REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ihw_1_H 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 45.098 45.100 -0.004 0.000 0.502 189 K N 1.271 121.668 120.400 -0.005 0.000 2.324 189 K HA 0.493 4.813 4.320 -0.000 0.000 0.253 189 K C -1.422 175.174 176.600 -0.006 0.000 0.932 189 K CA -0.873 55.411 56.287 -0.005 0.000 0.799 189 K CB 2.074 34.572 32.500 -0.004 0.000 1.154 189 K HN -0.036 nan 8.250 nan 0.000 0.425 190 D N 1.856 122.253 120.400 -0.006 0.000 2.346 190 D HA 0.078 4.718 4.640 -0.000 0.000 0.260 190 D C 0.090 176.385 176.300 -0.008 0.000 1.252 190 D CA 0.229 54.225 54.000 -0.007 0.000 0.895 190 D CB 0.496 41.292 40.800 -0.007 0.000 1.097 190 D HN 0.135 nan 8.370 nan 0.000 0.489 191 R N 1.817 122.312 120.500 -0.009 0.000 2.338 191 R HA 0.420 4.760 4.340 -0.000 0.000 0.317 191 R C -0.718 175.575 176.300 -0.012 0.000 0.968 191 R CA -0.475 55.619 56.100 -0.010 0.000 0.849 191 R CB 0.823 31.117 30.300 -0.010 0.000 1.128 191 R HN 0.271 nan 8.270 nan 0.000 0.448 192 T N 3.876 118.424 114.554 -0.011 0.000 2.867 192 T HA 0.321 4.671 4.350 -0.000 0.000 0.282 192 T C -0.885 173.808 174.700 -0.013 0.000 1.000 192 T CA -0.725 61.368 62.100 -0.013 0.000 1.042 192 T CB 1.328 70.189 68.868 -0.010 0.000 0.973 192 T HN 0.686 nan 8.240 nan 0.000 0.465 193 E N 1.502 121.692 120.200 -0.017 0.000 2.335 193 E HA 0.520 4.870 4.350 -0.000 0.000 0.280 193 E C -2.859 173.731 176.600 -0.018 0.000 0.918 193 E CA -2.006 54.384 56.400 -0.016 0.000 0.765 193 E CB 0.718 30.407 29.700 -0.019 0.000 1.218 193 E HN 0.297 nan 8.360 nan 0.000 0.425 194 P HA 0.013 nan 4.420 nan 0.000 0.267 194 P C -0.278 177.015 177.300 -0.011 0.000 1.201 194 P CA -0.397 62.699 63.100 -0.007 0.000 0.775 194 P CB 0.467 32.168 31.700 0.003 0.000 0.854 195 V N 2.943 122.852 119.914 -0.008 0.000 2.455 195 V HA 0.178 4.298 4.120 -0.000 0.000 0.273 195 V C 0.860 176.979 176.094 0.040 0.000 1.045 195 V CA 0.125 62.425 62.300 -0.001 0.000 0.976 195 V CB -0.095 31.729 31.823 0.003 0.000 0.993 195 V HN 0.522 nan 8.190 nan 0.000 0.475 196 K N 2.584 123.037 120.400 0.088 0.000 2.331 196 K HA 0.770 5.090 4.320 -0.000 0.000 0.238 196 K C 0.872 177.569 176.600 0.161 0.000 1.058 196 K CA -0.151 56.200 56.287 0.107 0.000 0.871 196 K CB 1.779 34.335 32.500 0.094 0.000 1.292 196 K HN 0.861 nan 8.250 nan 0.000 0.470 197 G N 0.806 109.673 108.800 0.112 0.000 2.582 197 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.300 197 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.300 197 G C 0.341 175.299 174.900 0.096 0.000 1.300 197 G CA 0.455 45.635 45.100 0.133 0.000 0.959 197 G HN 0.507 nan 8.290 nan 0.000 0.548 198 F N 1.227 121.131 119.950 -0.076 0.000 2.805 198 F HA 0.158 4.685 4.527 -0.000 0.000 0.301 198 F C 2.326 178.051 175.800 -0.124 0.000 1.196 198 F CA 1.451 59.394 58.000 -0.096 0.000 1.439 198 F CB -0.358 38.575 39.000 -0.112 0.000 1.117 198 F HN 0.495 nan 8.300 nan 0.000 0.581 199 H N -0.846 118.295 119.070 0.118 0.000 2.462 199 H HA -0.047 4.509 4.556 -0.000 0.000 0.292 199 H C 2.031 177.368 175.328 0.015 0.000 1.049 199 H CA 1.006 57.090 56.048 0.060 0.000 1.334 199 H CB 0.123 29.913 29.762 0.046 0.000 1.404 199 H HN 0.141 nan 8.280 nan 0.000 0.544 200 K N 0.218 120.663 120.400 0.074 0.000 2.283 200 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 200 K C 2.231 178.813 176.600 -0.030 0.000 1.048 200 K CA 0.660 56.949 56.287 0.004 0.000 0.948 200 K CB 0.148 32.620 32.500 -0.046 0.000 0.742 200 K HN 0.248 nan 8.250 nan 0.000 0.458 201 A N 1.393 124.182 122.820 -0.052 0.000 1.897 201 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 201 A C 2.090 179.673 177.584 -0.002 0.000 1.181 201 A CA 1.133 53.134 52.037 -0.061 0.000 0.620 201 A CB -0.354 18.602 19.000 -0.073 0.000 0.821 201 A HN 0.235 nan 8.150 nan 0.000 0.443 202 M N -0.172 119.448 119.600 0.033 0.000 2.117 202 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 202 M C 1.935 178.251 176.300 0.025 0.000 1.065 202 M CA 1.699 57.023 55.300 0.040 0.000 1.114 202 M CB -0.264 32.376 32.600 0.067 0.000 1.361 202 M HN 0.236 nan 8.290 nan 0.000 0.408 203 V N 0.870 120.799 119.914 0.025 0.000 2.252 203 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 203 V C 2.196 178.290 176.094 0.000 0.000 1.056 203 V CA 2.252 64.559 62.300 0.011 0.000 1.022 203 V CB -0.936 30.893 31.823 0.009 0.000 0.641 203 V HN 0.494 nan 8.190 nan 0.000 0.445 204 K N -0.393 120.002 120.400 -0.008 0.000 2.032 204 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 204 K C 2.317 178.915 176.600 -0.003 0.000 1.048 204 K CA 1.994 58.274 56.287 -0.012 0.000 0.927 204 K CB -0.547 31.937 32.500 -0.026 0.000 0.712 204 K HN 0.471 nan 8.250 nan 0.000 0.441 205 T N 1.252 115.807 114.554 0.001 0.000 2.652 205 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 205 T C 1.796 176.505 174.700 0.014 0.000 1.039 205 T CA 1.350 63.456 62.100 0.010 0.000 1.153 205 T CB -0.039 68.838 68.868 0.016 0.000 0.863 205 T HN 0.110 nan 8.240 nan 0.000 0.428 206 M N 1.167 120.774 119.600 0.011 0.000 2.254 206 M HA 0.078 4.558 4.480 -0.000 0.000 0.265 206 M C 2.579 178.881 176.300 0.003 0.000 1.066 206 M CA 0.969 56.274 55.300 0.008 0.000 1.123 206 M CB -1.379 31.222 32.600 0.002 0.000 1.388 206 M HN 0.129 nan 8.290 nan 0.000 0.425 207 S N 1.355 117.056 115.700 0.002 0.000 2.382 207 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 207 S C 2.109 176.714 174.600 0.008 0.000 1.027 207 S CA 1.327 59.527 58.200 0.000 0.000 0.991 207 S CB -0.367 62.831 63.200 -0.002 0.000 0.823 207 S HN 0.577 nan 8.310 nan 0.000 0.469 208 A N 1.326 124.153 122.820 0.012 0.000 1.969 208 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 208 A C 2.257 179.862 177.584 0.035 0.000 1.169 208 A CA 1.424 53.471 52.037 0.018 0.000 0.635 208 A CB -0.810 18.199 19.000 0.014 0.000 0.810 208 A HN 0.510 nan 8.150 nan 0.000 0.445 209 A N -0.403 122.444 122.820 0.046 0.000 2.121 209 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 209 A C 1.955 179.601 177.584 0.103 0.000 1.154 209 A CA 0.943 53.037 52.037 0.095 0.000 0.679 209 A CB -0.525 18.540 19.000 0.108 0.000 0.795 209 A HN 0.479 nan 8.150 nan 0.000 0.458 210 L N -0.684 120.564 121.223 0.041 0.000 2.191 210 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 210 L C 2.018 178.919 176.870 0.052 0.000 1.103 210 L CA 1.280 56.134 54.840 0.024 0.000 0.769 210 L CB -0.319 41.742 42.059 0.003 0.000 0.908 210 L HN 0.366 nan 8.230 nan 0.000 0.438 211 K N 0.188 120.621 120.400 0.054 0.000 2.555 211 K HA 0.079 4.399 4.320 -0.000 0.000 0.193 211 K C 0.297 176.940 176.600 0.072 0.000 1.032 211 K CA 0.457 56.773 56.287 0.049 0.000 1.004 211 K CB 0.041 32.560 32.500 0.032 0.000 0.804 211 K HN 0.313 nan 8.250 nan 0.000 0.496 212 I N 2.621 123.267 120.570 0.127 0.000 2.330 212 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 212 I C -2.486 173.778 176.117 0.246 0.000 1.001 212 I CA -2.749 58.633 61.300 0.135 0.000 1.193 212 I CB 1.318 39.374 38.000 0.093 0.000 1.345 212 I HN -0.315 nan 8.210 nan 0.000 0.461 213 P HA 0.090 nan 4.420 nan 0.000 0.269 213 P C -0.967 176.475 177.300 0.236 0.000 1.252 213 P CA 0.048 63.261 63.100 0.188 0.000 0.780 213 P CB 0.037 31.808 31.700 0.118 0.000 0.829 214 H N 2.750 121.883 119.070 0.104 0.000 2.604 214 H HA 0.338 4.894 4.556 -0.000 0.000 0.306 214 H C -0.522 174.920 175.328 0.191 0.000 1.075 214 H CA -0.261 55.856 56.048 0.115 0.000 1.357 214 H CB -0.056 29.737 29.762 0.052 0.000 1.426 214 H HN 0.296 nan 8.280 nan 0.000 0.470 215 F N 2.931 122.968 119.950 0.145 0.000 2.408 215 F HA 0.564 5.091 4.527 -0.000 0.000 0.344 215 F C 0.396 176.276 175.800 0.134 0.000 1.112 215 F CA -0.696 57.401 58.000 0.163 0.000 1.096 215 F CB 0.993 40.087 39.000 0.156 0.000 1.129 215 F HN 0.523 nan 8.300 nan 0.000 0.486 216 G N 5.049 113.474 108.800 -0.626 0.000 2.388 216 G HA2 0.454 4.414 3.960 -0.000 0.000 0.330 216 G HA3 0.454 4.414 3.960 -0.000 0.000 0.330 216 G C -2.485 171.984 174.900 -0.719 0.000 1.142 216 G CA -0.582 44.238 45.100 -0.466 0.000 0.908 216 G HN 0.772 nan 8.290 nan 0.000 0.473 217 Y N 0.967 121.025 120.300 -0.404 0.000 2.396 217 Y HA 0.562 5.112 4.550 -0.000 0.000 0.332 217 Y C -0.620 175.318 175.900 0.063 0.000 1.034 217 Y CA -1.036 56.953 58.100 -0.186 0.000 1.057 217 Y CB 1.368 39.842 38.460 0.023 0.000 1.220 217 Y HN 0.681 nan 8.280 nan 0.000 0.440 218 C N 4.169 123.105 119.300 -0.607 0.000 2.913 218 C HA 0.786 5.246 4.460 -0.000 0.000 0.322 218 C C -0.936 173.851 174.990 -0.339 0.000 1.292 218 C CA -0.369 58.446 59.018 -0.338 0.000 1.649 218 C CB 1.991 29.500 27.740 -0.385 0.000 2.139 218 C HN 0.939 nan 8.230 nan 0.000 0.475 219 D N -0.620 119.805 120.400 0.043 0.000 2.665 219 D HA 0.402 5.042 4.640 -0.000 0.000 0.287 219 D C -1.583 174.827 176.300 0.183 0.000 1.266 219 D CA -0.303 53.754 54.000 0.096 0.000 0.830 219 D CB 1.565 42.460 40.800 0.158 0.000 1.356 219 D HN 0.782 nan 8.370 nan 0.000 0.437 220 E N -0.117 120.159 120.200 0.127 0.000 2.227 220 E HA 0.670 5.020 4.350 -0.000 0.000 0.268 220 E C -1.370 175.267 176.600 0.060 0.000 0.907 220 E CA -0.827 55.606 56.400 0.056 0.000 0.786 220 E CB 2.024 31.741 29.700 0.027 0.000 1.191 220 E HN 0.070 nan 8.360 nan 0.000 0.411 221 V N 2.358 122.283 119.914 0.018 0.000 2.525 221 V HA 0.184 4.304 4.120 -0.000 0.000 0.299 221 V C -0.872 175.198 176.094 -0.041 0.000 1.034 221 V CA -0.966 61.339 62.300 0.008 0.000 0.863 221 V CB 1.690 33.513 31.823 0.000 0.000 0.999 221 V HN 0.820 nan 8.190 nan 0.000 0.423 222 D N 4.474 124.849 120.400 -0.042 0.000 2.336 222 D HA 0.247 4.887 4.640 -0.000 0.000 0.249 222 D C 0.359 176.615 176.300 -0.073 0.000 1.213 222 D CA 0.022 53.989 54.000 -0.055 0.000 0.870 222 D CB 1.339 42.114 40.800 -0.041 0.000 1.076 222 D HN 0.484 nan 8.370 nan 0.000 0.483 223 L N 3.618 124.791 121.223 -0.083 0.000 2.872 223 L HA 0.053 4.393 4.340 -0.000 0.000 0.245 223 L C 1.789 178.617 176.870 -0.070 0.000 1.211 223 L CA -0.102 54.685 54.840 -0.089 0.000 1.013 223 L CB 0.114 42.098 42.059 -0.125 0.000 1.326 223 L HN 0.345 nan 8.230 nan 0.000 0.525 224 T N -0.561 113.956 114.554 -0.061 0.000 2.622 224 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 224 T C 1.752 176.427 174.700 -0.042 0.000 1.047 224 T CA 1.266 63.339 62.100 -0.045 0.000 1.159 224 T CB 0.063 68.907 68.868 -0.041 0.000 0.863 224 T HN 0.285 nan 8.240 nan 0.000 0.422 225 E N 0.653 120.819 120.200 -0.057 0.000 2.058 225 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 225 E C 2.261 178.814 176.600 -0.079 0.000 0.997 225 E CA 0.886 57.247 56.400 -0.065 0.000 0.801 225 E CB -0.488 29.163 29.700 -0.082 0.000 0.746 225 E HN 0.253 nan 8.360 nan 0.000 0.450 226 L N 0.728 121.896 121.223 -0.092 0.000 2.012 226 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 226 L C 2.436 179.278 176.870 -0.048 0.000 1.073 226 L CA 1.349 56.107 54.840 -0.137 0.000 0.748 226 L CB -0.655 41.328 42.059 -0.127 0.000 0.891 226 L HN -0.083 nan 8.230 nan 0.000 0.431 227 V N -0.097 119.871 119.914 0.090 0.000 2.252 227 V HA -0.408 3.712 4.120 -0.000 0.000 0.249 227 V C 2.635 178.741 176.094 0.019 0.000 1.056 227 V CA 2.388 64.785 62.300 0.162 0.000 1.022 227 V CB -0.840 31.063 31.823 0.133 0.000 0.641 227 V HN 0.532 nan 8.190 nan 0.000 0.445 228 K N -0.431 119.961 120.400 -0.014 0.000 2.020 228 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 228 K C 2.189 178.757 176.600 -0.054 0.000 1.050 228 K CA 2.006 58.275 56.287 -0.030 0.000 0.929 228 K CB -0.375 32.107 32.500 -0.029 0.000 0.714 228 K HN 0.323 nan 8.250 nan 0.000 0.443 229 L N 1.420 122.593 121.223 -0.083 0.000 2.021 229 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 229 L C 2.604 179.411 176.870 -0.104 0.000 1.074 229 L CA 1.832 56.615 54.840 -0.096 0.000 0.760 229 L CB -0.343 41.618 42.059 -0.164 0.000 0.889 229 L HN 0.198 nan 8.230 nan 0.000 0.433 230 R N -0.960 119.423 120.500 -0.197 0.000 2.148 230 R HA -0.146 4.194 4.340 -0.000 0.000 0.227 230 R C 2.022 178.251 176.300 -0.118 0.000 1.103 230 R CA 1.081 57.059 56.100 -0.204 0.000 0.983 230 R CB -0.090 29.919 30.300 -0.485 0.000 0.874 230 R HN 0.394 nan 8.270 nan 0.000 0.451 231 E N 1.028 121.175 120.200 -0.089 0.000 2.077 231 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 231 E C 1.774 178.351 176.600 -0.037 0.000 0.989 231 E CA 1.376 57.741 56.400 -0.059 0.000 0.800 231 E CB -0.078 29.597 29.700 -0.041 0.000 0.746 231 E HN 0.533 nan 8.360 nan 0.000 0.452 232 E N 0.433 120.617 120.200 -0.026 0.000 2.110 232 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 232 E C 2.261 178.867 176.600 0.009 0.000 0.988 232 E CA 0.703 57.098 56.400 -0.008 0.000 0.804 232 E CB -0.078 29.620 29.700 -0.004 0.000 0.745 232 E HN 0.199 nan 8.360 nan 0.000 0.458 233 L N 0.715 121.952 121.223 0.024 0.000 2.179 233 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 233 L C 2.382 179.286 176.870 0.056 0.000 1.096 233 L CA 0.520 55.395 54.840 0.058 0.000 0.779 233 L CB -0.245 41.890 42.059 0.127 0.000 0.922 233 L HN 0.034 nan 8.230 nan 0.000 0.443 234 K N 0.483 120.897 120.400 0.023 0.000 2.049 234 K HA -0.251 4.069 4.320 -0.000 0.000 0.219 234 K C -0.270 176.374 176.600 0.073 0.000 1.056 234 K CA 2.319 58.619 56.287 0.022 0.000 0.946 234 K CB -1.267 31.206 32.500 -0.045 0.000 0.723 234 K HN 0.236 nan 8.250 nan 0.000 0.453 235 P HA -0.171 nan 4.420 nan 0.000 0.217 235 P C 1.209 178.594 177.300 0.142 0.000 1.148 235 P CA 1.136 64.293 63.100 0.095 0.000 0.828 235 P CB -0.005 31.720 31.700 0.041 0.000 0.783 236 I N -0.638 119.984 120.570 0.087 0.000 2.235 236 I HA -0.082 4.088 4.170 -0.000 0.000 0.241 236 I C 2.306 178.459 176.117 0.061 0.000 1.085 236 I CA 1.285 62.610 61.300 0.041 0.000 1.378 236 I CB -2.088 35.908 38.000 -0.006 0.000 1.076 236 I HN -0.104 nan 8.210 nan 0.000 0.415 237 A N 1.241 124.137 122.820 0.126 0.000 1.884 237 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 237 A C 2.342 180.063 177.584 0.229 0.000 1.197 237 A CA 2.058 54.236 52.037 0.236 0.000 0.637 237 A CB -1.354 17.788 19.000 0.236 0.000 0.827 237 A HN 0.383 nan 8.150 nan 0.000 0.450 238 F N 0.748 120.731 119.950 0.054 0.000 2.095 238 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 238 F C 2.479 178.297 175.800 0.030 0.000 1.104 238 F CA 1.328 59.350 58.000 0.036 0.000 1.232 238 F CB -0.436 38.574 39.000 0.016 0.000 0.987 238 F HN 0.229 nan 8.300 nan 0.000 0.475 239 A N -0.196 122.675 122.820 0.086 0.000 2.209 239 A HA -0.052 4.268 4.320 -0.000 0.000 0.212 239 A C 2.029 179.568 177.584 -0.076 0.000 1.158 239 A CA 0.887 52.904 52.037 -0.032 0.000 0.742 239 A CB -0.599 18.420 19.000 0.032 0.000 0.790 239 A HN 0.480 nan 8.150 nan 0.000 0.472 240 R N -1.628 118.849 120.500 -0.039 0.000 2.397 240 R HA 0.272 4.612 4.340 -0.000 0.000 0.241 240 R C 0.916 177.232 176.300 0.026 0.000 0.914 240 R CA 0.505 56.598 56.100 -0.012 0.000 1.071 240 R CB 0.342 30.633 30.300 -0.016 0.000 1.116 240 R HN 0.586 nan 8.270 nan 0.000 0.524 241 G N 1.371 110.132 108.800 -0.066 0.000 2.131 241 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.201 241 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.201 241 G C -0.222 174.665 174.900 -0.022 0.000 1.000 241 G CA -0.513 44.530 45.100 -0.095 0.000 0.680 241 G HN 0.106 nan 8.290 nan 0.000 0.514 242 I N 0.128 120.728 120.570 0.050 0.000 2.533 242 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 242 I C 0.280 176.465 176.117 0.114 0.000 1.056 242 I CA -1.420 59.921 61.300 0.068 0.000 1.057 242 I CB 1.764 39.808 38.000 0.074 0.000 1.240 242 I HN 0.008 nan 8.210 nan 0.000 0.423 243 K N 4.477 124.924 120.400 0.078 0.000 2.349 243 K HA 0.280 4.600 4.320 -0.000 0.000 0.288 243 K C -0.558 176.061 176.600 0.033 0.000 1.058 243 K CA -0.457 55.882 56.287 0.086 0.000 0.953 243 K CB 0.901 33.438 32.500 0.061 0.000 0.997 243 K HN 0.291 nan 8.250 nan 0.000 0.477 244 L N 4.109 125.351 121.223 0.031 0.000 2.272 244 L HA 0.157 4.497 4.340 -0.000 0.000 0.284 244 L C 0.058 176.886 176.870 -0.070 0.000 1.045 244 L CA 0.111 54.946 54.840 -0.010 0.000 0.842 244 L CB 0.650 42.728 42.059 0.032 0.000 1.224 244 L HN 0.659 nan 8.230 nan 0.000 0.430 245 S N 3.197 118.861 115.700 -0.061 0.000 2.661 245 S HA 0.319 4.789 4.470 -0.000 0.000 0.265 245 S C 1.005 175.528 174.600 -0.129 0.000 1.225 245 S CA -0.245 57.912 58.200 -0.071 0.000 0.986 245 S CB 0.335 63.550 63.200 0.026 0.000 1.008 245 S HN 0.459 nan 8.310 nan 0.000 0.565 246 F N 0.136 120.028 119.950 -0.097 0.000 2.502 246 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 246 F C 2.416 177.913 175.800 -0.504 0.000 1.111 246 F CA 0.321 58.133 58.000 -0.314 0.000 1.445 246 F CB -0.362 38.274 39.000 -0.606 0.000 1.081 246 F HN 0.347 nan 8.300 nan 0.000 0.558 247 M N 0.212 119.761 119.600 -0.086 0.000 2.082 247 M HA -0.148 4.332 4.480 -0.000 0.000 0.258 247 M C -0.451 175.900 176.300 0.084 0.000 1.069 247 M CA 1.976 57.303 55.300 0.045 0.000 1.102 247 M CB -2.264 30.431 32.600 0.158 0.000 1.336 247 M HN -0.039 nan 8.290 nan 0.000 0.404 248 P HA -0.150 nan 4.420 nan 0.000 0.216 248 P C 1.451 178.688 177.300 -0.106 0.000 1.150 248 P CA 1.411 64.439 63.100 -0.119 0.000 0.843 248 P CB -0.312 31.194 31.700 -0.322 0.000 0.787 249 F N -2.089 117.851 119.950 -0.017 0.000 2.102 249 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 249 F C 2.198 178.143 175.800 0.241 0.000 1.105 249 F CA 1.059 59.086 58.000 0.046 0.000 1.239 249 F CB -1.485 37.503 39.000 -0.020 0.000 0.991 249 F HN -0.174 nan 8.300 nan 0.000 0.474 250 F N 0.033 120.250 119.950 0.445 0.000 2.120 250 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 250 F C 2.236 178.381 175.800 0.575 0.000 1.095 250 F CA 0.933 59.256 58.000 0.538 0.000 1.249 250 F CB -1.533 37.806 39.000 0.565 0.000 0.995 250 F HN -0.055 nan 8.300 nan 0.000 0.480 251 L N -0.234 121.330 121.223 0.569 0.000 2.056 251 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 251 L C 2.404 179.479 176.870 0.341 0.000 1.078 251 L CA 1.546 56.644 54.840 0.429 0.000 0.749 251 L CB -0.822 41.405 42.059 0.280 0.000 0.901 251 L HN -0.047 nan 8.230 nan 0.000 0.433 252 K N -0.189 120.359 120.400 0.246 0.000 2.062 252 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 252 K C 2.051 178.756 176.600 0.174 0.000 1.051 252 K CA 1.470 57.848 56.287 0.151 0.000 0.941 252 K CB -0.485 32.039 32.500 0.041 0.000 0.719 252 K HN 0.207 nan 8.250 nan 0.000 0.440 253 A N 0.651 123.621 122.820 0.250 0.000 1.908 253 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 253 A C 2.377 180.270 177.584 0.516 0.000 1.181 253 A CA 2.176 54.364 52.037 0.251 0.000 0.627 253 A CB -1.116 17.951 19.000 0.111 0.000 0.818 253 A HN 0.418 nan 8.150 nan 0.000 0.445 254 A N -0.721 122.539 122.820 0.733 0.000 1.877 254 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 254 A C 2.506 180.277 177.584 0.312 0.000 1.186 254 A CA 2.296 54.703 52.037 0.616 0.000 0.620 254 A CB -1.069 18.295 19.000 0.607 0.000 0.822 254 A HN 0.637 nan 8.150 nan 0.000 0.443 255 S N -0.388 115.466 115.700 0.257 0.000 2.359 255 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 255 S C 1.970 176.729 174.600 0.265 0.000 1.035 255 S CA 1.579 59.924 58.200 0.241 0.000 1.018 255 S CB -0.568 62.848 63.200 0.360 0.000 0.876 255 S HN 0.470 nan 8.310 nan 0.000 0.448 256 L N 0.923 122.257 121.223 0.186 0.000 2.043 256 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 256 L C 2.834 179.892 176.870 0.313 0.000 1.075 256 L CA 1.378 56.307 54.840 0.147 0.000 0.752 256 L CB -1.047 40.886 42.059 -0.209 0.000 0.891 256 L HN 0.520 nan 8.230 nan 0.000 0.432 257 G N -0.326 108.697 108.800 0.372 0.000 2.418 257 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 257 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 257 G C 1.440 176.661 174.900 0.534 0.000 1.158 257 G CA 0.325 45.673 45.100 0.413 0.000 0.771 257 G HN 0.123 nan 8.290 nan 0.000 0.545 258 L N 0.487 121.908 121.223 0.330 0.000 2.201 258 L HA 0.123 4.463 4.340 -0.000 0.000 0.212 258 L C 2.844 179.812 176.870 0.164 0.000 1.105 258 L CA 0.777 55.658 54.840 0.068 0.000 0.775 258 L CB -1.045 40.700 42.059 -0.522 0.000 0.913 258 L HN 0.224 nan 8.230 nan 0.000 0.440 259 L N -1.239 120.132 121.223 0.248 0.000 2.093 259 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 259 L C 2.539 179.439 176.870 0.051 0.000 1.085 259 L CA 0.839 55.786 54.840 0.179 0.000 0.755 259 L CB -0.431 41.716 42.059 0.146 0.000 0.904 259 L HN 0.272 nan 8.230 nan 0.000 0.435 260 Q N -0.519 119.287 119.800 0.011 0.000 2.245 260 Q HA 0.025 4.365 4.340 -0.000 0.000 0.201 260 Q C 0.066 175.655 176.000 -0.685 0.000 0.955 260 Q CA 1.038 56.638 55.803 -0.339 0.000 0.870 260 Q CB 0.200 28.703 28.738 -0.392 0.000 0.945 260 Q HN 0.391 nan 8.270 nan 0.000 0.461 261 F N 0.934 120.946 119.950 0.104 0.000 2.531 261 F HA 0.283 4.810 4.527 -0.000 0.000 0.333 261 F C -1.617 174.190 175.800 0.012 0.000 1.292 261 F CA -1.914 56.118 58.000 0.053 0.000 1.184 261 F CB 1.459 40.490 39.000 0.051 0.000 1.426 261 F HN -0.075 nan 8.300 nan 0.000 0.559 262 P HA -0.140 nan 4.420 nan 0.000 0.226 262 P C 1.927 179.339 177.300 0.187 0.000 1.153 262 P CA 1.081 64.278 63.100 0.161 0.000 0.777 262 P CB 0.697 32.509 31.700 0.186 0.000 0.794 263 I N -0.450 120.252 120.570 0.219 0.000 2.423 263 I HA -0.191 3.979 4.170 -0.000 0.000 0.254 263 I C 1.951 178.018 176.117 -0.083 0.000 1.151 263 I CA 0.995 62.340 61.300 0.075 0.000 1.421 263 I CB -0.122 37.944 38.000 0.110 0.000 1.079 263 I HN -0.135 nan 8.210 nan 0.000 0.431 264 L N 0.151 121.308 121.223 -0.110 0.000 2.465 264 L HA -0.102 4.238 4.340 -0.000 0.000 0.224 264 L C 1.309 178.101 176.870 -0.131 0.000 1.145 264 L CA 0.590 55.306 54.840 -0.207 0.000 0.834 264 L CB -0.504 41.260 42.059 -0.492 0.000 0.944 264 L HN 0.240 nan 8.230 nan 0.000 0.451 265 N N -0.038 118.585 118.700 -0.128 0.000 2.251 265 N HA 0.189 4.929 4.740 -0.000 0.000 0.217 265 N C 0.172 175.664 175.510 -0.029 0.000 1.124 265 N CA 0.006 53.013 53.050 -0.072 0.000 0.843 265 N CB 0.399 38.813 38.487 -0.121 0.000 1.024 265 N HN 0.199 nan 8.380 nan 0.000 0.501 266 A N -1.035 121.726 122.820 -0.099 0.000 2.298 266 A HA 0.778 5.098 4.320 -0.000 0.000 0.302 266 A C -0.062 177.452 177.584 -0.116 0.000 1.177 266 A CA -0.433 51.499 52.037 -0.175 0.000 0.912 266 A CB 0.761 19.485 19.000 -0.460 0.000 1.331 266 A HN 0.184 nan 8.150 nan 0.000 0.504 267 S N -1.936 113.687 115.700 -0.129 0.000 2.570 267 S HA 0.626 5.096 4.470 -0.000 0.000 0.286 267 S C -1.393 173.152 174.600 -0.091 0.000 1.099 267 S CA -0.367 57.785 58.200 -0.080 0.000 0.913 267 S CB 1.747 64.924 63.200 -0.038 0.000 1.085 267 S HN 0.689 nan 8.310 nan 0.000 0.480 268 V N 3.619 123.495 119.914 -0.064 0.000 2.588 268 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 268 V C -0.390 175.686 176.094 -0.031 0.000 1.042 268 V CA -0.867 61.400 62.300 -0.056 0.000 0.877 268 V CB 1.988 33.776 31.823 -0.059 0.000 0.996 268 V HN 1.038 nan 8.190 nan 0.000 0.425 269 D N 3.464 123.851 120.400 -0.023 0.000 2.274 269 D HA -0.008 4.631 4.640 -0.000 0.000 0.256 269 D C 1.186 177.482 176.300 -0.007 0.000 1.274 269 D CA -0.122 53.871 54.000 -0.011 0.000 0.998 269 D CB 0.543 41.340 40.800 -0.006 0.000 1.139 269 D HN 0.387 nan 8.370 nan 0.000 0.540 270 E N -0.492 119.706 120.200 -0.003 0.000 2.023 270 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 270 E C 0.481 177.081 176.600 -0.000 0.000 1.003 270 E CA 1.467 57.867 56.400 -0.001 0.000 0.809 270 E CB -0.432 29.268 29.700 0.001 0.000 0.755 270 E HN 0.590 nan 8.360 nan 0.000 0.449 271 N N -1.223 117.477 118.700 -0.000 0.000 2.610 271 N HA 0.107 4.847 4.740 -0.000 0.000 0.309 271 N C -1.228 174.281 175.510 -0.001 0.000 1.536 271 N CA 0.125 53.175 53.050 0.001 0.000 0.954 271 N CB -0.072 38.416 38.487 0.002 0.000 1.310 271 N HN 0.195 nan 8.380 nan 0.000 0.502 272 C N 1.133 120.431 119.300 -0.004 0.000 3.899 272 C HA -0.158 4.301 4.460 -0.000 0.000 0.297 272 C C 1.492 176.478 174.990 -0.006 0.000 1.371 272 C CA 0.545 59.558 59.018 -0.009 0.000 2.088 272 C CB -1.455 26.280 27.740 -0.008 0.000 1.346 272 C HN 0.607 nan 8.230 nan 0.000 0.658 273 Q N -0.388 119.409 119.800 -0.004 0.000 2.396 273 Q HA 0.150 4.490 4.340 -0.000 0.000 0.209 273 Q C 0.297 176.300 176.000 0.004 0.000 0.906 273 Q CA 0.776 56.580 55.803 0.001 0.000 0.927 273 Q CB 0.248 28.987 28.738 0.003 0.000 1.069 273 Q HN 0.913 nan 8.270 nan 0.000 0.523 274 N N 0.022 118.722 118.700 -0.001 0.000 2.336 274 N HA 0.391 5.131 4.740 -0.000 0.000 0.290 274 N C -1.358 174.141 175.510 -0.017 0.000 1.058 274 N CA -0.326 52.727 53.050 0.004 0.000 0.865 274 N CB 2.280 40.774 38.487 0.011 0.000 1.581 274 N HN -0.079 nan 8.380 nan 0.000 0.480 275 I N 1.088 121.645 120.570 -0.021 0.000 2.440 275 I HA 0.338 4.508 4.170 -0.000 0.000 0.294 275 I C -0.075 176.001 176.117 -0.067 0.000 0.995 275 I CA -0.178 61.053 61.300 -0.114 0.000 1.306 275 I CB 1.351 39.215 38.000 -0.226 0.000 1.407 275 I HN 0.391 nan 8.210 nan 0.000 0.501 276 T N 5.074 119.558 114.554 -0.116 0.000 2.791 276 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 276 T C -0.813 173.841 174.700 -0.076 0.000 0.999 276 T CA -0.424 61.665 62.100 -0.018 0.000 0.952 276 T CB 0.341 69.213 68.868 0.007 0.000 0.938 276 T HN 0.127 nan 8.240 nan 0.000 0.444 277 Y N 2.843 123.152 120.300 0.016 0.000 2.327 277 Y HA 0.378 4.928 4.550 -0.000 0.000 0.336 277 Y C 0.934 176.851 175.900 0.029 0.000 1.035 277 Y CA -0.771 57.342 58.100 0.020 0.000 1.165 277 Y CB 0.841 39.311 38.460 0.017 0.000 1.181 277 Y HN 0.184 nan 8.280 nan 0.000 0.494 278 K N 2.304 122.796 120.400 0.153 0.000 2.183 278 K HA 0.476 4.796 4.320 -0.000 0.000 0.274 278 K C 0.450 177.135 176.600 0.142 0.000 1.009 278 K CA -0.237 56.122 56.287 0.119 0.000 0.888 278 K CB 1.892 34.448 32.500 0.093 0.000 1.078 278 K HN 0.799 nan 8.250 nan 0.000 0.459 279 A N 2.308 125.192 122.820 0.106 0.000 1.970 279 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 279 A C 0.799 178.422 177.584 0.065 0.000 1.170 279 A CA 0.850 52.935 52.037 0.080 0.000 0.645 279 A CB 0.163 19.186 19.000 0.039 0.000 0.816 279 A HN 0.550 nan 8.150 nan 0.000 0.447 280 S N 0.206 115.957 115.700 0.085 0.000 2.525 280 S HA 0.327 4.797 4.470 -0.000 0.000 0.278 280 S C -0.532 174.199 174.600 0.220 0.000 1.234 280 S CA -0.389 57.855 58.200 0.073 0.000 1.058 280 S CB 0.178 63.417 63.200 0.065 0.000 0.983 280 S HN 0.567 nan 8.310 nan 0.000 0.495 281 H N 2.887 121.984 119.070 0.045 0.000 2.914 281 H HA 0.176 4.732 4.556 -0.000 0.000 0.264 281 H C -0.272 175.103 175.328 0.077 0.000 1.433 281 H CA -0.337 55.744 56.048 0.055 0.000 1.342 281 H CB -0.209 29.580 29.762 0.045 0.000 1.582 281 H HN 0.553 nan 8.280 nan 0.000 0.525 282 N N 4.730 123.550 118.700 0.201 0.000 2.645 282 N HA 0.190 4.930 4.740 -0.000 0.000 0.233 282 N C -0.573 175.043 175.510 0.177 0.000 1.058 282 N CA -0.289 52.854 53.050 0.155 0.000 0.942 282 N CB 1.085 39.641 38.487 0.115 0.000 1.210 282 N HN 0.409 nan 8.380 nan 0.000 0.512 283 I N 1.398 122.087 120.570 0.198 0.000 2.325 283 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 283 I C 1.206 177.433 176.117 0.183 0.000 1.019 283 I CA -0.681 60.770 61.300 0.251 0.000 1.302 283 I CB 1.035 39.226 38.000 0.319 0.000 1.401 283 I HN 0.378 nan 8.210 nan 0.000 0.485 284 G N 7.370 116.260 108.800 0.150 0.000 2.467 284 G HA2 0.455 4.415 3.960 -0.000 0.000 0.257 284 G HA3 0.455 4.415 3.960 -0.000 0.000 0.257 284 G C -0.287 174.669 174.900 0.093 0.000 1.227 284 G CA -0.403 44.754 45.100 0.095 0.000 0.835 284 G HN 0.418 nan 8.290 nan 0.000 0.556 285 I N 1.355 121.972 120.570 0.079 0.000 2.389 285 I HA 0.400 4.570 4.170 -0.000 0.000 0.288 285 I C 0.528 176.676 176.117 0.051 0.000 0.999 285 I CA -1.220 60.126 61.300 0.077 0.000 1.129 285 I CB 1.075 39.123 38.000 0.080 0.000 1.288 285 I HN 0.519 nan 8.210 nan 0.000 0.444 286 A N 8.349 131.192 122.820 0.039 0.000 2.320 286 A HA 0.795 5.115 4.320 -0.000 0.000 0.287 286 A C -0.079 177.523 177.584 0.030 0.000 1.181 286 A CA -0.267 51.785 52.037 0.025 0.000 0.831 286 A CB 0.410 19.414 19.000 0.008 0.000 1.102 286 A HN 0.762 nan 8.150 nan 0.000 0.513 287 M N 1.633 121.250 119.600 0.028 0.000 2.658 287 M HA 0.487 4.967 4.480 -0.000 0.000 0.295 287 M C -1.425 174.889 176.300 0.023 0.000 1.248 287 M CA -0.741 54.574 55.300 0.026 0.000 0.843 287 M CB 2.216 34.831 32.600 0.025 0.000 1.749 287 M HN 0.440 nan 8.290 nan 0.000 0.464 288 D N 1.606 122.020 120.400 0.023 0.000 2.375 288 D HA 0.568 5.208 4.640 -0.000 0.000 0.247 288 D C -0.685 175.627 176.300 0.020 0.000 1.061 288 D CA -0.036 53.979 54.000 0.025 0.000 0.834 288 D CB 2.053 42.870 40.800 0.028 0.000 1.247 288 D HN 0.751 nan 8.370 nan 0.000 0.489 289 T N -1.841 112.723 114.554 0.016 0.000 2.910 289 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 289 T C 0.498 175.210 174.700 0.019 0.000 1.050 289 T CA -0.845 61.260 62.100 0.008 0.000 1.011 289 T CB 1.174 70.034 68.868 -0.012 0.000 1.195 289 T HN 0.114 nan 8.240 nan 0.000 0.540 290 E N 0.306 120.517 120.200 0.018 0.000 2.352 290 E HA 0.054 4.404 4.350 -0.000 0.000 0.197 290 E C 0.633 177.248 176.600 0.024 0.000 1.224 290 E CA 0.193 56.619 56.400 0.043 0.000 1.118 290 E CB -0.273 29.449 29.700 0.037 0.000 1.198 290 E HN 0.506 nan 8.360 nan 0.000 0.454 291 Q N -0.447 119.335 119.800 -0.030 0.000 2.064 291 Q HA 0.200 4.540 4.340 -0.000 0.000 0.213 291 Q C 0.320 176.219 176.000 -0.169 0.000 0.779 291 Q CA 0.066 55.766 55.803 -0.173 0.000 1.032 291 Q CB 1.509 30.152 28.738 -0.158 0.000 1.203 291 Q HN 0.358 nan 8.270 nan 0.000 0.457 292 G N 1.408 110.203 108.800 -0.009 0.000 2.500 292 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.209 292 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.209 292 G C -1.207 173.718 174.900 0.041 0.000 1.283 292 G CA -0.597 44.536 45.100 0.054 0.000 0.960 292 G HN 0.137 nan 8.290 nan 0.000 0.528 293 L N 0.291 121.545 121.223 0.052 0.000 2.367 293 L HA 0.827 5.167 4.340 -0.000 0.000 0.275 293 L C 0.086 176.981 176.870 0.042 0.000 1.129 293 L CA -0.184 54.681 54.840 0.042 0.000 0.839 293 L CB 0.797 42.880 42.059 0.040 0.000 1.133 293 L HN 0.797 nan 8.230 nan 0.000 0.453 294 I N 4.681 125.271 120.570 0.033 0.000 2.569 294 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 294 I C -1.211 174.924 176.117 0.031 0.000 1.088 294 I CA -0.476 60.843 61.300 0.033 0.000 1.047 294 I CB 2.044 40.053 38.000 0.016 0.000 1.237 294 I HN 0.357 nan 8.210 nan 0.000 0.421 295 V N 8.240 128.175 119.914 0.035 0.000 2.315 295 V HA 0.405 4.525 4.120 -0.000 0.000 0.265 295 V C -2.256 173.861 176.094 0.039 0.000 1.019 295 V CA -1.198 61.123 62.300 0.036 0.000 0.824 295 V CB 0.347 32.190 31.823 0.032 0.000 1.072 295 V HN 0.536 nan 8.190 nan 0.000 0.448 296 P HA 0.371 nan 4.420 nan 0.000 0.274 296 P C -0.942 176.389 177.300 0.051 0.000 1.256 296 P CA -0.213 62.910 63.100 0.038 0.000 0.795 296 P CB 1.131 32.848 31.700 0.028 0.000 1.038 297 N N -1.914 116.819 118.700 0.055 0.000 2.277 297 N HA 0.398 5.138 4.740 -0.000 0.000 0.286 297 N C -1.456 174.095 175.510 0.068 0.000 1.140 297 N CA -1.003 52.092 53.050 0.075 0.000 0.799 297 N CB 1.152 39.690 38.487 0.085 0.000 1.596 297 N HN -0.038 nan 8.380 nan 0.000 0.473 298 V N 1.531 121.494 119.914 0.082 0.000 2.432 298 V HA 0.281 4.401 4.120 -0.000 0.000 0.275 298 V C 0.227 176.366 176.094 0.075 0.000 1.043 298 V CA -0.630 61.709 62.300 0.066 0.000 0.925 298 V CB 0.653 32.517 31.823 0.068 0.000 0.985 298 V HN 0.589 nan 8.190 nan 0.000 0.466 299 K N 3.743 124.177 120.400 0.055 0.000 2.237 299 K HA 0.221 4.541 4.320 -0.000 0.000 0.270 299 K C 0.487 177.122 176.600 0.057 0.000 1.015 299 K CA -0.231 56.091 56.287 0.058 0.000 0.949 299 K CB 0.212 32.736 32.500 0.039 0.000 0.976 299 K HN 0.699 nan 8.250 nan 0.000 0.472 300 N N 0.864 119.603 118.700 0.064 0.000 2.696 300 N HA -0.159 4.581 4.740 -0.000 0.000 0.256 300 N C 0.671 176.200 175.510 0.032 0.000 1.031 300 N CA 0.400 53.468 53.050 0.031 0.000 0.730 300 N CB -1.318 37.174 38.487 0.008 0.000 0.894 300 N HN 0.309 nan 8.380 nan 0.000 0.544 301 V N 0.418 120.385 119.914 0.088 0.000 2.759 301 V HA -0.245 3.875 4.120 -0.000 0.000 0.256 301 V C 2.460 178.590 176.094 0.060 0.000 1.080 301 V CA 2.004 64.363 62.300 0.098 0.000 1.101 301 V CB -0.140 31.787 31.823 0.173 0.000 0.698 301 V HN 0.575 nan 8.190 nan 0.000 0.477 302 Q N 1.565 121.353 119.800 -0.019 0.000 2.364 302 Q HA -0.142 4.198 4.340 -0.000 0.000 0.209 302 Q C 1.629 177.597 176.000 -0.052 0.000 0.977 302 Q CA 1.997 57.746 55.803 -0.090 0.000 0.885 302 Q CB -0.540 27.987 28.738 -0.351 0.000 0.941 302 Q HN 0.834 nan 8.270 nan 0.000 0.464 303 I N -2.868 117.681 120.570 -0.034 0.000 3.947 303 I HA 0.420 4.590 4.170 -0.000 0.000 0.327 303 I C -0.342 175.772 176.117 -0.005 0.000 1.519 303 I CA -0.777 60.510 61.300 -0.022 0.000 1.122 303 I CB 0.533 38.517 38.000 -0.026 0.000 1.146 303 I HN -0.194 nan 8.210 nan 0.000 0.442 304 R N 1.948 122.449 120.500 0.002 0.000 2.664 304 R HA 0.510 4.850 4.340 -0.000 0.000 0.286 304 R C 0.054 176.356 176.300 0.004 0.000 0.967 304 R CA -0.395 55.708 56.100 0.005 0.000 0.933 304 R CB 1.766 32.066 30.300 0.000 0.000 1.146 304 R HN 0.370 nan 8.270 nan 0.000 0.468 305 S N 0.520 116.228 115.700 0.013 0.000 2.632 305 S HA 0.216 4.686 4.470 -0.000 0.000 0.267 305 S C 1.659 176.245 174.600 -0.023 0.000 1.276 305 S CA -0.704 57.503 58.200 0.012 0.000 0.998 305 S CB 0.694 63.928 63.200 0.057 0.000 0.953 305 S HN 0.571 nan 8.310 nan 0.000 0.547 306 I N 0.165 120.693 120.570 -0.070 0.000 2.185 306 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 306 I C 2.093 178.116 176.117 -0.157 0.000 1.088 306 I CA 1.757 62.939 61.300 -0.196 0.000 1.347 306 I CB -0.364 37.421 38.000 -0.358 0.000 1.041 306 I HN 0.775 nan 8.210 nan 0.000 0.415 307 F N 1.407 121.264 119.950 -0.155 0.000 2.234 307 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 307 F C 2.325 178.079 175.800 -0.078 0.000 1.087 307 F CA 1.590 59.523 58.000 -0.113 0.000 1.340 307 F CB -0.160 38.793 39.000 -0.078 0.000 1.031 307 F HN 0.035 nan 8.300 nan 0.000 0.500 308 E N 0.449 120.577 120.200 -0.121 0.000 2.106 308 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 308 E C 2.230 178.694 176.600 -0.226 0.000 0.984 308 E CA 1.645 57.934 56.400 -0.185 0.000 0.806 308 E CB -0.185 29.496 29.700 -0.032 0.000 0.750 308 E HN 0.490 nan 8.360 nan 0.000 0.458 309 I N 0.943 121.409 120.570 -0.174 0.000 2.252 309 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 309 I C 2.522 178.526 176.117 -0.188 0.000 1.102 309 I CA 0.808 62.027 61.300 -0.135 0.000 1.385 309 I CB -0.383 37.566 38.000 -0.084 0.000 1.064 309 I HN 0.085 nan 8.210 nan 0.000 0.414 310 A N 0.740 123.391 122.820 -0.282 0.000 1.873 310 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 310 A C 2.419 179.820 177.584 -0.305 0.000 1.193 310 A CA 2.784 54.650 52.037 -0.286 0.000 0.629 310 A CB -1.292 17.512 19.000 -0.327 0.000 0.826 310 A HN 0.389 nan 8.150 nan 0.000 0.447 311 T N -0.787 113.486 114.554 -0.468 0.000 2.720 311 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 311 T C 1.923 176.510 174.700 -0.188 0.000 1.037 311 T CA 1.911 63.794 62.100 -0.362 0.000 1.144 311 T CB -0.209 68.397 68.868 -0.437 0.000 0.864 311 T HN 0.699 nan 8.240 nan 0.000 0.444 312 E N 0.733 120.842 120.200 -0.153 0.000 2.112 312 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 312 E C 2.055 178.623 176.600 -0.053 0.000 0.979 312 E CA 0.645 56.997 56.400 -0.081 0.000 0.814 312 E CB -0.453 29.214 29.700 -0.056 0.000 0.762 312 E HN 0.445 nan 8.360 nan 0.000 0.460 313 L N 0.659 121.849 121.223 -0.055 0.000 2.042 313 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 313 L C 2.081 178.932 176.870 -0.032 0.000 1.076 313 L CA 1.291 56.116 54.840 -0.026 0.000 0.749 313 L CB -0.721 41.328 42.059 -0.017 0.000 0.893 313 L HN 0.194 nan 8.230 nan 0.000 0.432 314 N N 0.016 118.681 118.700 -0.058 0.000 2.069 314 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 314 N C 1.894 177.384 175.510 -0.033 0.000 1.031 314 N CA 1.253 54.276 53.050 -0.044 0.000 0.852 314 N CB -0.338 38.113 38.487 -0.059 0.000 1.018 314 N HN 0.270 nan 8.380 nan 0.000 0.423 315 R N 0.658 121.134 120.500 -0.040 0.000 2.075 315 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 315 R C 2.082 178.371 176.300 -0.018 0.000 1.126 315 R CA 0.785 56.867 56.100 -0.030 0.000 0.963 315 R CB -0.205 30.074 30.300 -0.035 0.000 0.858 315 R HN 0.194 nan 8.270 nan 0.000 0.435 316 L N 0.686 121.901 121.223 -0.014 0.000 2.093 316 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 316 L C 2.892 179.762 176.870 -0.001 0.000 1.085 316 L CA 1.110 55.948 54.840 -0.004 0.000 0.755 316 L CB -0.633 41.430 42.059 0.006 0.000 0.904 316 L HN 0.366 nan 8.230 nan 0.000 0.435 317 Q N 1.265 121.065 119.800 0.000 0.000 2.020 317 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 317 Q C 2.107 178.107 176.000 -0.001 0.000 0.982 317 Q CA 1.722 57.528 55.803 0.004 0.000 0.838 317 Q CB 0.035 28.779 28.738 0.010 0.000 0.899 317 Q HN 0.486 nan 8.270 nan 0.000 0.423 318 K N 0.165 120.562 120.400 -0.005 0.000 2.009 318 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 318 K C 2.259 178.852 176.600 -0.011 0.000 1.049 318 K CA 1.234 57.516 56.287 -0.007 0.000 0.929 318 K CB -0.213 32.282 32.500 -0.010 0.000 0.714 318 K HN 0.138 nan 8.250 nan 0.000 0.440 319 L N 0.834 122.049 121.223 -0.013 0.000 2.042 319 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 319 L C 2.476 179.333 176.870 -0.021 0.000 1.076 319 L CA 1.980 56.809 54.840 -0.018 0.000 0.749 319 L CB -1.576 40.473 42.059 -0.017 0.000 0.893 319 L HN 0.342 nan 8.230 nan 0.000 0.432 320 G N -1.523 107.268 108.800 -0.015 0.000 2.421 320 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.216 320 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.216 320 G C 1.596 176.485 174.900 -0.018 0.000 1.171 320 G CA 1.033 46.124 45.100 -0.016 0.000 0.775 320 G HN 0.510 nan 8.290 nan 0.000 0.543 321 S N 1.165 116.858 115.700 -0.012 0.000 2.423 321 S HA 0.121 4.591 4.470 -0.000 0.000 0.231 321 S C 2.353 176.942 174.600 -0.018 0.000 1.014 321 S CA 0.967 59.160 58.200 -0.011 0.000 0.965 321 S CB -0.118 63.080 63.200 -0.004 0.000 0.785 321 S HN 0.556 nan 8.310 nan 0.000 0.495 322 A N 0.796 123.603 122.820 -0.021 0.000 2.251 322 A HA 0.543 4.863 4.320 -0.000 0.000 0.209 322 A C 1.590 179.151 177.584 -0.038 0.000 1.187 322 A CA 0.417 52.439 52.037 -0.025 0.000 0.823 322 A CB -0.909 18.078 19.000 -0.022 0.000 0.846 322 A HN 1.035 nan 8.150 nan 0.000 0.486 323 G N -0.888 107.884 108.800 -0.047 0.000 2.221 323 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.265 323 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.265 323 G C 0.243 175.096 174.900 -0.079 0.000 1.041 323 G CA 0.487 45.543 45.100 -0.073 0.000 0.807 323 G HN 0.452 nan 8.290 nan 0.000 0.502 324 Q N -1.044 118.720 119.800 -0.059 0.000 2.084 324 Q HA 0.244 4.584 4.340 -0.000 0.000 0.230 324 Q C 0.774 176.749 176.000 -0.041 0.000 0.806 324 Q CA -0.420 55.352 55.803 -0.051 0.000 1.083 324 Q CB 0.641 29.357 28.738 -0.037 0.000 1.208 324 Q HN 0.415 nan 8.270 nan 0.000 0.462 325 L N 2.236 123.434 121.223 -0.043 0.000 2.485 325 L HA 0.069 4.409 4.340 -0.000 0.000 0.275 325 L C 1.247 178.102 176.870 -0.026 0.000 1.207 325 L CA 0.774 55.597 54.840 -0.027 0.000 0.855 325 L CB 0.208 42.255 42.059 -0.021 0.000 1.114 325 L HN 0.156 nan 8.230 nan 0.000 0.485 326 S N 0.676 116.368 115.700 -0.012 0.000 2.655 326 S HA 0.217 4.687 4.470 -0.000 0.000 0.265 326 S C 1.345 175.948 174.600 0.005 0.000 1.240 326 S CA 0.016 58.212 58.200 -0.006 0.000 0.986 326 S CB 0.745 63.944 63.200 -0.001 0.000 0.985 326 S HN 0.745 nan 8.310 nan 0.000 0.562 327 T N -0.707 113.854 114.554 0.013 0.000 2.915 327 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 327 T C 1.328 176.044 174.700 0.027 0.000 1.071 327 T CA 1.164 63.280 62.100 0.027 0.000 1.132 327 T CB -0.748 68.142 68.868 0.037 0.000 0.878 327 T HN 0.554 nan 8.240 nan 0.000 0.479 328 N N 1.931 120.643 118.700 0.021 0.000 2.166 328 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 328 N C 1.480 177.004 175.510 0.024 0.000 1.019 328 N CA 1.368 54.431 53.050 0.022 0.000 0.856 328 N CB -0.395 38.103 38.487 0.018 0.000 0.993 328 N HN 0.527 nan 8.380 nan 0.000 0.426 329 D N 0.294 120.705 120.400 0.020 0.000 2.219 329 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 329 D C 1.719 178.036 176.300 0.029 0.000 0.970 329 D CA 0.397 54.410 54.000 0.021 0.000 0.851 329 D CB 0.145 40.953 40.800 0.013 0.000 0.943 329 D HN 0.118 nan 8.370 nan 0.000 0.488 330 L N 0.828 122.070 121.223 0.031 0.000 2.209 330 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 330 L C 1.407 178.303 176.870 0.044 0.000 1.094 330 L CA 0.604 55.468 54.840 0.039 0.000 0.790 330 L CB -0.587 41.499 42.059 0.046 0.000 0.932 330 L HN 0.072 nan 8.230 nan 0.000 0.447 331 I N -4.135 116.460 120.570 0.041 0.000 3.514 331 I HA 0.587 4.756 4.170 -0.000 0.000 0.300 331 I C 1.437 177.580 176.117 0.044 0.000 1.194 331 I CA -0.197 61.128 61.300 0.041 0.000 0.968 331 I CB 0.427 38.450 38.000 0.038 0.000 1.418 331 I HN 0.218 nan 8.210 nan 0.000 0.614 332 G N 1.084 109.910 108.800 0.043 0.000 2.180 332 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.263 332 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.263 332 G C 0.564 175.501 174.900 0.061 0.000 0.989 332 G CA 0.266 45.395 45.100 0.048 0.000 0.692 332 G HN 1.354 nan 8.290 nan 0.000 0.526 333 G N -1.018 107.820 108.800 0.063 0.000 2.554 333 G HA2 0.515 4.475 3.960 -0.000 0.000 0.238 333 G HA3 0.515 4.475 3.960 -0.000 0.000 0.238 333 G C 1.033 175.986 174.900 0.088 0.000 1.259 333 G CA 1.063 46.211 45.100 0.080 0.000 0.843 333 G HN 1.345 nan 8.290 nan 0.000 0.582 334 T N -2.292 112.337 114.554 0.125 0.000 3.016 334 T HA 0.428 4.778 4.350 -0.000 0.000 0.271 334 T C -0.121 174.704 174.700 0.207 0.000 0.968 334 T CA -0.171 62.007 62.100 0.130 0.000 0.891 334 T CB 0.039 68.981 68.868 0.122 0.000 1.149 334 T HN 0.683 nan 8.240 nan 0.000 0.524 335 F N 0.867 120.821 119.950 0.007 0.000 2.725 335 F HA 0.507 5.034 4.527 -0.000 0.000 0.311 335 F C -2.056 173.767 175.800 0.038 0.000 1.121 335 F CA -0.353 57.645 58.000 -0.003 0.000 0.978 335 F CB 1.403 40.385 39.000 -0.029 0.000 1.274 335 F HN -0.022 nan 8.300 nan 0.000 0.440 336 T N 5.520 119.801 114.554 -0.455 0.000 2.916 336 T HA 0.685 5.035 4.350 -0.000 0.000 0.298 336 T C -1.167 173.359 174.700 -0.290 0.000 1.031 336 T CA -0.585 61.380 62.100 -0.225 0.000 0.993 336 T CB 1.743 70.518 68.868 -0.156 0.000 1.045 336 T HN 0.545 nan 8.240 nan 0.000 0.454 337 L N 1.889 123.087 121.223 -0.042 0.000 2.342 337 L HA 0.817 5.157 4.340 -0.000 0.000 0.271 337 L C -0.026 176.845 176.870 0.001 0.000 1.008 337 L CA -0.873 53.962 54.840 -0.007 0.000 0.818 337 L CB 2.098 44.258 42.059 0.167 0.000 1.296 337 L HN 0.627 nan 8.230 nan 0.000 0.427 338 S N 1.267 116.945 115.700 -0.036 0.000 2.733 338 S HA 0.303 4.773 4.470 -0.000 0.000 0.294 338 S C -0.693 173.908 174.600 0.001 0.000 1.149 338 S CA -0.713 57.480 58.200 -0.013 0.000 1.034 338 S CB 0.935 64.109 63.200 -0.045 0.000 1.015 338 S HN 0.590 nan 8.310 nan 0.000 0.486 339 N N 5.027 123.761 118.700 0.057 0.000 3.245 339 N HA 0.161 4.901 4.740 -0.000 0.000 0.296 339 N C 1.466 177.001 175.510 0.042 0.000 1.254 339 N CA -0.540 52.559 53.050 0.082 0.000 1.190 339 N CB -0.450 38.131 38.487 0.158 0.000 1.460 339 N HN 0.835 nan 8.380 nan 0.000 0.538 340 I N -1.616 118.952 120.570 -0.002 0.000 2.423 340 I HA -0.035 4.134 4.170 -0.000 0.000 0.254 340 I C 1.657 177.770 176.117 -0.006 0.000 1.151 340 I CA 1.279 62.572 61.300 -0.012 0.000 1.421 340 I CB -0.270 37.706 38.000 -0.040 0.000 1.079 340 I HN 0.222 nan 8.210 nan 0.000 0.431 341 G N 1.351 110.151 108.800 -0.000 0.000 2.509 341 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 341 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 341 G C 1.749 176.670 174.900 0.034 0.000 1.124 341 G CA 0.805 45.907 45.100 0.004 0.000 0.776 341 G HN 0.629 nan 8.290 nan 0.000 0.547 342 S N 0.291 116.026 115.700 0.059 0.000 2.420 342 S HA -0.108 4.362 4.470 -0.000 0.000 0.237 342 S C 2.077 176.699 174.600 0.036 0.000 1.023 342 S CA 1.441 59.677 58.200 0.061 0.000 0.991 342 S CB -0.239 63.002 63.200 0.067 0.000 0.792 342 S HN 0.401 nan 8.310 nan 0.000 0.488 343 I N 0.074 120.656 120.570 0.020 0.000 3.565 343 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 343 I C 1.331 177.448 176.117 -0.001 0.000 1.193 343 I CA 0.428 61.734 61.300 0.010 0.000 1.402 343 I CB 0.703 38.708 38.000 0.008 0.000 1.284 343 I HN 0.558 nan 8.210 nan 0.000 0.454 344 G N -0.222 108.571 108.800 -0.011 0.000 2.327 344 G HA2 0.451 4.411 3.960 -0.000 0.000 0.291 344 G HA3 0.451 4.411 3.960 -0.000 0.000 0.291 344 G C -0.770 174.106 174.900 -0.041 0.000 1.290 344 G CA -0.067 45.018 45.100 -0.025 0.000 0.857 344 G HN 0.570 nan 8.290 nan 0.000 0.520 345 G N -2.351 106.418 108.800 -0.053 0.000 2.675 345 G HA2 0.477 4.437 3.960 -0.000 0.000 0.686 345 G HA3 0.477 4.437 3.960 -0.000 0.000 0.686 345 G C 0.472 175.304 174.900 -0.113 0.000 1.215 345 G CA 0.696 45.756 45.100 -0.068 0.000 0.777 345 G HN 2.229 nan 8.290 nan 0.000 0.638 346 T N -1.453 113.015 114.554 -0.143 0.000 3.610 346 T HA 0.490 4.840 4.350 -0.000 0.000 0.209 346 T C 1.002 175.491 174.700 -0.352 0.000 0.889 346 T CA 0.902 62.829 62.100 -0.287 0.000 1.469 346 T CB 0.158 68.846 68.868 -0.300 0.000 1.557 346 T HN 0.760 nan 8.240 nan 0.000 0.431 347 Y N 1.845 122.086 120.300 -0.097 0.000 2.374 347 Y HA 0.744 5.294 4.550 -0.000 0.000 0.322 347 Y C 0.598 176.430 175.900 -0.114 0.000 1.275 347 Y CA -0.610 57.417 58.100 -0.121 0.000 1.307 347 Y CB 1.046 39.436 38.460 -0.117 0.000 1.282 347 Y HN 0.808 nan 8.280 nan 0.000 0.509 348 A N 1.253 124.111 122.820 0.063 0.000 2.593 348 A HA 0.623 4.943 4.320 -0.000 0.000 0.290 348 A C -1.419 176.146 177.584 -0.033 0.000 1.126 348 A CA -0.994 51.036 52.037 -0.011 0.000 0.695 348 A CB 1.904 20.873 19.000 -0.051 0.000 1.290 348 A HN 0.496 nan 8.150 nan 0.000 0.414 349 K N 2.143 122.520 120.400 -0.039 0.000 2.423 349 K HA 0.365 4.685 4.320 -0.000 0.000 0.234 349 K C -2.532 174.051 176.600 -0.028 0.000 1.051 349 K CA -1.511 54.753 56.287 -0.038 0.000 1.021 349 K CB 0.550 33.022 32.500 -0.046 0.000 1.474 349 K HN 0.624 nan 8.250 nan 0.000 0.474 350 P HA 0.177 nan 4.420 nan 0.000 0.276 350 P C -0.457 176.870 177.300 0.046 0.000 1.252 350 P CA -0.599 62.491 63.100 -0.017 0.000 0.802 350 P CB 1.122 32.790 31.700 -0.053 0.000 1.035 351 V N 2.688 122.628 119.914 0.044 0.000 2.383 351 V HA 0.179 4.299 4.120 -0.000 0.000 0.275 351 V C 0.920 177.107 176.094 0.156 0.000 1.036 351 V CA -0.665 61.712 62.300 0.128 0.000 0.889 351 V CB 0.478 32.319 31.823 0.030 0.000 0.985 351 V HN 0.393 nan 8.190 nan 0.000 0.459 352 I N 5.739 126.467 120.570 0.264 0.000 2.775 352 I HA -0.002 4.168 4.170 -0.000 0.000 0.290 352 I C -0.044 176.101 176.117 0.047 0.000 1.203 352 I CA 0.534 61.851 61.300 0.029 0.000 1.433 352 I CB 0.231 38.125 38.000 -0.177 0.000 1.354 352 I HN 0.397 nan 8.210 nan 0.000 0.579 353 L N 8.480 129.701 121.223 -0.003 0.000 2.276 353 L HA 0.410 4.750 4.340 -0.000 0.000 0.286 353 L C -2.235 174.636 176.870 0.003 0.000 1.024 353 L CA -2.013 52.832 54.840 0.009 0.000 0.826 353 L CB 0.598 42.658 42.059 0.003 0.000 1.211 353 L HN 0.308 nan 8.230 nan 0.000 0.422 354 P HA -0.006 nan 4.420 nan 0.000 0.265 354 P C -1.978 175.325 177.300 0.006 0.000 1.187 354 P CA -0.590 62.513 63.100 0.005 0.000 0.766 354 P CB 0.040 31.747 31.700 0.012 0.000 0.820 355 P HA 0.146 nan 4.420 nan 0.000 0.263 355 P C -0.158 177.132 177.300 -0.016 0.000 1.448 355 P CA 0.072 63.167 63.100 -0.007 0.000 0.983 355 P CB 0.471 32.168 31.700 -0.005 0.000 1.481 356 E N 0.153 120.346 120.200 -0.012 0.000 2.428 356 E HA 0.075 4.425 4.350 -0.000 0.000 0.257 356 E C 1.096 177.668 176.600 -0.047 0.000 1.197 356 E CA -0.022 56.368 56.400 -0.016 0.000 0.974 356 E CB 0.941 30.634 29.700 -0.012 0.000 0.976 356 E HN -0.031 nan 8.360 nan 0.000 0.463 357 V N -2.826 117.058 119.914 -0.051 0.000 3.556 357 V HA 0.574 4.694 4.120 -0.000 0.000 0.287 357 V C 0.156 176.185 176.094 -0.108 0.000 1.422 357 V CA 0.307 62.555 62.300 -0.087 0.000 1.038 357 V CB 0.260 32.027 31.823 -0.093 0.000 0.850 357 V HN 0.550 nan 8.190 nan 0.000 0.437 358 A N 0.137 122.897 122.820 -0.099 0.000 2.587 358 A HA 0.916 5.236 4.320 -0.000 0.000 0.293 358 A C -1.365 176.026 177.584 -0.321 0.000 1.087 358 A CA -0.557 51.391 52.037 -0.148 0.000 0.692 358 A CB 2.468 21.428 19.000 -0.068 0.000 1.291 358 A HN 0.571 nan 8.150 nan 0.000 0.407 359 I N -0.167 120.241 120.570 -0.270 0.000 2.913 359 I HA 0.753 4.923 4.170 -0.000 0.000 0.302 359 I C -0.311 175.722 176.117 -0.140 0.000 1.246 359 I CA -0.509 60.591 61.300 -0.333 0.000 1.010 359 I CB 2.374 40.262 38.000 -0.187 0.000 1.259 359 I HN 0.978 nan 8.210 nan 0.000 0.434 360 G N 4.317 112.973 108.800 -0.239 0.000 2.638 360 G HA2 0.783 4.743 3.960 -0.000 0.000 0.302 360 G HA3 0.783 4.743 3.960 -0.000 0.000 0.302 360 G C -1.802 172.822 174.900 -0.460 0.000 1.365 360 G CA -0.499 44.337 45.100 -0.440 0.000 0.987 360 G HN 0.810 nan 8.290 nan 0.000 0.495 361 A N 1.763 124.274 122.820 -0.515 0.000 2.331 361 A HA 0.828 5.148 4.320 -0.000 0.000 0.320 361 A C -0.507 176.851 177.584 -0.377 0.000 1.138 361 A CA -0.562 51.274 52.037 -0.336 0.000 0.790 361 A CB 0.978 19.847 19.000 -0.218 0.000 1.206 361 A HN 0.716 nan 8.150 nan 0.000 0.470 362 L N 2.534 123.601 121.223 -0.260 0.000 2.317 362 L HA 0.711 5.051 4.340 -0.000 0.000 0.281 362 L C 0.910 177.689 176.870 -0.152 0.000 1.024 362 L CA -0.574 54.120 54.840 -0.245 0.000 0.810 362 L CB 1.761 43.679 42.059 -0.236 0.000 1.240 362 L HN 0.808 nan 8.230 nan 0.000 0.427 363 G N 0.959 109.652 108.800 -0.178 0.000 2.702 363 G HA2 0.439 4.399 3.960 -0.000 0.000 0.254 363 G HA3 0.439 4.399 3.960 -0.000 0.000 0.254 363 G C -0.549 174.282 174.900 -0.116 0.000 1.380 363 G CA -0.461 44.548 45.100 -0.152 0.000 1.042 363 G HN 0.440 nan 8.290 nan 0.000 0.557 364 T N 1.015 115.499 114.554 -0.116 0.000 2.870 364 T HA 0.238 4.588 4.350 -0.000 0.000 0.300 364 T C 0.625 175.252 174.700 -0.121 0.000 0.989 364 T CA 0.181 62.225 62.100 -0.093 0.000 1.139 364 T CB 0.414 69.234 68.868 -0.080 0.000 0.920 364 T HN 0.220 nan 8.240 nan 0.000 0.537 365 I N 3.851 124.345 120.570 -0.127 0.000 2.505 365 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 365 I C 0.599 176.650 176.117 -0.110 0.000 1.104 365 I CA 0.233 61.440 61.300 -0.156 0.000 1.387 365 I CB 0.138 37.991 38.000 -0.244 0.000 1.404 365 I HN 0.375 nan 8.210 nan 0.000 0.528 366 K N 5.231 125.566 120.400 -0.107 0.000 2.397 366 K HA 0.633 4.953 4.320 -0.000 0.000 0.253 366 K C -0.684 175.869 176.600 -0.077 0.000 0.932 366 K CA -0.649 55.587 56.287 -0.085 0.000 0.795 366 K CB 1.878 34.323 32.500 -0.093 0.000 1.159 366 K HN 0.660 nan 8.250 nan 0.000 0.424 367 A N 5.788 128.571 122.820 -0.061 0.000 2.457 367 A HA 0.345 4.665 4.320 -0.000 0.000 0.298 367 A C -0.613 176.935 177.584 -0.061 0.000 1.288 367 A CA -0.241 51.762 52.037 -0.056 0.000 0.956 367 A CB -0.490 18.484 19.000 -0.043 0.000 1.135 367 A HN 0.637 nan 8.150 nan 0.000 0.535 368 L N 3.526 124.707 121.223 -0.070 0.000 2.334 368 L HA 0.460 4.800 4.340 -0.000 0.000 0.273 368 L C -2.423 174.393 176.870 -0.090 0.000 1.013 368 L CA -2.472 52.321 54.840 -0.078 0.000 0.816 368 L CB 2.128 44.138 42.059 -0.081 0.000 1.278 368 L HN 0.345 nan 8.230 nan 0.000 0.431 369 P HA 0.259 nan 4.420 nan 0.000 0.271 369 P C -1.024 176.150 177.300 -0.210 0.000 1.233 369 P CA -0.159 62.855 63.100 -0.144 0.000 0.764 369 P CB 0.607 32.218 31.700 -0.148 0.000 0.825 370 R N 2.352 122.722 120.500 -0.215 0.000 2.808 370 R HA 0.471 4.811 4.340 -0.000 0.000 0.272 370 R C -0.621 175.544 176.300 -0.225 0.000 0.995 370 R CA -0.875 55.075 56.100 -0.250 0.000 0.917 370 R CB 1.115 31.349 30.300 -0.111 0.000 1.217 370 R HN 0.274 nan 8.270 nan 0.000 0.471 371 F N 2.084 122.031 119.950 -0.005 0.000 2.443 371 F HA 0.124 4.651 4.527 -0.000 0.000 0.353 371 F C 1.379 177.176 175.800 -0.005 0.000 1.101 371 F CA -0.484 57.514 58.000 -0.003 0.000 1.226 371 F CB 0.350 39.350 39.000 -0.000 0.000 1.140 371 F HN 0.486 nan 8.300 nan 0.000 0.557 372 N N 1.225 120.050 118.700 0.209 0.000 2.431 372 N HA 0.096 4.836 4.740 -0.000 0.000 0.289 372 N C 0.622 176.185 175.510 0.088 0.000 1.277 372 N CA -0.371 52.745 53.050 0.110 0.000 0.972 372 N CB 0.091 38.619 38.487 0.069 0.000 1.143 372 N HN 0.612 nan 8.380 nan 0.000 0.578 373 E N -0.605 119.624 120.200 0.049 0.000 2.153 373 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 373 E C 0.900 177.506 176.600 0.010 0.000 0.988 373 E CA 1.056 57.472 56.400 0.027 0.000 0.811 373 E CB -0.104 29.609 29.700 0.021 0.000 0.746 373 E HN 0.554 nan 8.360 nan 0.000 0.466 374 K N -0.483 119.926 120.400 0.015 0.000 2.555 374 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 374 K C 1.066 177.651 176.600 -0.024 0.000 1.032 374 K CA 0.550 56.837 56.287 -0.000 0.000 1.004 374 K CB 0.158 32.664 32.500 0.010 0.000 0.804 374 K HN 0.183 nan 8.250 nan 0.000 0.496 375 G N 1.657 110.438 108.800 -0.032 0.000 2.160 375 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.251 375 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.251 375 G C -0.561 174.331 174.900 -0.014 0.000 1.008 375 G CA 0.048 45.057 45.100 -0.152 0.000 0.724 375 G HN 0.422 nan 8.290 nan 0.000 0.514 376 E N -0.980 119.309 120.200 0.148 0.000 2.248 376 E HA 0.541 4.891 4.350 -0.000 0.000 0.272 376 E C 0.399 177.198 176.600 0.331 0.000 1.008 376 E CA -0.879 55.649 56.400 0.213 0.000 0.856 376 E CB 1.901 31.664 29.700 0.105 0.000 1.120 376 E HN 0.093 nan 8.360 nan 0.000 0.397 377 V N 2.618 122.669 119.914 0.228 0.000 2.439 377 V HA 0.072 4.192 4.120 -0.000 0.000 0.271 377 V C -0.194 175.908 176.094 0.013 0.000 1.040 377 V CA -0.273 62.057 62.300 0.050 0.000 1.002 377 V CB -0.048 31.767 31.823 -0.013 0.000 1.000 377 V HN 0.754 nan 8.190 nan 0.000 0.477 378 C N 4.544 123.832 119.300 -0.020 0.000 2.719 378 C HA 0.466 4.926 4.460 -0.000 0.000 0.327 378 C C 0.378 175.340 174.990 -0.045 0.000 1.238 378 C CA -1.272 57.736 59.018 -0.017 0.000 1.727 378 C CB 1.815 29.556 27.740 0.002 0.000 2.256 378 C HN 0.847 nan 8.230 nan 0.000 0.489 379 K N 1.531 121.910 120.400 -0.035 0.000 2.316 379 K HA 0.552 4.872 4.320 -0.000 0.000 0.289 379 K C -0.418 176.158 176.600 -0.040 0.000 1.070 379 K CA 0.144 56.407 56.287 -0.040 0.000 0.928 379 K CB 0.351 32.833 32.500 -0.030 0.000 1.039 379 K HN 0.849 nan 8.250 nan 0.000 0.480 380 A N 4.103 126.892 122.820 -0.051 0.000 2.374 380 A HA 0.359 4.679 4.320 -0.000 0.000 0.317 380 A C -1.128 176.422 177.584 -0.058 0.000 1.094 380 A CA -0.852 51.155 52.037 -0.050 0.000 0.765 380 A CB 1.399 20.368 19.000 -0.051 0.000 1.268 380 A HN 0.636 nan 8.150 nan 0.000 0.438 381 Q N 1.833 121.598 119.800 -0.060 0.000 2.349 381 Q HA 0.371 4.711 4.340 -0.000 0.000 0.254 381 Q C -0.762 175.184 176.000 -0.091 0.000 0.980 381 Q CA -0.042 55.715 55.803 -0.076 0.000 0.924 381 Q CB 1.111 29.805 28.738 -0.075 0.000 1.209 381 Q HN 0.547 nan 8.270 nan 0.000 0.445 382 I N 2.937 123.448 120.570 -0.098 0.000 2.404 382 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 382 I C -0.025 176.014 176.117 -0.130 0.000 0.992 382 I CA -0.610 60.629 61.300 -0.102 0.000 1.149 382 I CB 1.544 39.489 38.000 -0.093 0.000 1.315 382 I HN 0.518 nan 8.210 nan 0.000 0.446 383 M N 5.846 125.367 119.600 -0.132 0.000 2.395 383 M HA 0.435 4.915 4.480 -0.000 0.000 0.307 383 M C -1.292 174.900 176.300 -0.179 0.000 1.091 383 M CA -0.495 54.709 55.300 -0.160 0.000 0.919 383 M CB 2.244 34.758 32.600 -0.144 0.000 1.662 383 M HN 0.505 nan 8.290 nan 0.000 0.440 384 N N 1.851 120.382 118.700 -0.283 0.000 2.473 384 N HA 0.556 5.296 4.740 -0.000 0.000 0.291 384 N C -1.425 173.920 175.510 -0.275 0.000 1.083 384 N CA -0.592 52.231 53.050 -0.377 0.000 0.951 384 N CB 2.417 40.324 38.487 -0.966 0.000 1.164 384 N HN 0.353 nan 8.380 nan 0.000 0.480 385 V N 1.066 120.873 119.914 -0.178 0.000 2.604 385 V HA 0.606 4.726 4.120 -0.000 0.000 0.305 385 V C -1.011 174.867 176.094 -0.361 0.000 1.043 385 V CA -0.302 61.791 62.300 -0.345 0.000 0.888 385 V CB 1.773 33.375 31.823 -0.368 0.000 0.995 385 V HN 0.694 nan 8.190 nan 0.000 0.429 386 S N 5.982 121.372 115.700 -0.517 0.000 2.519 386 S HA 0.646 5.116 4.470 -0.000 0.000 0.309 386 S C -1.411 172.848 174.600 -0.568 0.000 1.100 386 S CA -0.405 57.571 58.200 -0.373 0.000 1.059 386 S CB 1.052 64.161 63.200 -0.152 0.000 1.008 386 S HN 0.728 nan 8.310 nan 0.000 0.478 387 W N 1.266 122.555 121.300 -0.020 0.000 2.639 387 W HA 0.683 5.343 4.660 -0.000 0.000 0.347 387 W C 0.169 176.656 176.519 -0.053 0.000 1.067 387 W CA -0.627 56.695 57.345 -0.039 0.000 1.218 387 W CB 1.240 30.725 29.460 0.042 0.000 1.393 387 W HN 0.391 nan 8.180 nan 0.000 0.557 388 S N 1.145 116.959 115.700 0.190 0.000 2.526 388 S HA 0.888 5.358 4.470 -0.000 0.000 0.293 388 S C -0.837 173.777 174.600 0.022 0.000 1.092 388 S CA -0.729 57.525 58.200 0.090 0.000 0.980 388 S CB 1.609 64.873 63.200 0.106 0.000 1.048 388 S HN 0.567 nan 8.310 nan 0.000 0.483 389 A N 1.447 124.268 122.820 0.002 0.000 2.539 389 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 389 A C -1.373 176.161 177.584 -0.084 0.000 1.073 389 A CA -0.704 51.300 52.037 -0.055 0.000 0.700 389 A CB 1.150 20.136 19.000 -0.023 0.000 1.296 389 A HN 0.642 nan 8.150 nan 0.000 0.405 390 D N 0.663 120.990 120.400 -0.122 0.000 2.383 390 D HA 0.059 4.699 4.640 -0.000 0.000 0.245 390 D C 0.562 176.864 176.300 0.003 0.000 1.263 390 D CA 0.236 54.186 54.000 -0.083 0.000 0.936 390 D CB 0.124 40.866 40.800 -0.096 0.000 1.053 390 D HN 0.553 nan 8.370 nan 0.000 0.507 391 H N 3.936 122.999 119.070 -0.012 0.000 2.563 391 H HA 0.084 4.640 4.556 -0.000 0.000 0.272 391 H C 1.385 176.686 175.328 -0.046 0.000 1.005 391 H CA 0.596 56.626 56.048 -0.030 0.000 1.171 391 H CB 0.356 30.121 29.762 0.004 0.000 1.351 391 H HN 0.446 nan 8.280 nan 0.000 0.602 392 R N -0.191 120.374 120.500 0.108 0.000 2.148 392 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 392 R C 1.139 177.460 176.300 0.036 0.000 1.103 392 R CA 1.645 57.775 56.100 0.050 0.000 0.983 392 R CB 0.264 30.576 30.300 0.020 0.000 0.874 392 R HN 0.325 nan 8.270 nan 0.000 0.451 393 I N -4.402 116.181 120.570 0.021 0.000 4.864 393 I HA 0.247 4.417 4.170 -0.000 0.000 0.337 393 I C -0.004 176.091 176.117 -0.035 0.000 1.283 393 I CA -0.236 61.057 61.300 -0.011 0.000 1.350 393 I CB 0.452 38.427 38.000 -0.042 0.000 1.412 393 I HN -0.226 nan 8.210 nan 0.000 0.487 394 I N 4.094 124.620 120.570 -0.073 0.000 2.321 394 I HA 0.333 4.502 4.170 -0.000 0.000 0.291 394 I C -0.499 175.433 176.117 -0.308 0.000 0.998 394 I CA -0.622 60.581 61.300 -0.162 0.000 1.227 394 I CB 0.906 38.790 38.000 -0.193 0.000 1.368 394 I HN 0.193 nan 8.210 nan 0.000 0.466 395 D N 4.384 124.632 120.400 -0.255 0.000 2.387 395 D HA 0.197 4.836 4.640 -0.000 0.000 0.251 395 D C 1.349 177.334 176.300 -0.525 0.000 1.141 395 D CA -0.618 53.179 54.000 -0.338 0.000 0.987 395 D CB 0.881 41.620 40.800 -0.102 0.000 1.116 395 D HN 0.525 nan 8.370 nan 0.000 0.491 396 G N -0.358 108.077 108.800 -0.609 0.000 2.442 396 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 396 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 396 G C 1.439 176.151 174.900 -0.313 0.000 1.141 396 G CA 1.181 45.942 45.100 -0.565 0.000 0.763 396 G HN 0.657 nan 8.290 nan 0.000 0.554 397 A N 0.276 122.962 122.820 -0.224 0.000 1.902 397 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 397 A C 2.541 179.985 177.584 -0.233 0.000 1.181 397 A CA 2.437 54.373 52.037 -0.168 0.000 0.623 397 A CB -0.926 18.026 19.000 -0.081 0.000 0.818 397 A HN 0.296 nan 8.150 nan 0.000 0.443 398 T N -0.461 113.950 114.554 -0.239 0.000 2.746 398 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 398 T C 1.871 176.269 174.700 -0.503 0.000 1.039 398 T CA 1.515 63.430 62.100 -0.309 0.000 1.142 398 T CB -0.415 68.347 68.868 -0.177 0.000 0.866 398 T HN 0.135 nan 8.240 nan 0.000 0.444 399 V N 1.092 120.744 119.914 -0.436 0.000 2.295 399 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 399 V C 2.733 178.456 176.094 -0.617 0.000 1.049 399 V CA 1.997 64.009 62.300 -0.480 0.000 1.024 399 V CB -0.693 30.954 31.823 -0.294 0.000 0.648 399 V HN 0.484 nan 8.190 nan 0.000 0.447 400 S N -0.603 114.675 115.700 -0.704 0.000 2.356 400 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 400 S C 2.158 176.550 174.600 -0.348 0.000 1.032 400 S CA 1.609 59.357 58.200 -0.753 0.000 1.005 400 S CB -0.215 62.706 63.200 -0.465 0.000 0.867 400 S HN 0.551 nan 8.310 nan 0.000 0.449 401 R N -0.712 119.573 120.500 -0.358 0.000 2.115 401 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 401 R C 2.136 178.164 176.300 -0.453 0.000 1.100 401 R CA 1.443 57.369 56.100 -0.290 0.000 0.980 401 R CB -0.455 29.733 30.300 -0.188 0.000 0.875 401 R HN 0.597 nan 8.270 nan 0.000 0.445 402 F N 0.892 120.278 119.950 -0.940 0.000 2.146 402 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 402 F C 2.472 178.096 175.800 -0.294 0.000 1.096 402 F CA 1.480 59.011 58.000 -0.783 0.000 1.275 402 F CB -0.354 38.120 39.000 -0.876 0.000 1.008 402 F HN -0.140 nan 8.300 nan 0.000 0.480 403 S N 0.491 116.002 115.700 -0.316 0.000 2.368 403 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 403 S C 1.943 176.640 174.600 0.163 0.000 1.030 403 S CA 1.711 59.888 58.200 -0.039 0.000 0.999 403 S CB -0.565 62.831 63.200 0.327 0.000 0.844 403 S HN 0.505 nan 8.310 nan 0.000 0.459 404 N N 1.268 120.017 118.700 0.082 0.000 2.084 404 N HA -0.046 4.694 4.740 -0.000 0.000 0.190 404 N C 1.629 177.172 175.510 0.055 0.000 1.030 404 N CA 1.098 54.213 53.050 0.109 0.000 0.849 404 N CB -0.785 37.748 38.487 0.077 0.000 1.012 404 N HN 0.342 nan 8.380 nan 0.000 0.423 405 L N -0.270 120.948 121.223 -0.009 0.000 2.046 405 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 405 L C 2.105 178.945 176.870 -0.051 0.000 1.077 405 L CA 1.493 56.294 54.840 -0.064 0.000 0.747 405 L CB -0.825 41.256 42.059 0.037 0.000 0.896 405 L HN 0.329 nan 8.230 nan 0.000 0.432 406 W N 0.856 122.025 121.300 -0.218 0.000 2.355 406 W HA -0.253 4.407 4.660 -0.000 0.000 0.309 406 W C 2.679 179.254 176.519 0.093 0.000 1.206 406 W CA 2.401 59.707 57.345 -0.065 0.000 1.284 406 W CB -0.192 29.093 29.460 -0.292 0.000 1.145 406 W HN 0.181 nan 8.180 nan 0.000 0.502 407 K N -0.133 120.374 120.400 0.178 0.000 2.147 407 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 407 K C 2.283 178.839 176.600 -0.073 0.000 1.049 407 K CA 1.766 58.061 56.287 0.013 0.000 0.936 407 K CB -0.562 32.061 32.500 0.205 0.000 0.722 407 K HN 0.122 nan 8.250 nan 0.000 0.446 408 S N -0.599 115.075 115.700 -0.043 0.000 2.406 408 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 408 S C 1.601 176.152 174.600 -0.081 0.000 1.020 408 S CA 0.591 58.755 58.200 -0.059 0.000 0.965 408 S CB -0.296 62.896 63.200 -0.014 0.000 0.798 408 S HN 0.451 nan 8.310 nan 0.000 0.488 409 Y N 1.437 121.744 120.300 0.012 0.000 2.373 409 Y HA 0.192 4.742 4.550 -0.000 0.000 0.293 409 Y C 1.876 177.720 175.900 -0.093 0.000 1.129 409 Y CA 0.603 58.714 58.100 0.018 0.000 1.226 409 Y CB -0.221 38.266 38.460 0.045 0.000 1.000 409 Y HN 0.266 nan 8.280 nan 0.000 0.549 410 L N -1.327 119.865 121.223 -0.052 0.000 2.298 410 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 410 L C 2.011 178.798 176.870 -0.138 0.000 1.084 410 L CA 0.600 55.370 54.840 -0.118 0.000 0.816 410 L CB -0.253 41.651 42.059 -0.259 0.000 0.967 410 L HN 0.045 nan 8.230 nan 0.000 0.460 411 E N 0.695 120.797 120.200 -0.162 0.000 2.107 411 E HA -0.032 4.317 4.350 -0.000 0.000 0.191 411 E C 0.166 176.625 176.600 -0.235 0.000 0.982 411 E CA 0.638 56.939 56.400 -0.165 0.000 0.809 411 E CB 0.126 29.745 29.700 -0.135 0.000 0.756 411 E HN 0.499 nan 8.360 nan 0.000 0.459 412 N N 1.527 120.002 118.700 -0.376 0.000 2.976 412 N HA 0.131 4.871 4.740 -0.000 0.000 0.255 412 N C -2.392 172.890 175.510 -0.379 0.000 1.312 412 N CA -1.059 51.634 53.050 -0.594 0.000 0.897 412 N CB 1.383 38.993 38.487 -1.461 0.000 1.184 412 N HN -0.013 nan 8.380 nan 0.000 0.497 413 P HA -0.061 nan 4.420 nan 0.000 0.228 413 P C 1.263 178.615 177.300 0.087 0.000 1.151 413 P CA 0.607 63.707 63.100 0.000 0.000 0.770 413 P CB 0.352 32.043 31.700 -0.015 0.000 0.786 414 A N -1.328 121.529 122.820 0.062 0.000 2.067 414 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 414 A C 1.660 179.455 177.584 0.352 0.000 1.158 414 A CA 0.976 53.116 52.037 0.171 0.000 0.661 414 A CB -1.480 17.613 19.000 0.155 0.000 0.801 414 A HN 0.045 nan 8.150 nan 0.000 0.452 415 F N -0.288 119.748 119.950 0.143 0.000 2.216 415 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 415 F C 2.350 178.331 175.800 0.302 0.000 1.085 415 F CA 0.656 58.781 58.000 0.209 0.000 1.326 415 F CB -0.944 38.176 39.000 0.200 0.000 1.027 415 F HN 0.185 nan 8.300 nan 0.000 0.497 416 M N -0.970 118.897 119.600 0.446 0.000 2.213 416 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 416 M C 2.333 178.707 176.300 0.124 0.000 1.062 416 M CA 1.185 56.585 55.300 0.166 0.000 1.105 416 M CB -0.446 32.209 32.600 0.091 0.000 1.385 416 M HN 0.122 nan 8.290 nan 0.000 0.417 417 L N 0.285 121.602 121.223 0.158 0.000 2.141 417 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 417 L C 2.242 179.172 176.870 0.100 0.000 1.094 417 L CA 1.114 56.021 54.840 0.112 0.000 0.763 417 L CB -0.407 41.721 42.059 0.115 0.000 0.908 417 L HN 0.392 nan 8.230 nan 0.000 0.437 418 L N -0.361 120.939 121.223 0.129 0.000 2.042 418 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 418 L C 1.583 178.493 176.870 0.067 0.000 1.076 418 L CA 1.835 56.730 54.840 0.092 0.000 0.749 418 L CB -0.201 41.912 42.059 0.091 0.000 0.893 418 L HN 0.368 nan 8.230 nan 0.000 0.432 419 D N -0.915 119.527 120.400 0.070 0.000 2.407 419 D HA 0.195 4.835 4.640 -0.000 0.000 0.208 419 D C 0.616 176.931 176.300 0.024 0.000 1.083 419 D CA 0.018 54.046 54.000 0.046 0.000 0.844 419 D CB 0.517 41.352 40.800 0.059 0.000 0.967 419 D HN 0.236 nan 8.370 nan 0.000 0.506 420 L N 1.659 122.895 121.223 0.021 0.000 2.417 420 L HA 0.261 4.601 4.340 -0.000 0.000 0.268 420 L C 0.852 177.731 176.870 0.014 0.000 1.158 420 L CA -0.105 54.742 54.840 0.012 0.000 0.819 420 L CB 0.731 42.797 42.059 0.011 0.000 1.112 420 L HN -0.154 nan 8.230 nan 0.000 0.458 421 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