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 2ii4_1_H DATA FIRST_RESID 188 DATA SEQUENCE GKDRTEPVKG FHKAMVKTMS AALKIPHFGY CDEVDLTELV KLREELKPIA DATA SEQUENCE FARGIKLSFM PFFLKAASLG LLQFPILNAS VDENCQNITY KASHNIGIAM DATA SEQUENCE DTEQGLIVPN VKNVQIRSIF EIATELNRLQ KLGSAGQLST NDLIGGTFTL DATA SEQUENCE SNIGSIGGTY AKPVILPPEV AIGALGTIKA LPRFNEKGEV CKAQIMNVSW DATA SEQUENCE SADHRIIDGA TVSRFSNLWK SYLENPAFML LDLK 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 188 G HA2 0.000 nan 3.960 nan 0.000 0.244 188 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 188 G C 0.000 174.898 174.900 -0.004 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 189 K N 1.110 121.508 120.400 -0.004 0.000 2.328 189 K HA 0.485 4.805 4.320 -0.000 0.000 0.246 189 K C -1.491 175.106 176.600 -0.005 0.000 0.955 189 K CA -0.873 55.411 56.287 -0.004 0.000 0.817 189 K CB 1.952 34.449 32.500 -0.003 0.000 1.208 189 K HN -0.009 nan 8.250 nan 0.000 0.432 190 D N 2.132 122.529 120.400 -0.005 0.000 2.458 190 D HA -0.013 4.627 4.640 -0.000 0.000 0.243 190 D C -0.078 176.218 176.300 -0.006 0.000 1.146 190 D CA 0.557 54.553 54.000 -0.006 0.000 0.877 190 D CB 0.518 41.314 40.800 -0.006 0.000 1.176 190 D HN 0.268 nan 8.370 nan 0.000 0.461 191 R N 1.409 121.904 120.500 -0.008 0.000 2.409 191 R HA 0.379 4.719 4.340 -0.000 0.000 0.313 191 R C -1.090 175.204 176.300 -0.010 0.000 0.953 191 R CA -0.533 55.562 56.100 -0.008 0.000 0.849 191 R CB 0.793 31.088 30.300 -0.008 0.000 1.171 191 R HN 0.240 nan 8.270 nan 0.000 0.458 192 T N 3.135 117.684 114.554 -0.009 0.000 2.875 192 T HA 0.290 4.640 4.350 -0.000 0.000 0.284 192 T C -0.749 173.945 174.700 -0.010 0.000 0.995 192 T CA -0.409 61.685 62.100 -0.010 0.000 1.060 192 T CB 1.428 70.291 68.868 -0.008 0.000 0.967 192 T HN 0.636 nan 8.240 nan 0.000 0.476 193 E N 1.815 122.007 120.200 -0.013 0.000 2.304 193 E HA 0.463 4.813 4.350 -0.000 0.000 0.277 193 E C -2.590 174.003 176.600 -0.012 0.000 0.898 193 E CA -1.598 54.795 56.400 -0.013 0.000 0.764 193 E CB 1.181 30.868 29.700 -0.021 0.000 1.216 193 E HN 0.369 nan 8.360 nan 0.000 0.419 194 P HA 0.145 nan 4.420 nan 0.000 0.271 194 P C -1.198 176.103 177.300 0.001 0.000 1.218 194 P CA -0.535 62.566 63.100 0.001 0.000 0.780 194 P CB 0.654 32.360 31.700 0.010 0.000 0.901 195 V N 3.583 123.500 119.914 0.005 0.000 2.408 195 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 195 V C 0.521 176.649 176.094 0.056 0.000 1.047 195 V CA 0.075 62.386 62.300 0.019 0.000 0.937 195 V CB 0.042 31.874 31.823 0.016 0.000 0.999 195 V HN 0.520 nan 8.190 nan 0.000 0.472 196 K N 2.513 122.977 120.400 0.106 0.000 2.439 196 K HA 0.749 5.069 4.320 -0.000 0.000 0.260 196 K C 0.570 177.259 176.600 0.148 0.000 1.032 196 K CA -0.207 56.142 56.287 0.103 0.000 0.882 196 K CB 2.323 34.871 32.500 0.079 0.000 1.420 196 K HN 0.829 nan 8.250 nan 0.000 0.455 197 G N 0.864 109.723 108.800 0.098 0.000 2.566 197 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.280 197 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.280 197 G C 0.473 175.428 174.900 0.092 0.000 1.225 197 G CA 0.574 45.740 45.100 0.111 0.000 0.966 197 G HN 0.496 nan 8.290 nan 0.000 0.560 198 F N 1.127 121.026 119.950 -0.085 0.000 2.408 198 F HA 0.044 4.571 4.527 -0.000 0.000 0.300 198 F C 2.588 178.321 175.800 -0.113 0.000 1.090 198 F CA 2.108 60.038 58.000 -0.116 0.000 1.427 198 F CB -0.348 38.556 39.000 -0.160 0.000 1.070 198 F HN 0.523 nan 8.300 nan 0.000 0.549 199 H N -1.038 118.116 119.070 0.139 0.000 2.518 199 H HA -0.091 4.465 4.556 -0.000 0.000 0.289 199 H C 2.038 177.379 175.328 0.023 0.000 1.051 199 H CA 1.001 57.095 56.048 0.076 0.000 1.280 199 H CB -0.005 29.792 29.762 0.058 0.000 1.380 199 H HN 0.155 nan 8.280 nan 0.000 0.566 200 K N 0.056 120.502 120.400 0.078 0.000 2.288 200 K HA 0.040 4.360 4.320 -0.000 0.000 0.201 200 K C 2.158 178.741 176.600 -0.028 0.000 1.048 200 K CA 0.638 56.934 56.287 0.015 0.000 0.956 200 K CB 0.227 32.717 32.500 -0.016 0.000 0.746 200 K HN 0.258 nan 8.250 nan 0.000 0.461 201 A N 0.974 123.751 122.820 -0.073 0.000 1.970 201 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 201 A C 1.974 179.542 177.584 -0.026 0.000 1.170 201 A CA 0.715 52.692 52.037 -0.101 0.000 0.645 201 A CB -0.233 18.633 19.000 -0.223 0.000 0.816 201 A HN 0.201 nan 8.150 nan 0.000 0.447 202 M N -0.224 119.389 119.600 0.022 0.000 2.175 202 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 202 M C 1.870 178.186 176.300 0.027 0.000 1.063 202 M CA 1.440 56.765 55.300 0.042 0.000 1.119 202 M CB -0.186 32.462 32.600 0.080 0.000 1.377 202 M HN 0.255 nan 8.290 nan 0.000 0.415 203 V N 0.863 120.792 119.914 0.025 0.000 2.255 203 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 203 V C 2.133 178.228 176.094 0.003 0.000 1.051 203 V CA 2.099 64.407 62.300 0.014 0.000 1.018 203 V CB -0.859 30.972 31.823 0.013 0.000 0.641 203 V HN 0.478 nan 8.190 nan 0.000 0.445 204 K N -0.193 120.203 120.400 -0.007 0.000 2.032 204 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 204 K C 2.279 178.876 176.600 -0.005 0.000 1.048 204 K CA 2.099 58.379 56.287 -0.012 0.000 0.927 204 K CB -0.592 31.892 32.500 -0.027 0.000 0.712 204 K HN 0.462 nan 8.250 nan 0.000 0.441 205 T N 1.108 115.661 114.554 -0.003 0.000 2.708 205 T HA -0.107 4.242 4.350 -0.000 0.000 0.266 205 T C 1.766 176.475 174.700 0.015 0.000 1.037 205 T CA 1.275 63.379 62.100 0.006 0.000 1.146 205 T CB -0.039 68.834 68.868 0.008 0.000 0.865 205 T HN 0.103 nan 8.240 nan 0.000 0.435 206 M N 1.205 120.814 119.600 0.014 0.000 2.319 206 M HA 0.095 4.575 4.480 -0.000 0.000 0.265 206 M C 2.532 178.839 176.300 0.011 0.000 1.068 206 M CA 0.898 56.206 55.300 0.014 0.000 1.118 206 M CB -1.362 31.242 32.600 0.007 0.000 1.395 206 M HN 0.120 nan 8.290 nan 0.000 0.435 207 S N 1.279 116.984 115.700 0.008 0.000 2.368 207 S HA -0.040 4.429 4.470 -0.000 0.000 0.225 207 S C 2.141 176.749 174.600 0.014 0.000 1.030 207 S CA 1.331 59.535 58.200 0.007 0.000 0.999 207 S CB -0.324 62.877 63.200 0.003 0.000 0.844 207 S HN 0.570 nan 8.310 nan 0.000 0.459 208 A N 1.527 124.356 122.820 0.015 0.000 1.933 208 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 208 A C 2.296 179.902 177.584 0.037 0.000 1.175 208 A CA 1.621 53.669 52.037 0.019 0.000 0.628 208 A CB -0.972 18.035 19.000 0.012 0.000 0.814 208 A HN 0.517 nan 8.150 nan 0.000 0.444 209 A N -0.261 122.591 122.820 0.053 0.000 2.070 209 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 209 A C 1.979 179.640 177.584 0.129 0.000 1.159 209 A CA 1.237 53.340 52.037 0.110 0.000 0.656 209 A CB -0.620 18.456 19.000 0.127 0.000 0.800 209 A HN 0.505 nan 8.150 nan 0.000 0.453 210 L N -0.993 120.268 121.223 0.063 0.000 2.261 210 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 210 L C 2.150 179.060 176.870 0.067 0.000 1.114 210 L CA 1.399 56.269 54.840 0.049 0.000 0.777 210 L CB -0.340 41.732 42.059 0.022 0.000 0.910 210 L HN 0.356 nan 8.230 nan 0.000 0.440 211 K N -0.074 120.363 120.400 0.062 0.000 2.486 211 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 211 K C 0.313 176.948 176.600 0.059 0.000 1.033 211 K CA 0.356 56.672 56.287 0.048 0.000 1.004 211 K CB 0.228 32.745 32.500 0.029 0.000 0.798 211 K HN 0.258 nan 8.250 nan 0.000 0.495 212 I N 2.625 123.255 120.570 0.100 0.000 2.330 212 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 212 I C -2.456 173.760 176.117 0.164 0.000 1.001 212 I CA -2.795 58.548 61.300 0.071 0.000 1.193 212 I CB 1.479 39.466 38.000 -0.022 0.000 1.345 212 I HN -0.267 nan 8.210 nan 0.000 0.461 213 P HA 0.131 nan 4.420 nan 0.000 0.274 213 P C -0.979 176.448 177.300 0.212 0.000 1.291 213 P CA -0.087 63.123 63.100 0.183 0.000 0.815 213 P CB -0.005 31.771 31.700 0.127 0.000 0.897 214 H N 2.580 121.717 119.070 0.113 0.000 2.646 214 H HA 0.340 4.896 4.556 -0.000 0.000 0.325 214 H C -0.413 175.017 175.328 0.170 0.000 1.075 214 H CA 0.045 56.159 56.048 0.111 0.000 1.421 214 H CB 0.033 29.825 29.762 0.049 0.000 1.461 214 H HN 0.310 nan 8.280 nan 0.000 0.525 215 F N 2.502 122.493 119.950 0.067 0.000 2.420 215 F HA 0.583 5.110 4.527 -0.000 0.000 0.342 215 F C 0.346 176.166 175.800 0.033 0.000 1.113 215 F CA -0.804 57.182 58.000 -0.022 0.000 1.059 215 F CB 1.105 39.864 39.000 -0.402 0.000 1.128 215 F HN 0.535 nan 8.300 nan 0.000 0.475 216 G N 4.519 112.910 108.800 -0.682 0.000 2.400 216 G HA2 0.466 4.426 3.960 -0.000 0.000 0.333 216 G HA3 0.466 4.426 3.960 -0.000 0.000 0.333 216 G C -2.498 171.919 174.900 -0.805 0.000 1.143 216 G CA -0.551 44.232 45.100 -0.528 0.000 0.914 216 G HN 0.790 nan 8.290 nan 0.000 0.480 217 Y N 0.673 120.707 120.300 -0.444 0.000 2.401 217 Y HA 0.537 5.087 4.550 -0.000 0.000 0.330 217 Y C -0.644 175.265 175.900 0.015 0.000 1.071 217 Y CA -1.204 56.758 58.100 -0.229 0.000 1.049 217 Y CB 1.195 39.636 38.460 -0.030 0.000 1.239 217 Y HN 0.703 nan 8.280 nan 0.000 0.437 218 C N 4.149 123.071 119.300 -0.631 0.000 2.848 218 C HA 0.838 5.298 4.460 -0.000 0.000 0.317 218 C C -0.940 173.812 174.990 -0.397 0.000 1.260 218 C CA -0.466 58.331 59.018 -0.367 0.000 1.656 218 C CB 1.918 29.385 27.740 -0.455 0.000 2.174 218 C HN 0.917 nan 8.230 nan 0.000 0.479 219 D N -0.593 119.813 120.400 0.012 0.000 2.692 219 D HA 0.383 5.023 4.640 -0.000 0.000 0.290 219 D C -1.574 174.837 176.300 0.184 0.000 1.281 219 D CA -0.311 53.734 54.000 0.076 0.000 0.804 219 D CB 1.532 42.420 40.800 0.147 0.000 1.331 219 D HN 0.800 nan 8.370 nan 0.000 0.432 220 E N 0.016 120.294 120.200 0.130 0.000 2.207 220 E HA 0.672 5.022 4.350 -0.000 0.000 0.270 220 E C -1.268 175.368 176.600 0.061 0.000 0.927 220 E CA -0.820 55.619 56.400 0.065 0.000 0.799 220 E CB 2.001 31.721 29.700 0.033 0.000 1.172 220 E HN 0.085 nan 8.360 nan 0.000 0.404 221 V N 2.028 121.952 119.914 0.016 0.000 2.638 221 V HA 0.208 4.328 4.120 -0.000 0.000 0.306 221 V C -1.031 175.036 176.094 -0.045 0.000 1.052 221 V CA -0.938 61.362 62.300 0.001 0.000 0.885 221 V CB 1.854 33.667 31.823 -0.016 0.000 0.999 221 V HN 0.828 nan 8.190 nan 0.000 0.424 222 D N 4.108 124.480 120.400 -0.046 0.000 2.456 222 D HA 0.297 4.937 4.640 -0.000 0.000 0.219 222 D C 0.474 176.732 176.300 -0.070 0.000 1.126 222 D CA -0.136 53.831 54.000 -0.055 0.000 0.890 222 D CB 1.117 41.893 40.800 -0.039 0.000 1.025 222 D HN 0.486 nan 8.370 nan 0.000 0.511 223 L N 3.211 124.386 121.223 -0.080 0.000 2.672 223 L HA 0.043 4.383 4.340 -0.000 0.000 0.236 223 L C 1.804 178.640 176.870 -0.057 0.000 1.186 223 L CA -0.036 54.758 54.840 -0.077 0.000 0.977 223 L CB -0.210 41.786 42.059 -0.105 0.000 1.203 223 L HN 0.310 nan 8.230 nan 0.000 0.448 224 T N -0.751 113.771 114.554 -0.053 0.000 2.684 224 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 224 T C 1.788 176.467 174.700 -0.035 0.000 1.036 224 T CA 1.261 63.337 62.100 -0.039 0.000 1.148 224 T CB 0.027 68.873 68.868 -0.037 0.000 0.863 224 T HN 0.314 nan 8.240 nan 0.000 0.436 225 E N 0.653 120.822 120.200 -0.051 0.000 2.051 225 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 225 E C 2.253 178.810 176.600 -0.070 0.000 0.991 225 E CA 0.785 57.149 56.400 -0.059 0.000 0.799 225 E CB -0.458 29.196 29.700 -0.078 0.000 0.748 225 E HN 0.303 nan 8.360 nan 0.000 0.449 226 L N 0.659 121.835 121.223 -0.079 0.000 2.083 226 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 226 L C 2.324 179.167 176.870 -0.046 0.000 1.083 226 L CA 1.096 55.860 54.840 -0.127 0.000 0.752 226 L CB -0.316 41.679 42.059 -0.107 0.000 0.899 226 L HN -0.099 nan 8.230 nan 0.000 0.433 227 V N -0.290 119.676 119.914 0.086 0.000 2.287 227 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 227 V C 2.657 178.765 176.094 0.023 0.000 1.053 227 V CA 2.087 64.487 62.300 0.166 0.000 1.027 227 V CB -0.746 31.162 31.823 0.142 0.000 0.646 227 V HN 0.471 nan 8.190 nan 0.000 0.447 228 K N -0.447 119.947 120.400 -0.011 0.000 2.009 228 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 228 K C 2.226 178.796 176.600 -0.051 0.000 1.049 228 K CA 1.950 58.220 56.287 -0.028 0.000 0.929 228 K CB -0.367 32.116 32.500 -0.028 0.000 0.714 228 K HN 0.338 nan 8.250 nan 0.000 0.440 229 L N 1.153 122.327 121.223 -0.083 0.000 2.042 229 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 229 L C 2.648 179.457 176.870 -0.102 0.000 1.076 229 L CA 1.474 56.258 54.840 -0.093 0.000 0.749 229 L CB -0.239 41.728 42.059 -0.153 0.000 0.893 229 L HN 0.141 nan 8.230 nan 0.000 0.432 230 R N -0.807 119.575 120.500 -0.197 0.000 2.115 230 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 230 R C 2.015 178.242 176.300 -0.122 0.000 1.111 230 R CA 1.019 56.990 56.100 -0.215 0.000 0.976 230 R CB -0.043 29.952 30.300 -0.508 0.000 0.870 230 R HN 0.353 nan 8.270 nan 0.000 0.445 231 E N 0.966 121.110 120.200 -0.094 0.000 2.077 231 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 231 E C 1.750 178.329 176.600 -0.035 0.000 0.989 231 E CA 1.351 57.715 56.400 -0.059 0.000 0.800 231 E CB -0.057 29.620 29.700 -0.039 0.000 0.746 231 E HN 0.494 nan 8.360 nan 0.000 0.452 232 E N 0.087 120.272 120.200 -0.024 0.000 2.106 232 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 232 E C 2.137 178.745 176.600 0.014 0.000 0.984 232 E CA 0.630 57.027 56.400 -0.005 0.000 0.806 232 E CB 0.020 29.720 29.700 -0.001 0.000 0.750 232 E HN 0.198 nan 8.360 nan 0.000 0.458 233 L N 0.419 121.660 121.223 0.031 0.000 2.307 233 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 233 L C 2.275 179.182 176.870 0.061 0.000 1.099 233 L CA 0.274 55.152 54.840 0.064 0.000 0.816 233 L CB -0.253 41.886 42.059 0.134 0.000 0.952 233 L HN 0.008 nan 8.230 nan 0.000 0.455 234 K N 0.837 121.254 120.400 0.028 0.000 2.044 234 K HA -0.245 4.075 4.320 -0.000 0.000 0.224 234 K C -0.310 176.335 176.600 0.075 0.000 1.056 234 K CA 2.439 58.739 56.287 0.022 0.000 0.962 234 K CB -1.282 31.193 32.500 -0.041 0.000 0.730 234 K HN 0.227 nan 8.250 nan 0.000 0.453 235 P HA -0.124 nan 4.420 nan 0.000 0.219 235 P C 1.241 178.619 177.300 0.130 0.000 1.146 235 P CA 1.330 64.487 63.100 0.095 0.000 0.808 235 P CB -0.006 31.719 31.700 0.041 0.000 0.779 236 I N -0.813 119.806 120.570 0.083 0.000 2.400 236 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 236 I C 2.409 178.561 176.117 0.059 0.000 1.109 236 I CA 1.049 62.375 61.300 0.043 0.000 1.425 236 I CB -0.835 37.166 38.000 0.001 0.000 1.094 236 I HN -0.135 nan 8.210 nan 0.000 0.425 237 A N 0.621 123.516 122.820 0.124 0.000 1.940 237 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 237 A C 2.238 179.953 177.584 0.217 0.000 1.176 237 A CA 1.569 53.737 52.037 0.219 0.000 0.631 237 A CB -0.942 18.194 19.000 0.227 0.000 0.814 237 A HN 0.417 nan 8.150 nan 0.000 0.446 238 F N 0.762 120.742 119.950 0.051 0.000 2.084 238 F HA -0.000 4.527 4.527 -0.000 0.000 0.296 238 F C 2.582 178.402 175.800 0.032 0.000 1.111 238 F CA 1.142 59.164 58.000 0.036 0.000 1.224 238 F CB -0.554 38.455 39.000 0.016 0.000 0.991 238 F HN 0.235 nan 8.300 nan 0.000 0.471 239 A N 0.371 123.252 122.820 0.101 0.000 2.084 239 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 239 A C 2.039 179.587 177.584 -0.060 0.000 1.161 239 A CA 1.627 53.657 52.037 -0.012 0.000 0.653 239 A CB -0.771 18.248 19.000 0.032 0.000 0.802 239 A HN 0.522 nan 8.150 nan 0.000 0.457 240 R N -1.266 119.224 120.500 -0.018 0.000 2.356 240 R HA 0.275 4.615 4.340 -0.000 0.000 0.234 240 R C 1.144 177.453 176.300 0.014 0.000 0.929 240 R CA 0.427 56.534 56.100 0.012 0.000 1.084 240 R CB -0.157 30.174 30.300 0.051 0.000 1.105 240 R HN 0.614 nan 8.270 nan 0.000 0.515 241 G N 1.234 109.959 108.800 -0.124 0.000 2.153 241 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 241 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 241 G C -0.012 174.842 174.900 -0.076 0.000 0.994 241 G CA -0.134 44.863 45.100 -0.172 0.000 0.698 241 G HN 0.176 nan 8.290 nan 0.000 0.521 242 I N 0.343 120.923 120.570 0.018 0.000 2.404 242 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 242 I C 0.526 176.697 176.117 0.090 0.000 0.992 242 I CA -1.444 59.875 61.300 0.032 0.000 1.149 242 I CB 1.641 39.654 38.000 0.021 0.000 1.315 242 I HN -0.022 nan 8.210 nan 0.000 0.446 243 K N 5.003 125.442 120.400 0.065 0.000 2.312 243 K HA 0.289 4.609 4.320 -0.000 0.000 0.287 243 K C -0.766 175.854 176.600 0.034 0.000 1.062 243 K CA -0.610 55.733 56.287 0.094 0.000 0.934 243 K CB 0.910 33.453 32.500 0.072 0.000 1.027 243 K HN 0.296 nan 8.250 nan 0.000 0.478 244 L N 4.120 125.366 121.223 0.038 0.000 2.277 244 L HA 0.166 4.506 4.340 -0.000 0.000 0.284 244 L C 0.207 177.037 176.870 -0.066 0.000 1.028 244 L CA 0.117 54.952 54.840 -0.009 0.000 0.835 244 L CB 0.889 42.968 42.059 0.034 0.000 1.215 244 L HN 0.665 nan 8.230 nan 0.000 0.425 245 S N 3.506 119.161 115.700 -0.074 0.000 2.552 245 S HA 0.367 4.837 4.470 -0.000 0.000 0.271 245 S C 0.937 175.406 174.600 -0.219 0.000 1.168 245 S CA -0.188 57.940 58.200 -0.119 0.000 1.026 245 S CB 0.071 63.273 63.200 0.003 0.000 1.120 245 S HN 0.446 nan 8.310 nan 0.000 0.514 246 F N -0.023 119.853 119.950 -0.123 0.000 2.664 246 F HA 0.233 4.760 4.527 -0.000 0.000 0.296 246 F C 2.422 177.874 175.800 -0.580 0.000 1.125 246 F CA 0.005 57.782 58.000 -0.370 0.000 1.444 246 F CB -0.279 38.288 39.000 -0.723 0.000 1.114 246 F HN 0.244 nan 8.300 nan 0.000 0.576 247 M N 0.410 119.922 119.600 -0.147 0.000 2.108 247 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 247 M C -0.601 175.732 176.300 0.055 0.000 1.066 247 M CA 1.755 57.051 55.300 -0.006 0.000 1.107 247 M CB -2.171 30.500 32.600 0.120 0.000 1.356 247 M HN -0.050 nan 8.290 nan 0.000 0.406 248 P HA -0.121 nan 4.420 nan 0.000 0.218 248 P C 1.378 178.601 177.300 -0.129 0.000 1.148 248 P CA 1.314 64.334 63.100 -0.133 0.000 0.822 248 P CB -0.280 31.221 31.700 -0.332 0.000 0.784 249 F N -2.298 117.640 119.950 -0.021 0.000 2.163 249 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 249 F C 2.119 178.084 175.800 0.276 0.000 1.094 249 F CA 0.776 58.816 58.000 0.066 0.000 1.290 249 F CB -1.273 37.740 39.000 0.022 0.000 1.017 249 F HN -0.181 nan 8.300 nan 0.000 0.483 250 F N 0.591 120.801 119.950 0.433 0.000 2.095 250 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 250 F C 2.272 178.418 175.800 0.577 0.000 1.104 250 F CA 0.939 59.255 58.000 0.526 0.000 1.232 250 F CB -1.557 37.779 39.000 0.560 0.000 0.987 250 F HN -0.038 nan 8.300 nan 0.000 0.475 251 L N -0.549 121.023 121.223 0.582 0.000 2.027 251 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 251 L C 2.518 179.598 176.870 0.350 0.000 1.074 251 L CA 1.310 56.413 54.840 0.438 0.000 0.745 251 L CB -0.550 41.681 42.059 0.286 0.000 0.898 251 L HN -0.004 nan 8.230 nan 0.000 0.433 252 K N 0.516 121.064 120.400 0.246 0.000 2.057 252 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 252 K C 2.005 178.705 176.600 0.167 0.000 1.050 252 K CA 1.541 57.918 56.287 0.150 0.000 0.935 252 K CB -0.385 32.144 32.500 0.048 0.000 0.715 252 K HN 0.220 nan 8.250 nan 0.000 0.439 253 A N 0.512 123.482 122.820 0.251 0.000 1.933 253 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 253 A C 2.358 180.270 177.584 0.548 0.000 1.175 253 A CA 1.992 54.175 52.037 0.244 0.000 0.628 253 A CB -1.032 18.028 19.000 0.100 0.000 0.814 253 A HN 0.397 nan 8.150 nan 0.000 0.444 254 A N -0.678 122.593 122.820 0.753 0.000 1.908 254 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 254 A C 2.497 180.260 177.584 0.298 0.000 1.181 254 A CA 2.313 54.706 52.037 0.593 0.000 0.627 254 A CB -0.906 18.422 19.000 0.548 0.000 0.818 254 A HN 0.608 nan 8.150 nan 0.000 0.445 255 S N -0.586 115.259 115.700 0.243 0.000 2.357 255 S HA -0.063 4.407 4.470 -0.000 0.000 0.221 255 S C 1.963 176.709 174.600 0.243 0.000 1.031 255 S CA 1.208 59.532 58.200 0.206 0.000 0.982 255 S CB -0.517 62.876 63.200 0.322 0.000 0.853 255 S HN 0.478 nan 8.310 nan 0.000 0.458 256 L N 0.996 122.330 121.223 0.185 0.000 2.051 256 L HA -0.114 4.226 4.340 -0.000 0.000 0.214 256 L C 2.770 179.827 176.870 0.311 0.000 1.076 256 L CA 1.440 56.370 54.840 0.151 0.000 0.758 256 L CB -0.991 40.966 42.059 -0.171 0.000 0.890 256 L HN 0.528 nan 8.230 nan 0.000 0.433 257 G N -0.341 108.692 108.800 0.389 0.000 2.408 257 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 257 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 257 G C 1.558 176.779 174.900 0.534 0.000 1.150 257 G CA 0.405 45.792 45.100 0.479 0.000 0.776 257 G HN 0.285 nan 8.290 nan 0.000 0.542 258 L N 0.010 121.400 121.223 0.278 0.000 2.313 258 L HA 0.167 4.507 4.340 -0.000 0.000 0.214 258 L C 2.667 179.613 176.870 0.127 0.000 1.119 258 L CA -0.018 54.829 54.840 0.012 0.000 0.809 258 L CB -0.235 41.495 42.059 -0.548 0.000 0.933 258 L HN 0.151 nan 8.230 nan 0.000 0.449 259 L N -0.602 120.759 121.223 0.231 0.000 2.046 259 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 259 L C 2.722 179.616 176.870 0.040 0.000 1.077 259 L CA 1.120 56.065 54.840 0.174 0.000 0.747 259 L CB -0.415 41.735 42.059 0.152 0.000 0.896 259 L HN 0.368 nan 8.230 nan 0.000 0.432 260 Q N -0.643 119.150 119.800 -0.012 0.000 2.163 260 Q HA 0.015 4.355 4.340 -0.000 0.000 0.198 260 Q C 0.316 175.897 176.000 -0.698 0.000 0.954 260 Q CA 1.014 56.603 55.803 -0.357 0.000 0.851 260 Q CB 0.157 28.611 28.738 -0.475 0.000 0.928 260 Q HN 0.410 nan 8.270 nan 0.000 0.459 261 F N 1.683 121.690 119.950 0.095 0.000 2.438 261 F HA 0.288 4.815 4.527 -0.000 0.000 0.315 261 F C -1.560 174.237 175.800 -0.005 0.000 1.258 261 F CA -2.106 55.916 58.000 0.037 0.000 1.180 261 F CB 1.047 40.059 39.000 0.020 0.000 1.412 261 F HN -0.050 nan 8.300 nan 0.000 0.544 262 P HA -0.171 nan 4.420 nan 0.000 0.225 262 P C 1.911 179.333 177.300 0.204 0.000 1.148 262 P CA 1.148 64.345 63.100 0.162 0.000 0.779 262 P CB 0.555 32.370 31.700 0.192 0.000 0.780 263 I N -0.647 120.057 120.570 0.223 0.000 2.567 263 I HA -0.176 3.993 4.170 -0.000 0.000 0.257 263 I C 1.905 177.970 176.117 -0.087 0.000 1.184 263 I CA 0.892 62.216 61.300 0.040 0.000 1.451 263 I CB -0.117 37.938 38.000 0.091 0.000 1.089 263 I HN -0.142 nan 8.210 nan 0.000 0.441 264 L N -0.106 121.060 121.223 -0.094 0.000 2.478 264 L HA -0.050 4.290 4.340 -0.000 0.000 0.223 264 L C 0.717 177.542 176.870 -0.075 0.000 1.140 264 L CA 0.443 55.186 54.840 -0.161 0.000 0.842 264 L CB -0.451 41.359 42.059 -0.415 0.000 0.953 264 L HN 0.206 nan 8.230 nan 0.000 0.452 265 N N 0.837 119.483 118.700 -0.089 0.000 3.114 265 N HA 0.489 5.229 4.740 -0.000 0.000 0.289 265 N C -0.779 174.727 175.510 -0.006 0.000 1.519 265 N CA -0.048 52.984 53.050 -0.031 0.000 1.026 265 N CB 0.538 38.969 38.487 -0.093 0.000 1.306 265 N HN 0.162 nan 8.380 nan 0.000 0.495 266 A N -0.089 122.702 122.820 -0.049 0.000 2.602 266 A HA 0.830 5.150 4.320 -0.000 0.000 0.290 266 A C -0.911 176.611 177.584 -0.103 0.000 1.114 266 A CA -0.607 51.350 52.037 -0.134 0.000 0.683 266 A CB 1.305 20.095 19.000 -0.350 0.000 1.281 266 A HN 0.252 nan 8.150 nan 0.000 0.416 267 S N -1.402 114.229 115.700 -0.114 0.000 2.704 267 S HA 0.840 5.310 4.470 -0.000 0.000 0.296 267 S C -1.255 173.290 174.600 -0.092 0.000 1.138 267 S CA -0.522 57.631 58.200 -0.079 0.000 0.875 267 S CB 1.903 65.080 63.200 -0.039 0.000 1.151 267 S HN 1.096 nan 8.310 nan 0.000 0.500 268 V N 2.089 121.965 119.914 -0.062 0.000 2.888 268 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 268 V C -1.196 174.879 176.094 -0.032 0.000 1.114 268 V CA -0.888 61.379 62.300 -0.055 0.000 0.940 268 V CB 2.331 34.119 31.823 -0.059 0.000 1.021 268 V HN 1.055 nan 8.190 nan 0.000 0.426 269 D N 1.993 122.380 120.400 -0.023 0.000 2.447 269 D HA 0.112 4.751 4.640 -0.000 0.000 0.265 269 D C 1.000 177.294 176.300 -0.010 0.000 1.250 269 D CA -0.314 53.678 54.000 -0.013 0.000 1.046 269 D CB 0.599 41.394 40.800 -0.007 0.000 1.095 269 D HN 0.621 nan 8.370 nan 0.000 0.555 270 E N -0.701 119.495 120.200 -0.006 0.000 2.118 270 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 270 E C 0.752 177.349 176.600 -0.004 0.000 0.992 270 E CA 1.162 57.559 56.400 -0.004 0.000 0.804 270 E CB -0.112 29.586 29.700 -0.002 0.000 0.741 270 E HN 0.488 nan 8.360 nan 0.000 0.458 271 N N -1.060 117.638 118.700 -0.005 0.000 2.230 271 N HA 0.066 4.806 4.740 -0.000 0.000 0.202 271 N C -0.666 174.840 175.510 -0.007 0.000 1.119 271 N CA 0.009 53.056 53.050 -0.004 0.000 0.851 271 N CB 0.520 39.005 38.487 -0.003 0.000 0.990 271 N HN 0.110 nan 8.380 nan 0.000 0.497 272 C N 1.298 120.592 119.300 -0.010 0.000 4.209 272 C HA -0.167 4.293 4.460 -0.000 0.000 0.305 272 C C 1.138 176.121 174.990 -0.011 0.000 1.339 272 C CA 0.532 59.541 59.018 -0.014 0.000 2.062 272 C CB -2.049 25.682 27.740 -0.016 0.000 1.307 272 C HN 0.539 nan 8.230 nan 0.000 0.706 273 Q N -0.304 119.492 119.800 -0.007 0.000 2.245 273 Q HA 0.233 4.573 4.340 -0.000 0.000 0.236 273 Q C 0.173 176.175 176.000 0.003 0.000 0.842 273 Q CA 0.450 56.252 55.803 -0.002 0.000 0.945 273 Q CB 0.414 29.152 28.738 -0.000 0.000 1.122 273 Q HN 0.914 nan 8.270 nan 0.000 0.506 274 N N 0.046 118.745 118.700 -0.001 0.000 2.287 274 N HA 0.441 5.181 4.740 -0.000 0.000 0.289 274 N C -1.528 173.975 175.510 -0.012 0.000 1.066 274 N CA -0.439 52.615 53.050 0.007 0.000 0.841 274 N CB 2.343 40.838 38.487 0.013 0.000 1.599 274 N HN -0.074 nan 8.380 nan 0.000 0.476 275 I N 1.162 121.726 120.570 -0.009 0.000 2.354 275 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 275 I C -0.284 175.798 176.117 -0.058 0.000 0.989 275 I CA -0.496 60.749 61.300 -0.092 0.000 1.188 275 I CB 1.680 39.558 38.000 -0.204 0.000 1.342 275 I HN 0.428 nan 8.210 nan 0.000 0.457 276 T N 5.580 120.076 114.554 -0.096 0.000 2.801 276 T HA 0.357 4.706 4.350 -0.000 0.000 0.306 276 T C -0.495 174.166 174.700 -0.065 0.000 1.020 276 T CA -0.362 61.730 62.100 -0.013 0.000 0.948 276 T CB -0.165 68.709 68.868 0.009 0.000 0.962 276 T HN 0.134 nan 8.240 nan 0.000 0.465 277 Y N 3.115 123.425 120.300 0.017 0.000 2.496 277 Y HA 0.221 4.771 4.550 -0.000 0.000 0.334 277 Y C 1.231 177.150 175.900 0.032 0.000 1.080 277 Y CA -0.204 57.910 58.100 0.022 0.000 1.355 277 Y CB 0.519 38.989 38.460 0.017 0.000 1.193 277 Y HN 0.260 nan 8.280 nan 0.000 0.523 278 K N 2.462 122.950 120.400 0.147 0.000 2.159 278 K HA 0.552 4.872 4.320 -0.000 0.000 0.266 278 K C 0.324 177.015 176.600 0.152 0.000 0.975 278 K CA -0.318 56.044 56.287 0.124 0.000 0.865 278 K CB 1.925 34.483 32.500 0.096 0.000 1.087 278 K HN 0.753 nan 8.250 nan 0.000 0.446 279 A N 2.211 125.097 122.820 0.111 0.000 1.984 279 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 279 A C 0.844 178.450 177.584 0.036 0.000 1.173 279 A CA 0.712 52.793 52.037 0.074 0.000 0.673 279 A CB 0.218 19.237 19.000 0.032 0.000 0.830 279 A HN 0.557 nan 8.150 nan 0.000 0.453 280 S N 0.467 116.208 115.700 0.067 0.000 2.523 280 S HA 0.286 4.756 4.470 -0.000 0.000 0.275 280 S C -0.501 174.216 174.600 0.195 0.000 1.281 280 S CA -0.329 57.901 58.200 0.050 0.000 1.050 280 S CB 0.006 63.242 63.200 0.060 0.000 0.937 280 S HN 0.564 nan 8.310 nan 0.000 0.492 281 H N 3.262 122.361 119.070 0.049 0.000 2.914 281 H HA 0.190 4.746 4.556 -0.000 0.000 0.264 281 H C -0.414 174.964 175.328 0.085 0.000 1.433 281 H CA -0.714 55.370 56.048 0.061 0.000 1.342 281 H CB -0.035 29.755 29.762 0.048 0.000 1.582 281 H HN 0.355 nan 8.280 nan 0.000 0.525 282 N N 4.209 123.035 118.700 0.210 0.000 2.767 282 N HA 0.145 4.885 4.740 -0.000 0.000 0.238 282 N C -0.267 175.354 175.510 0.185 0.000 1.083 282 N CA -0.117 53.030 53.050 0.161 0.000 0.964 282 N CB 0.706 39.265 38.487 0.120 0.000 1.252 282 N HN 0.521 nan 8.380 nan 0.000 0.512 283 I N 0.681 121.376 120.570 0.208 0.000 2.337 283 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 283 I C 1.334 177.564 176.117 0.189 0.000 1.046 283 I CA -0.687 60.769 61.300 0.260 0.000 1.324 283 I CB 0.754 38.947 38.000 0.321 0.000 1.409 283 I HN 0.254 nan 8.210 nan 0.000 0.494 284 G N 7.544 116.437 108.800 0.154 0.000 2.483 284 G HA2 0.429 4.389 3.960 -0.000 0.000 0.248 284 G HA3 0.429 4.389 3.960 -0.000 0.000 0.248 284 G C -0.222 174.737 174.900 0.099 0.000 1.248 284 G CA -0.428 44.732 45.100 0.100 0.000 0.838 284 G HN 0.459 nan 8.290 nan 0.000 0.566 285 I N 1.692 122.312 120.570 0.084 0.000 2.382 285 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 285 I C 0.630 176.783 176.117 0.060 0.000 1.007 285 I CA -1.259 60.091 61.300 0.083 0.000 1.142 285 I CB 0.808 38.858 38.000 0.083 0.000 1.289 285 I HN 0.519 nan 8.210 nan 0.000 0.453 286 A N 8.734 131.585 122.820 0.051 0.000 2.451 286 A HA 0.605 4.925 4.320 -0.000 0.000 0.266 286 A C 0.172 177.781 177.584 0.042 0.000 1.119 286 A CA -0.210 51.850 52.037 0.038 0.000 0.786 286 A CB 0.182 19.197 19.000 0.025 0.000 1.061 286 A HN 0.828 nan 8.150 nan 0.000 0.503 287 M N 1.970 121.591 119.600 0.036 0.000 2.393 287 M HA 0.605 5.085 4.480 -0.000 0.000 0.299 287 M C -1.156 175.159 176.300 0.025 0.000 1.103 287 M CA -0.696 54.623 55.300 0.032 0.000 0.910 287 M CB 1.958 34.575 32.600 0.029 0.000 1.659 287 M HN 0.489 nan 8.290 nan 0.000 0.445 288 D N 2.826 123.241 120.400 0.025 0.000 2.277 288 D HA 0.592 5.232 4.640 -0.000 0.000 0.249 288 D C -0.664 175.645 176.300 0.014 0.000 1.134 288 D CA 0.320 54.333 54.000 0.022 0.000 0.863 288 D CB 1.317 42.131 40.800 0.024 0.000 1.143 288 D HN 0.868 nan 8.370 nan 0.000 0.458 289 T N 0.067 114.626 114.554 0.009 0.000 2.887 289 T HA 0.323 4.673 4.350 -0.000 0.000 0.292 289 T C 0.900 175.603 174.700 0.005 0.000 1.087 289 T CA -0.817 61.282 62.100 -0.002 0.000 1.009 289 T CB 1.356 70.210 68.868 -0.024 0.000 1.203 289 T HN 0.380 nan 8.240 nan 0.000 0.518 290 E N 0.012 120.211 120.200 -0.000 0.000 2.267 290 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 290 E C 1.354 177.964 176.600 0.017 0.000 0.998 290 E CA 0.917 57.322 56.400 0.009 0.000 0.830 290 E CB 0.038 29.739 29.700 0.003 0.000 0.751 290 E HN 0.459 nan 8.360 nan 0.000 0.491 291 Q N -0.442 119.355 119.800 -0.005 0.000 2.319 291 Q HA 0.209 4.549 4.340 -0.000 0.000 0.202 291 Q C 0.726 176.727 176.000 0.002 0.000 0.896 291 Q CA 0.466 56.262 55.803 -0.011 0.000 0.942 291 Q CB 1.646 30.336 28.738 -0.080 0.000 1.083 291 Q HN 0.263 nan 8.270 nan 0.000 0.510 292 G N 0.595 109.413 108.800 0.030 0.000 2.316 292 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.349 292 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.349 292 G C -1.856 173.066 174.900 0.036 0.000 1.274 292 G CA -0.756 44.383 45.100 0.064 0.000 1.018 292 G HN 0.111 nan 8.290 nan 0.000 0.486 293 L N 0.560 121.818 121.223 0.059 0.000 2.331 293 L HA 0.878 5.218 4.340 -0.000 0.000 0.278 293 L C 0.122 177.024 176.870 0.053 0.000 1.106 293 L CA -0.425 54.445 54.840 0.050 0.000 0.824 293 L CB 0.824 42.917 42.059 0.057 0.000 1.142 293 L HN 0.773 nan 8.230 nan 0.000 0.443 294 I N 4.132 124.726 120.570 0.040 0.000 2.934 294 I HA 0.527 4.697 4.170 -0.000 0.000 0.306 294 I C -1.206 174.940 176.117 0.049 0.000 1.110 294 I CA -0.825 60.505 61.300 0.051 0.000 1.019 294 I CB 2.449 40.454 38.000 0.009 0.000 1.227 294 I HN 0.315 nan 8.210 nan 0.000 0.434 295 V N 6.210 126.160 119.914 0.061 0.000 2.383 295 V HA 0.348 4.468 4.120 -0.000 0.000 0.261 295 V C -2.351 173.777 176.094 0.056 0.000 0.987 295 V CA -1.020 61.312 62.300 0.053 0.000 0.853 295 V CB 0.480 32.333 31.823 0.049 0.000 1.095 295 V HN 0.544 nan 8.190 nan 0.000 0.461 296 P HA 0.459 nan 4.420 nan 0.000 0.278 296 P C -1.021 176.313 177.300 0.058 0.000 1.266 296 P CA -0.361 62.768 63.100 0.049 0.000 0.807 296 P CB 1.455 33.176 31.700 0.034 0.000 1.094 297 N N -1.771 116.965 118.700 0.061 0.000 2.380 297 N HA 0.435 5.175 4.740 -0.000 0.000 0.290 297 N C -1.386 174.167 175.510 0.070 0.000 1.236 297 N CA -1.052 52.044 53.050 0.077 0.000 0.780 297 N CB 0.942 39.482 38.487 0.089 0.000 1.438 297 N HN -0.027 nan 8.380 nan 0.000 0.491 298 V N 1.347 121.312 119.914 0.085 0.000 2.348 298 V HA 0.255 4.375 4.120 -0.000 0.000 0.270 298 V C 0.051 176.193 176.094 0.080 0.000 1.037 298 V CA -0.865 61.477 62.300 0.071 0.000 0.872 298 V CB 0.289 32.156 31.823 0.074 0.000 1.002 298 V HN 0.562 nan 8.190 nan 0.000 0.464 299 K N 4.285 124.721 120.400 0.060 0.000 2.489 299 K HA 0.053 4.373 4.320 -0.000 0.000 0.278 299 K C 0.677 177.312 176.600 0.058 0.000 1.000 299 K CA 0.207 56.530 56.287 0.059 0.000 1.012 299 K CB -0.059 32.465 32.500 0.040 0.000 0.903 299 K HN 0.737 nan 8.250 nan 0.000 0.485 300 N N 0.923 119.662 118.700 0.065 0.000 2.714 300 N HA -0.169 4.571 4.740 -0.000 0.000 0.253 300 N C 0.716 176.250 175.510 0.041 0.000 1.024 300 N CA 0.531 53.601 53.050 0.034 0.000 0.726 300 N CB -1.409 37.084 38.487 0.009 0.000 0.908 300 N HN 0.309 nan 8.380 nan 0.000 0.542 301 V N 0.487 120.460 119.914 0.099 0.000 2.720 301 V HA -0.279 3.841 4.120 -0.000 0.000 0.256 301 V C 2.540 178.680 176.094 0.076 0.000 1.082 301 V CA 2.257 64.621 62.300 0.107 0.000 1.101 301 V CB -0.147 31.779 31.823 0.172 0.000 0.693 301 V HN 0.568 nan 8.190 nan 0.000 0.479 302 Q N 1.389 121.202 119.800 0.022 0.000 2.364 302 Q HA -0.133 4.207 4.340 -0.000 0.000 0.207 302 Q C 1.654 177.634 176.000 -0.034 0.000 0.970 302 Q CA 1.935 57.712 55.803 -0.044 0.000 0.888 302 Q CB -0.732 27.831 28.738 -0.291 0.000 0.951 302 Q HN 0.819 nan 8.270 nan 0.000 0.469 303 I N -2.784 117.772 120.570 -0.024 0.000 3.914 303 I HA 0.399 4.569 4.170 -0.000 0.000 0.333 303 I C 0.060 176.178 176.117 0.001 0.000 1.449 303 I CA -0.680 60.611 61.300 -0.015 0.000 1.135 303 I CB 0.369 38.358 38.000 -0.019 0.000 1.073 303 I HN -0.167 nan 8.210 nan 0.000 0.401 304 R N 1.346 121.851 120.500 0.009 0.000 2.740 304 R HA 0.556 4.896 4.340 -0.000 0.000 0.282 304 R C -0.033 176.274 176.300 0.012 0.000 0.969 304 R CA -0.559 55.547 56.100 0.011 0.000 0.918 304 R CB 2.182 32.486 30.300 0.008 0.000 1.175 304 R HN 0.387 nan 8.270 nan 0.000 0.464 305 S N 0.922 116.634 115.700 0.020 0.000 2.645 305 S HA 0.226 4.696 4.470 -0.000 0.000 0.266 305 S C 1.479 176.071 174.600 -0.013 0.000 1.258 305 S CA -0.708 57.504 58.200 0.019 0.000 0.990 305 S CB 0.661 63.895 63.200 0.057 0.000 0.967 305 S HN 0.608 nan 8.310 nan 0.000 0.556 306 I N -0.033 120.507 120.570 -0.050 0.000 2.163 306 I HA -0.144 4.026 4.170 -0.000 0.000 0.243 306 I C 2.183 178.228 176.117 -0.119 0.000 1.085 306 I CA 1.686 62.886 61.300 -0.167 0.000 1.347 306 I CB -0.357 37.451 38.000 -0.319 0.000 1.044 306 I HN 0.756 nan 8.210 nan 0.000 0.408 307 F N 1.675 121.535 119.950 -0.149 0.000 2.216 307 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 307 F C 2.325 178.079 175.800 -0.076 0.000 1.085 307 F CA 1.648 59.583 58.000 -0.108 0.000 1.326 307 F CB -0.211 38.744 39.000 -0.074 0.000 1.027 307 F HN 0.051 nan 8.300 nan 0.000 0.497 308 E N 0.390 120.534 120.200 -0.093 0.000 2.106 308 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 308 E C 2.291 178.765 176.600 -0.210 0.000 0.984 308 E CA 1.616 57.912 56.400 -0.175 0.000 0.806 308 E CB -0.208 29.475 29.700 -0.027 0.000 0.750 308 E HN 0.484 nan 8.360 nan 0.000 0.458 309 I N 0.993 121.472 120.570 -0.151 0.000 2.252 309 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 309 I C 2.514 178.533 176.117 -0.164 0.000 1.102 309 I CA 0.889 62.120 61.300 -0.115 0.000 1.385 309 I CB -0.286 37.671 38.000 -0.072 0.000 1.064 309 I HN 0.088 nan 8.210 nan 0.000 0.414 310 A N 0.353 123.028 122.820 -0.242 0.000 1.908 310 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 310 A C 2.393 179.811 177.584 -0.277 0.000 1.181 310 A CA 2.582 54.472 52.037 -0.244 0.000 0.627 310 A CB -1.144 17.701 19.000 -0.259 0.000 0.818 310 A HN 0.390 nan 8.150 nan 0.000 0.445 311 T N -0.668 113.627 114.554 -0.431 0.000 2.746 311 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 311 T C 1.929 176.509 174.700 -0.198 0.000 1.039 311 T CA 1.749 63.623 62.100 -0.376 0.000 1.142 311 T CB -0.207 68.356 68.868 -0.508 0.000 0.866 311 T HN 0.620 nan 8.240 nan 0.000 0.444 312 E N 0.854 120.959 120.200 -0.158 0.000 2.152 312 E HA 0.038 4.388 4.350 -0.000 0.000 0.192 312 E C 2.012 178.577 176.600 -0.058 0.000 0.983 312 E CA 0.613 56.961 56.400 -0.085 0.000 0.818 312 E CB -0.543 29.122 29.700 -0.058 0.000 0.758 312 E HN 0.400 nan 8.360 nan 0.000 0.467 313 L N 0.346 121.530 121.223 -0.065 0.000 1.994 313 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 313 L C 1.958 178.807 176.870 -0.034 0.000 1.071 313 L CA 1.851 56.671 54.840 -0.034 0.000 0.745 313 L CB -0.442 41.597 42.059 -0.033 0.000 0.892 313 L HN 0.302 nan 8.230 nan 0.000 0.431 314 N N -0.747 117.918 118.700 -0.058 0.000 2.094 314 N HA -0.278 4.462 4.740 -0.000 0.000 0.191 314 N C 1.929 177.416 175.510 -0.038 0.000 1.023 314 N CA 1.176 54.198 53.050 -0.047 0.000 0.857 314 N CB -0.163 38.286 38.487 -0.063 0.000 1.013 314 N HN 0.263 nan 8.380 nan 0.000 0.426 315 R N 1.309 121.780 120.500 -0.048 0.000 2.073 315 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 315 R C 2.169 178.455 176.300 -0.024 0.000 1.134 315 R CA 1.101 57.179 56.100 -0.037 0.000 0.952 315 R CB -0.226 30.050 30.300 -0.040 0.000 0.850 315 R HN 0.217 nan 8.270 nan 0.000 0.433 316 L N 0.424 121.636 121.223 -0.018 0.000 2.046 316 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 316 L C 2.663 179.529 176.870 -0.007 0.000 1.077 316 L CA 1.419 56.254 54.840 -0.008 0.000 0.747 316 L CB -0.523 41.538 42.059 0.004 0.000 0.896 316 L HN 0.301 nan 8.230 nan 0.000 0.432 317 Q N 0.238 120.035 119.800 -0.005 0.000 2.077 317 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 317 Q C 2.265 178.260 176.000 -0.008 0.000 0.989 317 Q CA 1.754 57.555 55.803 -0.002 0.000 0.853 317 Q CB -0.089 28.651 28.738 0.003 0.000 0.907 317 Q HN 0.457 nan 8.270 nan 0.000 0.418 318 K N 0.374 120.767 120.400 -0.013 0.000 2.025 318 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 318 K C 2.134 178.722 176.600 -0.020 0.000 1.049 318 K CA 1.012 57.291 56.287 -0.015 0.000 0.933 318 K CB -0.153 32.337 32.500 -0.016 0.000 0.714 318 K HN 0.134 nan 8.250 nan 0.000 0.438 319 L N 0.199 121.409 121.223 -0.022 0.000 2.043 319 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 319 L C 2.544 179.392 176.870 -0.036 0.000 1.075 319 L CA 1.568 56.392 54.840 -0.027 0.000 0.752 319 L CB -0.874 41.170 42.059 -0.024 0.000 0.891 319 L HN 0.390 nan 8.230 nan 0.000 0.432 320 G N -1.596 107.185 108.800 -0.031 0.000 2.394 320 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 320 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 320 G C 1.755 176.628 174.900 -0.045 0.000 1.165 320 G CA 0.781 45.856 45.100 -0.041 0.000 0.784 320 G HN 0.285 nan 8.290 nan 0.000 0.535 321 S N 0.516 116.199 115.700 -0.029 0.000 2.392 321 S HA -0.097 4.373 4.470 -0.000 0.000 0.232 321 S C 2.382 176.962 174.600 -0.033 0.000 1.041 321 S CA 1.676 59.861 58.200 -0.025 0.000 1.026 321 S CB -0.266 62.925 63.200 -0.015 0.000 0.845 321 S HN 0.560 nan 8.310 nan 0.000 0.465 322 A N -0.748 122.050 122.820 -0.037 0.000 2.308 322 A HA 0.529 4.849 4.320 -0.000 0.000 0.217 322 A C 1.434 178.985 177.584 -0.055 0.000 1.216 322 A CA 0.788 52.802 52.037 -0.039 0.000 0.864 322 A CB -0.564 18.418 19.000 -0.031 0.000 0.902 322 A HN 1.091 nan 8.150 nan 0.000 0.499 323 G N -0.911 107.843 108.800 -0.076 0.000 2.160 323 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.251 323 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.251 323 G C 0.344 175.180 174.900 -0.106 0.000 1.008 323 G CA 0.497 45.529 45.100 -0.114 0.000 0.724 323 G HN 0.430 nan 8.290 nan 0.000 0.514 324 Q N -0.684 119.071 119.800 -0.077 0.000 2.135 324 Q HA 0.338 4.678 4.340 -0.000 0.000 0.231 324 Q C 1.179 177.150 176.000 -0.047 0.000 0.817 324 Q CA -0.127 55.641 55.803 -0.057 0.000 1.073 324 Q CB 0.543 29.257 28.738 -0.040 0.000 1.176 324 Q HN 0.644 nan 8.270 nan 0.000 0.478 325 L N 1.664 122.852 121.223 -0.057 0.000 2.461 325 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 325 L C 0.953 177.811 176.870 -0.020 0.000 1.197 325 L CA 0.085 54.905 54.840 -0.034 0.000 0.836 325 L CB 0.518 42.556 42.059 -0.034 0.000 1.105 325 L HN 0.097 nan 8.230 nan 0.000 0.477 326 S N -0.950 114.750 115.700 -0.001 0.000 2.693 326 S HA 0.201 4.671 4.470 -0.000 0.000 0.276 326 S C 1.078 175.697 174.600 0.031 0.000 1.192 326 S CA -0.141 58.066 58.200 0.012 0.000 0.994 326 S CB 1.469 64.676 63.200 0.011 0.000 1.012 326 S HN 0.777 nan 8.310 nan 0.000 0.550 327 T N -1.275 113.305 114.554 0.043 0.000 2.867 327 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 327 T C 1.518 176.247 174.700 0.048 0.000 1.057 327 T CA 1.414 63.551 62.100 0.061 0.000 1.136 327 T CB -0.869 68.038 68.868 0.065 0.000 0.874 327 T HN 0.708 nan 8.240 nan 0.000 0.466 328 N N 1.374 120.095 118.700 0.036 0.000 2.289 328 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 328 N C 0.982 176.513 175.510 0.034 0.000 1.016 328 N CA 1.364 54.433 53.050 0.032 0.000 0.872 328 N CB -0.301 38.201 38.487 0.025 0.000 0.973 328 N HN 0.427 nan 8.380 nan 0.000 0.433 329 D N 0.408 120.828 120.400 0.032 0.000 2.219 329 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 329 D C 1.562 177.889 176.300 0.045 0.000 0.970 329 D CA 0.400 54.420 54.000 0.033 0.000 0.851 329 D CB 0.181 40.995 40.800 0.022 0.000 0.943 329 D HN 0.265 nan 8.370 nan 0.000 0.488 330 L N 0.543 121.798 121.223 0.054 0.000 2.477 330 L HA 0.218 4.558 4.340 -0.000 0.000 0.220 330 L C 1.064 177.971 176.870 0.062 0.000 1.106 330 L CA 0.371 55.252 54.840 0.069 0.000 0.851 330 L CB -0.360 41.759 42.059 0.100 0.000 0.994 330 L HN 0.050 nan 8.230 nan 0.000 0.462 331 I N -4.339 116.263 120.570 0.053 0.000 2.822 331 I HA 0.703 4.873 4.170 -0.000 0.000 0.312 331 I C 1.060 177.205 176.117 0.047 0.000 1.011 331 I CA -0.339 60.988 61.300 0.046 0.000 1.105 331 I CB 1.548 39.572 38.000 0.039 0.000 1.291 331 I HN 0.159 nan 8.210 nan 0.000 0.474 332 G N 2.563 111.390 108.800 0.045 0.000 2.137 332 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.237 332 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.237 332 G C 0.441 175.379 174.900 0.064 0.000 1.002 332 G CA -0.130 45.000 45.100 0.050 0.000 0.702 332 G HN 1.359 nan 8.290 nan 0.000 0.515 333 G N -0.561 108.279 108.800 0.065 0.000 2.432 333 G HA2 0.529 4.489 3.960 -0.000 0.000 0.239 333 G HA3 0.529 4.489 3.960 -0.000 0.000 0.239 333 G C 1.064 176.019 174.900 0.092 0.000 1.291 333 G CA 1.043 46.193 45.100 0.083 0.000 0.863 333 G HN 1.329 nan 8.290 nan 0.000 0.560 334 T N -1.516 113.119 114.554 0.134 0.000 3.003 334 T HA 0.432 4.782 4.350 -0.000 0.000 0.261 334 T C -0.021 174.809 174.700 0.217 0.000 1.003 334 T CA -0.131 62.055 62.100 0.143 0.000 0.917 334 T CB 0.066 69.023 68.868 0.148 0.000 1.084 334 T HN 0.660 nan 8.240 nan 0.000 0.522 335 F N 0.501 120.460 119.950 0.015 0.000 2.765 335 F HA 0.478 5.005 4.527 -0.000 0.000 0.313 335 F C -2.066 173.763 175.800 0.047 0.000 1.136 335 F CA -0.415 57.589 58.000 0.006 0.000 0.952 335 F CB 1.241 40.227 39.000 -0.023 0.000 1.268 335 F HN -0.038 nan 8.300 nan 0.000 0.441 336 T N 5.323 119.596 114.554 -0.469 0.000 2.952 336 T HA 0.637 4.987 4.350 -0.000 0.000 0.305 336 T C -1.368 173.192 174.700 -0.233 0.000 1.064 336 T CA -0.593 61.388 62.100 -0.198 0.000 1.008 336 T CB 1.779 70.561 68.868 -0.144 0.000 1.078 336 T HN 0.542 nan 8.240 nan 0.000 0.459 337 L N 2.218 123.445 121.223 0.007 0.000 2.322 337 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 337 L C 0.052 176.942 176.870 0.035 0.000 1.014 337 L CA -0.820 54.046 54.840 0.043 0.000 0.815 337 L CB 1.968 44.151 42.059 0.206 0.000 1.247 337 L HN 0.603 nan 8.230 nan 0.000 0.421 338 S N 2.291 117.982 115.700 -0.014 0.000 2.667 338 S HA 0.216 4.686 4.470 -0.000 0.000 0.304 338 S C -0.216 174.393 174.600 0.015 0.000 1.135 338 S CA -0.727 57.473 58.200 0.001 0.000 1.125 338 S CB 0.305 63.485 63.200 -0.033 0.000 0.996 338 S HN 0.597 nan 8.310 nan 0.000 0.474 339 N N 4.761 123.506 118.700 0.076 0.000 3.050 339 N HA 0.097 4.837 4.740 -0.000 0.000 0.289 339 N C 0.742 176.288 175.510 0.060 0.000 1.209 339 N CA -0.295 52.818 53.050 0.105 0.000 1.154 339 N CB -0.229 38.371 38.487 0.189 0.000 1.444 339 N HN 0.706 nan 8.380 nan 0.000 0.529 340 I N 1.135 121.715 120.570 0.017 0.000 2.676 340 I HA 0.066 4.236 4.170 -0.000 0.000 0.259 340 I C 1.973 178.094 176.117 0.006 0.000 1.194 340 I CA 0.726 62.029 61.300 0.005 0.000 1.473 340 I CB -0.516 37.474 38.000 -0.017 0.000 1.096 340 I HN 0.486 nan 8.210 nan 0.000 0.443 341 G N -0.172 108.631 108.800 0.005 0.000 2.532 341 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.222 341 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.222 341 G C 1.666 176.582 174.900 0.028 0.000 1.102 341 G CA 1.116 46.219 45.100 0.004 0.000 0.742 341 G HN 0.574 nan 8.290 nan 0.000 0.577 342 S N -0.167 115.565 115.700 0.054 0.000 2.474 342 S HA 0.092 4.562 4.470 -0.000 0.000 0.235 342 S C 2.048 176.669 174.600 0.035 0.000 0.997 342 S CA 0.932 59.167 58.200 0.059 0.000 0.949 342 S CB -0.105 63.139 63.200 0.074 0.000 0.766 342 S HN 0.438 nan 8.310 nan 0.000 0.517 343 I N 0.523 121.106 120.570 0.022 0.000 2.947 343 I HA 0.437 4.607 4.170 -0.000 0.000 0.263 343 I C 1.379 177.496 176.117 -0.001 0.000 1.130 343 I CA 0.460 61.767 61.300 0.011 0.000 1.448 343 I CB 0.144 38.150 38.000 0.010 0.000 1.222 343 I HN 0.502 nan 8.210 nan 0.000 0.453 344 G N -0.414 108.380 108.800 -0.010 0.000 2.342 344 G HA2 0.506 4.466 3.960 -0.000 0.000 0.297 344 G HA3 0.506 4.466 3.960 -0.000 0.000 0.297 344 G C -1.008 173.868 174.900 -0.040 0.000 1.313 344 G CA -0.057 45.028 45.100 -0.025 0.000 0.830 344 G HN 0.551 nan 8.290 nan 0.000 0.506 345 G N -2.353 106.413 108.800 -0.057 0.000 2.428 345 G HA2 0.546 4.506 3.960 -0.000 0.000 0.681 345 G HA3 0.546 4.506 3.960 -0.000 0.000 0.681 345 G C 0.263 175.087 174.900 -0.126 0.000 1.340 345 G CA 0.651 45.706 45.100 -0.075 0.000 0.915 345 G HN 2.061 nan 8.290 nan 0.000 0.645 346 T N -1.780 112.676 114.554 -0.163 0.000 3.507 346 T HA 0.533 4.883 4.350 -0.000 0.000 0.197 346 T C 0.909 175.369 174.700 -0.400 0.000 0.847 346 T CA 0.626 62.532 62.100 -0.322 0.000 1.531 346 T CB 0.120 68.785 68.868 -0.338 0.000 1.834 346 T HN 0.701 nan 8.240 nan 0.000 0.433 347 Y N 1.875 122.121 120.300 -0.090 0.000 2.392 347 Y HA 0.759 5.309 4.550 -0.000 0.000 0.323 347 Y C 0.678 176.516 175.900 -0.103 0.000 1.291 347 Y CA -0.537 57.497 58.100 -0.110 0.000 1.345 347 Y CB 0.895 39.290 38.460 -0.108 0.000 1.320 347 Y HN 0.874 nan 8.280 nan 0.000 0.518 348 A N 0.914 123.790 122.820 0.093 0.000 2.588 348 A HA 0.651 4.970 4.320 -0.000 0.000 0.290 348 A C -1.520 176.049 177.584 -0.025 0.000 1.136 348 A CA -0.931 51.108 52.037 0.003 0.000 0.681 348 A CB 1.939 20.917 19.000 -0.036 0.000 1.282 348 A HN 0.468 nan 8.150 nan 0.000 0.421 349 K N 2.027 122.404 120.400 -0.038 0.000 2.624 349 K HA 0.349 4.669 4.320 -0.000 0.000 0.200 349 K C -2.680 173.895 176.600 -0.040 0.000 1.036 349 K CA -1.451 54.808 56.287 -0.047 0.000 1.029 349 K CB 0.762 33.227 32.500 -0.059 0.000 1.317 349 K HN 0.654 nan 8.250 nan 0.000 0.555 350 P HA 0.135 nan 4.420 nan 0.000 0.275 350 P C -0.246 177.075 177.300 0.035 0.000 1.228 350 P CA -0.505 62.585 63.100 -0.017 0.000 0.786 350 P CB 1.259 32.935 31.700 -0.041 0.000 0.927 351 V N 4.059 123.991 119.914 0.030 0.000 2.439 351 V HA 0.214 4.334 4.120 -0.000 0.000 0.282 351 V C 0.931 177.119 176.094 0.157 0.000 1.039 351 V CA -0.650 61.710 62.300 0.099 0.000 0.913 351 V CB 0.943 32.769 31.823 0.005 0.000 0.983 351 V HN 0.412 nan 8.190 nan 0.000 0.460 352 I N 5.178 125.929 120.570 0.302 0.000 2.575 352 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 352 I C -0.056 176.091 176.117 0.050 0.000 1.085 352 I CA -0.074 61.263 61.300 0.062 0.000 1.403 352 I CB 0.687 38.621 38.000 -0.111 0.000 1.409 352 I HN 0.350 nan 8.210 nan 0.000 0.557 353 L N 8.135 129.357 121.223 -0.002 0.000 2.268 353 L HA 0.350 4.689 4.340 -0.000 0.000 0.289 353 L C -2.237 174.632 176.870 -0.002 0.000 1.064 353 L CA -1.886 52.957 54.840 0.005 0.000 0.824 353 L CB 0.239 42.297 42.059 -0.002 0.000 1.202 353 L HN 0.256 nan 8.230 nan 0.000 0.433 354 P HA 0.083 nan 4.420 nan 0.000 0.268 354 P C -1.890 175.411 177.300 0.001 0.000 1.205 354 P CA -0.896 62.204 63.100 -0.001 0.000 0.771 354 P CB 0.126 31.830 31.700 0.007 0.000 0.858 355 P HA 0.101 nan 4.420 nan 0.000 0.257 355 P C -0.057 177.233 177.300 -0.016 0.000 1.281 355 P CA 0.219 63.314 63.100 -0.009 0.000 0.826 355 P CB 0.474 32.171 31.700 -0.005 0.000 1.237 356 E N 0.182 120.375 120.200 -0.012 0.000 2.447 356 E HA 0.062 4.412 4.350 -0.000 0.000 0.259 356 E C 0.994 177.565 176.600 -0.048 0.000 1.196 356 E CA 0.191 56.580 56.400 -0.018 0.000 0.995 356 E CB 0.677 30.365 29.700 -0.019 0.000 0.974 356 E HN -0.031 nan 8.360 nan 0.000 0.465 357 V N -2.888 116.995 119.914 -0.052 0.000 3.432 357 V HA 0.655 4.775 4.120 -0.000 0.000 0.298 357 V C 0.021 176.057 176.094 -0.096 0.000 1.464 357 V CA 0.247 62.499 62.300 -0.080 0.000 1.046 357 V CB 0.069 31.843 31.823 -0.081 0.000 0.887 357 V HN 0.580 nan 8.190 nan 0.000 0.441 358 A N 0.203 122.956 122.820 -0.112 0.000 2.597 358 A HA 0.869 5.189 4.320 -0.000 0.000 0.292 358 A C -1.622 175.751 177.584 -0.351 0.000 1.057 358 A CA -0.207 51.741 52.037 -0.148 0.000 0.674 358 A CB 1.949 20.919 19.000 -0.050 0.000 1.278 358 A HN 0.860 nan 8.150 nan 0.000 0.416 359 I N 0.122 120.533 120.570 -0.264 0.000 2.841 359 I HA 0.737 4.907 4.170 -0.000 0.000 0.298 359 I C -0.277 175.780 176.117 -0.099 0.000 1.304 359 I CA -0.327 60.780 61.300 -0.321 0.000 1.019 359 I CB 2.266 40.159 38.000 -0.178 0.000 1.282 359 I HN 1.123 nan 8.210 nan 0.000 0.432 360 G N 4.742 113.434 108.800 -0.181 0.000 2.542 360 G HA2 0.810 4.770 3.960 -0.000 0.000 0.311 360 G HA3 0.810 4.770 3.960 -0.000 0.000 0.311 360 G C -1.667 172.982 174.900 -0.418 0.000 1.298 360 G CA -0.498 44.340 45.100 -0.438 0.000 0.973 360 G HN 0.842 nan 8.290 nan 0.000 0.487 361 A N 1.768 124.316 122.820 -0.453 0.000 2.355 361 A HA 0.823 5.143 4.320 -0.000 0.000 0.317 361 A C -0.604 176.794 177.584 -0.311 0.000 1.094 361 A CA -0.566 51.303 52.037 -0.279 0.000 0.764 361 A CB 1.104 19.999 19.000 -0.175 0.000 1.230 361 A HN 0.709 nan 8.150 nan 0.000 0.448 362 L N 2.324 123.427 121.223 -0.200 0.000 2.329 362 L HA 0.718 5.058 4.340 -0.000 0.000 0.279 362 L C 0.920 177.724 176.870 -0.111 0.000 1.014 362 L CA -0.576 54.160 54.840 -0.175 0.000 0.814 362 L CB 1.812 43.804 42.059 -0.112 0.000 1.257 362 L HN 0.807 nan 8.230 nan 0.000 0.424 363 G N 0.800 109.512 108.800 -0.146 0.000 2.568 363 G HA2 0.471 4.431 3.960 -0.000 0.000 0.293 363 G HA3 0.471 4.431 3.960 -0.000 0.000 0.293 363 G C -0.588 174.250 174.900 -0.104 0.000 1.347 363 G CA -0.463 44.555 45.100 -0.137 0.000 1.039 363 G HN 0.452 nan 8.290 nan 0.000 0.523 364 T N 1.065 115.556 114.554 -0.105 0.000 2.794 364 T HA 0.271 4.621 4.350 -0.000 0.000 0.296 364 T C 0.694 175.324 174.700 -0.117 0.000 0.949 364 T CA 0.061 62.111 62.100 -0.085 0.000 1.101 364 T CB 0.513 69.340 68.868 -0.068 0.000 0.905 364 T HN 0.261 nan 8.240 nan 0.000 0.516 365 I N 3.673 124.165 120.570 -0.131 0.000 2.741 365 I HA 0.132 4.302 4.170 -0.000 0.000 0.288 365 I C 0.608 176.656 176.117 -0.114 0.000 1.192 365 I CA 0.445 61.649 61.300 -0.160 0.000 1.426 365 I CB 0.115 37.959 38.000 -0.260 0.000 1.367 365 I HN 0.437 nan 8.210 nan 0.000 0.563 366 K N 5.321 125.656 120.400 -0.108 0.000 2.525 366 K HA 0.669 4.989 4.320 -0.000 0.000 0.254 366 K C -1.141 175.411 176.600 -0.079 0.000 0.934 366 K CA -0.723 55.513 56.287 -0.085 0.000 0.802 366 K CB 1.844 34.290 32.500 -0.089 0.000 1.295 366 K HN 0.639 nan 8.250 nan 0.000 0.433 367 A N 5.304 128.085 122.820 -0.064 0.000 2.396 367 A HA 0.459 4.779 4.320 -0.000 0.000 0.279 367 A C -0.729 176.816 177.584 -0.065 0.000 1.165 367 A CA -0.203 51.798 52.037 -0.060 0.000 0.824 367 A CB -0.328 18.644 19.000 -0.047 0.000 1.100 367 A HN 0.618 nan 8.150 nan 0.000 0.516 368 L N 3.264 124.443 121.223 -0.073 0.000 2.354 368 L HA 0.475 4.815 4.340 -0.000 0.000 0.264 368 L C -2.591 174.222 176.870 -0.096 0.000 1.008 368 L CA -2.445 52.346 54.840 -0.081 0.000 0.819 368 L CB 2.450 44.460 42.059 -0.083 0.000 1.339 368 L HN 0.348 nan 8.230 nan 0.000 0.420 369 P HA 0.262 nan 4.420 nan 0.000 0.276 369 P C -1.088 176.076 177.300 -0.226 0.000 1.253 369 P CA -0.210 62.794 63.100 -0.161 0.000 0.766 369 P CB 0.586 32.184 31.700 -0.170 0.000 0.845 370 R N 2.478 122.839 120.500 -0.231 0.000 2.808 370 R HA 0.484 4.823 4.340 -0.000 0.000 0.272 370 R C -0.612 175.537 176.300 -0.252 0.000 0.995 370 R CA -0.908 55.040 56.100 -0.254 0.000 0.917 370 R CB 0.971 31.208 30.300 -0.104 0.000 1.217 370 R HN 0.290 nan 8.270 nan 0.000 0.471 371 F N 2.147 122.093 119.950 -0.006 0.000 2.427 371 F HA 0.144 4.670 4.527 -0.000 0.000 0.352 371 F C 1.449 177.246 175.800 -0.005 0.000 1.100 371 F CA -0.452 57.546 58.000 -0.004 0.000 1.191 371 F CB 0.399 39.398 39.000 -0.001 0.000 1.128 371 F HN 0.458 nan 8.300 nan 0.000 0.533 372 N N 1.460 120.282 118.700 0.202 0.000 2.366 372 N HA 0.067 4.807 4.740 -0.000 0.000 0.277 372 N C 0.659 176.226 175.510 0.094 0.000 1.275 372 N CA -0.360 52.756 53.050 0.109 0.000 0.964 372 N CB 0.189 38.717 38.487 0.070 0.000 1.167 372 N HN 0.615 nan 8.380 nan 0.000 0.568 373 E N -0.445 119.787 120.200 0.053 0.000 2.077 373 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 373 E C 1.186 177.797 176.600 0.019 0.000 0.989 373 E CA 1.174 57.593 56.400 0.032 0.000 0.800 373 E CB 0.001 29.715 29.700 0.024 0.000 0.746 373 E HN 0.473 nan 8.360 nan 0.000 0.452 374 K N -0.658 119.757 120.400 0.025 0.000 2.442 374 K HA -0.131 4.189 4.320 -0.000 0.000 0.200 374 K C 1.063 177.665 176.600 0.003 0.000 1.045 374 K CA 0.852 57.148 56.287 0.015 0.000 0.937 374 K CB -0.117 32.398 32.500 0.024 0.000 0.757 374 K HN 0.366 nan 8.250 nan 0.000 0.474 375 G N 1.804 110.609 108.800 0.007 0.000 2.147 375 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 375 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 375 G C -0.318 174.630 174.900 0.080 0.000 1.005 375 G CA 0.273 45.331 45.100 -0.069 0.000 0.713 375 G HN 0.410 nan 8.290 nan 0.000 0.515 376 E N -1.019 119.292 120.200 0.184 0.000 2.250 376 E HA 0.563 4.913 4.350 -0.000 0.000 0.265 376 E C 0.311 177.089 176.600 0.296 0.000 1.033 376 E CA -0.888 55.647 56.400 0.224 0.000 0.888 376 E CB 1.896 31.661 29.700 0.108 0.000 1.151 376 E HN 0.091 nan 8.360 nan 0.000 0.412 377 V N 2.224 122.237 119.914 0.166 0.000 2.427 377 V HA 0.109 4.229 4.120 -0.000 0.000 0.268 377 V C -0.272 175.803 176.094 -0.031 0.000 1.046 377 V CA -0.359 61.928 62.300 -0.023 0.000 0.970 377 V CB 0.157 31.931 31.823 -0.081 0.000 1.001 377 V HN 0.729 nan 8.190 nan 0.000 0.476 378 C N 4.577 123.839 119.300 -0.062 0.000 2.614 378 C HA 0.467 4.926 4.460 -0.000 0.000 0.320 378 C C 0.374 175.326 174.990 -0.063 0.000 1.200 378 C CA -1.327 57.666 59.018 -0.041 0.000 1.700 378 C CB 1.656 29.385 27.740 -0.017 0.000 2.275 378 C HN 0.923 nan 8.230 nan 0.000 0.492 379 K N 1.897 122.269 120.400 -0.047 0.000 2.315 379 K HA 0.521 4.841 4.320 -0.000 0.000 0.291 379 K C -0.306 176.266 176.600 -0.046 0.000 1.074 379 K CA 0.176 56.433 56.287 -0.049 0.000 0.936 379 K CB 0.117 32.594 32.500 -0.038 0.000 1.049 379 K HN 0.837 nan 8.250 nan 0.000 0.471 380 A N 4.332 127.118 122.820 -0.056 0.000 2.337 380 A HA 0.331 4.651 4.320 -0.000 0.000 0.329 380 A C -0.982 176.566 177.584 -0.060 0.000 1.146 380 A CA -0.884 51.121 52.037 -0.053 0.000 0.800 380 A CB 1.276 20.244 19.000 -0.053 0.000 1.220 380 A HN 0.708 nan 8.150 nan 0.000 0.472 381 Q N 1.925 121.689 119.800 -0.060 0.000 2.377 381 Q HA 0.348 4.688 4.340 -0.000 0.000 0.249 381 Q C -0.760 175.187 176.000 -0.089 0.000 1.005 381 Q CA -0.049 55.710 55.803 -0.074 0.000 0.912 381 Q CB 1.031 29.727 28.738 -0.070 0.000 1.223 381 Q HN 0.540 nan 8.270 nan 0.000 0.459 382 I N 3.017 123.529 120.570 -0.097 0.000 2.404 382 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 382 I C 0.043 176.082 176.117 -0.129 0.000 0.992 382 I CA -0.613 60.627 61.300 -0.101 0.000 1.149 382 I CB 1.465 39.410 38.000 -0.092 0.000 1.315 382 I HN 0.515 nan 8.210 nan 0.000 0.446 383 M N 6.207 125.727 119.600 -0.133 0.000 2.393 383 M HA 0.451 4.931 4.480 -0.000 0.000 0.316 383 M C -1.234 174.965 176.300 -0.168 0.000 1.087 383 M CA -0.463 54.743 55.300 -0.157 0.000 0.937 383 M CB 2.019 34.527 32.600 -0.153 0.000 1.668 383 M HN 0.512 nan 8.290 nan 0.000 0.438 384 N N 1.880 120.428 118.700 -0.254 0.000 2.509 384 N HA 0.587 5.327 4.740 -0.000 0.000 0.287 384 N C -1.433 173.949 175.510 -0.213 0.000 1.121 384 N CA -0.628 52.234 53.050 -0.313 0.000 0.977 384 N CB 2.385 40.382 38.487 -0.817 0.000 1.167 384 N HN 0.385 nan 8.380 nan 0.000 0.476 385 V N 0.661 120.511 119.914 -0.108 0.000 2.656 385 V HA 0.629 4.749 4.120 -0.000 0.000 0.307 385 V C -1.164 174.786 176.094 -0.239 0.000 1.051 385 V CA -0.309 61.833 62.300 -0.263 0.000 0.893 385 V CB 1.836 33.484 31.823 -0.290 0.000 0.999 385 V HN 0.706 nan 8.190 nan 0.000 0.426 386 S N 5.923 121.377 115.700 -0.409 0.000 2.605 386 S HA 0.626 5.096 4.470 -0.000 0.000 0.308 386 S C -1.447 172.905 174.600 -0.414 0.000 1.113 386 S CA -0.415 57.626 58.200 -0.264 0.000 1.049 386 S CB 1.069 64.203 63.200 -0.111 0.000 1.001 386 S HN 0.725 nan 8.310 nan 0.000 0.480 387 W N 1.428 122.732 121.300 0.007 0.000 2.627 387 W HA 0.665 5.325 4.660 -0.000 0.000 0.339 387 W C 0.186 176.683 176.519 -0.037 0.000 1.058 387 W CA -0.572 56.770 57.345 -0.004 0.000 1.223 387 W CB 1.384 30.898 29.460 0.091 0.000 1.389 387 W HN 0.403 nan 8.180 nan 0.000 0.541 388 S N 1.319 117.132 115.700 0.189 0.000 2.513 388 S HA 0.892 5.362 4.470 -0.000 0.000 0.299 388 S C -0.785 173.853 174.600 0.064 0.000 1.087 388 S CA -0.747 57.519 58.200 0.109 0.000 1.012 388 S CB 1.657 64.941 63.200 0.140 0.000 1.044 388 S HN 0.555 nan 8.310 nan 0.000 0.485 389 A N 1.418 124.267 122.820 0.049 0.000 2.539 389 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 389 A C -1.332 176.217 177.584 -0.058 0.000 1.073 389 A CA -0.716 51.314 52.037 -0.013 0.000 0.700 389 A CB 1.118 20.135 19.000 0.028 0.000 1.296 389 A HN 0.667 nan 8.150 nan 0.000 0.405 390 D N 0.563 120.903 120.400 -0.099 0.000 2.344 390 D HA 0.048 4.688 4.640 -0.000 0.000 0.253 390 D C 0.471 176.787 176.300 0.028 0.000 1.255 390 D CA 0.203 54.154 54.000 -0.081 0.000 0.894 390 D CB 0.308 41.051 40.800 -0.095 0.000 1.067 390 D HN 0.566 nan 8.370 nan 0.000 0.492 391 H N 4.304 123.361 119.070 -0.021 0.000 2.563 391 H HA 0.086 4.642 4.556 -0.000 0.000 0.272 391 H C 1.361 176.659 175.328 -0.049 0.000 1.005 391 H CA 0.655 56.687 56.048 -0.027 0.000 1.171 391 H CB 0.336 30.118 29.762 0.032 0.000 1.351 391 H HN 0.465 nan 8.280 nan 0.000 0.602 392 R N -0.365 120.181 120.500 0.076 0.000 2.189 392 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 392 R C 1.376 177.675 176.300 -0.001 0.000 1.092 392 R CA 1.681 57.784 56.100 0.006 0.000 0.989 392 R CB 0.277 30.573 30.300 -0.006 0.000 0.876 392 R HN 0.441 nan 8.270 nan 0.000 0.457 393 I N -4.227 116.348 120.570 0.009 0.000 4.866 393 I HA 0.211 4.381 4.170 -0.000 0.000 0.325 393 I C -0.060 176.049 176.117 -0.013 0.000 1.240 393 I CA -0.305 60.988 61.300 -0.012 0.000 1.355 393 I CB 0.499 38.475 38.000 -0.041 0.000 1.395 393 I HN -0.254 nan 8.210 nan 0.000 0.479 394 I N 4.291 124.848 120.570 -0.021 0.000 2.371 394 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 394 I C -0.521 175.538 176.117 -0.096 0.000 1.028 394 I CA -0.189 61.071 61.300 -0.067 0.000 1.345 394 I CB 0.204 38.142 38.000 -0.103 0.000 1.407 394 I HN 0.318 nan 8.210 nan 0.000 0.501 395 D N 3.901 124.218 120.400 -0.139 0.000 2.478 395 D HA 0.368 5.008 4.640 -0.000 0.000 0.263 395 D C 1.217 177.248 176.300 -0.448 0.000 1.153 395 D CA -0.638 53.223 54.000 -0.232 0.000 1.038 395 D CB 0.702 41.434 40.800 -0.113 0.000 1.120 395 D HN 0.522 nan 8.370 nan 0.000 0.564 396 G N -0.844 107.591 108.800 -0.608 0.000 2.408 396 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.217 396 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.217 396 G C 1.442 176.167 174.900 -0.291 0.000 1.150 396 G CA 0.891 45.625 45.100 -0.610 0.000 0.776 396 G HN 0.618 nan 8.290 nan 0.000 0.542 397 A N 0.531 123.226 122.820 -0.209 0.000 1.883 397 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 397 A C 2.523 179.968 177.584 -0.231 0.000 1.186 397 A CA 2.513 54.455 52.037 -0.158 0.000 0.624 397 A CB -1.066 17.885 19.000 -0.082 0.000 0.822 397 A HN 0.286 nan 8.150 nan 0.000 0.444 398 T N -0.441 113.980 114.554 -0.221 0.000 2.720 398 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 398 T C 1.847 176.267 174.700 -0.466 0.000 1.037 398 T CA 1.631 63.559 62.100 -0.285 0.000 1.144 398 T CB -0.413 68.368 68.868 -0.145 0.000 0.864 398 T HN 0.151 nan 8.240 nan 0.000 0.444 399 V N 1.040 120.714 119.914 -0.401 0.000 2.427 399 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 399 V C 2.685 178.386 176.094 -0.656 0.000 1.051 399 V CA 1.881 63.907 62.300 -0.457 0.000 1.048 399 V CB -0.567 31.102 31.823 -0.258 0.000 0.666 399 V HN 0.498 nan 8.190 nan 0.000 0.456 400 S N -0.528 114.731 115.700 -0.734 0.000 2.387 400 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 400 S C 2.153 176.521 174.600 -0.388 0.000 1.026 400 S CA 1.244 58.976 58.200 -0.779 0.000 0.972 400 S CB -0.170 62.724 63.200 -0.511 0.000 0.814 400 S HN 0.566 nan 8.310 nan 0.000 0.477 401 R N -0.540 119.708 120.500 -0.419 0.000 2.090 401 R HA 0.012 4.352 4.340 -0.000 0.000 0.228 401 R C 2.116 178.064 176.300 -0.586 0.000 1.110 401 R CA 1.568 57.429 56.100 -0.398 0.000 0.973 401 R CB -0.550 29.531 30.300 -0.364 0.000 0.869 401 R HN 0.572 nan 8.270 nan 0.000 0.440 402 F N 1.144 120.423 119.950 -1.117 0.000 2.102 402 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 402 F C 2.514 178.105 175.800 -0.348 0.000 1.105 402 F CA 1.780 59.289 58.000 -0.818 0.000 1.239 402 F CB -0.464 38.055 39.000 -0.802 0.000 0.991 402 F HN -0.104 nan 8.300 nan 0.000 0.474 403 S N 0.508 115.965 115.700 -0.404 0.000 2.356 403 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 403 S C 1.928 176.575 174.600 0.078 0.000 1.032 403 S CA 1.694 59.792 58.200 -0.170 0.000 1.005 403 S CB -0.594 62.703 63.200 0.162 0.000 0.867 403 S HN 0.539 nan 8.310 nan 0.000 0.449 404 N N 1.426 120.143 118.700 0.028 0.000 2.149 404 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 404 N C 1.601 177.124 175.510 0.022 0.000 1.019 404 N CA 1.028 54.120 53.050 0.070 0.000 0.857 404 N CB -0.777 37.739 38.487 0.048 0.000 0.997 404 N HN 0.343 nan 8.380 nan 0.000 0.426 405 L N -0.241 120.959 121.223 -0.037 0.000 2.046 405 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 405 L C 2.137 178.954 176.870 -0.087 0.000 1.077 405 L CA 1.450 56.247 54.840 -0.073 0.000 0.747 405 L CB -0.895 41.198 42.059 0.056 0.000 0.896 405 L HN 0.282 nan 8.230 nan 0.000 0.432 406 W N 0.909 122.072 121.300 -0.228 0.000 2.379 406 W HA -0.233 4.427 4.660 -0.000 0.000 0.307 406 W C 2.700 179.263 176.519 0.072 0.000 1.200 406 W CA 2.447 59.748 57.345 -0.073 0.000 1.297 406 W CB -0.257 29.000 29.460 -0.339 0.000 1.140 406 W HN 0.191 nan 8.180 nan 0.000 0.507 407 K N 0.409 120.896 120.400 0.145 0.000 2.103 407 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 407 K C 2.227 178.778 176.600 -0.082 0.000 1.048 407 K CA 2.206 58.487 56.287 -0.010 0.000 0.930 407 K CB -0.624 31.979 32.500 0.172 0.000 0.716 407 K HN 0.230 nan 8.250 nan 0.000 0.444 408 S N -0.568 115.096 115.700 -0.061 0.000 2.423 408 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 408 S C 1.807 176.350 174.600 -0.094 0.000 1.014 408 S CA 0.503 58.664 58.200 -0.065 0.000 0.965 408 S CB -0.510 62.711 63.200 0.035 0.000 0.785 408 S HN 0.393 nan 8.310 nan 0.000 0.495 409 Y N 1.819 122.133 120.300 0.024 0.000 2.293 409 Y HA 0.196 4.746 4.550 -0.000 0.000 0.291 409 Y C 2.162 177.995 175.900 -0.111 0.000 1.137 409 Y CA 0.571 58.676 58.100 0.007 0.000 1.202 409 Y CB -0.453 38.026 38.460 0.031 0.000 0.990 409 Y HN 0.266 nan 8.280 nan 0.000 0.537 410 L N -0.811 120.370 121.223 -0.069 0.000 2.249 410 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 410 L C 1.991 178.781 176.870 -0.134 0.000 1.090 410 L CA 0.742 55.508 54.840 -0.124 0.000 0.802 410 L CB -0.383 41.510 42.059 -0.278 0.000 0.947 410 L HN 0.156 nan 8.230 nan 0.000 0.453 411 E N 0.662 120.766 120.200 -0.160 0.000 2.208 411 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 411 E C 0.081 176.540 176.600 -0.235 0.000 0.988 411 E CA 0.653 56.956 56.400 -0.163 0.000 0.828 411 E CB -0.053 29.566 29.700 -0.136 0.000 0.763 411 E HN 0.545 nan 8.360 nan 0.000 0.478 412 N N 1.125 119.610 118.700 -0.357 0.000 2.791 412 N HA 0.136 4.876 4.740 -0.000 0.000 0.265 412 N C -2.419 172.885 175.510 -0.343 0.000 1.580 412 N CA -1.061 51.653 53.050 -0.561 0.000 0.809 412 N CB 1.523 39.152 38.487 -1.430 0.000 1.178 412 N HN -0.069 nan 8.380 nan 0.000 0.499 413 P HA -0.131 nan 4.420 nan 0.000 0.221 413 P C 1.474 178.832 177.300 0.098 0.000 1.145 413 P CA 0.883 63.999 63.100 0.026 0.000 0.795 413 P CB 0.397 32.105 31.700 0.014 0.000 0.775 414 A N -0.635 122.220 122.820 0.059 0.000 1.927 414 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 414 A C 1.893 179.677 177.584 0.332 0.000 1.185 414 A CA 1.692 53.826 52.037 0.161 0.000 0.639 414 A CB -1.835 17.256 19.000 0.152 0.000 0.820 414 A HN 0.068 nan 8.150 nan 0.000 0.451 415 F N -0.398 119.634 119.950 0.136 0.000 2.192 415 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 415 F C 2.466 178.424 175.800 0.264 0.000 1.079 415 F CA 1.008 59.123 58.000 0.192 0.000 1.303 415 F CB -0.930 38.190 39.000 0.200 0.000 1.024 415 F HN 0.205 nan 8.300 nan 0.000 0.494 416 M N -1.244 118.610 119.600 0.424 0.000 2.319 416 M HA -0.159 4.321 4.480 -0.000 0.000 0.265 416 M C 2.339 178.713 176.300 0.124 0.000 1.068 416 M CA 0.941 56.347 55.300 0.177 0.000 1.118 416 M CB -0.395 32.249 32.600 0.072 0.000 1.395 416 M HN 0.160 nan 8.290 nan 0.000 0.435 417 L N 0.332 121.648 121.223 0.154 0.000 2.093 417 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 417 L C 2.360 179.288 176.870 0.097 0.000 1.085 417 L CA 0.900 55.805 54.840 0.109 0.000 0.755 417 L CB -0.304 41.822 42.059 0.112 0.000 0.904 417 L HN 0.351 nan 8.230 nan 0.000 0.435 418 L N -0.134 121.164 121.223 0.125 0.000 2.034 418 L HA -0.331 4.009 4.340 -0.000 0.000 0.217 418 L C 1.267 178.176 176.870 0.066 0.000 1.077 418 L CA 2.084 56.979 54.840 0.091 0.000 0.769 418 L CB -0.276 41.837 42.059 0.090 0.000 0.890 418 L HN 0.480 nan 8.230 nan 0.000 0.435 419 D N -1.223 119.218 120.400 0.070 0.000 2.469 419 D HA 0.201 4.841 4.640 -0.000 0.000 0.213 419 D C 0.552 176.870 176.300 0.030 0.000 1.135 419 D CA -0.116 53.912 54.000 0.046 0.000 0.834 419 D CB 0.706 41.538 40.800 0.054 0.000 1.009 419 D HN 0.262 nan 8.370 nan 0.000 0.507 420 L N 1.112 122.351 121.223 0.028 0.000 2.452 420 L HA 0.245 4.585 4.340 -0.000 0.000 0.267 420 L C 0.608 177.489 176.870 0.018 0.000 1.188 420 L CA 0.168 55.018 54.840 0.017 0.000 0.821 420 L CB 0.542 42.611 42.059 0.016 0.000 1.102 420 L HN -0.308 nan 8.230 nan 0.000 0.470 421 K N 0.000 120.408 120.400 0.013 0.000 2.780 421 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 421 K CA 0.000 56.294 56.287 0.011 0.000 0.838 421 K CB 0.000 32.505 32.500 0.007 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543