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 2ii5_1_C 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 0.000 174.897 174.900 -0.005 0.000 0.946 188 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 189 K N 1.366 121.763 120.400 -0.005 0.000 2.316 189 K HA 0.486 4.805 4.320 -0.000 0.000 0.251 189 K C -1.360 175.236 176.600 -0.007 0.000 0.934 189 K CA -0.601 55.682 56.287 -0.005 0.000 0.802 189 K CB 2.113 34.611 32.500 -0.004 0.000 1.171 189 K HN -0.012 nan 8.250 nan 0.000 0.426 190 D N 1.491 121.887 120.400 -0.007 0.000 2.372 190 D HA 0.150 4.790 4.640 -0.000 0.000 0.243 190 D C 0.043 176.338 176.300 -0.008 0.000 1.121 190 D CA 0.408 54.403 54.000 -0.008 0.000 0.898 190 D CB 0.699 41.495 40.800 -0.008 0.000 1.202 190 D HN 0.246 nan 8.370 nan 0.000 0.428 191 R N 0.557 121.050 120.500 -0.010 0.000 2.510 191 R HA 0.349 4.689 4.340 -0.000 0.000 0.287 191 R C -1.362 174.931 176.300 -0.013 0.000 1.084 191 R CA -0.529 55.565 56.100 -0.011 0.000 0.934 191 R CB 1.075 31.369 30.300 -0.011 0.000 1.201 191 R HN 0.313 nan 8.270 nan 0.000 0.431 192 T N 3.295 117.843 114.554 -0.011 0.000 2.837 192 T HA 0.345 4.695 4.350 -0.000 0.000 0.285 192 T C -0.724 173.969 174.700 -0.012 0.000 0.984 192 T CA -0.374 61.719 62.100 -0.012 0.000 1.049 192 T CB 1.298 70.161 68.868 -0.008 0.000 0.947 192 T HN 0.531 nan 8.240 nan 0.000 0.472 193 E N 2.249 122.439 120.200 -0.017 0.000 2.340 193 E HA 0.429 4.779 4.350 -0.000 0.000 0.273 193 E C -2.294 174.297 176.600 -0.015 0.000 0.891 193 E CA -1.843 54.547 56.400 -0.017 0.000 0.757 193 E CB 1.614 31.297 29.700 -0.029 0.000 1.231 193 E HN 0.446 nan 8.360 nan 0.000 0.439 194 P HA 0.145 nan 4.420 nan 0.000 0.274 194 P C -0.596 176.706 177.300 0.003 0.000 1.231 194 P CA -0.433 62.671 63.100 0.006 0.000 0.790 194 P CB 0.733 32.445 31.700 0.019 0.000 0.951 195 V N 2.933 122.855 119.914 0.013 0.000 2.405 195 V HA 0.189 4.309 4.120 -0.000 0.000 0.264 195 V C 0.781 176.928 176.094 0.088 0.000 1.048 195 V CA 0.182 62.499 62.300 0.029 0.000 0.966 195 V CB -0.398 31.445 31.823 0.033 0.000 1.015 195 V HN 0.552 nan 8.190 nan 0.000 0.477 196 K N 2.814 123.302 120.400 0.147 0.000 2.340 196 K HA 0.760 5.080 4.320 -0.000 0.000 0.244 196 K C 0.860 177.678 176.600 0.364 0.000 0.973 196 K CA 0.238 56.644 56.287 0.197 0.000 0.828 196 K CB 1.986 34.572 32.500 0.144 0.000 1.226 196 K HN 0.744 nan 8.250 nan 0.000 0.437 197 G N 2.207 111.160 108.800 0.254 0.000 2.574 197 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.301 197 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.301 197 G C 0.880 175.989 174.900 0.349 0.000 1.166 197 G CA 0.710 45.951 45.100 0.234 0.000 0.971 197 G HN 0.750 nan 8.290 nan 0.000 0.542 198 F N -0.573 119.364 119.950 -0.022 0.000 2.365 198 F HA 0.124 4.651 4.527 -0.000 0.000 0.300 198 F C 2.392 178.087 175.800 -0.176 0.000 1.090 198 F CA 1.416 59.345 58.000 -0.117 0.000 1.408 198 F CB -0.528 38.360 39.000 -0.186 0.000 1.060 198 F HN 0.414 nan 8.300 nan 0.000 0.534 199 H N 0.918 120.060 119.070 0.120 0.000 2.457 199 H HA -0.015 4.541 4.556 -0.000 0.000 0.294 199 H C 2.003 177.338 175.328 0.013 0.000 1.064 199 H CA 1.202 57.207 56.048 -0.070 0.000 1.330 199 H CB -0.159 29.531 29.762 -0.120 0.000 1.395 199 H HN 0.217 nan 8.280 nan 0.000 0.541 200 K N 0.343 120.840 120.400 0.163 0.000 2.097 200 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 200 K C 2.366 179.006 176.600 0.066 0.000 1.049 200 K CA 0.860 57.209 56.287 0.103 0.000 0.933 200 K CB -0.081 32.479 32.500 0.100 0.000 0.717 200 K HN 0.293 nan 8.250 nan 0.000 0.442 201 A N 1.241 124.096 122.820 0.059 0.000 1.902 201 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 201 A C 2.073 179.669 177.584 0.021 0.000 1.181 201 A CA 1.517 53.575 52.037 0.036 0.000 0.623 201 A CB -0.410 18.611 19.000 0.034 0.000 0.818 201 A HN 0.299 nan 8.150 nan 0.000 0.443 202 M N -0.455 119.152 119.600 0.010 0.000 2.175 202 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 202 M C 1.919 178.227 176.300 0.013 0.000 1.063 202 M CA 1.512 56.814 55.300 0.004 0.000 1.119 202 M CB -0.190 32.405 32.600 -0.009 0.000 1.377 202 M HN 0.229 nan 8.290 nan 0.000 0.415 203 V N 0.694 120.623 119.914 0.024 0.000 2.332 203 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 203 V C 2.142 178.247 176.094 0.018 0.000 1.055 203 V CA 1.991 64.304 62.300 0.022 0.000 1.038 203 V CB -0.715 31.125 31.823 0.028 0.000 0.651 203 V HN 0.489 nan 8.190 nan 0.000 0.450 204 K N -0.697 119.716 120.400 0.021 0.000 2.076 204 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 204 K C 2.289 178.900 176.600 0.017 0.000 1.051 204 K CA 1.529 57.828 56.287 0.020 0.000 0.949 204 K CB -0.379 32.135 32.500 0.022 0.000 0.726 204 K HN 0.444 nan 8.250 nan 0.000 0.443 205 T N 1.681 116.245 114.554 0.016 0.000 2.622 205 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 205 T C 1.801 176.512 174.700 0.018 0.000 1.047 205 T CA 1.384 63.494 62.100 0.016 0.000 1.159 205 T CB -0.096 68.779 68.868 0.012 0.000 0.863 205 T HN 0.086 nan 8.240 nan 0.000 0.422 206 M N 1.420 121.028 119.600 0.013 0.000 2.213 206 M HA -0.014 4.466 4.480 -0.000 0.000 0.263 206 M C 2.549 178.857 176.300 0.013 0.000 1.062 206 M CA 1.158 56.465 55.300 0.011 0.000 1.105 206 M CB -1.481 31.119 32.600 0.000 0.000 1.385 206 M HN 0.147 nan 8.290 nan 0.000 0.417 207 S N 0.791 116.499 115.700 0.013 0.000 2.383 207 S HA 0.013 4.482 4.470 -0.000 0.000 0.227 207 S C 2.043 176.655 174.600 0.020 0.000 1.026 207 S CA 1.147 59.355 58.200 0.013 0.000 0.981 207 S CB -0.223 62.985 63.200 0.012 0.000 0.818 207 S HN 0.580 nan 8.310 nan 0.000 0.472 208 A N 1.134 123.968 122.820 0.023 0.000 2.067 208 A HA 0.274 4.594 4.320 -0.000 0.000 0.219 208 A C 2.171 179.778 177.584 0.039 0.000 1.158 208 A CA 1.298 53.351 52.037 0.025 0.000 0.661 208 A CB -0.657 18.355 19.000 0.021 0.000 0.801 208 A HN 0.482 nan 8.150 nan 0.000 0.452 209 A N -0.317 122.535 122.820 0.052 0.000 2.119 209 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 209 A C 1.897 179.556 177.584 0.125 0.000 1.153 209 A CA 0.848 52.946 52.037 0.102 0.000 0.692 209 A CB -0.516 18.559 19.000 0.125 0.000 0.799 209 A HN 0.472 nan 8.150 nan 0.000 0.458 210 L N -0.984 120.278 121.223 0.065 0.000 2.265 210 L HA -0.153 4.186 4.340 -0.000 0.000 0.215 210 L C 2.069 178.979 176.870 0.067 0.000 1.117 210 L CA 1.213 56.084 54.840 0.052 0.000 0.782 210 L CB -0.277 41.796 42.059 0.023 0.000 0.914 210 L HN 0.310 nan 8.230 nan 0.000 0.441 211 K N -0.081 120.356 120.400 0.061 0.000 2.525 211 K HA 0.135 4.455 4.320 -0.000 0.000 0.192 211 K C 0.240 176.876 176.600 0.059 0.000 1.029 211 K CA 0.282 56.598 56.287 0.049 0.000 1.029 211 K CB 0.189 32.708 32.500 0.031 0.000 0.814 211 K HN 0.237 nan 8.250 nan 0.000 0.503 212 I N 2.358 122.986 120.570 0.097 0.000 2.321 212 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 212 I C -2.422 173.796 176.117 0.170 0.000 0.998 212 I CA -2.765 58.576 61.300 0.069 0.000 1.227 212 I CB 1.427 39.401 38.000 -0.042 0.000 1.368 212 I HN -0.255 nan 8.210 nan 0.000 0.466 213 P HA 0.174 nan 4.420 nan 0.000 0.279 213 P C -1.060 176.361 177.300 0.202 0.000 1.318 213 P CA -0.157 63.041 63.100 0.164 0.000 0.819 213 P CB 0.084 31.847 31.700 0.105 0.000 0.927 214 H N 2.526 121.659 119.070 0.105 0.000 2.580 214 H HA 0.401 4.957 4.556 -0.000 0.000 0.322 214 H C -0.553 174.904 175.328 0.215 0.000 1.082 214 H CA 0.044 56.166 56.048 0.123 0.000 1.383 214 H CB 0.159 29.956 29.762 0.059 0.000 1.450 214 H HN 0.304 nan 8.280 nan 0.000 0.505 215 F N 2.440 122.498 119.950 0.179 0.000 2.443 215 F HA 0.614 5.140 4.527 -0.000 0.000 0.335 215 F C 0.182 176.081 175.800 0.165 0.000 1.104 215 F CA -0.824 57.291 58.000 0.191 0.000 1.013 215 F CB 1.288 40.439 39.000 0.252 0.000 1.136 215 F HN 0.530 nan 8.300 nan 0.000 0.470 216 G N 4.500 112.958 108.800 -0.571 0.000 2.416 216 G HA2 0.475 4.435 3.960 -0.000 0.000 0.329 216 G HA3 0.475 4.435 3.960 -0.000 0.000 0.329 216 G C -2.534 171.944 174.900 -0.703 0.000 1.173 216 G CA -0.574 44.259 45.100 -0.444 0.000 0.929 216 G HN 0.785 nan 8.290 nan 0.000 0.475 217 Y N 1.032 121.079 120.300 -0.422 0.000 2.433 217 Y HA 0.572 5.121 4.550 -0.000 0.000 0.337 217 Y C -0.573 175.342 175.900 0.025 0.000 1.026 217 Y CA -1.194 56.770 58.100 -0.225 0.000 1.037 217 Y CB 1.321 39.725 38.460 -0.095 0.000 1.245 217 Y HN 0.684 nan 8.280 nan 0.000 0.443 218 C N 4.196 123.160 119.300 -0.560 0.000 2.719 218 C HA 0.802 5.262 4.460 -0.000 0.000 0.327 218 C C -0.946 173.836 174.990 -0.346 0.000 1.238 218 C CA -0.451 58.395 59.018 -0.287 0.000 1.727 218 C CB 1.905 29.524 27.740 -0.200 0.000 2.256 218 C HN 0.914 nan 8.230 nan 0.000 0.489 219 D N -0.538 119.881 120.400 0.030 0.000 2.639 219 D HA 0.392 5.032 4.640 -0.000 0.000 0.271 219 D C -1.539 174.847 176.300 0.144 0.000 1.254 219 D CA -0.290 53.762 54.000 0.086 0.000 0.810 219 D CB 1.734 42.631 40.800 0.161 0.000 1.351 219 D HN 0.807 nan 8.370 nan 0.000 0.427 220 E N -0.149 120.116 120.200 0.108 0.000 2.227 220 E HA 0.671 5.021 4.350 -0.000 0.000 0.268 220 E C -1.294 175.340 176.600 0.057 0.000 0.907 220 E CA -0.833 55.593 56.400 0.042 0.000 0.786 220 E CB 2.036 31.749 29.700 0.022 0.000 1.191 220 E HN 0.057 nan 8.360 nan 0.000 0.411 221 V N 2.137 122.062 119.914 0.019 0.000 2.531 221 V HA 0.188 4.308 4.120 -0.000 0.000 0.301 221 V C -0.871 175.208 176.094 -0.025 0.000 1.034 221 V CA -0.949 61.362 62.300 0.017 0.000 0.865 221 V CB 1.735 33.567 31.823 0.016 0.000 0.995 221 V HN 0.814 nan 8.190 nan 0.000 0.424 222 D N 4.176 124.562 120.400 -0.022 0.000 2.365 222 D HA 0.273 4.913 4.640 -0.000 0.000 0.237 222 D C 0.389 176.657 176.300 -0.052 0.000 1.190 222 D CA 0.052 54.031 54.000 -0.036 0.000 0.867 222 D CB 1.295 42.080 40.800 -0.024 0.000 1.050 222 D HN 0.488 nan 8.370 nan 0.000 0.491 223 L N 3.344 124.530 121.223 -0.061 0.000 2.700 223 L HA 0.046 4.385 4.340 -0.000 0.000 0.234 223 L C 1.873 178.710 176.870 -0.055 0.000 1.156 223 L CA -0.060 54.742 54.840 -0.063 0.000 0.946 223 L CB 0.097 42.108 42.059 -0.081 0.000 1.216 223 L HN 0.354 nan 8.230 nan 0.000 0.493 224 T N -0.688 113.835 114.554 -0.050 0.000 2.635 224 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 224 T C 1.725 176.399 174.700 -0.044 0.000 1.040 224 T CA 1.339 63.415 62.100 -0.041 0.000 1.156 224 T CB -0.024 68.822 68.868 -0.036 0.000 0.863 224 T HN 0.279 nan 8.240 nan 0.000 0.430 225 E N 0.729 120.893 120.200 -0.059 0.000 2.085 225 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 225 E C 2.238 178.785 176.600 -0.088 0.000 0.994 225 E CA 0.685 57.043 56.400 -0.071 0.000 0.801 225 E CB -0.406 29.241 29.700 -0.088 0.000 0.743 225 E HN 0.404 nan 8.360 nan 0.000 0.453 226 L N 0.455 121.619 121.223 -0.097 0.000 2.056 226 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 226 L C 2.415 179.232 176.870 -0.089 0.000 1.078 226 L CA 0.759 55.505 54.840 -0.158 0.000 0.749 226 L CB -0.174 41.804 42.059 -0.133 0.000 0.901 226 L HN 0.001 nan 8.230 nan 0.000 0.433 227 V N 0.403 120.344 119.914 0.045 0.000 2.287 227 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 227 V C 2.554 178.653 176.094 0.008 0.000 1.053 227 V CA 2.249 64.629 62.300 0.134 0.000 1.027 227 V CB -0.585 31.299 31.823 0.101 0.000 0.646 227 V HN 0.488 nan 8.190 nan 0.000 0.447 228 K N -0.208 120.176 120.400 -0.027 0.000 1.973 228 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 228 K C 2.236 178.797 176.600 -0.065 0.000 1.047 228 K CA 1.931 58.194 56.287 -0.040 0.000 0.937 228 K CB -0.429 32.050 32.500 -0.036 0.000 0.721 228 K HN 0.266 nan 8.250 nan 0.000 0.440 229 L N 2.220 123.387 121.223 -0.092 0.000 2.034 229 L HA -0.250 4.090 4.340 -0.000 0.000 0.217 229 L C 2.471 179.263 176.870 -0.130 0.000 1.077 229 L CA 1.947 56.722 54.840 -0.109 0.000 0.769 229 L CB -0.793 41.174 42.059 -0.153 0.000 0.890 229 L HN 0.273 nan 8.230 nan 0.000 0.435 230 R N -0.869 119.494 120.500 -0.228 0.000 2.091 230 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 230 R C 2.129 178.357 176.300 -0.121 0.000 1.136 230 R CA 1.529 57.490 56.100 -0.231 0.000 0.959 230 R CB -0.176 29.854 30.300 -0.451 0.000 0.856 230 R HN 0.457 nan 8.270 nan 0.000 0.437 231 E N 0.735 120.879 120.200 -0.093 0.000 2.118 231 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 231 E C 1.832 178.408 176.600 -0.039 0.000 0.992 231 E CA 1.492 57.856 56.400 -0.059 0.000 0.804 231 E CB -0.093 29.583 29.700 -0.041 0.000 0.741 231 E HN 0.542 nan 8.360 nan 0.000 0.458 232 E N 0.288 120.468 120.200 -0.032 0.000 2.110 232 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 232 E C 2.150 178.753 176.600 0.004 0.000 0.988 232 E CA 0.651 57.042 56.400 -0.014 0.000 0.804 232 E CB -0.037 29.657 29.700 -0.012 0.000 0.745 232 E HN 0.212 nan 8.360 nan 0.000 0.458 233 L N 0.618 121.852 121.223 0.019 0.000 2.446 233 L HA -0.019 4.321 4.340 -0.000 0.000 0.219 233 L C 2.205 179.107 176.870 0.054 0.000 1.116 233 L CA 0.215 55.086 54.840 0.052 0.000 0.844 233 L CB -0.180 41.947 42.059 0.114 0.000 0.970 233 L HN 0.017 nan 8.230 nan 0.000 0.457 234 K N 0.953 121.369 120.400 0.027 0.000 2.032 234 K HA -0.198 4.122 4.320 -0.000 0.000 0.218 234 K C -0.405 176.243 176.600 0.080 0.000 1.054 234 K CA 1.953 58.259 56.287 0.032 0.000 0.941 234 K CB -1.341 31.148 32.500 -0.018 0.000 0.720 234 K HN 0.300 nan 8.250 nan 0.000 0.449 235 P HA -0.081 nan 4.420 nan 0.000 0.226 235 P C 1.224 178.603 177.300 0.132 0.000 1.153 235 P CA 0.960 64.120 63.100 0.101 0.000 0.777 235 P CB -0.036 31.687 31.700 0.038 0.000 0.794 236 I N -0.308 120.309 120.570 0.079 0.000 2.716 236 I HA 0.002 4.172 4.170 -0.000 0.000 0.259 236 I C 2.354 178.497 176.117 0.044 0.000 1.172 236 I CA 0.436 61.757 61.300 0.036 0.000 1.478 236 I CB -1.877 36.120 38.000 -0.004 0.000 1.104 236 I HN -0.083 nan 8.210 nan 0.000 0.439 237 A N 0.511 123.397 122.820 0.111 0.000 1.878 237 A HA -0.142 4.178 4.320 -0.000 0.000 0.213 237 A C 2.230 179.917 177.584 0.172 0.000 1.192 237 A CA 0.526 52.664 52.037 0.169 0.000 0.619 237 A CB -0.962 18.148 19.000 0.183 0.000 0.837 237 A HN 0.293 nan 8.150 nan 0.000 0.446 238 F N 1.477 121.451 119.950 0.039 0.000 2.120 238 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 238 F C 2.427 178.242 175.800 0.025 0.000 1.095 238 F CA 1.436 59.452 58.000 0.028 0.000 1.249 238 F CB -0.331 38.676 39.000 0.012 0.000 0.995 238 F HN 0.235 nan 8.300 nan 0.000 0.480 239 A N 0.266 123.125 122.820 0.065 0.000 2.019 239 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 239 A C 2.188 179.716 177.584 -0.093 0.000 1.164 239 A CA 1.497 53.508 52.037 -0.045 0.000 0.644 239 A CB -0.567 18.452 19.000 0.033 0.000 0.805 239 A HN 0.490 nan 8.150 nan 0.000 0.449 240 R N -1.756 118.719 120.500 -0.042 0.000 2.334 240 R HA 0.228 4.568 4.340 -0.000 0.000 0.216 240 R C 1.102 177.432 176.300 0.050 0.000 0.905 240 R CA 0.561 56.657 56.100 -0.006 0.000 1.064 240 R CB 0.165 30.441 30.300 -0.040 0.000 1.046 240 R HN 0.673 nan 8.270 nan 0.000 0.508 241 G N 1.125 109.897 108.800 -0.046 0.000 2.157 241 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.239 241 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.239 241 G C -0.027 174.865 174.900 -0.015 0.000 0.982 241 G CA -0.421 44.634 45.100 -0.075 0.000 0.650 241 G HN 0.120 nan 8.290 nan 0.000 0.527 242 I N 0.769 121.377 120.570 0.063 0.000 2.378 242 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 242 I C 0.471 176.634 176.117 0.077 0.000 0.992 242 I CA -1.575 59.758 61.300 0.056 0.000 1.154 242 I CB 1.491 39.538 38.000 0.078 0.000 1.315 242 I HN 0.007 nan 8.210 nan 0.000 0.448 243 K N 4.763 125.191 120.400 0.047 0.000 2.383 243 K HA 0.239 4.559 4.320 -0.000 0.000 0.286 243 K C -0.553 176.059 176.600 0.020 0.000 1.051 243 K CA -0.216 56.103 56.287 0.053 0.000 0.974 243 K CB 0.516 33.040 32.500 0.039 0.000 0.968 243 K HN 0.335 nan 8.250 nan 0.000 0.475 244 L N 3.935 125.172 121.223 0.023 0.000 2.265 244 L HA 0.293 4.633 4.340 -0.000 0.000 0.289 244 L C -0.024 176.799 176.870 -0.079 0.000 1.033 244 L CA 0.324 55.160 54.840 -0.007 0.000 0.814 244 L CB 0.897 42.982 42.059 0.044 0.000 1.203 244 L HN 0.770 nan 8.230 nan 0.000 0.423 245 S N 3.541 119.184 115.700 -0.094 0.000 2.618 245 S HA 0.463 4.933 4.470 -0.000 0.000 0.284 245 S C 0.884 175.313 174.600 -0.285 0.000 1.102 245 S CA -0.364 57.717 58.200 -0.198 0.000 0.984 245 S CB 0.149 63.328 63.200 -0.035 0.000 1.280 245 S HN 0.432 nan 8.310 nan 0.000 0.525 246 F N 0.339 120.223 119.950 -0.110 0.000 2.416 246 F HA 0.227 4.754 4.527 -0.000 0.000 0.296 246 F C 2.521 178.022 175.800 -0.499 0.000 1.099 246 F CA 0.217 57.990 58.000 -0.379 0.000 1.427 246 F CB -0.373 38.174 39.000 -0.755 0.000 1.079 246 F HN 0.237 nan 8.300 nan 0.000 0.536 247 M N 0.306 119.864 119.600 -0.069 0.000 2.108 247 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 247 M C -0.569 175.792 176.300 0.102 0.000 1.066 247 M CA 1.809 57.158 55.300 0.083 0.000 1.107 247 M CB -2.235 30.471 32.600 0.175 0.000 1.356 247 M HN -0.041 nan 8.290 nan 0.000 0.406 248 P HA -0.128 nan 4.420 nan 0.000 0.218 248 P C 1.418 178.638 177.300 -0.133 0.000 1.148 248 P CA 1.296 64.332 63.100 -0.106 0.000 0.822 248 P CB -0.263 31.271 31.700 -0.277 0.000 0.784 249 F N -2.024 117.903 119.950 -0.038 0.000 2.113 249 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 249 F C 2.151 178.071 175.800 0.200 0.000 1.103 249 F CA 1.083 59.092 58.000 0.014 0.000 1.248 249 F CB -1.299 37.666 39.000 -0.059 0.000 0.999 249 F HN -0.181 nan 8.300 nan 0.000 0.475 250 F N -0.178 120.001 119.950 0.382 0.000 2.120 250 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 250 F C 2.195 178.297 175.800 0.503 0.000 1.095 250 F CA 0.724 59.002 58.000 0.463 0.000 1.249 250 F CB -1.455 37.872 39.000 0.545 0.000 0.995 250 F HN -0.074 nan 8.300 nan 0.000 0.480 251 L N 0.030 121.561 121.223 0.513 0.000 2.027 251 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 251 L C 2.431 179.485 176.870 0.307 0.000 1.074 251 L CA 1.647 56.719 54.840 0.387 0.000 0.745 251 L CB -1.564 40.643 42.059 0.247 0.000 0.898 251 L HN 0.053 nan 8.230 nan 0.000 0.433 252 K N 0.037 120.554 120.400 0.194 0.000 2.057 252 K HA -0.079 4.240 4.320 -0.000 0.000 0.207 252 K C 2.038 178.716 176.600 0.131 0.000 1.049 252 K CA 1.504 57.855 56.287 0.108 0.000 0.931 252 K CB -0.367 32.131 32.500 -0.004 0.000 0.714 252 K HN 0.225 nan 8.250 nan 0.000 0.440 253 A N 0.333 123.271 122.820 0.197 0.000 1.933 253 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 253 A C 2.329 180.204 177.584 0.485 0.000 1.175 253 A CA 1.881 54.038 52.037 0.199 0.000 0.628 253 A CB -0.940 18.099 19.000 0.066 0.000 0.814 253 A HN 0.400 nan 8.150 nan 0.000 0.444 254 A N -0.850 122.374 122.820 0.674 0.000 1.902 254 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 254 A C 2.474 180.224 177.584 0.276 0.000 1.181 254 A CA 2.119 54.511 52.037 0.591 0.000 0.623 254 A CB -0.894 18.442 19.000 0.559 0.000 0.818 254 A HN 0.540 nan 8.150 nan 0.000 0.443 255 S N -0.652 115.183 115.700 0.226 0.000 2.383 255 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 255 S C 1.926 176.670 174.600 0.240 0.000 1.026 255 S CA 1.183 59.511 58.200 0.213 0.000 0.981 255 S CB -0.500 62.881 63.200 0.303 0.000 0.818 255 S HN 0.489 nan 8.310 nan 0.000 0.472 256 L N 0.818 122.153 121.223 0.187 0.000 1.989 256 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 256 L C 2.876 179.942 176.870 0.327 0.000 1.071 256 L CA 1.451 56.391 54.840 0.166 0.000 0.749 256 L CB -1.236 40.725 42.059 -0.164 0.000 0.890 256 L HN 0.477 nan 8.230 nan 0.000 0.431 257 G N -0.207 108.841 108.800 0.413 0.000 2.442 257 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 257 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 257 G C 1.485 176.693 174.900 0.514 0.000 1.141 257 G CA 0.476 45.848 45.100 0.454 0.000 0.763 257 G HN 0.123 nan 8.290 nan 0.000 0.554 258 L N 0.343 121.754 121.223 0.313 0.000 2.156 258 L HA 0.182 4.522 4.340 -0.000 0.000 0.208 258 L C 2.864 179.786 176.870 0.087 0.000 1.095 258 L CA 0.739 55.591 54.840 0.020 0.000 0.770 258 L CB -0.861 40.890 42.059 -0.513 0.000 0.914 258 L HN 0.203 nan 8.230 nan 0.000 0.439 259 L N -1.067 120.278 121.223 0.203 0.000 2.079 259 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 259 L C 2.522 179.414 176.870 0.037 0.000 1.081 259 L CA 1.104 56.047 54.840 0.173 0.000 0.752 259 L CB -0.436 41.721 42.059 0.164 0.000 0.896 259 L HN 0.342 nan 8.230 nan 0.000 0.433 260 Q N -0.918 118.870 119.800 -0.020 0.000 2.269 260 Q HA 0.020 4.360 4.340 -0.000 0.000 0.201 260 Q C 0.104 175.683 176.000 -0.702 0.000 0.946 260 Q CA 0.967 56.555 55.803 -0.359 0.000 0.877 260 Q CB 0.279 28.751 28.738 -0.442 0.000 0.963 260 Q HN 0.388 nan 8.270 nan 0.000 0.472 261 F N 1.033 121.034 119.950 0.085 0.000 2.523 261 F HA 0.278 4.805 4.527 -0.000 0.000 0.322 261 F C -1.635 174.150 175.800 -0.025 0.000 1.361 261 F CA -2.022 55.996 58.000 0.030 0.000 1.151 261 F CB 1.328 40.344 39.000 0.027 0.000 1.391 261 F HN -0.076 nan 8.300 nan 0.000 0.566 262 P HA -0.128 nan 4.420 nan 0.000 0.226 262 P C 1.942 179.316 177.300 0.124 0.000 1.153 262 P CA 1.072 64.252 63.100 0.133 0.000 0.777 262 P CB 0.687 32.508 31.700 0.203 0.000 0.794 263 I N -0.452 120.203 120.570 0.141 0.000 2.530 263 I HA -0.187 3.983 4.170 -0.000 0.000 0.257 263 I C 1.936 177.965 176.117 -0.145 0.000 1.179 263 I CA 0.951 62.216 61.300 -0.059 0.000 1.440 263 I CB -0.116 37.894 38.000 0.016 0.000 1.087 263 I HN -0.137 nan 8.210 nan 0.000 0.440 264 L N 0.043 121.184 121.223 -0.137 0.000 2.552 264 L HA -0.067 4.273 4.340 -0.000 0.000 0.227 264 L C 0.945 177.757 176.870 -0.097 0.000 1.146 264 L CA 0.525 55.245 54.840 -0.201 0.000 0.858 264 L CB -0.415 41.373 42.059 -0.451 0.000 0.969 264 L HN 0.227 nan 8.230 nan 0.000 0.451 265 N N 0.284 118.915 118.700 -0.114 0.000 2.535 265 N HA 0.338 5.078 4.740 -0.000 0.000 0.294 265 N C -0.384 175.105 175.510 -0.036 0.000 1.408 265 N CA -0.078 52.939 53.050 -0.056 0.000 0.927 265 N CB 0.507 38.902 38.487 -0.152 0.000 1.276 265 N HN 0.147 nan 8.380 nan 0.000 0.505 266 A N -0.972 121.788 122.820 -0.099 0.000 2.389 266 A HA 0.865 5.185 4.320 -0.000 0.000 0.293 266 A C -0.427 177.084 177.584 -0.122 0.000 1.186 266 A CA -0.543 51.389 52.037 -0.177 0.000 0.828 266 A CB 1.469 20.211 19.000 -0.430 0.000 1.369 266 A HN 0.190 nan 8.150 nan 0.000 0.446 267 S N -1.887 113.738 115.700 -0.124 0.000 2.661 267 S HA 0.756 5.226 4.470 -0.000 0.000 0.285 267 S C -1.429 173.119 174.600 -0.087 0.000 1.138 267 S CA -0.368 57.785 58.200 -0.080 0.000 0.855 267 S CB 1.834 65.011 63.200 -0.037 0.000 1.136 267 S HN 0.930 nan 8.310 nan 0.000 0.484 268 V N 2.217 122.095 119.914 -0.060 0.000 3.007 268 V HA 0.426 4.546 4.120 -0.000 0.000 0.311 268 V C -0.973 175.105 176.094 -0.027 0.000 1.120 268 V CA -0.772 61.498 62.300 -0.050 0.000 0.980 268 V CB 2.342 34.129 31.823 -0.059 0.000 1.033 268 V HN 1.058 nan 8.190 nan 0.000 0.429 269 D N 1.965 122.355 120.400 -0.017 0.000 2.496 269 D HA 0.206 4.846 4.640 -0.000 0.000 0.283 269 D C 1.043 177.340 176.300 -0.004 0.000 1.214 269 D CA -0.177 53.819 54.000 -0.007 0.000 1.089 269 D CB 0.352 41.152 40.800 -0.001 0.000 1.141 269 D HN 0.518 nan 8.370 nan 0.000 0.580 270 E N -0.490 119.710 120.200 0.000 0.000 2.068 270 E HA -0.282 4.068 4.350 -0.000 0.000 0.207 270 E C 0.771 177.373 176.600 0.002 0.000 1.032 270 E CA 1.699 58.100 56.400 0.002 0.000 0.839 270 E CB -0.326 29.377 29.700 0.004 0.000 0.758 270 E HN 0.485 nan 8.360 nan 0.000 0.457 271 N N -1.445 117.256 118.700 0.002 0.000 2.351 271 N HA 0.107 4.847 4.740 -0.000 0.000 0.254 271 N C -1.303 174.207 175.510 0.001 0.000 1.241 271 N CA -0.110 52.942 53.050 0.003 0.000 0.883 271 N CB 0.599 39.088 38.487 0.004 0.000 1.202 271 N HN 0.151 nan 8.380 nan 0.000 0.512 272 C N 1.430 120.729 119.300 -0.003 0.000 4.520 272 C HA -0.122 4.338 4.460 -0.000 0.000 0.312 272 C C 1.046 176.035 174.990 -0.002 0.000 1.231 272 C CA 0.334 59.348 59.018 -0.007 0.000 2.159 272 C CB -1.889 25.847 27.740 -0.007 0.000 1.250 272 C HN 0.572 nan 8.230 nan 0.000 0.718 273 Q N -0.053 119.748 119.800 0.001 0.000 2.246 273 Q HA 0.263 4.603 4.340 -0.000 0.000 0.222 273 Q C 0.283 176.290 176.000 0.010 0.000 0.851 273 Q CA 0.266 56.072 55.803 0.006 0.000 0.945 273 Q CB 0.447 29.190 28.738 0.007 0.000 1.122 273 Q HN 0.835 nan 8.270 nan 0.000 0.508 274 N N 1.151 119.855 118.700 0.007 0.000 2.287 274 N HA 0.413 5.153 4.740 -0.000 0.000 0.289 274 N C -1.119 174.391 175.510 0.000 0.000 1.066 274 N CA -0.394 52.665 53.050 0.015 0.000 0.841 274 N CB 2.458 40.957 38.487 0.020 0.000 1.599 274 N HN -0.012 nan 8.380 nan 0.000 0.476 275 I N 1.235 121.812 120.570 0.011 0.000 2.359 275 I HA 0.266 4.436 4.170 -0.000 0.000 0.294 275 I C 0.171 176.288 176.117 -0.001 0.000 0.987 275 I CA -0.323 60.941 61.300 -0.059 0.000 1.225 275 I CB 1.437 39.359 38.000 -0.131 0.000 1.366 275 I HN 0.211 nan 8.210 nan 0.000 0.466 276 T N 5.507 120.035 114.554 -0.045 0.000 2.756 276 T HA 0.384 4.734 4.350 -0.000 0.000 0.290 276 T C -0.592 174.092 174.700 -0.027 0.000 0.985 276 T CA -0.301 61.816 62.100 0.029 0.000 0.955 276 T CB 0.204 69.089 68.868 0.029 0.000 0.930 276 T HN 0.158 nan 8.240 nan 0.000 0.451 277 Y N 2.749 123.058 120.300 0.014 0.000 2.365 277 Y HA 0.332 4.881 4.550 -0.000 0.000 0.340 277 Y C 0.965 176.884 175.900 0.031 0.000 1.016 277 Y CA -0.482 57.629 58.100 0.019 0.000 1.196 277 Y CB 0.685 39.154 38.460 0.015 0.000 1.167 277 Y HN 0.343 nan 8.280 nan 0.000 0.509 278 K N 2.410 122.896 120.400 0.143 0.000 2.213 278 K HA 0.513 4.833 4.320 -0.000 0.000 0.270 278 K C 0.540 177.228 176.600 0.147 0.000 1.002 278 K CA -0.300 56.059 56.287 0.120 0.000 0.868 278 K CB 1.640 34.193 32.500 0.087 0.000 1.093 278 K HN 0.821 nan 8.250 nan 0.000 0.454 279 A N 2.657 125.543 122.820 0.109 0.000 1.858 279 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 279 A C 0.775 178.399 177.584 0.067 0.000 1.190 279 A CA 1.169 53.253 52.037 0.079 0.000 0.617 279 A CB -0.111 18.910 19.000 0.035 0.000 0.827 279 A HN 0.626 nan 8.150 nan 0.000 0.443 280 S N -0.032 115.709 115.700 0.069 0.000 2.564 280 S HA 0.255 4.725 4.470 -0.000 0.000 0.278 280 S C -0.313 174.406 174.600 0.199 0.000 1.333 280 S CA -0.209 58.021 58.200 0.051 0.000 1.048 280 S CB -0.011 63.221 63.200 0.054 0.000 0.900 280 S HN 0.551 nan 8.310 nan 0.000 0.505 281 H N 2.170 121.263 119.070 0.038 0.000 2.741 281 H HA 0.204 4.759 4.556 -0.000 0.000 0.261 281 H C -0.382 174.987 175.328 0.068 0.000 1.365 281 H CA -0.444 55.632 56.048 0.046 0.000 1.266 281 H CB -0.167 29.612 29.762 0.029 0.000 1.485 281 H HN 0.573 nan 8.280 nan 0.000 0.529 282 N N 4.454 123.269 118.700 0.192 0.000 2.555 282 N HA 0.165 4.905 4.740 -0.000 0.000 0.244 282 N C -0.576 175.039 175.510 0.175 0.000 1.114 282 N CA -0.212 52.927 53.050 0.148 0.000 0.963 282 N CB 0.923 39.475 38.487 0.109 0.000 1.276 282 N HN 0.417 nan 8.380 nan 0.000 0.510 283 I N 1.430 122.116 120.570 0.193 0.000 2.304 283 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 283 I C 1.124 177.357 176.117 0.193 0.000 1.018 283 I CA -0.717 60.735 61.300 0.253 0.000 1.260 283 I CB 1.182 39.367 38.000 0.309 0.000 1.390 283 I HN 0.369 nan 8.210 nan 0.000 0.475 284 G N 7.266 116.165 108.800 0.165 0.000 2.444 284 G HA2 0.514 4.474 3.960 -0.000 0.000 0.268 284 G HA3 0.514 4.474 3.960 -0.000 0.000 0.268 284 G C -0.299 174.667 174.900 0.110 0.000 1.203 284 G CA -0.432 44.733 45.100 0.109 0.000 0.835 284 G HN 0.433 nan 8.290 nan 0.000 0.543 285 I N 1.591 122.215 120.570 0.089 0.000 2.354 285 I HA 0.347 4.516 4.170 -0.000 0.000 0.286 285 I C 0.657 176.808 176.117 0.056 0.000 1.007 285 I CA -1.248 60.104 61.300 0.087 0.000 1.167 285 I CB 0.742 38.795 38.000 0.088 0.000 1.320 285 I HN 0.509 nan 8.210 nan 0.000 0.458 286 A N 8.327 131.172 122.820 0.041 0.000 2.454 286 A HA 0.623 4.943 4.320 -0.000 0.000 0.260 286 A C 0.069 177.668 177.584 0.024 0.000 1.106 286 A CA -0.038 52.012 52.037 0.021 0.000 0.780 286 A CB 0.278 19.279 19.000 0.003 0.000 1.044 286 A HN 0.776 nan 8.150 nan 0.000 0.498 287 M N 2.134 121.744 119.600 0.018 0.000 2.535 287 M HA 0.338 4.817 4.480 -0.000 0.000 0.314 287 M C -1.199 175.103 176.300 0.003 0.000 1.153 287 M CA -0.637 54.672 55.300 0.016 0.000 0.924 287 M CB 2.200 34.812 32.600 0.020 0.000 1.710 287 M HN 0.582 nan 8.290 nan 0.000 0.451 288 D N 1.558 121.958 120.400 0.000 0.000 2.217 288 D HA 0.435 5.075 4.640 -0.000 0.000 0.243 288 D C -0.670 175.624 176.300 -0.010 0.000 1.054 288 D CA -0.014 53.978 54.000 -0.012 0.000 0.838 288 D CB 2.088 42.879 40.800 -0.015 0.000 1.162 288 D HN 0.436 nan 8.370 nan 0.000 0.472 289 T N 0.587 115.126 114.554 -0.025 0.000 2.950 289 T HA 0.134 4.484 4.350 -0.000 0.000 0.288 289 T C 1.215 175.899 174.700 -0.027 0.000 1.035 289 T CA -0.671 61.420 62.100 -0.014 0.000 1.028 289 T CB 1.363 70.230 68.868 -0.001 0.000 1.109 289 T HN 0.251 nan 8.240 nan 0.000 0.514 290 E N 0.484 120.687 120.200 0.004 0.000 2.492 290 E HA -0.177 4.173 4.350 -0.000 0.000 0.204 290 E C 0.985 177.576 176.600 -0.015 0.000 1.073 290 E CA 0.968 57.379 56.400 0.018 0.000 0.887 290 E CB 0.031 29.763 29.700 0.053 0.000 0.813 290 E HN 0.536 nan 8.360 nan 0.000 0.562 291 Q N -0.546 119.200 119.800 -0.089 0.000 2.164 291 Q HA 0.246 4.586 4.340 -0.000 0.000 0.226 291 Q C 0.610 176.263 176.000 -0.578 0.000 0.813 291 Q CA 0.138 55.763 55.803 -0.296 0.000 0.978 291 Q CB 1.792 30.624 28.738 0.156 0.000 1.149 291 Q HN 0.246 nan 8.270 nan 0.000 0.489 292 G N 1.550 110.160 108.800 -0.317 0.000 2.500 292 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.209 292 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.209 292 G C -1.418 173.411 174.900 -0.120 0.000 1.283 292 G CA -0.702 44.249 45.100 -0.248 0.000 0.960 292 G HN 0.134 nan 8.290 nan 0.000 0.528 293 L N 0.556 121.725 121.223 -0.090 0.000 2.361 293 L HA 0.807 5.147 4.340 -0.000 0.000 0.278 293 L C 0.100 176.953 176.870 -0.029 0.000 1.113 293 L CA -0.196 54.617 54.840 -0.044 0.000 0.849 293 L CB 0.507 42.547 42.059 -0.032 0.000 1.155 293 L HN 0.667 nan 8.230 nan 0.000 0.452 294 I N 5.085 125.647 120.570 -0.013 0.000 2.533 294 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 294 I C -1.102 175.021 176.117 0.010 0.000 1.056 294 I CA -0.671 60.630 61.300 0.002 0.000 1.057 294 I CB 2.059 40.064 38.000 0.007 0.000 1.240 294 I HN 0.343 nan 8.210 nan 0.000 0.423 295 V N 8.383 128.306 119.914 0.015 0.000 2.266 295 V HA 0.340 4.460 4.120 -0.000 0.000 0.266 295 V C -2.233 173.879 176.094 0.030 0.000 1.036 295 V CA -1.334 60.980 62.300 0.022 0.000 0.828 295 V CB 0.465 32.299 31.823 0.018 0.000 1.081 295 V HN 0.540 nan 8.190 nan 0.000 0.449 296 P HA 0.330 nan 4.420 nan 0.000 0.276 296 P C -0.866 176.464 177.300 0.050 0.000 1.244 296 P CA -0.195 62.927 63.100 0.037 0.000 0.801 296 P CB 1.134 32.853 31.700 0.032 0.000 1.006 297 N N -0.937 117.795 118.700 0.053 0.000 2.328 297 N HA 0.446 5.186 4.740 -0.000 0.000 0.299 297 N C -1.261 174.288 175.510 0.064 0.000 1.179 297 N CA -1.078 52.015 53.050 0.072 0.000 0.793 297 N CB 1.009 39.546 38.487 0.083 0.000 1.366 297 N HN -0.032 nan 8.380 nan 0.000 0.493 298 V N 1.340 121.302 119.914 0.079 0.000 2.385 298 V HA 0.220 4.340 4.120 -0.000 0.000 0.269 298 V C 0.173 176.310 176.094 0.072 0.000 1.043 298 V CA -0.766 61.572 62.300 0.063 0.000 0.906 298 V CB 0.372 32.235 31.823 0.067 0.000 0.995 298 V HN 0.579 nan 8.190 nan 0.000 0.467 299 K N 4.324 124.755 120.400 0.051 0.000 2.401 299 K HA 0.121 4.441 4.320 -0.000 0.000 0.278 299 K C 0.594 177.221 176.600 0.046 0.000 1.018 299 K CA 0.114 56.431 56.287 0.050 0.000 0.981 299 K CB 0.039 32.558 32.500 0.031 0.000 0.933 299 K HN 0.726 nan 8.250 nan 0.000 0.477 300 N N 0.964 119.696 118.700 0.054 0.000 2.756 300 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 300 N C 0.733 176.255 175.510 0.019 0.000 1.062 300 N CA 0.565 53.626 53.050 0.018 0.000 0.696 300 N CB -1.619 36.867 38.487 -0.002 0.000 0.946 300 N HN 0.320 nan 8.380 nan 0.000 0.548 301 V N 0.447 120.404 119.914 0.071 0.000 2.568 301 V HA -0.293 3.826 4.120 -0.000 0.000 0.253 301 V C 2.571 178.694 176.094 0.047 0.000 1.072 301 V CA 2.308 64.657 62.300 0.082 0.000 1.084 301 V CB -0.194 31.719 31.823 0.150 0.000 0.676 301 V HN 0.586 nan 8.190 nan 0.000 0.469 302 Q N 1.603 121.394 119.800 -0.015 0.000 2.291 302 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 302 Q C 1.680 177.643 176.000 -0.061 0.000 0.970 302 Q CA 2.125 57.879 55.803 -0.083 0.000 0.876 302 Q CB -0.594 27.926 28.738 -0.363 0.000 0.935 302 Q HN 0.824 nan 8.270 nan 0.000 0.455 303 I N -2.987 117.554 120.570 -0.048 0.000 3.927 303 I HA 0.423 4.593 4.170 -0.000 0.000 0.332 303 I C 0.098 176.206 176.117 -0.015 0.000 1.485 303 I CA -0.765 60.516 61.300 -0.032 0.000 1.131 303 I CB 0.456 38.435 38.000 -0.034 0.000 1.092 303 I HN -0.172 nan 8.210 nan 0.000 0.410 304 R N 1.023 121.517 120.500 -0.010 0.000 2.832 304 R HA 0.659 4.999 4.340 -0.000 0.000 0.271 304 R C -0.197 176.098 176.300 -0.009 0.000 0.996 304 R CA -0.621 55.475 56.100 -0.007 0.000 0.977 304 R CB 2.045 32.338 30.300 -0.011 0.000 1.168 304 R HN 0.397 nan 8.270 nan 0.000 0.482 305 S N 0.104 115.802 115.700 -0.003 0.000 2.654 305 S HA 0.270 4.740 4.470 -0.000 0.000 0.283 305 S C 1.396 175.971 174.600 -0.043 0.000 1.180 305 S CA -0.771 57.426 58.200 -0.005 0.000 1.021 305 S CB 0.908 64.135 63.200 0.046 0.000 1.018 305 S HN 0.599 nan 8.310 nan 0.000 0.532 306 I N 0.295 120.807 120.570 -0.096 0.000 2.185 306 I HA -0.205 3.965 4.170 -0.000 0.000 0.246 306 I C 2.130 178.156 176.117 -0.152 0.000 1.088 306 I CA 1.839 63.005 61.300 -0.224 0.000 1.347 306 I CB -0.422 37.303 38.000 -0.458 0.000 1.041 306 I HN 0.772 nan 8.210 nan 0.000 0.415 307 F N 1.541 121.393 119.950 -0.163 0.000 2.113 307 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 307 F C 2.417 178.167 175.800 -0.083 0.000 1.103 307 F CA 1.778 59.710 58.000 -0.114 0.000 1.248 307 F CB -0.356 38.598 39.000 -0.077 0.000 0.999 307 F HN 0.026 nan 8.300 nan 0.000 0.475 308 E N 0.482 120.575 120.200 -0.178 0.000 2.077 308 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 308 E C 2.320 178.777 176.600 -0.238 0.000 0.989 308 E CA 1.735 57.987 56.400 -0.247 0.000 0.800 308 E CB -0.272 29.392 29.700 -0.060 0.000 0.746 308 E HN 0.498 nan 8.360 nan 0.000 0.452 309 I N 0.986 121.456 120.570 -0.166 0.000 2.226 309 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 309 I C 2.521 178.539 176.117 -0.166 0.000 1.100 309 I CA 0.952 62.178 61.300 -0.124 0.000 1.374 309 I CB -0.325 37.624 38.000 -0.084 0.000 1.057 309 I HN 0.101 nan 8.210 nan 0.000 0.413 310 A N 0.430 123.105 122.820 -0.241 0.000 1.877 310 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 310 A C 2.398 179.823 177.584 -0.264 0.000 1.186 310 A CA 2.469 54.368 52.037 -0.228 0.000 0.620 310 A CB -1.157 17.711 19.000 -0.220 0.000 0.822 310 A HN 0.366 nan 8.150 nan 0.000 0.443 311 T N -0.401 113.887 114.554 -0.443 0.000 2.665 311 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 311 T C 1.921 176.501 174.700 -0.200 0.000 1.035 311 T CA 1.933 63.808 62.100 -0.374 0.000 1.151 311 T CB -0.273 68.292 68.868 -0.504 0.000 0.862 311 T HN 0.619 nan 8.240 nan 0.000 0.438 312 E N 0.809 120.910 120.200 -0.165 0.000 2.110 312 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 312 E C 2.066 178.631 176.600 -0.059 0.000 0.988 312 E CA 0.843 57.190 56.400 -0.089 0.000 0.804 312 E CB -0.538 29.124 29.700 -0.064 0.000 0.745 312 E HN 0.425 nan 8.360 nan 0.000 0.458 313 L N 0.475 121.661 121.223 -0.062 0.000 2.046 313 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 313 L C 2.187 179.040 176.870 -0.029 0.000 1.077 313 L CA 1.424 56.247 54.840 -0.029 0.000 0.747 313 L CB -0.531 41.515 42.059 -0.022 0.000 0.896 313 L HN 0.313 nan 8.230 nan 0.000 0.432 314 N N -0.293 118.375 118.700 -0.054 0.000 2.084 314 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 314 N C 1.952 177.443 175.510 -0.031 0.000 1.030 314 N CA 0.989 54.014 53.050 -0.042 0.000 0.849 314 N CB -0.071 38.378 38.487 -0.062 0.000 1.012 314 N HN 0.277 nan 8.380 nan 0.000 0.423 315 R N 1.465 121.940 120.500 -0.042 0.000 2.083 315 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 315 R C 2.258 178.550 176.300 -0.013 0.000 1.137 315 R CA 1.130 57.213 56.100 -0.028 0.000 0.951 315 R CB -0.250 30.029 30.300 -0.035 0.000 0.851 315 R HN 0.193 nan 8.270 nan 0.000 0.434 316 L N 0.431 121.649 121.223 -0.009 0.000 2.056 316 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 316 L C 2.901 179.776 176.870 0.010 0.000 1.078 316 L CA 1.526 56.368 54.840 0.004 0.000 0.749 316 L CB -0.607 41.459 42.059 0.012 0.000 0.901 316 L HN 0.427 nan 8.230 nan 0.000 0.433 317 Q N 0.801 120.606 119.800 0.009 0.000 2.084 317 Q HA -0.292 4.048 4.340 -0.000 0.000 0.202 317 Q C 2.187 178.194 176.000 0.011 0.000 0.978 317 Q CA 1.888 57.699 55.803 0.014 0.000 0.844 317 Q CB 0.079 28.826 28.738 0.016 0.000 0.898 317 Q HN 0.213 nan 8.270 nan 0.000 0.426 318 K N -0.005 120.398 120.400 0.005 0.000 2.020 318 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 318 K C 1.949 178.554 176.600 0.008 0.000 1.050 318 K CA 1.403 57.693 56.287 0.005 0.000 0.929 318 K CB -0.346 32.153 32.500 -0.001 0.000 0.714 318 K HN 0.199 nan 8.250 nan 0.000 0.443 319 L N -0.011 121.216 121.223 0.007 0.000 2.109 319 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 319 L C 2.239 179.118 176.870 0.014 0.000 1.086 319 L CA 2.101 56.947 54.840 0.009 0.000 0.760 319 L CB -1.323 40.740 42.059 0.007 0.000 0.910 319 L HN 0.421 nan 8.230 nan 0.000 0.437 320 G N -1.284 107.525 108.800 0.016 0.000 2.421 320 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 320 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 320 G C 1.653 176.566 174.900 0.021 0.000 1.171 320 G CA 1.075 46.187 45.100 0.019 0.000 0.775 320 G HN 0.510 nan 8.290 nan 0.000 0.543 321 S N 0.198 115.910 115.700 0.020 0.000 2.561 321 S HA 0.434 4.904 4.470 -0.000 0.000 0.225 321 S C 1.932 176.546 174.600 0.022 0.000 0.977 321 S CA 1.057 59.270 58.200 0.021 0.000 0.926 321 S CB 0.126 63.338 63.200 0.020 0.000 0.769 321 S HN 0.569 nan 8.310 nan 0.000 0.533 322 A N 0.129 122.961 122.820 0.020 0.000 2.390 322 A HA 0.662 4.982 4.320 -0.000 0.000 0.232 322 A C 1.580 179.177 177.584 0.022 0.000 1.233 322 A CA 0.257 52.306 52.037 0.019 0.000 0.907 322 A CB -0.659 18.349 19.000 0.014 0.000 0.967 322 A HN 1.430 nan 8.150 nan 0.000 0.512 323 G N -0.500 108.316 108.800 0.026 0.000 2.148 323 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 323 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 323 G C 0.374 175.287 174.900 0.022 0.000 0.981 323 G CA 0.560 45.678 45.100 0.031 0.000 0.670 323 G HN 0.580 nan 8.290 nan 0.000 0.528 324 Q N -0.474 119.336 119.800 0.017 0.000 2.186 324 Q HA 0.408 4.748 4.340 -0.000 0.000 0.241 324 Q C 0.878 176.885 176.000 0.011 0.000 0.849 324 Q CA -0.345 55.465 55.803 0.012 0.000 1.053 324 Q CB 0.704 29.447 28.738 0.008 0.000 1.146 324 Q HN 0.582 nan 8.270 nan 0.000 0.475 325 L N 1.976 123.208 121.223 0.015 0.000 2.485 325 L HA 0.036 4.376 4.340 -0.000 0.000 0.275 325 L C 0.782 177.660 176.870 0.012 0.000 1.207 325 L CA 0.094 54.942 54.840 0.014 0.000 0.855 325 L CB 0.478 42.547 42.059 0.018 0.000 1.114 325 L HN 0.153 nan 8.230 nan 0.000 0.485 326 S N 0.411 116.117 115.700 0.011 0.000 2.654 326 S HA 0.245 4.715 4.470 -0.000 0.000 0.283 326 S C 0.960 175.567 174.600 0.011 0.000 1.180 326 S CA -0.602 57.603 58.200 0.009 0.000 1.021 326 S CB 1.666 64.870 63.200 0.007 0.000 1.018 326 S HN 0.648 nan 8.310 nan 0.000 0.532 327 T N 2.335 116.895 114.554 0.010 0.000 2.594 327 T HA -0.265 4.085 4.350 -0.000 0.000 0.266 327 T C 1.769 176.477 174.700 0.014 0.000 1.070 327 T CA 2.618 64.725 62.100 0.012 0.000 1.166 327 T CB -1.046 67.828 68.868 0.010 0.000 0.862 327 T HN 0.875 nan 8.240 nan 0.000 0.436 328 N N 0.766 119.474 118.700 0.013 0.000 2.137 328 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 328 N C 1.450 176.970 175.510 0.018 0.000 1.017 328 N CA 1.604 54.663 53.050 0.015 0.000 0.859 328 N CB -0.238 38.256 38.487 0.012 0.000 1.002 328 N HN 0.287 nan 8.380 nan 0.000 0.428 329 D N -0.660 119.750 120.400 0.017 0.000 2.264 329 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 329 D C 1.249 177.564 176.300 0.025 0.000 0.966 329 D CA 0.520 54.532 54.000 0.020 0.000 0.864 329 D CB 0.098 40.908 40.800 0.016 0.000 0.933 329 D HN 0.300 nan 8.370 nan 0.000 0.499 330 L N 0.224 121.461 121.223 0.023 0.000 2.408 330 L HA 0.192 4.532 4.340 -0.000 0.000 0.215 330 L C 1.017 177.903 176.870 0.027 0.000 1.081 330 L CA 0.418 55.273 54.840 0.025 0.000 0.840 330 L CB -0.347 41.725 42.059 0.022 0.000 1.002 330 L HN -0.003 nan 8.230 nan 0.000 0.468 331 I N -3.712 116.874 120.570 0.026 0.000 2.918 331 I HA 0.698 4.868 4.170 -0.000 0.000 0.316 331 I C 1.327 177.463 176.117 0.033 0.000 1.001 331 I CA -0.165 61.151 61.300 0.027 0.000 1.142 331 I CB 0.659 38.672 38.000 0.022 0.000 1.356 331 I HN 0.155 nan 8.210 nan 0.000 0.524 332 G N 1.447 110.267 108.800 0.034 0.000 2.148 332 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.254 332 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.254 332 G C 0.550 175.482 174.900 0.054 0.000 0.981 332 G CA -0.085 45.040 45.100 0.041 0.000 0.670 332 G HN 1.348 nan 8.290 nan 0.000 0.528 333 G N -0.328 108.504 108.800 0.054 0.000 2.380 333 G HA2 0.498 4.458 3.960 -0.000 0.000 0.242 333 G HA3 0.498 4.458 3.960 -0.000 0.000 0.242 333 G C 1.084 176.032 174.900 0.080 0.000 1.298 333 G CA 1.101 46.245 45.100 0.072 0.000 0.878 333 G HN 1.267 nan 8.290 nan 0.000 0.542 334 T N -0.936 113.689 114.554 0.119 0.000 2.971 334 T HA 0.376 4.726 4.350 -0.000 0.000 0.252 334 T C 0.060 174.877 174.700 0.196 0.000 1.022 334 T CA -0.034 62.142 62.100 0.127 0.000 0.980 334 T CB 0.166 69.114 68.868 0.132 0.000 1.044 334 T HN 0.511 nan 8.240 nan 0.000 0.501 335 F N 0.940 120.895 119.950 0.009 0.000 2.688 335 F HA 0.524 5.051 4.527 -0.000 0.000 0.308 335 F C -1.895 173.932 175.800 0.045 0.000 1.117 335 F CA -0.436 57.565 58.000 0.001 0.000 0.976 335 F CB 1.746 40.730 39.000 -0.027 0.000 1.291 335 F HN -0.070 nan 8.300 nan 0.000 0.439 336 T N 5.685 120.003 114.554 -0.394 0.000 2.893 336 T HA 0.707 5.057 4.350 -0.000 0.000 0.293 336 T C -1.157 173.428 174.700 -0.191 0.000 1.027 336 T CA -0.633 61.372 62.100 -0.159 0.000 0.988 336 T CB 1.824 70.617 68.868 -0.125 0.000 1.043 336 T HN 0.516 nan 8.240 nan 0.000 0.461 337 L N 1.647 122.887 121.223 0.028 0.000 2.341 337 L HA 0.810 5.150 4.340 -0.000 0.000 0.267 337 L C -0.158 176.729 176.870 0.028 0.000 1.009 337 L CA -0.969 53.894 54.840 0.038 0.000 0.819 337 L CB 2.206 44.383 42.059 0.196 0.000 1.323 337 L HN 0.633 nan 8.230 nan 0.000 0.425 338 S N 1.130 116.819 115.700 -0.019 0.000 2.756 338 S HA 0.269 4.739 4.470 -0.000 0.000 0.303 338 S C -0.625 173.977 174.600 0.004 0.000 1.135 338 S CA -0.698 57.497 58.200 -0.007 0.000 1.066 338 S CB 0.765 63.938 63.200 -0.045 0.000 1.008 338 S HN 0.612 nan 8.310 nan 0.000 0.482 339 N N 5.296 124.032 118.700 0.061 0.000 3.050 339 N HA 0.136 4.876 4.740 -0.000 0.000 0.289 339 N C 1.467 177.002 175.510 0.040 0.000 1.209 339 N CA -0.335 52.766 53.050 0.086 0.000 1.154 339 N CB -0.380 38.207 38.487 0.167 0.000 1.444 339 N HN 0.835 nan 8.380 nan 0.000 0.529 340 I N -1.358 119.209 120.570 -0.004 0.000 2.361 340 I HA 0.018 4.188 4.170 -0.000 0.000 0.251 340 I C 1.570 177.682 176.117 -0.007 0.000 1.133 340 I CA 1.210 62.502 61.300 -0.014 0.000 1.413 340 I CB -0.327 37.649 38.000 -0.039 0.000 1.073 340 I HN 0.275 nan 8.210 nan 0.000 0.424 341 G N 1.214 110.010 108.800 -0.007 0.000 2.679 341 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.212 341 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.212 341 G C 1.683 176.594 174.900 0.018 0.000 1.137 341 G CA 0.699 45.792 45.100 -0.012 0.000 0.787 341 G HN 0.625 nan 8.290 nan 0.000 0.534 342 S N -0.296 115.432 115.700 0.046 0.000 2.474 342 S HA 0.051 4.521 4.470 -0.000 0.000 0.235 342 S C 1.977 176.596 174.600 0.031 0.000 0.997 342 S CA 0.814 59.047 58.200 0.055 0.000 0.949 342 S CB -0.137 63.106 63.200 0.073 0.000 0.766 342 S HN 0.330 nan 8.310 nan 0.000 0.517 343 I N 0.148 120.727 120.570 0.016 0.000 3.194 343 I HA 0.456 4.626 4.170 -0.000 0.000 0.271 343 I C 1.363 177.477 176.117 -0.004 0.000 1.150 343 I CA 0.644 61.948 61.300 0.007 0.000 1.440 343 I CB 0.697 38.699 38.000 0.003 0.000 1.276 343 I HN 0.514 nan 8.210 nan 0.000 0.457 344 G N -0.768 108.024 108.800 -0.014 0.000 2.428 344 G HA2 0.507 4.467 3.960 -0.000 0.000 0.304 344 G HA3 0.507 4.467 3.960 -0.000 0.000 0.304 344 G C -0.858 174.018 174.900 -0.041 0.000 1.303 344 G CA -0.072 45.013 45.100 -0.026 0.000 0.825 344 G HN 0.557 nan 8.290 nan 0.000 0.484 345 G N -2.461 106.308 108.800 -0.052 0.000 2.612 345 G HA2 0.480 4.440 3.960 -0.000 0.000 0.686 345 G HA3 0.480 4.440 3.960 -0.000 0.000 0.686 345 G C 0.401 175.234 174.900 -0.111 0.000 1.274 345 G CA 0.700 45.760 45.100 -0.066 0.000 0.849 345 G HN 2.171 nan 8.290 nan 0.000 0.595 346 T N -2.582 111.890 114.554 -0.138 0.000 3.409 346 T HA 0.516 4.866 4.350 -0.000 0.000 0.188 346 T C 0.782 175.262 174.700 -0.366 0.000 0.929 346 T CA 0.677 62.606 62.100 -0.284 0.000 1.184 346 T CB 0.267 68.975 68.868 -0.266 0.000 1.570 346 T HN 0.840 nan 8.240 nan 0.000 0.367 347 Y N 1.950 122.195 120.300 -0.092 0.000 2.403 347 Y HA 0.782 5.332 4.550 -0.000 0.000 0.323 347 Y C 0.583 176.420 175.900 -0.104 0.000 1.226 347 Y CA -0.494 57.539 58.100 -0.111 0.000 1.235 347 Y CB 1.258 39.654 38.460 -0.106 0.000 1.248 347 Y HN 0.835 nan 8.280 nan 0.000 0.489 348 A N 1.482 124.343 122.820 0.068 0.000 2.583 348 A HA 0.661 4.981 4.320 -0.000 0.000 0.289 348 A C -1.463 176.105 177.584 -0.026 0.000 1.151 348 A CA -1.001 51.032 52.037 -0.006 0.000 0.695 348 A CB 1.974 20.945 19.000 -0.048 0.000 1.290 348 A HN 0.537 nan 8.150 nan 0.000 0.419 349 K N 1.925 122.302 120.400 -0.039 0.000 2.540 349 K HA 0.372 4.692 4.320 -0.000 0.000 0.218 349 K C -2.580 173.996 176.600 -0.040 0.000 1.017 349 K CA -1.454 54.807 56.287 -0.044 0.000 1.029 349 K CB 0.757 33.223 32.500 -0.057 0.000 1.348 349 K HN 0.607 nan 8.250 nan 0.000 0.508 350 P HA 0.137 nan 4.420 nan 0.000 0.274 350 P C -0.516 176.801 177.300 0.029 0.000 1.246 350 P CA -0.549 62.536 63.100 -0.025 0.000 0.795 350 P CB 1.004 32.672 31.700 -0.054 0.000 1.006 351 V N 2.323 122.257 119.914 0.034 0.000 2.384 351 V HA 0.244 4.364 4.120 -0.000 0.000 0.287 351 V C 0.716 176.900 176.094 0.150 0.000 1.020 351 V CA -0.751 61.615 62.300 0.110 0.000 0.850 351 V CB 0.900 32.733 31.823 0.016 0.000 0.987 351 V HN 0.378 nan 8.190 nan 0.000 0.436 352 I N 5.341 126.076 120.570 0.276 0.000 2.710 352 I HA 0.043 4.213 4.170 -0.000 0.000 0.286 352 I C -0.261 175.868 176.117 0.020 0.000 1.181 352 I CA -0.131 61.184 61.300 0.024 0.000 1.430 352 I CB 0.364 38.262 38.000 -0.170 0.000 1.367 352 I HN 0.294 nan 8.210 nan 0.000 0.577 353 L N 9.339 130.548 121.223 -0.023 0.000 2.282 353 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 353 L C -2.046 174.814 176.870 -0.017 0.000 1.075 353 L CA -2.195 52.638 54.840 -0.012 0.000 0.839 353 L CB -0.386 41.662 42.059 -0.019 0.000 1.219 353 L HN 0.289 nan 8.230 nan 0.000 0.434 354 P HA 0.112 nan 4.420 nan 0.000 0.267 354 P C -1.952 175.345 177.300 -0.004 0.000 1.200 354 P CA -0.761 62.334 63.100 -0.009 0.000 0.772 354 P CB -0.066 31.635 31.700 0.001 0.000 0.855 355 P HA 0.163 nan 4.420 nan 0.000 0.254 355 P C -0.134 177.148 177.300 -0.029 0.000 1.494 355 P CA 0.046 63.136 63.100 -0.017 0.000 0.961 355 P CB 0.383 32.077 31.700 -0.010 0.000 1.493 356 E N 0.067 120.250 120.200 -0.029 0.000 2.425 356 E HA 0.074 4.424 4.350 -0.000 0.000 0.258 356 E C 1.102 177.657 176.600 -0.075 0.000 1.151 356 E CA -0.114 56.262 56.400 -0.040 0.000 0.958 356 E CB 1.017 30.692 29.700 -0.041 0.000 0.968 356 E HN -0.043 nan 8.360 nan 0.000 0.451 357 V N -2.233 117.630 119.914 -0.085 0.000 3.643 357 V HA 0.538 4.658 4.120 -0.000 0.000 0.280 357 V C 0.263 176.268 176.094 -0.148 0.000 1.351 357 V CA 0.311 62.539 62.300 -0.120 0.000 1.073 357 V CB 0.046 31.797 31.823 -0.120 0.000 0.863 357 V HN 0.545 nan 8.190 nan 0.000 0.436 358 A N 0.145 122.861 122.820 -0.173 0.000 2.587 358 A HA 0.909 5.229 4.320 -0.000 0.000 0.293 358 A C -1.400 175.928 177.584 -0.425 0.000 1.087 358 A CA -0.511 51.386 52.037 -0.233 0.000 0.692 358 A CB 2.459 21.352 19.000 -0.178 0.000 1.291 358 A HN 0.656 nan 8.150 nan 0.000 0.407 359 I N 0.022 120.412 120.570 -0.300 0.000 2.841 359 I HA 0.715 4.885 4.170 -0.000 0.000 0.298 359 I C -0.257 175.803 176.117 -0.095 0.000 1.304 359 I CA -0.273 60.831 61.300 -0.327 0.000 1.019 359 I CB 2.226 40.112 38.000 -0.190 0.000 1.282 359 I HN 0.996 nan 8.210 nan 0.000 0.432 360 G N 4.856 113.548 108.800 -0.180 0.000 2.495 360 G HA2 0.803 4.763 3.960 -0.000 0.000 0.318 360 G HA3 0.803 4.763 3.960 -0.000 0.000 0.318 360 G C -1.581 173.048 174.900 -0.451 0.000 1.257 360 G CA -0.549 44.251 45.100 -0.502 0.000 0.962 360 G HN 0.849 nan 8.290 nan 0.000 0.483 361 A N 1.500 124.027 122.820 -0.489 0.000 2.342 361 A HA 0.796 5.116 4.320 -0.000 0.000 0.323 361 A C -0.536 176.834 177.584 -0.357 0.000 1.125 361 A CA -0.558 51.289 52.037 -0.317 0.000 0.785 361 A CB 0.957 19.838 19.000 -0.199 0.000 1.221 361 A HN 0.684 nan 8.150 nan 0.000 0.463 362 L N 2.671 123.751 121.223 -0.239 0.000 2.296 362 L HA 0.641 4.981 4.340 -0.000 0.000 0.286 362 L C 0.977 177.763 176.870 -0.140 0.000 1.023 362 L CA -0.547 54.163 54.840 -0.216 0.000 0.812 362 L CB 1.654 43.618 42.059 -0.157 0.000 1.223 362 L HN 0.809 nan 8.230 nan 0.000 0.421 363 G N 1.205 109.897 108.800 -0.181 0.000 2.563 363 G HA2 0.361 4.321 3.960 -0.000 0.000 0.283 363 G HA3 0.361 4.321 3.960 -0.000 0.000 0.283 363 G C -0.297 174.534 174.900 -0.116 0.000 1.309 363 G CA -0.474 44.529 45.100 -0.161 0.000 1.022 363 G HN 0.480 nan 8.290 nan 0.000 0.501 364 T N 0.818 115.307 114.554 -0.109 0.000 2.867 364 T HA 0.159 4.509 4.350 -0.000 0.000 0.297 364 T C 0.665 175.296 174.700 -0.116 0.000 0.989 364 T CA 0.373 62.420 62.100 -0.089 0.000 1.159 364 T CB 0.252 69.075 68.868 -0.074 0.000 0.928 364 T HN 0.220 nan 8.240 nan 0.000 0.538 365 I N 3.584 124.080 120.570 -0.124 0.000 2.496 365 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 365 I C 0.425 176.474 176.117 -0.112 0.000 1.080 365 I CA -0.038 61.168 61.300 -0.156 0.000 1.404 365 I CB 0.649 38.490 38.000 -0.263 0.000 1.403 365 I HN 0.513 nan 8.210 nan 0.000 0.539 366 K N 5.094 125.433 120.400 -0.102 0.000 2.557 366 K HA 0.655 4.975 4.320 -0.000 0.000 0.257 366 K C -1.437 175.120 176.600 -0.072 0.000 0.933 366 K CA -0.556 55.684 56.287 -0.078 0.000 0.820 366 K CB 1.775 34.225 32.500 -0.083 0.000 1.330 366 K HN 0.638 nan 8.250 nan 0.000 0.432 367 A N 4.775 127.560 122.820 -0.057 0.000 2.366 367 A HA 0.650 4.970 4.320 -0.000 0.000 0.272 367 A C -0.927 176.622 177.584 -0.058 0.000 1.135 367 A CA -0.356 51.648 52.037 -0.054 0.000 0.804 367 A CB -0.062 18.913 19.000 -0.043 0.000 1.064 367 A HN 0.609 nan 8.150 nan 0.000 0.499 368 L N 2.935 124.120 121.223 -0.064 0.000 2.393 368 L HA 0.472 4.812 4.340 -0.000 0.000 0.260 368 L C -2.601 174.215 176.870 -0.090 0.000 1.002 368 L CA -2.256 52.540 54.840 -0.073 0.000 0.818 368 L CB 2.633 44.648 42.059 -0.074 0.000 1.369 368 L HN 0.388 nan 8.230 nan 0.000 0.412 369 P HA 0.290 nan 4.420 nan 0.000 0.271 369 P C -1.150 176.019 177.300 -0.218 0.000 1.226 369 P CA -0.306 62.700 63.100 -0.156 0.000 0.765 369 P CB 0.607 32.207 31.700 -0.168 0.000 0.835 370 R N 2.470 122.832 120.500 -0.230 0.000 2.651 370 R HA 0.429 4.769 4.340 -0.000 0.000 0.278 370 R C -0.639 175.534 176.300 -0.211 0.000 1.010 370 R CA -0.832 55.127 56.100 -0.235 0.000 0.896 370 R CB 0.968 31.211 30.300 -0.095 0.000 1.211 370 R HN 0.301 nan 8.270 nan 0.000 0.456 371 F N 2.252 122.202 119.950 -0.000 0.000 2.471 371 F HA 0.125 4.652 4.527 -0.000 0.000 0.353 371 F C 1.508 177.309 175.800 0.001 0.000 1.113 371 F CA -0.167 57.834 58.000 0.001 0.000 1.262 371 F CB 0.380 39.382 39.000 0.004 0.000 1.146 371 F HN 0.475 nan 8.300 nan 0.000 0.578 372 N N 0.955 119.780 118.700 0.208 0.000 2.538 372 N HA 0.158 4.898 4.740 -0.000 0.000 0.292 372 N C 0.587 176.152 175.510 0.092 0.000 1.262 372 N CA -0.545 52.573 53.050 0.113 0.000 0.976 372 N CB 0.144 38.676 38.487 0.075 0.000 1.161 372 N HN 0.603 nan 8.380 nan 0.000 0.598 373 E N -0.067 120.166 120.200 0.056 0.000 2.070 373 E HA -0.223 4.126 4.350 -0.000 0.000 0.197 373 E C 0.934 177.548 176.600 0.023 0.000 1.004 373 E CA 1.608 58.029 56.400 0.036 0.000 0.805 373 E CB -0.232 29.485 29.700 0.028 0.000 0.744 373 E HN 0.568 nan 8.360 nan 0.000 0.451 374 K N -0.336 120.081 120.400 0.028 0.000 2.585 374 K HA -0.010 4.310 4.320 -0.000 0.000 0.194 374 K C 1.024 177.629 176.600 0.008 0.000 1.037 374 K CA 0.539 56.837 56.287 0.018 0.000 0.964 374 K CB -0.037 32.478 32.500 0.025 0.000 0.787 374 K HN 0.282 nan 8.250 nan 0.000 0.488 375 G N 1.637 110.443 108.800 0.011 0.000 2.198 375 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 375 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 375 G C -0.600 174.348 174.900 0.080 0.000 1.025 375 G CA 0.115 45.179 45.100 -0.060 0.000 0.769 375 G HN 0.428 nan 8.290 nan 0.000 0.507 376 E N -0.996 119.318 120.200 0.190 0.000 2.212 376 E HA 0.521 4.871 4.350 -0.000 0.000 0.270 376 E C 0.060 176.813 176.600 0.256 0.000 0.956 376 E CA -1.096 55.431 56.400 0.212 0.000 0.825 376 E CB 2.254 32.015 29.700 0.102 0.000 1.167 376 E HN 0.061 nan 8.360 nan 0.000 0.400 377 V N 2.630 122.641 119.914 0.162 0.000 2.387 377 V HA 0.062 4.182 4.120 -0.000 0.000 0.260 377 V C -0.072 176.009 176.094 -0.023 0.000 1.054 377 V CA -0.291 62.010 62.300 0.001 0.000 0.967 377 V CB -0.288 31.508 31.823 -0.046 0.000 1.036 377 V HN 0.748 nan 8.190 nan 0.000 0.481 378 C N 4.430 123.704 119.300 -0.043 0.000 2.505 378 C HA 0.464 4.924 4.460 -0.000 0.000 0.358 378 C C 0.537 175.494 174.990 -0.055 0.000 1.226 378 C CA -1.177 57.822 59.018 -0.032 0.000 1.900 378 C CB 1.614 29.348 27.740 -0.009 0.000 2.306 378 C HN 0.813 nan 8.230 nan 0.000 0.512 379 K N 1.417 121.794 120.400 -0.040 0.000 2.312 379 K HA 0.536 4.856 4.320 -0.000 0.000 0.287 379 K C -0.578 175.997 176.600 -0.041 0.000 1.062 379 K CA 0.148 56.409 56.287 -0.043 0.000 0.934 379 K CB 0.413 32.893 32.500 -0.032 0.000 1.027 379 K HN 0.844 nan 8.250 nan 0.000 0.478 380 A N 4.445 127.235 122.820 -0.050 0.000 2.356 380 A HA 0.275 4.595 4.320 -0.000 0.000 0.310 380 A C -1.042 176.511 177.584 -0.053 0.000 1.075 380 A CA -0.851 51.158 52.037 -0.046 0.000 0.746 380 A CB 1.348 20.322 19.000 -0.044 0.000 1.221 380 A HN 0.626 nan 8.150 nan 0.000 0.443 381 Q N 2.190 121.959 119.800 -0.052 0.000 2.324 381 Q HA 0.245 4.585 4.340 -0.000 0.000 0.257 381 Q C -0.414 175.540 176.000 -0.077 0.000 1.080 381 Q CA 0.246 56.009 55.803 -0.066 0.000 0.907 381 Q CB 0.445 29.144 28.738 -0.065 0.000 1.274 381 Q HN 0.551 nan 8.270 nan 0.000 0.434 382 I N 3.197 123.716 120.570 -0.084 0.000 2.359 382 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 382 I C 0.139 176.186 176.117 -0.117 0.000 0.987 382 I CA -0.508 60.739 61.300 -0.089 0.000 1.225 382 I CB 1.265 39.216 38.000 -0.081 0.000 1.366 382 I HN 0.488 nan 8.210 nan 0.000 0.466 383 M N 6.376 125.905 119.600 -0.119 0.000 2.465 383 M HA 0.425 4.905 4.480 -0.000 0.000 0.316 383 M C -1.053 175.138 176.300 -0.183 0.000 1.121 383 M CA -0.498 54.712 55.300 -0.150 0.000 0.934 383 M CB 1.956 34.477 32.600 -0.132 0.000 1.692 383 M HN 0.490 nan 8.290 nan 0.000 0.444 384 N N 1.883 120.411 118.700 -0.287 0.000 2.498 384 N HA 0.498 5.238 4.740 -0.000 0.000 0.287 384 N C -1.398 173.930 175.510 -0.303 0.000 1.097 384 N CA -0.534 52.270 53.050 -0.410 0.000 0.973 384 N CB 2.280 40.225 38.487 -0.903 0.000 1.153 384 N HN 0.367 nan 8.380 nan 0.000 0.472 385 V N 1.291 121.078 119.914 -0.212 0.000 2.555 385 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 385 V C -0.998 174.915 176.094 -0.301 0.000 1.038 385 V CA -0.281 61.816 62.300 -0.339 0.000 0.887 385 V CB 1.753 33.365 31.823 -0.352 0.000 0.991 385 V HN 0.683 nan 8.190 nan 0.000 0.434 386 S N 6.057 121.482 115.700 -0.457 0.000 2.707 386 S HA 0.570 5.040 4.470 -0.000 0.000 0.303 386 S C -1.409 172.954 174.600 -0.396 0.000 1.132 386 S CA -0.423 57.617 58.200 -0.266 0.000 1.046 386 S CB 0.875 64.007 63.200 -0.113 0.000 1.004 386 S HN 0.719 nan 8.310 nan 0.000 0.483 387 W N 1.483 122.777 121.300 -0.010 0.000 2.570 387 W HA 0.668 5.328 4.660 -0.000 0.000 0.337 387 W C 0.383 176.873 176.519 -0.048 0.000 1.067 387 W CA -0.567 56.760 57.345 -0.030 0.000 1.229 387 W CB 1.246 30.732 29.460 0.042 0.000 1.355 387 W HN 0.377 nan 8.180 nan 0.000 0.555 388 S N 1.322 117.130 115.700 0.181 0.000 2.500 388 S HA 0.882 5.352 4.470 -0.000 0.000 0.301 388 S C -0.797 173.831 174.600 0.046 0.000 1.092 388 S CA -0.657 57.609 58.200 0.111 0.000 1.030 388 S CB 1.410 64.701 63.200 0.152 0.000 1.031 388 S HN 0.535 nan 8.310 nan 0.000 0.483 389 A N 1.791 124.631 122.820 0.033 0.000 2.549 389 A HA 0.581 4.901 4.320 -0.000 0.000 0.297 389 A C -1.250 176.300 177.584 -0.056 0.000 1.061 389 A CA -0.716 51.298 52.037 -0.037 0.000 0.690 389 A CB 1.116 20.107 19.000 -0.015 0.000 1.287 389 A HN 0.644 nan 8.150 nan 0.000 0.402 390 D N 0.997 121.321 120.400 -0.127 0.000 2.367 390 D HA -0.000 4.640 4.640 -0.000 0.000 0.255 390 D C 0.736 177.018 176.300 -0.029 0.000 1.300 390 D CA 0.312 54.250 54.000 -0.104 0.000 0.959 390 D CB 0.068 40.797 40.800 -0.119 0.000 1.064 390 D HN 0.572 nan 8.370 nan 0.000 0.509 391 H N 4.272 123.335 119.070 -0.013 0.000 2.561 391 H HA 0.024 4.580 4.556 0.000 0.000 0.278 391 H C 1.407 176.701 175.328 -0.056 0.000 1.014 391 H CA 0.730 56.756 56.048 -0.037 0.000 1.211 391 H CB 0.417 30.169 29.762 -0.018 0.000 1.365 391 H HN 0.469 nan 8.280 nan 0.000 0.594 392 R N -0.114 120.447 120.500 0.101 0.000 2.127 392 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 392 R C 1.517 177.832 176.300 0.026 0.000 1.134 392 R CA 1.890 58.021 56.100 0.052 0.000 0.975 392 R CB 0.105 30.415 30.300 0.017 0.000 0.865 392 R HN 0.385 nan 8.270 nan 0.000 0.447 393 I N -4.099 116.463 120.570 -0.014 0.000 4.557 393 I HA 0.275 4.445 4.170 -0.000 0.000 0.333 393 I C 0.029 176.094 176.117 -0.087 0.000 1.332 393 I CA -0.046 61.228 61.300 -0.043 0.000 1.240 393 I CB 0.835 38.796 38.000 -0.065 0.000 1.312 393 I HN -0.189 nan 8.210 nan 0.000 0.457 394 I N 3.844 124.326 120.570 -0.147 0.000 2.382 394 I HA 0.304 4.474 4.170 -0.000 0.000 0.285 394 I C -0.709 175.129 176.117 -0.466 0.000 1.007 394 I CA -0.780 60.376 61.300 -0.239 0.000 1.142 394 I CB 1.005 38.870 38.000 -0.226 0.000 1.289 394 I HN 0.171 nan 8.210 nan 0.000 0.453 395 D N 4.585 124.768 120.400 -0.363 0.000 2.411 395 D HA 0.153 4.793 4.640 -0.000 0.000 0.251 395 D C 1.356 177.339 176.300 -0.529 0.000 1.201 395 D CA -0.548 53.177 54.000 -0.460 0.000 0.996 395 D CB 0.793 41.498 40.800 -0.158 0.000 1.101 395 D HN 0.508 nan 8.370 nan 0.000 0.504 396 G N -0.743 107.755 108.800 -0.504 0.000 2.422 396 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 396 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 396 G C 1.423 176.201 174.900 -0.204 0.000 1.146 396 G CA 1.133 46.005 45.100 -0.380 0.000 0.769 396 G HN 0.644 nan 8.290 nan 0.000 0.547 397 A N 0.159 122.874 122.820 -0.176 0.000 1.929 397 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 397 A C 2.521 179.964 177.584 -0.235 0.000 1.176 397 A CA 2.253 54.200 52.037 -0.151 0.000 0.628 397 A CB -0.691 18.264 19.000 -0.076 0.000 0.816 397 A HN 0.283 nan 8.150 nan 0.000 0.444 398 T N -0.571 113.834 114.554 -0.249 0.000 2.737 398 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 398 T C 1.941 176.341 174.700 -0.500 0.000 1.038 398 T CA 1.630 63.518 62.100 -0.352 0.000 1.144 398 T CB -0.633 68.103 68.868 -0.219 0.000 0.866 398 T HN 0.371 nan 8.240 nan 0.000 0.434 399 V N 0.837 120.512 119.914 -0.399 0.000 2.490 399 V HA -0.120 4.000 4.120 -0.000 0.000 0.250 399 V C 2.479 178.215 176.094 -0.596 0.000 1.061 399 V CA 2.462 64.500 62.300 -0.437 0.000 1.064 399 V CB -0.616 31.057 31.823 -0.250 0.000 0.670 399 V HN 0.498 nan 8.190 nan 0.000 0.461 400 S N -0.442 114.855 115.700 -0.671 0.000 2.371 400 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 400 S C 2.135 176.511 174.600 -0.374 0.000 1.029 400 S CA 1.402 59.131 58.200 -0.785 0.000 0.978 400 S CB -0.341 62.544 63.200 -0.525 0.000 0.833 400 S HN 0.710 nan 8.310 nan 0.000 0.466 401 R N -0.513 119.759 120.500 -0.380 0.000 2.073 401 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 401 R C 2.132 178.171 176.300 -0.436 0.000 1.120 401 R CA 1.489 57.397 56.100 -0.320 0.000 0.967 401 R CB -0.631 29.492 30.300 -0.294 0.000 0.862 401 R HN 0.554 nan 8.270 nan 0.000 0.436 402 F N 1.409 120.781 119.950 -0.964 0.000 2.095 402 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 402 F C 2.583 178.208 175.800 -0.292 0.000 1.104 402 F CA 1.934 59.527 58.000 -0.679 0.000 1.232 402 F CB -0.564 37.993 39.000 -0.739 0.000 0.987 402 F HN -0.105 nan 8.300 nan 0.000 0.475 403 S N 0.355 115.845 115.700 -0.351 0.000 2.368 403 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 403 S C 1.943 176.591 174.600 0.080 0.000 1.030 403 S CA 1.643 59.753 58.200 -0.149 0.000 0.999 403 S CB -0.603 62.723 63.200 0.210 0.000 0.844 403 S HN 0.533 nan 8.310 nan 0.000 0.459 404 N N 1.404 120.128 118.700 0.040 0.000 2.104 404 N HA -0.079 4.661 4.740 -0.000 0.000 0.190 404 N C 1.595 177.129 175.510 0.039 0.000 1.024 404 N CA 1.113 54.214 53.050 0.085 0.000 0.853 404 N CB -0.788 37.736 38.487 0.062 0.000 1.008 404 N HN 0.349 nan 8.380 nan 0.000 0.424 405 L N -0.282 120.926 121.223 -0.024 0.000 2.017 405 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 405 L C 2.125 178.955 176.870 -0.066 0.000 1.073 405 L CA 1.517 56.307 54.840 -0.083 0.000 0.745 405 L CB -1.060 41.019 42.059 0.032 0.000 0.894 405 L HN 0.298 nan 8.230 nan 0.000 0.432 406 W N 0.933 122.099 121.300 -0.223 0.000 2.338 406 W HA -0.281 4.380 4.660 0.000 0.000 0.304 406 W C 2.729 179.301 176.519 0.089 0.000 1.212 406 W CA 2.682 59.995 57.345 -0.054 0.000 1.264 406 W CB -0.162 29.141 29.460 -0.261 0.000 1.142 406 W HN 0.204 nan 8.180 nan 0.000 0.512 407 K N 0.199 120.739 120.400 0.234 0.000 2.057 407 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 407 K C 2.290 178.883 176.600 -0.012 0.000 1.050 407 K CA 2.163 58.509 56.287 0.099 0.000 0.935 407 K CB -0.559 32.083 32.500 0.236 0.000 0.715 407 K HN 0.223 nan 8.250 nan 0.000 0.439 408 S N -0.532 115.168 115.700 -0.001 0.000 2.402 408 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 408 S C 1.890 176.491 174.600 0.002 0.000 1.021 408 S CA 0.551 58.755 58.200 0.007 0.000 0.974 408 S CB -0.580 62.655 63.200 0.058 0.000 0.800 408 S HN 0.334 nan 8.310 nan 0.000 0.484 409 Y N 1.901 122.227 120.300 0.044 0.000 2.274 409 Y HA 0.151 4.701 4.550 -0.000 0.000 0.290 409 Y C 2.175 178.020 175.900 -0.092 0.000 1.145 409 Y CA 0.442 58.553 58.100 0.018 0.000 1.203 409 Y CB -0.495 37.983 38.460 0.028 0.000 0.984 409 Y HN 0.264 nan 8.280 nan 0.000 0.533 410 L N -1.017 120.187 121.223 -0.032 0.000 2.202 410 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 410 L C 2.139 178.945 176.870 -0.107 0.000 1.083 410 L CA 0.761 55.539 54.840 -0.103 0.000 0.790 410 L CB -0.351 41.547 42.059 -0.269 0.000 0.942 410 L HN 0.123 nan 8.230 nan 0.000 0.452 411 E N 0.684 120.815 120.200 -0.116 0.000 2.106 411 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 411 E C 0.074 176.560 176.600 -0.190 0.000 0.984 411 E CA 0.728 57.058 56.400 -0.118 0.000 0.806 411 E CB 0.056 29.708 29.700 -0.080 0.000 0.750 411 E HN 0.521 nan 8.360 nan 0.000 0.458 412 N N 0.956 119.471 118.700 -0.308 0.000 2.804 412 N HA 0.143 4.883 4.740 -0.000 0.000 0.251 412 N C -2.420 172.850 175.510 -0.399 0.000 1.250 412 N CA -1.136 51.589 53.050 -0.541 0.000 0.820 412 N CB 1.522 39.240 38.487 -1.281 0.000 1.156 412 N HN -0.080 nan 8.380 nan 0.000 0.512 413 P HA -0.127 nan 4.420 nan 0.000 0.221 413 P C 1.419 178.742 177.300 0.038 0.000 1.145 413 P CA 0.903 63.992 63.100 -0.017 0.000 0.795 413 P CB 0.413 32.100 31.700 -0.022 0.000 0.775 414 A N -0.630 122.175 122.820 -0.025 0.000 1.917 414 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 414 A C 1.871 179.616 177.584 0.268 0.000 1.182 414 A CA 1.665 53.754 52.037 0.086 0.000 0.633 414 A CB -1.781 17.258 19.000 0.065 0.000 0.819 414 A HN 0.057 nan 8.150 nan 0.000 0.448 415 F N -0.433 119.602 119.950 0.142 0.000 2.120 415 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 415 F C 2.492 178.449 175.800 0.261 0.000 1.095 415 F CA 0.967 59.088 58.000 0.202 0.000 1.249 415 F CB -1.298 37.828 39.000 0.209 0.000 0.995 415 F HN 0.160 nan 8.300 nan 0.000 0.480 416 M N -0.553 119.291 119.600 0.407 0.000 2.106 416 M HA -0.275 4.205 4.480 -0.000 0.000 0.259 416 M C 2.405 178.758 176.300 0.089 0.000 1.068 416 M CA 1.468 56.830 55.300 0.103 0.000 1.100 416 M CB -0.761 31.841 32.600 0.003 0.000 1.351 416 M HN 0.167 nan 8.290 nan 0.000 0.404 417 L N 0.100 121.400 121.223 0.127 0.000 2.103 417 L HA -0.313 4.027 4.340 -0.000 0.000 0.215 417 L C 2.381 179.304 176.870 0.089 0.000 1.080 417 L CA 1.416 56.314 54.840 0.097 0.000 0.764 417 L CB -0.448 41.675 42.059 0.108 0.000 0.890 417 L HN 0.380 nan 8.230 nan 0.000 0.435 418 L N -0.680 120.617 121.223 0.123 0.000 2.012 418 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 418 L C 1.623 178.532 176.870 0.066 0.000 1.073 418 L CA 1.615 56.513 54.840 0.096 0.000 0.748 418 L CB -0.254 41.872 42.059 0.112 0.000 0.891 418 L HN 0.371 nan 8.230 nan 0.000 0.431 419 D N -0.991 119.448 120.400 0.065 0.000 2.398 419 D HA 0.193 4.832 4.640 -0.000 0.000 0.210 419 D C 0.467 176.779 176.300 0.020 0.000 1.094 419 D CA 0.039 54.065 54.000 0.043 0.000 0.839 419 D CB 0.640 41.474 40.800 0.058 0.000 0.963 419 D HN 0.229 nan 8.370 nan 0.000 0.506 420 L N 1.079 122.311 121.223 0.015 0.000 2.418 420 L HA 0.262 4.602 4.340 -0.000 0.000 0.265 420 L C 0.846 177.721 176.870 0.008 0.000 1.143 420 L CA 0.011 54.853 54.840 0.004 0.000 0.809 420 L CB 0.865 42.924 42.059 -0.000 0.000 1.124 420 L HN -0.347 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 0.003 0.000 0.838 421 K CB 0.000 32.500 32.500 0.000 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543