REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ii4_1_D DATA FIRST_RESID 188 DATA SEQUENCE GKDRTEPVKG FHKAMVKTMS AALKIPHFGY CDEVDLTELV KLREELKPIA DATA SEQUENCE FARGIKLSFM PFFLKAASLG LLQFPILNAS VDENCQNITY KASHNIGIAM DATA SEQUENCE DTEQGLIVPN VKNVQIRSIF EIATELNRLQ KLGSAGQLST NDLIGGTFTL DATA SEQUENCE SNIGSIGGTY AKPVILPPEV AIGALGTIKA LPRFNEKGEV CKAQIMNVSW DATA SEQUENCE SADHRIIDGA TVSRFSNLWK SYLENPAFML LDLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 188 G HA2 0.000 nan 3.960 nan 0.000 0.244 188 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 188 G C 0.000 174.899 174.900 -0.002 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 189 K N 0.734 121.132 120.400 -0.003 0.000 2.806 189 K HA 0.106 4.426 4.320 0.000 0.000 0.293 189 K C -1.838 174.760 176.600 -0.003 0.000 1.135 189 K CA -0.779 55.506 56.287 -0.003 0.000 0.960 189 K CB 1.570 34.069 32.500 -0.002 0.000 1.374 189 K HN 0.313 nan 8.250 nan 0.000 0.400 190 D N 2.334 122.732 120.400 -0.004 0.000 2.283 190 D HA 0.256 4.896 4.640 0.000 0.000 0.248 190 D C -0.331 175.967 176.300 -0.004 0.000 1.072 190 D CA -0.108 53.889 54.000 -0.004 0.000 0.929 190 D CB 1.151 41.948 40.800 -0.005 0.000 1.182 190 D HN 0.259 nan 8.370 nan 0.000 0.433 191 R N 0.678 121.175 120.500 -0.005 0.000 2.480 191 R HA 0.370 4.710 4.340 0.000 0.000 0.306 191 R C -1.078 175.219 176.300 -0.005 0.000 0.958 191 R CA -0.445 55.653 56.100 -0.004 0.000 0.861 191 R CB 1.044 31.343 30.300 -0.003 0.000 1.171 191 R HN 0.321 nan 8.270 nan 0.000 0.445 192 T N 4.348 118.900 114.554 -0.004 0.000 2.837 192 T HA 0.299 4.649 4.350 0.000 0.000 0.285 192 T C -0.667 174.032 174.700 -0.002 0.000 0.984 192 T CA -0.518 61.580 62.100 -0.004 0.000 1.049 192 T CB 1.129 69.995 68.868 -0.004 0.000 0.947 192 T HN 0.676 nan 8.240 nan 0.000 0.472 193 E N 2.126 122.324 120.200 -0.002 0.000 2.390 193 E HA 0.515 4.865 4.350 0.000 0.000 0.280 193 E C -3.097 173.505 176.600 0.003 0.000 0.992 193 E CA -2.115 54.286 56.400 0.002 0.000 0.790 193 E CB 0.493 30.196 29.700 0.005 0.000 1.248 193 E HN 0.242 nan 8.360 nan 0.000 0.447 194 P HA 0.074 nan 4.420 nan 0.000 0.265 194 P C -0.667 176.645 177.300 0.020 0.000 1.193 194 P CA -0.425 62.681 63.100 0.010 0.000 0.765 194 P CB 0.569 32.275 31.700 0.009 0.000 0.823 195 V N 4.367 124.293 119.914 0.020 0.000 2.425 195 V HA 0.027 4.147 4.120 0.000 0.000 0.276 195 V C 0.823 176.955 176.094 0.063 0.000 1.017 195 V CA 0.528 62.852 62.300 0.041 0.000 1.062 195 V CB -0.598 31.244 31.823 0.032 0.000 0.997 195 V HN 0.491 nan 8.190 nan 0.000 0.476 196 K N 3.112 123.577 120.400 0.109 0.000 2.238 196 K HA 0.708 5.028 4.320 0.000 0.000 0.239 196 K C 0.995 177.629 176.600 0.057 0.000 0.987 196 K CA 0.038 56.366 56.287 0.069 0.000 0.857 196 K CB 1.884 34.415 32.500 0.051 0.000 1.154 196 K HN 0.780 nan 8.250 nan 0.000 0.439 197 G N 1.405 110.181 108.800 -0.039 0.000 2.622 197 G HA2 -0.362 3.598 3.960 0.000 0.000 0.307 197 G HA3 -0.362 3.598 3.960 0.000 0.000 0.307 197 G C 0.599 175.392 174.900 -0.178 0.000 1.226 197 G CA 0.628 45.646 45.100 -0.136 0.000 0.997 197 G HN 0.616 nan 8.290 nan 0.000 0.551 198 F N 1.283 121.153 119.950 -0.133 0.000 2.802 198 F HA 0.171 4.698 4.527 0.000 0.000 0.300 198 F C 2.411 178.130 175.800 -0.135 0.000 1.168 198 F CA 1.374 59.288 58.000 -0.143 0.000 1.433 198 F CB 0.002 38.908 39.000 -0.157 0.000 1.115 198 F HN 0.474 nan 8.300 nan 0.000 0.582 199 H N -1.079 118.072 119.070 0.134 0.000 2.547 199 H HA -0.018 4.539 4.556 0.000 0.000 0.272 199 H C 1.950 177.308 175.328 0.050 0.000 0.989 199 H CA 0.490 56.587 56.048 0.083 0.000 1.214 199 H CB 0.131 29.926 29.762 0.054 0.000 1.389 199 H HN 0.129 nan 8.280 nan 0.000 0.577 200 K N 0.504 120.974 120.400 0.118 0.000 2.209 200 K HA -0.095 4.225 4.320 0.000 0.000 0.204 200 K C 2.291 178.930 176.600 0.066 0.000 1.048 200 K CA 0.774 57.097 56.287 0.059 0.000 0.940 200 K CB 0.056 32.553 32.500 -0.006 0.000 0.729 200 K HN 0.262 nan 8.250 nan 0.000 0.451 201 A N 1.148 124.027 122.820 0.098 0.000 1.898 201 A HA -0.169 4.151 4.320 0.000 0.000 0.216 201 A C 2.073 179.710 177.584 0.089 0.000 1.181 201 A CA 1.306 53.405 52.037 0.104 0.000 0.620 201 A CB -0.345 18.755 19.000 0.168 0.000 0.819 201 A HN 0.235 nan 8.150 nan 0.000 0.442 202 M N -0.495 119.167 119.600 0.104 0.000 2.156 202 M HA -0.106 4.375 4.480 0.000 0.000 0.264 202 M C 2.029 178.365 176.300 0.059 0.000 1.067 202 M CA 1.385 56.735 55.300 0.083 0.000 1.131 202 M CB -0.203 32.456 32.600 0.098 0.000 1.368 202 M HN 0.265 nan 8.290 nan 0.000 0.416 203 V N 0.929 120.878 119.914 0.059 0.000 2.252 203 V HA -0.365 3.755 4.120 0.000 0.000 0.249 203 V C 2.293 178.406 176.094 0.031 0.000 1.056 203 V CA 2.375 64.697 62.300 0.037 0.000 1.022 203 V CB -0.986 30.856 31.823 0.032 0.000 0.641 203 V HN 0.530 nan 8.190 nan 0.000 0.445 204 K N -0.249 120.172 120.400 0.035 0.000 1.985 204 K HA -0.204 4.116 4.320 0.000 0.000 0.210 204 K C 2.243 178.862 176.600 0.031 0.000 1.047 204 K CA 2.161 58.465 56.287 0.029 0.000 0.932 204 K CB -0.490 32.027 32.500 0.028 0.000 0.716 204 K HN 0.483 nan 8.250 nan 0.000 0.439 205 T N 1.554 116.131 114.554 0.038 0.000 2.665 205 T HA -0.159 4.191 4.350 0.000 0.000 0.268 205 T C 1.805 176.526 174.700 0.035 0.000 1.035 205 T CA 1.672 63.795 62.100 0.038 0.000 1.151 205 T CB -0.068 68.826 68.868 0.042 0.000 0.862 205 T HN 0.222 nan 8.240 nan 0.000 0.438 206 M N 1.003 120.622 119.600 0.031 0.000 2.288 206 M HA 0.112 4.592 4.480 0.000 0.000 0.266 206 M C 2.606 178.918 176.300 0.020 0.000 1.072 206 M CA 0.865 56.180 55.300 0.024 0.000 1.132 206 M CB -1.389 31.218 32.600 0.013 0.000 1.386 206 M HN 0.116 nan 8.290 nan 0.000 0.432 207 S N 1.269 116.980 115.700 0.019 0.000 2.370 207 S HA -0.093 4.377 4.470 0.000 0.000 0.226 207 S C 2.039 176.652 174.600 0.023 0.000 1.033 207 S CA 1.489 59.699 58.200 0.016 0.000 1.011 207 S CB -0.278 62.931 63.200 0.014 0.000 0.852 207 S HN 0.581 nan 8.310 nan 0.000 0.457 208 A N 0.964 123.801 122.820 0.028 0.000 2.016 208 A HA 0.346 4.666 4.320 0.000 0.000 0.217 208 A C 2.222 179.833 177.584 0.045 0.000 1.162 208 A CA 1.225 53.281 52.037 0.031 0.000 0.662 208 A CB -0.714 18.302 19.000 0.028 0.000 0.812 208 A HN 0.488 nan 8.150 nan 0.000 0.450 209 A N -0.027 122.828 122.820 0.058 0.000 2.125 209 A HA 0.024 4.344 4.320 0.000 0.000 0.219 209 A C 1.940 179.595 177.584 0.119 0.000 1.156 209 A CA 1.075 53.175 52.037 0.107 0.000 0.671 209 A CB -0.608 18.471 19.000 0.132 0.000 0.794 209 A HN 0.489 nan 8.150 nan 0.000 0.459 210 L N -0.876 120.383 121.223 0.060 0.000 2.189 210 L HA -0.219 4.121 4.340 0.000 0.000 0.214 210 L C 2.196 179.104 176.870 0.065 0.000 1.097 210 L CA 1.501 56.369 54.840 0.047 0.000 0.764 210 L CB -0.393 41.679 42.059 0.022 0.000 0.900 210 L HN 0.360 nan 8.230 nan 0.000 0.436 211 K N 0.022 120.459 120.400 0.061 0.000 2.504 211 K HA 0.084 4.404 4.320 0.000 0.000 0.195 211 K C 0.320 176.957 176.600 0.062 0.000 1.036 211 K CA 0.411 56.728 56.287 0.050 0.000 0.984 211 K CB 0.100 32.620 32.500 0.033 0.000 0.788 211 K HN 0.289 nan 8.250 nan 0.000 0.488 212 I N 2.603 123.234 120.570 0.102 0.000 2.330 212 I HA 0.180 4.350 4.170 0.000 0.000 0.289 212 I C -2.440 173.789 176.117 0.187 0.000 1.001 212 I CA -2.765 58.592 61.300 0.094 0.000 1.193 212 I CB 1.335 39.352 38.000 0.029 0.000 1.345 212 I HN -0.263 nan 8.210 nan 0.000 0.461 213 P HA 0.165 nan 4.420 nan 0.000 0.275 213 P C -0.924 176.510 177.300 0.223 0.000 1.276 213 P CA -0.072 63.140 63.100 0.188 0.000 0.782 213 P CB 0.098 31.882 31.700 0.140 0.000 0.851 214 H N 2.463 121.596 119.070 0.105 0.000 2.580 214 H HA 0.404 4.960 4.556 0.000 0.000 0.322 214 H C -0.586 174.825 175.328 0.138 0.000 1.082 214 H CA 0.043 56.149 56.048 0.097 0.000 1.383 214 H CB 0.185 29.971 29.762 0.041 0.000 1.450 214 H HN 0.316 nan 8.280 nan 0.000 0.505 215 F N 2.541 122.497 119.950 0.011 0.000 2.443 215 F HA 0.619 5.146 4.527 0.000 0.000 0.335 215 F C 0.144 175.935 175.800 -0.015 0.000 1.104 215 F CA -0.605 57.334 58.000 -0.102 0.000 1.013 215 F CB 1.257 39.944 39.000 -0.522 0.000 1.136 215 F HN 0.535 nan 8.300 nan 0.000 0.470 216 G N 4.493 112.893 108.800 -0.667 0.000 2.452 216 G HA2 0.486 4.446 3.960 0.000 0.000 0.324 216 G HA3 0.486 4.446 3.960 0.000 0.000 0.324 216 G C -2.590 171.885 174.900 -0.708 0.000 1.214 216 G CA -0.642 44.185 45.100 -0.455 0.000 0.947 216 G HN 0.792 nan 8.290 nan 0.000 0.478 217 Y N 0.947 121.010 120.300 -0.395 0.000 2.396 217 Y HA 0.572 5.122 4.550 0.000 0.000 0.332 217 Y C -0.662 175.255 175.900 0.029 0.000 1.034 217 Y CA -1.189 56.788 58.100 -0.205 0.000 1.057 217 Y CB 1.275 39.752 38.460 0.028 0.000 1.220 217 Y HN 0.688 nan 8.280 nan 0.000 0.440 218 C N 4.535 123.469 119.300 -0.610 0.000 2.848 218 C HA 0.786 5.246 4.460 0.000 0.000 0.317 218 C C -0.847 173.901 174.990 -0.403 0.000 1.260 218 C CA -0.419 58.393 59.018 -0.343 0.000 1.656 218 C CB 1.920 29.426 27.740 -0.389 0.000 2.174 218 C HN 0.932 nan 8.230 nan 0.000 0.479 219 D N -0.533 119.861 120.400 -0.010 0.000 2.692 219 D HA 0.348 4.988 4.640 0.000 0.000 0.303 219 D C -1.689 174.715 176.300 0.174 0.000 1.278 219 D CA -0.358 53.679 54.000 0.062 0.000 0.852 219 D CB 1.799 42.684 40.800 0.142 0.000 1.375 219 D HN 0.749 nan 8.370 nan 0.000 0.453 220 E N 0.673 120.946 120.200 0.122 0.000 2.187 220 E HA 0.569 4.919 4.350 0.000 0.000 0.268 220 E C -1.625 175.012 176.600 0.062 0.000 0.896 220 E CA -0.780 55.657 56.400 0.062 0.000 0.766 220 E CB 1.931 31.661 29.700 0.050 0.000 1.142 220 E HN 0.123 nan 8.360 nan 0.000 0.408 221 V N 3.695 123.626 119.914 0.027 0.000 2.588 221 V HA 0.318 4.438 4.120 0.000 0.000 0.304 221 V C -1.371 174.702 176.094 -0.034 0.000 1.042 221 V CA -0.749 61.562 62.300 0.017 0.000 0.877 221 V CB 1.902 33.751 31.823 0.044 0.000 0.996 221 V HN 0.838 nan 8.190 nan 0.000 0.425 222 D N 5.522 125.899 120.400 -0.039 0.000 2.380 222 D HA 0.280 4.920 4.640 0.000 0.000 0.230 222 D C 0.392 176.653 176.300 -0.065 0.000 1.154 222 D CA 0.010 53.980 54.000 -0.050 0.000 0.859 222 D CB 1.167 41.944 40.800 -0.038 0.000 1.045 222 D HN 0.608 nan 8.370 nan 0.000 0.495 223 L N 3.464 124.646 121.223 -0.069 0.000 2.791 223 L HA 0.085 4.425 4.340 0.000 0.000 0.239 223 L C 1.749 178.588 176.870 -0.051 0.000 1.203 223 L CA -0.110 54.691 54.840 -0.065 0.000 1.002 223 L CB 0.117 42.124 42.059 -0.085 0.000 1.295 223 L HN 0.327 nan 8.230 nan 0.000 0.504 224 T N -0.552 113.972 114.554 -0.050 0.000 2.643 224 T HA -0.207 4.143 4.350 0.000 0.000 0.264 224 T C 1.711 176.390 174.700 -0.035 0.000 1.045 224 T CA 1.454 63.532 62.100 -0.037 0.000 1.155 224 T CB 0.087 68.935 68.868 -0.034 0.000 0.863 224 T HN 0.210 nan 8.240 nan 0.000 0.420 225 E N 0.901 121.072 120.200 -0.049 0.000 2.097 225 E HA -0.085 4.265 4.350 0.000 0.000 0.196 225 E C 1.955 178.511 176.600 -0.073 0.000 1.000 225 E CA 0.879 57.244 56.400 -0.057 0.000 0.804 225 E CB -0.535 29.121 29.700 -0.072 0.000 0.740 225 E HN 0.371 nan 8.360 nan 0.000 0.454 226 L N -0.499 120.675 121.223 -0.081 0.000 2.156 226 L HA -0.099 4.241 4.340 0.000 0.000 0.208 226 L C 1.991 178.823 176.870 -0.064 0.000 1.095 226 L CA 0.741 55.501 54.840 -0.135 0.000 0.770 226 L CB -0.093 41.891 42.059 -0.124 0.000 0.914 226 L HN 0.101 nan 8.230 nan 0.000 0.439 227 V N 0.275 120.227 119.914 0.063 0.000 2.392 227 V HA -0.324 3.796 4.120 0.000 0.000 0.249 227 V C 2.544 178.651 176.094 0.021 0.000 1.059 227 V CA 2.010 64.397 62.300 0.146 0.000 1.051 227 V CB -0.624 31.265 31.823 0.110 0.000 0.658 227 V HN 0.464 nan 8.190 nan 0.000 0.455 228 K N -0.052 120.336 120.400 -0.018 0.000 2.007 228 K HA -0.161 4.159 4.320 0.000 0.000 0.206 228 K C 2.240 178.807 176.600 -0.055 0.000 1.047 228 K CA 1.554 57.824 56.287 -0.030 0.000 0.937 228 K CB -0.285 32.200 32.500 -0.026 0.000 0.718 228 K HN 0.331 nan 8.250 nan 0.000 0.438 229 L N 2.074 123.247 121.223 -0.084 0.000 2.043 229 L HA -0.219 4.121 4.340 0.000 0.000 0.212 229 L C 2.430 179.225 176.870 -0.125 0.000 1.075 229 L CA 1.924 56.703 54.840 -0.102 0.000 0.752 229 L CB -0.611 41.361 42.059 -0.145 0.000 0.891 229 L HN 0.198 nan 8.230 nan 0.000 0.432 230 R N -0.989 119.377 120.500 -0.223 0.000 2.090 230 R HA -0.121 4.219 4.340 0.000 0.000 0.228 230 R C 2.074 178.301 176.300 -0.122 0.000 1.110 230 R CA 1.064 57.024 56.100 -0.233 0.000 0.973 230 R CB -0.242 29.747 30.300 -0.517 0.000 0.869 230 R HN 0.396 nan 8.270 nan 0.000 0.440 231 E N 1.419 121.564 120.200 -0.092 0.000 2.070 231 E HA -0.241 4.109 4.350 0.000 0.000 0.197 231 E C 1.784 178.365 176.600 -0.032 0.000 1.004 231 E CA 2.041 58.412 56.400 -0.049 0.000 0.805 231 E CB -0.168 29.515 29.700 -0.028 0.000 0.744 231 E HN 0.707 nan 8.360 nan 0.000 0.451 232 E N 0.297 120.480 120.200 -0.027 0.000 2.274 232 E HA -0.091 4.259 4.350 0.000 0.000 0.194 232 E C 2.083 178.685 176.600 0.003 0.000 0.996 232 E CA 0.511 56.904 56.400 -0.012 0.000 0.840 232 E CB -0.247 29.448 29.700 -0.009 0.000 0.772 232 E HN 0.231 nan 8.360 nan 0.000 0.491 233 L N 0.464 121.696 121.223 0.015 0.000 2.509 233 L HA 0.084 4.424 4.340 0.000 0.000 0.222 233 L C 2.454 179.354 176.870 0.049 0.000 1.123 233 L CA 0.234 55.102 54.840 0.047 0.000 0.856 233 L CB -0.153 41.969 42.059 0.105 0.000 0.985 233 L HN 0.076 nan 8.230 nan 0.000 0.456 234 K N 0.816 121.231 120.400 0.026 0.000 2.009 234 K HA -0.157 4.163 4.320 0.000 0.000 0.210 234 K C -0.397 176.246 176.600 0.071 0.000 1.049 234 K CA 1.639 57.949 56.287 0.038 0.000 0.929 234 K CB -0.779 31.721 32.500 0.001 0.000 0.714 234 K HN 0.225 nan 8.250 nan 0.000 0.440 235 P HA -0.162 nan 4.420 nan 0.000 0.216 235 P C 1.302 178.659 177.300 0.094 0.000 1.150 235 P CA 1.461 64.590 63.100 0.048 0.000 0.837 235 P CB -0.144 31.557 31.700 0.002 0.000 0.786 236 I N -0.536 120.070 120.570 0.060 0.000 2.394 236 I HA -0.165 4.005 4.170 0.000 0.000 0.251 236 I C 2.555 178.706 176.117 0.056 0.000 1.136 236 I CA 1.184 62.505 61.300 0.034 0.000 1.425 236 I CB -0.794 37.205 38.000 -0.002 0.000 1.079 236 I HN -0.093 nan 8.210 nan 0.000 0.425 237 A N 1.016 123.904 122.820 0.113 0.000 1.840 237 A HA -0.199 4.121 4.320 0.000 0.000 0.214 237 A C 2.245 179.940 177.584 0.184 0.000 1.198 237 A CA 1.134 53.274 52.037 0.171 0.000 0.608 237 A CB -1.039 18.061 19.000 0.166 0.000 0.839 237 A HN 0.382 nan 8.150 nan 0.000 0.443 238 F N 1.170 121.143 119.950 0.038 0.000 2.063 238 F HA -0.234 4.293 4.527 0.000 0.000 0.298 238 F C 2.543 178.360 175.800 0.028 0.000 1.109 238 F CA 1.851 59.868 58.000 0.028 0.000 1.212 238 F CB -0.372 38.636 39.000 0.013 0.000 0.973 238 F HN 0.246 nan 8.300 nan 0.000 0.480 239 A N 0.160 123.139 122.820 0.264 0.000 2.084 239 A HA -0.204 4.116 4.320 0.000 0.000 0.221 239 A C 2.100 179.700 177.584 0.027 0.000 1.161 239 A CA 1.658 53.776 52.037 0.135 0.000 0.653 239 A CB -0.690 18.378 19.000 0.112 0.000 0.802 239 A HN 0.534 nan 8.150 nan 0.000 0.457 240 R N -1.515 119.003 120.500 0.030 0.000 2.317 240 R HA 0.226 4.566 4.340 0.000 0.000 0.208 240 R C 1.039 177.370 176.300 0.053 0.000 0.914 240 R CA 0.494 56.616 56.100 0.037 0.000 1.060 240 R CB -0.011 30.305 30.300 0.027 0.000 1.015 240 R HN 0.672 nan 8.270 nan 0.000 0.498 241 G N 1.579 110.344 108.800 -0.057 0.000 2.149 241 G HA2 -0.200 3.760 3.960 0.000 0.000 0.235 241 G HA3 -0.200 3.760 3.960 0.000 0.000 0.235 241 G C -0.166 174.681 174.900 -0.089 0.000 1.018 241 G CA -0.290 44.731 45.100 -0.131 0.000 0.728 241 G HN 0.145 nan 8.290 nan 0.000 0.508 242 I N 0.334 120.884 120.570 -0.032 0.000 2.466 242 I HA 0.363 4.533 4.170 0.000 0.000 0.289 242 I C 0.212 176.335 176.117 0.010 0.000 1.026 242 I CA -1.452 59.846 61.300 -0.004 0.000 1.078 242 I CB 1.749 39.794 38.000 0.076 0.000 1.249 242 I HN 0.019 nan 8.210 nan 0.000 0.429 243 K N 5.611 126.004 120.400 -0.011 0.000 2.276 243 K HA 0.367 4.687 4.320 0.000 0.000 0.285 243 K C -0.649 175.952 176.600 0.000 0.000 1.062 243 K CA -0.753 55.547 56.287 0.022 0.000 0.918 243 K CB 1.547 34.059 32.500 0.020 0.000 1.055 243 K HN 0.274 nan 8.250 nan 0.000 0.477 244 L N 3.349 124.580 121.223 0.014 0.000 2.264 244 L HA 0.141 4.481 4.340 0.000 0.000 0.287 244 L C 0.233 177.061 176.870 -0.070 0.000 1.039 244 L CA 0.104 54.931 54.840 -0.022 0.000 0.829 244 L CB 0.860 42.930 42.059 0.018 0.000 1.211 244 L HN 0.710 nan 8.230 nan 0.000 0.427 245 S N 3.474 119.129 115.700 -0.075 0.000 2.623 245 S HA 0.381 4.851 4.470 0.000 0.000 0.278 245 S C 1.004 175.472 174.600 -0.221 0.000 1.148 245 S CA -0.263 57.869 58.200 -0.113 0.000 1.028 245 S CB 0.190 63.411 63.200 0.035 0.000 1.145 245 S HN 0.449 nan 8.310 nan 0.000 0.523 246 F N 0.221 120.126 119.950 -0.075 0.000 2.558 246 F HA 0.115 4.642 4.527 0.000 0.000 0.298 246 F C 2.482 177.961 175.800 -0.536 0.000 1.119 246 F CA 0.223 58.033 58.000 -0.318 0.000 1.451 246 F CB -0.415 38.171 39.000 -0.690 0.000 1.091 246 F HN 0.270 nan 8.300 nan 0.000 0.563 247 M N 0.293 119.840 119.600 -0.088 0.000 2.082 247 M HA -0.148 4.332 4.480 0.000 0.000 0.258 247 M C -0.452 175.874 176.300 0.043 0.000 1.069 247 M CA 1.984 57.314 55.300 0.050 0.000 1.102 247 M CB -2.319 30.377 32.600 0.160 0.000 1.336 247 M HN -0.036 nan 8.290 nan 0.000 0.404 248 P HA -0.152 nan 4.420 nan 0.000 0.216 248 P C 1.463 178.637 177.300 -0.210 0.000 1.150 248 P CA 1.406 64.394 63.100 -0.187 0.000 0.843 248 P CB -0.301 31.166 31.700 -0.388 0.000 0.787 249 F N -2.353 117.550 119.950 -0.079 0.000 2.146 249 F HA -0.125 4.402 4.527 0.000 0.000 0.298 249 F C 2.107 178.014 175.800 0.178 0.000 1.096 249 F CA 1.049 59.036 58.000 -0.021 0.000 1.275 249 F CB -1.275 37.665 39.000 -0.100 0.000 1.008 249 F HN -0.159 nan 8.300 nan 0.000 0.480 250 F N 0.241 120.433 119.950 0.403 0.000 2.146 250 F HA -0.131 4.397 4.527 0.000 0.000 0.298 250 F C 2.240 178.364 175.800 0.540 0.000 1.096 250 F CA 0.754 59.053 58.000 0.498 0.000 1.275 250 F CB -1.542 37.805 39.000 0.578 0.000 1.008 250 F HN -0.077 nan 8.300 nan 0.000 0.480 251 L N -0.394 121.150 121.223 0.536 0.000 2.017 251 L HA -0.220 4.120 4.340 0.000 0.000 0.208 251 L C 2.534 179.587 176.870 0.306 0.000 1.073 251 L CA 1.388 56.464 54.840 0.393 0.000 0.745 251 L CB -0.666 41.542 42.059 0.249 0.000 0.894 251 L HN -0.005 nan 8.230 nan 0.000 0.432 252 K N 0.516 121.036 120.400 0.199 0.000 2.063 252 K HA -0.142 4.178 4.320 0.000 0.000 0.208 252 K C 2.031 178.716 176.600 0.142 0.000 1.048 252 K CA 1.668 58.025 56.287 0.116 0.000 0.928 252 K CB -0.456 32.053 32.500 0.014 0.000 0.713 252 K HN 0.259 nan 8.250 nan 0.000 0.442 253 A N 0.284 123.238 122.820 0.223 0.000 1.898 253 A HA -0.019 4.301 4.320 0.000 0.000 0.216 253 A C 2.344 180.249 177.584 0.535 0.000 1.181 253 A CA 1.938 54.111 52.037 0.226 0.000 0.620 253 A CB -0.999 18.060 19.000 0.098 0.000 0.819 253 A HN 0.388 nan 8.150 nan 0.000 0.442 254 A N -0.493 122.766 122.820 0.732 0.000 1.883 254 A HA -0.159 4.161 4.320 0.000 0.000 0.217 254 A C 2.523 180.246 177.584 0.233 0.000 1.186 254 A CA 2.387 54.759 52.037 0.558 0.000 0.624 254 A CB -1.116 18.181 19.000 0.496 0.000 0.822 254 A HN 0.651 nan 8.150 nan 0.000 0.444 255 S N -0.387 115.418 115.700 0.175 0.000 2.359 255 S HA -0.142 4.328 4.470 0.000 0.000 0.224 255 S C 1.984 176.695 174.600 0.186 0.000 1.035 255 S CA 1.583 59.860 58.200 0.128 0.000 1.018 255 S CB -0.584 62.787 63.200 0.285 0.000 0.876 255 S HN 0.464 nan 8.310 nan 0.000 0.448 256 L N 0.936 122.259 121.223 0.166 0.000 2.081 256 L HA -0.065 4.275 4.340 0.000 0.000 0.212 256 L C 2.851 179.905 176.870 0.307 0.000 1.080 256 L CA 1.316 56.250 54.840 0.156 0.000 0.754 256 L CB -1.076 40.923 42.059 -0.101 0.000 0.893 256 L HN 0.525 nan 8.230 nan 0.000 0.433 257 G N -0.218 108.828 108.800 0.410 0.000 2.418 257 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 257 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 257 G C 1.462 176.693 174.900 0.550 0.000 1.158 257 G CA 0.307 45.735 45.100 0.548 0.000 0.771 257 G HN 0.108 nan 8.290 nan 0.000 0.545 258 L N 0.585 121.965 121.223 0.260 0.000 2.131 258 L HA 0.081 4.421 4.340 0.000 0.000 0.210 258 L C 2.904 179.815 176.870 0.067 0.000 1.092 258 L CA 0.839 55.640 54.840 -0.065 0.000 0.759 258 L CB -1.115 40.554 42.059 -0.650 0.000 0.903 258 L HN 0.212 nan 8.230 nan 0.000 0.435 259 L N -1.097 120.235 121.223 0.182 0.000 2.042 259 L HA -0.250 4.090 4.340 0.000 0.000 0.210 259 L C 2.563 179.455 176.870 0.036 0.000 1.076 259 L CA 1.050 55.989 54.840 0.165 0.000 0.749 259 L CB -0.459 41.697 42.059 0.161 0.000 0.893 259 L HN 0.307 nan 8.230 nan 0.000 0.432 260 Q N -0.861 118.936 119.800 -0.005 0.000 2.245 260 Q HA 0.032 4.372 4.340 0.000 0.000 0.201 260 Q C 0.146 175.749 176.000 -0.662 0.000 0.955 260 Q CA 1.021 56.623 55.803 -0.334 0.000 0.870 260 Q CB 0.190 28.695 28.738 -0.388 0.000 0.945 260 Q HN 0.386 nan 8.270 nan 0.000 0.461 261 F N 0.910 120.911 119.950 0.085 0.000 2.523 261 F HA 0.288 4.815 4.527 0.000 0.000 0.322 261 F C -1.612 174.172 175.800 -0.026 0.000 1.361 261 F CA -2.037 55.977 58.000 0.023 0.000 1.151 261 F CB 1.388 40.392 39.000 0.007 0.000 1.391 261 F HN -0.059 nan 8.300 nan 0.000 0.566 262 P HA -0.148 nan 4.420 nan 0.000 0.222 262 P C 1.942 179.375 177.300 0.221 0.000 1.147 262 P CA 1.150 64.348 63.100 0.163 0.000 0.790 262 P CB 0.629 32.436 31.700 0.178 0.000 0.780 263 I N -0.700 120.015 120.570 0.242 0.000 2.700 263 I HA -0.154 4.016 4.170 0.000 0.000 0.261 263 I C 1.779 177.859 176.117 -0.061 0.000 1.219 263 I CA 0.834 62.184 61.300 0.083 0.000 1.463 263 I CB -0.097 37.985 38.000 0.137 0.000 1.092 263 I HN -0.137 nan 8.210 nan 0.000 0.452 264 L N -0.061 121.118 121.223 -0.072 0.000 2.554 264 L HA -0.011 4.329 4.340 0.000 0.000 0.226 264 L C 0.708 177.564 176.870 -0.023 0.000 1.137 264 L CA 0.365 55.128 54.840 -0.128 0.000 0.863 264 L CB -0.376 41.462 42.059 -0.369 0.000 0.985 264 L HN 0.205 nan 8.230 nan 0.000 0.451 265 N N 0.784 119.460 118.700 -0.039 0.000 2.914 265 N HA 0.478 5.218 4.740 0.000 0.000 0.304 265 N C -0.665 174.860 175.510 0.024 0.000 1.727 265 N CA -0.063 52.997 53.050 0.017 0.000 0.986 265 N CB 0.540 39.004 38.487 -0.038 0.000 1.297 265 N HN 0.159 nan 8.380 nan 0.000 0.490 266 A N -0.354 122.446 122.820 -0.033 0.000 2.567 266 A HA 0.857 5.177 4.320 0.000 0.000 0.289 266 A C -0.951 176.573 177.584 -0.100 0.000 1.177 266 A CA -0.589 51.373 52.037 -0.124 0.000 0.694 266 A CB 1.350 20.142 19.000 -0.346 0.000 1.292 266 A HN 0.218 nan 8.150 nan 0.000 0.425 267 S N -1.522 114.106 115.700 -0.120 0.000 2.627 267 S HA 0.786 5.256 4.470 0.000 0.000 0.283 267 S C -0.846 173.696 174.600 -0.097 0.000 1.127 267 S CA -0.013 58.139 58.200 -0.080 0.000 0.863 267 S CB 1.803 64.980 63.200 -0.039 0.000 1.121 267 S HN 1.846 nan 8.310 nan 0.000 0.479 268 V N -0.355 119.519 119.914 -0.067 0.000 2.914 268 V HA 0.773 4.893 4.120 0.000 0.000 0.314 268 V C -0.763 175.312 176.094 -0.031 0.000 1.084 268 V CA -1.187 61.080 62.300 -0.056 0.000 0.963 268 V CB 1.612 33.401 31.823 -0.056 0.000 1.025 268 V HN 0.899 nan 8.190 nan 0.000 0.432 269 D N 0.682 121.069 120.400 -0.022 0.000 2.414 269 D HA 0.117 4.757 4.640 0.000 0.000 0.251 269 D C 1.010 177.305 176.300 -0.008 0.000 1.252 269 D CA 0.075 54.069 54.000 -0.011 0.000 0.999 269 D CB 0.601 41.398 40.800 -0.005 0.000 1.093 269 D HN 0.813 nan 8.370 nan 0.000 0.515 270 E N -0.376 119.822 120.200 -0.003 0.000 2.058 270 E HA -0.277 4.073 4.350 0.000 0.000 0.194 270 E C 1.201 177.800 176.600 -0.001 0.000 0.997 270 E CA 1.393 57.793 56.400 -0.000 0.000 0.801 270 E CB -0.166 29.535 29.700 0.002 0.000 0.746 270 E HN 0.513 nan 8.360 nan 0.000 0.450 271 N N -0.931 117.768 118.700 -0.002 0.000 2.463 271 N HA -0.015 4.725 4.740 0.000 0.000 0.181 271 N C -0.044 175.462 175.510 -0.006 0.000 1.078 271 N CA 0.388 53.436 53.050 -0.003 0.000 0.902 271 N CB 0.239 38.725 38.487 -0.002 0.000 0.970 271 N HN 0.174 nan 8.380 nan 0.000 0.451 272 C N 0.856 120.150 119.300 -0.010 0.000 4.591 272 C HA -0.137 4.323 4.460 0.000 0.000 0.308 272 C C 1.102 176.084 174.990 -0.013 0.000 1.258 272 C CA 0.108 59.117 59.018 -0.016 0.000 2.128 272 C CB -2.283 25.446 27.740 -0.018 0.000 1.231 272 C HN 0.516 nan 8.230 nan 0.000 0.742 273 Q N -0.154 119.640 119.800 -0.009 0.000 2.378 273 Q HA 0.242 4.582 4.340 0.000 0.000 0.229 273 Q C 0.372 176.371 176.000 -0.000 0.000 0.882 273 Q CA 0.680 56.481 55.803 -0.004 0.000 0.936 273 Q CB 0.386 29.123 28.738 -0.001 0.000 1.092 273 Q HN 0.902 nan 8.270 nan 0.000 0.535 274 N N 0.214 118.911 118.700 -0.004 0.000 2.249 274 N HA 0.449 5.189 4.740 0.000 0.000 0.296 274 N C -1.604 173.895 175.510 -0.018 0.000 1.051 274 N CA -0.493 52.558 53.050 0.002 0.000 0.815 274 N CB 2.703 41.196 38.487 0.009 0.000 1.487 274 N HN 0.041 nan 8.380 nan 0.000 0.475 275 I N 0.427 120.984 120.570 -0.021 0.000 2.474 275 I HA 0.498 4.668 4.170 0.000 0.000 0.294 275 I C -0.993 175.080 176.117 -0.074 0.000 1.005 275 I CA -0.308 60.932 61.300 -0.099 0.000 1.113 275 I CB 1.403 39.280 38.000 -0.206 0.000 1.289 275 I HN 0.398 nan 8.210 nan 0.000 0.436 276 T N 7.000 121.495 114.554 -0.099 0.000 2.770 276 T HA 0.385 4.736 4.350 0.000 0.000 0.297 276 T C -0.813 173.845 174.700 -0.070 0.000 0.997 276 T CA 0.002 62.091 62.100 -0.019 0.000 0.949 276 T CB -0.062 68.810 68.868 0.007 0.000 0.941 276 T HN 0.314 nan 8.240 nan 0.000 0.457 277 Y N 2.891 123.202 120.300 0.018 0.000 2.402 277 Y HA 0.299 4.849 4.550 0.000 0.000 0.333 277 Y C 1.114 177.033 175.900 0.032 0.000 1.076 277 Y CA -0.340 57.775 58.100 0.024 0.000 1.299 277 Y CB 0.570 39.041 38.460 0.019 0.000 1.197 277 Y HN 0.315 nan 8.280 nan 0.000 0.517 278 K N 2.005 122.501 120.400 0.160 0.000 2.182 278 K HA 0.608 4.928 4.320 0.000 0.000 0.262 278 K C 0.315 177.002 176.600 0.144 0.000 0.957 278 K CA -0.459 55.903 56.287 0.125 0.000 0.842 278 K CB 1.893 34.453 32.500 0.099 0.000 1.099 278 K HN 0.753 nan 8.250 nan 0.000 0.438 279 A N 2.061 124.936 122.820 0.092 0.000 1.903 279 A HA 0.027 4.347 4.320 0.000 0.000 0.213 279 A C 0.774 178.346 177.584 -0.020 0.000 1.185 279 A CA 0.718 52.779 52.037 0.041 0.000 0.628 279 A CB 0.094 19.099 19.000 0.009 0.000 0.830 279 A HN 0.590 nan 8.150 nan 0.000 0.446 280 S N 0.605 116.314 115.700 0.015 0.000 2.549 280 S HA 0.197 4.667 4.470 0.000 0.000 0.283 280 S C -0.416 174.258 174.600 0.124 0.000 1.320 280 S CA -0.150 58.052 58.200 0.003 0.000 1.058 280 S CB -0.155 63.065 63.200 0.034 0.000 0.882 280 S HN 0.565 nan 8.310 nan 0.000 0.498 281 H N 2.910 122.001 119.070 0.035 0.000 2.821 281 H HA 0.208 4.764 4.556 0.000 0.000 0.262 281 H C -0.441 174.926 175.328 0.065 0.000 1.402 281 H CA -0.803 55.269 56.048 0.040 0.000 1.293 281 H CB -0.017 29.756 29.762 0.017 0.000 1.533 281 H HN 0.369 nan 8.280 nan 0.000 0.528 282 N N 4.157 122.969 118.700 0.187 0.000 2.602 282 N HA 0.141 4.881 4.740 0.000 0.000 0.238 282 N C -0.278 175.335 175.510 0.172 0.000 1.084 282 N CA -0.075 53.061 53.050 0.143 0.000 0.952 282 N CB 0.829 39.378 38.487 0.104 0.000 1.244 282 N HN 0.528 nan 8.380 nan 0.000 0.512 283 I N 0.701 121.385 120.570 0.190 0.000 2.325 283 I HA 0.226 4.396 4.170 0.000 0.000 0.291 283 I C 1.312 177.544 176.117 0.192 0.000 1.019 283 I CA -0.762 60.689 61.300 0.251 0.000 1.302 283 I CB 0.907 39.084 38.000 0.295 0.000 1.401 283 I HN 0.275 nan 8.210 nan 0.000 0.485 284 G N 7.395 116.298 108.800 0.172 0.000 2.442 284 G HA2 0.403 4.363 3.960 0.000 0.000 0.249 284 G HA3 0.403 4.363 3.960 0.000 0.000 0.249 284 G C -0.213 174.754 174.900 0.112 0.000 1.263 284 G CA -0.418 44.748 45.100 0.110 0.000 0.846 284 G HN 0.440 nan 8.290 nan 0.000 0.555 285 I N 1.999 122.621 120.570 0.087 0.000 2.359 285 I HA 0.300 4.470 4.170 0.000 0.000 0.284 285 I C 0.823 176.974 176.117 0.056 0.000 1.018 285 I CA -1.289 60.062 61.300 0.084 0.000 1.173 285 I CB 0.610 38.658 38.000 0.079 0.000 1.326 285 I HN 0.533 nan 8.210 nan 0.000 0.462 286 A N 7.832 130.682 122.820 0.049 0.000 2.524 286 A HA 0.382 4.702 4.320 0.000 0.000 0.250 286 A C 0.058 177.663 177.584 0.034 0.000 1.078 286 A CA 0.114 52.170 52.037 0.032 0.000 0.761 286 A CB 0.183 19.194 19.000 0.019 0.000 1.012 286 A HN 0.818 nan 8.150 nan 0.000 0.500 287 M N 3.383 122.998 119.600 0.025 0.000 2.151 287 M HA 0.260 4.740 4.480 0.000 0.000 0.290 287 M C -1.097 175.214 176.300 0.018 0.000 0.965 287 M CA -0.669 54.645 55.300 0.023 0.000 0.930 287 M CB 1.455 34.065 32.600 0.016 0.000 1.560 287 M HN 0.765 nan 8.290 nan 0.000 0.438 288 D N 3.635 124.048 120.400 0.021 0.000 2.401 288 D HA 0.226 4.866 4.640 0.000 0.000 0.254 288 D C -0.471 175.838 176.300 0.015 0.000 1.192 288 D CA 0.734 54.746 54.000 0.020 0.000 0.885 288 D CB 0.840 41.654 40.800 0.022 0.000 1.147 288 D HN 0.657 nan 8.370 nan 0.000 0.478 289 T N 0.400 114.963 114.554 0.015 0.000 2.864 289 T HA 0.345 4.695 4.350 0.000 0.000 0.289 289 T C 1.024 175.734 174.700 0.018 0.000 1.082 289 T CA -0.752 61.353 62.100 0.008 0.000 1.009 289 T CB 1.374 70.235 68.868 -0.012 0.000 1.234 289 T HN 0.169 nan 8.240 nan 0.000 0.526 290 E N -0.013 120.194 120.200 0.012 0.000 2.130 290 E HA -0.169 4.181 4.350 0.000 0.000 0.196 290 E C 1.990 178.609 176.600 0.032 0.000 0.998 290 E CA 1.557 57.970 56.400 0.020 0.000 0.806 290 E CB -0.204 29.502 29.700 0.010 0.000 0.738 290 E HN 0.633 nan 8.360 nan 0.000 0.459 291 Q N -1.108 118.698 119.800 0.010 0.000 2.378 291 Q HA 0.157 4.497 4.340 0.000 0.000 0.205 291 Q C 0.605 176.641 176.000 0.060 0.000 0.954 291 Q CA 0.840 56.641 55.803 -0.004 0.000 0.901 291 Q CB 0.475 29.167 28.738 -0.077 0.000 0.981 291 Q HN 0.329 nan 8.270 nan 0.000 0.483 292 G N -0.689 108.159 108.800 0.079 0.000 2.384 292 G HA2 -0.199 3.761 3.960 0.000 0.000 0.200 292 G HA3 -0.199 3.761 3.960 0.000 0.000 0.200 292 G C -1.601 173.334 174.900 0.059 0.000 1.205 292 G CA -0.439 44.732 45.100 0.118 0.000 1.116 292 G HN 0.238 nan 8.290 nan 0.000 0.547 293 L N 0.851 122.117 121.223 0.071 0.000 2.326 293 L HA 0.850 5.190 4.340 0.000 0.000 0.278 293 L C 0.065 176.947 176.870 0.020 0.000 1.092 293 L CA -0.559 54.306 54.840 0.042 0.000 0.810 293 L CB 0.925 43.014 42.059 0.050 0.000 1.153 293 L HN 0.692 nan 8.230 nan 0.000 0.439 294 I N 5.120 125.692 120.570 0.005 0.000 2.722 294 I HA 0.329 4.500 4.170 0.000 0.000 0.295 294 I C -1.214 174.904 176.117 0.002 0.000 1.161 294 I CA -0.536 60.756 61.300 -0.013 0.000 1.032 294 I CB 2.621 40.593 38.000 -0.047 0.000 1.244 294 I HN 0.270 nan 8.210 nan 0.000 0.421 295 V N 7.305 127.222 119.914 0.004 0.000 2.313 295 V HA 0.284 4.404 4.120 0.000 0.000 0.262 295 V C -2.261 173.844 176.094 0.018 0.000 1.011 295 V CA -1.100 61.210 62.300 0.017 0.000 0.858 295 V CB 0.888 32.724 31.823 0.022 0.000 1.104 295 V HN 0.537 nan 8.190 nan 0.000 0.456 296 P HA 0.428 nan 4.420 nan 0.000 0.278 296 P C -0.986 176.337 177.300 0.038 0.000 1.266 296 P CA -0.434 62.677 63.100 0.018 0.000 0.807 296 P CB 1.352 33.056 31.700 0.005 0.000 1.094 297 N N -1.632 117.094 118.700 0.043 0.000 2.328 297 N HA 0.476 5.216 4.740 0.000 0.000 0.299 297 N C -1.284 174.259 175.510 0.055 0.000 1.179 297 N CA -1.041 52.048 53.050 0.065 0.000 0.793 297 N CB 1.137 39.671 38.487 0.079 0.000 1.366 297 N HN -0.037 nan 8.380 nan 0.000 0.493 298 V N 1.268 121.223 119.914 0.069 0.000 2.364 298 V HA 0.246 4.366 4.120 0.000 0.000 0.272 298 V C 0.080 176.212 176.094 0.063 0.000 1.036 298 V CA -0.820 61.512 62.300 0.053 0.000 0.880 298 V CB 0.563 32.420 31.823 0.056 0.000 0.991 298 V HN 0.600 nan 8.190 nan 0.000 0.460 299 K N 4.149 124.575 120.400 0.043 0.000 2.350 299 K HA 0.165 4.486 4.320 0.000 0.000 0.279 299 K C 0.494 177.118 176.600 0.040 0.000 1.027 299 K CA -0.108 56.206 56.287 0.044 0.000 0.969 299 K CB 0.096 32.611 32.500 0.025 0.000 0.954 299 K HN 0.703 nan 8.250 nan 0.000 0.474 300 N N 1.132 119.859 118.700 0.046 0.000 2.696 300 N HA -0.161 4.579 4.740 0.000 0.000 0.256 300 N C 0.690 176.214 175.510 0.023 0.000 1.031 300 N CA 0.375 53.434 53.050 0.015 0.000 0.730 300 N CB -1.137 37.346 38.487 -0.006 0.000 0.894 300 N HN 0.324 nan 8.380 nan 0.000 0.544 301 V N 0.545 120.503 119.914 0.074 0.000 2.720 301 V HA -0.254 3.866 4.120 0.000 0.000 0.256 301 V C 2.510 178.641 176.094 0.063 0.000 1.082 301 V CA 2.194 64.544 62.300 0.084 0.000 1.101 301 V CB -0.134 31.776 31.823 0.146 0.000 0.693 301 V HN 0.588 nan 8.190 nan 0.000 0.479 302 Q N 1.381 121.193 119.800 0.020 0.000 2.364 302 Q HA -0.131 4.209 4.340 0.000 0.000 0.207 302 Q C 1.687 177.667 176.000 -0.034 0.000 0.970 302 Q CA 2.014 57.798 55.803 -0.031 0.000 0.888 302 Q CB -0.497 28.069 28.738 -0.287 0.000 0.951 302 Q HN 0.822 nan 8.270 nan 0.000 0.469 303 I N -3.084 117.469 120.570 -0.029 0.000 4.082 303 I HA 0.381 4.551 4.170 0.000 0.000 0.337 303 I C 0.387 176.500 176.117 -0.007 0.000 1.352 303 I CA -0.685 60.602 61.300 -0.021 0.000 1.097 303 I CB 0.380 38.365 38.000 -0.025 0.000 1.048 303 I HN -0.164 nan 8.210 nan 0.000 0.393 304 R N 1.768 122.267 120.500 -0.002 0.000 2.720 304 R HA 0.563 4.903 4.340 0.000 0.000 0.272 304 R C -0.051 176.247 176.300 -0.004 0.000 0.991 304 R CA -0.412 55.686 56.100 -0.003 0.000 1.010 304 R CB 2.079 32.372 30.300 -0.011 0.000 1.141 304 R HN 0.347 nan 8.270 nan 0.000 0.494 305 S N 0.009 115.709 115.700 0.001 0.000 2.713 305 S HA 0.292 4.762 4.470 0.000 0.000 0.283 305 S C 1.514 176.091 174.600 -0.038 0.000 1.161 305 S CA -0.812 57.390 58.200 0.003 0.000 0.999 305 S CB 0.861 64.092 63.200 0.051 0.000 1.039 305 S HN 0.601 nan 8.310 nan 0.000 0.548 306 I N 0.093 120.617 120.570 -0.077 0.000 2.151 306 I HA -0.176 3.994 4.170 0.000 0.000 0.243 306 I C 2.218 178.243 176.117 -0.153 0.000 1.080 306 I CA 1.786 62.963 61.300 -0.205 0.000 1.339 306 I CB -0.395 37.386 38.000 -0.365 0.000 1.039 306 I HN 0.744 nan 8.210 nan 0.000 0.409 307 F N 1.854 121.710 119.950 -0.158 0.000 2.126 307 F HA -0.260 4.267 4.527 0.000 0.000 0.299 307 F C 2.381 178.128 175.800 -0.088 0.000 1.096 307 F CA 1.981 59.912 58.000 -0.115 0.000 1.255 307 F CB -0.311 38.644 39.000 -0.076 0.000 0.997 307 F HN 0.086 nan 8.300 nan 0.000 0.479 308 E N 0.183 120.252 120.200 -0.217 0.000 2.152 308 E HA -0.138 4.212 4.350 0.000 0.000 0.192 308 E C 2.319 178.764 176.600 -0.259 0.000 0.983 308 E CA 1.341 57.569 56.400 -0.286 0.000 0.818 308 E CB -0.191 29.459 29.700 -0.083 0.000 0.758 308 E HN 0.481 nan 8.360 nan 0.000 0.467 309 I N 1.320 121.775 120.570 -0.191 0.000 2.202 309 I HA -0.266 3.904 4.170 0.000 0.000 0.242 309 I C 2.549 178.556 176.117 -0.184 0.000 1.091 309 I CA 1.004 62.220 61.300 -0.140 0.000 1.368 309 I CB -0.290 37.650 38.000 -0.100 0.000 1.058 309 I HN 0.089 nan 8.210 nan 0.000 0.410 310 A N 0.228 122.893 122.820 -0.258 0.000 1.908 310 A HA -0.233 4.087 4.320 0.000 0.000 0.218 310 A C 2.375 179.790 177.584 -0.282 0.000 1.181 310 A CA 2.550 54.437 52.037 -0.250 0.000 0.627 310 A CB -1.166 17.681 19.000 -0.253 0.000 0.818 310 A HN 0.404 nan 8.150 nan 0.000 0.445 311 T N -0.601 113.688 114.554 -0.442 0.000 2.720 311 T HA -0.148 4.202 4.350 0.000 0.000 0.268 311 T C 1.916 176.491 174.700 -0.208 0.000 1.037 311 T CA 1.817 63.688 62.100 -0.382 0.000 1.144 311 T CB -0.201 68.355 68.868 -0.519 0.000 0.864 311 T HN 0.657 nan 8.240 nan 0.000 0.444 312 E N 0.783 120.879 120.200 -0.173 0.000 2.152 312 E HA 0.039 4.389 4.350 0.000 0.000 0.192 312 E C 2.062 178.620 176.600 -0.069 0.000 0.983 312 E CA 0.617 56.957 56.400 -0.100 0.000 0.818 312 E CB -0.520 29.136 29.700 -0.074 0.000 0.758 312 E HN 0.391 nan 8.360 nan 0.000 0.467 313 L N 0.600 121.779 121.223 -0.073 0.000 1.989 313 L HA -0.250 4.090 4.340 0.000 0.000 0.211 313 L C 2.191 179.036 176.870 -0.042 0.000 1.071 313 L CA 1.857 56.672 54.840 -0.041 0.000 0.749 313 L CB -0.625 41.412 42.059 -0.036 0.000 0.890 313 L HN 0.340 nan 8.230 nan 0.000 0.431 314 N N -0.564 118.097 118.700 -0.066 0.000 2.061 314 N HA -0.285 4.455 4.740 0.000 0.000 0.193 314 N C 1.942 177.422 175.510 -0.050 0.000 1.030 314 N CA 1.361 54.377 53.050 -0.058 0.000 0.856 314 N CB -0.162 38.277 38.487 -0.080 0.000 1.023 314 N HN 0.273 nan 8.380 nan 0.000 0.424 315 R N 1.218 121.683 120.500 -0.058 0.000 2.094 315 R HA -0.130 4.210 4.340 0.000 0.000 0.239 315 R C 2.295 178.575 176.300 -0.033 0.000 1.137 315 R CA 1.286 57.359 56.100 -0.046 0.000 0.943 315 R CB -0.259 30.012 30.300 -0.049 0.000 0.850 315 R HN 0.219 nan 8.270 nan 0.000 0.433 316 L N 0.189 121.395 121.223 -0.028 0.000 2.056 316 L HA -0.174 4.166 4.340 0.000 0.000 0.207 316 L C 2.631 179.491 176.870 -0.016 0.000 1.078 316 L CA 1.323 56.151 54.840 -0.019 0.000 0.749 316 L CB -0.513 41.541 42.059 -0.009 0.000 0.901 316 L HN 0.299 nan 8.230 nan 0.000 0.433 317 Q N 0.262 120.054 119.800 -0.013 0.000 2.096 317 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 317 Q C 2.217 178.210 176.000 -0.012 0.000 0.982 317 Q CA 1.815 57.614 55.803 -0.007 0.000 0.850 317 Q CB -0.140 28.596 28.738 -0.002 0.000 0.901 317 Q HN 0.398 nan 8.270 nan 0.000 0.422 318 K N 0.386 120.775 120.400 -0.018 0.000 2.001 318 K HA -0.173 4.147 4.320 0.000 0.000 0.208 318 K C 1.939 178.526 176.600 -0.021 0.000 1.048 318 K CA 0.858 57.134 56.287 -0.019 0.000 0.932 318 K CB -0.024 32.462 32.500 -0.024 0.000 0.715 318 K HN 0.028 nan 8.250 nan 0.000 0.437 319 L N 1.034 122.242 121.223 -0.024 0.000 2.042 319 L HA -0.073 4.267 4.340 0.000 0.000 0.210 319 L C 2.445 179.295 176.870 -0.033 0.000 1.076 319 L CA 2.240 57.063 54.840 -0.028 0.000 0.749 319 L CB -1.327 40.715 42.059 -0.029 0.000 0.893 319 L HN 0.472 nan 8.230 nan 0.000 0.432 320 G N -1.739 107.043 108.800 -0.030 0.000 2.422 320 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 320 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 320 G C 1.644 176.524 174.900 -0.033 0.000 1.146 320 G CA 1.069 46.148 45.100 -0.035 0.000 0.769 320 G HN 0.531 nan 8.290 nan 0.000 0.547 321 S N -0.102 115.585 115.700 -0.023 0.000 2.558 321 S HA 0.483 4.953 4.470 0.000 0.000 0.217 321 S C 2.022 176.610 174.600 -0.020 0.000 0.975 321 S CA 0.892 59.081 58.200 -0.018 0.000 0.912 321 S CB 0.284 63.479 63.200 -0.008 0.000 0.776 321 S HN 0.470 nan 8.310 nan 0.000 0.526 322 A N 0.658 123.463 122.820 -0.025 0.000 2.308 322 A HA 0.626 4.946 4.320 0.000 0.000 0.217 322 A C 1.602 179.165 177.584 -0.035 0.000 1.216 322 A CA 0.245 52.268 52.037 -0.025 0.000 0.864 322 A CB -0.967 18.020 19.000 -0.022 0.000 0.902 322 A HN 1.457 nan 8.150 nan 0.000 0.499 323 G N -0.495 108.276 108.800 -0.050 0.000 2.176 323 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 323 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 323 G C 0.401 175.255 174.900 -0.076 0.000 1.024 323 G CA 0.510 45.566 45.100 -0.075 0.000 0.755 323 G HN 0.506 nan 8.290 nan 0.000 0.507 324 Q N -0.862 118.902 119.800 -0.060 0.000 2.194 324 Q HA 0.301 4.641 4.340 0.000 0.000 0.214 324 Q C 1.439 177.408 176.000 -0.051 0.000 0.838 324 Q CA -0.216 55.557 55.803 -0.050 0.000 0.972 324 Q CB 0.812 29.530 28.738 -0.034 0.000 1.131 324 Q HN 0.648 nan 8.270 nan 0.000 0.498 325 L N 2.557 123.742 121.223 -0.063 0.000 2.543 325 L HA -0.026 4.314 4.340 0.000 0.000 0.285 325 L C 0.915 177.754 176.870 -0.051 0.000 1.236 325 L CA 0.252 55.059 54.840 -0.055 0.000 0.871 325 L CB 0.297 42.318 42.059 -0.064 0.000 1.121 325 L HN 0.113 nan 8.230 nan 0.000 0.501 326 S N 0.886 116.566 115.700 -0.032 0.000 2.687 326 S HA 0.247 4.717 4.470 0.000 0.000 0.283 326 S C 0.998 175.589 174.600 -0.015 0.000 1.170 326 S CA -0.440 57.746 58.200 -0.022 0.000 1.008 326 S CB 1.721 64.913 63.200 -0.013 0.000 1.026 326 S HN 0.651 nan 8.310 nan 0.000 0.541 327 T N 2.207 116.758 114.554 -0.004 0.000 2.592 327 T HA -0.215 4.135 4.350 0.000 0.000 0.267 327 T C 1.713 176.418 174.700 0.008 0.000 1.060 327 T CA 2.540 64.644 62.100 0.007 0.000 1.167 327 T CB -1.021 67.857 68.868 0.016 0.000 0.863 327 T HN 0.812 nan 8.240 nan 0.000 0.431 328 N N 0.747 119.452 118.700 0.007 0.000 2.272 328 N HA -0.118 4.622 4.740 0.000 0.000 0.185 328 N C 1.341 176.857 175.510 0.009 0.000 1.014 328 N CA 1.193 54.249 53.050 0.010 0.000 0.870 328 N CB -0.176 38.316 38.487 0.008 0.000 0.975 328 N HN 0.319 nan 8.380 nan 0.000 0.433 329 D N -0.572 119.830 120.400 0.003 0.000 2.269 329 D HA -0.072 4.568 4.640 0.000 0.000 0.208 329 D C 1.150 177.455 176.300 0.008 0.000 0.963 329 D CA 0.493 54.495 54.000 0.003 0.000 0.864 329 D CB 0.078 40.874 40.800 -0.007 0.000 0.936 329 D HN 0.268 nan 8.370 nan 0.000 0.505 330 L N 0.418 121.644 121.223 0.006 0.000 2.529 330 L HA 0.231 4.571 4.340 0.000 0.000 0.223 330 L C 0.901 177.785 176.870 0.022 0.000 1.113 330 L CA 0.276 55.122 54.840 0.009 0.000 0.861 330 L CB -0.439 41.619 42.059 -0.001 0.000 1.012 330 L HN 0.025 nan 8.230 nan 0.000 0.461 331 I N -4.584 116.001 120.570 0.025 0.000 2.947 331 I HA 0.758 4.928 4.170 0.000 0.000 0.314 331 I C 1.302 177.441 176.117 0.036 0.000 1.028 331 I CA -0.317 61.001 61.300 0.030 0.000 1.077 331 I CB 1.165 39.182 38.000 0.028 0.000 1.274 331 I HN 0.065 nan 8.210 nan 0.000 0.485 332 G N 1.434 110.257 108.800 0.039 0.000 2.162 332 G HA2 -0.173 3.787 3.960 0.000 0.000 0.260 332 G HA3 -0.173 3.787 3.960 0.000 0.000 0.260 332 G C 0.604 175.540 174.900 0.059 0.000 0.976 332 G CA -0.032 45.095 45.100 0.045 0.000 0.655 332 G HN 1.377 nan 8.290 nan 0.000 0.533 333 G N -0.363 108.473 108.800 0.061 0.000 2.391 333 G HA2 0.480 4.440 3.960 0.000 0.000 0.234 333 G HA3 0.480 4.440 3.960 0.000 0.000 0.234 333 G C 1.061 176.017 174.900 0.092 0.000 1.284 333 G CA 1.179 46.326 45.100 0.080 0.000 0.873 333 G HN 1.407 nan 8.290 nan 0.000 0.549 334 T N -1.282 113.354 114.554 0.137 0.000 3.004 334 T HA 0.434 4.784 4.350 0.000 0.000 0.266 334 T C -0.024 174.816 174.700 0.234 0.000 0.986 334 T CA -0.113 62.078 62.100 0.152 0.000 0.902 334 T CB 0.129 69.091 68.868 0.156 0.000 1.118 334 T HN 0.720 nan 8.240 nan 0.000 0.522 335 F N 0.582 120.548 119.950 0.026 0.000 2.793 335 F HA 0.501 5.028 4.527 0.000 0.000 0.316 335 F C -2.112 173.722 175.800 0.056 0.000 1.147 335 F CA -0.381 57.630 58.000 0.019 0.000 0.930 335 F CB 1.300 40.299 39.000 -0.001 0.000 1.277 335 F HN -0.036 nan 8.300 nan 0.000 0.443 336 T N 4.932 119.228 114.554 -0.430 0.000 2.952 336 T HA 0.633 4.984 4.350 0.000 0.000 0.305 336 T C -1.392 173.228 174.700 -0.133 0.000 1.064 336 T CA -0.615 61.404 62.100 -0.135 0.000 1.008 336 T CB 1.801 70.599 68.868 -0.117 0.000 1.078 336 T HN 0.542 nan 8.240 nan 0.000 0.459 337 L N 2.034 123.301 121.223 0.072 0.000 2.322 337 L HA 0.685 5.025 4.340 0.000 0.000 0.281 337 L C 0.073 176.967 176.870 0.041 0.000 1.014 337 L CA -0.850 54.036 54.840 0.077 0.000 0.815 337 L CB 1.975 44.172 42.059 0.229 0.000 1.247 337 L HN 0.574 nan 8.230 nan 0.000 0.421 338 S N 2.237 117.925 115.700 -0.020 0.000 2.601 338 S HA 0.217 4.688 4.470 0.000 0.000 0.312 338 S C -0.132 174.467 174.600 -0.002 0.000 1.107 338 S CA -0.667 57.528 58.200 -0.010 0.000 1.129 338 S CB 0.217 63.392 63.200 -0.042 0.000 0.982 338 S HN 0.589 nan 8.310 nan 0.000 0.469 339 N N 4.946 123.680 118.700 0.058 0.000 3.178 339 N HA 0.103 4.843 4.740 0.000 0.000 0.300 339 N C 0.783 176.320 175.510 0.045 0.000 1.242 339 N CA -0.321 52.779 53.050 0.084 0.000 1.192 339 N CB -0.221 38.367 38.487 0.170 0.000 1.463 339 N HN 0.659 nan 8.380 nan 0.000 0.539 340 I N 0.929 121.500 120.570 0.001 0.000 2.493 340 I HA 0.053 4.223 4.170 0.000 0.000 0.254 340 I C 1.941 178.055 176.117 -0.005 0.000 1.160 340 I CA 0.826 62.122 61.300 -0.007 0.000 1.445 340 I CB -0.575 37.408 38.000 -0.028 0.000 1.086 340 I HN 0.465 nan 8.210 nan 0.000 0.433 341 G N -0.415 108.378 108.800 -0.012 0.000 2.527 341 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 341 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 341 G C 1.660 176.569 174.900 0.015 0.000 1.117 341 G CA 0.950 46.040 45.100 -0.016 0.000 0.759 341 G HN 0.572 nan 8.290 nan 0.000 0.556 342 S N -0.370 115.357 115.700 0.046 0.000 2.507 342 S HA 0.106 4.576 4.470 0.000 0.000 0.235 342 S C 1.942 176.563 174.600 0.034 0.000 0.988 342 S CA 0.801 59.036 58.200 0.058 0.000 0.944 342 S CB -0.178 63.070 63.200 0.080 0.000 0.762 342 S HN 0.415 nan 8.310 nan 0.000 0.526 343 I N -0.145 120.435 120.570 0.017 0.000 3.812 343 I HA 0.447 4.617 4.170 0.000 0.000 0.292 343 I C 1.297 177.411 176.117 -0.005 0.000 1.206 343 I CA 0.316 61.621 61.300 0.008 0.000 1.370 343 I CB 0.693 38.697 38.000 0.006 0.000 1.328 343 I HN 0.497 nan 8.210 nan 0.000 0.453 344 G N -0.156 108.634 108.800 -0.016 0.000 2.320 344 G HA2 0.492 4.452 3.960 0.000 0.000 0.296 344 G HA3 0.492 4.452 3.960 0.000 0.000 0.296 344 G C -0.837 174.034 174.900 -0.047 0.000 1.306 344 G CA -0.029 45.053 45.100 -0.030 0.000 0.836 344 G HN 0.526 nan 8.290 nan 0.000 0.517 345 G N -2.343 106.419 108.800 -0.062 0.000 2.555 345 G HA2 0.513 4.474 3.960 0.000 0.000 0.686 345 G HA3 0.513 4.474 3.960 0.000 0.000 0.686 345 G C 0.342 175.162 174.900 -0.133 0.000 1.275 345 G CA 0.668 45.719 45.100 -0.082 0.000 0.871 345 G HN 2.145 nan 8.290 nan 0.000 0.603 346 T N -2.364 112.087 114.554 -0.173 0.000 3.330 346 T HA 0.542 4.892 4.350 0.000 0.000 0.185 346 T C 0.818 175.278 174.700 -0.400 0.000 0.874 346 T CA 0.540 62.436 62.100 -0.340 0.000 1.268 346 T CB 0.153 68.793 68.868 -0.380 0.000 1.866 346 T HN 0.775 nan 8.240 nan 0.000 0.395 347 Y N 2.003 122.244 120.300 -0.098 0.000 2.326 347 Y HA 0.743 5.293 4.550 0.000 0.000 0.324 347 Y C 0.652 176.486 175.900 -0.109 0.000 1.291 347 Y CA -0.505 57.524 58.100 -0.118 0.000 1.348 347 Y CB 0.741 39.132 38.460 -0.116 0.000 1.294 347 Y HN 0.863 nan 8.280 nan 0.000 0.525 348 A N 1.177 124.047 122.820 0.083 0.000 2.602 348 A HA 0.668 4.988 4.320 0.000 0.000 0.290 348 A C -1.500 176.066 177.584 -0.030 0.000 1.114 348 A CA -0.967 51.068 52.037 -0.005 0.000 0.683 348 A CB 2.020 20.991 19.000 -0.047 0.000 1.281 348 A HN 0.503 nan 8.150 nan 0.000 0.416 349 K N 2.041 122.416 120.400 -0.042 0.000 2.579 349 K HA 0.391 4.711 4.320 0.000 0.000 0.225 349 K C -2.756 173.819 176.600 -0.041 0.000 0.992 349 K CA -1.420 54.838 56.287 -0.047 0.000 1.018 349 K CB 1.108 33.571 32.500 -0.061 0.000 1.249 349 K HN 0.643 nan 8.250 nan 0.000 0.489 350 P HA 0.194 nan 4.420 nan 0.000 0.278 350 P C -0.397 176.931 177.300 0.047 0.000 1.238 350 P CA -0.558 62.533 63.100 -0.016 0.000 0.794 350 P CB 1.351 33.025 31.700 -0.044 0.000 0.955 351 V N 4.192 124.131 119.914 0.042 0.000 2.407 351 V HA 0.196 4.316 4.120 0.000 0.000 0.278 351 V C 0.994 177.191 176.094 0.172 0.000 1.037 351 V CA -0.716 61.662 62.300 0.129 0.000 0.900 351 V CB 0.733 32.568 31.823 0.020 0.000 0.983 351 V HN 0.432 nan 8.190 nan 0.000 0.459 352 I N 5.383 126.131 120.570 0.297 0.000 2.752 352 I HA 0.043 4.213 4.170 0.000 0.000 0.287 352 I C 0.047 176.193 176.117 0.048 0.000 1.188 352 I CA 0.310 61.642 61.300 0.054 0.000 1.427 352 I CB 0.330 38.268 38.000 -0.104 0.000 1.365 352 I HN 0.394 nan 8.210 nan 0.000 0.585 353 L N 8.223 129.447 121.223 0.001 0.000 2.261 353 L HA 0.376 4.716 4.340 0.000 0.000 0.289 353 L C -2.252 174.621 176.870 0.004 0.000 1.059 353 L CA -1.957 52.891 54.840 0.012 0.000 0.816 353 L CB 0.130 42.194 42.059 0.008 0.000 1.191 353 L HN 0.292 nan 8.230 nan 0.000 0.431 354 P HA 0.079 nan 4.420 nan 0.000 0.269 354 P C -1.982 175.325 177.300 0.012 0.000 1.209 354 P CA -0.858 62.247 63.100 0.009 0.000 0.776 354 P CB 0.109 31.820 31.700 0.018 0.000 0.876 355 P HA 0.142 nan 4.420 nan 0.000 0.261 355 P C -0.102 177.191 177.300 -0.011 0.000 1.352 355 P CA 0.096 63.195 63.100 -0.001 0.000 0.891 355 P CB 0.391 32.092 31.700 0.001 0.000 1.383 356 E N 0.254 120.449 120.200 -0.008 0.000 2.461 356 E HA 0.039 4.389 4.350 0.000 0.000 0.263 356 E C 0.948 177.518 176.600 -0.051 0.000 1.143 356 E CA 0.249 56.638 56.400 -0.018 0.000 0.994 356 E CB 0.706 30.393 29.700 -0.021 0.000 0.973 356 E HN -0.020 nan 8.360 nan 0.000 0.457 357 V N -2.339 117.539 119.914 -0.059 0.000 3.276 357 V HA 0.661 4.781 4.120 0.000 0.000 0.319 357 V C -0.013 176.012 176.094 -0.115 0.000 1.427 357 V CA 0.275 62.521 62.300 -0.090 0.000 1.102 357 V CB -0.038 31.733 31.823 -0.087 0.000 1.020 357 V HN 0.571 nan 8.190 nan 0.000 0.456 358 A N 0.203 122.934 122.820 -0.149 0.000 2.608 358 A HA 0.882 5.202 4.320 0.000 0.000 0.292 358 A C -1.567 175.780 177.584 -0.395 0.000 1.066 358 A CA -0.332 51.582 52.037 -0.204 0.000 0.676 358 A CB 2.028 20.946 19.000 -0.137 0.000 1.277 358 A HN 0.786 nan 8.150 nan 0.000 0.413 359 I N 0.096 120.503 120.570 -0.272 0.000 2.842 359 I HA 0.696 4.866 4.170 0.000 0.000 0.297 359 I C -0.282 175.805 176.117 -0.050 0.000 1.380 359 I CA -0.294 60.833 61.300 -0.288 0.000 1.018 359 I CB 2.241 40.139 38.000 -0.169 0.000 1.311 359 I HN 1.099 nan 8.210 nan 0.000 0.439 360 G N 4.887 113.586 108.800 -0.168 0.000 2.513 360 G HA2 0.796 4.756 3.960 0.000 0.000 0.317 360 G HA3 0.796 4.756 3.960 0.000 0.000 0.317 360 G C -1.530 173.098 174.900 -0.454 0.000 1.277 360 G CA -0.481 44.275 45.100 -0.573 0.000 0.955 360 G HN 0.818 nan 8.290 nan 0.000 0.484 361 A N 1.647 124.191 122.820 -0.461 0.000 2.337 361 A HA 0.839 5.159 4.320 0.000 0.000 0.329 361 A C -0.552 176.825 177.584 -0.345 0.000 1.146 361 A CA -0.572 51.289 52.037 -0.293 0.000 0.800 361 A CB 1.059 19.947 19.000 -0.185 0.000 1.220 361 A HN 0.684 nan 8.150 nan 0.000 0.472 362 L N 2.294 123.379 121.223 -0.230 0.000 2.322 362 L HA 0.636 4.976 4.340 0.000 0.000 0.281 362 L C 0.951 177.735 176.870 -0.143 0.000 1.014 362 L CA -0.550 54.163 54.840 -0.212 0.000 0.815 362 L CB 1.825 43.789 42.059 -0.159 0.000 1.247 362 L HN 0.837 nan 8.230 nan 0.000 0.421 363 G N 1.091 109.785 108.800 -0.177 0.000 2.543 363 G HA2 0.412 4.372 3.960 0.000 0.000 0.290 363 G HA3 0.412 4.372 3.960 0.000 0.000 0.290 363 G C -0.421 174.405 174.900 -0.124 0.000 1.310 363 G CA -0.402 44.601 45.100 -0.161 0.000 1.025 363 G HN 0.450 nan 8.290 nan 0.000 0.502 364 T N 0.813 115.298 114.554 -0.116 0.000 2.851 364 T HA 0.243 4.593 4.350 0.000 0.000 0.298 364 T C 0.680 175.307 174.700 -0.121 0.000 0.977 364 T CA 0.121 62.165 62.100 -0.093 0.000 1.126 364 T CB 0.527 69.352 68.868 -0.072 0.000 0.916 364 T HN 0.243 nan 8.240 nan 0.000 0.529 365 I N 4.931 125.423 120.570 -0.130 0.000 2.587 365 I HA 0.166 4.336 4.170 0.000 0.000 0.284 365 I C 0.755 176.805 176.117 -0.113 0.000 1.134 365 I CA 0.162 61.371 61.300 -0.153 0.000 1.410 365 I CB -0.052 37.805 38.000 -0.238 0.000 1.392 365 I HN 0.592 nan 8.210 nan 0.000 0.545 366 K N 5.233 125.569 120.400 -0.106 0.000 2.480 366 K HA 0.865 5.185 4.320 0.000 0.000 0.258 366 K C -1.191 175.362 176.600 -0.077 0.000 0.990 366 K CA -1.098 55.139 56.287 -0.083 0.000 0.857 366 K CB 1.808 34.261 32.500 -0.078 0.000 1.384 366 K HN 0.424 nan 8.250 nan 0.000 0.446 367 A N 2.670 125.453 122.820 -0.062 0.000 2.302 367 A HA 0.528 4.848 4.320 0.000 0.000 0.295 367 A C -0.653 176.893 177.584 -0.063 0.000 1.235 367 A CA -0.654 51.348 52.037 -0.058 0.000 0.876 367 A CB -0.263 18.710 19.000 -0.045 0.000 1.133 367 A HN 0.600 nan 8.150 nan 0.000 0.533 368 L N 3.496 124.677 121.223 -0.070 0.000 2.370 368 L HA 0.449 4.789 4.340 0.000 0.000 0.266 368 L C -2.473 174.342 176.870 -0.092 0.000 1.002 368 L CA -2.427 52.365 54.840 -0.079 0.000 0.818 368 L CB 2.586 44.597 42.059 -0.081 0.000 1.325 368 L HN 0.391 nan 8.230 nan 0.000 0.418 369 P HA 0.163 nan 4.420 nan 0.000 0.263 369 P C -0.996 176.179 177.300 -0.209 0.000 1.195 369 P CA -0.014 62.991 63.100 -0.157 0.000 0.762 369 P CB 0.475 32.072 31.700 -0.172 0.000 0.799 370 R N 2.274 122.643 120.500 -0.218 0.000 2.774 370 R HA 0.503 4.843 4.340 0.000 0.000 0.272 370 R C -0.642 175.526 176.300 -0.220 0.000 1.000 370 R CA -0.873 55.095 56.100 -0.220 0.000 0.906 370 R CB 0.887 31.134 30.300 -0.088 0.000 1.227 370 R HN 0.270 nan 8.270 nan 0.000 0.468 371 F N 1.729 121.675 119.950 -0.006 0.000 2.384 371 F HA 0.243 4.770 4.527 0.000 0.000 0.338 371 F C 1.405 177.203 175.800 -0.004 0.000 1.103 371 F CA -0.373 57.625 58.000 -0.004 0.000 1.157 371 F CB 0.682 39.681 39.000 -0.001 0.000 1.167 371 F HN 0.480 nan 8.300 nan 0.000 0.529 372 N N 0.841 119.674 118.700 0.222 0.000 2.593 372 N HA 0.125 4.865 4.740 0.000 0.000 0.304 372 N C 0.423 175.989 175.510 0.093 0.000 1.296 372 N CA -0.437 52.683 53.050 0.117 0.000 0.950 372 N CB 0.068 38.600 38.487 0.074 0.000 1.127 372 N HN 0.562 nan 8.380 nan 0.000 0.587 373 E N -0.565 119.668 120.200 0.054 0.000 2.401 373 E HA -0.085 4.265 4.350 0.000 0.000 0.199 373 E C 0.607 177.217 176.600 0.016 0.000 1.023 373 E CA 0.824 57.243 56.400 0.032 0.000 0.859 373 E CB -0.013 29.703 29.700 0.026 0.000 0.780 373 E HN 0.539 nan 8.360 nan 0.000 0.523 374 K N -0.944 119.471 120.400 0.024 0.000 2.354 374 K HA 0.119 4.439 4.320 0.000 0.000 0.194 374 K C 1.138 177.728 176.600 -0.018 0.000 1.045 374 K CA 0.566 56.857 56.287 0.007 0.000 1.026 374 K CB 1.081 33.592 32.500 0.018 0.000 0.866 374 K HN 0.143 nan 8.250 nan 0.000 0.530 375 G N 2.184 110.977 108.800 -0.012 0.000 2.144 375 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 375 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 375 G C -0.421 174.550 174.900 0.118 0.000 0.988 375 G CA -0.223 44.812 45.100 -0.109 0.000 0.659 375 G HN 0.321 nan 8.290 nan 0.000 0.522 376 E N -0.508 119.806 120.200 0.190 0.000 2.283 376 E HA 0.546 4.896 4.350 0.000 0.000 0.267 376 E C 0.222 176.987 176.600 0.276 0.000 1.045 376 E CA -0.764 55.763 56.400 0.211 0.000 0.884 376 E CB 2.027 31.790 29.700 0.104 0.000 1.106 376 E HN 0.088 nan 8.360 nan 0.000 0.408 377 V N 2.374 122.379 119.914 0.151 0.000 2.461 377 V HA 0.143 4.263 4.120 0.000 0.000 0.275 377 V C -0.211 175.869 176.094 -0.024 0.000 1.047 377 V CA -0.418 61.870 62.300 -0.021 0.000 0.955 377 V CB 0.569 32.335 31.823 -0.095 0.000 0.988 377 V HN 0.775 nan 8.190 nan 0.000 0.471 378 C N 4.320 123.590 119.300 -0.049 0.000 2.667 378 C HA 0.460 4.920 4.460 0.000 0.000 0.323 378 C C 0.300 175.259 174.990 -0.052 0.000 1.214 378 C CA -1.292 57.708 59.018 -0.030 0.000 1.721 378 C CB 1.864 29.599 27.740 -0.007 0.000 2.275 378 C HN 0.872 nan 8.230 nan 0.000 0.491 379 K N 1.629 122.006 120.400 -0.038 0.000 2.349 379 K HA 0.521 4.841 4.320 0.000 0.000 0.288 379 K C -0.446 176.130 176.600 -0.041 0.000 1.058 379 K CA 0.155 56.416 56.287 -0.042 0.000 0.953 379 K CB 0.353 32.833 32.500 -0.032 0.000 0.997 379 K HN 0.845 nan 8.250 nan 0.000 0.477 380 A N 4.572 127.362 122.820 -0.051 0.000 2.356 380 A HA 0.263 4.583 4.320 0.000 0.000 0.310 380 A C -1.033 176.518 177.584 -0.056 0.000 1.075 380 A CA -0.865 51.143 52.037 -0.049 0.000 0.746 380 A CB 1.308 20.279 19.000 -0.049 0.000 1.221 380 A HN 0.645 nan 8.150 nan 0.000 0.443 381 Q N 2.408 122.176 119.800 -0.054 0.000 2.348 381 Q HA 0.230 4.570 4.340 0.000 0.000 0.251 381 Q C -0.440 175.510 176.000 -0.082 0.000 1.113 381 Q CA 0.257 56.019 55.803 -0.068 0.000 0.902 381 Q CB 0.512 29.213 28.738 -0.061 0.000 1.333 381 Q HN 0.548 nan 8.270 nan 0.000 0.457 382 I N 2.902 123.418 120.570 -0.091 0.000 2.377 382 I HA 0.415 4.585 4.170 0.000 0.000 0.293 382 I C 0.136 176.179 176.117 -0.124 0.000 0.987 382 I CA -0.529 60.713 61.300 -0.097 0.000 1.185 382 I CB 1.275 39.221 38.000 -0.091 0.000 1.341 382 I HN 0.468 nan 8.210 nan 0.000 0.455 383 M N 5.854 125.380 119.600 -0.123 0.000 2.393 383 M HA 0.415 4.895 4.480 0.000 0.000 0.316 383 M C -0.986 175.220 176.300 -0.157 0.000 1.087 383 M CA -0.523 54.687 55.300 -0.151 0.000 0.937 383 M CB 2.000 34.513 32.600 -0.145 0.000 1.668 383 M HN 0.510 nan 8.290 nan 0.000 0.438 384 N N 1.794 120.343 118.700 -0.251 0.000 2.498 384 N HA 0.501 5.241 4.740 0.000 0.000 0.287 384 N C -1.316 174.062 175.510 -0.219 0.000 1.097 384 N CA -0.577 52.289 53.050 -0.307 0.000 0.973 384 N CB 2.292 40.302 38.487 -0.795 0.000 1.153 384 N HN 0.339 nan 8.380 nan 0.000 0.472 385 V N 1.079 120.917 119.914 -0.126 0.000 2.555 385 V HA 0.579 4.699 4.120 0.000 0.000 0.302 385 V C -0.955 174.968 176.094 -0.285 0.000 1.038 385 V CA -0.328 61.791 62.300 -0.300 0.000 0.887 385 V CB 1.735 33.346 31.823 -0.354 0.000 0.991 385 V HN 0.703 nan 8.190 nan 0.000 0.434 386 S N 6.062 121.497 115.700 -0.442 0.000 2.596 386 S HA 0.580 5.050 4.470 0.000 0.000 0.318 386 S C -1.360 172.975 174.600 -0.440 0.000 1.097 386 S CA -0.390 57.634 58.200 -0.294 0.000 1.080 386 S CB 0.895 64.022 63.200 -0.122 0.000 0.991 386 S HN 0.714 nan 8.310 nan 0.000 0.471 387 W N 1.614 122.921 121.300 0.012 0.000 2.496 387 W HA 0.613 5.273 4.660 0.000 0.000 0.327 387 W C 0.238 176.749 176.519 -0.014 0.000 1.086 387 W CA -0.579 56.770 57.345 0.007 0.000 1.222 387 W CB 1.124 30.645 29.460 0.102 0.000 1.304 387 W HN 0.379 nan 8.180 nan 0.000 0.547 388 S N 1.566 117.384 115.700 0.196 0.000 2.482 388 S HA 0.877 5.347 4.470 0.000 0.000 0.303 388 S C -0.545 174.094 174.600 0.066 0.000 1.091 388 S CA -0.718 57.557 58.200 0.125 0.000 1.057 388 S CB 1.485 64.780 63.200 0.159 0.000 1.031 388 S HN 0.549 nan 8.310 nan 0.000 0.485 389 A N 1.478 124.332 122.820 0.057 0.000 2.469 389 A HA 0.675 4.995 4.320 0.000 0.000 0.299 389 A C -1.246 176.296 177.584 -0.070 0.000 1.098 389 A CA -0.720 51.307 52.037 -0.016 0.000 0.737 389 A CB 1.054 20.069 19.000 0.026 0.000 1.312 389 A HN 0.645 nan 8.150 nan 0.000 0.414 390 D N 0.143 120.485 120.400 -0.096 0.000 2.352 390 D HA 0.111 4.751 4.640 0.000 0.000 0.245 390 D C 0.516 176.838 176.300 0.038 0.000 1.224 390 D CA 0.139 54.096 54.000 -0.072 0.000 0.879 390 D CB 0.319 41.065 40.800 -0.090 0.000 1.057 390 D HN 0.560 nan 8.370 nan 0.000 0.491 391 H N 4.365 123.418 119.070 -0.028 0.000 2.545 391 H HA 0.063 4.619 4.556 0.000 0.000 0.282 391 H C 1.424 176.718 175.328 -0.056 0.000 1.020 391 H CA 0.852 56.874 56.048 -0.042 0.000 1.243 391 H CB 0.389 30.166 29.762 0.026 0.000 1.377 391 H HN 0.455 nan 8.280 nan 0.000 0.581 392 R N -0.328 120.196 120.500 0.040 0.000 2.120 392 R HA -0.071 4.269 4.340 0.000 0.000 0.234 392 R C 1.635 177.913 176.300 -0.037 0.000 1.123 392 R CA 1.868 57.953 56.100 -0.026 0.000 0.975 392 R CB 0.046 30.335 30.300 -0.018 0.000 0.866 392 R HN 0.440 nan 8.270 nan 0.000 0.446 393 I N -2.879 117.677 120.570 -0.024 0.000 4.471 393 I HA 0.232 4.402 4.170 0.000 0.000 0.326 393 I C 0.015 176.115 176.117 -0.029 0.000 1.300 393 I CA -0.223 61.056 61.300 -0.035 0.000 1.237 393 I CB 0.555 38.521 38.000 -0.057 0.000 1.195 393 I HN -0.202 nan 8.210 nan 0.000 0.427 394 I N 3.631 124.191 120.570 -0.015 0.000 2.359 394 I HA 0.330 4.500 4.170 0.000 0.000 0.294 394 I C -0.597 175.494 176.117 -0.043 0.000 0.987 394 I CA -0.509 60.760 61.300 -0.052 0.000 1.225 394 I CB 0.895 38.840 38.000 -0.092 0.000 1.366 394 I HN 0.218 nan 8.210 nan 0.000 0.466 395 D N 3.596 123.931 120.400 -0.109 0.000 2.437 395 D HA 0.352 4.992 4.640 0.000 0.000 0.259 395 D C 1.166 177.215 176.300 -0.418 0.000 1.118 395 D CA -0.615 53.283 54.000 -0.169 0.000 1.017 395 D CB 0.952 41.695 40.800 -0.095 0.000 1.120 395 D HN 0.555 nan 8.370 nan 0.000 0.541 396 G N -0.785 107.676 108.800 -0.565 0.000 2.421 396 G HA2 -0.033 3.927 3.960 0.000 0.000 0.217 396 G HA3 -0.033 3.927 3.960 0.000 0.000 0.217 396 G C 1.406 176.135 174.900 -0.284 0.000 1.143 396 G CA 0.750 45.473 45.100 -0.628 0.000 0.784 396 G HN 0.635 nan 8.290 nan 0.000 0.541 397 A N 0.414 123.114 122.820 -0.200 0.000 1.933 397 A HA 0.005 4.325 4.320 0.000 0.000 0.218 397 A C 2.505 179.945 177.584 -0.240 0.000 1.175 397 A CA 2.363 54.306 52.037 -0.156 0.000 0.628 397 A CB -0.822 18.131 19.000 -0.078 0.000 0.814 397 A HN 0.281 nan 8.150 nan 0.000 0.444 398 T N -0.629 113.776 114.554 -0.248 0.000 2.643 398 T HA -0.151 4.199 4.350 0.000 0.000 0.264 398 T C 1.971 176.375 174.700 -0.493 0.000 1.045 398 T CA 1.799 63.703 62.100 -0.326 0.000 1.155 398 T CB -0.745 68.017 68.868 -0.177 0.000 0.863 398 T HN 0.410 nan 8.240 nan 0.000 0.420 399 V N 0.895 120.567 119.914 -0.403 0.000 2.392 399 V HA -0.175 3.945 4.120 0.000 0.000 0.249 399 V C 2.501 178.226 176.094 -0.615 0.000 1.059 399 V CA 2.679 64.722 62.300 -0.429 0.000 1.051 399 V CB -0.805 30.881 31.823 -0.229 0.000 0.658 399 V HN 0.521 nan 8.190 nan 0.000 0.455 400 S N -0.435 114.827 115.700 -0.730 0.000 2.368 400 S HA -0.175 4.295 4.470 0.000 0.000 0.224 400 S C 2.147 176.508 174.600 -0.398 0.000 1.029 400 S CA 1.720 59.443 58.200 -0.794 0.000 0.988 400 S CB -0.423 62.470 63.200 -0.512 0.000 0.838 400 S HN 0.718 nan 8.310 nan 0.000 0.462 401 R N -0.711 119.544 120.500 -0.408 0.000 2.115 401 R HA -0.042 4.298 4.340 0.000 0.000 0.230 401 R C 2.097 178.096 176.300 -0.502 0.000 1.111 401 R CA 1.541 57.425 56.100 -0.361 0.000 0.976 401 R CB -0.417 29.689 30.300 -0.323 0.000 0.870 401 R HN 0.597 nan 8.270 nan 0.000 0.445 402 F N 0.592 119.960 119.950 -0.971 0.000 2.163 402 F HA -0.096 4.431 4.527 0.000 0.000 0.297 402 F C 2.437 178.062 175.800 -0.291 0.000 1.094 402 F CA 1.427 59.000 58.000 -0.711 0.000 1.290 402 F CB -0.512 38.025 39.000 -0.772 0.000 1.017 402 F HN -0.172 nan 8.300 nan 0.000 0.483 403 S N 0.567 115.977 115.700 -0.484 0.000 2.368 403 S HA -0.198 4.272 4.470 0.000 0.000 0.225 403 S C 1.905 176.521 174.600 0.027 0.000 1.030 403 S CA 1.622 59.669 58.200 -0.254 0.000 0.999 403 S CB -0.583 62.677 63.200 0.099 0.000 0.844 403 S HN 0.511 nan 8.310 nan 0.000 0.459 404 N N 1.322 120.018 118.700 -0.006 0.000 2.149 404 N HA -0.083 4.658 4.740 0.000 0.000 0.188 404 N C 1.583 177.101 175.510 0.013 0.000 1.019 404 N CA 1.040 54.122 53.050 0.052 0.000 0.857 404 N CB -0.663 37.849 38.487 0.042 0.000 0.997 404 N HN 0.352 nan 8.380 nan 0.000 0.426 405 L N -0.394 120.808 121.223 -0.035 0.000 2.044 405 L HA -0.010 4.330 4.340 0.000 0.000 0.205 405 L C 2.137 178.954 176.870 -0.088 0.000 1.075 405 L CA 1.334 56.131 54.840 -0.072 0.000 0.747 405 L CB -1.010 41.100 42.059 0.085 0.000 0.903 405 L HN 0.231 nan 8.230 nan 0.000 0.435 406 W N 1.092 122.249 121.300 -0.238 0.000 2.304 406 W HA -0.308 4.352 4.660 0.000 0.000 0.315 406 W C 2.668 179.233 176.519 0.076 0.000 1.233 406 W CA 2.843 60.155 57.345 -0.055 0.000 1.261 406 W CB -0.215 29.068 29.460 -0.293 0.000 1.150 406 W HN 0.132 nan 8.180 nan 0.000 0.494 407 K N 0.113 120.611 120.400 0.163 0.000 2.148 407 K HA -0.164 4.156 4.320 0.000 0.000 0.204 407 K C 2.231 178.768 176.600 -0.105 0.000 1.050 407 K CA 1.796 58.085 56.287 0.005 0.000 0.942 407 K CB -0.425 32.187 32.500 0.185 0.000 0.724 407 K HN 0.308 nan 8.250 nan 0.000 0.446 408 S N -0.453 115.173 115.700 -0.123 0.000 2.406 408 S HA -0.121 4.349 4.470 0.000 0.000 0.228 408 S C 1.836 176.284 174.600 -0.253 0.000 1.020 408 S CA 0.473 58.558 58.200 -0.193 0.000 0.965 408 S CB -0.561 62.569 63.200 -0.116 0.000 0.798 408 S HN 0.264 nan 8.310 nan 0.000 0.488 409 Y N 2.098 122.361 120.300 -0.061 0.000 2.256 409 Y HA 0.091 4.641 4.550 0.000 0.000 0.288 409 Y C 2.198 178.008 175.900 -0.150 0.000 1.155 409 Y CA 0.435 58.499 58.100 -0.060 0.000 1.203 409 Y CB -0.608 37.846 38.460 -0.010 0.000 0.980 409 Y HN 0.260 nan 8.280 nan 0.000 0.530 410 L N -1.018 120.151 121.223 -0.090 0.000 2.168 410 L HA -0.064 4.276 4.340 0.000 0.000 0.203 410 L C 2.137 178.922 176.870 -0.143 0.000 1.078 410 L CA 0.883 55.637 54.840 -0.142 0.000 0.780 410 L CB -0.413 41.462 42.059 -0.305 0.000 0.939 410 L HN 0.106 nan 8.230 nan 0.000 0.451 411 E N 0.518 120.612 120.200 -0.176 0.000 2.150 411 E HA -0.070 4.280 4.350 0.000 0.000 0.193 411 E C 0.134 176.584 176.600 -0.250 0.000 0.985 411 E CA 0.672 56.966 56.400 -0.178 0.000 0.814 411 E CB 0.152 29.759 29.700 -0.154 0.000 0.752 411 E HN 0.483 nan 8.360 nan 0.000 0.466 412 N N 0.682 119.148 118.700 -0.390 0.000 2.844 412 N HA 0.124 4.864 4.740 0.000 0.000 0.268 412 N C -2.410 172.904 175.510 -0.327 0.000 1.574 412 N CA -0.998 51.703 53.050 -0.581 0.000 0.838 412 N CB 1.391 38.942 38.487 -1.560 0.000 1.177 412 N HN -0.046 nan 8.380 nan 0.000 0.495 413 P HA -0.149 nan 4.420 nan 0.000 0.218 413 P C 1.322 178.705 177.300 0.138 0.000 1.146 413 P CA 1.049 64.174 63.100 0.042 0.000 0.813 413 P CB 0.360 32.063 31.700 0.004 0.000 0.778 414 A N -1.910 120.996 122.820 0.144 0.000 2.121 414 A HA -0.128 4.192 4.320 0.000 0.000 0.218 414 A C 1.636 179.467 177.584 0.412 0.000 1.154 414 A CA 0.902 53.079 52.037 0.233 0.000 0.679 414 A CB -1.441 17.689 19.000 0.217 0.000 0.795 414 A HN 0.050 nan 8.150 nan 0.000 0.458 415 F N -0.310 119.728 119.950 0.146 0.000 2.259 415 F HA -0.029 4.498 4.527 0.000 0.000 0.298 415 F C 2.336 178.304 175.800 0.279 0.000 1.088 415 F CA 0.556 58.676 58.000 0.200 0.000 1.358 415 F CB -0.811 38.307 39.000 0.198 0.000 1.040 415 F HN 0.176 nan 8.300 nan 0.000 0.505 416 M N -0.902 118.959 119.600 0.435 0.000 2.175 416 M HA -0.203 4.277 4.480 0.000 0.000 0.264 416 M C 2.351 178.722 176.300 0.119 0.000 1.063 416 M CA 1.236 56.625 55.300 0.148 0.000 1.119 416 M CB -0.696 31.923 32.600 0.031 0.000 1.377 416 M HN 0.136 nan 8.290 nan 0.000 0.415 417 L N 0.463 121.774 121.223 0.146 0.000 2.051 417 L HA -0.291 4.049 4.340 0.000 0.000 0.214 417 L C 2.494 179.415 176.870 0.084 0.000 1.076 417 L CA 1.353 56.255 54.840 0.103 0.000 0.758 417 L CB -0.510 41.614 42.059 0.107 0.000 0.890 417 L HN 0.402 nan 8.230 nan 0.000 0.433 418 L N -0.534 120.751 121.223 0.104 0.000 2.079 418 L HA -0.259 4.081 4.340 0.000 0.000 0.210 418 L C 1.073 177.974 176.870 0.053 0.000 1.081 418 L CA 1.744 56.625 54.840 0.068 0.000 0.752 418 L CB -0.257 41.837 42.059 0.058 0.000 0.896 418 L HN 0.435 nan 8.230 nan 0.000 0.433 419 D N -0.867 119.570 120.400 0.061 0.000 2.513 419 D HA 0.236 4.876 4.640 0.000 0.000 0.222 419 D C 0.326 176.642 176.300 0.025 0.000 1.210 419 D CA -0.042 53.983 54.000 0.042 0.000 0.825 419 D CB 0.618 41.451 40.800 0.055 0.000 1.037 419 D HN 0.233 nan 8.370 nan 0.000 0.506 420 L N 0.785 122.022 121.223 0.023 0.000 2.375 420 L HA 0.347 4.687 4.340 0.000 0.000 0.271 420 L C 0.774 177.653 176.870 0.014 0.000 1.107 420 L CA -0.219 54.629 54.840 0.013 0.000 0.806 420 L CB 1.054 43.118 42.059 0.010 0.000 1.146 420 L HN -0.394 nan 8.230 nan 0.000 0.447 421 K N 0.000 120.406 120.400 0.010 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