.080 176.000 0.010 0.000 0.971 129 Q CA 0.331 56.138 55.803 0.007 0.000 0.952 129 Q CB 0.155 28.897 28.738 0.007 0.000 0.999 129 Q HN 0.432 nan 8.270 nan 0.000 0.524 130 G N 1.007 109.813 108.800 0.010 0.000 2.568 130 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.222 130 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.222 130 G C -0.076 174.834 174.900 0.017 0.000 1.321 130 G CA -0.372 44.736 45.100 0.013 0.000 0.893 130 G HN 0.319 nan 8.290 nan 0.000 0.569 131 T N -0.993 113.573 114.554 0.020 0.000 2.934 131 T HA 0.604 4.953 4.350 -0.001 0.000 0.283 131 T C 0.240 174.958 174.700 0.031 0.000 1.005 131 T CA -0.538 61.577 62.100 0.025 0.000 1.041 131 T CB 1.429 70.313 68.868 0.026 0.000 1.042 131 T HN 0.678 nan 8.240 nan 0.000 0.505 132 N N 2.125 120.848 118.700 0.039 0.000 2.452 132 N HA 0.102 4.841 4.740 -0.001 0.000 0.266 132 N C -0.141 175.397 175.510 0.047 0.000 1.175 132 N CA -0.220 52.859 53.050 0.047 0.000 0.945 132 N CB 0.409 38.932 38.487 0.060 0.000 1.063 132 N HN 0.540 nan 8.380 nan 0.000 0.472 133 I N 2.447 123.043 120.570 0.043 0.000 2.471 133 I HA -0.024 4.145 4.170 -0.001 0.000 0.294 133 I C 0.821 176.965 176.117 0.045 0.000 1.123 133 I CA 0.515 61.838 61.300 0.039 0.000 1.336 133 I CB -0.492 37.527 38.000 0.032 0.000 1.430 133 I HN 0.366 nan 8.210 nan 0.000 0.533 134 Q N 5.239 125.068 119.800 0.048 0.000 2.333 134 Q HA 0.307 4.646 4.340 -0.001 0.000 0.268 134 Q C -0.525 175.499 176.000 0.040 0.000 1.007 134 Q CA -0.553 55.283 55.803 0.056 0.000 0.810 134 Q CB 1.522 30.311 28.738 0.085 0.000 1.264 134 Q HN 0.590 nan 8.270 nan 0.000 0.452 135 T N 5.798 120.370 114.554 0.031 0.000 2.932 135 T HA 0.063 4.412 4.350 -0.001 0.000 0.312 135 T C -1.636 173.065 174.700 0.002 0.000 1.071 135 T CA -0.902 61.207 62.100 0.015 0.000 1.128 135 T CB 0.685 69.561 68.868 0.012 0.000 0.984 135 T HN 0.562 nan 8.240 nan 0.000 0.549 136 P HA -0.031 nan 4.420 nan 0.000 0.220 136 P C 1.302 178.575 177.300 -0.046 0.000 1.152 136 P CA 0.768 63.852 63.100 -0.028 0.000 0.812 136 P CB -0.003 31.683 31.700 -0.023 0.000 0.792 137 A N 0.276 123.076 122.820 -0.032 0.000 2.076 137 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 137 A C 2.224 179.786 177.584 -0.036 0.000 1.160 137 A CA 1.375 53.392 52.037 -0.034 0.000 0.653 137 A CB -1.125 17.864 19.000 -0.018 0.000 0.801 137 A HN 0.276 nan 8.150 nan 0.000 0.455 138 Q N -1.546 118.238 119.800 -0.027 0.000 2.354 138 Q HA 0.180 4.519 4.340 -0.001 0.000 0.203 138 Q C 1.971 177.929 176.000 -0.070 0.000 0.933 138 Q CA 0.619 56.416 55.803 -0.010 0.000 0.901 138 Q CB -0.023 28.733 28.738 0.031 0.000 1.007 138 Q HN 0.688 nan 8.270 nan 0.000 0.495 139 M N 0.072 119.581 119.600 -0.152 0.000 2.193 139 M HA -0.017 4.462 4.480 -0.001 0.000 0.265 139 M C 2.197 178.225 176.300 -0.454 0.000 1.071 139 M CA 0.978 56.026 55.300 -0.421 0.000 1.140 139 M CB -0.112 32.335 32.600 -0.255 0.000 1.369 139 M HN 0.206 nan 8.290 nan 0.000 0.423 140 A N 0.529 123.219 122.820 -0.216 0.000 2.139 140 A HA -0.173 4.146 4.320 -0.001 0.000 0.221 140 A C 2.005 179.493 177.584 -0.160 0.000 1.159 140 A CA 1.369 53.304 52.037 -0.170 0.000 0.662 140 A CB -0.492 18.428 19.000 -0.133 0.000 0.796 140 A HN 0.327 nan 8.150 nan 0.000 0.463 141 K N -0.707 119.601 120.400 -0.154 0.000 2.001 141 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 141 K C 1.674 178.284 176.600 0.016 0.000 1.048 141 K CA 2.017 58.279 56.287 -0.042 0.000 0.932 141 K CB -0.596 31.915 32.500 0.018 0.000 0.715 141 K HN 0.880 nan 8.250 nan 0.000 0.437 142 Y N -1.947 118.351 120.300 -0.003 0.000 2.458 142 Y HA 0.250 4.800 4.550 -0.001 0.000 0.256 142 Y C 1.982 177.873 175.900 -0.015 0.000 1.159 142 Y CA -0.295 57.806 58.100 0.001 0.000 1.261 142 Y CB -0.543 37.854 38.460 -0.104 0.000 1.119 142 Y HN 0.072 nan 8.280 nan 0.000 0.524 143 H N 1.891 120.689 119.070 -0.454 0.000 2.254 143 H HA -0.245 4.310 4.556 -0.001 0.000 0.294 143 H C 1.889 177.091 175.328 -0.210 0.000 1.071 143 H CA 2.601 58.461 56.048 -0.313 0.000 1.228 143 H CB -0.422 29.151 29.762 -0.315 0.000 1.358 143 H HN 0.594 nan 8.280 nan 0.000 0.495 144 Q N -0.457 119.275 119.800 -0.113 0.000 2.325 144 Q HA -0.173 4.166 4.340 -0.001 0.000 0.211 144 Q C 0.995 176.781 176.000 -0.357 0.000 0.988 144 Q CA 1.698 57.307 55.803 -0.323 0.000 0.887 144 Q CB -0.131 28.219 28.738 -0.647 0.000 0.915 144 Q HN 0.358 nan 8.270 nan 0.000 0.440 145 F N -0.978 119.009 119.950 0.062 0.000 2.641 145 F HA 0.199 4.725 4.527 -0.002 0.000 0.302 145 F C 1.199 177.006 175.800 0.012 0.000 1.098 145 F CA 0.027 58.052 58.000 0.042 0.000 1.318 145 F CB 0.714 39.737 39.000 0.039 0.000 1.035 145 F HN 0.034 nan 8.300 nan 0.000 0.551 146 S N -1.645 114.128 115.700 0.123 0.000 2.593 146 S HA 0.311 4.780 4.470 -0.001 0.000 0.236 146 S C 1.467 176.081 174.600 0.022 0.000 0.991 146 S CA 0.066 58.290 58.200 0.040 0.000 0.963 146 S CB 0.174 63.384 63.200 0.017 0.000 0.865 146 S HN 0.222 nan 8.310 nan 0.000 0.488 147 G N 0.671 109.503 108.800 0.053 0.000 3.820 147 G HA2 0.257 4.216 3.960 -0.001 0.000 0.293 147 G HA3 0.257 4.216 3.960 -0.001 0.000 0.293 147 G C -0.008 174.935 174.900 0.071 0.000 1.152 147 G CA -0.436 44.696 45.100 0.053 0.000 0.921 147 G HN 0.533 nan 8.290 nan 0.000 0.544 148 C N 2.044 121.392 119.300 0.080 0.000 2.464 148 C HA 0.352 4.811 4.460 -0.001 0.000 0.370 148 C C 2.085 177.127 174.990 0.087 0.000 1.267 148 C CA -0.951 58.124 59.018 0.095 0.000 1.781 148 C CB -1.301 26.510 27.740 0.119 0.000 2.431 148 C HN 0.589 nan 8.230 nan 0.000 0.556 149 I N 2.807 123.423 120.570 0.076 0.000 3.444 149 I HA 0.116 4.285 4.170 -0.001 0.000 0.287 149 I C 0.484 176.647 176.117 0.075 0.000 1.302 149 I CA 0.478 61.815 61.300 0.062 0.000 1.368 149 I CB -0.513 37.513 38.000 0.042 0.000 1.048 149 I HN 0.739 nan 8.210 nan 0.000 0.487 150 N N 0.845 119.618 118.700 0.121 0.000 2.780 150 N HA -0.203 4.536 4.740 -0.001 0.000 0.248 150 N C 1.077 176.551 175.510 -0.060 0.000 1.102 150 N CA 1.085 54.254 53.050 0.197 0.000 0.697 150 N CB -2.398 36.281 38.487 0.319 0.000 1.028 150 N HN 0.852 nan 8.380 nan 0.000 0.554 151 C N -2.251 117.010 119.300 -0.066 0.000 2.446 151 C HA 0.372 4.831 4.460 -0.001 0.000 0.279 151 C C 2.214 177.071 174.990 -0.222 0.000 1.366 151 C CA 1.191 60.137 59.018 -0.120 0.000 1.763 151 C CB -0.890 26.819 27.740 -0.052 0.000 1.929 151 C HN 1.086 nan 8.230 nan 0.000 0.509 152 G N 1.042 109.690 108.800 -0.254 0.000 2.205 152 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.261 152 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.261 152 G C 0.767 175.731 174.900 0.107 0.000 0.980 152 G CA 0.578 45.548 45.100 -0.217 0.000 0.632 152 G HN 0.600 nan 8.290 nan 0.000 0.533 153 L N 0.724 121.973 121.223 0.044 0.000 2.129 153 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 153 L C 3.402 180.310 176.870 0.064 0.000 1.087 153 L CA 2.321 57.192 54.840 0.052 0.000 0.757 153 L CB -1.082 40.965 42.059 -0.021 0.000 0.896 153 L HN 0.781 nan 8.230 nan 0.000 0.434 154 C N -1.760 117.586 119.300 0.078 0.000 2.401 154 C HA -0.227 4.232 4.460 -0.001 0.000 0.276 154 C C 2.463 177.434 174.990 -0.033 0.000 1.233 154 C CA 0.137 59.165 59.018 0.017 0.000 1.753 154 C CB -1.688 26.070 27.740 0.031 0.000 2.029 154 C HN 0.429 nan 8.230 nan 0.000 0.478 155 Y N 1.848 122.112 120.300 -0.060 0.000 2.509 155 Y HA 0.235 4.785 4.550 -0.001 0.000 0.293 155 Y C 2.652 178.537 175.900 -0.024 0.000 1.133 155 Y CA 0.996 58.989 58.100 -0.177 0.000 1.283 155 Y CB -0.610 37.586 38.460 -0.439 0.000 1.001 155 Y HN 0.418 nan 8.280 nan 0.000 0.555 156 A N -1.133 121.792 122.820 0.175 0.000 2.267 156 A HA 0.449 4.768 4.320 -0.001 0.000 0.213 156 A C 2.120 179.811 177.584 0.179 0.000 1.192 156 A CA 0.746 52.886 52.037 0.172 0.000 0.851 156 A CB -0.440 18.679 19.000 0.198 0.000 0.881 156 A HN 0.266 nan 8.150 nan 0.000 0.494 157 A N -1.200 121.708 122.820 0.146 0.000 1.956 157 A HA 0.150 4.469 4.320 -0.001 0.000 0.212 157 A C 1.263 179.034 177.584 0.312 0.000 1.188 157 A CA 0.807 52.974 52.037 0.216 0.000 0.675 157 A CB -0.831 18.110 19.000 -0.098 0.000 0.845 157 A HN 0.626 nan 8.150 nan 0.000 0.455 158 C N 1.076 120.476 119.300 0.166 0.000 2.514 158 C HA 0.501 4.960 4.460 -0.001 0.000 0.392 158 C C -1.081 174.000 174.990 0.153 0.000 1.294 158 C CA -1.371 57.738 59.018 0.152 0.000 1.957 158 C CB 0.579 28.381 27.740 0.104 0.000 2.541 158 C HN 0.384 nan 8.230 nan 0.000 0.569 159 P HA -0.081 nan 4.420 nan 0.000 0.218 159 P C 1.494 178.809 177.300 0.025 0.000 1.152 159 P CA 1.099 64.229 63.100 0.050 0.000 0.826 159 P CB 0.016 31.724 31.700 0.014 0.000 0.790 160 Q N -1.015 118.780 119.800 -0.009 0.000 2.045 160 Q HA -0.203 4.136 4.340 -0.001 0.000 0.206 160 Q C 2.070 178.073 176.000 0.006 0.000 0.991 160 Q CA 1.495 57.249 55.803 -0.081 0.000 0.851 160 Q CB -1.486 27.095 28.738 -0.261 0.000 0.911 160 Q HN 0.275 nan 8.270 nan 0.000 0.418 161 F N 1.097 121.052 119.950 0.008 0.000 2.091 161 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 161 F C 2.141 177.984 175.800 0.072 0.000 1.103 161 F CA 1.922 60.044 58.000 0.203 0.000 1.228 161 F CB -0.847 38.311 39.000 0.264 0.000 0.984 161 F HN 0.128 nan 8.300 nan 0.000 0.477 162 G N 0.619 109.376 108.800 -0.072 0.000 2.485 162 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.221 162 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.221 162 G C 1.792 176.581 174.900 -0.184 0.000 1.115 162 G CA 1.221 46.206 45.100 -0.191 0.000 0.751 162 G HN 0.474 nan 8.290 nan 0.000 0.567 163 L N -0.537 120.616 121.223 -0.117 0.000 2.084 163 L HA 0.148 4.487 4.340 -0.001 0.000 0.202 163 L C 0.434 177.244 176.870 -0.101 0.000 1.074 163 L CA 0.554 55.339 54.840 -0.093 0.000 0.757 163 L CB -0.068 41.953 42.059 -0.062 0.000 0.918 163 L HN 0.061 nan 8.230 nan 0.000 0.444 164 N N -0.434 118.216 118.700 -0.083 0.000 2.851 164 N HA 0.193 4.932 4.740 -0.001 0.000 0.248 164 N C -2.050 173.446 175.510 -0.023 0.000 1.221 164 N CA -1.374 51.657 53.050 -0.031 0.000 0.847 164 N CB 1.326 39.834 38.487 0.035 0.000 1.150 164 N HN -0.120 nan 8.380 nan 0.000 0.507 165 P HA -0.104 nan 4.420 nan 0.000 0.221 165 P C 0.580 177.926 177.300 0.077 0.000 1.145 165 P CA 1.066 63.947 63.100 -0.365 0.000 0.795 165 P CB 0.415 31.848 31.700 -0.445 0.000 0.775 166 E N -1.706 118.567 120.200 0.121 0.000 2.526 166 E HA -0.072 4.278 4.350 -0.001 0.000 0.198 166 E C 0.263 177.103 176.600 0.401 0.000 1.091 166 E CA -0.228 56.310 56.400 0.230 0.000 0.880 166 E CB -0.423 29.364 29.700 0.144 0.000 0.873 166 E HN 0.242 nan 8.360 nan 0.000 0.527 167 F N 1.617 121.763 119.950 0.326 0.000 2.443 167 F HA 0.080 4.606 4.527 -0.001 0.000 0.353 167 F C 1.205 177.244 175.800 0.398 0.000 1.101 167 F CA -1.116 57.077 58.000 0.321 0.000 1.226 167 F CB 0.531 39.732 39.000 0.334 0.000 1.140 167 F HN -0.129 nan 8.300 nan 0.000 0.557 168 I N 2.815 123.263 120.570 -0.204 0.000 2.830 168 I HA 0.284 4.453 4.170 -0.001 0.000 0.263 168 I C 0.861 176.607 176.117 -0.617 0.000 1.230 168 I CA 0.694 61.808 61.300 -0.309 0.000 1.480 168 I CB -1.120 36.757 38.000 -0.205 0.000 1.095 168 I HN 0.851 nan 8.210 nan 0.000 0.455 169 G N 1.980 109.674 108.800 -1.844 0.000 2.705 169 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.686 169 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.686 169 G C -1.866 172.570 174.900 -0.773 0.000 1.285 169 G CA -0.295 43.903 45.100 -1.504 0.000 0.800 169 G HN 0.146 nan 8.290 nan 0.000 0.611 170 P HA -0.168 nan 4.420 nan 0.000 0.213 170 P C 2.161 179.435 177.300 -0.044 0.000 1.170 170 P CA 2.980 65.977 63.100 -0.172 0.000 0.898 170 P CB -0.173 31.436 31.700 -0.152 0.000 0.787 171 A N 1.002 123.906 122.820 0.140 0.000 1.859 171 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 171 A C 2.610 180.264 177.584 0.116 0.000 1.209 171 A CA 3.199 55.390 52.037 0.256 0.000 0.639 171 A CB -1.816 17.522 19.000 0.563 0.000 0.835 171 A HN 0.263 nan 8.150 nan 0.000 0.450 172 A N -0.049 122.832 122.820 0.101 0.000 1.894 172 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 172 A C 2.155 179.692 177.584 -0.080 0.000 1.237 172 A CA 2.190 54.179 52.037 -0.079 0.000 0.660 172 A CB -0.989 17.928 19.000 -0.138 0.000 0.835 172 A HN 0.611 nan 8.150 nan 0.000 0.461 173 I N -0.830 119.680 120.570 -0.101 0.000 2.142 173 I HA -0.255 3.915 4.170 -0.001 0.000 0.240 173 I C 2.645 178.711 176.117 -0.085 0.000 1.078 173 I CA 1.821 63.056 61.300 -0.108 0.000 1.343 173 I CB -1.269 36.649 38.000 -0.137 0.000 1.046 173 I HN 0.321 nan 8.210 nan 0.000 0.405 174 T N 1.720 116.229 114.554 -0.076 0.000 2.592 174 T HA -0.279 4.070 4.350 -0.001 0.000 0.267 174 T C 1.898 176.588 174.700 -0.017 0.000 1.060 174 T CA 1.960 64.018 62.100 -0.070 0.000 1.167 174 T CB -0.636 68.242 68.868 0.017 0.000 0.863 174 T HN 0.165 nan 8.240 nan 0.000 0.431 175 L N 1.319 122.548 121.223 0.010 0.000 1.990 175 L HA -0.127 4.213 4.340 -0.001 0.000 0.213 175 L C 2.760 179.650 176.870 0.034 0.000 1.072 175 L CA 2.205 57.057 54.840 0.020 0.000 0.755 175 L CB -1.191 40.888 42.059 0.033 0.000 0.889 175 L HN 0.310 nan 8.230 nan 0.000 0.432 176 A N -1.609 121.227 122.820 0.026 0.000 1.903 176 A HA -0.361 3.958 4.320 -0.001 0.000 0.219 176 A C 2.314 179.936 177.584 0.064 0.000 1.191 176 A CA 2.191 54.251 52.037 0.039 0.000 0.638 176 A CB -1.103 17.884 19.000 -0.021 0.000 0.823 176 A HN 0.712 nan 8.150 nan 0.000 0.451 177 H N -0.365 118.636 119.070 -0.116 0.000 2.423 177 H HA -0.040 4.515 4.556 -0.002 0.000 0.297 177 H C 2.087 177.355 175.328 -0.100 0.000 1.075 177 H CA 1.504 57.465 56.048 -0.145 0.000 1.342 177 H CB -0.162 29.426 29.762 -0.290 0.000 1.395 177 H HN 0.386 nan 8.280 nan 0.000 0.530 178 R N -0.164 120.273 120.500 -0.104 0.000 2.200 178 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 178 R C 0.799 176.814 176.300 -0.475 0.000 1.127 178 R CA 1.389 57.351 56.100 -0.229 0.000 0.989 178 R CB -0.489 29.653 30.300 -0.262 0.000 0.869 178 R HN 0.425 nan 8.270 nan 0.000 0.459 179 Y N 0.052 120.259 120.300 -0.155 0.000 2.479 179 Y HA 0.162 4.711 4.550 -0.001 0.000 0.283 179 Y C 2.085 177.872 175.900 -0.187 0.000 1.109 179 Y CA 0.482 58.456 58.100 -0.210 0.000 1.239 179 Y CB -0.029 38.324 38.460 -0.180 0.000 1.108 179 Y HN 0.095 nan 8.280 nan 0.000 0.548 180 N N 0.312 119.008 118.700 -0.007 0.000 2.106 180 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 180 N C 1.148 176.616 175.510 -0.069 0.000 1.029 180 N CA 1.107 54.143 53.050 -0.023 0.000 0.848 180 N CB -0.246 38.261 38.487 0.034 0.000 1.007 180 N HN 0.300 nan 8.380 nan 0.000 0.423 181 E N 1.092 121.208 120.200 -0.139 0.000 2.515 181 E HA -0.075 4.274 4.350 -0.001 0.000 0.201 181 E C -0.299 176.312 176.600 0.019 0.000 1.071 181 E CA 0.386 56.723 56.400 -0.104 0.000 0.880 181 E CB -0.393 29.167 29.700 -0.232 0.000 0.828 181 E HN 0.264 nan 8.360 nan 0.000 0.540 182 D N 0.135 120.481 120.400 -0.091 0.000 2.412 182 D HA 0.046 4.685 4.640 -0.001 0.000 0.224 182 D C 0.982 177.227 176.300 -0.093 0.000 1.093 182 D CA -0.190 53.732 54.000 -0.129 0.000 0.850 182 D CB 0.873 41.387 40.800 -0.477 0.000 1.046 182 D HN -0.140 nan 8.370 nan 0.000 0.507 183 S N 3.767 119.457 115.700 -0.016 0.000 2.462 183 S HA -0.216 4.253 4.470 -0.001 0.000 0.243 183 S C 1.627 176.129 174.600 -0.164 0.000 1.003 183 S CA 0.715 58.871 58.200 -0.073 0.000 0.970 183 S CB -0.091 63.113 63.200 0.006 0.000 0.762 183 S HN 0.516 nan 8.310 nan 0.000 0.510 184 R N 1.208 121.648 120.500 -0.101 0.000 2.153 184 R HA 0.139 4.479 4.340 -0.001 0.000 0.218 184 R C 0.643 176.860 176.300 -0.138 0.000 1.072 184 R CA 0.916 56.984 56.100 -0.054 0.000 0.990 184 R CB -0.175 30.129 30.300 0.006 0.000 0.889 184 R HN 0.521 nan 8.270 nan 0.000 0.452 185 D N -0.153 120.115 120.400 -0.220 0.000 2.210 185 D HA 0.026 4.665 4.640 -0.001 0.000 0.249 185 D C -0.358 175.709 176.300 -0.389 0.000 1.062 185 D CA -0.116 53.784 54.000 -0.166 0.000 0.891 185 D CB 0.966 41.726 40.800 -0.066 0.000 1.186 185 D HN 0.151 nan 8.370 nan 0.000 0.432 186 H N 0.777 119.841 119.070 -0.011 0.000 2.767 186 H HA 0.311 4.866 4.556 -0.002 0.000 0.260 186 H C 0.868 176.185 175.328 -0.019 0.000 1.172 186 H CA -0.346 55.698 56.048 -0.007 0.000 1.048 186 H CB 1.332 31.093 29.762 -0.002 0.000 1.697 186 H HN 0.407 nan 8.280 nan 0.000 0.606 187 G N 0.594 109.418 108.800 0.040 0.000 4.125 187 G HA2 0.015 3.974 3.960 -0.001 0.000 0.301 187 G HA3 0.015 3.974 3.960 -0.001 0.000 0.301 187 G C 1.202 176.081 174.900 -0.034 0.000 1.273 187 G CA -0.350 44.746 45.100 -0.007 0.000 1.095 187 G HN 0.234 nan 8.290 nan 0.000 0.582 188 K N 1.688 122.081 120.400 -0.012 0.000 1.978 188 K HA -0.177 4.142 4.320 -0.001 0.000 0.214 188 K C 2.620 179.212 176.600 -0.013 0.000 1.049 188 K CA 1.802 58.083 56.287 -0.011 0.000 0.939 188 K CB -0.134 32.370 32.500 0.006 0.000 0.721 188 K HN 0.368 nan 8.250 nan 0.000 0.441 189 K N 0.242 120.641 120.400 -0.001 0.000 2.189 189 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 189 K C 1.418 178.010 176.600 -0.013 0.000 1.046 189 K CA 1.860 58.147 56.287 0.000 0.000 0.928 189 K CB -0.331 32.173 32.500 0.007 0.000 0.720 189 K HN 0.242 nan 8.250 nan 0.000 0.458 190 E N 0.780 120.961 120.200 -0.031 0.000 2.409 190 E HA -0.086 4.263 4.350 -0.001 0.000 0.198 190 E C 1.811 178.374 176.600 -0.061 0.000 1.024 190 E CA 0.768 57.139 56.400 -0.048 0.000 0.861 190 E CB 0.025 29.679 29.700 -0.077 0.000 0.788 190 E HN 0.507 nan 8.360 nan 0.000 0.521 191 R N -0.503 119.963 120.500 -0.056 0.000 2.167 191 R HA 0.197 4.536 4.340 -0.001 0.000 0.201 191 R C 2.287 178.572 176.300 -0.024 0.000 1.024 191 R CA -0.015 56.051 56.100 -0.056 0.000 1.053 191 R CB -0.072 30.190 30.300 -0.065 0.000 0.987 191 R HN 0.069 nan 8.270 nan 0.000 0.493 192 M N 1.292 120.888 119.600 -0.006 0.000 2.113 192 M HA -0.217 4.262 4.480 -0.001 0.000 0.255 192 M C 2.480 178.798 176.300 0.030 0.000 1.073 192 M CA 2.031 57.341 55.300 0.017 0.000 1.091 192 M CB -1.293 31.326 32.600 0.032 0.000 1.309 192 M HN 0.187 nan 8.290 nan 0.000 0.407 193 A N -0.273 122.562 122.820 0.024 0.000 1.971 193 A HA -0.244 4.076 4.320 -0.001 0.000 0.222 193 A C 2.156 179.765 177.584 0.043 0.000 1.182 193 A CA 1.871 53.929 52.037 0.035 0.000 0.649 193 A CB -0.611 18.401 19.000 0.021 0.000 0.818 193 A HN 0.620 nan 8.150 nan 0.000 0.458 194 Q N -1.031 118.783 119.800 0.023 0.000 2.250 194 Q HA 0.137 4.476 4.340 -0.001 0.000 0.200 194 Q C 2.172 178.192 176.000 0.033 0.000 0.941 194 Q CA 0.769 56.587 55.803 0.025 0.000 0.872 194 Q CB -0.174 28.561 28.738 -0.006 0.000 0.965 194 Q HN 0.760 nan 8.270 nan 0.000 0.480 195 L N 0.984 122.216 121.223 0.014 0.000 2.072 195 L HA -0.095 4.244 4.340 -0.001 0.000 0.205 195 L C 1.364 178.256 176.870 0.037 0.000 1.079 195 L CA 0.727 55.560 54.840 -0.012 0.000 0.752 195 L CB -0.414 41.612 42.059 -0.055 0.000 0.906 195 L HN 0.137 nan 8.230 nan 0.000 0.436 196 N N 0.017 118.784 118.700 0.111 0.000 2.567 196 N HA -0.038 4.701 4.740 -0.001 0.000 0.195 196 N C 0.737 176.424 175.510 0.295 0.000 1.242 196 N CA 0.159 53.362 53.050 0.254 0.000 0.884 196 N CB 0.048 38.678 38.487 0.238 0.000 1.007 196 N HN 0.162 nan 8.380 nan 0.000 0.450 197 S N 0.296 116.127 115.700 0.217 0.000 2.634 197 S HA 0.046 4.515 4.470 -0.001 0.000 0.261 197 S C 1.222 175.979 174.600 0.261 0.000 1.271 197 S CA -0.305 58.018 58.200 0.204 0.000 0.985 197 S CB 1.416 64.707 63.200 0.152 0.000 0.968 197 S HN 0.091 nan 8.310 nan 0.000 0.568 198 Q N 0.767 120.687 119.800 0.200 0.000 2.472 198 Q HA 0.201 4.540 4.340 -0.001 0.000 0.208 198 Q C 0.526 176.650 176.000 0.207 0.000 0.958 198 Q CA 1.303 57.219 55.803 0.188 0.000 0.932 198 Q CB -0.048 28.761 28.738 0.119 0.000 1.007 198 Q HN 0.630 nan 8.270 nan 0.000 0.508 199 N N -0.829 118.007 118.700 0.227 0.000 2.177 199 N HA 0.165 4.904 4.740 -0.001 0.000 0.218 199 N C 0.238 175.955 175.510 0.345 0.000 1.182 199 N CA 0.545 53.773 53.050 0.297 0.000 0.882 199 N CB 1.131 39.769 38.487 0.251 0.000 1.052 199 N HN 0.195 nan 8.380 nan 0.000 0.519 200 G N 0.702 109.656 108.800 0.258 0.000 2.714 200 G HA2 0.172 4.131 3.960 -0.001 0.000 0.197 200 G HA3 0.172 4.131 3.960 -0.001 0.000 0.197 200 G C 1.333 176.332 174.900 0.166 0.000 1.449 200 G CA 0.172 45.375 45.100 0.171 0.000 1.065 200 G HN -0.015 nan 8.290 nan 0.000 0.575 201 V N -3.279 116.587 119.914 -0.079 0.000 2.828 201 V HA -0.102 4.017 4.120 -0.001 0.000 0.260 201 V C 1.925 177.825 176.094 -0.324 0.000 1.101 201 V CA 1.390 63.538 62.300 -0.253 0.000 1.123 201 V CB -1.047 30.449 31.823 -0.545 0.000 0.704 201 V HN 0.587 nan 8.190 nan 0.000 0.493 202 W N 0.062 121.389 121.300 0.044 0.000 3.204 202 W HA 0.297 4.956 4.660 -0.002 0.000 0.249 202 W C 2.405 178.901 176.519 -0.037 0.000 1.322 202 W CA 0.455 57.799 57.345 -0.002 0.000 1.593 202 W CB -0.011 29.449 29.460 0.001 0.000 1.122 202 W HN 0.204 nan 8.180 nan 0.000 0.710 203 S N -0.622 115.128 115.700 0.083 0.000 2.539 203 S HA 0.040 4.509 4.470 -0.001 0.000 0.221 203 S C 0.385 174.790 174.600 -0.325 0.000 0.987 203 S CA -0.480 57.658 58.200 -0.102 0.000 0.929 203 S CB -0.331 62.783 63.200 -0.143 0.000 0.832 203 S HN 0.169 nan 8.310 nan 0.000 0.492 204 C N 3.363 122.513 119.300 -0.250 0.000 2.303 204 C HA 0.567 5.026 4.460 -0.001 0.000 0.341 204 C C 1.716 176.675 174.990 -0.051 0.000 1.244 204 C CA -0.179 58.698 59.018 -0.234 0.000 1.765 204 C CB -0.428 27.205 27.740 -0.179 0.000 2.379 204 C HN 0.578 nan 8.230 nan 0.000 0.530 205 T N 2.510 117.051 114.554 -0.021 0.000 3.219 205 T HA 0.137 4.486 4.350 -0.001 0.000 0.249 205 T C 0.701 175.509 174.700 0.180 0.000 1.099 205 T CA -0.179 61.960 62.100 0.065 0.000 0.988 205 T CB -0.707 68.176 68.868 0.025 0.000 0.999 205 T HN 1.149 nan 8.240 nan 0.000 0.550 206 F N 0.884 120.812 119.950 -0.036 0.000 3.039 206 F HA -0.315 4.211 4.527 -0.001 0.000 0.287 206 F C 0.654 176.454 175.800 -0.001 0.000 0.956 206 F CA -0.663 57.327 58.000 -0.017 0.000 0.971 206 F CB -1.507 37.488 39.000 -0.008 0.000 0.943 206 F HN 0.082 nan 8.300 nan 0.000 0.766 207 V N 0.563 120.648 119.914 0.286 0.000 2.343 207 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 207 V C 2.221 178.472 176.094 0.261 0.000 1.051 207 V CA 2.510 64.920 62.300 0.183 0.000 1.036 207 V CB -0.817 31.077 31.823 0.119 0.000 0.654 207 V HN 1.170 nan 8.190 nan 0.000 0.451 208 G N -2.098 106.923 108.800 0.367 0.000 2.258 208 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.233 208 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.233 208 G C 0.794 175.853 174.900 0.265 0.000 1.006 208 G CA 0.479 45.796 45.100 0.360 0.000 0.620 208 G HN 0.391 nan 8.290 nan 0.000 0.511 209 Y N 2.194 122.548 120.300 0.091 0.000 2.384 209 Y HA -0.155 4.394 4.550 -0.002 0.000 0.289 209 Y C 3.029 178.956 175.900 0.044 0.000 1.152 209 Y CA 1.952 60.087 58.100 0.058 0.000 1.258 209 Y CB -0.765 37.722 38.460 0.046 0.000 0.979 209 Y HN 0.787 nan 8.280 nan 0.000 0.549 210 C N -1.838 117.487 119.300 0.042 0.000 2.504 210 C HA -0.174 4.285 4.460 -0.001 0.000 0.285 210 C C 2.737 177.676 174.990 -0.085 0.000 1.225 210 C CA 1.224 60.207 59.018 -0.057 0.000 1.755 210 C CB -1.444 26.280 27.740 -0.025 0.000 2.065 210 C HN 0.436 nan 8.230 nan 0.000 0.452 211 S N 1.350 117.040 115.700 -0.017 0.000 2.493 211 S HA -0.161 4.308 4.470 -0.001 0.000 0.243 211 S C 1.715 176.294 174.600 -0.036 0.000 0.991 211 S CA 1.771 59.969 58.200 -0.003 0.000 0.957 211 S CB -0.599 62.634 63.200 0.054 0.000 0.756 211 S HN 0.777 nan 8.310 nan 0.000 0.521 212 E N 1.491 121.653 120.200 -0.064 0.000 2.216 212 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 212 E C 1.709 178.193 176.600 -0.193 0.000 0.988 212 E CA 1.022 57.376 56.400 -0.078 0.000 0.834 212 E CB -0.009 29.701 29.700 0.017 0.000 0.772 212 E HN 0.460 nan 8.360 nan 0.000 0.479 213 V N -2.053 117.674 119.914 -0.311 0.000 3.621 213 V HA 0.257 4.376 4.120 -0.001 0.000 0.263 213 V C 1.277 177.248 176.094 -0.206 0.000 1.272 213 V CA -0.222 61.906 62.300 -0.286 0.000 1.080 213 V CB -0.854 30.736 31.823 -0.389 0.000 0.816 213 V HN 0.226 nan 8.190 nan 0.000 0.451 214 C N 5.371 124.559 119.300 -0.187 0.000 2.419 214 C HA 0.157 4.616 4.460 -0.001 0.000 0.398 214 C C 0.298 175.128 174.990 -0.266 0.000 1.498 214 C CA 0.166 59.089 59.018 -0.158 0.000 1.494 214 C CB 0.303 27.982 27.740 -0.103 0.000 2.485 214 C HN 0.555 nan 8.230 nan 0.000 0.608 215 P HA 0.014 nan 4.420 nan 0.000 0.245 215 P C 0.653 177.903 177.300 -0.084 0.000 1.206 215 P CA 1.095 64.094 63.100 -0.169 0.000 0.781 215 P CB 0.109 31.769 31.700 -0.067 0.000 0.994 216 K N -0.941 119.441 120.400 -0.030 0.000 2.358 216 K HA 0.082 4.402 4.320 -0.001 0.000 0.200 216 K C -0.206 176.553 176.600 0.266 0.000 1.030 216 K CA -0.152 56.226 56.287 0.152 0.000 1.097 216 K CB -0.407 32.151 32.500 0.098 0.000 0.862 216 K HN 0.189 nan 8.250 nan 0.000 0.534 217 H N -0.882 118.201 119.070 0.021 0.000 2.756 217 H HA -0.106 4.449 4.556 -0.002 0.000 0.315 217 H C 1.015 176.356 175.328 0.022 0.000 1.210 217 H CA 0.417 56.475 56.048 0.017 0.000 1.150 217 H CB -2.518 27.246 29.762 0.003 0.000 1.463 217 H HN -0.088 nan 8.280 nan 0.000 0.427 218 V N -0.613 119.370 119.914 0.115 0.000 2.591 218 V HA -0.134 3.985 4.120 -0.001 0.000 0.249 218 V C 1.552 177.773 176.094 0.213 0.000 1.053 218 V CA 1.297 63.685 62.300 0.147 0.000 1.068 218 V CB -0.157 31.770 31.823 0.173 0.000 0.689 218 V HN 0.900 nan 8.190 nan 0.000 0.462 219 D N -0.408 120.092 120.400 0.166 0.000 2.848 219 D HA -0.130 4.509 4.640 -0.001 0.000 0.245 219 D C -1.111 175.326 176.300 0.229 0.000 1.122 219 D CA 0.777 54.887 54.000 0.182 0.000 0.769 219 D CB -0.301 40.623 40.800 0.205 0.000 1.025 219 D HN 0.346 nan 8.370 nan 0.000 0.423 220 P HA -0.235 nan 4.420 nan 0.000 0.215 220 P C 1.462 178.712 177.300 -0.083 0.000 1.157 220 P CA 2.184 65.301 63.100 0.028 0.000 0.874 220 P CB -0.147 31.557 31.700 0.007 0.000 0.790 221 A N 0.753 123.515 122.820 -0.097 0.000 1.927 221 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 221 A C 2.565 179.958 177.584 -0.317 0.000 1.185 221 A CA 2.926 54.811 52.037 -0.254 0.000 0.639 221 A CB -1.671 17.174 19.000 -0.258 0.000 0.820 221 A HN 0.295 nan 8.150 nan 0.000 0.451 222 A N -0.250 122.491 122.820 -0.132 0.000 1.851 222 A HA 0.077 4.396 4.320 -0.001 0.000 0.216 222 A C 2.597 180.047 177.584 -0.224 0.000 1.195 222 A CA 2.711 54.711 52.037 -0.062 0.000 0.622 222 A CB -1.327 17.814 19.000 0.235 0.000 0.831 222 A HN 1.291 nan 8.150 nan 0.000 0.444 223 A N -0.235 122.335 122.820 -0.417 0.000 1.917 223 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 223 A C 2.156 179.414 177.584 -0.544 0.000 1.182 223 A CA 1.667 53.288 52.037 -0.694 0.000 0.633 223 A CB -0.719 17.786 19.000 -0.825 0.000 0.819 223 A HN 0.535 nan 8.150 nan 0.000 0.448 224 I N -0.520 119.814 120.570 -0.394 0.000 2.091 224 I HA -0.347 3.822 4.170 -0.001 0.000 0.239 224 I C 2.739 178.612 176.117 -0.407 0.000 1.061 224 I CA 1.686 62.772 61.300 -0.358 0.000 1.317 224 I CB -0.469 37.354 38.000 -0.295 0.000 1.031 224 I HN 0.365 nan 8.210 nan 0.000 0.401 225 Q N 0.249 119.809 119.800 -0.400 0.000 2.152 225 Q HA -0.288 4.051 4.340 -0.001 0.000 0.206 225 Q C 2.104 177.943 176.000 -0.268 0.000 0.985 225 Q CA 1.758 57.364 55.803 -0.327 0.000 0.863 225 Q CB -0.475 28.080 28.738 -0.306 0.000 0.904 225 Q HN 0.606 nan 8.270 nan 0.000 0.422 226 Q N -0.782 118.826 119.800 -0.320 0.000 2.245 226 Q HA -0.004 4.335 4.340 -0.001 0.000 0.201 226 Q C 2.033 177.807 176.000 -0.376 0.000 0.955 226 Q CA 1.098 56.728 55.803 -0.288 0.000 0.870 226 Q CB -0.278 28.298 28.738 -0.270 0.000 0.945 226 Q HN 0.512 nan 8.270 nan 0.000 0.461 227 G N 1.116 109.607 108.800 -0.515 0.000 2.433 227 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.216 227 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.216 227 G C 1.156 175.826 174.900 -0.383 0.000 1.186 227 G CA 0.758 45.589 45.100 -0.448 0.000 0.779 227 G HN 0.231 nan 8.290 nan 0.000 0.543 228 K N -0.022 120.082 120.400 -0.494 0.000 2.113 228 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 228 K C 2.555 179.053 176.600 -0.171 0.000 1.047 228 K CA 1.173 57.078 56.287 -0.636 0.000 0.928 228 K CB -0.366 31.736 32.500 -0.664 0.000 0.716 228 K HN 0.232 nan 8.250 nan 0.000 0.446 229 V N 1.894 121.743 119.914 -0.107 0.000 2.237 229 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 229 V C 2.211 178.326 176.094 0.035 0.000 1.046 229 V CA 1.771 64.074 62.300 0.006 0.000 1.007 229 V CB -0.372 31.447 31.823 -0.007 0.000 0.638 229 V HN 0.293 nan 8.190 nan 0.000 0.445 230 E N -0.030 120.161 120.200 -0.015 0.000 2.160 230 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 230 E C 2.454 179.097 176.600 0.071 0.000 0.991 230 E CA 1.623 58.036 56.400 0.023 0.000 0.810 230 E CB -0.541 29.156 29.700 -0.005 0.000 0.742 230 E HN 0.573 nan 8.360 nan 0.000 0.466 231 S N 0.191 115.933 115.700 0.069 0.000 2.383 231 S HA -0.101 4.368 4.470 -0.001 0.000 0.227 231 S C 2.111 176.921 174.600 0.351 0.000 1.026 231 S CA 1.374 59.699 58.200 0.209 0.000 0.981 231 S CB 0.042 63.360 63.200 0.198 0.000 0.818 231 S HN 0.143 nan 8.310 nan 0.000 0.472 232 S N 1.660 117.555 115.700 0.325 0.000 2.338 232 S HA -0.035 4.434 4.470 -0.001 0.000 0.218 232 S C 1.896 176.645 174.600 0.249 0.000 1.032 232 S CA 1.073 59.449 58.200 0.292 0.000 0.999 232 S CB -0.369 62.964 63.200 0.221 0.000 0.905 232 S HN 0.541 nan 8.310 nan 0.000 0.439 233 K N 0.963 121.467 120.400 0.173 0.000 2.034 233 K HA -0.220 4.099 4.320 -0.001 0.000 0.214 233 K C 1.956 178.642 176.600 0.142 0.000 1.051 233 K CA 1.760 58.128 56.287 0.134 0.000 0.931 233 K CB -0.499 32.058 32.500 0.095 0.000 0.715 233 K HN 0.234 nan 8.250 nan 0.000 0.446 234 D N 0.323 120.811 120.400 0.147 0.000 2.149 234 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 234 D C 1.648 178.028 176.300 0.132 0.000 0.990 234 D CA 0.877 54.950 54.000 0.122 0.000 0.839 234 D CB -0.141 40.732 40.800 0.121 0.000 0.948 234 D HN 0.158 nan 8.370 nan 0.000 0.460 235 F N 0.305 120.302 119.950 0.079 0.000 2.234 235 F HA -0.030 4.496 4.527 -0.002 0.000 0.299 235 F C 2.069 177.890 175.800 0.035 0.000 1.087 235 F CA 0.847 58.882 58.000 0.059 0.000 1.340 235 F CB -0.068 38.968 39.000 0.060 0.000 1.031 235 F HN 0.038 nan 8.300 nan 0.000 0.500 236 L N -0.861 120.480 121.223 0.197 0.000 2.102 236 L HA -0.075 4.264 4.340 -0.001 0.000 0.202 236 L C 2.207 179.086 176.870 0.016 0.000 1.076 236 L CA 0.986 55.895 54.840 0.116 0.000 0.761 236 L CB -0.486 41.656 42.059 0.137 0.000 0.921 236 L HN 0.024 nan 8.230 nan 0.000 0.444 237 I N 1.028 121.613 120.570 0.026 0.000 2.145 237 I HA -0.333 3.836 4.170 -0.001 0.000 0.244 237 I C 2.730 178.825 176.117 -0.037 0.000 1.075 237 I CA 1.731 63.033 61.300 0.004 0.000 1.332 237 I CB -0.930 37.082 38.000 0.019 0.000 1.033 237 I HN 0.360 nan 8.210 nan 0.000 0.410 238 A N -1.095 121.678 122.820 -0.078 0.000 1.972 238 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 238 A C 2.317 179.804 177.584 -0.162 0.000 1.169 238 A CA 2.318 54.277 52.037 -0.131 0.000 0.635 238 A CB -1.124 17.758 19.000 -0.196 0.000 0.810 238 A HN 0.454 nan 8.150 nan 0.000 0.446 239 T N 0.004 114.444 114.554 -0.190 0.000 3.118 239 T HA 0.162 4.511 4.350 -0.001 0.000 0.260 239 T C 1.339 175.994 174.700 -0.075 0.000 1.139 239 T CA 0.941 62.947 62.100 -0.156 0.000 1.085 239 T CB -0.173 68.604 68.868 -0.152 0.000 0.934 239 T HN 0.430 nan 8.240 nan 0.000 0.518 240 L N -0.112 121.080 121.223 -0.052 0.000 2.575 240 L HA 0.322 4.661 4.340 -0.001 0.000 0.228 240 L C 2.261 179.115 176.870 -0.026 0.000 1.075 240 L CA 0.017 54.841 54.840 -0.027 0.000 0.867 240 L CB -0.322 41.730 42.059 -0.011 0.000 1.097 240 L HN 0.056 nan 8.230 nan 0.000 0.485 241 K N 2.544 122.923 120.400 -0.034 0.000 1.977 241 K HA -0.140 4.179 4.320 -0.001 0.000 0.218 241 K C -0.424 176.161 176.600 -0.025 0.000 1.051 241 K CA 2.193 58.464 56.287 -0.028 0.000 0.953 241 K CB -1.685 30.795 32.500 -0.034 0.000 0.727 241 K HN 0.079 nan 8.250 nan 0.000 0.445 242 P HA -0.191 nan 4.420 nan 0.000 0.217 242 P C -0.627 176.661 177.300 -0.020 0.000 1.148 242 P CA 1.235 64.320 63.100 -0.026 0.000 0.828 242 P CB -0.172 31.509 31.700 -0.032 0.000 0.783 243 R N 0.000 120.487 120.500 -0.021 0.000 2.786 243 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 243 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 243 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535