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_G 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 -0.004 0.000 0.946 188 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 189 K N 1.225 121.622 120.400 -0.005 0.000 2.501 189 K HA 0.404 4.724 4.320 0.000 0.000 0.252 189 K C -1.516 175.080 176.600 -0.006 0.000 0.934 189 K CA -0.583 55.701 56.287 -0.005 0.000 0.797 189 K CB 2.297 34.795 32.500 -0.004 0.000 1.270 189 K HN 0.002 nan 8.250 nan 0.000 0.431 190 D N 1.663 122.060 120.400 -0.007 0.000 2.414 190 D HA 0.093 4.733 4.640 0.000 0.000 0.242 190 D C -0.038 176.257 176.300 -0.008 0.000 1.129 190 D CA 0.487 54.482 54.000 -0.008 0.000 0.885 190 D CB 0.645 41.440 40.800 -0.008 0.000 1.198 190 D HN 0.177 nan 8.370 nan 0.000 0.437 191 R N 1.587 122.081 120.500 -0.009 0.000 2.472 191 R HA 0.235 4.575 4.340 0.000 0.000 0.294 191 R C -0.983 175.311 176.300 -0.011 0.000 1.243 191 R CA -0.484 55.611 56.100 -0.009 0.000 1.023 191 R CB 0.512 30.807 30.300 -0.008 0.000 1.157 191 R HN 0.328 nan 8.270 nan 0.000 0.530 192 T N 3.591 118.139 114.554 -0.009 0.000 2.884 192 T HA 0.204 4.554 4.350 0.000 0.000 0.298 192 T C -0.479 174.216 174.700 -0.007 0.000 0.998 192 T CA -0.117 61.977 62.100 -0.009 0.000 1.124 192 T CB 0.951 69.814 68.868 -0.007 0.000 0.931 192 T HN 0.654 nan 8.240 nan 0.000 0.531 193 E N 1.539 121.733 120.200 -0.009 0.000 2.397 193 E HA 0.462 4.812 4.350 0.000 0.000 0.293 193 E C -3.122 173.475 176.600 -0.004 0.000 0.930 193 E CA -1.761 54.636 56.400 -0.005 0.000 0.793 193 E CB -0.049 29.648 29.700 -0.005 0.000 1.259 193 E HN 0.254 nan 8.360 nan 0.000 0.406 194 P HA -0.001 nan 4.420 nan 0.000 0.266 194 P C -0.843 176.470 177.300 0.022 0.000 1.186 194 P CA -0.353 62.755 63.100 0.015 0.000 0.767 194 P CB 0.471 32.185 31.700 0.024 0.000 0.820 195 V N 3.514 123.443 119.914 0.025 0.000 2.368 195 V HA 0.201 4.321 4.120 0.000 0.000 0.266 195 V C 0.622 176.776 176.094 0.100 0.000 1.045 195 V CA 0.060 62.389 62.300 0.048 0.000 0.899 195 V CB 0.125 31.963 31.823 0.025 0.000 1.006 195 V HN 0.506 nan 8.190 nan 0.000 0.470 196 K N 2.608 123.111 120.400 0.171 0.000 2.312 196 K HA 0.775 5.095 4.320 0.000 0.000 0.236 196 K C 1.105 177.786 176.600 0.134 0.000 1.079 196 K CA -0.176 56.191 56.287 0.134 0.000 0.900 196 K CB 1.487 34.051 32.500 0.107 0.000 1.297 196 K HN 0.739 nan 8.250 nan 0.000 0.498 197 G N 1.298 110.143 108.800 0.076 0.000 2.629 197 G HA2 -0.392 3.568 3.960 0.000 0.000 0.335 197 G HA3 -0.392 3.568 3.960 0.000 0.000 0.335 197 G C 0.742 175.696 174.900 0.090 0.000 1.347 197 G CA 0.995 46.124 45.100 0.049 0.000 0.979 197 G HN 0.718 nan 8.290 nan 0.000 0.534 198 F N 0.783 120.631 119.950 -0.171 0.000 2.115 198 F HA -0.253 4.274 4.527 0.000 0.000 0.300 198 F C 2.832 178.563 175.800 -0.114 0.000 1.092 198 F CA 2.365 60.267 58.000 -0.163 0.000 1.245 198 F CB -0.127 38.743 39.000 -0.216 0.000 0.995 198 F HN 0.570 nan 8.300 nan 0.000 0.481 199 H N -0.240 118.868 119.070 0.062 0.000 2.489 199 H HA -0.160 4.396 4.556 0.000 0.000 0.295 199 H C 2.031 177.329 175.328 -0.049 0.000 1.082 199 H CA 1.172 57.173 56.048 -0.079 0.000 1.295 199 H CB -0.125 29.614 29.762 -0.038 0.000 1.380 199 H HN 0.216 nan 8.280 nan 0.000 0.548 200 K N 0.465 120.935 120.400 0.117 0.000 2.097 200 K HA -0.102 4.218 4.320 0.000 0.000 0.206 200 K C 2.464 179.099 176.600 0.058 0.000 1.049 200 K CA 0.861 57.198 56.287 0.083 0.000 0.933 200 K CB -0.108 32.443 32.500 0.085 0.000 0.717 200 K HN 0.309 nan 8.250 nan 0.000 0.442 201 A N 1.466 124.328 122.820 0.070 0.000 1.902 201 A HA -0.189 4.131 4.320 0.000 0.000 0.217 201 A C 2.114 179.702 177.584 0.007 0.000 1.181 201 A CA 1.491 53.566 52.037 0.063 0.000 0.623 201 A CB -0.418 18.672 19.000 0.150 0.000 0.818 201 A HN 0.293 nan 8.150 nan 0.000 0.443 202 M N -0.373 119.197 119.600 -0.050 0.000 2.117 202 M HA -0.126 4.354 4.480 0.000 0.000 0.262 202 M C 1.913 178.199 176.300 -0.024 0.000 1.065 202 M CA 1.716 56.981 55.300 -0.058 0.000 1.114 202 M CB -0.212 32.328 32.600 -0.099 0.000 1.361 202 M HN 0.214 nan 8.290 nan 0.000 0.408 203 V N 0.739 120.647 119.914 -0.011 0.000 2.332 203 V HA -0.323 3.797 4.120 0.000 0.000 0.248 203 V C 2.190 178.286 176.094 0.004 0.000 1.055 203 V CA 2.078 64.377 62.300 -0.003 0.000 1.038 203 V CB -0.736 31.090 31.823 0.005 0.000 0.651 203 V HN 0.487 nan 8.190 nan 0.000 0.450 204 K N -0.324 120.083 120.400 0.013 0.000 2.001 204 K HA -0.136 4.184 4.320 0.000 0.000 0.208 204 K C 2.268 178.878 176.600 0.016 0.000 1.048 204 K CA 1.955 58.252 56.287 0.018 0.000 0.932 204 K CB -0.540 31.976 32.500 0.026 0.000 0.715 204 K HN 0.477 nan 8.250 nan 0.000 0.437 205 T N 1.252 115.815 114.554 0.015 0.000 2.684 205 T HA -0.143 4.207 4.350 0.000 0.000 0.267 205 T C 1.756 176.464 174.700 0.015 0.000 1.036 205 T CA 1.325 63.435 62.100 0.016 0.000 1.148 205 T CB -0.068 68.808 68.868 0.012 0.000 0.863 205 T HN 0.098 nan 8.240 nan 0.000 0.436 206 M N 1.302 120.904 119.600 0.004 0.000 2.254 206 M HA 0.076 4.556 4.480 0.000 0.000 0.265 206 M C 2.570 178.873 176.300 0.005 0.000 1.066 206 M CA 0.918 56.219 55.300 0.001 0.000 1.123 206 M CB -1.362 31.228 32.600 -0.016 0.000 1.388 206 M HN 0.141 nan 8.290 nan 0.000 0.425 207 S N 1.175 116.878 115.700 0.006 0.000 2.368 207 S HA -0.052 4.418 4.470 0.000 0.000 0.225 207 S C 2.055 176.666 174.600 0.018 0.000 1.030 207 S CA 1.385 59.589 58.200 0.008 0.000 0.999 207 S CB -0.265 62.939 63.200 0.007 0.000 0.844 207 S HN 0.580 nan 8.310 nan 0.000 0.459 208 A N 1.042 123.875 122.820 0.022 0.000 2.066 208 A HA 0.313 4.633 4.320 0.000 0.000 0.218 208 A C 2.136 179.745 177.584 0.042 0.000 1.157 208 A CA 1.238 53.291 52.037 0.027 0.000 0.670 208 A CB -0.659 18.355 19.000 0.024 0.000 0.804 208 A HN 0.484 nan 8.150 nan 0.000 0.453 209 A N -0.366 122.488 122.820 0.056 0.000 2.209 209 A HA 0.168 4.488 4.320 0.000 0.000 0.212 209 A C 1.852 179.522 177.584 0.142 0.000 1.158 209 A CA 0.707 52.811 52.037 0.111 0.000 0.742 209 A CB -0.552 18.535 19.000 0.145 0.000 0.790 209 A HN 0.486 nan 8.150 nan 0.000 0.472 210 L N -0.661 120.606 121.223 0.074 0.000 2.201 210 L HA -0.135 4.205 4.340 0.000 0.000 0.212 210 L C 1.914 178.827 176.870 0.071 0.000 1.105 210 L CA 0.848 55.724 54.840 0.060 0.000 0.775 210 L CB -0.302 41.773 42.059 0.026 0.000 0.913 210 L HN 0.246 nan 8.230 nan 0.000 0.440 211 K N 0.520 120.957 120.400 0.061 0.000 2.515 211 K HA 0.064 4.384 4.320 0.000 0.000 0.196 211 K C 0.601 177.235 176.600 0.057 0.000 1.038 211 K CA 0.714 57.030 56.287 0.048 0.000 0.967 211 K CB -0.090 32.429 32.500 0.031 0.000 0.780 211 K HN 0.349 nan 8.250 nan 0.000 0.483 212 I N 3.160 123.787 120.570 0.096 0.000 2.328 212 I HA 0.146 4.316 4.170 0.000 0.000 0.287 212 I C -2.447 173.765 176.117 0.159 0.000 1.012 212 I CA -2.497 58.842 61.300 0.066 0.000 1.195 212 I CB 1.498 39.469 38.000 -0.047 0.000 1.350 212 I HN -0.309 nan 8.210 nan 0.000 0.464 213 P HA 0.135 nan 4.420 nan 0.000 0.273 213 P C -0.942 176.475 177.300 0.195 0.000 1.319 213 P CA -0.104 63.094 63.100 0.163 0.000 0.885 213 P CB -0.026 31.739 31.700 0.109 0.000 1.015 214 H N 2.658 121.793 119.070 0.109 0.000 2.690 214 H HA 0.350 4.906 4.556 0.000 0.000 0.314 214 H C -0.433 175.017 175.328 0.203 0.000 1.069 214 H CA 0.058 56.180 56.048 0.124 0.000 1.436 214 H CB 0.010 29.806 29.762 0.057 0.000 1.462 214 H HN 0.309 nan 8.280 nan 0.000 0.511 215 F N 2.372 122.423 119.950 0.167 0.000 2.443 215 F HA 0.605 5.132 4.527 0.000 0.000 0.335 215 F C 0.244 176.134 175.800 0.151 0.000 1.104 215 F CA -0.787 57.317 58.000 0.173 0.000 1.013 215 F CB 1.302 40.413 39.000 0.184 0.000 1.136 215 F HN 0.539 nan 8.300 nan 0.000 0.470 216 G N 4.559 112.968 108.800 -0.653 0.000 2.379 216 G HA2 0.450 4.410 3.960 0.000 0.000 0.327 216 G HA3 0.450 4.410 3.960 0.000 0.000 0.327 216 G C -2.517 171.967 174.900 -0.692 0.000 1.145 216 G CA -0.542 44.272 45.100 -0.476 0.000 0.905 216 G HN 0.767 nan 8.290 nan 0.000 0.466 217 Y N 1.556 121.639 120.300 -0.362 0.000 2.354 217 Y HA 0.547 5.097 4.550 0.000 0.000 0.330 217 Y C -0.433 175.504 175.900 0.062 0.000 1.011 217 Y CA -1.210 56.802 58.100 -0.145 0.000 1.099 217 Y CB 1.144 39.635 38.460 0.050 0.000 1.179 217 Y HN 0.673 nan 8.280 nan 0.000 0.442 218 C N 4.375 123.377 119.300 -0.496 0.000 2.595 218 C HA 0.804 5.264 4.460 0.000 0.000 0.338 218 C C -0.770 174.039 174.990 -0.302 0.000 1.219 218 C CA -0.439 58.430 59.018 -0.248 0.000 1.811 218 C CB 1.791 29.425 27.740 -0.176 0.000 2.313 218 C HN 0.911 nan 8.230 nan 0.000 0.499 219 D N -0.703 119.722 120.400 0.042 0.000 2.665 219 D HA 0.386 5.026 4.640 0.000 0.000 0.287 219 D C -1.582 174.799 176.300 0.136 0.000 1.266 219 D CA -0.301 53.750 54.000 0.085 0.000 0.830 219 D CB 1.662 42.565 40.800 0.172 0.000 1.356 219 D HN 0.811 nan 8.370 nan 0.000 0.437 220 E N -0.185 120.075 120.200 0.101 0.000 2.227 220 E HA 0.658 5.008 4.350 0.000 0.000 0.268 220 E C -1.164 175.470 176.600 0.057 0.000 0.907 220 E CA -0.891 55.532 56.400 0.038 0.000 0.786 220 E CB 2.115 31.822 29.700 0.012 0.000 1.191 220 E HN 0.063 nan 8.360 nan 0.000 0.411 221 V N 1.923 121.851 119.914 0.023 0.000 2.540 221 V HA 0.216 4.337 4.120 0.000 0.000 0.302 221 V C -0.637 175.438 176.094 -0.032 0.000 1.035 221 V CA -0.930 61.379 62.300 0.015 0.000 0.873 221 V CB 1.686 33.512 31.823 0.005 0.000 0.992 221 V HN 0.805 nan 8.190 nan 0.000 0.428 222 D N 4.122 124.502 120.400 -0.033 0.000 2.347 222 D HA 0.314 4.954 4.640 0.000 0.000 0.235 222 D C 0.177 176.442 176.300 -0.059 0.000 1.149 222 D CA -0.052 53.921 54.000 -0.045 0.000 0.850 222 D CB 1.444 42.225 40.800 -0.032 0.000 1.061 222 D HN 0.495 nan 8.370 nan 0.000 0.487 223 L N 3.495 124.680 121.223 -0.063 0.000 2.965 223 L HA 0.075 4.415 4.340 0.000 0.000 0.254 223 L C 1.837 178.684 176.870 -0.039 0.000 1.220 223 L CA -0.130 54.677 54.840 -0.055 0.000 1.023 223 L CB 0.243 42.266 42.059 -0.060 0.000 1.355 223 L HN 0.331 nan 8.230 nan 0.000 0.545 224 T N -0.750 113.779 114.554 -0.042 0.000 2.684 224 T HA -0.191 4.159 4.350 0.000 0.000 0.267 224 T C 1.753 176.435 174.700 -0.029 0.000 1.036 224 T CA 1.312 63.394 62.100 -0.030 0.000 1.148 224 T CB 0.054 68.903 68.868 -0.031 0.000 0.863 224 T HN 0.275 nan 8.240 nan 0.000 0.436 225 E N 0.681 120.853 120.200 -0.047 0.000 2.038 225 E HA -0.081 4.269 4.350 0.000 0.000 0.195 225 E C 2.271 178.828 176.600 -0.072 0.000 1.000 225 E CA 0.910 57.274 56.400 -0.060 0.000 0.803 225 E CB -0.526 29.125 29.700 -0.083 0.000 0.750 225 E HN 0.317 nan 8.360 nan 0.000 0.448 226 L N 0.477 121.653 121.223 -0.078 0.000 2.042 226 L HA -0.179 4.161 4.340 0.000 0.000 0.210 226 L C 2.467 179.311 176.870 -0.043 0.000 1.076 226 L CA 1.016 55.780 54.840 -0.127 0.000 0.749 226 L CB -0.318 41.686 42.059 -0.092 0.000 0.893 226 L HN -0.056 nan 8.230 nan 0.000 0.432 227 V N -0.130 119.846 119.914 0.103 0.000 2.252 227 V HA -0.366 3.754 4.120 0.000 0.000 0.249 227 V C 2.619 178.730 176.094 0.028 0.000 1.056 227 V CA 2.226 64.636 62.300 0.184 0.000 1.022 227 V CB -0.664 31.244 31.823 0.140 0.000 0.641 227 V HN 0.523 nan 8.190 nan 0.000 0.445 228 K N 0.206 120.600 120.400 -0.010 0.000 2.026 228 K HA -0.152 4.168 4.320 0.000 0.000 0.208 228 K C 2.051 178.616 176.600 -0.059 0.000 1.048 228 K CA 1.586 57.854 56.287 -0.030 0.000 0.929 228 K CB -0.785 31.698 32.500 -0.027 0.000 0.713 228 K HN 0.246 nan 8.250 nan 0.000 0.439 229 L N 1.675 122.844 121.223 -0.090 0.000 2.013 229 L HA -0.163 4.177 4.340 0.000 0.000 0.212 229 L C 2.423 179.212 176.870 -0.134 0.000 1.073 229 L CA 2.153 56.926 54.840 -0.112 0.000 0.753 229 L CB -1.012 40.948 42.059 -0.165 0.000 0.890 229 L HN 0.444 nan 8.230 nan 0.000 0.432 230 R N -0.533 119.826 120.500 -0.235 0.000 2.092 230 R HA -0.153 4.188 4.340 0.000 0.000 0.231 230 R C 1.940 178.157 176.300 -0.138 0.000 1.119 230 R CA 1.116 57.066 56.100 -0.250 0.000 0.970 230 R CB -0.036 29.936 30.300 -0.546 0.000 0.864 230 R HN 0.372 nan 8.270 nan 0.000 0.440 231 E N 0.836 120.971 120.200 -0.108 0.000 2.204 231 E HA -0.198 4.152 4.350 0.000 0.000 0.195 231 E C 1.624 178.199 176.600 -0.041 0.000 0.990 231 E CA 1.526 57.889 56.400 -0.062 0.000 0.821 231 E CB 0.065 29.742 29.700 -0.038 0.000 0.750 231 E HN 0.678 nan 8.360 nan 0.000 0.477 232 E N -0.037 120.142 120.200 -0.036 0.000 2.340 232 E HA -0.003 4.347 4.350 0.000 0.000 0.194 232 E C 2.200 178.799 176.600 -0.003 0.000 0.996 232 E CA 0.094 56.484 56.400 -0.018 0.000 0.869 232 E CB -0.205 29.487 29.700 -0.015 0.000 0.835 232 E HN 0.213 nan 8.360 nan 0.000 0.493 233 L N 1.083 122.309 121.223 0.006 0.000 2.131 233 L HA -0.048 4.292 4.340 0.000 0.000 0.206 233 L C 2.442 179.340 176.870 0.046 0.000 1.087 233 L CA 0.716 55.581 54.840 0.041 0.000 0.767 233 L CB -0.430 41.690 42.059 0.101 0.000 0.917 233 L HN 0.026 nan 8.230 nan 0.000 0.441 234 K N 0.397 120.812 120.400 0.027 0.000 2.044 234 K HA -0.250 4.070 4.320 0.000 0.000 0.224 234 K C -0.060 176.587 176.600 0.078 0.000 1.056 234 K CA 2.117 58.431 56.287 0.045 0.000 0.962 234 K CB -1.891 30.607 32.500 -0.003 0.000 0.730 234 K HN 0.266 nan 8.250 nan 0.000 0.453 235 P HA -0.186 nan 4.420 nan 0.000 0.218 235 P C 1.440 178.789 177.300 0.082 0.000 1.154 235 P CA 1.337 64.468 63.100 0.051 0.000 0.872 235 P CB -0.090 31.620 31.700 0.016 0.000 0.790 236 I N -1.838 118.764 120.570 0.053 0.000 2.617 236 I HA -0.062 4.108 4.170 0.000 0.000 0.256 236 I C 2.096 178.233 176.117 0.034 0.000 1.167 236 I CA 1.192 62.505 61.300 0.022 0.000 1.469 236 I CB -1.400 36.591 38.000 -0.016 0.000 1.098 236 I HN -0.085 nan 8.210 nan 0.000 0.436 237 A N 0.623 123.501 122.820 0.096 0.000 1.878 237 A HA -0.140 4.180 4.320 0.000 0.000 0.213 237 A C 2.196 179.880 177.584 0.166 0.000 1.192 237 A CA 0.595 52.723 52.037 0.152 0.000 0.619 237 A CB -0.829 18.278 19.000 0.177 0.000 0.837 237 A HN 0.258 nan 8.150 nan 0.000 0.446 238 F N 1.167 121.140 119.950 0.038 0.000 2.046 238 F HA -0.135 4.392 4.527 0.000 0.000 0.297 238 F C 2.487 178.304 175.800 0.028 0.000 1.123 238 F CA 1.498 59.516 58.000 0.030 0.000 1.199 238 F CB -0.402 38.606 39.000 0.014 0.000 0.972 238 F HN 0.220 nan 8.300 nan 0.000 0.474 239 A N -0.372 122.566 122.820 0.197 0.000 2.272 239 A HA -0.153 4.167 4.320 0.000 0.000 0.213 239 A C 2.004 179.595 177.584 0.012 0.000 1.183 239 A CA 1.249 53.340 52.037 0.089 0.000 0.719 239 A CB -0.728 18.321 19.000 0.081 0.000 0.771 239 A HN 0.516 nan 8.150 nan 0.000 0.484 240 R N -2.181 118.322 120.500 0.006 0.000 2.476 240 R HA 0.252 4.592 4.340 0.000 0.000 0.276 240 R C 0.921 177.237 176.300 0.027 0.000 0.941 240 R CA 0.564 56.674 56.100 0.017 0.000 1.088 240 R CB 0.483 30.796 30.300 0.023 0.000 1.216 240 R HN 0.686 nan 8.270 nan 0.000 0.533 241 G N 1.577 110.324 108.800 -0.087 0.000 2.141 241 G HA2 -0.158 3.802 3.960 0.000 0.000 0.195 241 G HA3 -0.158 3.802 3.960 0.000 0.000 0.195 241 G C -0.239 174.572 174.900 -0.148 0.000 1.012 241 G CA -0.440 44.561 45.100 -0.166 0.000 0.696 241 G HN 0.099 nan 8.290 nan 0.000 0.508 242 I N 0.644 121.149 120.570 -0.108 0.000 2.619 242 I HA 0.381 4.551 4.170 0.000 0.000 0.292 242 I C -0.181 175.946 176.117 0.015 0.000 1.100 242 I CA -1.444 59.835 61.300 -0.035 0.000 1.043 242 I CB 2.021 40.055 38.000 0.058 0.000 1.239 242 I HN 0.107 nan 8.210 nan 0.000 0.420 243 K N 5.550 125.964 120.400 0.023 0.000 2.201 243 K HA 0.464 4.784 4.320 0.000 0.000 0.278 243 K C -0.790 175.834 176.600 0.039 0.000 1.027 243 K CA -0.736 55.604 56.287 0.088 0.000 0.909 243 K CB 1.977 34.535 32.500 0.098 0.000 1.062 243 K HN 0.391 nan 8.250 nan 0.000 0.465 244 L N 2.634 123.886 121.223 0.049 0.000 2.283 244 L HA 0.147 4.487 4.340 0.000 0.000 0.281 244 L C 0.268 177.115 176.870 -0.038 0.000 1.033 244 L CA 0.116 54.962 54.840 0.010 0.000 0.848 244 L CB 0.856 42.948 42.059 0.055 0.000 1.226 244 L HN 0.874 nan 8.230 nan 0.000 0.429 245 S N 3.422 119.097 115.700 -0.042 0.000 2.552 245 S HA 0.339 4.809 4.470 0.000 0.000 0.271 245 S C 0.996 175.517 174.600 -0.131 0.000 1.168 245 S CA -0.172 57.993 58.200 -0.057 0.000 1.026 245 S CB 0.094 63.319 63.200 0.041 0.000 1.120 245 S HN 0.448 nan 8.310 nan 0.000 0.514 246 F N -0.018 119.886 119.950 -0.077 0.000 2.512 246 F HA 0.176 4.703 4.527 0.000 0.000 0.296 246 F C 2.491 177.969 175.800 -0.536 0.000 1.110 246 F CA 0.155 57.973 58.000 -0.304 0.000 1.446 246 F CB -0.319 38.337 39.000 -0.574 0.000 1.092 246 F HN 0.261 nan 8.300 nan 0.000 0.554 247 M N 0.345 119.869 119.600 -0.126 0.000 2.106 247 M HA -0.152 4.328 4.480 0.000 0.000 0.259 247 M C -0.597 175.721 176.300 0.030 0.000 1.068 247 M CA 1.916 57.217 55.300 0.001 0.000 1.100 247 M CB -2.306 30.366 32.600 0.119 0.000 1.351 247 M HN -0.049 nan 8.290 nan 0.000 0.404 248 P HA -0.111 nan 4.420 nan 0.000 0.220 248 P C 1.358 178.492 177.300 -0.276 0.000 1.148 248 P CA 1.170 64.141 63.100 -0.214 0.000 0.803 248 P CB -0.235 31.222 31.700 -0.406 0.000 0.782 249 F N -1.792 118.134 119.950 -0.041 0.000 2.074 249 F HA -0.105 4.422 4.527 0.000 0.000 0.293 249 F C 2.169 178.111 175.800 0.237 0.000 1.116 249 F CA 1.154 59.171 58.000 0.029 0.000 1.212 249 F CB -1.559 37.413 39.000 -0.047 0.000 0.998 249 F HN -0.183 nan 8.300 nan 0.000 0.471 250 F N -0.100 120.084 119.950 0.391 0.000 2.154 250 F HA -0.213 4.314 4.527 0.000 0.000 0.301 250 F C 2.219 178.336 175.800 0.528 0.000 1.087 250 F CA 0.750 59.035 58.000 0.475 0.000 1.274 250 F CB -1.544 37.788 39.000 0.553 0.000 1.009 250 F HN -0.043 nan 8.300 nan 0.000 0.485 251 L N -0.095 121.444 121.223 0.527 0.000 2.056 251 L HA -0.146 4.194 4.340 0.000 0.000 0.207 251 L C 2.394 179.450 176.870 0.310 0.000 1.078 251 L CA 1.603 56.679 54.840 0.393 0.000 0.749 251 L CB -1.141 41.064 42.059 0.244 0.000 0.901 251 L HN -0.036 nan 8.230 nan 0.000 0.433 252 K N -0.378 120.148 120.400 0.210 0.000 2.057 252 K HA -0.018 4.302 4.320 0.000 0.000 0.206 252 K C 2.049 178.746 176.600 0.161 0.000 1.050 252 K CA 1.359 57.726 56.287 0.132 0.000 0.935 252 K CB -0.419 32.100 32.500 0.032 0.000 0.715 252 K HN 0.238 nan 8.250 nan 0.000 0.439 253 A N 0.674 123.633 122.820 0.231 0.000 1.858 253 A HA -0.103 4.217 4.320 0.000 0.000 0.216 253 A C 2.381 180.285 177.584 0.532 0.000 1.190 253 A CA 2.260 54.444 52.037 0.245 0.000 0.617 253 A CB -1.288 17.699 19.000 -0.022 0.000 0.827 253 A HN 0.381 nan 8.150 nan 0.000 0.443 254 A N -0.652 122.642 122.820 0.790 0.000 1.903 254 A HA -0.244 4.076 4.320 0.000 0.000 0.219 254 A C 2.534 180.315 177.584 0.327 0.000 1.191 254 A CA 2.730 55.141 52.037 0.624 0.000 0.638 254 A CB -1.215 18.123 19.000 0.562 0.000 0.823 254 A HN 0.657 nan 8.150 nan 0.000 0.451 255 S N -0.688 115.175 115.700 0.272 0.000 2.356 255 S HA -0.099 4.371 4.470 0.000 0.000 0.223 255 S C 1.962 176.736 174.600 0.291 0.000 1.032 255 S CA 1.455 59.821 58.200 0.276 0.000 1.005 255 S CB -0.528 62.870 63.200 0.329 0.000 0.867 255 S HN 0.478 nan 8.310 nan 0.000 0.449 256 L N 0.894 122.240 121.223 0.205 0.000 2.042 256 L HA -0.046 4.294 4.340 0.000 0.000 0.210 256 L C 2.855 179.935 176.870 0.350 0.000 1.076 256 L CA 1.270 56.208 54.840 0.162 0.000 0.749 256 L CB -1.278 40.667 42.059 -0.190 0.000 0.893 256 L HN 0.494 nan 8.230 nan 0.000 0.432 257 G N 0.572 109.640 108.800 0.447 0.000 2.491 257 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 257 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 257 G C 1.574 176.839 174.900 0.608 0.000 1.180 257 G CA 0.893 46.324 45.100 0.551 0.000 0.774 257 G HN 0.287 nan 8.290 nan 0.000 0.562 258 L N 0.074 121.510 121.223 0.355 0.000 2.191 258 L HA 0.027 4.367 4.340 0.000 0.000 0.212 258 L C 2.816 179.757 176.870 0.120 0.000 1.103 258 L CA 0.197 55.036 54.840 -0.002 0.000 0.769 258 L CB -0.360 41.340 42.059 -0.598 0.000 0.908 258 L HN 0.180 nan 8.230 nan 0.000 0.438 259 L N -0.956 120.422 121.223 0.259 0.000 2.017 259 L HA -0.201 4.139 4.340 0.000 0.000 0.208 259 L C 2.763 179.676 176.870 0.072 0.000 1.073 259 L CA 0.924 55.884 54.840 0.200 0.000 0.745 259 L CB -0.508 41.655 42.059 0.173 0.000 0.894 259 L HN 0.268 nan 8.230 nan 0.000 0.432 260 Q N -0.423 119.412 119.800 0.057 0.000 2.170 260 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 260 Q C 0.111 175.731 176.000 -0.633 0.000 0.976 260 Q CA 1.309 56.951 55.803 -0.269 0.000 0.858 260 Q CB 0.055 28.629 28.738 -0.274 0.000 0.907 260 Q HN 0.389 nan 8.270 nan 0.000 0.433 261 F N -0.751 119.249 119.950 0.083 0.000 2.584 261 F HA 0.296 4.823 4.527 0.000 0.000 0.328 261 F C -1.752 174.019 175.800 -0.048 0.000 1.407 261 F CA -1.970 56.041 58.000 0.018 0.000 1.145 261 F CB 1.561 40.572 39.000 0.018 0.000 1.440 261 F HN -0.053 nan 8.300 nan 0.000 0.580 262 P HA -0.127 nan 4.420 nan 0.000 0.220 262 P C 2.060 179.442 177.300 0.137 0.000 1.148 262 P CA 1.117 64.297 63.100 0.133 0.000 0.803 262 P CB 0.461 32.279 31.700 0.195 0.000 0.782 263 I N -1.032 119.630 120.570 0.153 0.000 2.700 263 I HA -0.173 3.997 4.170 0.000 0.000 0.261 263 I C 1.562 177.599 176.117 -0.133 0.000 1.219 263 I CA 0.974 62.263 61.300 -0.018 0.000 1.463 263 I CB -0.099 37.936 38.000 0.059 0.000 1.092 263 I HN -0.110 nan 8.210 nan 0.000 0.452 264 L N 0.199 121.330 121.223 -0.154 0.000 2.465 264 L HA -0.093 4.247 4.340 0.000 0.000 0.224 264 L C 0.904 177.699 176.870 -0.125 0.000 1.145 264 L CA 0.649 55.353 54.840 -0.227 0.000 0.834 264 L CB -0.436 41.305 42.059 -0.529 0.000 0.944 264 L HN 0.238 nan 8.230 nan 0.000 0.451 265 N N 0.449 119.064 118.700 -0.142 0.000 2.635 265 N HA 0.390 5.130 4.740 0.000 0.000 0.307 265 N C -0.646 174.834 175.510 -0.051 0.000 1.433 265 N CA -0.067 52.932 53.050 -0.085 0.000 0.973 265 N CB 0.497 38.884 38.487 -0.166 0.000 1.304 265 N HN 0.141 nan 8.380 nan 0.000 0.507 266 A N -0.746 122.012 122.820 -0.104 0.000 2.527 266 A HA 0.825 5.145 4.320 0.000 0.000 0.293 266 A C -0.585 176.921 177.584 -0.130 0.000 1.117 266 A CA -0.590 51.340 52.037 -0.177 0.000 0.723 266 A CB 1.361 20.096 19.000 -0.441 0.000 1.313 266 A HN 0.208 nan 8.150 nan 0.000 0.411 267 S N -1.144 114.483 115.700 -0.121 0.000 2.704 267 S HA 0.783 5.253 4.470 0.000 0.000 0.305 267 S C -0.191 174.348 174.600 -0.102 0.000 1.107 267 S CA -0.116 58.034 58.200 -0.085 0.000 0.993 267 S CB 1.640 64.814 63.200 -0.043 0.000 1.110 267 S HN 1.669 nan 8.310 nan 0.000 0.534 268 V N -0.630 119.241 119.914 -0.071 0.000 3.046 268 V HA 0.761 4.881 4.120 0.000 0.000 0.316 268 V C -0.655 175.420 176.094 -0.031 0.000 1.104 268 V CA -1.110 61.156 62.300 -0.057 0.000 1.006 268 V CB 1.569 33.359 31.823 -0.054 0.000 1.058 268 V HN 0.873 nan 8.190 nan 0.000 0.440 269 D N 0.339 120.727 120.400 -0.020 0.000 2.469 269 D HA 0.235 4.875 4.640 0.000 0.000 0.278 269 D C 0.999 177.295 176.300 -0.006 0.000 1.231 269 D CA -0.244 53.751 54.000 -0.009 0.000 1.075 269 D CB 0.247 41.045 40.800 -0.003 0.000 1.121 269 D HN 0.491 nan 8.370 nan 0.000 0.571 270 E N -0.650 119.549 120.200 -0.001 0.000 2.118 270 E HA -0.168 4.182 4.350 0.000 0.000 0.195 270 E C 0.682 177.283 176.600 0.002 0.000 0.992 270 E CA 1.292 57.694 56.400 0.002 0.000 0.804 270 E CB -0.389 29.313 29.700 0.004 0.000 0.741 270 E HN 0.547 nan 8.360 nan 0.000 0.458 271 N N -1.703 116.998 118.700 0.001 0.000 2.204 271 N HA 0.069 4.809 4.740 0.000 0.000 0.219 271 N C -0.539 174.971 175.510 -0.000 0.000 1.151 271 N CA 0.237 53.288 53.050 0.002 0.000 0.867 271 N CB 0.463 38.952 38.487 0.003 0.000 1.043 271 N HN 0.039 nan 8.380 nan 0.000 0.516 272 C N 1.710 121.008 119.300 -0.004 0.000 4.300 272 C HA -0.145 4.315 4.460 0.000 0.000 0.304 272 C C 1.568 176.556 174.990 -0.003 0.000 1.367 272 C CA 0.261 59.275 59.018 -0.008 0.000 2.032 272 C CB -1.468 26.267 27.740 -0.008 0.000 1.285 272 C HN 0.472 nan 8.230 nan 0.000 0.737 273 Q N 0.353 120.152 119.800 -0.000 0.000 2.297 273 Q HA 0.127 4.467 4.340 0.000 0.000 0.203 273 Q C 0.650 176.654 176.000 0.008 0.000 0.931 273 Q CA 1.502 57.308 55.803 0.004 0.000 0.885 273 Q CB 0.053 28.794 28.738 0.006 0.000 0.991 273 Q HN 1.010 nan 8.270 nan 0.000 0.498 274 N N -0.169 118.533 118.700 0.004 0.000 2.277 274 N HA 0.485 5.225 4.740 0.000 0.000 0.286 274 N C -0.827 174.678 175.510 -0.008 0.000 1.140 274 N CA -0.558 52.498 53.050 0.010 0.000 0.799 274 N CB 1.779 40.278 38.487 0.021 0.000 1.596 274 N HN -0.169 nan 8.380 nan 0.000 0.473 275 I N 0.153 120.718 120.570 -0.008 0.000 2.664 275 I HA 0.495 4.665 4.170 0.000 0.000 0.308 275 I C -0.304 175.795 176.117 -0.030 0.000 0.984 275 I CA -0.575 60.676 61.300 -0.082 0.000 1.213 275 I CB 1.647 39.546 38.000 -0.168 0.000 1.379 275 I HN 0.490 nan 8.210 nan 0.000 0.501 276 T N 3.372 117.865 114.554 -0.101 0.000 2.937 276 T HA 0.417 4.768 4.350 0.000 0.000 0.297 276 T C -0.982 173.690 174.700 -0.046 0.000 0.991 276 T CA -0.441 61.665 62.100 0.011 0.000 0.990 276 T CB 0.616 69.489 68.868 0.009 0.000 0.991 276 T HN 0.170 nan 8.240 nan 0.000 0.440 277 Y N 2.861 123.167 120.300 0.011 0.000 2.341 277 Y HA 0.415 4.965 4.550 0.000 0.000 0.340 277 Y C 0.926 176.841 175.900 0.026 0.000 0.997 277 Y CA -0.929 57.180 58.100 0.015 0.000 1.149 277 Y CB 0.898 39.364 38.460 0.010 0.000 1.171 277 Y HN 0.235 nan 8.280 nan 0.000 0.494 278 K N 2.338 122.825 120.400 0.144 0.000 2.185 278 K HA 0.555 4.875 4.320 0.000 0.000 0.269 278 K C 0.440 177.129 176.600 0.148 0.000 0.987 278 K CA -0.307 56.050 56.287 0.118 0.000 0.865 278 K CB 2.072 34.624 32.500 0.087 0.000 1.090 278 K HN 0.777 nan 8.250 nan 0.000 0.450 279 A N 2.727 125.615 122.820 0.113 0.000 1.897 279 A HA -0.040 4.280 4.320 0.000 0.000 0.215 279 A C 0.883 178.514 177.584 0.078 0.000 1.181 279 A CA 0.950 53.039 52.037 0.086 0.000 0.620 279 A CB -0.022 19.000 19.000 0.037 0.000 0.821 279 A HN 0.615 nan 8.150 nan 0.000 0.443 280 S N 0.762 116.511 115.700 0.081 0.000 2.510 280 S HA 0.187 4.657 4.470 0.000 0.000 0.279 280 S C -0.391 174.331 174.600 0.203 0.000 1.284 280 S CA -0.180 58.064 58.200 0.073 0.000 1.059 280 S CB -0.224 63.013 63.200 0.062 0.000 0.901 280 S HN 0.549 nan 8.310 nan 0.000 0.491 281 H N 3.395 122.487 119.070 0.036 0.000 3.014 281 H HA 0.148 4.704 4.556 0.000 0.000 0.266 281 H C -0.237 175.131 175.328 0.068 0.000 1.455 281 H CA -0.410 55.663 56.048 0.042 0.000 1.402 281 H CB -0.255 29.523 29.762 0.025 0.000 1.626 281 H HN 0.587 nan 8.280 nan 0.000 0.520 282 N N 4.610 123.426 118.700 0.193 0.000 2.645 282 N HA 0.185 4.925 4.740 0.000 0.000 0.233 282 N C -0.492 175.126 175.510 0.179 0.000 1.058 282 N CA -0.320 52.822 53.050 0.152 0.000 0.942 282 N CB 1.130 39.684 38.487 0.112 0.000 1.210 282 N HN 0.432 nan 8.380 nan 0.000 0.512 283 I N 1.703 122.395 120.570 0.203 0.000 2.322 283 I HA 0.205 4.375 4.170 0.000 0.000 0.292 283 I C 1.294 177.531 176.117 0.201 0.000 1.060 283 I CA -0.581 60.879 61.300 0.268 0.000 1.309 283 I CB 0.513 38.704 38.000 0.319 0.000 1.415 283 I HN 0.428 nan 8.210 nan 0.000 0.492 284 G N 7.469 116.371 108.800 0.171 0.000 2.569 284 G HA2 0.456 4.416 3.960 0.000 0.000 0.249 284 G HA3 0.456 4.416 3.960 0.000 0.000 0.249 284 G C -0.255 174.714 174.900 0.115 0.000 1.216 284 G CA -0.397 44.772 45.100 0.115 0.000 0.845 284 G HN 0.461 nan 8.290 nan 0.000 0.568 285 I N 1.138 121.764 120.570 0.094 0.000 2.439 285 I HA 0.343 4.513 4.170 0.000 0.000 0.283 285 I C 0.577 176.734 176.117 0.068 0.000 1.023 285 I CA -1.159 60.197 61.300 0.093 0.000 1.100 285 I CB 0.864 38.921 38.000 0.095 0.000 1.238 285 I HN 0.564 nan 8.210 nan 0.000 0.445 286 A N 8.408 131.259 122.820 0.052 0.000 2.450 286 A HA 0.690 5.010 4.320 0.000 0.000 0.255 286 A C 0.052 177.660 177.584 0.039 0.000 1.096 286 A CA 0.110 52.168 52.037 0.035 0.000 0.778 286 A CB 0.361 19.369 19.000 0.013 0.000 1.031 286 A HN 0.770 nan 8.150 nan 0.000 0.494 287 M N 1.582 121.205 119.600 0.039 0.000 2.667 287 M HA 0.445 4.925 4.480 0.000 0.000 0.286 287 M C -1.501 174.815 176.300 0.027 0.000 1.270 287 M CA -0.777 54.546 55.300 0.039 0.000 0.826 287 M CB 2.385 35.017 32.600 0.053 0.000 1.743 287 M HN 0.520 nan 8.290 nan 0.000 0.460 288 D N 1.493 121.908 120.400 0.025 0.000 2.629 288 D HA 0.406 5.046 4.640 0.000 0.000 0.250 288 D C -0.360 175.963 176.300 0.039 0.000 1.126 288 D CA -0.095 53.914 54.000 0.014 0.000 0.852 288 D CB 2.118 42.916 40.800 -0.003 0.000 1.335 288 D HN 0.712 nan 8.370 nan 0.000 0.518 289 T N -1.091 113.499 114.554 0.059 0.000 2.867 289 T HA 0.211 4.561 4.350 0.000 0.000 0.286 289 T C 0.734 175.478 174.700 0.074 0.000 1.022 289 T CA -0.498 61.656 62.100 0.089 0.000 0.933 289 T CB 0.973 69.938 68.868 0.163 0.000 1.280 289 T HN 0.147 nan 8.240 nan 0.000 0.566 290 E N 0.392 120.646 120.200 0.090 0.000 2.370 290 E HA 0.162 4.513 4.350 0.000 0.000 0.194 290 E C -0.037 176.638 176.600 0.125 0.000 1.057 290 E CA -0.026 56.428 56.400 0.089 0.000 1.011 290 E CB 0.187 29.930 29.700 0.072 0.000 1.132 290 E HN 0.667 nan 8.360 nan 0.000 0.450 291 Q N -0.678 119.196 119.800 0.123 0.000 1.921 291 Q HA 0.332 4.672 4.340 0.000 0.000 0.192 291 Q C 0.585 176.484 176.000 -0.169 0.000 0.755 291 Q CA 0.329 56.160 55.803 0.046 0.000 0.904 291 Q CB 1.801 30.612 28.738 0.122 0.000 1.222 291 Q HN 0.264 nan 8.270 nan 0.000 0.417 292 G N 0.907 109.632 108.800 -0.125 0.000 2.341 292 G HA2 -0.105 3.855 3.960 0.000 0.000 0.196 292 G HA3 -0.105 3.855 3.960 0.000 0.000 0.196 292 G C -1.659 173.075 174.900 -0.276 0.000 1.231 292 G CA -0.672 44.294 45.100 -0.224 0.000 1.155 292 G HN 0.256 nan 8.290 nan 0.000 0.529 293 L N 1.018 122.064 121.223 -0.295 0.000 2.562 293 L HA 0.702 5.042 4.340 0.000 0.000 0.271 293 L C 0.150 176.959 176.870 -0.103 0.000 1.167 293 L CA 0.271 55.014 54.840 -0.162 0.000 0.917 293 L CB 0.045 42.031 42.059 -0.122 0.000 1.187 293 L HN 0.728 nan 8.230 nan 0.000 0.482 294 I N 4.849 125.436 120.570 0.027 0.000 2.582 294 I HA 0.468 4.638 4.170 0.000 0.000 0.292 294 I C -1.068 175.100 176.117 0.085 0.000 1.066 294 I CA -0.585 60.793 61.300 0.130 0.000 1.053 294 I CB 1.991 40.129 38.000 0.230 0.000 1.241 294 I HN 0.299 nan 8.210 nan 0.000 0.421 295 V N 8.394 128.360 119.914 0.087 0.000 2.313 295 V HA 0.374 4.494 4.120 0.000 0.000 0.262 295 V C -2.307 173.828 176.094 0.069 0.000 1.011 295 V CA -1.174 61.166 62.300 0.067 0.000 0.858 295 V CB 0.446 32.300 31.823 0.051 0.000 1.104 295 V HN 0.570 nan 8.190 nan 0.000 0.456 296 P HA 0.317 nan 4.420 nan 0.000 0.278 296 P C -0.917 176.423 177.300 0.066 0.000 1.238 296 P CA -0.125 63.011 63.100 0.060 0.000 0.794 296 P CB 1.380 33.111 31.700 0.052 0.000 0.955 297 N N -0.005 118.734 118.700 0.065 0.000 2.292 297 N HA 0.399 5.139 4.740 0.000 0.000 0.303 297 N C -1.003 174.549 175.510 0.070 0.000 1.140 297 N CA -1.078 52.020 53.050 0.081 0.000 0.788 297 N CB 1.094 39.636 38.487 0.091 0.000 1.361 297 N HN -0.030 nan 8.380 nan 0.000 0.489 298 V N 1.563 121.526 119.914 0.082 0.000 2.427 298 V HA 0.148 4.268 4.120 0.000 0.000 0.268 298 V C 0.390 176.529 176.094 0.074 0.000 1.046 298 V CA -0.525 61.814 62.300 0.065 0.000 0.970 298 V CB 0.099 31.963 31.823 0.068 0.000 1.001 298 V HN 0.596 nan 8.190 nan 0.000 0.476 299 K N 4.086 124.517 120.400 0.052 0.000 2.326 299 K HA 0.170 4.490 4.320 0.000 0.000 0.275 299 K C 0.655 177.284 176.600 0.048 0.000 1.018 299 K CA -0.158 56.161 56.287 0.052 0.000 0.962 299 K CB 0.168 32.688 32.500 0.034 0.000 0.953 299 K HN 0.705 nan 8.250 nan 0.000 0.475 300 N N 0.855 119.587 118.700 0.054 0.000 2.714 300 N HA -0.171 4.569 4.740 0.000 0.000 0.252 300 N C 0.843 176.365 175.510 0.020 0.000 1.014 300 N CA 0.471 53.534 53.050 0.022 0.000 0.735 300 N CB -1.356 37.132 38.487 0.001 0.000 0.924 300 N HN 0.314 nan 8.380 nan 0.000 0.540 301 V N 0.499 120.453 119.914 0.068 0.000 2.469 301 V HA -0.310 3.810 4.120 0.000 0.000 0.251 301 V C 2.619 178.735 176.094 0.038 0.000 1.064 301 V CA 2.363 64.708 62.300 0.075 0.000 1.066 301 V CB -0.213 31.697 31.823 0.146 0.000 0.667 301 V HN 0.596 nan 8.190 nan 0.000 0.461 302 Q N 1.600 121.381 119.800 -0.032 0.000 2.226 302 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 302 Q C 1.750 177.710 176.000 -0.067 0.000 0.975 302 Q CA 2.322 58.063 55.803 -0.104 0.000 0.866 302 Q CB -0.706 27.808 28.738 -0.373 0.000 0.915 302 Q HN 0.825 nan 8.270 nan 0.000 0.440 303 I N -2.594 117.945 120.570 -0.052 0.000 3.891 303 I HA 0.392 4.562 4.170 0.000 0.000 0.331 303 I C 0.180 176.289 176.117 -0.014 0.000 1.406 303 I CA -0.657 60.624 61.300 -0.031 0.000 1.139 303 I CB 0.328 38.310 38.000 -0.030 0.000 1.056 303 I HN -0.154 nan 8.210 nan 0.000 0.399 304 R N 1.125 121.620 120.500 -0.008 0.000 2.803 304 R HA 0.584 4.924 4.340 0.000 0.000 0.276 304 R C -0.120 176.179 176.300 -0.002 0.000 0.978 304 R CA -0.584 55.513 56.100 -0.004 0.000 0.939 304 R CB 2.201 32.495 30.300 -0.010 0.000 1.179 304 R HN 0.400 nan 8.270 nan 0.000 0.472 305 S N 0.365 116.069 115.700 0.008 0.000 2.652 305 S HA 0.205 4.675 4.470 0.000 0.000 0.270 305 S C 1.380 175.967 174.600 -0.023 0.000 1.243 305 S CA -0.671 57.538 58.200 0.015 0.000 0.999 305 S CB 0.764 64.005 63.200 0.068 0.000 0.973 305 S HN 0.577 nan 8.310 nan 0.000 0.544 306 I N 0.179 120.717 120.570 -0.054 0.000 2.315 306 I HA -0.134 4.036 4.170 0.000 0.000 0.251 306 I C 1.886 177.919 176.117 -0.140 0.000 1.125 306 I CA 1.521 62.711 61.300 -0.184 0.000 1.392 306 I CB -0.370 37.432 38.000 -0.329 0.000 1.065 306 I HN 0.792 nan 8.210 nan 0.000 0.424 307 F N 0.922 120.782 119.950 -0.149 0.000 2.317 307 F HA -0.021 4.506 4.527 0.000 0.000 0.293 307 F C 2.297 178.047 175.800 -0.084 0.000 1.085 307 F CA 1.050 58.981 58.000 -0.115 0.000 1.390 307 F CB -0.178 38.775 39.000 -0.079 0.000 1.077 307 F HN -0.018 nan 8.300 nan 0.000 0.517 308 E N 0.759 120.844 120.200 -0.191 0.000 2.110 308 E HA -0.187 4.164 4.350 0.000 0.000 0.193 308 E C 2.298 178.746 176.600 -0.254 0.000 0.988 308 E CA 1.673 57.919 56.400 -0.257 0.000 0.804 308 E CB -0.199 29.463 29.700 -0.063 0.000 0.745 308 E HN 0.487 nan 8.360 nan 0.000 0.458 309 I N 1.149 121.611 120.570 -0.181 0.000 2.142 309 I HA -0.300 3.870 4.170 0.000 0.000 0.240 309 I C 2.600 178.612 176.117 -0.175 0.000 1.078 309 I CA 1.033 62.253 61.300 -0.133 0.000 1.343 309 I CB -0.419 37.523 38.000 -0.095 0.000 1.046 309 I HN 0.100 nan 8.210 nan 0.000 0.405 310 A N 0.391 123.062 122.820 -0.249 0.000 1.892 310 A HA -0.257 4.064 4.320 0.000 0.000 0.218 310 A C 2.389 179.817 177.584 -0.261 0.000 1.188 310 A CA 2.700 54.593 52.037 -0.241 0.000 0.631 310 A CB -1.258 17.593 19.000 -0.247 0.000 0.822 310 A HN 0.397 nan 8.150 nan 0.000 0.447 311 T N -0.600 113.700 114.554 -0.423 0.000 2.665 311 T HA -0.182 4.168 4.350 0.000 0.000 0.268 311 T C 1.954 176.535 174.700 -0.199 0.000 1.035 311 T CA 1.895 63.780 62.100 -0.359 0.000 1.151 311 T CB -0.275 68.301 68.868 -0.487 0.000 0.862 311 T HN 0.585 nan 8.240 nan 0.000 0.438 312 E N 0.901 121.000 120.200 -0.169 0.000 2.077 312 E HA -0.031 4.319 4.350 0.000 0.000 0.193 312 E C 2.117 178.679 176.600 -0.064 0.000 0.989 312 E CA 1.010 57.354 56.400 -0.094 0.000 0.800 312 E CB -0.607 29.050 29.700 -0.072 0.000 0.746 312 E HN 0.441 nan 8.360 nan 0.000 0.452 313 L N 0.451 121.633 121.223 -0.068 0.000 1.989 313 L HA -0.232 4.108 4.340 0.000 0.000 0.211 313 L C 2.080 178.931 176.870 -0.031 0.000 1.071 313 L CA 1.533 56.353 54.840 -0.033 0.000 0.749 313 L CB -0.631 41.409 42.059 -0.032 0.000 0.890 313 L HN 0.197 nan 8.230 nan 0.000 0.431 314 N N -0.076 118.590 118.700 -0.057 0.000 2.069 314 N HA -0.220 4.520 4.740 0.000 0.000 0.191 314 N C 1.821 177.309 175.510 -0.037 0.000 1.031 314 N CA 1.196 54.219 53.050 -0.045 0.000 0.852 314 N CB -0.368 38.078 38.487 -0.068 0.000 1.018 314 N HN 0.218 nan 8.380 nan 0.000 0.423 315 R N 0.685 121.156 120.500 -0.050 0.000 2.083 315 R HA -0.022 4.318 4.340 0.000 0.000 0.237 315 R C 2.057 178.346 176.300 -0.018 0.000 1.137 315 R CA 1.046 57.124 56.100 -0.037 0.000 0.951 315 R CB -0.348 29.926 30.300 -0.044 0.000 0.851 315 R HN 0.210 nan 8.270 nan 0.000 0.434 316 L N 0.696 121.912 121.223 -0.012 0.000 2.141 316 L HA -0.183 4.157 4.340 0.000 0.000 0.209 316 L C 2.903 179.781 176.870 0.013 0.000 1.094 316 L CA 1.121 55.964 54.840 0.005 0.000 0.763 316 L CB -0.514 41.553 42.059 0.013 0.000 0.908 316 L HN 0.421 nan 8.230 nan 0.000 0.437 317 Q N 0.949 120.756 119.800 0.011 0.000 2.046 317 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 317 Q C 2.106 178.116 176.000 0.016 0.000 0.975 317 Q CA 1.691 57.506 55.803 0.019 0.000 0.836 317 Q CB 0.100 28.849 28.738 0.019 0.000 0.896 317 Q HN 0.389 nan 8.270 nan 0.000 0.428 318 K N -0.016 120.388 120.400 0.006 0.000 2.009 318 K HA -0.159 4.161 4.320 0.000 0.000 0.210 318 K C 2.232 178.836 176.600 0.007 0.000 1.049 318 K CA 1.326 57.616 56.287 0.005 0.000 0.929 318 K CB -0.183 32.314 32.500 -0.004 0.000 0.714 318 K HN 0.084 nan 8.250 nan 0.000 0.440 319 L N 0.370 121.595 121.223 0.004 0.000 1.990 319 L HA -0.158 4.182 4.340 0.000 0.000 0.213 319 L C 2.363 179.241 176.870 0.014 0.000 1.072 319 L CA 2.257 57.100 54.840 0.005 0.000 0.755 319 L CB -1.486 40.574 42.059 0.002 0.000 0.889 319 L HN 0.377 nan 8.230 nan 0.000 0.432 320 G N -1.635 107.179 108.800 0.024 0.000 2.446 320 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 320 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 320 G C 1.641 176.565 174.900 0.040 0.000 1.168 320 G CA 1.163 46.286 45.100 0.039 0.000 0.771 320 G HN 0.521 nan 8.290 nan 0.000 0.551 321 S N 0.200 115.920 115.700 0.033 0.000 2.603 321 S HA 0.439 4.909 4.470 0.000 0.000 0.229 321 S C 1.716 176.332 174.600 0.027 0.000 0.972 321 S CA 1.033 59.252 58.200 0.032 0.000 0.935 321 S CB 0.026 63.244 63.200 0.029 0.000 0.769 321 S HN 0.624 nan 8.310 nan 0.000 0.536 322 A N -0.023 122.810 122.820 0.021 0.000 2.538 322 A HA 0.672 4.992 4.320 0.000 0.000 0.269 322 A C 1.404 178.995 177.584 0.011 0.000 1.231 322 A CA 0.104 52.150 52.037 0.014 0.000 0.948 322 A CB -0.716 18.288 19.000 0.007 0.000 1.110 322 A HN 1.365 nan 8.150 nan 0.000 0.529 323 G N -0.075 108.736 108.800 0.020 0.000 2.321 323 G HA2 -0.261 3.699 3.960 0.000 0.000 0.287 323 G HA3 -0.261 3.699 3.960 0.000 0.000 0.287 323 G C 0.361 175.250 174.900 -0.018 0.000 1.018 323 G CA 0.738 45.844 45.100 0.010 0.000 0.855 323 G HN 0.433 nan 8.290 nan 0.000 0.507 324 Q N -1.017 118.776 119.800 -0.012 0.000 2.155 324 Q HA 0.328 4.668 4.340 0.000 0.000 0.220 324 Q C 1.292 177.279 176.000 -0.021 0.000 0.819 324 Q CA -0.044 55.746 55.803 -0.022 0.000 1.032 324 Q CB 0.452 29.182 28.738 -0.015 0.000 1.151 324 Q HN 0.654 nan 8.270 nan 0.000 0.487 325 L N 1.637 122.850 121.223 -0.017 0.000 2.461 325 L HA 0.149 4.489 4.340 0.000 0.000 0.272 325 L C 0.946 177.800 176.870 -0.026 0.000 1.197 325 L CA -0.052 54.781 54.840 -0.011 0.000 0.836 325 L CB 0.450 42.514 42.059 0.008 0.000 1.105 325 L HN 0.047 nan 8.230 nan 0.000 0.477 326 S N 0.175 115.864 115.700 -0.018 0.000 2.713 326 S HA 0.250 4.720 4.470 0.000 0.000 0.283 326 S C 0.916 175.505 174.600 -0.018 0.000 1.161 326 S CA -0.550 57.636 58.200 -0.023 0.000 0.999 326 S CB 1.572 64.762 63.200 -0.016 0.000 1.039 326 S HN 0.607 nan 8.310 nan 0.000 0.548 327 T N 1.497 116.039 114.554 -0.020 0.000 2.720 327 T HA -0.131 4.219 4.350 0.000 0.000 0.268 327 T C 1.719 176.420 174.700 0.001 0.000 1.037 327 T CA 2.192 64.284 62.100 -0.012 0.000 1.144 327 T CB -0.836 68.022 68.868 -0.015 0.000 0.864 327 T HN 0.729 nan 8.240 nan 0.000 0.444 328 N N 0.632 119.332 118.700 0.001 0.000 2.188 328 N HA -0.089 4.651 4.740 0.000 0.000 0.184 328 N C 1.543 177.061 175.510 0.014 0.000 1.018 328 N CA 0.985 54.040 53.050 0.008 0.000 0.858 328 N CB -0.088 38.402 38.487 0.005 0.000 0.989 328 N HN 0.257 nan 8.380 nan 0.000 0.426 329 D N -0.356 120.051 120.400 0.012 0.000 2.182 329 D HA -0.115 4.525 4.640 0.000 0.000 0.201 329 D C 1.374 177.692 176.300 0.030 0.000 0.986 329 D CA 0.744 54.755 54.000 0.019 0.000 0.847 329 D CB 0.044 40.853 40.800 0.015 0.000 0.942 329 D HN 0.225 nan 8.370 nan 0.000 0.467 330 L N 0.354 121.594 121.223 0.028 0.000 2.298 330 L HA 0.209 4.549 4.340 0.000 0.000 0.209 330 L C 1.243 178.138 176.870 0.041 0.000 1.084 330 L CA 0.196 55.060 54.840 0.040 0.000 0.816 330 L CB -0.302 41.781 42.059 0.039 0.000 0.967 330 L HN 0.023 nan 8.230 nan 0.000 0.460 331 I N -0.724 119.865 120.570 0.033 0.000 2.945 331 I HA 0.273 4.444 4.170 0.000 0.000 0.292 331 I C 1.402 177.543 176.117 0.039 0.000 1.093 331 I CA 0.807 62.127 61.300 0.033 0.000 1.336 331 I CB 0.902 38.917 38.000 0.024 0.000 1.435 331 I HN 0.480 nan 8.210 nan 0.000 0.593 332 G N 3.788 112.612 108.800 0.040 0.000 2.162 332 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 332 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 332 G C 0.511 175.446 174.900 0.059 0.000 0.976 332 G CA 0.132 45.259 45.100 0.045 0.000 0.655 332 G HN 1.095 nan 8.290 nan 0.000 0.533 333 G N -0.717 108.121 108.800 0.062 0.000 2.554 333 G HA2 0.529 4.489 3.960 0.000 0.000 0.238 333 G HA3 0.529 4.489 3.960 0.000 0.000 0.238 333 G C 1.038 175.991 174.900 0.087 0.000 1.259 333 G CA 1.109 46.258 45.100 0.081 0.000 0.843 333 G HN 1.321 nan 8.290 nan 0.000 0.582 334 T N -2.194 112.436 114.554 0.127 0.000 2.986 334 T HA 0.417 4.767 4.350 0.000 0.000 0.264 334 T C -0.064 174.760 174.700 0.206 0.000 0.964 334 T CA -0.073 62.106 62.100 0.132 0.000 0.895 334 T CB 0.127 69.070 68.868 0.126 0.000 1.163 334 T HN 0.821 nan 8.240 nan 0.000 0.517 335 F N 0.788 120.741 119.950 0.006 0.000 2.714 335 F HA 0.478 5.005 4.527 0.000 0.000 0.313 335 F C -2.083 173.747 175.800 0.050 0.000 1.104 335 F CA -0.387 57.613 58.000 -0.001 0.000 1.005 335 F CB 1.087 40.065 39.000 -0.035 0.000 1.268 335 F HN -0.017 nan 8.300 nan 0.000 0.449 336 T N 5.785 120.025 114.554 -0.524 0.000 2.900 336 T HA 0.722 5.072 4.350 0.000 0.000 0.295 336 T C -1.234 173.327 174.700 -0.231 0.000 1.044 336 T CA -0.668 61.309 62.100 -0.205 0.000 0.995 336 T CB 1.957 70.747 68.868 -0.129 0.000 1.072 336 T HN 0.564 nan 8.240 nan 0.000 0.473 337 L N 1.671 122.900 121.223 0.010 0.000 2.354 337 L HA 0.769 5.109 4.340 0.000 0.000 0.269 337 L C -0.228 176.660 176.870 0.030 0.000 1.005 337 L CA -0.881 53.986 54.840 0.045 0.000 0.819 337 L CB 2.182 44.373 42.059 0.219 0.000 1.311 337 L HN 0.633 nan 8.230 nan 0.000 0.423 338 S N 1.569 117.261 115.700 -0.012 0.000 2.774 338 S HA 0.273 4.743 4.470 0.000 0.000 0.297 338 S C -0.610 173.996 174.600 0.010 0.000 1.143 338 S CA -0.713 57.487 58.200 0.001 0.000 1.090 338 S CB 0.674 63.854 63.200 -0.034 0.000 1.019 338 S HN 0.588 nan 8.310 nan 0.000 0.482 339 N N 5.421 124.162 118.700 0.067 0.000 2.895 339 N HA 0.125 4.865 4.740 0.000 0.000 0.277 339 N C 1.517 177.052 175.510 0.042 0.000 1.185 339 N CA -0.490 52.611 53.050 0.086 0.000 1.106 339 N CB -0.312 38.273 38.487 0.163 0.000 1.422 339 N HN 0.849 nan 8.380 nan 0.000 0.521 340 I N -1.265 119.304 120.570 -0.001 0.000 2.567 340 I HA 0.017 4.187 4.170 0.000 0.000 0.257 340 I C 1.466 177.578 176.117 -0.009 0.000 1.184 340 I CA 1.096 62.388 61.300 -0.013 0.000 1.451 340 I CB -0.334 37.642 38.000 -0.040 0.000 1.089 340 I HN 0.256 nan 8.210 nan 0.000 0.441 341 G N 1.273 110.070 108.800 -0.006 0.000 2.744 341 G HA2 -0.163 3.797 3.960 0.000 0.000 0.211 341 G HA3 -0.163 3.797 3.960 0.000 0.000 0.211 341 G C 1.687 176.597 174.900 0.015 0.000 1.143 341 G CA 0.672 45.764 45.100 -0.013 0.000 0.788 341 G HN 0.595 nan 8.290 nan 0.000 0.534 342 S N -0.086 115.639 115.700 0.041 0.000 2.469 342 S HA 0.031 4.501 4.470 0.000 0.000 0.238 342 S C 1.971 176.590 174.600 0.032 0.000 0.998 342 S CA 0.881 59.112 58.200 0.052 0.000 0.957 342 S CB -0.207 63.034 63.200 0.068 0.000 0.764 342 S HN 0.370 nan 8.310 nan 0.000 0.514 343 I N -0.394 120.185 120.570 0.016 0.000 3.812 343 I HA 0.433 4.603 4.170 0.000 0.000 0.292 343 I C 1.359 177.473 176.117 -0.005 0.000 1.206 343 I CA 0.402 61.706 61.300 0.007 0.000 1.370 343 I CB 0.543 38.545 38.000 0.004 0.000 1.328 343 I HN 0.528 nan 8.210 nan 0.000 0.453 344 G N -0.043 108.748 108.800 -0.015 0.000 2.321 344 G HA2 0.475 4.435 3.960 0.000 0.000 0.296 344 G HA3 0.475 4.435 3.960 0.000 0.000 0.296 344 G C -0.816 174.058 174.900 -0.043 0.000 1.287 344 G CA 0.018 45.101 45.100 -0.028 0.000 0.846 344 G HN 0.557 nan 8.290 nan 0.000 0.508 345 G N -2.556 106.212 108.800 -0.054 0.000 2.570 345 G HA2 0.514 4.474 3.960 0.000 0.000 0.686 345 G HA3 0.514 4.474 3.960 0.000 0.000 0.686 345 G C 0.340 175.172 174.900 -0.113 0.000 1.257 345 G CA 0.681 45.740 45.100 -0.069 0.000 0.846 345 G HN 2.121 nan 8.290 nan 0.000 0.627 346 T N -2.189 112.284 114.554 -0.136 0.000 3.479 346 T HA 0.530 4.880 4.350 0.000 0.000 0.197 346 T C 0.873 175.377 174.700 -0.328 0.000 0.912 346 T CA 0.670 62.602 62.100 -0.279 0.000 1.281 346 T CB 0.216 68.921 68.868 -0.270 0.000 1.588 346 T HN 0.722 nan 8.240 nan 0.000 0.389 347 Y N 1.800 122.043 120.300 -0.096 0.000 2.480 347 Y HA 0.779 5.329 4.550 0.000 0.000 0.323 347 Y C 0.540 176.374 175.900 -0.110 0.000 1.267 347 Y CA -0.451 57.579 58.100 -0.117 0.000 1.336 347 Y CB 1.133 39.526 38.460 -0.112 0.000 1.361 347 Y HN 0.867 nan 8.280 nan 0.000 0.518 348 A N 0.855 123.716 122.820 0.069 0.000 2.586 348 A HA 0.557 4.877 4.320 0.000 0.000 0.291 348 A C -1.734 175.829 177.584 -0.036 0.000 1.062 348 A CA -0.983 51.047 52.037 -0.012 0.000 0.666 348 A CB 1.778 20.747 19.000 -0.051 0.000 1.281 348 A HN 0.487 nan 8.150 nan 0.000 0.421 349 K N 2.172 122.544 120.400 -0.046 0.000 2.530 349 K HA 0.394 4.714 4.320 0.000 0.000 0.230 349 K C -2.565 174.008 176.600 -0.044 0.000 1.002 349 K CA -1.459 54.798 56.287 -0.049 0.000 1.014 349 K CB 0.867 33.330 32.500 -0.062 0.000 1.286 349 K HN 0.638 nan 8.250 nan 0.000 0.480 350 P HA 0.099 nan 4.420 nan 0.000 0.272 350 P C -0.382 176.943 177.300 0.041 0.000 1.230 350 P CA -0.501 62.588 63.100 -0.018 0.000 0.788 350 P CB 0.989 32.665 31.700 -0.039 0.000 0.949 351 V N 3.270 123.207 119.914 0.038 0.000 2.394 351 V HA 0.220 4.340 4.120 0.000 0.000 0.282 351 V C 0.898 177.097 176.094 0.175 0.000 1.031 351 V CA -0.718 61.656 62.300 0.123 0.000 0.881 351 V CB 0.838 32.673 31.823 0.020 0.000 0.982 351 V HN 0.398 nan 8.190 nan 0.000 0.451 352 I N 5.280 126.039 120.570 0.315 0.000 2.648 352 I HA 0.059 4.229 4.170 0.000 0.000 0.284 352 I C -0.333 175.811 176.117 0.044 0.000 1.153 352 I CA -0.093 61.234 61.300 0.044 0.000 1.426 352 I CB 0.528 38.419 38.000 -0.183 0.000 1.381 352 I HN 0.298 nan 8.210 nan 0.000 0.571 353 L N 9.454 130.674 121.223 -0.005 0.000 2.270 353 L HA 0.409 4.749 4.340 0.000 0.000 0.286 353 L C -2.074 174.793 176.870 -0.004 0.000 1.059 353 L CA -2.226 52.615 54.840 0.003 0.000 0.839 353 L CB -0.078 41.979 42.059 -0.004 0.000 1.221 353 L HN 0.266 nan 8.230 nan 0.000 0.431 354 P HA 0.067 nan 4.420 nan 0.000 0.267 354 P C -1.869 175.433 177.300 0.004 0.000 1.201 354 P CA -0.597 62.503 63.100 -0.000 0.000 0.775 354 P CB 0.033 31.739 31.700 0.009 0.000 0.854 355 P HA 0.106 nan 4.420 nan 0.000 0.257 355 P C -0.105 177.181 177.300 -0.023 0.000 1.325 355 P CA 0.202 63.295 63.100 -0.010 0.000 0.850 355 P CB 0.349 32.045 31.700 -0.006 0.000 1.324 356 E N 0.154 120.342 120.200 -0.020 0.000 2.461 356 E HA 0.035 4.385 4.350 0.000 0.000 0.263 356 E C 1.123 177.686 176.600 -0.062 0.000 1.143 356 E CA 0.207 56.589 56.400 -0.030 0.000 0.994 356 E CB 0.802 30.485 29.700 -0.029 0.000 0.973 356 E HN -0.020 nan 8.360 nan 0.000 0.457 357 V N -2.544 117.327 119.914 -0.071 0.000 3.556 357 V HA 0.575 4.695 4.120 0.000 0.000 0.287 357 V C 0.127 176.153 176.094 -0.114 0.000 1.422 357 V CA 0.362 62.602 62.300 -0.099 0.000 1.038 357 V CB 0.334 32.095 31.823 -0.103 0.000 0.850 357 V HN 0.540 nan 8.190 nan 0.000 0.437 358 A N 0.286 123.033 122.820 -0.122 0.000 2.539 358 A HA 0.924 5.244 4.320 0.000 0.000 0.296 358 A C -1.336 176.045 177.584 -0.339 0.000 1.073 358 A CA -0.525 51.416 52.037 -0.159 0.000 0.700 358 A CB 2.436 21.387 19.000 -0.083 0.000 1.296 358 A HN 0.795 nan 8.150 nan 0.000 0.405 359 I N 0.121 120.561 120.570 -0.217 0.000 2.841 359 I HA 0.707 4.877 4.170 0.000 0.000 0.298 359 I C -0.364 175.728 176.117 -0.042 0.000 1.304 359 I CA -0.310 60.833 61.300 -0.261 0.000 1.019 359 I CB 2.249 40.156 38.000 -0.154 0.000 1.282 359 I HN 0.968 nan 8.210 nan 0.000 0.432 360 G N 4.989 113.698 108.800 -0.153 0.000 2.566 360 G HA2 0.772 4.732 3.960 0.000 0.000 0.311 360 G HA3 0.772 4.732 3.960 0.000 0.000 0.311 360 G C -1.481 173.154 174.900 -0.442 0.000 1.322 360 G CA -0.516 44.278 45.100 -0.511 0.000 0.969 360 G HN 0.829 nan 8.290 nan 0.000 0.490 361 A N 2.253 124.799 122.820 -0.456 0.000 2.288 361 A HA 0.768 5.088 4.320 0.000 0.000 0.320 361 A C -0.284 177.096 177.584 -0.339 0.000 1.217 361 A CA -0.526 51.336 52.037 -0.291 0.000 0.840 361 A CB 0.668 19.552 19.000 -0.192 0.000 1.179 361 A HN 0.689 nan 8.150 nan 0.000 0.504 362 L N 2.981 124.071 121.223 -0.222 0.000 2.282 362 L HA 0.630 4.970 4.340 0.000 0.000 0.288 362 L C 0.964 177.759 176.870 -0.126 0.000 1.033 362 L CA -0.466 54.259 54.840 -0.192 0.000 0.807 362 L CB 1.553 43.551 42.059 -0.101 0.000 1.209 362 L HN 0.789 nan 8.230 nan 0.000 0.423 363 G N 1.186 109.885 108.800 -0.169 0.000 2.537 363 G HA2 0.474 4.434 3.960 0.000 0.000 0.297 363 G HA3 0.474 4.434 3.960 0.000 0.000 0.297 363 G C -0.397 174.432 174.900 -0.118 0.000 1.310 363 G CA -0.505 44.503 45.100 -0.154 0.000 1.027 363 G HN 0.488 nan 8.290 nan 0.000 0.505 364 T N 0.863 115.351 114.554 -0.110 0.000 2.888 364 T HA 0.200 4.550 4.350 0.000 0.000 0.301 364 T C 0.651 175.277 174.700 -0.123 0.000 1.001 364 T CA 0.087 62.131 62.100 -0.092 0.000 1.147 364 T CB 0.642 69.466 68.868 -0.073 0.000 0.931 364 T HN 0.276 nan 8.240 nan 0.000 0.541 365 I N 3.783 124.273 120.570 -0.133 0.000 2.471 365 I HA 0.127 4.297 4.170 0.000 0.000 0.294 365 I C 0.901 176.950 176.117 -0.113 0.000 1.123 365 I CA 0.199 61.404 61.300 -0.158 0.000 1.336 365 I CB -0.212 37.634 38.000 -0.256 0.000 1.430 365 I HN 0.395 nan 8.210 nan 0.000 0.533 366 K N 4.627 124.965 120.400 -0.104 0.000 2.166 366 K HA 0.741 5.061 4.320 0.000 0.000 0.245 366 K C -0.385 176.170 176.600 -0.075 0.000 0.967 366 K CA -0.857 55.382 56.287 -0.080 0.000 0.863 366 K CB 2.191 34.644 32.500 -0.078 0.000 1.107 366 K HN 0.614 nan 8.250 nan 0.000 0.436 367 A N 3.385 126.170 122.820 -0.059 0.000 2.276 367 A HA 0.526 4.846 4.320 0.000 0.000 0.300 367 A C -0.675 176.873 177.584 -0.059 0.000 1.235 367 A CA -0.491 51.513 52.037 -0.055 0.000 0.867 367 A CB -0.103 18.872 19.000 -0.043 0.000 1.137 367 A HN 0.582 nan 8.150 nan 0.000 0.527 368 L N 3.088 124.271 121.223 -0.067 0.000 2.371 368 L HA 0.493 4.833 4.340 0.000 0.000 0.262 368 L C -2.527 174.289 176.870 -0.091 0.000 1.006 368 L CA -2.469 52.325 54.840 -0.075 0.000 0.818 368 L CB 2.669 44.682 42.059 -0.077 0.000 1.354 368 L HN 0.384 nan 8.230 nan 0.000 0.415 369 P HA 0.227 nan 4.420 nan 0.000 0.270 369 P C -1.146 176.021 177.300 -0.222 0.000 1.242 369 P CA -0.140 62.864 63.100 -0.160 0.000 0.768 369 P CB 0.459 32.054 31.700 -0.176 0.000 0.820 370 R N 2.753 123.127 120.500 -0.211 0.000 2.686 370 R HA 0.429 4.769 4.340 0.000 0.000 0.283 370 R C -0.376 175.806 176.300 -0.196 0.000 0.978 370 R CA -0.940 55.030 56.100 -0.217 0.000 0.897 370 R CB 1.139 31.388 30.300 -0.086 0.000 1.192 370 R HN 0.281 nan 8.270 nan 0.000 0.457 371 F N 2.859 122.808 119.950 -0.002 0.000 2.538 371 F HA 0.021 4.548 4.527 0.000 0.000 0.371 371 F C 1.673 177.472 175.800 -0.001 0.000 1.087 371 F CA -0.010 57.990 58.000 -0.001 0.000 1.250 371 F CB 0.173 39.174 39.000 0.002 0.000 1.110 371 F HN 0.433 nan 8.300 nan 0.000 0.570 372 N N 2.563 121.380 118.700 0.195 0.000 2.364 372 N HA 0.044 4.784 4.740 0.000 0.000 0.264 372 N C 0.515 176.082 175.510 0.095 0.000 1.263 372 N CA -0.376 52.740 53.050 0.110 0.000 0.959 372 N CB 0.375 38.904 38.487 0.069 0.000 1.204 372 N HN 0.654 nan 8.380 nan 0.000 0.550 373 E N -0.431 119.803 120.200 0.057 0.000 2.333 373 E HA -0.136 4.214 4.350 0.000 0.000 0.200 373 E C 0.827 177.442 176.600 0.024 0.000 1.010 373 E CA 1.054 57.476 56.400 0.037 0.000 0.841 373 E CB 0.040 29.758 29.700 0.030 0.000 0.757 373 E HN 0.510 nan 8.360 nan 0.000 0.508 374 K N -0.723 119.696 120.400 0.033 0.000 2.404 374 K HA 0.059 4.379 4.320 0.000 0.000 0.194 374 K C 0.981 177.586 176.600 0.009 0.000 1.023 374 K CA 0.540 56.839 56.287 0.020 0.000 1.094 374 K CB 0.828 33.345 32.500 0.027 0.000 0.841 374 K HN 0.246 nan 8.250 nan 0.000 0.523 375 G N 1.966 110.769 108.800 0.005 0.000 2.162 375 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 375 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 375 G C -0.176 174.763 174.900 0.064 0.000 0.976 375 G CA 0.260 45.314 45.100 -0.077 0.000 0.655 375 G HN 0.400 nan 8.290 nan 0.000 0.533 376 E N -0.431 119.872 120.200 0.171 0.000 2.227 376 E HA 0.549 4.899 4.350 0.000 0.000 0.268 376 E C 0.855 177.617 176.600 0.271 0.000 0.990 376 E CA -0.458 56.071 56.400 0.216 0.000 0.856 376 E CB 2.051 31.814 29.700 0.105 0.000 1.159 376 E HN 0.576 nan 8.360 nan 0.000 0.401 377 V N -0.844 119.171 119.914 0.168 0.000 2.811 377 V HA 0.331 4.452 4.120 0.000 0.000 0.302 377 V C -0.118 175.970 176.094 -0.009 0.000 1.063 377 V CA -0.616 61.684 62.300 -0.001 0.000 1.088 377 V CB 0.448 32.237 31.823 -0.056 0.000 0.982 377 V HN 0.660 nan 8.190 nan 0.000 0.485 378 C N 2.848 122.116 119.300 -0.053 0.000 3.090 378 C HA 0.532 4.992 4.460 0.000 0.000 0.305 378 C C 0.012 174.970 174.990 -0.053 0.000 1.292 378 C CA -1.091 57.906 59.018 -0.034 0.000 1.482 378 C CB 1.894 29.624 27.740 -0.016 0.000 1.897 378 C HN 1.066 nan 8.230 nan 0.000 0.469 379 K N 1.596 121.973 120.400 -0.038 0.000 2.378 379 K HA 0.528 4.848 4.320 0.000 0.000 0.288 379 K C -0.348 176.228 176.600 -0.041 0.000 1.057 379 K CA 0.238 56.501 56.287 -0.041 0.000 0.971 379 K CB 0.265 32.748 32.500 -0.029 0.000 0.975 379 K HN 0.839 nan 8.250 nan 0.000 0.475 380 A N 4.720 127.510 122.820 -0.051 0.000 2.330 380 A HA 0.288 4.608 4.320 0.000 0.000 0.313 380 A C -1.102 176.449 177.584 -0.055 0.000 1.124 380 A CA -0.859 51.148 52.037 -0.049 0.000 0.774 380 A CB 1.219 20.186 19.000 -0.054 0.000 1.198 380 A HN 0.651 nan 8.150 nan 0.000 0.465 381 Q N 2.570 122.338 119.800 -0.053 0.000 2.406 381 Q HA 0.293 4.633 4.340 0.000 0.000 0.242 381 Q C -0.563 175.389 176.000 -0.081 0.000 1.036 381 Q CA -0.027 55.736 55.803 -0.066 0.000 0.904 381 Q CB 0.904 29.607 28.738 -0.058 0.000 1.244 381 Q HN 0.576 nan 8.270 nan 0.000 0.478 382 I N 2.603 123.118 120.570 -0.090 0.000 2.412 382 I HA 0.452 4.622 4.170 0.000 0.000 0.296 382 I C 0.129 176.169 176.117 -0.127 0.000 0.987 382 I CA -0.584 60.659 61.300 -0.096 0.000 1.180 382 I CB 1.400 39.349 38.000 -0.086 0.000 1.340 382 I HN 0.489 nan 8.210 nan 0.000 0.455 383 M N 5.400 124.922 119.600 -0.131 0.000 2.393 383 M HA 0.422 4.902 4.480 0.000 0.000 0.299 383 M C -1.234 174.952 176.300 -0.191 0.000 1.103 383 M CA -0.542 54.659 55.300 -0.164 0.000 0.910 383 M CB 2.213 34.721 32.600 -0.153 0.000 1.659 383 M HN 0.515 nan 8.290 nan 0.000 0.445 384 N N 1.746 120.268 118.700 -0.297 0.000 2.518 384 N HA 0.482 5.222 4.740 0.000 0.000 0.283 384 N C -1.245 174.092 175.510 -0.289 0.000 1.119 384 N CA -0.466 52.342 53.050 -0.404 0.000 0.983 384 N CB 2.178 40.120 38.487 -0.907 0.000 1.139 384 N HN 0.357 nan 8.380 nan 0.000 0.465 385 V N 1.175 120.962 119.914 -0.212 0.000 2.604 385 V HA 0.611 4.731 4.120 0.000 0.000 0.305 385 V C -1.017 174.872 176.094 -0.342 0.000 1.043 385 V CA -0.334 61.750 62.300 -0.359 0.000 0.888 385 V CB 1.684 33.266 31.823 -0.401 0.000 0.995 385 V HN 0.706 nan 8.190 nan 0.000 0.429 386 S N 6.113 121.528 115.700 -0.475 0.000 2.659 386 S HA 0.569 5.039 4.470 0.000 0.000 0.312 386 S C -1.351 172.975 174.600 -0.456 0.000 1.114 386 S CA -0.407 57.609 58.200 -0.306 0.000 1.063 386 S CB 0.922 64.050 63.200 -0.120 0.000 0.996 386 S HN 0.741 nan 8.310 nan 0.000 0.478 387 W N 1.687 122.993 121.300 0.010 0.000 2.469 387 W HA 0.593 5.253 4.660 0.000 0.000 0.320 387 W C 0.330 176.841 176.519 -0.012 0.000 1.086 387 W CA -0.523 56.823 57.345 0.002 0.000 1.211 387 W CB 1.091 30.601 29.460 0.083 0.000 1.298 387 W HN 0.389 nan 8.180 nan 0.000 0.525 388 S N 1.772 117.595 115.700 0.205 0.000 2.472 388 S HA 0.867 5.337 4.470 0.000 0.000 0.303 388 S C -0.535 174.126 174.600 0.101 0.000 1.099 388 S CA -0.688 57.597 58.200 0.142 0.000 1.077 388 S CB 1.365 64.666 63.200 0.168 0.000 1.031 388 S HN 0.527 nan 8.310 nan 0.000 0.487 389 A N 1.755 124.631 122.820 0.093 0.000 2.515 389 A HA 0.588 4.908 4.320 0.000 0.000 0.298 389 A C -1.172 176.397 177.584 -0.026 0.000 1.059 389 A CA -0.747 51.299 52.037 0.015 0.000 0.698 389 A CB 1.069 20.087 19.000 0.030 0.000 1.289 389 A HN 0.645 nan 8.150 nan 0.000 0.404 390 D N 0.874 121.214 120.400 -0.101 0.000 2.348 390 D HA 0.025 4.665 4.640 0.000 0.000 0.259 390 D C 0.628 176.922 176.300 -0.011 0.000 1.296 390 D CA 0.295 54.244 54.000 -0.085 0.000 0.931 390 D CB 0.177 40.912 40.800 -0.108 0.000 1.067 390 D HN 0.564 nan 8.370 nan 0.000 0.503 391 H N 4.315 123.379 119.070 -0.010 0.000 2.563 391 H HA 0.071 4.627 4.556 0.000 0.000 0.272 391 H C 1.384 176.681 175.328 -0.051 0.000 1.005 391 H CA 0.646 56.673 56.048 -0.036 0.000 1.171 391 H CB 0.414 30.173 29.762 -0.005 0.000 1.351 391 H HN 0.466 nan 8.280 nan 0.000 0.602 392 R N -0.056 120.509 120.500 0.109 0.000 2.096 392 R HA -0.080 4.260 4.340 0.000 0.000 0.235 392 R C 1.724 178.047 176.300 0.038 0.000 1.127 392 R CA 1.617 57.750 56.100 0.055 0.000 0.968 392 R CB 0.183 30.494 30.300 0.018 0.000 0.861 392 R HN 0.294 nan 8.270 nan 0.000 0.440 393 I N -2.622 117.950 120.570 0.005 0.000 4.327 393 I HA 0.278 4.448 4.170 0.000 0.000 0.331 393 I C -0.164 175.919 176.117 -0.057 0.000 1.348 393 I CA -0.049 61.237 61.300 -0.023 0.000 1.152 393 I CB 0.121 38.090 38.000 -0.052 0.000 1.151 393 I HN -0.181 nan 8.210 nan 0.000 0.410 394 I N 4.241 124.750 120.570 -0.103 0.000 2.330 394 I HA 0.271 4.441 4.170 0.000 0.000 0.289 394 I C -0.250 175.642 176.117 -0.375 0.000 1.001 394 I CA -0.273 60.910 61.300 -0.195 0.000 1.193 394 I CB 1.205 39.079 38.000 -0.211 0.000 1.345 394 I HN 0.125 nan 8.210 nan 0.000 0.461 395 D N 3.925 124.152 120.400 -0.289 0.000 2.411 395 D HA 0.282 4.922 4.640 0.000 0.000 0.251 395 D C 1.349 177.338 176.300 -0.518 0.000 1.201 395 D CA -0.591 53.181 54.000 -0.380 0.000 0.996 395 D CB 0.674 41.412 40.800 -0.104 0.000 1.101 395 D HN 0.491 nan 8.370 nan 0.000 0.504 396 G N -1.092 107.379 108.800 -0.547 0.000 2.448 396 G HA2 -0.000 3.960 3.960 0.000 0.000 0.218 396 G HA3 -0.000 3.960 3.960 0.000 0.000 0.218 396 G C 1.395 176.150 174.900 -0.242 0.000 1.135 396 G CA 0.640 45.451 45.100 -0.482 0.000 0.784 396 G HN 0.607 nan 8.290 nan 0.000 0.543 397 A N 0.698 123.411 122.820 -0.177 0.000 1.898 397 A HA 0.004 4.324 4.320 0.000 0.000 0.216 397 A C 2.526 179.993 177.584 -0.196 0.000 1.181 397 A CA 2.343 54.301 52.037 -0.132 0.000 0.620 397 A CB -0.966 18.000 19.000 -0.056 0.000 0.819 397 A HN 0.262 nan 8.150 nan 0.000 0.442 398 T N -0.265 114.173 114.554 -0.192 0.000 2.635 398 T HA -0.202 4.148 4.350 0.000 0.000 0.267 398 T C 1.956 176.393 174.700 -0.439 0.000 1.040 398 T CA 2.080 64.028 62.100 -0.253 0.000 1.156 398 T CB -0.852 67.924 68.868 -0.153 0.000 0.863 398 T HN 0.571 nan 8.240 nan 0.000 0.430 399 V N 0.504 120.187 119.914 -0.384 0.000 2.427 399 V HA -0.100 4.020 4.120 0.000 0.000 0.248 399 V C 2.494 178.230 176.094 -0.596 0.000 1.051 399 V CA 2.486 64.533 62.300 -0.422 0.000 1.048 399 V CB -0.748 30.926 31.823 -0.248 0.000 0.666 399 V HN 0.500 nan 8.190 nan 0.000 0.456 400 S N 0.283 115.554 115.700 -0.715 0.000 2.351 400 S HA -0.226 4.244 4.470 0.000 0.000 0.220 400 S C 2.179 176.550 174.600 -0.381 0.000 1.035 400 S CA 2.010 59.738 58.200 -0.787 0.000 1.031 400 S CB -0.437 62.481 63.200 -0.470 0.000 0.928 400 S HN 0.746 nan 8.310 nan 0.000 0.433 401 R N -0.357 119.934 120.500 -0.349 0.000 2.083 401 R HA -0.094 4.246 4.340 0.000 0.000 0.237 401 R C 2.204 178.187 176.300 -0.529 0.000 1.137 401 R CA 1.736 57.644 56.100 -0.319 0.000 0.951 401 R CB -0.923 29.239 30.300 -0.230 0.000 0.851 401 R HN 0.575 nan 8.270 nan 0.000 0.434 402 F N 1.684 120.980 119.950 -1.090 0.000 2.120 402 F HA -0.274 4.253 4.527 0.000 0.000 0.300 402 F C 2.568 178.138 175.800 -0.383 0.000 1.095 402 F CA 1.908 59.378 58.000 -0.882 0.000 1.249 402 F CB -0.409 38.078 39.000 -0.855 0.000 0.995 402 F HN -0.074 nan 8.300 nan 0.000 0.480 403 S N 0.199 115.602 115.700 -0.494 0.000 2.371 403 S HA -0.168 4.302 4.470 0.000 0.000 0.224 403 S C 1.880 176.505 174.600 0.040 0.000 1.029 403 S CA 1.440 59.486 58.200 -0.257 0.000 0.978 403 S CB -0.517 62.736 63.200 0.088 0.000 0.833 403 S HN 0.523 nan 8.310 nan 0.000 0.466 404 N N 1.573 120.278 118.700 0.009 0.000 2.104 404 N HA -0.078 4.662 4.740 0.000 0.000 0.190 404 N C 1.585 177.110 175.510 0.026 0.000 1.024 404 N CA 1.132 54.221 53.050 0.065 0.000 0.853 404 N CB -0.782 37.734 38.487 0.048 0.000 1.008 404 N HN 0.347 nan 8.380 nan 0.000 0.424 405 L N -0.246 120.954 121.223 -0.038 0.000 1.976 405 L HA -0.073 4.267 4.340 0.000 0.000 0.209 405 L C 2.141 178.984 176.870 -0.045 0.000 1.071 405 L CA 1.541 56.341 54.840 -0.067 0.000 0.746 405 L CB -1.094 41.001 42.059 0.059 0.000 0.890 405 L HN 0.306 nan 8.230 nan 0.000 0.432 406 W N 1.023 122.190 121.300 -0.223 0.000 2.290 406 W HA -0.361 4.299 4.660 0.000 0.000 0.318 406 W C 2.755 179.310 176.519 0.060 0.000 1.248 406 W CA 3.041 60.346 57.345 -0.067 0.000 1.263 406 W CB -0.189 29.080 29.460 -0.318 0.000 1.147 406 W HN 0.229 nan 8.180 nan 0.000 0.494 407 K N -0.261 120.264 120.400 0.208 0.000 2.001 407 K HA -0.169 4.151 4.320 0.000 0.000 0.208 407 K C 2.370 178.939 176.600 -0.052 0.000 1.048 407 K CA 1.835 58.163 56.287 0.068 0.000 0.932 407 K CB -0.712 31.917 32.500 0.214 0.000 0.715 407 K HN 0.041 nan 8.250 nan 0.000 0.437 408 S N 0.156 115.837 115.700 -0.032 0.000 2.412 408 S HA -0.232 4.238 4.470 0.000 0.000 0.246 408 S C 1.791 176.334 174.600 -0.096 0.000 1.073 408 S CA 1.972 60.132 58.200 -0.065 0.000 1.186 408 S CB -0.572 62.570 63.200 -0.096 0.000 1.084 408 S HN 0.380 nan 8.310 nan 0.000 0.434 409 Y N 0.983 121.282 120.300 -0.002 0.000 2.403 409 Y HA 0.024 4.574 4.550 0.000 0.000 0.291 409 Y C 1.974 177.808 175.900 -0.111 0.000 1.143 409 Y CA 0.544 58.641 58.100 -0.006 0.000 1.257 409 Y CB -0.298 38.178 38.460 0.027 0.000 0.984 409 Y HN 0.236 nan 8.280 nan 0.000 0.550 410 L N -1.480 119.706 121.223 -0.061 0.000 2.286 410 L HA -0.024 4.316 4.340 0.000 0.000 0.203 410 L C 2.201 178.991 176.870 -0.134 0.000 1.068 410 L CA 0.602 55.367 54.840 -0.125 0.000 0.811 410 L CB -0.280 41.596 42.059 -0.306 0.000 0.989 410 L HN 0.004 nan 8.230 nan 0.000 0.467 411 E N 0.608 120.714 120.200 -0.157 0.000 2.110 411 E HA -0.094 4.256 4.350 0.000 0.000 0.193 411 E C 0.113 176.574 176.600 -0.232 0.000 0.988 411 E CA 0.783 57.090 56.400 -0.156 0.000 0.804 411 E CB 0.257 29.883 29.700 -0.123 0.000 0.745 411 E HN 0.451 nan 8.360 nan 0.000 0.458 412 N N 0.851 119.322 118.700 -0.382 0.000 2.904 412 N HA 0.111 4.851 4.740 0.000 0.000 0.257 412 N C -2.358 172.872 175.510 -0.466 0.000 1.363 412 N CA -0.965 51.714 53.050 -0.618 0.000 0.856 412 N CB 1.360 39.007 38.487 -1.400 0.000 1.166 412 N HN 0.071 nan 8.380 nan 0.000 0.499 413 P HA -0.146 nan 4.420 nan 0.000 0.223 413 P C 1.372 178.705 177.300 0.056 0.000 1.144 413 P CA 0.731 63.821 63.100 -0.018 0.000 0.783 413 P CB 0.375 32.059 31.700 -0.027 0.000 0.771 414 A N 0.315 123.139 122.820 0.007 0.000 1.927 414 A HA -0.231 4.089 4.320 0.000 0.000 0.220 414 A C 1.940 179.726 177.584 0.336 0.000 1.185 414 A CA 1.686 53.808 52.037 0.141 0.000 0.639 414 A CB -1.776 17.311 19.000 0.146 0.000 0.820 414 A HN 0.063 nan 8.150 nan 0.000 0.451 415 F N -0.768 119.269 119.950 0.144 0.000 2.333 415 F HA -0.066 4.461 4.527 0.000 0.000 0.300 415 F C 2.315 178.285 175.800 0.284 0.000 1.083 415 F CA 0.605 58.730 58.000 0.209 0.000 1.395 415 F CB -1.061 38.061 39.000 0.202 0.000 1.056 415 F HN 0.195 nan 8.300 nan 0.000 0.529 416 M N -0.950 118.880 119.600 0.384 0.000 2.254 416 M HA -0.163 4.317 4.480 0.000 0.000 0.265 416 M C 2.297 178.662 176.300 0.107 0.000 1.066 416 M CA 1.030 56.409 55.300 0.131 0.000 1.123 416 M CB -0.356 32.279 32.600 0.060 0.000 1.388 416 M HN 0.117 nan 8.290 nan 0.000 0.425 417 L N 0.076 121.384 121.223 0.142 0.000 2.127 417 L HA -0.242 4.098 4.340 0.000 0.000 0.211 417 L C 2.291 179.217 176.870 0.094 0.000 1.089 417 L CA 1.088 55.991 54.840 0.104 0.000 0.757 417 L CB -0.340 41.785 42.059 0.110 0.000 0.899 417 L HN 0.399 nan 8.230 nan 0.000 0.434 418 L N -0.618 120.679 121.223 0.124 0.000 2.083 418 L HA -0.234 4.106 4.340 0.000 0.000 0.209 418 L C 1.523 178.433 176.870 0.066 0.000 1.083 418 L CA 1.548 56.443 54.840 0.092 0.000 0.752 418 L CB -0.138 41.979 42.059 0.096 0.000 0.899 418 L HN 0.348 nan 8.230 nan 0.000 0.433 419 D N -0.896 119.545 120.400 0.069 0.000 2.407 419 D HA 0.189 4.829 4.640 0.000 0.000 0.208 419 D C 0.692 177.007 176.300 0.024 0.000 1.083 419 D CA 0.014 54.041 54.000 0.045 0.000 0.844 419 D CB 0.547 41.381 40.800 0.057 0.000 0.967 419 D HN 0.228 nan 8.370 nan 0.000 0.506 420 L N 1.512 122.748 121.223 0.021 0.000 2.453 420 L HA 0.256 4.596 4.340 0.000 0.000 0.261 420 L C 0.919 177.797 176.870 0.014 0.000 1.179 420 L CA -0.020 54.826 54.840 0.010 0.000 0.813 420 L CB 0.510 42.574 42.059 0.009 0.000 1.110 420 L HN -0.156 nan 8.230 nan 0.000 0.466 421 K N 0.000 120.405 120.400 0.009 0.000 2.780 421 K HA 0.000 4.320 4.320 0.000 0.000 0.191 421 K CA 0.000 56.292 56.287 0.008 0.000 0.838 421 K CB 0.000 32.503 32.500 0.005 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543