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 2ihw_1_B 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 0.000 174.899 174.900 -0.002 0.000 0.946 188 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 189 K N 0.738 121.137 120.400 -0.002 0.000 2.350 189 K HA 0.512 4.832 4.320 0.000 0.000 0.241 189 K C -1.430 175.169 176.600 -0.002 0.000 0.994 189 K CA -0.832 55.454 56.287 -0.002 0.000 0.839 189 K CB 1.734 34.233 32.500 -0.001 0.000 1.244 189 K HN -0.066 nan 8.250 nan 0.000 0.443 190 D N 1.726 122.125 120.400 -0.002 0.000 2.343 190 D HA 0.136 4.776 4.640 0.000 0.000 0.255 190 D C -0.030 176.269 176.300 -0.002 0.000 1.187 190 D CA 0.143 54.141 54.000 -0.003 0.000 0.875 190 D CB 0.720 41.518 40.800 -0.003 0.000 1.136 190 D HN 0.110 nan 8.370 nan 0.000 0.469 191 R N 1.386 121.884 120.500 -0.003 0.000 2.346 191 R HA 0.397 4.738 4.340 0.000 0.000 0.311 191 R C -0.674 175.625 176.300 -0.002 0.000 0.983 191 R CA -0.422 55.677 56.100 -0.001 0.000 0.880 191 R CB 1.002 31.302 30.300 -0.001 0.000 1.100 191 R HN 0.278 nan 8.270 nan 0.000 0.453 192 T N 3.590 118.144 114.554 0.000 0.000 2.797 192 T HA 0.348 4.698 4.350 0.000 0.000 0.279 192 T C -0.899 173.804 174.700 0.004 0.000 0.991 192 T CA -0.655 61.446 62.100 0.001 0.000 0.979 192 T CB 1.432 70.301 68.868 0.002 0.000 0.943 192 T HN 0.499 nan 8.240 nan 0.000 0.444 193 E N 2.428 122.631 120.200 0.005 0.000 2.292 193 E HA 0.379 4.730 4.350 0.000 0.000 0.272 193 E C -2.534 174.076 176.600 0.016 0.000 0.881 193 E CA -1.952 54.455 56.400 0.011 0.000 0.754 193 E CB 1.670 31.376 29.700 0.011 0.000 1.201 193 E HN 0.386 nan 8.360 nan 0.000 0.425 194 P HA -0.007 nan 4.420 nan 0.000 0.265 194 P C -0.788 176.541 177.300 0.048 0.000 1.187 194 P CA -0.160 62.959 63.100 0.032 0.000 0.766 194 P CB 0.406 32.126 31.700 0.033 0.000 0.820 195 V N 4.395 124.340 119.914 0.052 0.000 2.387 195 V HA 0.106 4.226 4.120 0.000 0.000 0.260 195 V C 0.720 176.879 176.094 0.107 0.000 1.054 195 V CA 0.237 62.589 62.300 0.087 0.000 0.967 195 V CB -0.415 31.450 31.823 0.069 0.000 1.036 195 V HN 0.471 nan 8.190 nan 0.000 0.481 196 K N 3.104 123.596 120.400 0.154 0.000 2.208 196 K HA 0.707 5.027 4.320 0.000 0.000 0.247 196 K C 1.019 177.665 176.600 0.077 0.000 0.953 196 K CA 0.169 56.516 56.287 0.100 0.000 0.837 196 K CB 1.897 34.447 32.500 0.084 0.000 1.131 196 K HN 0.761 nan 8.250 nan 0.000 0.431 197 G N 2.144 110.958 108.800 0.024 0.000 2.602 197 G HA2 -0.394 3.567 3.960 0.000 0.000 0.310 197 G HA3 -0.394 3.567 3.960 0.000 0.000 0.310 197 G C 0.729 175.608 174.900 -0.035 0.000 1.183 197 G CA 0.740 45.831 45.100 -0.014 0.000 0.979 197 G HN 0.648 nan 8.290 nan 0.000 0.545 198 F N 1.537 121.376 119.950 -0.184 0.000 2.216 198 F HA -0.014 4.514 4.527 0.001 0.000 0.300 198 F C 2.784 178.501 175.800 -0.138 0.000 1.085 198 F CA 2.468 60.362 58.000 -0.178 0.000 1.326 198 F CB -0.150 38.714 39.000 -0.227 0.000 1.027 198 F HN 0.535 nan 8.300 nan 0.000 0.497 199 H N -1.002 118.205 119.070 0.227 0.000 2.518 199 H HA -0.104 4.452 4.556 0.000 0.000 0.289 199 H C 2.014 177.392 175.328 0.083 0.000 1.051 199 H CA 0.777 56.910 56.048 0.140 0.000 1.280 199 H CB -0.100 29.715 29.762 0.088 0.000 1.380 199 H HN 0.157 nan 8.280 nan 0.000 0.566 200 K N 0.519 120.993 120.400 0.123 0.000 2.209 200 K HA -0.073 4.247 4.320 0.000 0.000 0.204 200 K C 2.251 178.871 176.600 0.033 0.000 1.048 200 K CA 0.899 57.220 56.287 0.056 0.000 0.940 200 K CB 0.016 32.520 32.500 0.005 0.000 0.729 200 K HN 0.322 nan 8.250 nan 0.000 0.451 201 A N 0.774 123.609 122.820 0.024 0.000 1.975 201 A HA -0.041 4.279 4.320 0.000 0.000 0.215 201 A C 1.988 179.601 177.584 0.048 0.000 1.170 201 A CA 0.588 52.624 52.037 -0.001 0.000 0.656 201 A CB -0.201 18.758 19.000 -0.069 0.000 0.821 201 A HN 0.185 nan 8.150 nan 0.000 0.449 202 M N -0.175 119.483 119.600 0.097 0.000 2.132 202 M HA -0.128 4.352 4.480 0.000 0.000 0.263 202 M C 1.966 178.302 176.300 0.059 0.000 1.065 202 M CA 1.572 56.926 55.300 0.090 0.000 1.122 202 M CB -0.251 32.419 32.600 0.116 0.000 1.365 202 M HN 0.265 nan 8.290 nan 0.000 0.411 203 V N 1.003 120.951 119.914 0.058 0.000 2.231 203 V HA -0.370 3.750 4.120 0.000 0.000 0.250 203 V C 2.244 178.354 176.094 0.027 0.000 1.058 203 V CA 2.544 64.866 62.300 0.038 0.000 1.022 203 V CB -1.109 30.736 31.823 0.038 0.000 0.640 203 V HN 0.561 nan 8.190 nan 0.000 0.445 204 K N -0.384 120.030 120.400 0.023 0.000 2.097 204 K HA -0.170 4.150 4.320 0.000 0.000 0.206 204 K C 2.100 178.711 176.600 0.018 0.000 1.049 204 K CA 1.997 58.292 56.287 0.014 0.000 0.933 204 K CB -0.388 32.114 32.500 0.002 0.000 0.717 204 K HN 0.472 nan 8.250 nan 0.000 0.442 205 T N 1.089 115.658 114.554 0.025 0.000 2.770 205 T HA -0.052 4.299 4.350 0.000 0.000 0.263 205 T C 1.760 176.479 174.700 0.032 0.000 1.039 205 T CA 1.350 63.467 62.100 0.029 0.000 1.142 205 T CB -0.031 68.860 68.868 0.038 0.000 0.868 205 T HN 0.169 nan 8.240 nan 0.000 0.435 206 M N 1.198 120.816 119.600 0.031 0.000 2.132 206 M HA 0.021 4.501 4.480 0.000 0.000 0.263 206 M C 2.643 178.957 176.300 0.022 0.000 1.065 206 M CA 1.150 56.466 55.300 0.026 0.000 1.122 206 M CB -1.450 31.161 32.600 0.018 0.000 1.365 206 M HN 0.128 nan 8.290 nan 0.000 0.411 207 S N 1.152 116.863 115.700 0.019 0.000 2.387 207 S HA -0.118 4.353 4.470 0.000 0.000 0.230 207 S C 2.052 176.666 174.600 0.022 0.000 1.035 207 S CA 1.432 59.642 58.200 0.017 0.000 1.014 207 S CB -0.381 62.827 63.200 0.013 0.000 0.836 207 S HN 0.582 nan 8.310 nan 0.000 0.466 208 A N 1.037 123.871 122.820 0.024 0.000 2.015 208 A HA 0.191 4.512 4.320 0.000 0.000 0.219 208 A C 2.220 179.829 177.584 0.041 0.000 1.163 208 A CA 1.471 53.524 52.037 0.026 0.000 0.646 208 A CB -0.735 18.277 19.000 0.021 0.000 0.806 208 A HN 0.518 nan 8.150 nan 0.000 0.448 209 A N -0.348 122.506 122.820 0.056 0.000 2.119 209 A HA 0.157 4.477 4.320 0.000 0.000 0.217 209 A C 1.913 179.571 177.584 0.124 0.000 1.153 209 A CA 0.830 52.931 52.037 0.106 0.000 0.692 209 A CB -0.540 18.544 19.000 0.141 0.000 0.799 209 A HN 0.477 nan 8.150 nan 0.000 0.458 210 L N -0.847 120.416 121.223 0.067 0.000 2.187 210 L HA -0.198 4.142 4.340 0.000 0.000 0.213 210 L C 1.947 178.856 176.870 0.066 0.000 1.100 210 L CA 1.419 56.292 54.840 0.055 0.000 0.765 210 L CB -0.375 41.700 42.059 0.027 0.000 0.904 210 L HN 0.311 nan 8.230 nan 0.000 0.437 211 K N 0.085 120.519 120.400 0.056 0.000 2.525 211 K HA 0.131 4.451 4.320 0.000 0.000 0.192 211 K C 0.160 176.790 176.600 0.050 0.000 1.029 211 K CA 0.403 56.716 56.287 0.043 0.000 1.029 211 K CB 0.025 32.539 32.500 0.025 0.000 0.814 211 K HN 0.275 nan 8.250 nan 0.000 0.503 212 I N 2.245 122.867 120.570 0.087 0.000 2.339 212 I HA 0.198 4.369 4.170 0.000 0.000 0.290 212 I C -2.440 173.753 176.117 0.126 0.000 0.994 212 I CA -2.828 58.501 61.300 0.048 0.000 1.191 212 I CB 1.430 39.393 38.000 -0.062 0.000 1.343 212 I HN -0.274 nan 8.210 nan 0.000 0.458 213 P HA 0.168 nan 4.420 nan 0.000 0.277 213 P C -0.959 176.441 177.300 0.167 0.000 1.354 213 P CA -0.195 62.988 63.100 0.138 0.000 0.891 213 P CB -0.076 31.679 31.700 0.091 0.000 1.058 214 H N 2.594 121.727 119.070 0.104 0.000 2.742 214 H HA 0.291 4.847 4.556 0.000 0.000 0.302 214 H C -0.434 175.013 175.328 0.198 0.000 1.069 214 H CA 0.170 56.288 56.048 0.117 0.000 1.446 214 H CB -0.090 29.705 29.762 0.056 0.000 1.462 214 H HN 0.302 nan 8.280 nan 0.000 0.499 215 F N 2.830 122.869 119.950 0.148 0.000 2.420 215 F HA 0.560 5.088 4.527 0.001 0.000 0.342 215 F C 0.346 176.222 175.800 0.127 0.000 1.113 215 F CA -0.807 57.283 58.000 0.149 0.000 1.059 215 F CB 1.143 40.186 39.000 0.072 0.000 1.128 215 F HN 0.526 nan 8.300 nan 0.000 0.475 216 G N 4.997 113.481 108.800 -0.526 0.000 2.379 216 G HA2 0.452 4.412 3.960 0.000 0.000 0.327 216 G HA3 0.452 4.412 3.960 0.000 0.000 0.327 216 G C -2.474 172.077 174.900 -0.581 0.000 1.145 216 G CA -0.528 44.360 45.100 -0.352 0.000 0.905 216 G HN 0.756 nan 8.290 nan 0.000 0.466 217 Y N 1.116 121.216 120.300 -0.333 0.000 2.421 217 Y HA 0.585 5.136 4.550 0.001 0.000 0.339 217 Y C -0.672 175.248 175.900 0.033 0.000 0.996 217 Y CA -1.225 56.763 58.100 -0.188 0.000 1.046 217 Y CB 1.478 39.918 38.460 -0.033 0.000 1.226 217 Y HN 0.661 nan 8.280 nan 0.000 0.445 218 C N 4.625 123.563 119.300 -0.603 0.000 2.779 218 C HA 0.767 5.227 4.460 0.000 0.000 0.314 218 C C -0.858 173.923 174.990 -0.348 0.000 1.231 218 C CA -0.393 58.429 59.018 -0.327 0.000 1.652 218 C CB 1.777 29.289 27.740 -0.379 0.000 2.198 218 C HN 0.930 nan 8.230 nan 0.000 0.483 219 D N -0.433 119.975 120.400 0.015 0.000 2.677 219 D HA 0.447 5.087 4.640 0.000 0.000 0.298 219 D C -1.509 174.889 176.300 0.165 0.000 1.250 219 D CA -0.301 53.748 54.000 0.081 0.000 0.888 219 D CB 1.711 42.599 40.800 0.146 0.000 1.397 219 D HN 0.795 nan 8.370 nan 0.000 0.461 220 E N -0.253 120.016 120.200 0.114 0.000 2.238 220 E HA 0.612 4.962 4.350 0.000 0.000 0.267 220 E C -1.492 175.139 176.600 0.052 0.000 0.887 220 E CA -0.947 55.481 56.400 0.046 0.000 0.769 220 E CB 2.398 32.112 29.700 0.024 0.000 1.187 220 E HN 0.093 nan 8.360 nan 0.000 0.416 221 V N 2.151 122.073 119.914 0.014 0.000 2.588 221 V HA 0.301 4.421 4.120 0.000 0.000 0.304 221 V C -1.419 174.648 176.094 -0.044 0.000 1.042 221 V CA -0.738 61.567 62.300 0.008 0.000 0.877 221 V CB 1.830 33.669 31.823 0.028 0.000 0.996 221 V HN 0.880 nan 8.190 nan 0.000 0.425 222 D N 5.463 125.835 120.400 -0.047 0.000 2.393 222 D HA 0.251 4.891 4.640 0.000 0.000 0.232 222 D C 0.496 176.750 176.300 -0.077 0.000 1.192 222 D CA 0.081 54.046 54.000 -0.059 0.000 0.882 222 D CB 0.947 41.720 40.800 -0.045 0.000 1.038 222 D HN 0.609 nan 8.370 nan 0.000 0.499 223 L N 3.346 124.518 121.223 -0.084 0.000 2.741 223 L HA 0.060 4.400 4.340 0.000 0.000 0.237 223 L C 1.705 178.533 176.870 -0.070 0.000 1.178 223 L CA -0.037 54.751 54.840 -0.088 0.000 0.973 223 L CB 0.066 42.053 42.059 -0.119 0.000 1.255 223 L HN 0.342 nan 8.230 nan 0.000 0.498 224 T N -0.757 113.760 114.554 -0.063 0.000 2.674 224 T HA -0.184 4.167 4.350 0.000 0.000 0.265 224 T C 1.769 176.443 174.700 -0.043 0.000 1.039 224 T CA 1.182 63.255 62.100 -0.046 0.000 1.150 224 T CB 0.042 68.884 68.868 -0.043 0.000 0.864 224 T HN 0.255 nan 8.240 nan 0.000 0.427 225 E N 0.786 120.951 120.200 -0.058 0.000 2.110 225 E HA -0.065 4.286 4.350 0.000 0.000 0.193 225 E C 2.170 178.724 176.600 -0.075 0.000 0.988 225 E CA 0.549 56.911 56.400 -0.063 0.000 0.804 225 E CB -0.344 29.310 29.700 -0.077 0.000 0.745 225 E HN 0.284 nan 8.360 nan 0.000 0.458 226 L N 0.709 121.880 121.223 -0.087 0.000 2.141 226 L HA -0.118 4.223 4.340 0.000 0.000 0.209 226 L C 2.286 179.134 176.870 -0.035 0.000 1.094 226 L CA 0.971 55.737 54.840 -0.124 0.000 0.763 226 L CB -0.510 41.482 42.059 -0.112 0.000 0.908 226 L HN -0.013 nan 8.230 nan 0.000 0.437 227 V N 0.264 120.213 119.914 0.058 0.000 2.358 227 V HA -0.287 3.834 4.120 0.000 0.000 0.246 227 V C 2.626 178.744 176.094 0.040 0.000 1.047 227 V CA 1.944 64.338 62.300 0.157 0.000 1.035 227 V CB -0.553 31.337 31.823 0.111 0.000 0.658 227 V HN 0.458 nan 8.190 nan 0.000 0.452 228 K N -0.214 120.183 120.400 -0.006 0.000 2.057 228 K HA -0.194 4.126 4.320 0.000 0.000 0.206 228 K C 2.193 178.764 176.600 -0.048 0.000 1.050 228 K CA 1.566 57.839 56.287 -0.024 0.000 0.935 228 K CB -0.219 32.266 32.500 -0.024 0.000 0.715 228 K HN 0.321 nan 8.250 nan 0.000 0.439 229 L N 1.778 122.953 121.223 -0.079 0.000 2.042 229 L HA -0.156 4.184 4.340 0.000 0.000 0.210 229 L C 2.563 179.360 176.870 -0.122 0.000 1.076 229 L CA 1.612 56.391 54.840 -0.102 0.000 0.749 229 L CB -0.419 41.547 42.059 -0.155 0.000 0.893 229 L HN 0.161 nan 8.230 nan 0.000 0.432 230 R N -0.817 119.563 120.500 -0.201 0.000 2.096 230 R HA -0.153 4.188 4.340 0.000 0.000 0.235 230 R C 2.080 178.319 176.300 -0.102 0.000 1.127 230 R CA 1.279 57.258 56.100 -0.202 0.000 0.968 230 R CB -0.118 29.934 30.300 -0.414 0.000 0.861 230 R HN 0.389 nan 8.270 nan 0.000 0.440 231 E N 0.946 121.101 120.200 -0.074 0.000 2.085 231 E HA -0.221 4.129 4.350 0.000 0.000 0.194 231 E C 1.745 178.325 176.600 -0.033 0.000 0.994 231 E CA 1.839 58.210 56.400 -0.048 0.000 0.801 231 E CB -0.083 29.597 29.700 -0.032 0.000 0.743 231 E HN 0.658 nan 8.360 nan 0.000 0.453 232 E N 0.336 120.522 120.200 -0.024 0.000 2.216 232 E HA -0.039 4.311 4.350 0.000 0.000 0.192 232 E C 2.264 178.868 176.600 0.006 0.000 0.988 232 E CA 0.428 56.822 56.400 -0.010 0.000 0.834 232 E CB -0.176 29.520 29.700 -0.007 0.000 0.772 232 E HN 0.211 nan 8.360 nan 0.000 0.479 233 L N 0.947 122.183 121.223 0.021 0.000 2.209 233 L HA -0.004 4.336 4.340 0.000 0.000 0.207 233 L C 2.371 179.274 176.870 0.055 0.000 1.094 233 L CA 0.515 55.387 54.840 0.053 0.000 0.790 233 L CB -0.313 41.815 42.059 0.116 0.000 0.932 233 L HN 0.048 nan 8.230 nan 0.000 0.447 234 K N 0.571 120.990 120.400 0.032 0.000 2.052 234 K HA -0.217 4.103 4.320 0.000 0.000 0.215 234 K C -0.329 176.313 176.600 0.070 0.000 1.053 234 K CA 2.061 58.368 56.287 0.033 0.000 0.934 234 K CB -1.353 31.134 32.500 -0.021 0.000 0.717 234 K HN 0.325 nan 8.250 nan 0.000 0.450 235 P HA -0.128 nan 4.420 nan 0.000 0.218 235 P C 1.474 178.854 177.300 0.133 0.000 1.149 235 P CA 1.212 64.355 63.100 0.070 0.000 0.817 235 P CB -0.146 31.560 31.700 0.011 0.000 0.785 236 I N 0.039 120.654 120.570 0.074 0.000 2.353 236 I HA -0.120 4.050 4.170 0.000 0.000 0.248 236 I C 2.407 178.542 176.117 0.031 0.000 1.119 236 I CA 1.485 62.804 61.300 0.032 0.000 1.417 236 I CB -1.692 36.302 38.000 -0.010 0.000 1.078 236 I HN -0.067 nan 8.210 nan 0.000 0.421 237 A N 0.345 123.218 122.820 0.088 0.000 2.016 237 A HA -0.168 4.152 4.320 0.000 0.000 0.217 237 A C 2.217 179.903 177.584 0.170 0.000 1.162 237 A CA 0.665 52.788 52.037 0.143 0.000 0.662 237 A CB -0.756 18.359 19.000 0.192 0.000 0.812 237 A HN 0.410 nan 8.150 nan 0.000 0.450 238 F N 0.863 120.831 119.950 0.029 0.000 2.187 238 F HA 0.105 4.632 4.527 0.000 0.000 0.295 238 F C 2.394 178.202 175.800 0.014 0.000 1.091 238 F CA 1.071 59.084 58.000 0.022 0.000 1.308 238 F CB -0.275 38.730 39.000 0.008 0.000 1.030 238 F HN 0.230 nan 8.300 nan 0.000 0.487 239 A N 1.191 124.089 122.820 0.130 0.000 1.892 239 A HA -0.215 4.105 4.320 0.000 0.000 0.218 239 A C 2.232 179.761 177.584 -0.092 0.000 1.188 239 A CA 1.721 53.755 52.037 -0.005 0.000 0.631 239 A CB -0.788 18.244 19.000 0.053 0.000 0.822 239 A HN 0.455 nan 8.150 nan 0.000 0.447 240 R N -1.323 119.145 120.500 -0.053 0.000 2.323 240 R HA 0.087 4.427 4.340 0.000 0.000 0.198 240 R C 1.365 177.668 176.300 0.004 0.000 0.988 240 R CA 0.675 56.750 56.100 -0.042 0.000 1.041 240 R CB -0.280 29.965 30.300 -0.093 0.000 0.926 240 R HN 0.811 nan 8.270 nan 0.000 0.476 241 G N 0.710 109.460 108.800 -0.083 0.000 2.176 241 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 241 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 241 G C 0.179 175.067 174.900 -0.020 0.000 0.979 241 G CA -0.252 44.786 45.100 -0.103 0.000 0.641 241 G HN 0.143 nan 8.290 nan 0.000 0.530 242 I N 0.883 121.503 120.570 0.083 0.000 2.577 242 I HA 0.418 4.589 4.170 0.000 0.000 0.300 242 I C 0.683 176.851 176.117 0.085 0.000 0.990 242 I CA -1.074 60.276 61.300 0.083 0.000 1.283 242 I CB 1.423 39.505 38.000 0.137 0.000 1.411 242 I HN 0.044 nan 8.210 nan 0.000 0.515 243 K N 4.420 124.847 120.400 0.046 0.000 2.211 243 K HA 0.432 4.752 4.320 0.000 0.000 0.275 243 K C -0.906 175.703 176.600 0.016 0.000 1.024 243 K CA -0.673 55.646 56.287 0.054 0.000 0.887 243 K CB 1.387 33.912 32.500 0.041 0.000 1.084 243 K HN 0.220 nan 8.250 nan 0.000 0.463 244 L N 3.125 124.357 121.223 0.016 0.000 2.280 244 L HA 0.266 4.606 4.340 0.000 0.000 0.287 244 L C -0.085 176.731 176.870 -0.090 0.000 1.023 244 L CA 0.258 55.083 54.840 -0.024 0.000 0.819 244 L CB 1.024 43.100 42.059 0.029 0.000 1.212 244 L HN 0.806 nan 8.230 nan 0.000 0.420 245 S N 3.303 118.939 115.700 -0.106 0.000 2.694 245 S HA 0.493 4.963 4.470 0.000 0.000 0.286 245 S C 0.759 175.231 174.600 -0.213 0.000 1.080 245 S CA -0.360 57.742 58.200 -0.163 0.000 0.953 245 S CB 0.297 63.490 63.200 -0.011 0.000 1.313 245 S HN 0.377 nan 8.310 nan 0.000 0.555 246 F N 0.215 120.129 119.950 -0.060 0.000 2.582 246 F HA 0.278 4.805 4.527 0.000 0.000 0.290 246 F C 2.476 177.887 175.800 -0.649 0.000 1.115 246 F CA -0.073 57.748 58.000 -0.298 0.000 1.445 246 F CB -0.321 38.346 39.000 -0.555 0.000 1.126 246 F HN 0.234 nan 8.300 nan 0.000 0.574 247 M N 0.594 120.084 119.600 -0.184 0.000 2.113 247 M HA -0.199 4.281 4.480 0.000 0.000 0.255 247 M C -0.505 175.785 176.300 -0.016 0.000 1.073 247 M CA 2.197 57.496 55.300 -0.002 0.000 1.091 247 M CB -2.433 30.245 32.600 0.131 0.000 1.309 247 M HN -0.048 nan 8.290 nan 0.000 0.407 248 P HA -0.152 nan 4.420 nan 0.000 0.216 248 P C 1.477 178.622 177.300 -0.260 0.000 1.150 248 P CA 1.416 64.356 63.100 -0.267 0.000 0.843 248 P CB -0.299 31.088 31.700 -0.522 0.000 0.787 249 F N -2.459 117.432 119.950 -0.098 0.000 2.163 249 F HA -0.084 4.443 4.527 0.000 0.000 0.297 249 F C 2.103 177.995 175.800 0.153 0.000 1.094 249 F CA 0.910 58.890 58.000 -0.032 0.000 1.290 249 F CB -1.381 37.561 39.000 -0.096 0.000 1.017 249 F HN -0.174 nan 8.300 nan 0.000 0.483 250 F N 0.097 120.288 119.950 0.402 0.000 2.134 250 F HA -0.147 4.380 4.527 0.000 0.000 0.299 250 F C 2.152 178.278 175.800 0.544 0.000 1.097 250 F CA 0.684 58.977 58.000 0.489 0.000 1.264 250 F CB -1.515 37.822 39.000 0.562 0.000 1.001 250 F HN -0.073 nan 8.300 nan 0.000 0.479 251 L N -0.112 121.434 121.223 0.538 0.000 2.027 251 L HA -0.178 4.162 4.340 0.000 0.000 0.206 251 L C 2.473 179.534 176.870 0.318 0.000 1.074 251 L CA 1.583 56.664 54.840 0.403 0.000 0.745 251 L CB -0.844 41.369 42.059 0.257 0.000 0.898 251 L HN -0.069 nan 8.230 nan 0.000 0.433 252 K N -0.154 120.374 120.400 0.215 0.000 2.057 252 K HA -0.096 4.224 4.320 0.000 0.000 0.207 252 K C 2.037 178.737 176.600 0.167 0.000 1.049 252 K CA 1.540 57.910 56.287 0.140 0.000 0.931 252 K CB -0.490 32.036 32.500 0.045 0.000 0.714 252 K HN 0.267 nan 8.250 nan 0.000 0.440 253 A N 0.365 123.335 122.820 0.251 0.000 1.898 253 A HA -0.027 4.294 4.320 0.000 0.000 0.216 253 A C 2.347 180.262 177.584 0.552 0.000 1.181 253 A CA 1.916 54.113 52.037 0.266 0.000 0.620 253 A CB -1.023 18.038 19.000 0.102 0.000 0.819 253 A HN 0.383 nan 8.150 nan 0.000 0.442 254 A N -0.402 122.866 122.820 0.747 0.000 1.892 254 A HA -0.184 4.137 4.320 0.000 0.000 0.218 254 A C 2.533 180.281 177.584 0.272 0.000 1.188 254 A CA 2.477 54.857 52.037 0.571 0.000 0.631 254 A CB -1.072 18.224 19.000 0.494 0.000 0.822 254 A HN 0.692 nan 8.150 nan 0.000 0.447 255 S N -0.589 115.245 115.700 0.223 0.000 2.368 255 S HA -0.089 4.381 4.470 0.000 0.000 0.225 255 S C 1.979 176.733 174.600 0.258 0.000 1.030 255 S CA 1.381 59.706 58.200 0.207 0.000 0.999 255 S CB -0.516 62.895 63.200 0.352 0.000 0.844 255 S HN 0.475 nan 8.310 nan 0.000 0.459 256 L N 0.892 122.240 121.223 0.208 0.000 2.079 256 L HA -0.042 4.298 4.340 0.000 0.000 0.210 256 L C 2.814 179.884 176.870 0.334 0.000 1.081 256 L CA 1.254 56.194 54.840 0.168 0.000 0.752 256 L CB -1.020 40.947 42.059 -0.153 0.000 0.896 256 L HN 0.537 nan 8.230 nan 0.000 0.433 257 G N -0.010 109.037 108.800 0.412 0.000 2.418 257 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 257 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 257 G C 1.546 176.758 174.900 0.521 0.000 1.158 257 G CA 0.439 45.816 45.100 0.462 0.000 0.771 257 G HN 0.288 nan 8.290 nan 0.000 0.545 258 L N 0.172 121.589 121.223 0.323 0.000 2.362 258 L HA 0.094 4.434 4.340 0.000 0.000 0.219 258 L C 2.672 179.619 176.870 0.128 0.000 1.134 258 L CA 0.005 54.879 54.840 0.056 0.000 0.807 258 L CB -0.305 41.459 42.059 -0.491 0.000 0.927 258 L HN 0.169 nan 8.230 nan 0.000 0.447 259 L N -0.442 120.912 121.223 0.220 0.000 2.079 259 L HA -0.219 4.121 4.340 0.000 0.000 0.210 259 L C 2.589 179.465 176.870 0.011 0.000 1.081 259 L CA 1.308 56.240 54.840 0.153 0.000 0.752 259 L CB -0.424 41.715 42.059 0.135 0.000 0.896 259 L HN 0.430 nan 8.230 nan 0.000 0.433 260 Q N -1.114 118.641 119.800 -0.076 0.000 2.376 260 Q HA 0.060 4.400 4.340 0.000 0.000 0.206 260 Q C 0.037 175.572 176.000 -0.775 0.000 0.921 260 Q CA 0.582 56.127 55.803 -0.430 0.000 0.911 260 Q CB 0.404 28.769 28.738 -0.622 0.000 1.032 260 Q HN 0.391 nan 8.270 nan 0.000 0.510 261 F N 2.108 122.117 119.950 0.098 0.000 2.530 261 F HA 0.310 4.837 4.527 0.000 0.000 0.318 261 F C -1.692 174.117 175.800 0.015 0.000 1.356 261 F CA -2.430 55.597 58.000 0.045 0.000 1.135 261 F CB 0.993 40.014 39.000 0.037 0.000 1.315 261 F HN -0.087 nan 8.300 nan 0.000 0.549 262 P HA -0.164 nan 4.420 nan 0.000 0.222 262 P C 1.982 179.436 177.300 0.257 0.000 1.147 262 P CA 1.165 64.366 63.100 0.168 0.000 0.790 262 P CB 0.616 32.400 31.700 0.141 0.000 0.780 263 I N -0.745 120.008 120.570 0.306 0.000 2.657 263 I HA -0.176 3.994 4.170 0.000 0.000 0.261 263 I C 1.889 177.981 176.117 -0.041 0.000 1.212 263 I CA 0.852 62.239 61.300 0.145 0.000 1.453 263 I CB -0.118 37.980 38.000 0.163 0.000 1.092 263 I HN -0.131 nan 8.210 nan 0.000 0.452 264 L N -0.123 121.068 121.223 -0.052 0.000 2.418 264 L HA -0.045 4.295 4.340 0.000 0.000 0.218 264 L C 0.833 177.688 176.870 -0.025 0.000 1.125 264 L CA 0.457 55.221 54.840 -0.127 0.000 0.835 264 L CB -0.338 41.505 42.059 -0.360 0.000 0.953 264 L HN 0.186 nan 8.230 nan 0.000 0.454 265 N N 0.703 119.380 118.700 -0.038 0.000 3.025 265 N HA 0.406 5.147 4.740 0.000 0.000 0.315 265 N C -0.532 174.992 175.510 0.022 0.000 1.511 265 N CA -0.082 52.972 53.050 0.006 0.000 1.097 265 N CB 0.425 38.879 38.487 -0.055 0.000 1.395 265 N HN 0.166 nan 8.380 nan 0.000 0.511 266 A N -0.498 122.297 122.820 -0.042 0.000 2.483 266 A HA 0.849 5.169 4.320 0.000 0.000 0.286 266 A C -0.625 176.901 177.584 -0.097 0.000 1.207 266 A CA -0.587 51.377 52.037 -0.121 0.000 0.764 266 A CB 1.415 20.192 19.000 -0.371 0.000 1.341 266 A HN 0.237 nan 8.150 nan 0.000 0.428 267 S N -1.559 114.073 115.700 -0.113 0.000 2.632 267 S HA 0.772 5.242 4.470 0.000 0.000 0.289 267 S C -0.748 173.792 174.600 -0.100 0.000 1.115 267 S CA -0.083 58.069 58.200 -0.080 0.000 0.889 267 S CB 1.737 64.914 63.200 -0.038 0.000 1.116 267 S HN 1.662 nan 8.310 nan 0.000 0.486 268 V N -0.143 119.727 119.914 -0.072 0.000 3.040 268 V HA 0.770 4.890 4.120 0.000 0.000 0.312 268 V C -0.809 175.263 176.094 -0.038 0.000 1.115 268 V CA -1.140 61.122 62.300 -0.063 0.000 0.998 268 V CB 1.711 33.493 31.823 -0.068 0.000 1.042 268 V HN 0.866 nan 8.190 nan 0.000 0.433 269 D N 0.575 120.957 120.400 -0.029 0.000 2.507 269 D HA 0.262 4.902 4.640 0.000 0.000 0.280 269 D C 1.047 177.339 176.300 -0.014 0.000 1.219 269 D CA -0.196 53.794 54.000 -0.017 0.000 1.085 269 D CB 0.403 41.196 40.800 -0.012 0.000 1.134 269 D HN 0.599 nan 8.370 nan 0.000 0.583 270 E N -0.405 119.790 120.200 -0.009 0.000 2.065 270 E HA -0.240 4.111 4.350 0.000 0.000 0.201 270 E C 0.377 176.974 176.600 -0.006 0.000 1.016 270 E CA 1.852 58.249 56.400 -0.006 0.000 0.818 270 E CB -0.397 29.301 29.700 -0.003 0.000 0.749 270 E HN 0.511 nan 8.360 nan 0.000 0.453 271 N N -1.631 117.064 118.700 -0.007 0.000 2.328 271 N HA 0.137 4.878 4.740 0.000 0.000 0.247 271 N C -1.064 174.440 175.510 -0.011 0.000 1.165 271 N CA 0.430 53.475 53.050 -0.007 0.000 0.873 271 N CB 0.510 38.995 38.487 -0.005 0.000 1.125 271 N HN 0.166 nan 8.380 nan 0.000 0.513 272 C N 1.156 120.447 119.300 -0.016 0.000 4.354 272 C HA -0.146 4.314 4.460 0.000 0.000 0.307 272 C C 1.468 176.447 174.990 -0.017 0.000 1.318 272 C CA 0.340 59.346 59.018 -0.022 0.000 2.060 272 C CB -1.453 26.274 27.740 -0.021 0.000 1.283 272 C HN 0.503 nan 8.230 nan 0.000 0.723 273 Q N 0.028 119.819 119.800 -0.014 0.000 2.349 273 Q HA 0.208 4.548 4.340 0.000 0.000 0.209 273 Q C 0.584 176.579 176.000 -0.008 0.000 0.920 273 Q CA 0.961 56.759 55.803 -0.008 0.000 0.901 273 Q CB 0.207 28.942 28.738 -0.005 0.000 1.021 273 Q HN 0.861 nan 8.270 nan 0.000 0.519 274 N N 0.431 119.123 118.700 -0.014 0.000 2.310 274 N HA 0.318 5.058 4.740 0.000 0.000 0.292 274 N C -1.265 174.224 175.510 -0.034 0.000 1.049 274 N CA -0.244 52.800 53.050 -0.011 0.000 0.849 274 N CB 2.683 41.169 38.487 -0.001 0.000 1.532 274 N HN 0.060 nan 8.380 nan 0.000 0.479 275 I N 1.349 121.890 120.570 -0.049 0.000 2.359 275 I HA 0.302 4.472 4.170 0.000 0.000 0.294 275 I C -0.536 175.525 176.117 -0.093 0.000 0.987 275 I CA -0.114 61.108 61.300 -0.130 0.000 1.225 275 I CB 1.120 38.963 38.000 -0.262 0.000 1.366 275 I HN 0.310 nan 8.210 nan 0.000 0.466 276 T N 7.394 121.891 114.554 -0.096 0.000 2.743 276 T HA 0.353 4.703 4.350 0.000 0.000 0.292 276 T C -0.764 173.907 174.700 -0.049 0.000 0.972 276 T CA 0.005 62.097 62.100 -0.014 0.000 0.967 276 T CB 0.048 68.922 68.868 0.010 0.000 0.926 276 T HN 0.290 nan 8.240 nan 0.000 0.459 277 Y N 3.437 123.746 120.300 0.016 0.000 2.393 277 Y HA 0.277 4.827 4.550 -0.000 0.000 0.338 277 Y C 1.100 177.019 175.900 0.033 0.000 1.029 277 Y CA -0.608 57.505 58.100 0.022 0.000 1.239 277 Y CB 0.678 39.149 38.460 0.018 0.000 1.170 277 Y HN 0.215 nan 8.280 nan 0.000 0.515 278 K N 2.575 123.080 120.400 0.175 0.000 2.183 278 K HA 0.468 4.788 4.320 0.000 0.000 0.274 278 K C 0.467 177.161 176.600 0.157 0.000 1.009 278 K CA -0.187 56.182 56.287 0.137 0.000 0.888 278 K CB 1.828 34.394 32.500 0.110 0.000 1.078 278 K HN 0.774 nan 8.250 nan 0.000 0.459 279 A N 2.554 125.441 122.820 0.112 0.000 1.930 279 A HA -0.010 4.310 4.320 0.000 0.000 0.215 279 A C 0.768 178.390 177.584 0.062 0.000 1.176 279 A CA 0.821 52.907 52.037 0.081 0.000 0.632 279 A CB 0.044 19.064 19.000 0.033 0.000 0.819 279 A HN 0.613 nan 8.150 nan 0.000 0.445 280 S N 0.296 116.042 115.700 0.076 0.000 2.565 280 S HA 0.287 4.757 4.470 0.000 0.000 0.276 280 S C -0.453 174.270 174.600 0.205 0.000 1.326 280 S CA -0.299 57.934 58.200 0.055 0.000 1.045 280 S CB 0.113 63.349 63.200 0.059 0.000 0.918 280 S HN 0.555 nan 8.310 nan 0.000 0.505 281 H N 2.412 121.507 119.070 0.042 0.000 2.818 281 H HA 0.203 4.759 4.556 0.000 0.000 0.269 281 H C -0.325 175.045 175.328 0.070 0.000 1.277 281 H CA -0.390 55.687 56.048 0.048 0.000 1.290 281 H CB -0.087 29.694 29.762 0.033 0.000 1.479 281 H HN 0.575 nan 8.280 nan 0.000 0.507 282 N N 4.799 123.621 118.700 0.203 0.000 2.678 282 N HA 0.190 4.930 4.740 0.000 0.000 0.231 282 N C -0.546 175.071 175.510 0.177 0.000 1.038 282 N CA -0.288 52.856 53.050 0.156 0.000 0.932 282 N CB 1.156 39.713 38.487 0.118 0.000 1.176 282 N HN 0.407 nan 8.380 nan 0.000 0.511 283 I N 1.496 122.183 120.570 0.195 0.000 2.325 283 I HA 0.220 4.390 4.170 0.000 0.000 0.291 283 I C 1.199 177.438 176.117 0.202 0.000 1.019 283 I CA -0.607 60.844 61.300 0.251 0.000 1.302 283 I CB 0.958 39.135 38.000 0.295 0.000 1.401 283 I HN 0.387 nan 8.210 nan 0.000 0.485 284 G N 7.456 116.369 108.800 0.187 0.000 2.444 284 G HA2 0.516 4.476 3.960 0.000 0.000 0.268 284 G HA3 0.516 4.476 3.960 0.000 0.000 0.268 284 G C -0.345 174.634 174.900 0.132 0.000 1.203 284 G CA -0.414 44.764 45.100 0.130 0.000 0.835 284 G HN 0.439 nan 8.290 nan 0.000 0.543 285 I N 1.466 122.101 120.570 0.107 0.000 2.418 285 I HA 0.367 4.538 4.170 0.000 0.000 0.287 285 I C 0.565 176.728 176.117 0.076 0.000 1.008 285 I CA -0.924 60.439 61.300 0.104 0.000 1.104 285 I CB 1.162 39.223 38.000 0.102 0.000 1.264 285 I HN 0.553 nan 8.210 nan 0.000 0.438 286 A N 8.150 131.009 122.820 0.065 0.000 2.388 286 A HA 0.801 5.121 4.320 0.000 0.000 0.257 286 A C -0.136 177.474 177.584 0.044 0.000 1.095 286 A CA -0.110 51.956 52.037 0.048 0.000 0.791 286 A CB 0.540 19.560 19.000 0.034 0.000 1.029 286 A HN 0.765 nan 8.150 nan 0.000 0.489 287 M N 1.575 121.197 119.600 0.036 0.000 2.531 287 M HA 0.392 4.872 4.480 0.000 0.000 0.286 287 M C -1.498 174.811 176.300 0.015 0.000 1.232 287 M CA -0.633 54.682 55.300 0.025 0.000 0.877 287 M CB 2.430 35.041 32.600 0.019 0.000 1.726 287 M HN 0.533 nan 8.290 nan 0.000 0.463 288 D N 0.880 121.284 120.400 0.008 0.000 2.198 288 D HA 0.620 5.260 4.640 0.000 0.000 0.247 288 D C -0.825 175.463 176.300 -0.020 0.000 1.010 288 D CA -0.067 53.932 54.000 -0.002 0.000 0.880 288 D CB 2.375 43.178 40.800 0.005 0.000 1.209 288 D HN 0.465 nan 8.370 nan 0.000 0.451 289 T N 0.154 114.682 114.554 -0.043 0.000 2.864 289 T HA 0.126 4.476 4.350 0.000 0.000 0.289 289 T C 1.129 175.794 174.700 -0.058 0.000 1.082 289 T CA -0.552 61.505 62.100 -0.072 0.000 1.009 289 T CB 2.212 70.995 68.868 -0.143 0.000 1.234 289 T HN 0.294 nan 8.240 nan 0.000 0.526 290 E N 0.154 120.318 120.200 -0.060 0.000 2.171 290 E HA -0.172 4.178 4.350 0.000 0.000 0.197 290 E C 1.226 177.824 176.600 -0.003 0.000 0.997 290 E CA 1.416 57.801 56.400 -0.025 0.000 0.810 290 E CB 0.137 29.822 29.700 -0.026 0.000 0.738 290 E HN 0.447 nan 8.360 nan 0.000 0.467 291 Q N -0.776 118.946 119.800 -0.130 0.000 2.365 291 Q HA 0.183 4.523 4.340 0.000 0.000 0.203 291 Q C 0.533 176.452 176.000 -0.136 0.000 0.929 291 Q CA 0.199 55.852 55.803 -0.249 0.000 0.948 291 Q CB 1.193 29.558 28.738 -0.622 0.000 1.043 291 Q HN 0.290 nan 8.270 nan 0.000 0.505 292 G N 0.942 109.752 108.800 0.017 0.000 2.451 292 G HA2 -0.229 3.731 3.960 0.000 0.000 0.208 292 G HA3 -0.229 3.731 3.960 0.000 0.000 0.208 292 G C -1.344 173.575 174.900 0.031 0.000 1.248 292 G CA -0.751 44.410 45.100 0.103 0.000 0.989 292 G HN 0.156 nan 8.290 nan 0.000 0.559 293 L N 0.654 121.930 121.223 0.088 0.000 2.433 293 L HA 0.762 5.102 4.340 0.000 0.000 0.275 293 L C 0.126 177.056 176.870 0.100 0.000 1.128 293 L CA -0.042 54.844 54.840 0.077 0.000 0.875 293 L CB 0.430 42.540 42.059 0.086 0.000 1.171 293 L HN 0.711 nan 8.230 nan 0.000 0.463 294 I N 4.693 125.297 120.570 0.056 0.000 2.545 294 I HA 0.489 4.659 4.170 0.000 0.000 0.292 294 I C -1.021 175.136 176.117 0.066 0.000 1.040 294 I CA -0.397 60.949 61.300 0.077 0.000 1.068 294 I CB 2.028 40.041 38.000 0.023 0.000 1.251 294 I HN 0.287 nan 8.210 nan 0.000 0.424 295 V N 8.542 128.503 119.914 0.079 0.000 2.383 295 V HA 0.376 4.496 4.120 0.000 0.000 0.261 295 V C -2.285 173.851 176.094 0.071 0.000 0.987 295 V CA -1.088 61.253 62.300 0.069 0.000 0.853 295 V CB 0.512 32.373 31.823 0.064 0.000 1.095 295 V HN 0.580 nan 8.190 nan 0.000 0.461 296 P HA 0.363 nan 4.420 nan 0.000 0.276 296 P C -0.925 176.417 177.300 0.070 0.000 1.252 296 P CA -0.253 62.885 63.100 0.063 0.000 0.802 296 P CB 1.175 32.906 31.700 0.052 0.000 1.035 297 N N -1.270 117.472 118.700 0.070 0.000 2.240 297 N HA 0.408 5.148 4.740 0.000 0.000 0.302 297 N C -1.241 174.313 175.510 0.072 0.000 1.106 297 N CA -1.043 52.057 53.050 0.085 0.000 0.778 297 N CB 1.191 39.736 38.487 0.096 0.000 1.431 297 N HN -0.044 nan 8.380 nan 0.000 0.479 298 V N 1.835 121.798 119.914 0.081 0.000 2.408 298 V HA 0.173 4.293 4.120 0.000 0.000 0.267 298 V C 0.291 176.429 176.094 0.072 0.000 1.047 298 V CA -0.618 61.719 62.300 0.063 0.000 0.937 298 V CB 0.236 32.097 31.823 0.064 0.000 0.999 298 V HN 0.610 nan 8.190 nan 0.000 0.472 299 K N 4.289 124.721 120.400 0.054 0.000 2.382 299 K HA 0.139 4.459 4.320 0.000 0.000 0.275 299 K C 0.599 177.229 176.600 0.051 0.000 1.009 299 K CA -0.083 56.237 56.287 0.055 0.000 0.970 299 K CB 0.075 32.598 32.500 0.038 0.000 0.934 299 K HN 0.718 nan 8.250 nan 0.000 0.479 300 N N 0.867 119.602 118.700 0.059 0.000 2.714 300 N HA -0.163 4.577 4.740 0.000 0.000 0.253 300 N C 0.701 176.225 175.510 0.023 0.000 1.024 300 N CA 0.448 53.513 53.050 0.025 0.000 0.726 300 N CB -1.326 37.162 38.487 0.001 0.000 0.908 300 N HN 0.311 nan 8.380 nan 0.000 0.542 301 V N 0.457 120.417 119.914 0.077 0.000 2.720 301 V HA -0.263 3.857 4.120 0.000 0.000 0.256 301 V C 2.532 178.656 176.094 0.051 0.000 1.082 301 V CA 2.131 64.482 62.300 0.085 0.000 1.101 301 V CB -0.153 31.761 31.823 0.152 0.000 0.693 301 V HN 0.568 nan 8.190 nan 0.000 0.479 302 Q N 1.573 121.355 119.800 -0.030 0.000 2.364 302 Q HA -0.141 4.200 4.340 0.000 0.000 0.209 302 Q C 1.612 177.571 176.000 -0.068 0.000 0.977 302 Q CA 1.987 57.721 55.803 -0.114 0.000 0.885 302 Q CB -0.525 27.941 28.738 -0.453 0.000 0.941 302 Q HN 0.818 nan 8.270 nan 0.000 0.464 303 I N -3.142 117.399 120.570 -0.048 0.000 3.833 303 I HA 0.454 4.624 4.170 0.000 0.000 0.328 303 I C -0.297 175.813 176.117 -0.013 0.000 1.554 303 I CA -0.673 60.609 61.300 -0.031 0.000 1.116 303 I CB 0.480 38.459 38.000 -0.034 0.000 1.182 303 I HN -0.159 nan 8.210 nan 0.000 0.459 304 R N 1.828 122.325 120.500 -0.005 0.000 2.534 304 R HA 0.450 4.791 4.340 0.000 0.000 0.301 304 R C 0.080 176.379 176.300 -0.002 0.000 0.961 304 R CA -0.426 55.672 56.100 -0.003 0.000 0.871 304 R CB 2.478 32.774 30.300 -0.007 0.000 1.170 304 R HN 0.438 nan 8.270 nan 0.000 0.446 305 S N 1.602 117.306 115.700 0.007 0.000 2.600 305 S HA 0.129 4.599 4.470 0.000 0.000 0.265 305 S C 1.516 176.104 174.600 -0.019 0.000 1.325 305 S CA -0.569 57.638 58.200 0.013 0.000 1.002 305 S CB 0.646 63.881 63.200 0.058 0.000 0.921 305 S HN 0.622 nan 8.310 nan 0.000 0.554 306 I N 0.441 120.984 120.570 -0.045 0.000 2.335 306 I HA -0.127 4.043 4.170 0.000 0.000 0.251 306 I C 2.039 178.069 176.117 -0.146 0.000 1.129 306 I CA 1.494 62.697 61.300 -0.161 0.000 1.402 306 I CB -0.328 37.502 38.000 -0.283 0.000 1.069 306 I HN 0.791 nan 8.210 nan 0.000 0.424 307 F N 1.704 121.568 119.950 -0.143 0.000 2.163 307 F HA -0.160 4.367 4.527 0.000 0.000 0.297 307 F C 2.364 178.112 175.800 -0.086 0.000 1.094 307 F CA 1.504 59.434 58.000 -0.115 0.000 1.290 307 F CB -0.291 38.664 39.000 -0.074 0.000 1.017 307 F HN 0.050 nan 8.300 nan 0.000 0.483 308 E N 0.679 120.728 120.200 -0.251 0.000 2.110 308 E HA -0.224 4.126 4.350 0.000 0.000 0.193 308 E C 2.357 178.789 176.600 -0.281 0.000 0.988 308 E CA 1.821 58.044 56.400 -0.295 0.000 0.804 308 E CB -0.420 29.228 29.700 -0.085 0.000 0.745 308 E HN 0.504 nan 8.360 nan 0.000 0.458 309 I N 1.529 121.977 120.570 -0.204 0.000 2.226 309 I HA -0.267 3.903 4.170 0.000 0.000 0.245 309 I C 2.667 178.659 176.117 -0.209 0.000 1.100 309 I CA 0.939 62.145 61.300 -0.156 0.000 1.374 309 I CB -0.428 37.505 38.000 -0.110 0.000 1.057 309 I HN 0.058 nan 8.210 nan 0.000 0.413 310 A N 0.757 123.394 122.820 -0.305 0.000 1.865 310 A HA -0.239 4.082 4.320 0.000 0.000 0.217 310 A C 2.413 179.820 177.584 -0.295 0.000 1.191 310 A CA 2.691 54.553 52.037 -0.292 0.000 0.623 310 A CB -1.276 17.537 19.000 -0.311 0.000 0.826 310 A HN 0.391 nan 8.150 nan 0.000 0.444 311 T N -0.434 113.842 114.554 -0.463 0.000 2.665 311 T HA -0.188 4.162 4.350 0.000 0.000 0.268 311 T C 1.909 176.493 174.700 -0.193 0.000 1.035 311 T CA 1.898 63.784 62.100 -0.357 0.000 1.151 311 T CB -0.276 68.314 68.868 -0.464 0.000 0.862 311 T HN 0.617 nan 8.240 nan 0.000 0.438 312 E N 0.965 121.065 120.200 -0.167 0.000 2.072 312 E HA -0.007 4.343 4.350 0.000 0.000 0.191 312 E C 2.073 178.636 176.600 -0.062 0.000 0.985 312 E CA 0.822 57.167 56.400 -0.092 0.000 0.801 312 E CB -0.606 29.053 29.700 -0.068 0.000 0.750 312 E HN 0.467 nan 8.360 nan 0.000 0.452 313 L N 0.593 121.776 121.223 -0.066 0.000 1.990 313 L HA -0.283 4.057 4.340 0.000 0.000 0.213 313 L C 2.240 179.091 176.870 -0.032 0.000 1.072 313 L CA 2.058 56.877 54.840 -0.034 0.000 0.755 313 L CB -0.742 41.296 42.059 -0.035 0.000 0.889 313 L HN 0.280 nan 8.230 nan 0.000 0.432 314 N N -0.607 118.061 118.700 -0.054 0.000 2.069 314 N HA -0.241 4.499 4.740 0.000 0.000 0.191 314 N C 1.996 177.488 175.510 -0.031 0.000 1.031 314 N CA 1.027 54.053 53.050 -0.040 0.000 0.852 314 N CB -0.194 38.263 38.487 -0.051 0.000 1.018 314 N HN 0.286 nan 8.380 nan 0.000 0.423 315 R N 1.283 121.758 120.500 -0.041 0.000 2.080 315 R HA -0.093 4.247 4.340 0.000 0.000 0.236 315 R C 2.259 178.550 176.300 -0.014 0.000 1.137 315 R CA 1.199 57.282 56.100 -0.028 0.000 0.943 315 R CB -0.268 30.012 30.300 -0.033 0.000 0.846 315 R HN 0.216 nan 8.270 nan 0.000 0.431 316 L N 0.301 121.518 121.223 -0.009 0.000 2.093 316 L HA -0.187 4.153 4.340 0.000 0.000 0.208 316 L C 2.861 179.735 176.870 0.006 0.000 1.085 316 L CA 1.227 56.069 54.840 0.005 0.000 0.755 316 L CB -0.511 41.557 42.059 0.015 0.000 0.904 316 L HN 0.388 nan 8.230 nan 0.000 0.435 317 Q N 0.533 120.335 119.800 0.004 0.000 2.020 317 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 317 Q C 2.203 178.203 176.000 0.000 0.000 0.982 317 Q CA 1.731 57.537 55.803 0.006 0.000 0.838 317 Q CB 0.148 28.890 28.738 0.008 0.000 0.899 317 Q HN 0.273 nan 8.270 nan 0.000 0.423 318 K N 0.198 120.596 120.400 -0.003 0.000 2.001 318 K HA -0.194 4.126 4.320 0.000 0.000 0.214 318 K C 2.087 178.684 176.600 -0.005 0.000 1.050 318 K CA 1.430 57.714 56.287 -0.005 0.000 0.934 318 K CB -0.467 32.028 32.500 -0.008 0.000 0.718 318 K HN 0.085 nan 8.250 nan 0.000 0.443 319 L N 0.113 121.334 121.223 -0.003 0.000 1.990 319 L HA -0.156 4.184 4.340 0.000 0.000 0.213 319 L C 2.300 179.167 176.870 -0.004 0.000 1.072 319 L CA 2.355 57.194 54.840 -0.001 0.000 0.755 319 L CB -1.342 40.719 42.059 0.004 0.000 0.889 319 L HN 0.438 nan 8.230 nan 0.000 0.432 320 G N -1.271 107.527 108.800 -0.003 0.000 2.529 320 G HA2 -0.351 3.609 3.960 0.000 0.000 0.219 320 G HA3 -0.351 3.609 3.960 0.000 0.000 0.219 320 G C 1.624 176.507 174.900 -0.028 0.000 1.177 320 G CA 1.389 46.482 45.100 -0.012 0.000 0.773 320 G HN 0.537 nan 8.290 nan 0.000 0.573 321 S N 0.151 115.839 115.700 -0.020 0.000 2.561 321 S HA 0.449 4.919 4.470 0.000 0.000 0.225 321 S C 2.037 176.621 174.600 -0.026 0.000 0.977 321 S CA 1.006 59.191 58.200 -0.025 0.000 0.926 321 S CB 0.207 63.399 63.200 -0.014 0.000 0.769 321 S HN 0.628 nan 8.310 nan 0.000 0.533 322 A N 0.811 123.619 122.820 -0.020 0.000 2.308 322 A HA 0.632 4.952 4.320 0.000 0.000 0.217 322 A C 1.555 179.127 177.584 -0.021 0.000 1.216 322 A CA 0.185 52.212 52.037 -0.017 0.000 0.864 322 A CB -0.901 18.093 19.000 -0.009 0.000 0.902 322 A HN 1.390 nan 8.150 nan 0.000 0.499 323 G N -0.625 108.155 108.800 -0.033 0.000 2.295 323 G HA2 -0.220 3.740 3.960 0.000 0.000 0.287 323 G HA3 -0.220 3.740 3.960 0.000 0.000 0.287 323 G C 0.256 175.154 174.900 -0.003 0.000 1.055 323 G CA 0.541 45.619 45.100 -0.037 0.000 0.922 323 G HN 0.387 nan 8.290 nan 0.000 0.503 324 Q N -1.192 118.611 119.800 0.004 0.000 2.086 324 Q HA 0.252 4.592 4.340 0.000 0.000 0.220 324 Q C 0.804 176.817 176.000 0.022 0.000 0.792 324 Q CA -0.433 55.379 55.803 0.015 0.000 1.062 324 Q CB 0.468 29.211 28.738 0.008 0.000 1.198 324 Q HN 0.422 nan 8.270 nan 0.000 0.466 325 L N 2.281 123.522 121.223 0.029 0.000 2.490 325 L HA 0.081 4.421 4.340 0.000 0.000 0.274 325 L C 1.055 177.952 176.870 0.045 0.000 1.201 325 L CA 0.725 55.588 54.840 0.038 0.000 0.869 325 L CB 0.448 42.536 42.059 0.049 0.000 1.123 325 L HN 0.152 nan 8.230 nan 0.000 0.484 326 S N 1.722 117.444 115.700 0.037 0.000 2.669 326 S HA 0.249 4.720 4.470 0.000 0.000 0.270 326 S C 1.288 175.912 174.600 0.040 0.000 1.225 326 S CA -0.224 57.996 58.200 0.035 0.000 0.991 326 S CB 0.844 64.059 63.200 0.025 0.000 0.987 326 S HN 0.645 nan 8.310 nan 0.000 0.552 327 T N 2.178 116.752 114.554 0.034 0.000 2.665 327 T HA -0.139 4.211 4.350 0.000 0.000 0.268 327 T C 1.643 176.362 174.700 0.030 0.000 1.035 327 T CA 1.873 63.991 62.100 0.030 0.000 1.151 327 T CB -0.717 68.162 68.868 0.019 0.000 0.862 327 T HN 0.648 nan 8.240 nan 0.000 0.438 328 N N 1.285 120.001 118.700 0.027 0.000 2.309 328 N HA -0.089 4.651 4.740 0.000 0.000 0.182 328 N C 1.373 176.902 175.510 0.033 0.000 1.018 328 N CA 0.890 53.956 53.050 0.027 0.000 0.876 328 N CB -0.323 38.177 38.487 0.022 0.000 0.972 328 N HN 0.419 nan 8.380 nan 0.000 0.434 329 D N 0.411 120.832 120.400 0.034 0.000 2.219 329 D HA -0.060 4.580 4.640 0.000 0.000 0.205 329 D C 1.660 177.989 176.300 0.048 0.000 0.970 329 D CA 0.547 54.571 54.000 0.039 0.000 0.851 329 D CB 0.191 41.012 40.800 0.036 0.000 0.943 329 D HN 0.148 nan 8.370 nan 0.000 0.488 330 L N 0.311 121.564 121.223 0.051 0.000 2.357 330 L HA 0.131 4.471 4.340 0.000 0.000 0.211 330 L C 0.805 177.705 176.870 0.049 0.000 1.075 330 L CA 0.240 55.115 54.840 0.057 0.000 0.830 330 L CB -0.618 41.480 42.059 0.065 0.000 0.996 330 L HN -0.000 nan 8.230 nan 0.000 0.467 331 I N -1.911 118.684 120.570 0.041 0.000 3.021 331 I HA 0.608 4.778 4.170 0.000 0.000 0.303 331 I C 1.389 177.532 176.117 0.043 0.000 1.044 331 I CA -0.751 60.570 61.300 0.036 0.000 1.266 331 I CB -0.593 37.422 38.000 0.026 0.000 1.447 331 I HN 0.282 nan 8.210 nan 0.000 0.593 332 G N 1.367 110.192 108.800 0.042 0.000 2.153 332 G HA2 -0.110 3.850 3.960 0.000 0.000 0.252 332 G HA3 -0.110 3.850 3.960 0.000 0.000 0.252 332 G C 0.573 175.511 174.900 0.064 0.000 0.994 332 G CA 0.041 45.171 45.100 0.049 0.000 0.698 332 G HN 1.390 nan 8.290 nan 0.000 0.521 333 G N -0.510 108.329 108.800 0.066 0.000 2.432 333 G HA2 0.515 4.475 3.960 0.000 0.000 0.239 333 G HA3 0.515 4.475 3.960 0.000 0.000 0.239 333 G C 1.037 175.994 174.900 0.095 0.000 1.291 333 G CA 1.040 46.191 45.100 0.086 0.000 0.863 333 G HN 1.309 nan 8.290 nan 0.000 0.560 334 T N -1.283 113.351 114.554 0.133 0.000 3.040 334 T HA 0.453 4.803 4.350 0.000 0.000 0.266 334 T C -0.057 174.776 174.700 0.222 0.000 1.005 334 T CA -0.252 61.933 62.100 0.143 0.000 0.906 334 T CB -0.029 68.923 68.868 0.141 0.000 1.082 334 T HN 0.649 nan 8.240 nan 0.000 0.531 335 F N 0.506 120.471 119.950 0.024 0.000 2.767 335 F HA 0.438 4.965 4.527 0.000 0.000 0.317 335 F C -1.988 173.850 175.800 0.064 0.000 1.119 335 F CA -0.442 57.571 58.000 0.021 0.000 0.971 335 F CB 1.046 40.046 39.000 -0.000 0.000 1.251 335 F HN -0.040 nan 8.300 nan 0.000 0.450 336 T N 5.832 120.223 114.554 -0.270 0.000 2.886 336 T HA 0.704 5.054 4.350 0.000 0.000 0.292 336 T C -1.133 173.517 174.700 -0.083 0.000 1.012 336 T CA -0.597 61.461 62.100 -0.070 0.000 0.982 336 T CB 1.722 70.547 68.868 -0.071 0.000 1.018 336 T HN 0.521 nan 8.240 nan 0.000 0.451 337 L N 1.681 122.963 121.223 0.098 0.000 2.333 337 L HA 0.820 5.160 4.340 0.000 0.000 0.269 337 L C -0.044 176.865 176.870 0.066 0.000 1.010 337 L CA -0.914 53.987 54.840 0.103 0.000 0.818 337 L CB 2.138 44.351 42.059 0.257 0.000 1.306 337 L HN 0.586 nan 8.230 nan 0.000 0.430 338 S N 1.344 117.056 115.700 0.021 0.000 2.776 338 S HA 0.278 4.748 4.470 0.000 0.000 0.284 338 S C -0.867 173.745 174.600 0.020 0.000 1.160 338 S CA -0.662 57.549 58.200 0.017 0.000 1.051 338 S CB 0.717 63.904 63.200 -0.021 0.000 1.037 338 S HN 0.600 nan 8.310 nan 0.000 0.485 339 N N 4.971 123.711 118.700 0.068 0.000 3.034 339 N HA 0.208 4.948 4.740 0.000 0.000 0.265 339 N C 1.366 176.903 175.510 0.045 0.000 1.166 339 N CA -0.609 52.492 53.050 0.084 0.000 1.081 339 N CB -0.228 38.359 38.487 0.167 0.000 1.378 339 N HN 0.800 nan 8.380 nan 0.000 0.520 340 I N -0.943 119.629 120.570 0.003 0.000 2.454 340 I HA 0.064 4.234 4.170 0.000 0.000 0.254 340 I C 1.836 177.951 176.117 -0.003 0.000 1.156 340 I CA 0.936 62.231 61.300 -0.008 0.000 1.433 340 I CB -0.357 37.622 38.000 -0.034 0.000 1.082 340 I HN 0.283 nan 8.210 nan 0.000 0.432 341 G N 1.811 110.610 108.800 -0.001 0.000 2.462 341 G HA2 -0.297 3.664 3.960 0.000 0.000 0.220 341 G HA3 -0.297 3.664 3.960 0.000 0.000 0.220 341 G C 1.764 176.685 174.900 0.036 0.000 1.121 341 G CA 1.125 46.228 45.100 0.004 0.000 0.758 341 G HN 0.628 nan 8.290 nan 0.000 0.559 342 S N 0.246 115.983 115.700 0.063 0.000 2.420 342 S HA -0.082 4.388 4.470 0.000 0.000 0.237 342 S C 2.082 176.705 174.600 0.038 0.000 1.023 342 S CA 1.417 59.656 58.200 0.065 0.000 0.991 342 S CB -0.219 63.025 63.200 0.072 0.000 0.792 342 S HN 0.446 nan 8.310 nan 0.000 0.488 343 I N 0.251 120.834 120.570 0.021 0.000 3.194 343 I HA 0.444 4.614 4.170 0.000 0.000 0.271 343 I C 1.381 177.497 176.117 -0.002 0.000 1.150 343 I CA 0.469 61.775 61.300 0.009 0.000 1.440 343 I CB 0.391 38.394 38.000 0.006 0.000 1.276 343 I HN 0.533 nan 8.210 nan 0.000 0.457 344 G N -0.350 108.443 108.800 -0.012 0.000 2.323 344 G HA2 0.471 4.431 3.960 0.000 0.000 0.291 344 G HA3 0.471 4.431 3.960 0.000 0.000 0.291 344 G C -0.852 174.023 174.900 -0.042 0.000 1.278 344 G CA -0.044 45.040 45.100 -0.026 0.000 0.860 344 G HN 0.597 nan 8.290 nan 0.000 0.504 345 G N -2.585 106.182 108.800 -0.055 0.000 2.587 345 G HA2 0.511 4.471 3.960 0.000 0.000 0.686 345 G HA3 0.511 4.471 3.960 0.000 0.000 0.686 345 G C 0.361 175.190 174.900 -0.119 0.000 1.236 345 G CA 0.714 45.771 45.100 -0.070 0.000 0.820 345 G HN 2.178 nan 8.290 nan 0.000 0.645 346 T N -2.098 112.367 114.554 -0.148 0.000 3.518 346 T HA 0.505 4.856 4.350 0.000 0.000 0.211 346 T C 0.805 175.291 174.700 -0.358 0.000 0.940 346 T CA 0.662 62.581 62.100 -0.301 0.000 1.307 346 T CB 0.266 68.945 68.868 -0.315 0.000 1.392 346 T HN 0.769 nan 8.240 nan 0.000 0.382 347 Y N 1.858 122.103 120.300 -0.091 0.000 2.432 347 Y HA 0.786 5.336 4.550 0.000 0.000 0.322 347 Y C 0.556 176.394 175.900 -0.103 0.000 1.246 347 Y CA -0.617 57.417 58.100 -0.111 0.000 1.268 347 Y CB 1.296 39.692 38.460 -0.107 0.000 1.276 347 Y HN 0.818 nan 8.280 nan 0.000 0.499 348 A N 1.405 124.270 122.820 0.075 0.000 2.583 348 A HA 0.662 4.982 4.320 0.000 0.000 0.289 348 A C -1.501 176.067 177.584 -0.027 0.000 1.151 348 A CA -1.001 51.034 52.037 -0.002 0.000 0.695 348 A CB 1.947 20.923 19.000 -0.039 0.000 1.290 348 A HN 0.554 nan 8.150 nan 0.000 0.419 349 K N 1.900 122.276 120.400 -0.040 0.000 2.530 349 K HA 0.393 4.713 4.320 0.000 0.000 0.230 349 K C -2.634 173.939 176.600 -0.044 0.000 1.002 349 K CA -1.424 54.835 56.287 -0.046 0.000 1.014 349 K CB 0.994 33.457 32.500 -0.062 0.000 1.286 349 K HN 0.623 nan 8.250 nan 0.000 0.480 350 P HA 0.168 nan 4.420 nan 0.000 0.276 350 P C -0.514 176.799 177.300 0.023 0.000 1.252 350 P CA -0.573 62.516 63.100 -0.020 0.000 0.802 350 P CB 1.257 32.934 31.700 -0.037 0.000 1.035 351 V N 2.857 122.786 119.914 0.024 0.000 2.370 351 V HA 0.207 4.327 4.120 0.000 0.000 0.279 351 V C 0.897 177.097 176.094 0.176 0.000 1.029 351 V CA -0.745 61.607 62.300 0.086 0.000 0.870 351 V CB 0.476 32.301 31.823 0.003 0.000 0.984 351 V HN 0.390 nan 8.190 nan 0.000 0.451 352 I N 5.325 126.106 120.570 0.352 0.000 2.775 352 I HA -0.017 4.153 4.170 0.000 0.000 0.290 352 I C -0.180 175.975 176.117 0.063 0.000 1.203 352 I CA 0.025 61.371 61.300 0.077 0.000 1.433 352 I CB 0.225 38.142 38.000 -0.139 0.000 1.354 352 I HN 0.307 nan 8.210 nan 0.000 0.579 353 L N 9.230 130.458 121.223 0.007 0.000 2.270 353 L HA 0.373 4.713 4.340 0.000 0.000 0.286 353 L C -2.062 174.810 176.870 0.004 0.000 1.059 353 L CA -2.254 52.594 54.840 0.014 0.000 0.839 353 L CB -0.304 41.761 42.059 0.010 0.000 1.221 353 L HN 0.279 nan 8.230 nan 0.000 0.431 354 P HA 0.052 nan 4.420 nan 0.000 0.264 354 P C -1.978 175.324 177.300 0.004 0.000 1.183 354 P CA -0.556 62.545 63.100 0.001 0.000 0.763 354 P CB -0.043 31.662 31.700 0.009 0.000 0.807 355 P HA 0.169 nan 4.420 nan 0.000 0.259 355 P C -0.141 177.147 177.300 -0.020 0.000 1.530 355 P CA 0.084 63.178 63.100 -0.011 0.000 1.022 355 P CB 0.427 32.123 31.700 -0.007 0.000 1.514 356 E N -0.033 120.155 120.200 -0.021 0.000 2.376 356 E HA 0.177 4.527 4.350 0.000 0.000 0.254 356 E C 0.902 177.462 176.600 -0.066 0.000 1.213 356 E CA -0.517 55.864 56.400 -0.031 0.000 0.945 356 E CB 1.164 30.848 29.700 -0.027 0.000 1.057 356 E HN -0.087 nan 8.360 nan 0.000 0.479 357 V N -3.016 116.851 119.914 -0.078 0.000 3.528 357 V HA 0.605 4.725 4.120 0.000 0.000 0.294 357 V C 0.097 176.106 176.094 -0.142 0.000 1.404 357 V CA 0.246 62.479 62.300 -0.112 0.000 1.065 357 V CB 0.058 31.814 31.823 -0.111 0.000 0.904 357 V HN 0.556 nan 8.190 nan 0.000 0.435 358 A N 0.217 122.934 122.820 -0.171 0.000 2.604 358 A HA 0.869 5.189 4.320 0.000 0.000 0.295 358 A C -1.495 175.851 177.584 -0.396 0.000 1.067 358 A CA -0.383 51.513 52.037 -0.234 0.000 0.683 358 A CB 2.163 21.037 19.000 -0.211 0.000 1.281 358 A HN 0.669 nan 8.150 nan 0.000 0.407 359 I N 0.533 120.940 120.570 -0.271 0.000 2.827 359 I HA 0.749 4.919 4.170 0.000 0.000 0.298 359 I C -0.174 175.886 176.117 -0.094 0.000 1.235 359 I CA -0.497 60.627 61.300 -0.295 0.000 1.021 359 I CB 2.246 40.156 38.000 -0.150 0.000 1.259 359 I HN 0.968 nan 8.210 nan 0.000 0.427 360 G N 5.058 113.769 108.800 -0.149 0.000 2.461 360 G HA2 0.769 4.729 3.960 0.000 0.000 0.323 360 G HA3 0.769 4.729 3.960 0.000 0.000 0.323 360 G C -1.414 173.247 174.900 -0.398 0.000 1.229 360 G CA -0.540 44.309 45.100 -0.418 0.000 0.941 360 G HN 0.825 nan 8.290 nan 0.000 0.477 361 A N 1.799 124.371 122.820 -0.413 0.000 2.330 361 A HA 0.831 5.151 4.320 0.000 0.000 0.327 361 A C -0.514 176.880 177.584 -0.318 0.000 1.155 361 A CA -0.537 51.342 52.037 -0.263 0.000 0.803 361 A CB 0.941 19.843 19.000 -0.164 0.000 1.208 361 A HN 0.692 nan 8.150 nan 0.000 0.477 362 L N 2.253 123.344 121.223 -0.219 0.000 2.341 362 L HA 0.716 5.056 4.340 0.000 0.000 0.278 362 L C 0.804 177.591 176.870 -0.139 0.000 1.005 362 L CA -0.456 54.251 54.840 -0.222 0.000 0.818 362 L CB 1.978 43.907 42.059 -0.216 0.000 1.259 362 L HN 0.802 nan 8.230 nan 0.000 0.418 363 G N 0.710 109.408 108.800 -0.171 0.000 2.613 363 G HA2 0.522 4.482 3.960 0.000 0.000 0.303 363 G HA3 0.522 4.482 3.960 0.000 0.000 0.303 363 G C -0.615 174.211 174.900 -0.124 0.000 1.312 363 G CA -0.498 44.509 45.100 -0.154 0.000 1.036 363 G HN 0.420 nan 8.290 nan 0.000 0.513 364 T N 0.849 115.334 114.554 -0.116 0.000 2.901 364 T HA 0.210 4.560 4.350 0.000 0.000 0.301 364 T C 0.703 175.331 174.700 -0.121 0.000 1.012 364 T CA 0.214 62.260 62.100 -0.091 0.000 1.135 364 T CB 0.465 69.288 68.868 -0.075 0.000 0.936 364 T HN 0.209 nan 8.240 nan 0.000 0.539 365 I N 3.567 124.063 120.570 -0.123 0.000 2.517 365 I HA 0.189 4.359 4.170 0.000 0.000 0.285 365 I C 0.636 176.690 176.117 -0.105 0.000 1.106 365 I CA 0.293 61.503 61.300 -0.151 0.000 1.402 365 I CB 0.301 38.162 38.000 -0.232 0.000 1.399 365 I HN 0.384 nan 8.210 nan 0.000 0.535 366 K N 5.049 125.386 120.400 -0.105 0.000 2.443 366 K HA 0.635 4.955 4.320 0.000 0.000 0.252 366 K C -0.807 175.747 176.600 -0.077 0.000 0.933 366 K CA -0.642 55.595 56.287 -0.083 0.000 0.792 366 K CB 2.018 34.463 32.500 -0.092 0.000 1.185 366 K HN 0.674 nan 8.250 nan 0.000 0.425 367 A N 5.204 127.987 122.820 -0.061 0.000 2.347 367 A HA 0.444 4.764 4.320 0.000 0.000 0.287 367 A C -0.721 176.825 177.584 -0.062 0.000 1.199 367 A CA -0.260 51.743 52.037 -0.058 0.000 0.851 367 A CB -0.255 18.718 19.000 -0.045 0.000 1.118 367 A HN 0.643 nan 8.150 nan 0.000 0.525 368 L N 3.539 124.720 121.223 -0.071 0.000 2.341 368 L HA 0.508 4.848 4.340 0.000 0.000 0.267 368 L C -2.500 174.313 176.870 -0.094 0.000 1.009 368 L CA -2.416 52.377 54.840 -0.078 0.000 0.819 368 L CB 2.521 44.533 42.059 -0.079 0.000 1.323 368 L HN 0.380 nan 8.230 nan 0.000 0.425 369 P HA 0.362 nan 4.420 nan 0.000 0.282 369 P C -1.157 176.007 177.300 -0.226 0.000 1.262 369 P CA -0.437 62.568 63.100 -0.158 0.000 0.773 369 P CB 0.825 32.426 31.700 -0.164 0.000 0.879 370 R N 2.258 122.611 120.500 -0.244 0.000 2.740 370 R HA 0.459 4.799 4.340 0.000 0.000 0.273 370 R C -0.504 175.622 176.300 -0.290 0.000 0.998 370 R CA -0.867 55.068 56.100 -0.275 0.000 0.900 370 R CB 1.064 31.296 30.300 -0.112 0.000 1.223 370 R HN 0.308 nan 8.270 nan 0.000 0.466 371 F N 1.954 121.900 119.950 -0.006 0.000 2.471 371 F HA 0.104 4.631 4.527 0.000 0.000 0.353 371 F C 1.542 177.338 175.800 -0.005 0.000 1.113 371 F CA -0.086 57.911 58.000 -0.004 0.000 1.262 371 F CB 0.336 39.336 39.000 -0.001 0.000 1.146 371 F HN 0.501 nan 8.300 nan 0.000 0.578 372 N N 0.796 119.612 118.700 0.194 0.000 2.681 372 N HA 0.179 4.919 4.740 0.000 0.000 0.311 372 N C 0.504 176.072 175.510 0.097 0.000 1.303 372 N CA -0.499 52.616 53.050 0.108 0.000 0.926 372 N CB 0.039 38.565 38.487 0.064 0.000 1.136 372 N HN 0.573 nan 8.380 nan 0.000 0.592 373 E N -0.506 119.728 120.200 0.057 0.000 2.106 373 E HA -0.099 4.251 4.350 0.000 0.000 0.192 373 E C 0.863 177.479 176.600 0.027 0.000 0.984 373 E CA 1.215 57.637 56.400 0.037 0.000 0.806 373 E CB -0.108 29.608 29.700 0.027 0.000 0.750 373 E HN 0.525 nan 8.360 nan 0.000 0.458 374 K N -0.484 119.938 120.400 0.036 0.000 2.555 374 K HA 0.067 4.387 4.320 0.000 0.000 0.193 374 K C 0.994 177.610 176.600 0.027 0.000 1.032 374 K CA 0.579 56.883 56.287 0.027 0.000 1.004 374 K CB 0.200 32.718 32.500 0.030 0.000 0.804 374 K HN 0.217 nan 8.250 nan 0.000 0.496 375 G N 1.274 110.098 108.800 0.039 0.000 2.143 375 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 375 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 375 G C -0.508 174.501 174.900 0.182 0.000 0.991 375 G CA 0.036 45.138 45.100 0.004 0.000 0.689 375 G HN 0.422 nan 8.290 nan 0.000 0.522 376 E N -0.743 119.590 120.200 0.221 0.000 2.214 376 E HA 0.524 4.874 4.350 0.000 0.000 0.274 376 E C 0.375 177.100 176.600 0.208 0.000 0.977 376 E CA -0.954 55.571 56.400 0.209 0.000 0.827 376 E CB 2.078 31.837 29.700 0.099 0.000 1.130 376 E HN 0.077 nan 8.360 nan 0.000 0.394 377 V N 2.777 122.744 119.914 0.090 0.000 2.479 377 V HA 0.004 4.124 4.120 0.000 0.000 0.281 377 V C -0.010 176.046 176.094 -0.064 0.000 1.031 377 V CA -0.141 62.101 62.300 -0.096 0.000 1.038 377 V CB 0.025 31.771 31.823 -0.127 0.000 0.981 377 V HN 0.778 nan 8.190 nan 0.000 0.478 378 C N 4.792 124.039 119.300 -0.089 0.000 2.595 378 C HA 0.456 4.916 4.460 0.000 0.000 0.338 378 C C 0.449 175.399 174.990 -0.068 0.000 1.219 378 C CA -1.169 57.816 59.018 -0.054 0.000 1.811 378 C CB 1.704 29.424 27.740 -0.033 0.000 2.313 378 C HN 0.865 nan 8.230 nan 0.000 0.499 379 K N 1.451 121.822 120.400 -0.049 0.000 2.312 379 K HA 0.558 4.878 4.320 0.000 0.000 0.287 379 K C -0.552 176.018 176.600 -0.049 0.000 1.062 379 K CA 0.104 56.361 56.287 -0.050 0.000 0.934 379 K CB 0.440 32.917 32.500 -0.037 0.000 1.027 379 K HN 0.832 nan 8.250 nan 0.000 0.478 380 A N 4.360 127.144 122.820 -0.059 0.000 2.371 380 A HA 0.323 4.643 4.320 0.000 0.000 0.311 380 A C -1.190 176.357 177.584 -0.061 0.000 1.068 380 A CA -0.877 51.126 52.037 -0.056 0.000 0.744 380 A CB 1.401 20.367 19.000 -0.058 0.000 1.239 380 A HN 0.635 nan 8.150 nan 0.000 0.435 381 Q N 2.121 121.884 119.800 -0.062 0.000 2.349 381 Q HA 0.383 4.723 4.340 0.000 0.000 0.254 381 Q C -0.746 175.200 176.000 -0.090 0.000 0.980 381 Q CA 0.000 55.758 55.803 -0.075 0.000 0.924 381 Q CB 1.231 29.925 28.738 -0.073 0.000 1.209 381 Q HN 0.564 nan 8.270 nan 0.000 0.445 382 I N 3.085 123.596 120.570 -0.098 0.000 2.406 382 I HA 0.438 4.608 4.170 0.000 0.000 0.290 382 I C -0.130 175.909 176.117 -0.132 0.000 0.999 382 I CA -0.586 60.652 61.300 -0.102 0.000 1.124 382 I CB 1.637 39.582 38.000 -0.090 0.000 1.289 382 I HN 0.512 nan 8.210 nan 0.000 0.441 383 M N 6.065 125.584 119.600 -0.135 0.000 2.393 383 M HA 0.442 4.922 4.480 0.000 0.000 0.316 383 M C -1.088 175.106 176.300 -0.177 0.000 1.087 383 M CA -0.479 54.721 55.300 -0.167 0.000 0.937 383 M CB 2.045 34.543 32.600 -0.169 0.000 1.668 383 M HN 0.501 nan 8.290 nan 0.000 0.438 384 N N 1.779 120.316 118.700 -0.272 0.000 2.509 384 N HA 0.545 5.285 4.740 0.000 0.000 0.287 384 N C -1.424 173.934 175.510 -0.254 0.000 1.121 384 N CA -0.597 52.245 53.050 -0.347 0.000 0.977 384 N CB 2.338 40.292 38.487 -0.889 0.000 1.167 384 N HN 0.360 nan 8.380 nan 0.000 0.476 385 V N 0.924 120.740 119.914 -0.162 0.000 2.656 385 V HA 0.573 4.693 4.120 0.000 0.000 0.307 385 V C -1.074 174.842 176.094 -0.296 0.000 1.051 385 V CA -0.342 61.769 62.300 -0.316 0.000 0.893 385 V CB 1.771 33.399 31.823 -0.325 0.000 0.999 385 V HN 0.699 nan 8.190 nan 0.000 0.426 386 S N 6.271 121.717 115.700 -0.425 0.000 2.596 386 S HA 0.585 5.055 4.470 0.000 0.000 0.318 386 S C -1.271 173.087 174.600 -0.402 0.000 1.097 386 S CA -0.405 57.628 58.200 -0.279 0.000 1.080 386 S CB 0.867 64.003 63.200 -0.107 0.000 0.991 386 S HN 0.718 nan 8.310 nan 0.000 0.471 387 W N 1.595 122.904 121.300 0.015 0.000 2.512 387 W HA 0.633 5.293 4.660 0.000 0.000 0.335 387 W C 0.325 176.834 176.519 -0.016 0.000 1.088 387 W CA -0.579 56.764 57.345 -0.004 0.000 1.236 387 W CB 1.012 30.512 29.460 0.067 0.000 1.307 387 W HN 0.373 nan 8.180 nan 0.000 0.567 388 S N 1.342 117.166 115.700 0.206 0.000 2.500 388 S HA 0.876 5.346 4.470 0.000 0.000 0.301 388 S C -0.755 173.885 174.600 0.066 0.000 1.092 388 S CA -0.736 57.552 58.200 0.147 0.000 1.030 388 S CB 1.549 64.877 63.200 0.213 0.000 1.031 388 S HN 0.554 nan 8.310 nan 0.000 0.483 389 A N 1.586 124.432 122.820 0.044 0.000 2.515 389 A HA 0.639 4.959 4.320 0.000 0.000 0.298 389 A C -1.315 176.217 177.584 -0.087 0.000 1.059 389 A CA -0.713 51.296 52.037 -0.047 0.000 0.698 389 A CB 1.110 20.091 19.000 -0.031 0.000 1.289 389 A HN 0.646 nan 8.150 nan 0.000 0.404 390 D N 0.634 120.950 120.400 -0.140 0.000 2.344 390 D HA 0.062 4.702 4.640 0.000 0.000 0.253 390 D C 0.497 176.782 176.300 -0.025 0.000 1.255 390 D CA 0.278 54.212 54.000 -0.110 0.000 0.894 390 D CB 0.296 41.025 40.800 -0.118 0.000 1.067 390 D HN 0.576 nan 8.370 nan 0.000 0.492 391 H N 4.546 123.589 119.070 -0.046 0.000 2.555 391 H HA 0.105 4.661 4.556 0.000 0.000 0.269 391 H C 1.350 176.635 175.328 -0.072 0.000 0.988 391 H CA 0.570 56.581 56.048 -0.061 0.000 1.178 391 H CB 0.425 30.177 29.762 -0.018 0.000 1.373 391 H HN 0.457 nan 8.280 nan 0.000 0.588 392 R N -0.135 120.421 120.500 0.093 0.000 2.120 392 R HA -0.097 4.243 4.340 0.000 0.000 0.234 392 R C 1.167 177.479 176.300 0.021 0.000 1.123 392 R CA 1.864 57.984 56.100 0.034 0.000 0.975 392 R CB 0.140 30.440 30.300 0.001 0.000 0.866 392 R HN 0.319 nan 8.270 nan 0.000 0.446 393 I N -3.055 117.513 120.570 -0.004 0.000 4.439 393 I HA 0.249 4.419 4.170 0.000 0.000 0.331 393 I C 0.058 176.141 176.117 -0.056 0.000 1.345 393 I CA -0.046 61.235 61.300 -0.033 0.000 1.193 393 I CB 0.635 38.593 38.000 -0.070 0.000 1.221 393 I HN -0.175 nan 8.210 nan 0.000 0.429 394 I N 3.763 124.278 120.570 -0.092 0.000 2.355 394 I HA 0.343 4.513 4.170 0.000 0.000 0.288 394 I C -0.669 175.241 176.117 -0.345 0.000 0.999 394 I CA -0.671 60.520 61.300 -0.182 0.000 1.163 394 I CB 1.074 38.952 38.000 -0.204 0.000 1.316 394 I HN 0.149 nan 8.210 nan 0.000 0.454 395 D N 4.490 124.707 120.400 -0.304 0.000 2.437 395 D HA 0.268 4.909 4.640 0.000 0.000 0.259 395 D C 1.154 177.135 176.300 -0.532 0.000 1.118 395 D CA -0.682 53.073 54.000 -0.408 0.000 1.017 395 D CB 1.105 41.824 40.800 -0.134 0.000 1.120 395 D HN 0.484 nan 8.370 nan 0.000 0.541 396 G N -0.558 107.903 108.800 -0.566 0.000 2.402 396 G HA2 -0.077 3.883 3.960 0.000 0.000 0.216 396 G HA3 -0.077 3.883 3.960 0.000 0.000 0.216 396 G C 1.473 176.200 174.900 -0.287 0.000 1.162 396 G CA 1.285 46.073 45.100 -0.521 0.000 0.777 396 G HN 0.661 nan 8.290 nan 0.000 0.539 397 A N 0.620 123.313 122.820 -0.212 0.000 1.892 397 A HA -0.106 4.214 4.320 0.000 0.000 0.218 397 A C 2.535 179.959 177.584 -0.267 0.000 1.188 397 A CA 2.690 54.623 52.037 -0.174 0.000 0.631 397 A CB -1.206 17.738 19.000 -0.094 0.000 0.822 397 A HN 0.307 nan 8.150 nan 0.000 0.447 398 T N -0.714 113.679 114.554 -0.268 0.000 2.652 398 T HA -0.176 4.174 4.350 0.000 0.000 0.267 398 T C 1.888 176.278 174.700 -0.516 0.000 1.039 398 T CA 1.829 63.716 62.100 -0.356 0.000 1.153 398 T CB -0.760 67.986 68.868 -0.204 0.000 0.863 398 T HN 0.410 nan 8.240 nan 0.000 0.428 399 V N 0.619 120.269 119.914 -0.440 0.000 2.626 399 V HA -0.088 4.032 4.120 0.000 0.000 0.252 399 V C 2.475 178.189 176.094 -0.635 0.000 1.067 399 V CA 2.306 64.318 62.300 -0.480 0.000 1.081 399 V CB -0.479 31.164 31.823 -0.300 0.000 0.686 399 V HN 0.491 nan 8.190 nan 0.000 0.468 400 S N -0.455 114.833 115.700 -0.686 0.000 2.377 400 S HA -0.077 4.393 4.470 0.000 0.000 0.223 400 S C 2.128 176.510 174.600 -0.364 0.000 1.030 400 S CA 1.284 59.037 58.200 -0.744 0.000 0.970 400 S CB -0.269 62.662 63.200 -0.448 0.000 0.830 400 S HN 0.688 nan 8.310 nan 0.000 0.473 401 R N -0.551 119.705 120.500 -0.406 0.000 2.073 401 R HA 0.008 4.348 4.340 0.000 0.000 0.229 401 R C 2.103 178.161 176.300 -0.403 0.000 1.120 401 R CA 1.376 57.275 56.100 -0.335 0.000 0.967 401 R CB -0.604 29.475 30.300 -0.368 0.000 0.862 401 R HN 0.519 nan 8.270 nan 0.000 0.436 402 F N 1.409 120.796 119.950 -0.938 0.000 2.091 402 F HA -0.294 4.233 4.527 0.001 0.000 0.299 402 F C 2.541 178.200 175.800 -0.235 0.000 1.103 402 F CA 1.920 59.560 58.000 -0.600 0.000 1.228 402 F CB -0.502 38.084 39.000 -0.690 0.000 0.984 402 F HN -0.111 nan 8.300 nan 0.000 0.477 403 S N 0.264 115.807 115.700 -0.262 0.000 2.356 403 S HA -0.201 4.269 4.470 0.000 0.000 0.223 403 S C 1.892 176.591 174.600 0.166 0.000 1.032 403 S CA 1.510 59.702 58.200 -0.014 0.000 1.005 403 S CB -0.544 62.864 63.200 0.346 0.000 0.867 403 S HN 0.519 nan 8.310 nan 0.000 0.449 404 N N 1.465 120.223 118.700 0.096 0.000 2.060 404 N HA -0.128 4.612 4.740 0.000 0.000 0.195 404 N C 1.591 177.129 175.510 0.046 0.000 1.028 404 N CA 1.319 54.428 53.050 0.098 0.000 0.861 404 N CB -0.826 37.705 38.487 0.073 0.000 1.029 404 N HN 0.342 nan 8.380 nan 0.000 0.428 405 L N -0.312 120.905 121.223 -0.011 0.000 1.988 405 L HA -0.046 4.294 4.340 0.000 0.000 0.207 405 L C 2.160 178.959 176.870 -0.118 0.000 1.071 405 L CA 1.473 56.260 54.840 -0.088 0.000 0.744 405 L CB -1.128 40.956 42.059 0.040 0.000 0.893 405 L HN 0.283 nan 8.230 nan 0.000 0.433 406 W N 1.115 122.254 121.300 -0.267 0.000 2.290 406 W HA -0.361 4.299 4.660 0.000 0.000 0.318 406 W C 2.754 179.301 176.519 0.045 0.000 1.248 406 W CA 3.071 60.358 57.345 -0.097 0.000 1.263 406 W CB -0.263 28.997 29.460 -0.332 0.000 1.147 406 W HN 0.194 nan 8.180 nan 0.000 0.494 407 K N -0.054 120.468 120.400 0.203 0.000 2.148 407 K HA -0.178 4.143 4.320 0.000 0.000 0.204 407 K C 2.317 178.859 176.600 -0.097 0.000 1.050 407 K CA 1.885 58.203 56.287 0.051 0.000 0.942 407 K CB -0.403 32.237 32.500 0.234 0.000 0.724 407 K HN 0.290 nan 8.250 nan 0.000 0.446 408 S N -0.547 115.094 115.700 -0.097 0.000 2.395 408 S HA -0.119 4.351 4.470 0.000 0.000 0.225 408 S C 1.845 176.333 174.600 -0.185 0.000 1.027 408 S CA 0.424 58.533 58.200 -0.151 0.000 0.965 408 S CB -0.606 62.567 63.200 -0.044 0.000 0.812 408 S HN 0.270 nan 8.310 nan 0.000 0.482 409 Y N 2.232 122.516 120.300 -0.027 0.000 2.193 409 Y HA -0.011 4.539 4.550 0.000 0.000 0.285 409 Y C 2.208 178.023 175.900 -0.143 0.000 1.166 409 Y CA 0.687 58.771 58.100 -0.026 0.000 1.181 409 Y CB -0.677 37.788 38.460 0.008 0.000 0.976 409 Y HN 0.268 nan 8.280 nan 0.000 0.520 410 L N -1.087 120.081 121.223 -0.092 0.000 2.168 410 L HA -0.056 4.284 4.340 0.000 0.000 0.203 410 L C 2.155 178.931 176.870 -0.156 0.000 1.078 410 L CA 0.805 55.561 54.840 -0.140 0.000 0.780 410 L CB -0.426 41.469 42.059 -0.272 0.000 0.939 410 L HN 0.090 nan 8.230 nan 0.000 0.451 411 E N 0.613 120.699 120.200 -0.191 0.000 2.150 411 E HA -0.070 4.280 4.350 0.000 0.000 0.193 411 E C 0.072 176.518 176.600 -0.257 0.000 0.985 411 E CA 0.660 56.947 56.400 -0.189 0.000 0.814 411 E CB 0.068 29.667 29.700 -0.167 0.000 0.752 411 E HN 0.520 nan 8.360 nan 0.000 0.466 412 N N 0.996 119.450 118.700 -0.410 0.000 2.804 412 N HA 0.128 4.868 4.740 0.000 0.000 0.251 412 N C -2.415 172.896 175.510 -0.332 0.000 1.250 412 N CA -1.117 51.601 53.050 -0.553 0.000 0.820 412 N CB 1.478 39.161 38.487 -1.341 0.000 1.156 412 N HN -0.071 nan 8.380 nan 0.000 0.512 413 P HA -0.158 nan 4.420 nan 0.000 0.217 413 P C 1.277 178.643 177.300 0.111 0.000 1.148 413 P CA 1.111 64.212 63.100 0.001 0.000 0.828 413 P CB 0.364 32.049 31.700 -0.025 0.000 0.783 414 A N -2.070 120.826 122.820 0.127 0.000 2.168 414 A HA -0.099 4.221 4.320 0.000 0.000 0.215 414 A C 1.676 179.484 177.584 0.374 0.000 1.152 414 A CA 0.618 52.780 52.037 0.209 0.000 0.716 414 A CB -1.461 17.646 19.000 0.179 0.000 0.794 414 A HN 0.009 nan 8.150 nan 0.000 0.465 415 F N 0.063 120.097 119.950 0.140 0.000 2.126 415 F HA -0.215 4.312 4.527 0.000 0.000 0.299 415 F C 2.425 178.379 175.800 0.257 0.000 1.096 415 F CA 1.167 59.294 58.000 0.212 0.000 1.255 415 F CB -0.962 38.190 39.000 0.254 0.000 0.997 415 F HN 0.182 nan 8.300 nan 0.000 0.479 416 M N -0.725 119.113 119.600 0.396 0.000 2.106 416 M HA -0.274 4.206 4.480 0.000 0.000 0.259 416 M C 2.327 178.656 176.300 0.049 0.000 1.068 416 M CA 1.466 56.785 55.300 0.033 0.000 1.100 416 M CB -0.813 31.763 32.600 -0.040 0.000 1.351 416 M HN 0.131 nan 8.290 nan 0.000 0.404 417 L N 0.461 121.747 121.223 0.104 0.000 2.450 417 L HA -0.215 4.125 4.340 0.000 0.000 0.225 417 L C 2.130 179.037 176.870 0.063 0.000 1.145 417 L CA 0.794 55.681 54.840 0.077 0.000 0.801 417 L CB -0.183 41.932 42.059 0.092 0.000 0.924 417 L HN 0.408 nan 8.230 nan 0.000 0.447 418 L N -0.911 120.358 121.223 0.077 0.000 2.095 418 L HA -0.137 4.203 4.340 0.000 0.000 0.204 418 L C 1.174 178.064 176.870 0.034 0.000 1.080 418 L CA 1.234 56.104 54.840 0.051 0.000 0.759 418 L CB 0.023 42.111 42.059 0.047 0.000 0.914 418 L HN 0.275 nan 8.230 nan 0.000 0.439 419 D N -0.568 119.852 120.400 0.034 0.000 2.479 419 D HA 0.232 4.872 4.640 0.000 0.000 0.218 419 D C 0.179 176.482 176.300 0.005 0.000 1.177 419 D CA 0.037 54.049 54.000 0.020 0.000 0.830 419 D CB 0.753 41.572 40.800 0.032 0.000 1.014 419 D HN 0.213 nan 8.370 nan 0.000 0.503 420 L N 1.382 122.607 121.223 0.003 0.000 2.350 420 L HA 0.320 4.660 4.340 0.000 0.000 0.275 420 L C 0.808 177.680 176.870 0.004 0.000 1.099 420 L CA -0.258 54.580 54.840 -0.002 0.000 0.808 420 L CB 1.039 43.097 42.059 -0.002 0.000 1.149 420 L HN -0.298 nan 8.230 nan 0.000 0.442 421 K N 0.000 120.401 120.400 0.001 0.000 2.780 421 K HA 0.000 4.320 4.320 0.000 0.000 0.191 421 K CA 0.000 56.288 56.287 0.002 0.000 0.838 421 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543