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_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 1.052 121.451 120.400 -0.002 0.000 2.306 189 K HA 0.574 4.894 4.320 0.000 0.000 0.236 189 K C -1.429 175.169 176.600 -0.003 0.000 1.013 189 K CA -0.816 55.470 56.287 -0.003 0.000 0.857 189 K CB 1.481 33.980 32.500 -0.002 0.000 1.214 189 K HN -0.036 nan 8.250 nan 0.000 0.449 190 D N 1.129 121.527 120.400 -0.003 0.000 2.357 190 D HA 0.179 4.819 4.640 0.000 0.000 0.242 190 D C -0.160 176.137 176.300 -0.004 0.000 1.153 190 D CA 0.236 54.234 54.000 -0.004 0.000 0.918 190 D CB 0.672 41.469 40.800 -0.005 0.000 1.181 190 D HN 0.255 nan 8.370 nan 0.000 0.435 191 R N 0.324 120.821 120.500 -0.005 0.000 2.512 191 R HA 0.339 4.679 4.340 0.000 0.000 0.291 191 R C -1.416 174.881 176.300 -0.005 0.000 1.097 191 R CA -0.479 55.619 56.100 -0.004 0.000 0.940 191 R CB 0.952 31.250 30.300 -0.003 0.000 1.198 191 R HN 0.350 nan 8.270 nan 0.000 0.429 192 T N 2.800 117.352 114.554 -0.003 0.000 2.902 192 T HA 0.399 4.750 4.350 0.000 0.000 0.283 192 T C -0.939 173.760 174.700 -0.001 0.000 1.009 192 T CA -0.541 61.557 62.100 -0.004 0.000 1.051 192 T CB 1.587 70.453 68.868 -0.003 0.000 0.999 192 T HN 0.599 nan 8.240 nan 0.000 0.474 193 E N 1.817 122.016 120.200 -0.002 0.000 2.347 193 E HA 0.426 4.776 4.350 0.000 0.000 0.285 193 E C -2.685 173.918 176.600 0.004 0.000 0.925 193 E CA -1.480 54.921 56.400 0.002 0.000 0.779 193 E CB 1.221 30.920 29.700 -0.002 0.000 1.233 193 E HN 0.367 nan 8.360 nan 0.000 0.414 194 P HA 0.147 nan 4.420 nan 0.000 0.275 194 P C -1.080 176.235 177.300 0.026 0.000 1.228 194 P CA -0.555 62.555 63.100 0.017 0.000 0.786 194 P CB 0.694 32.407 31.700 0.021 0.000 0.927 195 V N 3.744 123.673 119.914 0.025 0.000 2.427 195 V HA 0.202 4.322 4.120 0.000 0.000 0.268 195 V C 0.572 176.708 176.094 0.070 0.000 1.046 195 V CA 0.305 62.633 62.300 0.047 0.000 0.970 195 V CB -0.341 31.499 31.823 0.028 0.000 1.001 195 V HN 0.521 nan 8.190 nan 0.000 0.476 196 K N 2.679 123.150 120.400 0.120 0.000 2.480 196 K HA 0.744 5.064 4.320 0.000 0.000 0.258 196 K C 0.583 177.242 176.600 0.099 0.000 0.990 196 K CA -0.116 56.226 56.287 0.091 0.000 0.857 196 K CB 2.352 34.896 32.500 0.073 0.000 1.384 196 K HN 0.800 nan 8.250 nan 0.000 0.446 197 G N 1.270 110.101 108.800 0.052 0.000 2.531 197 G HA2 -0.376 3.585 3.960 0.000 0.000 0.274 197 G HA3 -0.376 3.585 3.960 0.000 0.000 0.274 197 G C 0.408 175.329 174.900 0.035 0.000 1.159 197 G CA 0.648 45.774 45.100 0.043 0.000 0.969 197 G HN 0.584 nan 8.290 nan 0.000 0.554 198 F N 1.496 121.355 119.950 -0.151 0.000 2.365 198 F HA 0.094 4.621 4.527 0.000 0.000 0.300 198 F C 2.582 178.302 175.800 -0.133 0.000 1.090 198 F CA 2.214 60.120 58.000 -0.157 0.000 1.408 198 F CB -0.209 38.671 39.000 -0.201 0.000 1.060 198 F HN 0.530 nan 8.300 nan 0.000 0.534 199 H N -0.771 118.352 119.070 0.088 0.000 2.518 199 H HA -0.101 4.455 4.556 0.000 0.000 0.289 199 H C 2.002 177.284 175.328 -0.077 0.000 1.051 199 H CA 1.055 57.112 56.048 0.016 0.000 1.280 199 H CB -0.023 29.767 29.762 0.047 0.000 1.380 199 H HN 0.230 nan 8.280 nan 0.000 0.566 200 K N 0.257 120.642 120.400 -0.025 0.000 2.217 200 K HA -0.000 4.320 4.320 0.000 0.000 0.202 200 K C 2.354 178.875 176.600 -0.132 0.000 1.051 200 K CA 0.648 56.900 56.287 -0.059 0.000 0.952 200 K CB 0.144 32.612 32.500 -0.052 0.000 0.736 200 K HN 0.251 nan 8.250 nan 0.000 0.453 201 A N 1.237 123.889 122.820 -0.280 0.000 1.930 201 A HA -0.156 4.164 4.320 0.000 0.000 0.217 201 A C 2.061 179.528 177.584 -0.195 0.000 1.175 201 A CA 1.196 53.041 52.037 -0.320 0.000 0.627 201 A CB -0.344 18.277 19.000 -0.632 0.000 0.815 201 A HN 0.229 nan 8.150 nan 0.000 0.443 202 M N -0.404 119.107 119.600 -0.148 0.000 2.099 202 M HA -0.132 4.348 4.480 0.000 0.000 0.262 202 M C 2.033 178.310 176.300 -0.039 0.000 1.067 202 M CA 1.663 56.930 55.300 -0.055 0.000 1.124 202 M CB -0.267 32.340 32.600 0.011 0.000 1.353 202 M HN 0.265 nan 8.290 nan 0.000 0.410 203 V N 1.036 120.929 119.914 -0.035 0.000 2.250 203 V HA -0.369 3.751 4.120 0.000 0.000 0.250 203 V C 2.260 178.335 176.094 -0.032 0.000 1.060 203 V CA 2.540 64.823 62.300 -0.027 0.000 1.030 203 V CB -1.044 30.766 31.823 -0.022 0.000 0.643 203 V HN 0.561 nan 8.190 nan 0.000 0.445 204 K N -0.355 120.018 120.400 -0.045 0.000 2.103 204 K HA -0.145 4.175 4.320 0.000 0.000 0.204 204 K C 2.096 178.678 176.600 -0.031 0.000 1.052 204 K CA 1.892 58.156 56.287 -0.039 0.000 0.945 204 K CB -0.395 32.077 32.500 -0.046 0.000 0.722 204 K HN 0.472 nan 8.250 nan 0.000 0.443 205 T N 1.409 115.939 114.554 -0.039 0.000 2.708 205 T HA -0.093 4.258 4.350 0.000 0.000 0.266 205 T C 1.767 176.463 174.700 -0.006 0.000 1.037 205 T CA 1.466 63.552 62.100 -0.023 0.000 1.146 205 T CB -0.062 68.788 68.868 -0.029 0.000 0.865 205 T HN 0.174 nan 8.240 nan 0.000 0.435 206 M N 1.379 120.973 119.600 -0.010 0.000 2.175 206 M HA 0.057 4.538 4.480 0.000 0.000 0.264 206 M C 2.566 178.864 176.300 -0.003 0.000 1.063 206 M CA 1.026 56.324 55.300 -0.004 0.000 1.119 206 M CB -1.456 31.136 32.600 -0.012 0.000 1.377 206 M HN 0.126 nan 8.290 nan 0.000 0.415 207 S N 1.153 116.848 115.700 -0.008 0.000 2.400 207 S HA -0.062 4.408 4.470 0.000 0.000 0.232 207 S C 2.057 176.660 174.600 0.004 0.000 1.025 207 S CA 1.312 59.509 58.200 -0.006 0.000 0.993 207 S CB -0.300 62.894 63.200 -0.010 0.000 0.808 207 S HN 0.581 nan 8.310 nan 0.000 0.478 208 A N 1.089 123.913 122.820 0.005 0.000 1.970 208 A HA 0.350 4.670 4.320 0.000 0.000 0.216 208 A C 2.237 179.838 177.584 0.029 0.000 1.170 208 A CA 1.200 53.243 52.037 0.010 0.000 0.645 208 A CB -0.718 18.284 19.000 0.004 0.000 0.816 208 A HN 0.486 nan 8.150 nan 0.000 0.447 209 A N -0.107 122.739 122.820 0.043 0.000 2.121 209 A HA 0.074 4.394 4.320 0.000 0.000 0.218 209 A C 1.930 179.583 177.584 0.115 0.000 1.154 209 A CA 1.015 53.111 52.037 0.097 0.000 0.679 209 A CB -0.601 18.473 19.000 0.123 0.000 0.795 209 A HN 0.475 nan 8.150 nan 0.000 0.458 210 L N -0.852 120.402 121.223 0.053 0.000 2.187 210 L HA -0.211 4.129 4.340 0.000 0.000 0.213 210 L C 2.136 179.041 176.870 0.059 0.000 1.100 210 L CA 1.493 56.358 54.840 0.043 0.000 0.765 210 L CB -0.367 41.701 42.059 0.015 0.000 0.904 210 L HN 0.309 nan 8.230 nan 0.000 0.437 211 K N -0.034 120.398 120.400 0.052 0.000 2.504 211 K HA 0.100 4.420 4.320 0.000 0.000 0.195 211 K C 0.287 176.919 176.600 0.054 0.000 1.036 211 K CA 0.440 56.752 56.287 0.041 0.000 0.984 211 K CB 0.090 32.604 32.500 0.023 0.000 0.788 211 K HN 0.267 nan 8.250 nan 0.000 0.488 212 I N 2.916 123.543 120.570 0.095 0.000 2.339 212 I HA 0.169 4.339 4.170 0.000 0.000 0.290 212 I C -2.340 173.883 176.117 0.176 0.000 0.994 212 I CA -2.738 58.607 61.300 0.075 0.000 1.191 212 I CB 1.406 39.395 38.000 -0.018 0.000 1.343 212 I HN -0.218 nan 8.210 nan 0.000 0.458 213 P HA 0.148 nan 4.420 nan 0.000 0.277 213 P C -0.873 176.561 177.300 0.223 0.000 1.354 213 P CA -0.157 63.049 63.100 0.178 0.000 0.891 213 P CB -0.052 31.716 31.700 0.113 0.000 1.058 214 H N 2.747 121.882 119.070 0.108 0.000 2.690 214 H HA 0.304 4.860 4.556 0.000 0.000 0.314 214 H C -0.299 175.133 175.328 0.173 0.000 1.069 214 H CA 0.211 56.326 56.048 0.112 0.000 1.436 214 H CB 0.010 29.800 29.762 0.047 0.000 1.462 214 H HN 0.313 nan 8.280 nan 0.000 0.511 215 F N 2.434 122.431 119.950 0.079 0.000 2.422 215 F HA 0.613 5.140 4.527 0.000 0.000 0.333 215 F C 0.283 176.103 175.800 0.033 0.000 1.095 215 F CA -0.703 57.292 58.000 -0.009 0.000 1.038 215 F CB 1.287 40.081 39.000 -0.342 0.000 1.156 215 F HN 0.523 nan 8.300 nan 0.000 0.483 216 G N 4.381 112.660 108.800 -0.870 0.000 2.513 216 G HA2 0.500 4.460 3.960 0.000 0.000 0.317 216 G HA3 0.500 4.460 3.960 0.000 0.000 0.317 216 G C -2.606 171.807 174.900 -0.812 0.000 1.277 216 G CA -0.598 44.163 45.100 -0.565 0.000 0.955 216 G HN 0.789 nan 8.290 nan 0.000 0.484 217 Y N 0.978 120.997 120.300 -0.468 0.000 2.470 217 Y HA 0.607 5.158 4.550 0.000 0.000 0.341 217 Y C -0.812 175.080 175.900 -0.013 0.000 1.021 217 Y CA -1.271 56.681 58.100 -0.247 0.000 1.025 217 Y CB 1.491 39.922 38.460 -0.048 0.000 1.266 217 Y HN 0.680 nan 8.280 nan 0.000 0.448 218 C N 4.590 123.537 119.300 -0.587 0.000 2.707 218 C HA 0.770 5.230 4.460 0.000 0.000 0.313 218 C C -0.889 173.868 174.990 -0.388 0.000 1.209 218 C CA -0.406 58.403 59.018 -0.349 0.000 1.635 218 C CB 1.720 29.184 27.740 -0.459 0.000 2.206 218 C HN 0.916 nan 8.230 nan 0.000 0.485 219 D N -0.182 120.216 120.400 -0.002 0.000 2.643 219 D HA 0.430 5.070 4.640 0.000 0.000 0.283 219 D C -1.498 174.902 176.300 0.166 0.000 1.242 219 D CA -0.327 53.715 54.000 0.069 0.000 0.863 219 D CB 1.748 42.638 40.800 0.150 0.000 1.382 219 D HN 0.776 nan 8.370 nan 0.000 0.444 220 E N 0.326 120.597 120.200 0.118 0.000 2.187 220 E HA 0.569 4.920 4.350 0.000 0.000 0.268 220 E C -1.477 175.159 176.600 0.061 0.000 0.896 220 E CA -0.906 55.527 56.400 0.056 0.000 0.766 220 E CB 2.103 31.823 29.700 0.033 0.000 1.142 220 E HN 0.112 nan 8.360 nan 0.000 0.408 221 V N 2.628 122.561 119.914 0.032 0.000 2.555 221 V HA 0.341 4.461 4.120 0.000 0.000 0.302 221 V C -1.246 174.828 176.094 -0.033 0.000 1.038 221 V CA -0.707 61.606 62.300 0.023 0.000 0.887 221 V CB 1.836 33.688 31.823 0.047 0.000 0.991 221 V HN 0.887 nan 8.190 nan 0.000 0.434 222 D N 5.359 125.735 120.400 -0.040 0.000 2.428 222 D HA 0.268 4.908 4.640 0.000 0.000 0.221 222 D C 0.472 176.730 176.300 -0.069 0.000 1.123 222 D CA -0.045 53.924 54.000 -0.053 0.000 0.869 222 D CB 1.031 41.807 40.800 -0.040 0.000 1.032 222 D HN 0.615 nan 8.370 nan 0.000 0.506 223 L N 3.277 124.453 121.223 -0.079 0.000 2.685 223 L HA 0.056 4.396 4.340 0.000 0.000 0.233 223 L C 1.754 178.584 176.870 -0.066 0.000 1.173 223 L CA -0.040 54.751 54.840 -0.082 0.000 0.961 223 L CB 0.003 41.992 42.059 -0.116 0.000 1.217 223 L HN 0.322 nan 8.230 nan 0.000 0.478 224 T N -0.414 114.105 114.554 -0.058 0.000 2.674 224 T HA -0.220 4.130 4.350 0.000 0.000 0.265 224 T C 1.734 176.411 174.700 -0.038 0.000 1.039 224 T CA 1.498 63.573 62.100 -0.043 0.000 1.150 224 T CB 0.070 68.914 68.868 -0.039 0.000 0.864 224 T HN 0.199 nan 8.240 nan 0.000 0.427 225 E N 0.795 120.965 120.200 -0.051 0.000 2.118 225 E HA -0.038 4.312 4.350 0.000 0.000 0.195 225 E C 1.975 178.535 176.600 -0.066 0.000 0.992 225 E CA 0.722 57.089 56.400 -0.055 0.000 0.804 225 E CB -0.528 29.131 29.700 -0.069 0.000 0.741 225 E HN 0.344 nan 8.360 nan 0.000 0.458 226 L N -0.498 120.681 121.223 -0.074 0.000 2.109 226 L HA -0.110 4.230 4.340 0.000 0.000 0.207 226 L C 2.053 178.911 176.870 -0.020 0.000 1.086 226 L CA 0.818 55.592 54.840 -0.110 0.000 0.760 226 L CB -0.183 41.819 42.059 -0.094 0.000 0.910 226 L HN 0.116 nan 8.230 nan 0.000 0.437 227 V N 0.544 120.500 119.914 0.070 0.000 2.343 227 V HA -0.327 3.793 4.120 0.000 0.000 0.247 227 V C 2.560 178.674 176.094 0.034 0.000 1.051 227 V CA 2.204 64.595 62.300 0.151 0.000 1.036 227 V CB -0.592 31.299 31.823 0.114 0.000 0.654 227 V HN 0.517 nan 8.190 nan 0.000 0.451 228 K N 0.266 120.662 120.400 -0.005 0.000 2.002 228 K HA -0.222 4.098 4.320 0.000 0.000 0.209 228 K C 2.228 178.802 176.600 -0.044 0.000 1.048 228 K CA 2.000 58.274 56.287 -0.022 0.000 0.930 228 K CB -0.421 32.066 32.500 -0.021 0.000 0.714 228 K HN 0.318 nan 8.250 nan 0.000 0.438 229 L N 1.936 123.116 121.223 -0.071 0.000 2.021 229 L HA -0.217 4.123 4.340 0.000 0.000 0.215 229 L C 2.702 179.504 176.870 -0.112 0.000 1.074 229 L CA 1.991 56.776 54.840 -0.092 0.000 0.760 229 L CB -0.516 41.459 42.059 -0.141 0.000 0.889 229 L HN 0.271 nan 8.230 nan 0.000 0.433 230 R N -0.912 119.466 120.500 -0.202 0.000 2.120 230 R HA -0.153 4.187 4.340 0.000 0.000 0.234 230 R C 2.071 178.303 176.300 -0.113 0.000 1.123 230 R CA 1.306 57.274 56.100 -0.220 0.000 0.975 230 R CB -0.179 29.834 30.300 -0.477 0.000 0.866 230 R HN 0.432 nan 8.270 nan 0.000 0.446 231 E N 0.895 121.048 120.200 -0.079 0.000 2.110 231 E HA -0.194 4.156 4.350 0.000 0.000 0.193 231 E C 1.755 178.337 176.600 -0.029 0.000 0.988 231 E CA 1.316 57.688 56.400 -0.047 0.000 0.804 231 E CB -0.036 29.647 29.700 -0.029 0.000 0.745 231 E HN 0.546 nan 8.360 nan 0.000 0.458 232 E N 0.134 120.321 120.200 -0.022 0.000 2.150 232 E HA -0.067 4.283 4.350 0.000 0.000 0.193 232 E C 2.101 178.706 176.600 0.008 0.000 0.985 232 E CA 0.555 56.951 56.400 -0.007 0.000 0.814 232 E CB 0.072 29.770 29.700 -0.004 0.000 0.752 232 E HN 0.209 nan 8.360 nan 0.000 0.466 233 L N 0.356 121.593 121.223 0.023 0.000 2.463 233 L HA 0.037 4.377 4.340 0.000 0.000 0.219 233 L C 2.365 179.270 176.870 0.058 0.000 1.088 233 L CA 0.166 55.038 54.840 0.053 0.000 0.849 233 L CB -0.081 42.047 42.059 0.115 0.000 1.012 233 L HN -0.007 nan 8.230 nan 0.000 0.468 234 K N 0.872 121.294 120.400 0.035 0.000 2.059 234 K HA -0.213 4.107 4.320 0.000 0.000 0.212 234 K C -0.487 176.163 176.600 0.083 0.000 1.050 234 K CA 1.891 58.202 56.287 0.040 0.000 0.927 234 K CB -0.759 31.734 32.500 -0.012 0.000 0.714 234 K HN 0.210 nan 8.250 nan 0.000 0.447 235 P HA -0.129 nan 4.420 nan 0.000 0.215 235 P C 1.238 178.627 177.300 0.149 0.000 1.157 235 P CA 1.197 64.347 63.100 0.083 0.000 0.863 235 P CB 0.010 31.726 31.700 0.026 0.000 0.787 236 I N 0.036 120.653 120.570 0.079 0.000 2.163 236 I HA -0.244 3.926 4.170 0.000 0.000 0.243 236 I C 2.456 178.602 176.117 0.048 0.000 1.085 236 I CA 1.837 63.160 61.300 0.039 0.000 1.347 236 I CB -1.415 36.578 38.000 -0.012 0.000 1.044 236 I HN -0.122 nan 8.210 nan 0.000 0.408 237 A N 0.109 122.986 122.820 0.094 0.000 1.902 237 A HA -0.256 4.064 4.320 0.000 0.000 0.217 237 A C 2.348 180.036 177.584 0.173 0.000 1.181 237 A CA 1.773 53.907 52.037 0.162 0.000 0.623 237 A CB -1.183 17.929 19.000 0.186 0.000 0.818 237 A HN 0.499 nan 8.150 nan 0.000 0.443 238 F N 1.055 121.027 119.950 0.037 0.000 2.102 238 F HA -0.047 4.480 4.527 0.000 0.000 0.298 238 F C 2.418 178.234 175.800 0.027 0.000 1.105 238 F CA 1.430 59.447 58.000 0.029 0.000 1.239 238 F CB -0.369 38.638 39.000 0.011 0.000 0.991 238 F HN 0.235 nan 8.300 nan 0.000 0.474 239 A N 0.845 123.720 122.820 0.092 0.000 1.978 239 A HA -0.186 4.134 4.320 0.000 0.000 0.220 239 A C 2.133 179.647 177.584 -0.117 0.000 1.170 239 A CA 1.630 53.644 52.037 -0.037 0.000 0.636 239 A CB -0.719 18.325 19.000 0.074 0.000 0.810 239 A HN 0.547 nan 8.150 nan 0.000 0.448 240 R N -1.415 119.052 120.500 -0.055 0.000 2.334 240 R HA 0.238 4.578 4.340 0.000 0.000 0.220 240 R C 1.145 177.446 176.300 0.001 0.000 0.917 240 R CA 0.476 56.572 56.100 -0.007 0.000 1.073 240 R CB -0.080 30.251 30.300 0.052 0.000 1.056 240 R HN 0.667 nan 8.270 nan 0.000 0.506 241 G N 1.153 109.874 108.800 -0.131 0.000 2.143 241 G HA2 -0.213 3.747 3.960 0.000 0.000 0.249 241 G HA3 -0.213 3.747 3.960 0.000 0.000 0.249 241 G C 0.013 174.877 174.900 -0.061 0.000 0.981 241 G CA -0.272 44.739 45.100 -0.149 0.000 0.665 241 G HN 0.150 nan 8.290 nan 0.000 0.528 242 I N 0.786 121.371 120.570 0.024 0.000 2.377 242 I HA 0.368 4.538 4.170 0.000 0.000 0.293 242 I C 0.525 176.680 176.117 0.063 0.000 0.987 242 I CA -1.245 60.077 61.300 0.037 0.000 1.185 242 I CB 1.526 39.567 38.000 0.068 0.000 1.341 242 I HN 0.004 nan 8.210 nan 0.000 0.455 243 K N 5.309 125.731 120.400 0.036 0.000 2.297 243 K HA 0.328 4.648 4.320 0.000 0.000 0.286 243 K C -0.644 175.967 176.600 0.019 0.000 1.053 243 K CA -0.696 55.623 56.287 0.053 0.000 0.940 243 K CB 1.294 33.820 32.500 0.044 0.000 1.019 243 K HN 0.267 nan 8.250 nan 0.000 0.475 244 L N 3.436 124.673 121.223 0.023 0.000 2.283 244 L HA 0.152 4.492 4.340 0.000 0.000 0.281 244 L C 0.209 177.037 176.870 -0.071 0.000 1.033 244 L CA 0.106 54.939 54.840 -0.011 0.000 0.848 244 L CB 0.766 42.847 42.059 0.038 0.000 1.226 244 L HN 0.713 nan 8.230 nan 0.000 0.429 245 S N 3.462 119.111 115.700 -0.084 0.000 2.566 245 S HA 0.385 4.855 4.470 0.000 0.000 0.277 245 S C 1.041 175.482 174.600 -0.265 0.000 1.150 245 S CA -0.227 57.877 58.200 -0.160 0.000 1.032 245 S CB 0.057 63.252 63.200 -0.010 0.000 1.157 245 S HN 0.428 nan 8.310 nan 0.000 0.507 246 F N 0.240 120.158 119.950 -0.053 0.000 2.367 246 F HA 0.148 4.675 4.527 0.000 0.000 0.298 246 F C 2.560 178.046 175.800 -0.524 0.000 1.094 246 F CA 0.331 58.143 58.000 -0.313 0.000 1.409 246 F CB -0.483 38.125 39.000 -0.652 0.000 1.064 246 F HN 0.249 nan 8.300 nan 0.000 0.528 247 M N 0.224 119.769 119.600 -0.091 0.000 2.106 247 M HA -0.155 4.325 4.480 0.000 0.000 0.259 247 M C -0.521 175.814 176.300 0.058 0.000 1.068 247 M CA 2.001 57.336 55.300 0.058 0.000 1.100 247 M CB -2.271 30.429 32.600 0.168 0.000 1.351 247 M HN -0.024 nan 8.290 nan 0.000 0.404 248 P HA -0.116 nan 4.420 nan 0.000 0.218 248 P C 1.341 178.527 177.300 -0.191 0.000 1.149 248 P CA 1.218 64.217 63.100 -0.168 0.000 0.817 248 P CB -0.239 31.246 31.700 -0.359 0.000 0.785 249 F N -2.153 117.765 119.950 -0.053 0.000 2.113 249 F HA -0.108 4.419 4.527 0.000 0.000 0.297 249 F C 2.072 177.988 175.800 0.192 0.000 1.103 249 F CA 0.999 59.000 58.000 0.002 0.000 1.248 249 F CB -1.417 37.543 39.000 -0.067 0.000 0.999 249 F HN -0.170 nan 8.300 nan 0.000 0.475 250 F N -0.121 120.078 119.950 0.417 0.000 2.126 250 F HA -0.187 4.340 4.527 0.000 0.000 0.299 250 F C 2.213 178.341 175.800 0.548 0.000 1.096 250 F CA 0.654 58.951 58.000 0.495 0.000 1.255 250 F CB -1.362 37.979 39.000 0.568 0.000 0.997 250 F HN -0.082 nan 8.300 nan 0.000 0.479 251 L N 0.046 121.597 121.223 0.547 0.000 2.027 251 L HA -0.174 4.166 4.340 0.000 0.000 0.206 251 L C 2.421 179.480 176.870 0.316 0.000 1.074 251 L CA 1.660 56.743 54.840 0.406 0.000 0.745 251 L CB -1.537 40.679 42.059 0.262 0.000 0.898 251 L HN 0.063 nan 8.230 nan 0.000 0.433 252 K N 0.010 120.538 120.400 0.214 0.000 2.097 252 K HA -0.073 4.248 4.320 0.000 0.000 0.206 252 K C 2.022 178.717 176.600 0.158 0.000 1.049 252 K CA 1.438 57.807 56.287 0.137 0.000 0.933 252 K CB -0.272 32.250 32.500 0.036 0.000 0.717 252 K HN 0.233 nan 8.250 nan 0.000 0.442 253 A N 0.340 123.302 122.820 0.237 0.000 1.898 253 A HA 0.024 4.344 4.320 0.000 0.000 0.216 253 A C 2.341 180.235 177.584 0.517 0.000 1.181 253 A CA 1.706 53.888 52.037 0.242 0.000 0.620 253 A CB -0.980 18.075 19.000 0.093 0.000 0.819 253 A HN 0.375 nan 8.150 nan 0.000 0.442 254 A N -0.349 122.901 122.820 0.715 0.000 1.892 254 A HA -0.189 4.131 4.320 0.000 0.000 0.218 254 A C 2.534 180.292 177.584 0.290 0.000 1.188 254 A CA 2.488 54.883 52.037 0.597 0.000 0.631 254 A CB -1.000 18.302 19.000 0.503 0.000 0.822 254 A HN 0.688 nan 8.150 nan 0.000 0.447 255 S N -0.630 115.207 115.700 0.227 0.000 2.371 255 S HA -0.048 4.422 4.470 0.000 0.000 0.224 255 S C 1.965 176.717 174.600 0.254 0.000 1.029 255 S CA 1.188 59.493 58.200 0.176 0.000 0.978 255 S CB -0.532 62.863 63.200 0.326 0.000 0.833 255 S HN 0.471 nan 8.310 nan 0.000 0.466 256 L N 1.040 122.392 121.223 0.216 0.000 2.079 256 L HA -0.043 4.297 4.340 0.000 0.000 0.210 256 L C 2.863 179.954 176.870 0.369 0.000 1.081 256 L CA 1.293 56.255 54.840 0.204 0.000 0.752 256 L CB -1.112 40.905 42.059 -0.071 0.000 0.896 256 L HN 0.518 nan 8.230 nan 0.000 0.433 257 G N 0.151 109.223 108.800 0.454 0.000 2.418 257 G HA2 -0.203 3.758 3.960 0.000 0.000 0.217 257 G HA3 -0.203 3.758 3.960 0.000 0.000 0.217 257 G C 1.603 176.854 174.900 0.585 0.000 1.158 257 G CA 0.504 45.933 45.100 0.548 0.000 0.771 257 G HN 0.263 nan 8.290 nan 0.000 0.545 258 L N 0.084 121.505 121.223 0.330 0.000 2.131 258 L HA 0.019 4.359 4.340 0.000 0.000 0.210 258 L C 2.819 179.784 176.870 0.158 0.000 1.092 258 L CA 0.265 55.125 54.840 0.034 0.000 0.759 258 L CB -0.393 41.335 42.059 -0.552 0.000 0.903 258 L HN 0.176 nan 8.230 nan 0.000 0.435 259 L N -0.650 120.726 121.223 0.255 0.000 2.079 259 L HA -0.226 4.114 4.340 0.000 0.000 0.210 259 L C 2.745 179.648 176.870 0.054 0.000 1.081 259 L CA 1.155 56.105 54.840 0.182 0.000 0.752 259 L CB -0.465 41.689 42.059 0.158 0.000 0.896 259 L HN 0.390 nan 8.230 nan 0.000 0.433 260 Q N -0.846 118.965 119.800 0.019 0.000 2.269 260 Q HA 0.029 4.369 4.340 0.000 0.000 0.201 260 Q C 0.250 175.870 176.000 -0.632 0.000 0.946 260 Q CA 0.948 56.559 55.803 -0.321 0.000 0.877 260 Q CB 0.276 28.763 28.738 -0.418 0.000 0.963 260 Q HN 0.399 nan 8.270 nan 0.000 0.472 261 F N 1.248 121.260 119.950 0.103 0.000 2.530 261 F HA 0.282 4.809 4.527 0.000 0.000 0.318 261 F C -1.576 174.222 175.800 -0.004 0.000 1.356 261 F CA -2.001 56.023 58.000 0.040 0.000 1.135 261 F CB 1.161 40.174 39.000 0.021 0.000 1.315 261 F HN -0.057 nan 8.300 nan 0.000 0.549 262 P HA -0.165 nan 4.420 nan 0.000 0.225 262 P C 1.956 179.400 177.300 0.240 0.000 1.148 262 P CA 1.151 64.365 63.100 0.191 0.000 0.779 262 P CB 0.589 32.411 31.700 0.204 0.000 0.780 263 I N -0.497 120.224 120.570 0.252 0.000 2.567 263 I HA -0.181 3.989 4.170 0.000 0.000 0.257 263 I C 1.859 177.928 176.117 -0.081 0.000 1.184 263 I CA 0.931 62.266 61.300 0.059 0.000 1.451 263 I CB -0.132 37.928 38.000 0.099 0.000 1.089 263 I HN -0.150 nan 8.210 nan 0.000 0.441 264 L N -0.078 121.090 121.223 -0.091 0.000 2.478 264 L HA -0.038 4.302 4.340 0.000 0.000 0.223 264 L C 0.709 177.550 176.870 -0.049 0.000 1.140 264 L CA 0.427 55.171 54.840 -0.159 0.000 0.842 264 L CB -0.550 41.253 42.059 -0.427 0.000 0.953 264 L HN 0.215 nan 8.230 nan 0.000 0.452 265 N N 0.828 119.493 118.700 -0.058 0.000 2.990 265 N HA 0.500 5.240 4.740 0.000 0.000 0.288 265 N C -0.727 174.786 175.510 0.004 0.000 1.624 265 N CA -0.055 52.994 53.050 -0.002 0.000 0.961 265 N CB 0.556 39.014 38.487 -0.048 0.000 1.259 265 N HN 0.179 nan 8.380 nan 0.000 0.489 266 A N -0.198 122.590 122.820 -0.053 0.000 2.588 266 A HA 0.837 5.157 4.320 0.000 0.000 0.290 266 A C -1.024 176.494 177.584 -0.110 0.000 1.136 266 A CA -0.612 51.336 52.037 -0.148 0.000 0.681 266 A CB 1.433 20.202 19.000 -0.385 0.000 1.282 266 A HN 0.206 nan 8.150 nan 0.000 0.421 267 S N -1.208 114.417 115.700 -0.125 0.000 2.569 267 S HA 0.749 5.219 4.470 0.000 0.000 0.280 267 S C -0.806 173.738 174.600 -0.093 0.000 1.111 267 S CA -0.039 58.112 58.200 -0.082 0.000 0.887 267 S CB 1.779 64.955 63.200 -0.040 0.000 1.095 267 S HN 1.886 nan 8.310 nan 0.000 0.476 268 V N 0.178 120.051 119.914 -0.068 0.000 2.864 268 V HA 0.787 4.907 4.120 0.000 0.000 0.314 268 V C -0.566 175.508 176.094 -0.033 0.000 1.073 268 V CA -1.058 61.208 62.300 -0.056 0.000 0.956 268 V CB 1.700 33.488 31.823 -0.058 0.000 1.023 268 V HN 0.900 nan 8.190 nan 0.000 0.435 269 D N 1.501 121.887 120.400 -0.024 0.000 2.433 269 D HA 0.149 4.790 4.640 0.000 0.000 0.255 269 D C 0.927 177.220 176.300 -0.011 0.000 1.226 269 D CA -0.114 53.878 54.000 -0.013 0.000 1.015 269 D CB 0.821 41.617 40.800 -0.007 0.000 1.091 269 D HN 0.684 nan 8.370 nan 0.000 0.527 270 E N -0.120 120.076 120.200 -0.007 0.000 2.097 270 E HA -0.236 4.114 4.350 0.000 0.000 0.196 270 E C 0.998 177.594 176.600 -0.006 0.000 1.000 270 E CA 1.784 58.180 56.400 -0.006 0.000 0.804 270 E CB -0.389 29.309 29.700 -0.003 0.000 0.740 270 E HN 0.599 nan 8.360 nan 0.000 0.454 271 N N -1.446 117.250 118.700 -0.006 0.000 2.336 271 N HA 0.044 4.784 4.740 0.000 0.000 0.189 271 N C -0.407 175.098 175.510 -0.009 0.000 1.113 271 N CA 0.365 53.411 53.050 -0.006 0.000 0.858 271 N CB 0.167 38.652 38.487 -0.004 0.000 0.970 271 N HN 0.132 nan 8.380 nan 0.000 0.471 272 C N 1.847 121.140 119.300 -0.013 0.000 4.354 272 C HA -0.138 4.322 4.460 0.000 0.000 0.307 272 C C 1.452 176.435 174.990 -0.013 0.000 1.318 272 C CA 0.157 59.164 59.018 -0.017 0.000 2.060 272 C CB -1.621 26.108 27.740 -0.019 0.000 1.283 272 C HN 0.488 nan 8.230 nan 0.000 0.723 273 Q N -0.222 119.573 119.800 -0.009 0.000 2.373 273 Q HA 0.170 4.510 4.340 0.000 0.000 0.210 273 Q C 0.468 176.469 176.000 0.001 0.000 0.913 273 Q CA 0.941 56.742 55.803 -0.003 0.000 0.911 273 Q CB 0.205 28.943 28.738 -0.000 0.000 1.040 273 Q HN 0.920 nan 8.270 nan 0.000 0.521 274 N N 0.102 118.800 118.700 -0.003 0.000 2.242 274 N HA 0.471 5.211 4.740 0.000 0.000 0.292 274 N C -1.523 173.977 175.510 -0.017 0.000 1.125 274 N CA -0.466 52.586 53.050 0.004 0.000 0.783 274 N CB 2.661 41.156 38.487 0.013 0.000 1.558 274 N HN -0.003 nan 8.380 nan 0.000 0.472 275 I N 0.707 121.268 120.570 -0.016 0.000 2.354 275 I HA 0.416 4.586 4.170 0.000 0.000 0.292 275 I C -0.785 175.303 176.117 -0.048 0.000 0.989 275 I CA -0.239 61.002 61.300 -0.097 0.000 1.188 275 I CB 1.061 38.925 38.000 -0.228 0.000 1.342 275 I HN 0.446 nan 8.210 nan 0.000 0.457 276 T N 7.218 121.731 114.554 -0.068 0.000 2.738 276 T HA 0.318 4.668 4.350 0.000 0.000 0.298 276 T C -0.703 173.962 174.700 -0.058 0.000 0.962 276 T CA 0.056 62.160 62.100 0.006 0.000 0.972 276 T CB -0.211 68.667 68.868 0.016 0.000 0.928 276 T HN 0.267 nan 8.240 nan 0.000 0.474 277 Y N 3.334 123.645 120.300 0.018 0.000 2.496 277 Y HA 0.190 4.740 4.550 -0.000 0.000 0.334 277 Y C 1.259 177.180 175.900 0.035 0.000 1.080 277 Y CA -0.277 57.838 58.100 0.025 0.000 1.355 277 Y CB 0.390 38.862 38.460 0.020 0.000 1.193 277 Y HN 0.276 nan 8.280 nan 0.000 0.523 278 K N 2.622 123.116 120.400 0.156 0.000 2.183 278 K HA 0.506 4.826 4.320 0.000 0.000 0.274 278 K C 0.415 177.110 176.600 0.158 0.000 1.009 278 K CA -0.201 56.164 56.287 0.131 0.000 0.888 278 K CB 1.775 34.334 32.500 0.099 0.000 1.078 278 K HN 0.768 nan 8.250 nan 0.000 0.459 279 A N 2.511 125.398 122.820 0.113 0.000 1.975 279 A HA 0.017 4.338 4.320 0.000 0.000 0.215 279 A C 0.750 178.353 177.584 0.033 0.000 1.170 279 A CA 0.652 52.733 52.037 0.073 0.000 0.656 279 A CB 0.175 19.194 19.000 0.031 0.000 0.821 279 A HN 0.588 nan 8.150 nan 0.000 0.449 280 S N 0.574 116.311 115.700 0.063 0.000 2.548 280 S HA 0.255 4.725 4.470 0.000 0.000 0.277 280 S C -0.446 174.274 174.600 0.200 0.000 1.315 280 S CA -0.280 57.952 58.200 0.053 0.000 1.050 280 S CB 0.026 63.262 63.200 0.060 0.000 0.918 280 S HN 0.559 nan 8.310 nan 0.000 0.497 281 H N 2.902 122.001 119.070 0.048 0.000 2.914 281 H HA 0.194 4.750 4.556 0.000 0.000 0.264 281 H C -0.466 174.910 175.328 0.080 0.000 1.433 281 H CA -0.720 55.362 56.048 0.056 0.000 1.342 281 H CB -0.025 29.760 29.762 0.039 0.000 1.582 281 H HN 0.352 nan 8.280 nan 0.000 0.525 282 N N 4.125 122.950 118.700 0.209 0.000 2.558 282 N HA 0.174 4.914 4.740 0.000 0.000 0.233 282 N C -0.385 175.236 175.510 0.186 0.000 1.038 282 N CA -0.136 53.011 53.050 0.162 0.000 0.934 282 N CB 0.825 39.385 38.487 0.121 0.000 1.175 282 N HN 0.518 nan 8.380 nan 0.000 0.512 283 I N 0.755 121.445 120.570 0.201 0.000 2.304 283 I HA 0.267 4.437 4.170 0.000 0.000 0.291 283 I C 1.236 177.479 176.117 0.209 0.000 1.018 283 I CA -0.881 60.576 61.300 0.262 0.000 1.260 283 I CB 1.083 39.269 38.000 0.310 0.000 1.390 283 I HN 0.299 nan 8.210 nan 0.000 0.475 284 G N 7.477 116.390 108.800 0.188 0.000 2.441 284 G HA2 0.348 4.308 3.960 0.000 0.000 0.243 284 G HA3 0.348 4.308 3.960 0.000 0.000 0.243 284 G C -0.201 174.777 174.900 0.130 0.000 1.281 284 G CA -0.331 44.845 45.100 0.127 0.000 0.854 284 G HN 0.436 nan 8.290 nan 0.000 0.560 285 I N 2.144 122.779 120.570 0.108 0.000 2.405 285 I HA 0.310 4.480 4.170 0.000 0.000 0.280 285 I C 0.774 176.941 176.117 0.084 0.000 1.027 285 I CA -1.349 60.016 61.300 0.107 0.000 1.161 285 I CB 0.520 38.581 38.000 0.102 0.000 1.300 285 I HN 0.530 nan 8.210 nan 0.000 0.463 286 A N 8.586 131.451 122.820 0.075 0.000 2.450 286 A HA 0.622 4.943 4.320 0.000 0.000 0.255 286 A C 0.213 177.835 177.584 0.064 0.000 1.096 286 A CA -0.129 51.945 52.037 0.062 0.000 0.778 286 A CB 0.244 19.271 19.000 0.046 0.000 1.031 286 A HN 0.794 nan 8.150 nan 0.000 0.494 287 M N 1.721 121.357 119.600 0.061 0.000 2.386 287 M HA 0.555 5.035 4.480 0.000 0.000 0.293 287 M C -1.147 175.182 176.300 0.048 0.000 1.120 287 M CA -0.733 54.599 55.300 0.053 0.000 0.909 287 M CB 1.912 34.541 32.600 0.047 0.000 1.661 287 M HN 0.480 nan 8.290 nan 0.000 0.452 288 D N 2.976 123.402 120.400 0.044 0.000 2.348 288 D HA 0.483 5.123 4.640 0.000 0.000 0.253 288 D C -0.725 175.593 176.300 0.030 0.000 1.161 288 D CA 0.563 54.587 54.000 0.040 0.000 0.876 288 D CB 1.144 41.966 40.800 0.037 0.000 1.160 288 D HN 0.825 nan 8.370 nan 0.000 0.459 289 T N 0.111 114.681 114.554 0.028 0.000 2.906 289 T HA 0.294 4.645 4.350 0.000 0.000 0.295 289 T C 1.036 175.748 174.700 0.021 0.000 1.075 289 T CA -0.798 61.309 62.100 0.012 0.000 1.005 289 T CB 1.553 70.411 68.868 -0.018 0.000 1.136 289 T HN 0.384 nan 8.240 nan 0.000 0.498 290 E N 0.408 120.616 120.200 0.013 0.000 2.233 290 E HA -0.293 4.058 4.350 0.000 0.000 0.210 290 E C 1.593 178.211 176.600 0.029 0.000 1.046 290 E CA 2.003 58.413 56.400 0.017 0.000 0.844 290 E CB -0.050 29.653 29.700 0.005 0.000 0.741 290 E HN 0.583 nan 8.360 nan 0.000 0.465 291 Q N -0.748 119.060 119.800 0.014 0.000 2.360 291 Q HA 0.250 4.591 4.340 0.000 0.000 0.202 291 Q C 0.712 176.778 176.000 0.110 0.000 0.915 291 Q CA 0.764 56.585 55.803 0.029 0.000 0.943 291 Q CB 1.403 30.100 28.738 -0.068 0.000 1.064 291 Q HN 0.346 nan 8.270 nan 0.000 0.511 292 G N 0.712 109.573 108.800 0.103 0.000 2.331 292 G HA2 -0.113 3.847 3.960 0.000 0.000 0.479 292 G HA3 -0.113 3.847 3.960 0.000 0.000 0.479 292 G C -1.695 173.275 174.900 0.118 0.000 1.262 292 G CA -0.696 44.497 45.100 0.154 0.000 1.029 292 G HN 0.116 nan 8.290 nan 0.000 0.487 293 L N 0.757 122.076 121.223 0.160 0.000 2.367 293 L HA 0.801 5.141 4.340 0.000 0.000 0.275 293 L C 0.207 177.192 176.870 0.191 0.000 1.129 293 L CA -0.483 54.441 54.840 0.140 0.000 0.839 293 L CB 0.742 42.876 42.059 0.126 0.000 1.133 293 L HN 0.747 nan 8.230 nan 0.000 0.453 294 I N 5.201 125.848 120.570 0.127 0.000 2.865 294 I HA 0.421 4.591 4.170 0.000 0.000 0.302 294 I C -1.206 174.974 176.117 0.106 0.000 1.140 294 I CA -0.632 60.752 61.300 0.139 0.000 1.021 294 I CB 2.666 40.677 38.000 0.018 0.000 1.233 294 I HN 0.305 nan 8.210 nan 0.000 0.427 295 V N 6.965 126.948 119.914 0.115 0.000 2.465 295 V HA 0.302 4.422 4.120 0.000 0.000 0.263 295 V C -2.285 173.859 176.094 0.083 0.000 0.981 295 V CA -0.987 61.366 62.300 0.089 0.000 0.838 295 V CB 0.916 32.788 31.823 0.082 0.000 1.068 295 V HN 0.575 nan 8.190 nan 0.000 0.458 296 P HA 0.417 nan 4.420 nan 0.000 0.279 296 P C -0.999 176.344 177.300 0.071 0.000 1.276 296 P CA -0.321 62.816 63.100 0.062 0.000 0.801 296 P CB 1.449 33.175 31.700 0.043 0.000 1.127 297 N N -1.972 116.770 118.700 0.070 0.000 2.405 297 N HA 0.462 5.202 4.740 0.000 0.000 0.285 297 N C -1.383 174.172 175.510 0.075 0.000 1.262 297 N CA -1.036 52.066 53.050 0.086 0.000 0.773 297 N CB 1.183 39.730 38.487 0.099 0.000 1.490 297 N HN -0.029 nan 8.380 nan 0.000 0.486 298 V N 1.222 121.188 119.914 0.087 0.000 2.383 298 V HA 0.276 4.396 4.120 0.000 0.000 0.275 298 V C 0.071 176.212 176.094 0.079 0.000 1.036 298 V CA -0.779 61.562 62.300 0.069 0.000 0.889 298 V CB 0.673 32.539 31.823 0.072 0.000 0.985 298 V HN 0.592 nan 8.190 nan 0.000 0.459 299 K N 3.905 124.340 120.400 0.058 0.000 2.295 299 K HA 0.185 4.505 4.320 0.000 0.000 0.270 299 K C 0.590 177.224 176.600 0.057 0.000 1.011 299 K CA -0.173 56.150 56.287 0.060 0.000 0.953 299 K CB 0.153 32.677 32.500 0.040 0.000 0.956 299 K HN 0.725 nan 8.250 nan 0.000 0.477 300 N N 0.816 119.554 118.700 0.062 0.000 2.686 300 N HA -0.179 4.561 4.740 0.000 0.000 0.261 300 N C 0.861 176.395 175.510 0.041 0.000 1.001 300 N CA 0.424 53.494 53.050 0.034 0.000 0.764 300 N CB -1.323 37.166 38.487 0.003 0.000 0.898 300 N HN 0.305 nan 8.380 nan 0.000 0.544 301 V N 0.539 120.511 119.914 0.095 0.000 2.546 301 V HA -0.313 3.807 4.120 0.000 0.000 0.254 301 V C 2.637 178.777 176.094 0.076 0.000 1.076 301 V CA 2.361 64.722 62.300 0.102 0.000 1.087 301 V CB -0.226 31.695 31.823 0.165 0.000 0.674 301 V HN 0.609 nan 8.190 nan 0.000 0.470 302 Q N 1.518 121.333 119.800 0.026 0.000 2.291 302 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 302 Q C 1.662 177.639 176.000 -0.039 0.000 0.976 302 Q CA 2.236 58.008 55.803 -0.052 0.000 0.875 302 Q CB -0.734 27.809 28.738 -0.325 0.000 0.927 302 Q HN 0.805 nan 8.270 nan 0.000 0.450 303 I N -2.641 117.913 120.570 -0.028 0.000 3.914 303 I HA 0.391 4.562 4.170 0.000 0.000 0.333 303 I C 0.129 176.243 176.117 -0.005 0.000 1.449 303 I CA -0.601 60.687 61.300 -0.020 0.000 1.135 303 I CB 0.403 38.389 38.000 -0.024 0.000 1.073 303 I HN -0.159 nan 8.210 nan 0.000 0.401 304 R N 1.319 121.821 120.500 0.002 0.000 2.740 304 R HA 0.600 4.940 4.340 0.000 0.000 0.282 304 R C -0.105 176.197 176.300 0.002 0.000 0.969 304 R CA -0.505 55.596 56.100 0.002 0.000 0.918 304 R CB 2.154 32.452 30.300 -0.003 0.000 1.175 304 R HN 0.399 nan 8.270 nan 0.000 0.464 305 S N 0.884 116.590 115.700 0.009 0.000 2.632 305 S HA 0.212 4.682 4.470 0.000 0.000 0.267 305 S C 1.553 176.142 174.600 -0.019 0.000 1.276 305 S CA -0.695 57.514 58.200 0.014 0.000 0.998 305 S CB 0.667 63.904 63.200 0.062 0.000 0.953 305 S HN 0.612 nan 8.310 nan 0.000 0.547 306 I N 0.175 120.714 120.570 -0.051 0.000 2.208 306 I HA -0.152 4.018 4.170 0.000 0.000 0.245 306 I C 2.158 178.203 176.117 -0.120 0.000 1.097 306 I CA 1.678 62.877 61.300 -0.168 0.000 1.363 306 I CB -0.379 37.425 38.000 -0.327 0.000 1.051 306 I HN 0.756 nan 8.210 nan 0.000 0.413 307 F N 1.849 121.709 119.950 -0.151 0.000 2.146 307 F HA -0.198 4.330 4.527 0.000 0.000 0.298 307 F C 2.345 178.094 175.800 -0.085 0.000 1.096 307 F CA 1.716 59.648 58.000 -0.113 0.000 1.275 307 F CB -0.318 38.636 39.000 -0.076 0.000 1.008 307 F HN 0.037 nan 8.300 nan 0.000 0.480 308 E N 0.387 120.467 120.200 -0.200 0.000 2.150 308 E HA -0.173 4.177 4.350 0.000 0.000 0.193 308 E C 2.293 178.747 176.600 -0.242 0.000 0.985 308 E CA 1.564 57.796 56.400 -0.280 0.000 0.814 308 E CB -0.220 29.423 29.700 -0.095 0.000 0.752 308 E HN 0.492 nan 8.360 nan 0.000 0.466 309 I N 1.080 121.548 120.570 -0.168 0.000 2.252 309 I HA -0.246 3.924 4.170 0.000 0.000 0.245 309 I C 2.541 178.562 176.117 -0.160 0.000 1.102 309 I CA 0.856 62.083 61.300 -0.121 0.000 1.385 309 I CB -0.313 37.640 38.000 -0.078 0.000 1.064 309 I HN 0.081 nan 8.210 nan 0.000 0.414 310 A N 0.462 123.148 122.820 -0.223 0.000 1.917 310 A HA -0.248 4.072 4.320 0.000 0.000 0.219 310 A C 2.397 179.840 177.584 -0.235 0.000 1.182 310 A CA 2.681 54.591 52.037 -0.211 0.000 0.633 310 A CB -1.205 17.668 19.000 -0.212 0.000 0.819 310 A HN 0.400 nan 8.150 nan 0.000 0.448 311 T N -0.758 113.571 114.554 -0.376 0.000 2.746 311 T HA -0.118 4.232 4.350 0.000 0.000 0.267 311 T C 1.931 176.519 174.700 -0.188 0.000 1.039 311 T CA 1.711 63.608 62.100 -0.339 0.000 1.142 311 T CB -0.204 68.369 68.868 -0.492 0.000 0.866 311 T HN 0.609 nan 8.240 nan 0.000 0.444 312 E N 0.996 121.104 120.200 -0.155 0.000 2.106 312 E HA 0.008 4.358 4.350 0.000 0.000 0.192 312 E C 2.037 178.605 176.600 -0.054 0.000 0.984 312 E CA 0.751 57.100 56.400 -0.085 0.000 0.806 312 E CB -0.605 29.059 29.700 -0.061 0.000 0.750 312 E HN 0.402 nan 8.360 nan 0.000 0.458 313 L N 0.572 121.763 121.223 -0.054 0.000 1.956 313 L HA -0.323 4.017 4.340 0.000 0.000 0.216 313 L C 2.130 178.984 176.870 -0.027 0.000 1.073 313 L CA 2.189 57.014 54.840 -0.025 0.000 0.762 313 L CB -0.629 41.417 42.059 -0.022 0.000 0.889 313 L HN 0.325 nan 8.230 nan 0.000 0.433 314 N N -0.851 117.821 118.700 -0.047 0.000 2.069 314 N HA -0.319 4.421 4.740 0.000 0.000 0.196 314 N C 1.924 177.414 175.510 -0.034 0.000 1.024 314 N CA 1.632 54.658 53.050 -0.039 0.000 0.869 314 N CB -0.274 38.179 38.487 -0.056 0.000 1.035 314 N HN 0.291 nan 8.380 nan 0.000 0.434 315 R N 1.333 121.806 120.500 -0.045 0.000 2.080 315 R HA -0.102 4.238 4.340 0.000 0.000 0.236 315 R C 2.271 178.558 176.300 -0.022 0.000 1.137 315 R CA 1.191 57.270 56.100 -0.036 0.000 0.943 315 R CB -0.268 30.006 30.300 -0.042 0.000 0.846 315 R HN 0.216 nan 8.270 nan 0.000 0.431 316 L N 0.535 121.748 121.223 -0.016 0.000 2.083 316 L HA -0.216 4.125 4.340 0.000 0.000 0.209 316 L C 2.653 179.522 176.870 -0.003 0.000 1.083 316 L CA 1.516 56.353 54.840 -0.004 0.000 0.752 316 L CB -0.565 41.499 42.059 0.009 0.000 0.899 316 L HN 0.337 nan 8.230 nan 0.000 0.433 317 Q N 0.279 120.078 119.800 -0.001 0.000 2.050 317 Q HA -0.221 4.120 4.340 0.000 0.000 0.202 317 Q C 2.234 178.230 176.000 -0.005 0.000 0.980 317 Q CA 1.515 57.320 55.803 0.003 0.000 0.840 317 Q CB -0.147 28.596 28.738 0.009 0.000 0.898 317 Q HN 0.474 nan 8.270 nan 0.000 0.424 318 K N 0.201 120.594 120.400 -0.011 0.000 2.002 318 K HA -0.147 4.174 4.320 0.000 0.000 0.209 318 K C 2.013 178.603 176.600 -0.017 0.000 1.048 318 K CA 0.950 57.229 56.287 -0.013 0.000 0.930 318 K CB -0.139 32.351 32.500 -0.016 0.000 0.714 318 K HN 0.039 nan 8.250 nan 0.000 0.438 319 L N 0.672 121.884 121.223 -0.019 0.000 2.079 319 L HA -0.113 4.228 4.340 0.000 0.000 0.210 319 L C 2.366 179.216 176.870 -0.032 0.000 1.081 319 L CA 1.873 56.699 54.840 -0.025 0.000 0.752 319 L CB -1.312 40.734 42.059 -0.022 0.000 0.896 319 L HN 0.312 nan 8.230 nan 0.000 0.433 320 G N -1.480 107.304 108.800 -0.027 0.000 2.404 320 G HA2 -0.250 3.710 3.960 0.000 0.000 0.215 320 G HA3 -0.250 3.710 3.960 0.000 0.000 0.215 320 G C 1.685 176.561 174.900 -0.041 0.000 1.174 320 G CA 1.036 46.115 45.100 -0.035 0.000 0.780 320 G HN 0.523 nan 8.290 nan 0.000 0.537 321 S N 0.602 116.287 115.700 -0.025 0.000 2.453 321 S HA 0.305 4.775 4.470 0.000 0.000 0.231 321 S C 2.172 176.753 174.600 -0.031 0.000 1.005 321 S CA 1.145 59.331 58.200 -0.024 0.000 0.949 321 S CB -0.070 63.124 63.200 -0.010 0.000 0.774 321 S HN 0.541 nan 8.310 nan 0.000 0.510 322 A N 0.731 123.530 122.820 -0.034 0.000 2.307 322 A HA 0.603 4.924 4.320 0.000 0.000 0.218 322 A C 1.577 179.132 177.584 -0.050 0.000 1.228 322 A CA 0.245 52.261 52.037 -0.035 0.000 0.857 322 A CB -1.170 17.813 19.000 -0.028 0.000 0.897 322 A HN 1.441 nan 8.150 nan 0.000 0.495 323 G N -0.777 107.981 108.800 -0.070 0.000 2.273 323 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 323 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 323 G C 0.394 175.243 174.900 -0.085 0.000 1.047 323 G CA 0.594 45.634 45.100 -0.100 0.000 0.869 323 G HN 0.411 nan 8.290 nan 0.000 0.502 324 Q N -1.071 118.690 119.800 -0.065 0.000 2.139 324 Q HA 0.311 4.651 4.340 0.000 0.000 0.219 324 Q C 1.401 177.377 176.000 -0.040 0.000 0.805 324 Q CA -0.097 55.678 55.803 -0.047 0.000 1.024 324 Q CB 0.511 29.229 28.738 -0.034 0.000 1.163 324 Q HN 0.667 nan 8.270 nan 0.000 0.485 325 L N 2.002 123.195 121.223 -0.050 0.000 2.456 325 L HA 0.069 4.409 4.340 0.000 0.000 0.272 325 L C 0.974 177.831 176.870 -0.021 0.000 1.189 325 L CA 0.052 54.873 54.840 -0.032 0.000 0.846 325 L CB 0.525 42.563 42.059 -0.034 0.000 1.111 325 L HN 0.090 nan 8.230 nan 0.000 0.475 326 S N 0.769 116.465 115.700 -0.007 0.000 2.645 326 S HA 0.175 4.645 4.470 0.000 0.000 0.266 326 S C 1.069 175.678 174.600 0.015 0.000 1.258 326 S CA -0.456 57.745 58.200 0.002 0.000 0.990 326 S CB 1.444 64.646 63.200 0.003 0.000 0.967 326 S HN 0.649 nan 8.310 nan 0.000 0.556 327 T N 2.363 116.929 114.554 0.021 0.000 2.665 327 T HA -0.148 4.202 4.350 0.000 0.000 0.268 327 T C 1.721 176.441 174.700 0.033 0.000 1.035 327 T CA 1.843 63.962 62.100 0.033 0.000 1.151 327 T CB -0.789 68.097 68.868 0.030 0.000 0.862 327 T HN 0.652 nan 8.240 nan 0.000 0.438 328 N N 1.598 120.313 118.700 0.026 0.000 2.132 328 N HA -0.137 4.603 4.740 0.000 0.000 0.191 328 N C 1.471 176.999 175.510 0.030 0.000 1.015 328 N CA 1.299 54.365 53.050 0.026 0.000 0.864 328 N CB -0.493 38.006 38.487 0.020 0.000 1.006 328 N HN 0.479 nan 8.380 nan 0.000 0.430 329 D N 0.236 120.652 120.400 0.027 0.000 2.218 329 D HA -0.090 4.551 4.640 0.000 0.000 0.204 329 D C 1.510 177.837 176.300 0.044 0.000 0.976 329 D CA 0.570 54.589 54.000 0.030 0.000 0.853 329 D CB 0.089 40.901 40.800 0.019 0.000 0.939 329 D HN 0.175 nan 8.370 nan 0.000 0.481 330 L N 0.398 121.651 121.223 0.050 0.000 2.554 330 L HA 0.244 4.584 4.340 0.000 0.000 0.225 330 L C 1.044 177.952 176.870 0.064 0.000 1.104 330 L CA 0.178 55.059 54.840 0.068 0.000 0.866 330 L CB -0.419 41.693 42.059 0.089 0.000 1.047 330 L HN 0.059 nan 8.230 nan 0.000 0.468 331 I N -4.082 116.519 120.570 0.053 0.000 2.822 331 I HA 0.729 4.899 4.170 0.000 0.000 0.312 331 I C 1.160 177.308 176.117 0.051 0.000 1.011 331 I CA -0.330 60.999 61.300 0.049 0.000 1.105 331 I CB 1.472 39.496 38.000 0.041 0.000 1.291 331 I HN 0.146 nan 8.210 nan 0.000 0.474 332 G N 2.315 111.145 108.800 0.049 0.000 2.136 332 G HA2 -0.168 3.792 3.960 0.000 0.000 0.242 332 G HA3 -0.168 3.792 3.960 0.000 0.000 0.242 332 G C 0.490 175.430 174.900 0.068 0.000 0.989 332 G CA -0.094 45.037 45.100 0.053 0.000 0.682 332 G HN 1.364 nan 8.290 nan 0.000 0.522 333 G N -0.452 108.390 108.800 0.070 0.000 2.432 333 G HA2 0.512 4.472 3.960 0.000 0.000 0.239 333 G HA3 0.512 4.472 3.960 0.000 0.000 0.239 333 G C 1.057 176.016 174.900 0.097 0.000 1.291 333 G CA 1.086 46.240 45.100 0.089 0.000 0.863 333 G HN 1.309 nan 8.290 nan 0.000 0.560 334 T N -1.392 113.246 114.554 0.139 0.000 3.003 334 T HA 0.424 4.774 4.350 0.000 0.000 0.261 334 T C -0.038 174.790 174.700 0.214 0.000 1.003 334 T CA -0.149 62.038 62.100 0.146 0.000 0.917 334 T CB 0.099 69.058 68.868 0.151 0.000 1.084 334 T HN 0.652 nan 8.240 nan 0.000 0.522 335 F N 0.719 120.685 119.950 0.026 0.000 2.740 335 F HA 0.475 5.002 4.527 -0.000 0.000 0.312 335 F C -1.994 173.844 175.800 0.063 0.000 1.121 335 F CA -0.404 57.608 58.000 0.020 0.000 0.977 335 F CB 1.240 40.238 39.000 -0.002 0.000 1.265 335 F HN -0.037 nan 8.300 nan 0.000 0.443 336 T N 5.694 119.987 114.554 -0.434 0.000 2.893 336 T HA 0.719 5.069 4.350 0.000 0.000 0.293 336 T C -1.312 173.286 174.700 -0.171 0.000 1.027 336 T CA -0.650 61.363 62.100 -0.146 0.000 0.988 336 T CB 1.937 70.733 68.868 -0.120 0.000 1.043 336 T HN 0.545 nan 8.240 nan 0.000 0.461 337 L N 1.842 123.103 121.223 0.063 0.000 2.365 337 L HA 0.719 5.060 4.340 0.000 0.000 0.273 337 L C -0.132 176.774 176.870 0.060 0.000 1.000 337 L CA -0.837 54.055 54.840 0.087 0.000 0.819 337 L CB 2.142 44.354 42.059 0.255 0.000 1.284 337 L HN 0.605 nan 8.230 nan 0.000 0.418 338 S N 1.921 117.622 115.700 0.002 0.000 2.653 338 S HA 0.239 4.709 4.470 0.000 0.000 0.272 338 S C -0.331 174.276 174.600 0.011 0.000 1.221 338 S CA -0.675 57.531 58.200 0.010 0.000 1.149 338 S CB 0.303 63.488 63.200 -0.025 0.000 1.029 338 S HN 0.596 nan 8.310 nan 0.000 0.481 339 N N 4.734 123.478 118.700 0.074 0.000 3.178 339 N HA 0.093 4.833 4.740 0.000 0.000 0.300 339 N C 0.911 176.456 175.510 0.059 0.000 1.242 339 N CA -0.334 52.775 53.050 0.097 0.000 1.192 339 N CB -0.301 38.304 38.487 0.195 0.000 1.463 339 N HN 0.688 nan 8.380 nan 0.000 0.539 340 I N 0.869 121.448 120.570 0.014 0.000 2.530 340 I HA -0.055 4.115 4.170 0.000 0.000 0.257 340 I C 1.911 178.033 176.117 0.007 0.000 1.179 340 I CA 0.975 62.278 61.300 0.004 0.000 1.440 340 I CB -0.540 37.447 38.000 -0.021 0.000 1.087 340 I HN 0.478 nan 8.210 nan 0.000 0.440 341 G N -0.669 108.135 108.800 0.007 0.000 2.535 341 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 341 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 341 G C 1.636 176.556 174.900 0.033 0.000 1.122 341 G CA 0.844 45.945 45.100 0.001 0.000 0.769 341 G HN 0.572 nan 8.290 nan 0.000 0.549 342 S N -0.309 115.429 115.700 0.064 0.000 2.515 342 S HA 0.122 4.592 4.470 0.000 0.000 0.231 342 S C 1.927 176.555 174.600 0.046 0.000 0.987 342 S CA 0.690 58.935 58.200 0.074 0.000 0.936 342 S CB -0.124 63.133 63.200 0.094 0.000 0.766 342 S HN 0.389 nan 8.310 nan 0.000 0.528 343 I N 0.109 120.696 120.570 0.029 0.000 3.565 343 I HA 0.463 4.633 4.170 0.000 0.000 0.287 343 I C 1.309 177.428 176.117 0.003 0.000 1.193 343 I CA 0.373 61.683 61.300 0.017 0.000 1.402 343 I CB 0.570 38.579 38.000 0.015 0.000 1.284 343 I HN 0.487 nan 8.210 nan 0.000 0.454 344 G N -0.311 108.484 108.800 -0.008 0.000 2.342 344 G HA2 0.513 4.473 3.960 0.000 0.000 0.297 344 G HA3 0.513 4.473 3.960 0.000 0.000 0.297 344 G C -0.953 173.922 174.900 -0.041 0.000 1.313 344 G CA -0.055 45.031 45.100 -0.023 0.000 0.830 344 G HN 0.538 nan 8.290 nan 0.000 0.506 345 G N -2.454 106.312 108.800 -0.057 0.000 2.459 345 G HA2 0.528 4.488 3.960 0.000 0.000 0.685 345 G HA3 0.528 4.488 3.960 0.000 0.000 0.685 345 G C 0.316 175.141 174.900 -0.125 0.000 1.303 345 G CA 0.676 45.731 45.100 -0.074 0.000 0.907 345 G HN 2.079 nan 8.290 nan 0.000 0.632 346 T N -2.373 112.088 114.554 -0.156 0.000 3.518 346 T HA 0.497 4.847 4.350 0.000 0.000 0.211 346 T C 0.756 175.215 174.700 -0.403 0.000 0.940 346 T CA 0.576 62.488 62.100 -0.314 0.000 1.307 346 T CB 0.214 68.889 68.868 -0.321 0.000 1.392 346 T HN 0.734 nan 8.240 nan 0.000 0.382 347 Y N 1.899 122.141 120.300 -0.097 0.000 2.354 347 Y HA 0.784 5.334 4.550 0.000 0.000 0.322 347 Y C 0.638 176.472 175.900 -0.109 0.000 1.253 347 Y CA -0.630 57.400 58.100 -0.117 0.000 1.272 347 Y CB 1.152 39.544 38.460 -0.114 0.000 1.255 347 Y HN 0.798 nan 8.280 nan 0.000 0.500 348 A N 1.454 124.316 122.820 0.070 0.000 2.504 348 A HA 0.749 5.069 4.320 0.000 0.000 0.285 348 A C -1.362 176.205 177.584 -0.028 0.000 1.261 348 A CA -0.947 51.087 52.037 -0.004 0.000 0.741 348 A CB 1.975 20.948 19.000 -0.044 0.000 1.327 348 A HN 0.550 nan 8.150 nan 0.000 0.441 349 K N 1.691 122.065 120.400 -0.043 0.000 2.626 349 K HA 0.372 4.692 4.320 0.000 0.000 0.223 349 K C -2.792 173.780 176.600 -0.047 0.000 0.992 349 K CA -1.362 54.894 56.287 -0.052 0.000 1.024 349 K CB 1.174 33.636 32.500 -0.064 0.000 1.225 349 K HN 0.621 nan 8.250 nan 0.000 0.498 350 P HA 0.188 nan 4.420 nan 0.000 0.278 350 P C -0.353 176.965 177.300 0.029 0.000 1.238 350 P CA -0.543 62.544 63.100 -0.021 0.000 0.794 350 P CB 1.339 33.013 31.700 -0.043 0.000 0.955 351 V N 3.900 123.828 119.914 0.024 0.000 2.465 351 V HA 0.209 4.329 4.120 0.000 0.000 0.279 351 V C 1.029 177.216 176.094 0.156 0.000 1.045 351 V CA -0.748 61.611 62.300 0.100 0.000 0.938 351 V CB 0.687 32.511 31.823 0.002 0.000 0.986 351 V HN 0.415 nan 8.190 nan 0.000 0.467 352 I N 4.763 125.514 120.570 0.301 0.000 2.692 352 I HA 0.049 4.219 4.170 0.000 0.000 0.284 352 I C -0.249 175.896 176.117 0.047 0.000 1.159 352 I CA -0.237 61.098 61.300 0.059 0.000 1.423 352 I CB 0.488 38.415 38.000 -0.122 0.000 1.380 352 I HN 0.322 nan 8.210 nan 0.000 0.580 353 L N 9.077 130.297 121.223 -0.004 0.000 2.268 353 L HA 0.346 4.687 4.340 0.000 0.000 0.289 353 L C -2.021 174.846 176.870 -0.006 0.000 1.064 353 L CA -2.044 52.797 54.840 0.002 0.000 0.824 353 L CB -0.050 42.008 42.059 -0.001 0.000 1.202 353 L HN 0.299 nan 8.230 nan 0.000 0.433 354 P HA 0.180 nan 4.420 nan 0.000 0.271 354 P C -2.107 175.192 177.300 -0.002 0.000 1.216 354 P CA -1.075 62.021 63.100 -0.006 0.000 0.776 354 P CB 0.051 31.751 31.700 -0.001 0.000 0.881 355 P HA 0.171 nan 4.420 nan 0.000 0.257 355 P C 0.041 177.330 177.300 -0.018 0.000 1.325 355 P CA 0.162 63.256 63.100 -0.010 0.000 0.850 355 P CB 0.527 32.225 31.700 -0.004 0.000 1.324 356 E N 0.026 120.215 120.200 -0.018 0.000 2.397 356 E HA 0.139 4.489 4.350 0.000 0.000 0.254 356 E C 1.064 177.628 176.600 -0.060 0.000 1.231 356 E CA -0.284 56.100 56.400 -0.027 0.000 0.954 356 E CB 0.892 30.576 29.700 -0.025 0.000 1.024 356 E HN -0.091 nan 8.360 nan 0.000 0.481 357 V N -2.756 117.116 119.914 -0.069 0.000 3.477 357 V HA 0.643 4.763 4.120 0.000 0.000 0.297 357 V C 0.103 176.124 176.094 -0.123 0.000 1.433 357 V CA 0.263 62.503 62.300 -0.100 0.000 1.052 357 V CB -0.000 31.764 31.823 -0.098 0.000 0.895 357 V HN 0.536 nan 8.190 nan 0.000 0.438 358 A N 0.101 122.833 122.820 -0.146 0.000 2.610 358 A HA 0.897 5.217 4.320 0.000 0.000 0.291 358 A C -1.524 175.825 177.584 -0.392 0.000 1.086 358 A CA -0.392 51.528 52.037 -0.195 0.000 0.677 358 A CB 2.212 21.136 19.000 -0.127 0.000 1.278 358 A HN 0.738 nan 8.150 nan 0.000 0.414 359 I N 0.032 120.434 120.570 -0.281 0.000 2.787 359 I HA 0.658 4.828 4.170 0.000 0.000 0.294 359 I C -0.293 175.791 176.117 -0.055 0.000 1.365 359 I CA -0.295 60.819 61.300 -0.309 0.000 1.029 359 I CB 2.133 40.026 38.000 -0.180 0.000 1.313 359 I HN 1.055 nan 8.210 nan 0.000 0.431 360 G N 4.997 113.711 108.800 -0.143 0.000 2.452 360 G HA2 0.800 4.761 3.960 0.000 0.000 0.324 360 G HA3 0.800 4.761 3.960 0.000 0.000 0.324 360 G C -1.448 173.201 174.900 -0.418 0.000 1.214 360 G CA -0.493 44.304 45.100 -0.505 0.000 0.947 360 G HN 0.828 nan 8.290 nan 0.000 0.478 361 A N 1.782 124.330 122.820 -0.455 0.000 2.331 361 A HA 0.796 5.116 4.320 0.000 0.000 0.320 361 A C -0.552 176.832 177.584 -0.334 0.000 1.138 361 A CA -0.559 51.309 52.037 -0.281 0.000 0.790 361 A CB 1.035 19.927 19.000 -0.180 0.000 1.206 361 A HN 0.673 nan 8.150 nan 0.000 0.470 362 L N 2.608 123.695 121.223 -0.227 0.000 2.307 362 L HA 0.652 4.992 4.340 0.000 0.000 0.284 362 L C 0.973 177.757 176.870 -0.144 0.000 1.023 362 L CA -0.497 54.213 54.840 -0.216 0.000 0.810 362 L CB 1.771 43.727 42.059 -0.172 0.000 1.231 362 L HN 0.824 nan 8.230 nan 0.000 0.423 363 G N 1.162 109.855 108.800 -0.178 0.000 2.532 363 G HA2 0.416 4.376 3.960 0.000 0.000 0.291 363 G HA3 0.416 4.376 3.960 0.000 0.000 0.291 363 G C -0.452 174.376 174.900 -0.120 0.000 1.349 363 G CA -0.434 44.572 45.100 -0.157 0.000 1.038 363 G HN 0.441 nan 8.290 nan 0.000 0.518 364 T N 0.799 115.287 114.554 -0.110 0.000 2.851 364 T HA 0.223 4.573 4.350 0.000 0.000 0.298 364 T C 0.731 175.362 174.700 -0.115 0.000 0.977 364 T CA 0.124 62.174 62.100 -0.083 0.000 1.126 364 T CB 0.502 69.332 68.868 -0.063 0.000 0.916 364 T HN 0.237 nan 8.240 nan 0.000 0.529 365 I N 3.942 124.437 120.570 -0.125 0.000 2.662 365 I HA 0.101 4.272 4.170 0.000 0.000 0.285 365 I C 0.748 176.798 176.117 -0.112 0.000 1.161 365 I CA 0.614 61.820 61.300 -0.157 0.000 1.415 365 I CB 0.142 37.989 38.000 -0.256 0.000 1.385 365 I HN 0.344 nan 8.210 nan 0.000 0.552 366 K N 5.272 125.607 120.400 -0.109 0.000 2.468 366 K HA 0.671 4.991 4.320 0.000 0.000 0.252 366 K C -1.028 175.524 176.600 -0.080 0.000 0.932 366 K CA -0.821 55.414 56.287 -0.086 0.000 0.794 366 K CB 2.013 34.458 32.500 -0.091 0.000 1.241 366 K HN 0.620 nan 8.250 nan 0.000 0.428 367 A N 5.120 127.902 122.820 -0.064 0.000 2.347 367 A HA 0.445 4.765 4.320 0.000 0.000 0.287 367 A C -0.708 176.838 177.584 -0.064 0.000 1.199 367 A CA -0.210 51.792 52.037 -0.059 0.000 0.851 367 A CB -0.213 18.759 19.000 -0.046 0.000 1.118 367 A HN 0.623 nan 8.150 nan 0.000 0.525 368 L N 3.525 124.704 121.223 -0.073 0.000 2.354 368 L HA 0.481 4.821 4.340 0.000 0.000 0.264 368 L C -2.518 174.295 176.870 -0.095 0.000 1.008 368 L CA -2.405 52.387 54.840 -0.080 0.000 0.819 368 L CB 2.729 44.738 42.059 -0.083 0.000 1.339 368 L HN 0.381 nan 8.230 nan 0.000 0.420 369 P HA 0.333 nan 4.420 nan 0.000 0.276 369 P C -1.164 176.005 177.300 -0.219 0.000 1.235 369 P CA -0.384 62.623 63.100 -0.155 0.000 0.772 369 P CB 0.762 32.367 31.700 -0.160 0.000 0.871 370 R N 2.067 122.420 120.500 -0.246 0.000 2.739 370 R HA 0.467 4.807 4.340 0.000 0.000 0.271 370 R C -0.712 175.404 176.300 -0.306 0.000 1.010 370 R CA -0.856 55.068 56.100 -0.293 0.000 0.897 370 R CB 0.750 30.975 30.300 -0.125 0.000 1.236 370 R HN 0.287 nan 8.270 nan 0.000 0.466 371 F N 2.061 122.007 119.950 -0.006 0.000 2.443 371 F HA 0.171 4.698 4.527 0.000 0.000 0.353 371 F C 1.472 177.268 175.800 -0.006 0.000 1.101 371 F CA -0.406 57.591 58.000 -0.005 0.000 1.226 371 F CB 0.380 39.380 39.000 -0.002 0.000 1.140 371 F HN 0.434 nan 8.300 nan 0.000 0.557 372 N N 1.233 120.056 118.700 0.204 0.000 2.418 372 N HA 0.097 4.837 4.740 0.000 0.000 0.283 372 N C 0.624 176.196 175.510 0.104 0.000 1.267 372 N CA -0.500 52.618 53.050 0.112 0.000 0.975 372 N CB 0.158 38.688 38.487 0.071 0.000 1.167 372 N HN 0.580 nan 8.380 nan 0.000 0.581 373 E N -0.526 119.709 120.200 0.058 0.000 2.160 373 E HA -0.161 4.189 4.350 0.000 0.000 0.195 373 E C 1.213 177.825 176.600 0.020 0.000 0.991 373 E CA 1.567 57.988 56.400 0.035 0.000 0.810 373 E CB -0.014 29.701 29.700 0.025 0.000 0.742 373 E HN 0.569 nan 8.360 nan 0.000 0.466 374 K N -1.611 118.806 120.400 0.028 0.000 2.155 374 K HA 0.032 4.352 4.320 0.000 0.000 0.203 374 K C 1.258 177.855 176.600 -0.006 0.000 1.052 374 K CA 0.836 57.130 56.287 0.013 0.000 0.948 374 K CB 0.251 32.764 32.500 0.022 0.000 0.728 374 K HN 0.242 nan 8.250 nan 0.000 0.448 375 G N 1.474 110.288 108.800 0.023 0.000 2.143 375 G HA2 -0.192 3.768 3.960 0.000 0.000 0.175 375 G HA3 -0.192 3.768 3.960 0.000 0.000 0.175 375 G C -0.656 174.332 174.900 0.146 0.000 1.004 375 G CA -0.427 44.645 45.100 -0.048 0.000 0.671 375 G HN 0.296 nan 8.290 nan 0.000 0.512 376 E N -0.236 120.081 120.200 0.196 0.000 2.283 376 E HA 0.527 4.877 4.350 0.000 0.000 0.271 376 E C 0.246 176.994 176.600 0.247 0.000 1.031 376 E CA -0.835 55.687 56.400 0.204 0.000 0.868 376 E CB 2.148 31.907 29.700 0.099 0.000 1.094 376 E HN 0.078 nan 8.360 nan 0.000 0.401 377 V N 2.887 122.881 119.914 0.133 0.000 2.427 377 V HA 0.056 4.176 4.120 0.000 0.000 0.268 377 V C -0.080 175.993 176.094 -0.035 0.000 1.046 377 V CA -0.416 61.861 62.300 -0.038 0.000 0.970 377 V CB -0.199 31.576 31.823 -0.081 0.000 1.001 377 V HN 0.776 nan 8.190 nan 0.000 0.476 378 C N 4.307 123.575 119.300 -0.053 0.000 2.407 378 C HA 0.472 4.932 4.460 0.000 0.000 0.366 378 C C 0.528 175.482 174.990 -0.060 0.000 1.213 378 C CA -1.251 57.744 59.018 -0.039 0.000 2.011 378 C CB 1.329 29.057 27.740 -0.021 0.000 2.306 378 C HN 0.841 nan 8.230 nan 0.000 0.527 379 K N 1.417 121.790 120.400 -0.045 0.000 2.310 379 K HA 0.506 4.826 4.320 0.000 0.000 0.290 379 K C -0.478 176.094 176.600 -0.047 0.000 1.077 379 K CA 0.163 56.422 56.287 -0.047 0.000 0.922 379 K CB 0.209 32.688 32.500 -0.035 0.000 1.057 379 K HN 0.853 nan 8.250 nan 0.000 0.479 380 A N 4.664 127.449 122.820 -0.058 0.000 2.331 380 A HA 0.283 4.604 4.320 0.000 0.000 0.320 380 A C -0.864 176.683 177.584 -0.061 0.000 1.138 380 A CA -0.845 51.159 52.037 -0.055 0.000 0.790 380 A CB 1.182 20.148 19.000 -0.057 0.000 1.206 380 A HN 0.686 nan 8.150 nan 0.000 0.470 381 Q N 2.395 122.158 119.800 -0.061 0.000 2.389 381 Q HA 0.268 4.608 4.340 0.000 0.000 0.244 381 Q C -0.503 175.443 176.000 -0.091 0.000 1.056 381 Q CA 0.167 55.925 55.803 -0.075 0.000 0.908 381 Q CB 0.595 29.288 28.738 -0.074 0.000 1.273 381 Q HN 0.548 nan 8.270 nan 0.000 0.471 382 I N 2.822 123.334 120.570 -0.096 0.000 2.412 382 I HA 0.428 4.598 4.170 0.000 0.000 0.296 382 I C 0.122 176.162 176.117 -0.128 0.000 0.987 382 I CA -0.607 60.633 61.300 -0.100 0.000 1.180 382 I CB 1.411 39.357 38.000 -0.091 0.000 1.340 382 I HN 0.482 nan 8.210 nan 0.000 0.455 383 M N 5.947 125.469 119.600 -0.131 0.000 2.393 383 M HA 0.427 4.907 4.480 0.000 0.000 0.316 383 M C -1.091 175.109 176.300 -0.167 0.000 1.087 383 M CA -0.487 54.718 55.300 -0.159 0.000 0.937 383 M CB 1.982 34.488 32.600 -0.156 0.000 1.668 383 M HN 0.506 nan 8.290 nan 0.000 0.438 384 N N 1.845 120.388 118.700 -0.261 0.000 2.509 384 N HA 0.558 5.299 4.740 0.000 0.000 0.287 384 N C -1.378 173.984 175.510 -0.246 0.000 1.121 384 N CA -0.602 52.248 53.050 -0.333 0.000 0.977 384 N CB 2.262 40.265 38.487 -0.807 0.000 1.167 384 N HN 0.373 nan 8.380 nan 0.000 0.476 385 V N 0.589 120.407 119.914 -0.160 0.000 2.823 385 V HA 0.629 4.749 4.120 0.000 0.000 0.312 385 V C -1.104 174.827 176.094 -0.272 0.000 1.072 385 V CA -0.349 61.757 62.300 -0.324 0.000 0.937 385 V CB 2.022 33.603 31.823 -0.403 0.000 1.013 385 V HN 0.680 nan 8.190 nan 0.000 0.430 386 S N 5.597 121.022 115.700 -0.458 0.000 2.756 386 S HA 0.558 5.029 4.470 0.000 0.000 0.303 386 S C -1.399 172.952 174.600 -0.415 0.000 1.135 386 S CA -0.401 57.628 58.200 -0.284 0.000 1.066 386 S CB 0.874 63.997 63.200 -0.128 0.000 1.008 386 S HN 0.698 nan 8.310 nan 0.000 0.482 387 W N 1.730 123.032 121.300 0.002 0.000 2.496 387 W HA 0.633 5.294 4.660 0.000 0.000 0.327 387 W C 0.367 176.867 176.519 -0.032 0.000 1.086 387 W CA -0.537 56.806 57.345 -0.004 0.000 1.222 387 W CB 1.285 30.801 29.460 0.093 0.000 1.304 387 W HN 0.375 nan 8.180 nan 0.000 0.547 388 S N 1.404 117.226 115.700 0.204 0.000 2.513 388 S HA 0.885 5.355 4.470 0.000 0.000 0.299 388 S C -0.760 173.879 174.600 0.065 0.000 1.087 388 S CA -0.710 57.561 58.200 0.119 0.000 1.012 388 S CB 1.599 64.891 63.200 0.152 0.000 1.044 388 S HN 0.544 nan 8.310 nan 0.000 0.485 389 A N 1.469 124.322 122.820 0.055 0.000 2.539 389 A HA 0.641 4.961 4.320 0.000 0.000 0.296 389 A C -1.410 176.141 177.584 -0.055 0.000 1.073 389 A CA -0.705 51.324 52.037 -0.014 0.000 0.700 389 A CB 1.122 20.140 19.000 0.029 0.000 1.296 389 A HN 0.639 nan 8.150 nan 0.000 0.405 390 D N 0.519 120.858 120.400 -0.103 0.000 2.359 390 D HA 0.069 4.709 4.640 0.000 0.000 0.250 390 D C 0.623 176.941 176.300 0.029 0.000 1.264 390 D CA 0.257 54.211 54.000 -0.077 0.000 0.911 390 D CB 0.230 40.973 40.800 -0.095 0.000 1.056 390 D HN 0.568 nan 8.370 nan 0.000 0.499 391 H N 4.414 123.470 119.070 -0.023 0.000 2.561 391 H HA 0.051 4.608 4.556 0.000 0.000 0.278 391 H C 1.442 176.733 175.328 -0.062 0.000 1.014 391 H CA 0.786 56.809 56.048 -0.042 0.000 1.211 391 H CB 0.370 30.146 29.762 0.023 0.000 1.365 391 H HN 0.454 nan 8.280 nan 0.000 0.594 392 R N -0.237 120.303 120.500 0.066 0.000 2.120 392 R HA -0.073 4.268 4.340 0.000 0.000 0.234 392 R C 1.618 177.913 176.300 -0.008 0.000 1.123 392 R CA 1.859 57.958 56.100 -0.003 0.000 0.975 392 R CB 0.116 30.409 30.300 -0.012 0.000 0.866 392 R HN 0.458 nan 8.270 nan 0.000 0.446 393 I N -3.997 116.570 120.570 -0.004 0.000 4.655 393 I HA 0.281 4.451 4.170 0.000 0.000 0.333 393 I C 0.124 176.226 176.117 -0.025 0.000 1.312 393 I CA -0.273 61.014 61.300 -0.022 0.000 1.270 393 I CB 0.777 38.747 38.000 -0.051 0.000 1.318 393 I HN -0.185 nan 8.210 nan 0.000 0.456 394 I N 3.584 124.139 120.570 -0.026 0.000 2.362 394 I HA 0.318 4.488 4.170 0.000 0.000 0.289 394 I C -0.855 175.179 176.117 -0.138 0.000 0.994 394 I CA -0.656 60.593 61.300 -0.086 0.000 1.158 394 I CB 1.307 39.235 38.000 -0.119 0.000 1.315 394 I HN 0.181 nan 8.210 nan 0.000 0.451 395 D N 4.127 124.418 120.400 -0.182 0.000 2.478 395 D HA 0.327 4.968 4.640 0.000 0.000 0.263 395 D C 1.133 177.109 176.300 -0.540 0.000 1.153 395 D CA -0.677 53.153 54.000 -0.284 0.000 1.038 395 D CB 0.826 41.552 40.800 -0.122 0.000 1.120 395 D HN 0.477 nan 8.370 nan 0.000 0.564 396 G N -0.975 107.420 108.800 -0.674 0.000 2.408 396 G HA2 0.003 3.963 3.960 0.000 0.000 0.215 396 G HA3 0.003 3.963 3.960 0.000 0.000 0.215 396 G C 1.451 176.174 174.900 -0.295 0.000 1.156 396 G CA 0.804 45.527 45.100 -0.629 0.000 0.793 396 G HN 0.614 nan 8.290 nan 0.000 0.535 397 A N 0.725 123.423 122.820 -0.203 0.000 1.892 397 A HA -0.106 4.214 4.320 0.000 0.000 0.218 397 A C 2.520 179.970 177.584 -0.224 0.000 1.188 397 A CA 2.647 54.593 52.037 -0.151 0.000 0.631 397 A CB -1.159 17.796 19.000 -0.076 0.000 0.822 397 A HN 0.295 nan 8.150 nan 0.000 0.447 398 T N -0.329 114.088 114.554 -0.228 0.000 2.652 398 T HA -0.143 4.207 4.350 0.000 0.000 0.267 398 T C 1.882 176.294 174.700 -0.479 0.000 1.039 398 T CA 1.749 63.674 62.100 -0.292 0.000 1.153 398 T CB -0.538 68.226 68.868 -0.174 0.000 0.863 398 T HN 0.178 nan 8.240 nan 0.000 0.428 399 V N 1.199 120.865 119.914 -0.414 0.000 2.407 399 V HA -0.155 3.965 4.120 0.000 0.000 0.248 399 V C 2.704 178.424 176.094 -0.623 0.000 1.055 399 V CA 1.930 63.959 62.300 -0.452 0.000 1.049 399 V CB -0.804 30.863 31.823 -0.259 0.000 0.662 399 V HN 0.508 nan 8.190 nan 0.000 0.455 400 S N -0.394 114.882 115.700 -0.707 0.000 2.368 400 S HA -0.187 4.283 4.470 0.000 0.000 0.224 400 S C 2.198 176.581 174.600 -0.361 0.000 1.029 400 S CA 1.452 59.208 58.200 -0.740 0.000 0.988 400 S CB -0.208 62.723 63.200 -0.448 0.000 0.838 400 S HN 0.550 nan 8.310 nan 0.000 0.462 401 R N -0.694 119.580 120.500 -0.377 0.000 2.092 401 R HA -0.014 4.326 4.340 0.000 0.000 0.231 401 R C 2.105 178.136 176.300 -0.448 0.000 1.119 401 R CA 1.529 57.441 56.100 -0.313 0.000 0.970 401 R CB -0.539 29.604 30.300 -0.261 0.000 0.864 401 R HN 0.556 nan 8.270 nan 0.000 0.440 402 F N 1.096 120.437 119.950 -1.015 0.000 2.069 402 F HA -0.265 4.263 4.527 0.001 0.000 0.298 402 F C 2.512 178.131 175.800 -0.302 0.000 1.113 402 F CA 1.915 59.455 58.000 -0.766 0.000 1.214 402 F CB -0.671 37.820 39.000 -0.847 0.000 0.978 402 F HN -0.119 nan 8.300 nan 0.000 0.474 403 S N 0.342 115.766 115.700 -0.460 0.000 2.368 403 S HA -0.218 4.252 4.470 0.000 0.000 0.225 403 S C 1.902 176.552 174.600 0.082 0.000 1.030 403 S CA 1.676 59.775 58.200 -0.168 0.000 0.999 403 S CB -0.571 62.720 63.200 0.151 0.000 0.844 403 S HN 0.527 nan 8.310 nan 0.000 0.459 404 N N 1.266 119.983 118.700 0.028 0.000 2.149 404 N HA -0.076 4.664 4.740 0.000 0.000 0.188 404 N C 1.527 177.046 175.510 0.015 0.000 1.019 404 N CA 0.968 54.056 53.050 0.064 0.000 0.857 404 N CB -0.632 37.886 38.487 0.051 0.000 0.997 404 N HN 0.345 nan 8.380 nan 0.000 0.426 405 L N -0.633 120.564 121.223 -0.042 0.000 2.068 405 L HA 0.028 4.368 4.340 0.000 0.000 0.204 405 L C 2.092 178.868 176.870 -0.158 0.000 1.076 405 L CA 1.266 56.036 54.840 -0.116 0.000 0.753 405 L CB -1.036 41.038 42.059 0.025 0.000 0.910 405 L HN 0.231 nan 8.230 nan 0.000 0.439 406 W N 1.113 122.249 121.300 -0.273 0.000 2.302 406 W HA -0.328 4.333 4.660 0.000 0.000 0.320 406 W C 2.755 179.300 176.519 0.045 0.000 1.241 406 W CA 2.904 60.187 57.345 -0.103 0.000 1.264 406 W CB -0.229 29.029 29.460 -0.338 0.000 1.154 406 W HN 0.151 nan 8.180 nan 0.000 0.483 407 K N 0.139 120.636 120.400 0.163 0.000 2.032 407 K HA -0.239 4.081 4.320 0.000 0.000 0.209 407 K C 2.453 178.998 176.600 -0.092 0.000 1.048 407 K CA 2.433 58.735 56.287 0.025 0.000 0.927 407 K CB -0.572 32.029 32.500 0.168 0.000 0.712 407 K HN 0.267 nan 8.250 nan 0.000 0.441 408 S N -0.396 115.252 115.700 -0.087 0.000 2.382 408 S HA -0.187 4.283 4.470 0.000 0.000 0.228 408 S C 1.949 176.451 174.600 -0.163 0.000 1.027 408 S CA 1.003 59.125 58.200 -0.131 0.000 0.991 408 S CB -0.738 62.462 63.200 0.000 0.000 0.823 408 S HN 0.317 nan 8.310 nan 0.000 0.469 409 Y N 2.136 122.432 120.300 -0.006 0.000 2.165 409 Y HA 0.026 4.577 4.550 0.000 0.000 0.286 409 Y C 2.301 178.120 175.900 -0.136 0.000 1.155 409 Y CA 0.677 58.764 58.100 -0.021 0.000 1.164 409 Y CB -0.746 37.724 38.460 0.015 0.000 0.978 409 Y HN 0.260 nan 8.280 nan 0.000 0.513 410 L N -0.822 120.348 121.223 -0.087 0.000 2.270 410 L HA -0.053 4.287 4.340 0.000 0.000 0.210 410 L C 1.925 178.714 176.870 -0.135 0.000 1.104 410 L CA 0.833 55.596 54.840 -0.128 0.000 0.804 410 L CB -0.367 41.532 42.059 -0.267 0.000 0.937 410 L HN 0.174 nan 8.230 nan 0.000 0.450 411 E N 0.430 120.528 120.200 -0.170 0.000 2.358 411 E HA 0.005 4.355 4.350 0.000 0.000 0.195 411 E C -0.024 176.432 176.600 -0.239 0.000 1.010 411 E CA 0.403 56.698 56.400 -0.175 0.000 0.856 411 E CB 0.185 29.792 29.700 -0.154 0.000 0.795 411 E HN 0.488 nan 8.360 nan 0.000 0.504 412 N N 0.611 119.107 118.700 -0.341 0.000 2.726 412 N HA 0.113 4.853 4.740 0.000 0.000 0.253 412 N C -2.467 172.904 175.510 -0.233 0.000 1.530 412 N CA -0.889 51.891 53.050 -0.451 0.000 0.772 412 N CB 1.504 39.267 38.487 -1.208 0.000 1.220 412 N HN -0.084 nan 8.380 nan 0.000 0.508 413 P HA -0.159 nan 4.420 nan 0.000 0.218 413 P C 1.509 178.885 177.300 0.127 0.000 1.146 413 P CA 1.073 64.203 63.100 0.051 0.000 0.813 413 P CB 0.419 32.131 31.700 0.020 0.000 0.778 414 A N -0.509 122.381 122.820 0.117 0.000 1.929 414 A HA -0.285 4.035 4.320 0.000 0.000 0.221 414 A C 1.944 179.738 177.584 0.351 0.000 1.211 414 A CA 2.068 54.227 52.037 0.202 0.000 0.657 414 A CB -1.953 17.178 19.000 0.218 0.000 0.827 414 A HN 0.085 nan 8.150 nan 0.000 0.462 415 F N -0.628 119.407 119.950 0.141 0.000 2.192 415 F HA -0.185 4.342 4.527 0.000 0.000 0.301 415 F C 2.505 178.453 175.800 0.246 0.000 1.079 415 F CA 1.174 59.303 58.000 0.214 0.000 1.303 415 F CB -0.858 38.304 39.000 0.270 0.000 1.024 415 F HN 0.199 nan 8.300 nan 0.000 0.494 416 M N -1.149 118.654 119.600 0.338 0.000 2.254 416 M HA -0.180 4.301 4.480 0.000 0.000 0.265 416 M C 2.313 178.645 176.300 0.053 0.000 1.066 416 M CA 1.077 56.404 55.300 0.044 0.000 1.123 416 M CB -0.536 32.040 32.600 -0.040 0.000 1.388 416 M HN 0.116 nan 8.290 nan 0.000 0.425 417 L N 0.246 121.531 121.223 0.104 0.000 2.129 417 L HA -0.259 4.081 4.340 0.000 0.000 0.212 417 L C 2.430 179.339 176.870 0.065 0.000 1.087 417 L CA 1.086 55.972 54.840 0.077 0.000 0.757 417 L CB -0.474 41.639 42.059 0.090 0.000 0.896 417 L HN 0.403 nan 8.230 nan 0.000 0.434 418 L N -0.333 120.940 121.223 0.084 0.000 2.012 418 L HA -0.268 4.072 4.340 0.000 0.000 0.210 418 L C 1.421 178.314 176.870 0.037 0.000 1.073 418 L CA 1.781 56.654 54.840 0.055 0.000 0.748 418 L CB -0.272 41.816 42.059 0.049 0.000 0.891 418 L HN 0.413 nan 8.230 nan 0.000 0.431 419 D N -0.891 119.532 120.400 0.038 0.000 2.398 419 D HA 0.203 4.844 4.640 0.000 0.000 0.210 419 D C 0.580 176.886 176.300 0.009 0.000 1.094 419 D CA 0.011 54.026 54.000 0.024 0.000 0.839 419 D CB 0.674 41.495 40.800 0.035 0.000 0.963 419 D HN 0.237 nan 8.370 nan 0.000 0.506 420 L N 0.767 121.993 121.223 0.005 0.000 2.418 420 L HA 0.307 4.647 4.340 0.000 0.000 0.265 420 L C 0.703 177.576 176.870 0.006 0.000 1.143 420 L CA -0.056 54.784 54.840 0.000 0.000 0.809 420 L CB 0.984 43.042 42.059 -0.002 0.000 1.124 420 L HN -0.356 nan 8.230 nan 0.000 0.456 421 K N 0.000 120.402 120.400 0.003 0.000 2.780 421 K HA 0.000 4.320 4.320 0.000 0.000 0.191 421 K CA 0.000 56.289 56.287 0.004 0.000 0.838 421 K CB 0.000 32.501 32.500 0.001 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543