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 2ii3_1_A 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 3.961 3.960 0.001 0.000 0.244 188 G C 0.000 174.898 174.900 -0.004 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 189 K N 0.939 121.337 120.400 -0.004 0.000 2.508 189 K HA 0.459 4.779 4.320 0.001 0.000 0.260 189 K C -1.755 174.842 176.600 -0.005 0.000 0.949 189 K CA -0.965 55.320 56.287 -0.004 0.000 0.834 189 K CB 2.293 34.791 32.500 -0.003 0.000 1.365 189 K HN -0.033 nan 8.250 nan 0.000 0.437 190 D N 1.584 121.981 120.400 -0.005 0.000 2.382 190 D HA 0.138 4.779 4.640 0.001 0.000 0.240 190 D C -0.260 176.036 176.300 -0.006 0.000 1.146 190 D CA 0.349 54.345 54.000 -0.006 0.000 0.897 190 D CB 0.683 41.479 40.800 -0.006 0.000 1.197 190 D HN 0.237 nan 8.370 nan 0.000 0.432 191 R N 0.365 120.860 120.500 -0.008 0.000 2.510 191 R HA 0.294 4.634 4.340 0.001 0.000 0.287 191 R C -1.337 174.957 176.300 -0.010 0.000 1.084 191 R CA -0.480 55.615 56.100 -0.008 0.000 0.934 191 R CB 1.120 31.415 30.300 -0.008 0.000 1.201 191 R HN 0.354 nan 8.270 nan 0.000 0.431 192 T N 2.617 117.165 114.554 -0.008 0.000 2.875 192 T HA 0.365 4.715 4.350 0.001 0.000 0.284 192 T C -0.767 173.928 174.700 -0.009 0.000 0.995 192 T CA -0.483 61.612 62.100 -0.010 0.000 1.060 192 T CB 1.635 70.499 68.868 -0.007 0.000 0.967 192 T HN 0.553 nan 8.240 nan 0.000 0.476 193 E N 1.742 121.935 120.200 -0.012 0.000 2.343 193 E HA 0.518 4.868 4.350 0.001 0.000 0.278 193 E C -2.650 173.944 176.600 -0.011 0.000 0.910 193 E CA -1.678 54.714 56.400 -0.012 0.000 0.757 193 E CB 1.173 30.859 29.700 -0.024 0.000 1.218 193 E HN 0.335 nan 8.360 nan 0.000 0.435 194 P HA 0.168 nan 4.420 nan 0.000 0.275 194 P C -1.125 176.176 177.300 0.001 0.000 1.228 194 P CA -0.557 62.546 63.100 0.004 0.000 0.786 194 P CB 0.701 32.411 31.700 0.017 0.000 0.927 195 V N 3.638 123.554 119.914 0.003 0.000 2.415 195 V HA 0.177 4.298 4.120 0.001 0.000 0.267 195 V C 0.605 176.740 176.094 0.068 0.000 1.042 195 V CA 0.439 62.750 62.300 0.018 0.000 1.000 195 V CB -0.661 31.172 31.823 0.016 0.000 1.015 195 V HN 0.537 nan 8.190 nan 0.000 0.478 196 K N 2.626 123.109 120.400 0.138 0.000 2.469 196 K HA 0.773 5.093 4.320 0.001 0.000 0.268 196 K C 0.559 177.273 176.600 0.191 0.000 1.027 196 K CA -0.147 56.220 56.287 0.134 0.000 0.893 196 K CB 2.258 34.816 32.500 0.095 0.000 1.460 196 K HN 0.805 nan 8.250 nan 0.000 0.449 197 G N 0.850 109.705 108.800 0.092 0.000 2.528 197 G HA2 -0.351 3.609 3.960 0.001 0.000 0.262 197 G HA3 -0.351 3.609 3.960 0.001 0.000 0.262 197 G C 0.273 175.179 174.900 0.009 0.000 1.200 197 G CA 0.423 45.556 45.100 0.056 0.000 0.951 197 G HN 0.544 nan 8.290 nan 0.000 0.566 198 F N 1.688 121.517 119.950 -0.202 0.000 2.722 198 F HA 0.165 4.693 4.527 0.001 0.000 0.298 198 F C 2.342 178.016 175.800 -0.211 0.000 1.175 198 F CA 1.754 59.634 58.000 -0.200 0.000 1.462 198 F CB -0.087 38.784 39.000 -0.216 0.000 1.111 198 F HN 0.494 nan 8.300 nan 0.000 0.592 199 H N -1.727 117.415 119.070 0.120 0.000 2.512 199 H HA 0.009 4.566 4.556 0.001 0.000 0.279 199 H C 2.125 177.458 175.328 0.008 0.000 0.999 199 H CA 0.656 56.745 56.048 0.070 0.000 1.283 199 H CB 0.126 29.922 29.762 0.057 0.000 1.421 199 H HN 0.123 nan 8.280 nan 0.000 0.554 200 K N 0.570 121.004 120.400 0.058 0.000 2.155 200 K HA 0.003 4.323 4.320 0.001 0.000 0.203 200 K C 2.245 178.820 176.600 -0.043 0.000 1.052 200 K CA 0.693 56.984 56.287 0.007 0.000 0.948 200 K CB 0.098 32.587 32.500 -0.018 0.000 0.728 200 K HN 0.251 nan 8.250 nan 0.000 0.448 201 A N 0.984 123.734 122.820 -0.116 0.000 1.930 201 A HA -0.172 4.148 4.320 0.001 0.000 0.217 201 A C 2.038 179.588 177.584 -0.057 0.000 1.175 201 A CA 1.283 53.234 52.037 -0.143 0.000 0.627 201 A CB -0.376 18.439 19.000 -0.308 0.000 0.815 201 A HN 0.308 nan 8.150 nan 0.000 0.443 202 M N -0.316 119.282 119.600 -0.004 0.000 2.159 202 M HA -0.121 4.360 4.480 0.001 0.000 0.263 202 M C 1.875 178.186 176.300 0.018 0.000 1.063 202 M CA 1.455 56.772 55.300 0.028 0.000 1.110 202 M CB -0.190 32.451 32.600 0.068 0.000 1.374 202 M HN 0.245 nan 8.290 nan 0.000 0.411 203 V N 0.410 120.335 119.914 0.017 0.000 2.295 203 V HA -0.316 3.805 4.120 0.001 0.000 0.246 203 V C 2.267 178.361 176.094 -0.001 0.000 1.049 203 V CA 1.985 64.290 62.300 0.010 0.000 1.024 203 V CB -0.785 31.045 31.823 0.011 0.000 0.648 203 V HN 0.482 nan 8.190 nan 0.000 0.447 204 K N -0.383 120.010 120.400 -0.011 0.000 2.001 204 K HA -0.157 4.164 4.320 0.001 0.000 0.208 204 K C 2.322 178.916 176.600 -0.010 0.000 1.048 204 K CA 1.915 58.192 56.287 -0.016 0.000 0.932 204 K CB -0.352 32.129 32.500 -0.031 0.000 0.715 204 K HN 0.493 nan 8.250 nan 0.000 0.437 205 T N 1.440 115.988 114.554 -0.011 0.000 2.652 205 T HA -0.161 4.189 4.350 0.001 0.000 0.267 205 T C 1.801 176.507 174.700 0.011 0.000 1.039 205 T CA 1.419 63.518 62.100 -0.001 0.000 1.153 205 T CB -0.054 68.814 68.868 0.000 0.000 0.863 205 T HN 0.147 nan 8.240 nan 0.000 0.428 206 M N 1.389 120.995 119.600 0.011 0.000 2.175 206 M HA 0.028 4.509 4.480 0.001 0.000 0.264 206 M C 2.603 178.908 176.300 0.008 0.000 1.063 206 M CA 1.064 56.371 55.300 0.012 0.000 1.119 206 M CB -1.426 31.178 32.600 0.007 0.000 1.377 206 M HN 0.161 nan 8.290 nan 0.000 0.415 207 S N 1.290 116.993 115.700 0.004 0.000 2.370 207 S HA -0.098 4.373 4.470 0.001 0.000 0.226 207 S C 2.107 176.714 174.600 0.011 0.000 1.033 207 S CA 1.426 59.628 58.200 0.003 0.000 1.011 207 S CB -0.425 62.775 63.200 -0.000 0.000 0.852 207 S HN 0.584 nan 8.310 nan 0.000 0.457 208 A N 1.395 124.223 122.820 0.013 0.000 1.969 208 A HA 0.228 4.549 4.320 0.001 0.000 0.218 208 A C 2.279 179.885 177.584 0.036 0.000 1.169 208 A CA 1.410 53.458 52.037 0.018 0.000 0.635 208 A CB -0.884 18.123 19.000 0.011 0.000 0.810 208 A HN 0.515 nan 8.150 nan 0.000 0.445 209 A N -0.299 122.552 122.820 0.052 0.000 2.125 209 A HA 0.052 4.373 4.320 0.001 0.000 0.219 209 A C 1.913 179.573 177.584 0.128 0.000 1.156 209 A CA 1.062 53.166 52.037 0.111 0.000 0.671 209 A CB -0.574 18.506 19.000 0.134 0.000 0.794 209 A HN 0.492 nan 8.150 nan 0.000 0.459 210 L N -0.858 120.399 121.223 0.057 0.000 2.362 210 L HA -0.110 4.231 4.340 0.001 0.000 0.219 210 L C 1.839 178.743 176.870 0.056 0.000 1.134 210 L CA 0.742 55.605 54.840 0.038 0.000 0.807 210 L CB -0.240 41.826 42.059 0.012 0.000 0.927 210 L HN 0.228 nan 8.230 nan 0.000 0.447 211 K N 0.311 120.746 120.400 0.059 0.000 2.459 211 K HA 0.190 4.510 4.320 0.001 0.000 0.193 211 K C 0.611 177.251 176.600 0.066 0.000 1.030 211 K CA 0.435 56.751 56.287 0.048 0.000 1.026 211 K CB 0.249 32.767 32.500 0.030 0.000 0.809 211 K HN 0.304 nan 8.250 nan 0.000 0.504 212 I N 3.664 124.301 120.570 0.112 0.000 2.304 212 I HA 0.126 4.297 4.170 0.001 0.000 0.291 212 I C -2.364 173.881 176.117 0.213 0.000 1.018 212 I CA -2.396 58.968 61.300 0.107 0.000 1.260 212 I CB 1.216 39.238 38.000 0.038 0.000 1.390 212 I HN -0.288 nan 8.210 nan 0.000 0.475 213 P HA 0.121 nan 4.420 nan 0.000 0.273 213 P C -0.910 176.532 177.300 0.237 0.000 1.319 213 P CA -0.143 63.067 63.100 0.184 0.000 0.885 213 P CB -0.030 31.739 31.700 0.115 0.000 1.015 214 H N 2.647 121.781 119.070 0.107 0.000 2.767 214 H HA 0.260 4.817 4.556 0.001 0.000 0.316 214 H C -0.342 175.113 175.328 0.213 0.000 1.059 214 H CA 0.111 56.232 56.048 0.123 0.000 1.461 214 H CB -0.140 29.657 29.762 0.059 0.000 1.475 214 H HN 0.299 nan 8.280 nan 0.000 0.531 215 F N 2.587 122.633 119.950 0.159 0.000 2.420 215 F HA 0.538 5.066 4.527 0.001 0.000 0.342 215 F C 0.448 176.334 175.800 0.144 0.000 1.113 215 F CA -0.955 57.145 58.000 0.166 0.000 1.059 215 F CB 1.110 40.174 39.000 0.107 0.000 1.128 215 F HN 0.526 nan 8.300 nan 0.000 0.475 216 G N 5.111 113.556 108.800 -0.592 0.000 2.343 216 G HA2 0.434 4.394 3.960 0.001 0.000 0.319 216 G HA3 0.434 4.394 3.960 0.001 0.000 0.319 216 G C -2.411 172.031 174.900 -0.763 0.000 1.126 216 G CA -0.476 44.325 45.100 -0.498 0.000 0.889 216 G HN 0.760 nan 8.290 nan 0.000 0.457 217 Y N 1.566 121.594 120.300 -0.453 0.000 2.386 217 Y HA 0.581 5.132 4.550 0.001 0.000 0.334 217 Y C -0.486 175.428 175.900 0.022 0.000 1.002 217 Y CA -1.179 56.790 58.100 -0.219 0.000 1.068 217 Y CB 1.316 39.759 38.460 -0.029 0.000 1.203 217 Y HN 0.668 nan 8.280 nan 0.000 0.443 218 C N 4.060 123.040 119.300 -0.534 0.000 2.913 218 C HA 0.815 5.275 4.460 0.001 0.000 0.322 218 C C -0.994 173.776 174.990 -0.368 0.000 1.292 218 C CA -0.504 58.335 59.018 -0.298 0.000 1.649 218 C CB 1.943 29.540 27.740 -0.238 0.000 2.139 218 C HN 0.922 nan 8.230 nan 0.000 0.475 219 D N -0.672 119.728 120.400 -0.000 0.000 2.671 219 D HA 0.364 5.005 4.640 0.001 0.000 0.273 219 D C -1.590 174.790 176.300 0.132 0.000 1.264 219 D CA -0.310 53.722 54.000 0.053 0.000 0.788 219 D CB 1.519 42.376 40.800 0.094 0.000 1.324 219 D HN 0.802 nan 8.370 nan 0.000 0.424 220 E N -0.174 120.081 120.200 0.092 0.000 2.202 220 E HA 0.629 4.980 4.350 0.001 0.000 0.272 220 E C -1.228 175.394 176.600 0.036 0.000 0.951 220 E CA -0.947 55.468 56.400 0.025 0.000 0.813 220 E CB 2.422 32.120 29.700 -0.003 0.000 1.151 220 E HN 0.078 nan 8.360 nan 0.000 0.398 221 V N 2.011 121.923 119.914 -0.003 0.000 2.604 221 V HA 0.237 4.358 4.120 0.001 0.000 0.305 221 V C -1.387 174.672 176.094 -0.057 0.000 1.043 221 V CA -0.781 61.508 62.300 -0.017 0.000 0.888 221 V CB 1.870 33.667 31.823 -0.044 0.000 0.995 221 V HN 0.881 nan 8.190 nan 0.000 0.429 222 D N 5.495 125.863 120.400 -0.052 0.000 2.411 222 D HA 0.250 4.890 4.640 0.001 0.000 0.225 222 D C 0.655 176.913 176.300 -0.071 0.000 1.156 222 D CA -0.003 53.962 54.000 -0.058 0.000 0.874 222 D CB 1.080 41.855 40.800 -0.042 0.000 1.034 222 D HN 0.587 nan 8.370 nan 0.000 0.502 223 L N 3.154 124.331 121.223 -0.077 0.000 2.629 223 L HA 0.025 4.366 4.340 0.001 0.000 0.230 223 L C 1.897 178.737 176.870 -0.049 0.000 1.151 223 L CA -0.027 54.772 54.840 -0.069 0.000 0.924 223 L CB -0.173 41.827 42.059 -0.098 0.000 1.137 223 L HN 0.330 nan 8.230 nan 0.000 0.457 224 T N -0.684 113.841 114.554 -0.048 0.000 2.635 224 T HA -0.220 4.131 4.350 0.001 0.000 0.267 224 T C 1.777 176.458 174.700 -0.032 0.000 1.040 224 T CA 1.372 63.451 62.100 -0.034 0.000 1.156 224 T CB -0.028 68.820 68.868 -0.033 0.000 0.863 224 T HN 0.270 nan 8.240 nan 0.000 0.430 225 E N 0.736 120.906 120.200 -0.049 0.000 2.077 225 E HA -0.007 4.343 4.350 0.001 0.000 0.193 225 E C 2.236 178.792 176.600 -0.075 0.000 0.989 225 E CA 0.583 56.947 56.400 -0.060 0.000 0.800 225 E CB -0.461 29.193 29.700 -0.077 0.000 0.746 225 E HN 0.396 nan 8.360 nan 0.000 0.452 226 L N 0.535 121.709 121.223 -0.081 0.000 2.046 226 L HA -0.166 4.175 4.340 0.001 0.000 0.208 226 L C 2.392 179.222 176.870 -0.068 0.000 1.077 226 L CA 0.912 55.670 54.840 -0.137 0.000 0.747 226 L CB -0.252 41.747 42.059 -0.101 0.000 0.896 226 L HN 0.006 nan 8.230 nan 0.000 0.432 227 V N 0.363 120.338 119.914 0.102 0.000 2.282 227 V HA -0.381 3.739 4.120 0.001 0.000 0.249 227 V C 2.577 178.678 176.094 0.011 0.000 1.057 227 V CA 2.334 64.741 62.300 0.178 0.000 1.032 227 V CB -0.641 31.276 31.823 0.156 0.000 0.645 227 V HN 0.491 nan 8.190 nan 0.000 0.447 228 K N -0.453 119.935 120.400 -0.020 0.000 2.001 228 K HA -0.202 4.119 4.320 0.001 0.000 0.208 228 K C 2.211 178.771 176.600 -0.067 0.000 1.048 228 K CA 1.655 57.919 56.287 -0.037 0.000 0.932 228 K CB -0.326 32.156 32.500 -0.031 0.000 0.715 228 K HN 0.289 nan 8.250 nan 0.000 0.437 229 L N 2.222 123.387 121.223 -0.098 0.000 1.997 229 L HA -0.245 4.095 4.340 0.001 0.000 0.216 229 L C 2.446 179.234 176.870 -0.136 0.000 1.074 229 L CA 1.990 56.760 54.840 -0.117 0.000 0.763 229 L CB -0.867 41.086 42.059 -0.177 0.000 0.890 229 L HN 0.236 nan 8.230 nan 0.000 0.434 230 R N -0.885 119.460 120.500 -0.259 0.000 2.081 230 R HA -0.158 4.183 4.340 0.001 0.000 0.235 230 R C 2.070 178.289 176.300 -0.136 0.000 1.131 230 R CA 1.469 57.415 56.100 -0.257 0.000 0.960 230 R CB -0.202 29.758 30.300 -0.566 0.000 0.856 230 R HN 0.459 nan 8.270 nan 0.000 0.436 231 E N 1.057 121.186 120.200 -0.118 0.000 2.085 231 E HA -0.227 4.124 4.350 0.001 0.000 0.194 231 E C 1.818 178.392 176.600 -0.044 0.000 0.994 231 E CA 1.860 58.218 56.400 -0.071 0.000 0.801 231 E CB -0.163 29.508 29.700 -0.050 0.000 0.743 231 E HN 0.697 nan 8.360 nan 0.000 0.453 232 E N 0.510 120.689 120.200 -0.035 0.000 2.204 232 E HA -0.107 4.243 4.350 0.001 0.000 0.194 232 E C 2.132 178.735 176.600 0.005 0.000 0.989 232 E CA 0.647 57.039 56.400 -0.014 0.000 0.824 232 E CB -0.273 29.421 29.700 -0.011 0.000 0.756 232 E HN 0.237 nan 8.360 nan 0.000 0.477 233 L N 0.473 121.708 121.223 0.020 0.000 2.477 233 L HA 0.070 4.410 4.340 0.001 0.000 0.220 233 L C 2.350 179.258 176.870 0.063 0.000 1.106 233 L CA 0.198 55.074 54.840 0.059 0.000 0.851 233 L CB -0.074 42.061 42.059 0.127 0.000 0.994 233 L HN 0.042 nan 8.230 nan 0.000 0.462 234 K N 0.821 121.240 120.400 0.032 0.000 2.044 234 K HA -0.164 4.157 4.320 0.001 0.000 0.210 234 K C -0.498 176.152 176.600 0.083 0.000 1.049 234 K CA 1.584 57.894 56.287 0.039 0.000 0.927 234 K CB -1.079 31.410 32.500 -0.018 0.000 0.713 234 K HN 0.276 nan 8.250 nan 0.000 0.443 235 P HA -0.124 nan 4.420 nan 0.000 0.222 235 P C 1.149 178.533 177.300 0.140 0.000 1.147 235 P CA 1.094 64.246 63.100 0.087 0.000 0.790 235 P CB -0.091 31.623 31.700 0.022 0.000 0.780 236 I N -0.103 120.523 120.570 0.092 0.000 2.400 236 I HA -0.006 4.164 4.170 0.001 0.000 0.248 236 I C 2.500 178.665 176.117 0.079 0.000 1.109 236 I CA 0.695 62.027 61.300 0.054 0.000 1.425 236 I CB -2.264 35.738 38.000 0.003 0.000 1.094 236 I HN -0.107 nan 8.210 nan 0.000 0.425 237 A N 1.127 124.036 122.820 0.148 0.000 1.898 237 A HA -0.222 4.098 4.320 0.001 0.000 0.216 237 A C 2.335 180.055 177.584 0.226 0.000 1.181 237 A CA 1.403 53.586 52.037 0.243 0.000 0.620 237 A CB -1.170 17.968 19.000 0.230 0.000 0.819 237 A HN 0.407 nan 8.150 nan 0.000 0.442 238 F N 0.997 120.982 119.950 0.059 0.000 2.186 238 F HA -0.002 4.525 4.527 0.001 0.000 0.299 238 F C 2.341 178.163 175.800 0.036 0.000 1.090 238 F CA 1.275 59.300 58.000 0.040 0.000 1.307 238 F CB -0.179 38.833 39.000 0.019 0.000 1.019 238 F HN 0.228 nan 8.300 nan 0.000 0.489 239 A N 0.538 123.459 122.820 0.168 0.000 2.070 239 A HA -0.123 4.197 4.320 0.001 0.000 0.220 239 A C 2.117 179.670 177.584 -0.052 0.000 1.159 239 A CA 1.362 53.418 52.037 0.032 0.000 0.656 239 A CB -0.618 18.435 19.000 0.087 0.000 0.800 239 A HN 0.512 nan 8.150 nan 0.000 0.453 240 R N -1.698 118.797 120.500 -0.008 0.000 2.317 240 R HA 0.252 4.592 4.340 0.001 0.000 0.208 240 R C 1.134 177.463 176.300 0.048 0.000 0.914 240 R CA 0.543 56.661 56.100 0.030 0.000 1.060 240 R CB 0.130 30.477 30.300 0.079 0.000 1.015 240 R HN 0.627 nan 8.270 nan 0.000 0.498 241 G N 0.921 109.680 108.800 -0.068 0.000 2.132 241 G HA2 -0.203 3.757 3.960 0.001 0.000 0.234 241 G HA3 -0.203 3.757 3.960 0.001 0.000 0.234 241 G C -0.105 174.767 174.900 -0.046 0.000 0.989 241 G CA -0.320 44.708 45.100 -0.120 0.000 0.676 241 G HN 0.102 nan 8.290 nan 0.000 0.522 242 I N 0.402 120.989 120.570 0.028 0.000 2.474 242 I HA 0.426 4.596 4.170 0.001 0.000 0.294 242 I C 0.440 176.584 176.117 0.045 0.000 1.005 242 I CA -1.487 59.814 61.300 0.002 0.000 1.113 242 I CB 1.678 39.639 38.000 -0.065 0.000 1.289 242 I HN 0.034 nan 8.210 nan 0.000 0.436 243 K N 4.933 125.342 120.400 0.015 0.000 2.234 243 K HA 0.440 4.760 4.320 0.001 0.000 0.282 243 K C -0.727 175.872 176.600 -0.002 0.000 1.039 243 K CA -0.606 55.704 56.287 0.039 0.000 0.928 243 K CB 1.363 33.882 32.500 0.031 0.000 1.039 243 K HN 0.281 nan 8.250 nan 0.000 0.470 244 L N 2.991 124.220 121.223 0.010 0.000 2.295 244 L HA 0.245 4.586 4.340 0.001 0.000 0.281 244 L C -0.027 176.810 176.870 -0.055 0.000 1.018 244 L CA 0.088 54.915 54.840 -0.021 0.000 0.841 244 L CB 0.891 42.968 42.059 0.030 0.000 1.218 244 L HN 0.760 nan 8.230 nan 0.000 0.424 245 S N 3.384 119.047 115.700 -0.062 0.000 2.566 245 S HA 0.419 4.890 4.470 0.001 0.000 0.277 245 S C 0.957 175.465 174.600 -0.152 0.000 1.150 245 S CA -0.256 57.885 58.200 -0.098 0.000 1.032 245 S CB 0.065 63.276 63.200 0.020 0.000 1.157 245 S HN 0.447 nan 8.310 nan 0.000 0.507 246 F N 0.217 120.120 119.950 -0.078 0.000 2.512 246 F HA 0.166 4.694 4.527 0.001 0.000 0.296 246 F C 2.484 177.953 175.800 -0.552 0.000 1.110 246 F CA 0.225 58.026 58.000 -0.331 0.000 1.446 246 F CB -0.376 38.250 39.000 -0.623 0.000 1.092 246 F HN 0.243 nan 8.300 nan 0.000 0.554 247 M N 0.276 119.820 119.600 -0.093 0.000 2.080 247 M HA -0.132 4.349 4.480 0.001 0.000 0.260 247 M C -0.506 175.830 176.300 0.061 0.000 1.068 247 M CA 1.874 57.199 55.300 0.042 0.000 1.109 247 M CB -2.323 30.366 32.600 0.149 0.000 1.342 247 M HN -0.052 nan 8.290 nan 0.000 0.405 248 P HA -0.136 nan 4.420 nan 0.000 0.218 248 P C 1.396 178.592 177.300 -0.173 0.000 1.148 248 P CA 1.282 64.291 63.100 -0.151 0.000 0.822 248 P CB -0.242 31.257 31.700 -0.335 0.000 0.784 249 F N -2.133 117.785 119.950 -0.053 0.000 2.113 249 F HA -0.112 4.416 4.527 0.001 0.000 0.297 249 F C 2.117 178.028 175.800 0.184 0.000 1.103 249 F CA 1.110 59.109 58.000 -0.001 0.000 1.248 249 F CB -1.413 37.534 39.000 -0.088 0.000 0.999 249 F HN -0.171 nan 8.300 nan 0.000 0.475 250 F N -0.257 119.943 119.950 0.417 0.000 2.161 250 F HA -0.188 4.339 4.527 0.001 0.000 0.300 250 F C 2.159 178.308 175.800 0.582 0.000 1.089 250 F CA 0.701 59.007 58.000 0.510 0.000 1.282 250 F CB -1.384 37.963 39.000 0.578 0.000 1.010 250 F HN -0.064 nan 8.300 nan 0.000 0.485 251 L N -0.122 121.435 121.223 0.556 0.000 2.072 251 L HA -0.122 4.219 4.340 0.001 0.000 0.205 251 L C 2.391 179.457 176.870 0.326 0.000 1.079 251 L CA 1.530 56.620 54.840 0.417 0.000 0.752 251 L CB -1.412 40.806 42.059 0.266 0.000 0.906 251 L HN 0.011 nan 8.230 nan 0.000 0.436 252 K N 0.107 120.643 120.400 0.227 0.000 2.057 252 K HA -0.044 4.276 4.320 0.001 0.000 0.206 252 K C 2.047 178.741 176.600 0.157 0.000 1.050 252 K CA 1.453 57.824 56.287 0.140 0.000 0.935 252 K CB -0.368 32.156 32.500 0.039 0.000 0.715 252 K HN 0.200 nan 8.250 nan 0.000 0.439 253 A N 0.427 123.386 122.820 0.232 0.000 1.902 253 A HA -0.042 4.278 4.320 0.001 0.000 0.217 253 A C 2.347 180.248 177.584 0.528 0.000 1.181 253 A CA 1.968 54.157 52.037 0.252 0.000 0.623 253 A CB -0.995 18.101 19.000 0.160 0.000 0.818 253 A HN 0.395 nan 8.150 nan 0.000 0.443 254 A N -0.836 122.408 122.820 0.706 0.000 1.933 254 A HA -0.094 4.226 4.320 0.001 0.000 0.218 254 A C 2.471 180.220 177.584 0.275 0.000 1.175 254 A CA 2.130 54.517 52.037 0.583 0.000 0.628 254 A CB -0.916 18.399 19.000 0.525 0.000 0.814 254 A HN 0.559 nan 8.150 nan 0.000 0.444 255 S N -0.406 115.429 115.700 0.224 0.000 2.356 255 S HA -0.108 4.363 4.470 0.001 0.000 0.223 255 S C 1.950 176.702 174.600 0.254 0.000 1.032 255 S CA 1.463 59.797 58.200 0.222 0.000 1.005 255 S CB -0.501 62.888 63.200 0.315 0.000 0.867 255 S HN 0.490 nan 8.310 nan 0.000 0.449 256 L N 0.780 122.119 121.223 0.194 0.000 2.079 256 L HA -0.039 4.301 4.340 0.001 0.000 0.210 256 L C 2.801 179.874 176.870 0.337 0.000 1.081 256 L CA 1.296 56.234 54.840 0.163 0.000 0.752 256 L CB -0.964 40.993 42.059 -0.168 0.000 0.896 256 L HN 0.492 nan 8.230 nan 0.000 0.433 257 G N -0.126 108.933 108.800 0.432 0.000 2.408 257 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 257 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 257 G C 1.592 176.808 174.900 0.526 0.000 1.150 257 G CA 0.323 45.732 45.100 0.514 0.000 0.776 257 G HN 0.248 nan 8.290 nan 0.000 0.542 258 L N 0.111 121.507 121.223 0.289 0.000 2.275 258 L HA 0.088 4.428 4.340 0.001 0.000 0.215 258 L C 2.651 179.566 176.870 0.075 0.000 1.119 258 L CA 0.149 54.968 54.840 -0.036 0.000 0.790 258 L CB -0.240 41.451 42.059 -0.613 0.000 0.919 258 L HN 0.180 nan 8.230 nan 0.000 0.443 259 L N -0.914 120.434 121.223 0.208 0.000 2.141 259 L HA -0.157 4.184 4.340 0.001 0.000 0.209 259 L C 2.555 179.451 176.870 0.043 0.000 1.094 259 L CA 0.769 55.715 54.840 0.178 0.000 0.763 259 L CB -0.366 41.795 42.059 0.171 0.000 0.908 259 L HN 0.329 nan 8.230 nan 0.000 0.437 260 Q N -0.698 119.103 119.800 0.002 0.000 2.302 260 Q HA 0.077 4.417 4.340 0.001 0.000 0.202 260 Q C -0.002 175.587 176.000 -0.686 0.000 0.936 260 Q CA 0.821 56.434 55.803 -0.316 0.000 0.886 260 Q CB 0.394 28.924 28.738 -0.347 0.000 0.986 260 Q HN 0.361 nan 8.270 nan 0.000 0.487 261 F N 1.317 121.316 119.950 0.082 0.000 2.531 261 F HA 0.292 4.820 4.527 0.001 0.000 0.333 261 F C -1.656 174.131 175.800 -0.021 0.000 1.292 261 F CA -2.159 55.858 58.000 0.027 0.000 1.184 261 F CB 1.368 40.384 39.000 0.026 0.000 1.426 261 F HN -0.078 nan 8.300 nan 0.000 0.559 262 P HA -0.087 nan 4.420 nan 0.000 0.229 262 P C 1.971 179.388 177.300 0.194 0.000 1.160 262 P CA 0.980 64.170 63.100 0.150 0.000 0.777 262 P CB 0.654 32.458 31.700 0.172 0.000 0.814 263 I N -0.466 120.238 120.570 0.223 0.000 2.530 263 I HA -0.188 3.983 4.170 0.001 0.000 0.257 263 I C 1.877 177.941 176.117 -0.089 0.000 1.179 263 I CA 0.947 62.280 61.300 0.056 0.000 1.440 263 I CB -0.127 37.938 38.000 0.109 0.000 1.087 263 I HN -0.151 nan 8.210 nan 0.000 0.440 264 L N -0.045 121.112 121.223 -0.110 0.000 2.376 264 L HA -0.081 4.259 4.340 0.001 0.000 0.219 264 L C 0.807 177.623 176.870 -0.090 0.000 1.133 264 L CA 0.578 55.306 54.840 -0.187 0.000 0.816 264 L CB -0.473 41.309 42.059 -0.462 0.000 0.933 264 L HN 0.217 nan 8.230 nan 0.000 0.449 265 N N 0.651 119.289 118.700 -0.102 0.000 3.040 265 N HA 0.471 5.212 4.740 0.001 0.000 0.305 265 N C -0.731 174.769 175.510 -0.017 0.000 1.611 265 N CA -0.061 52.965 53.050 -0.040 0.000 1.049 265 N CB 0.525 38.948 38.487 -0.108 0.000 1.342 265 N HN 0.159 nan 8.380 nan 0.000 0.497 266 A N -0.307 122.471 122.820 -0.070 0.000 2.593 266 A HA 0.844 5.165 4.320 0.001 0.000 0.290 266 A C -0.853 176.661 177.584 -0.116 0.000 1.126 266 A CA -0.594 51.347 52.037 -0.160 0.000 0.695 266 A CB 1.479 20.244 19.000 -0.390 0.000 1.290 266 A HN 0.222 nan 8.150 nan 0.000 0.414 267 S N -1.342 114.282 115.700 -0.126 0.000 2.632 267 S HA 0.759 5.229 4.470 0.001 0.000 0.289 267 S C -1.341 173.199 174.600 -0.100 0.000 1.115 267 S CA -0.440 57.709 58.200 -0.086 0.000 0.889 267 S CB 1.882 65.055 63.200 -0.046 0.000 1.116 267 S HN 0.997 nan 8.310 nan 0.000 0.486 268 V N 2.517 122.388 119.914 -0.071 0.000 2.823 268 V HA 0.444 4.564 4.120 0.001 0.000 0.312 268 V C -1.003 175.069 176.094 -0.036 0.000 1.072 268 V CA -0.805 61.459 62.300 -0.061 0.000 0.937 268 V CB 2.189 33.975 31.823 -0.062 0.000 1.013 268 V HN 1.047 nan 8.190 nan 0.000 0.430 269 D N 2.516 122.900 120.400 -0.026 0.000 2.451 269 D HA 0.119 4.760 4.640 0.001 0.000 0.259 269 D C 1.080 177.374 176.300 -0.011 0.000 1.201 269 D CA -0.231 53.760 54.000 -0.015 0.000 1.028 269 D CB 0.453 41.248 40.800 -0.009 0.000 1.095 269 D HN 0.633 nan 8.370 nan 0.000 0.539 270 E N 0.153 120.349 120.200 -0.006 0.000 2.110 270 E HA -0.360 3.990 4.350 0.001 0.000 0.225 270 E C 0.288 176.886 176.600 -0.002 0.000 1.063 270 E CA 1.837 58.235 56.400 -0.003 0.000 0.906 270 E CB -0.289 29.410 29.700 -0.002 0.000 0.795 270 E HN 0.568 nan 8.360 nan 0.000 0.479 271 N N -1.030 117.668 118.700 -0.002 0.000 2.546 271 N HA 0.112 4.852 4.740 0.001 0.000 0.286 271 N C -1.140 174.369 175.510 -0.003 0.000 1.259 271 N CA -0.099 52.950 53.050 -0.001 0.000 0.939 271 N CB 0.196 38.683 38.487 0.000 0.000 1.243 271 N HN 0.257 nan 8.380 nan 0.000 0.511 272 C N 1.127 120.423 119.300 -0.007 0.000 3.727 272 C HA -0.166 4.294 4.460 0.001 0.000 0.293 272 C C 1.531 176.517 174.990 -0.007 0.000 1.339 272 C CA 0.486 59.497 59.018 -0.011 0.000 2.150 272 C CB -1.288 26.447 27.740 -0.009 0.000 1.383 272 C HN 0.569 nan 8.230 nan 0.000 0.614 273 Q N -0.151 119.646 119.800 -0.006 0.000 2.394 273 Q HA 0.160 4.500 4.340 0.001 0.000 0.218 273 Q C 0.478 176.480 176.000 0.003 0.000 0.907 273 Q CA 0.871 56.674 55.803 -0.000 0.000 0.919 273 Q CB 0.277 29.016 28.738 0.001 0.000 1.051 273 Q HN 0.914 nan 8.270 nan 0.000 0.538 274 N N -0.092 118.606 118.700 -0.002 0.000 2.235 274 N HA 0.464 5.204 4.740 0.001 0.000 0.293 274 N C -1.282 174.217 175.510 -0.019 0.000 1.083 274 N CA -0.380 52.672 53.050 0.003 0.000 0.801 274 N CB 2.435 40.929 38.487 0.011 0.000 1.559 274 N HN -0.091 nan 8.380 nan 0.000 0.472 275 I N 1.038 121.594 120.570 -0.024 0.000 2.378 275 I HA 0.323 4.493 4.170 0.001 0.000 0.291 275 I C -0.347 175.712 176.117 -0.096 0.000 0.992 275 I CA -0.554 60.674 61.300 -0.121 0.000 1.154 275 I CB 1.763 39.628 38.000 -0.225 0.000 1.315 275 I HN 0.407 nan 8.210 nan 0.000 0.448 276 T N 5.633 120.113 114.554 -0.124 0.000 2.781 276 T HA 0.349 4.700 4.350 0.001 0.000 0.305 276 T C -0.489 174.143 174.700 -0.113 0.000 1.001 276 T CA -0.298 61.776 62.100 -0.043 0.000 0.950 276 T CB -0.176 68.687 68.868 -0.009 0.000 0.955 276 T HN 0.143 nan 8.240 nan 0.000 0.471 277 Y N 2.912 123.220 120.300 0.013 0.000 2.436 277 Y HA 0.255 4.805 4.550 0.001 0.000 0.336 277 Y C 1.077 176.993 175.900 0.027 0.000 1.049 277 Y CA -0.190 57.920 58.100 0.018 0.000 1.294 277 Y CB 0.468 38.936 38.460 0.013 0.000 1.179 277 Y HN 0.333 nan 8.280 nan 0.000 0.520 278 K N 2.151 122.636 120.400 0.142 0.000 2.206 278 K HA 0.561 4.882 4.320 0.001 0.000 0.264 278 K C 0.361 177.049 176.600 0.145 0.000 0.967 278 K CA -0.351 56.005 56.287 0.115 0.000 0.844 278 K CB 1.694 34.243 32.500 0.082 0.000 1.099 278 K HN 0.768 nan 8.250 nan 0.000 0.441 279 A N 2.123 125.006 122.820 0.105 0.000 1.903 279 A HA 0.035 4.356 4.320 0.001 0.000 0.213 279 A C 0.709 178.310 177.584 0.029 0.000 1.185 279 A CA 0.737 52.816 52.037 0.069 0.000 0.628 279 A CB 0.135 19.154 19.000 0.032 0.000 0.830 279 A HN 0.581 nan 8.150 nan 0.000 0.446 280 S N 0.533 116.263 115.700 0.049 0.000 2.549 280 S HA 0.246 4.716 4.470 0.001 0.000 0.279 280 S C -0.478 174.222 174.600 0.167 0.000 1.321 280 S CA -0.203 58.019 58.200 0.037 0.000 1.054 280 S CB -0.088 63.142 63.200 0.051 0.000 0.899 280 S HN 0.563 nan 8.310 nan 0.000 0.497 281 H N 2.984 122.080 119.070 0.044 0.000 2.818 281 H HA 0.239 4.795 4.556 0.001 0.000 0.269 281 H C -0.522 174.851 175.328 0.074 0.000 1.277 281 H CA -0.816 55.264 56.048 0.053 0.000 1.290 281 H CB 0.149 29.933 29.762 0.038 0.000 1.479 281 H HN 0.370 nan 8.280 nan 0.000 0.507 282 N N 4.547 123.367 118.700 0.200 0.000 2.589 282 N HA 0.205 4.946 4.740 0.001 0.000 0.232 282 N C -0.463 175.151 175.510 0.173 0.000 1.015 282 N CA -0.210 52.931 53.050 0.151 0.000 0.931 282 N CB 1.139 39.692 38.487 0.111 0.000 1.150 282 N HN 0.514 nan 8.380 nan 0.000 0.512 283 I N 0.569 121.253 120.570 0.190 0.000 2.321 283 I HA 0.293 4.463 4.170 0.001 0.000 0.291 283 I C 1.191 177.419 176.117 0.185 0.000 0.998 283 I CA -0.883 60.562 61.300 0.241 0.000 1.227 283 I CB 1.300 39.486 38.000 0.310 0.000 1.368 283 I HN 0.297 nan 8.210 nan 0.000 0.466 284 G N 7.354 116.251 108.800 0.161 0.000 2.406 284 G HA2 0.394 4.355 3.960 0.001 0.000 0.251 284 G HA3 0.394 4.355 3.960 0.001 0.000 0.251 284 G C -0.200 174.765 174.900 0.109 0.000 1.271 284 G CA -0.374 44.789 45.100 0.106 0.000 0.859 284 G HN 0.422 nan 8.290 nan 0.000 0.540 285 I N 2.355 122.981 120.570 0.093 0.000 2.337 285 I HA 0.283 4.454 4.170 0.001 0.000 0.285 285 I C 0.856 177.013 176.117 0.066 0.000 1.041 285 I CA -1.338 60.016 61.300 0.091 0.000 1.199 285 I CB 0.502 38.554 38.000 0.086 0.000 1.370 285 I HN 0.516 nan 8.210 nan 0.000 0.470 286 A N 9.044 131.897 122.820 0.054 0.000 2.522 286 A HA 0.524 4.844 4.320 0.001 0.000 0.256 286 A C 0.329 177.940 177.584 0.045 0.000 1.086 286 A CA 0.033 52.096 52.037 0.043 0.000 0.763 286 A CB 0.026 19.041 19.000 0.026 0.000 1.024 286 A HN 0.772 nan 8.150 nan 0.000 0.502 287 M N 1.717 121.342 119.600 0.042 0.000 2.518 287 M HA 0.595 5.076 4.480 0.001 0.000 0.300 287 M C -1.581 174.738 176.300 0.032 0.000 1.175 287 M CA -0.807 54.514 55.300 0.035 0.000 0.890 287 M CB 2.252 34.870 32.600 0.029 0.000 1.710 287 M HN 0.355 nan 8.290 nan 0.000 0.453 288 D N 2.551 122.967 120.400 0.027 0.000 2.278 288 D HA 0.493 5.133 4.640 0.001 0.000 0.245 288 D C -0.294 176.015 176.300 0.014 0.000 1.052 288 D CA 0.119 54.136 54.000 0.029 0.000 0.834 288 D CB 2.341 43.161 40.800 0.034 0.000 1.194 288 D HN 0.825 nan 8.370 nan 0.000 0.481 289 T N -1.561 112.994 114.554 0.001 0.000 2.889 289 T HA 0.288 4.638 4.350 0.001 0.000 0.278 289 T C 0.711 175.407 174.700 -0.007 0.000 0.995 289 T CA -0.792 61.296 62.100 -0.021 0.000 0.966 289 T CB 1.047 69.875 68.868 -0.067 0.000 1.237 289 T HN 0.157 nan 8.240 nan 0.000 0.591 290 E N 0.908 121.098 120.200 -0.016 0.000 2.780 290 E HA 0.010 4.360 4.350 0.001 0.000 0.234 290 E C 0.319 176.921 176.600 0.003 0.000 1.425 290 E CA 0.217 56.618 56.400 0.002 0.000 1.481 290 E CB -0.243 29.454 29.700 -0.005 0.000 1.357 290 E HN 0.504 nan 8.360 nan 0.000 0.431 291 Q N -1.238 118.563 119.800 0.003 0.000 1.778 291 Q HA 0.107 4.448 4.340 0.001 0.000 0.170 291 Q C 0.435 176.456 176.000 0.035 0.000 0.765 291 Q CA 0.270 56.056 55.803 -0.028 0.000 0.842 291 Q CB 1.415 30.041 28.738 -0.187 0.000 1.226 291 Q HN 0.408 nan 8.270 nan 0.000 0.387 292 G N 1.713 110.564 108.800 0.085 0.000 2.481 292 G HA2 -0.259 3.701 3.960 0.001 0.000 0.230 292 G HA3 -0.259 3.701 3.960 0.001 0.000 0.230 292 G C -0.985 173.972 174.900 0.096 0.000 1.210 292 G CA -0.290 44.885 45.100 0.125 0.000 0.936 292 G HN 0.122 nan 8.290 nan 0.000 0.583 293 L N 1.012 122.315 121.223 0.133 0.000 2.278 293 L HA 0.815 5.156 4.340 0.001 0.000 0.287 293 L C 0.092 177.051 176.870 0.148 0.000 1.072 293 L CA -0.259 54.649 54.840 0.112 0.000 0.819 293 L CB 0.654 42.770 42.059 0.095 0.000 1.176 293 L HN 0.661 nan 8.230 nan 0.000 0.435 294 I N 4.930 125.559 120.570 0.098 0.000 2.498 294 I HA 0.426 4.596 4.170 0.001 0.000 0.290 294 I C -1.064 175.099 176.117 0.076 0.000 1.032 294 I CA -0.603 60.761 61.300 0.106 0.000 1.073 294 I CB 1.971 39.997 38.000 0.044 0.000 1.251 294 I HN 0.295 nan 8.210 nan 0.000 0.426 295 V N 8.718 128.682 119.914 0.084 0.000 2.313 295 V HA 0.330 4.450 4.120 0.001 0.000 0.262 295 V C -2.192 173.941 176.094 0.066 0.000 1.011 295 V CA -1.195 61.144 62.300 0.066 0.000 0.858 295 V CB 0.465 32.322 31.823 0.056 0.000 1.104 295 V HN 0.569 nan 8.190 nan 0.000 0.456 296 P HA 0.315 nan 4.420 nan 0.000 0.274 296 P C -0.907 176.431 177.300 0.063 0.000 1.246 296 P CA -0.213 62.921 63.100 0.056 0.000 0.795 296 P CB 1.198 32.923 31.700 0.042 0.000 1.006 297 N N -1.265 117.474 118.700 0.064 0.000 2.265 297 N HA 0.419 5.160 4.740 0.001 0.000 0.300 297 N C -1.236 174.316 175.510 0.070 0.000 1.148 297 N CA -1.057 52.040 53.050 0.079 0.000 0.772 297 N CB 1.157 39.697 38.487 0.090 0.000 1.434 297 N HN -0.033 nan 8.380 nan 0.000 0.481 298 V N 1.534 121.498 119.914 0.084 0.000 2.408 298 V HA 0.215 4.336 4.120 0.001 0.000 0.267 298 V C 0.196 176.337 176.094 0.079 0.000 1.047 298 V CA -0.669 61.673 62.300 0.069 0.000 0.937 298 V CB 0.333 32.198 31.823 0.070 0.000 0.999 298 V HN 0.592 nan 8.190 nan 0.000 0.472 299 K N 4.130 124.565 120.400 0.058 0.000 2.326 299 K HA 0.161 4.482 4.320 0.001 0.000 0.275 299 K C 0.637 177.267 176.600 0.051 0.000 1.018 299 K CA -0.076 56.244 56.287 0.056 0.000 0.962 299 K CB 0.072 32.594 32.500 0.038 0.000 0.953 299 K HN 0.710 nan 8.250 nan 0.000 0.475 300 N N 0.988 119.720 118.700 0.053 0.000 2.705 300 N HA -0.174 4.567 4.740 0.001 0.000 0.255 300 N C 0.811 176.337 175.510 0.027 0.000 1.008 300 N CA 0.488 53.552 53.050 0.023 0.000 0.742 300 N CB -1.313 37.175 38.487 0.002 0.000 0.906 300 N HN 0.308 nan 8.380 nan 0.000 0.541 301 V N 0.527 120.488 119.914 0.078 0.000 2.469 301 V HA -0.306 3.814 4.120 0.001 0.000 0.251 301 V C 2.624 178.756 176.094 0.063 0.000 1.064 301 V CA 2.333 64.688 62.300 0.092 0.000 1.066 301 V CB -0.222 31.699 31.823 0.163 0.000 0.667 301 V HN 0.607 nan 8.190 nan 0.000 0.461 302 Q N 1.654 121.456 119.800 0.003 0.000 2.297 302 Q HA -0.187 4.153 4.340 0.001 0.000 0.208 302 Q C 1.698 177.671 176.000 -0.045 0.000 0.981 302 Q CA 2.378 58.141 55.803 -0.068 0.000 0.876 302 Q CB -0.612 27.913 28.738 -0.355 0.000 0.921 302 Q HN 0.834 nan 8.270 nan 0.000 0.446 303 I N -2.945 117.604 120.570 -0.034 0.000 3.877 303 I HA 0.440 4.610 4.170 0.001 0.000 0.332 303 I C 0.056 176.171 176.117 -0.004 0.000 1.525 303 I CA -0.690 60.597 61.300 -0.021 0.000 1.146 303 I CB 0.389 38.374 38.000 -0.026 0.000 1.137 303 I HN -0.157 nan 8.210 nan 0.000 0.424 304 R N 1.537 122.040 120.500 0.004 0.000 2.670 304 R HA 0.504 4.844 4.340 0.001 0.000 0.289 304 R C 0.011 176.316 176.300 0.008 0.000 0.965 304 R CA -0.495 55.610 56.100 0.008 0.000 0.899 304 R CB 2.434 32.738 30.300 0.007 0.000 1.173 304 R HN 0.440 nan 8.270 nan 0.000 0.456 305 S N 1.402 117.111 115.700 0.016 0.000 2.632 305 S HA 0.173 4.644 4.470 0.001 0.000 0.267 305 S C 1.525 176.119 174.600 -0.010 0.000 1.276 305 S CA -0.634 57.577 58.200 0.018 0.000 0.998 305 S CB 0.702 63.936 63.200 0.057 0.000 0.953 305 S HN 0.629 nan 8.310 nan 0.000 0.547 306 I N 0.490 121.030 120.570 -0.050 0.000 2.248 306 I HA -0.158 4.013 4.170 0.001 0.000 0.248 306 I C 2.086 178.125 176.117 -0.130 0.000 1.107 306 I CA 1.642 62.843 61.300 -0.165 0.000 1.373 306 I CB -0.356 37.447 38.000 -0.327 0.000 1.055 306 I HN 0.775 nan 8.210 nan 0.000 0.418 307 F N 1.743 121.602 119.950 -0.151 0.000 2.102 307 F HA -0.219 4.309 4.527 0.001 0.000 0.298 307 F C 2.391 178.143 175.800 -0.080 0.000 1.105 307 F CA 1.778 59.711 58.000 -0.111 0.000 1.239 307 F CB -0.255 38.700 39.000 -0.075 0.000 0.991 307 F HN 0.043 nan 8.300 nan 0.000 0.474 308 E N 0.371 120.540 120.200 -0.051 0.000 2.118 308 E HA -0.220 4.130 4.350 0.001 0.000 0.195 308 E C 2.279 178.771 176.600 -0.180 0.000 0.992 308 E CA 1.727 58.049 56.400 -0.130 0.000 0.804 308 E CB -0.285 29.412 29.700 -0.005 0.000 0.741 308 E HN 0.503 nan 8.360 nan 0.000 0.458 309 I N 1.091 121.575 120.570 -0.143 0.000 2.252 309 I HA -0.250 3.921 4.170 0.001 0.000 0.245 309 I C 2.573 178.590 176.117 -0.167 0.000 1.102 309 I CA 0.900 62.131 61.300 -0.114 0.000 1.385 309 I CB -0.350 37.606 38.000 -0.072 0.000 1.064 309 I HN 0.081 nan 8.210 nan 0.000 0.414 310 A N 0.627 123.292 122.820 -0.259 0.000 1.877 310 A HA -0.218 4.102 4.320 0.001 0.000 0.216 310 A C 2.404 179.800 177.584 -0.313 0.000 1.186 310 A CA 2.561 54.433 52.037 -0.276 0.000 0.620 310 A CB -1.218 17.588 19.000 -0.324 0.000 0.822 310 A HN 0.378 nan 8.150 nan 0.000 0.443 311 T N -0.365 113.897 114.554 -0.487 0.000 2.635 311 T HA -0.214 4.137 4.350 0.001 0.000 0.267 311 T C 1.908 176.487 174.700 -0.201 0.000 1.040 311 T CA 2.011 63.874 62.100 -0.396 0.000 1.156 311 T CB -0.307 68.276 68.868 -0.474 0.000 0.863 311 T HN 0.667 nan 8.240 nan 0.000 0.430 312 E N 0.697 120.802 120.200 -0.157 0.000 2.150 312 E HA -0.006 4.344 4.350 0.001 0.000 0.193 312 E C 2.043 178.607 176.600 -0.060 0.000 0.985 312 E CA 0.734 57.083 56.400 -0.085 0.000 0.814 312 E CB -0.494 29.173 29.700 -0.055 0.000 0.752 312 E HN 0.462 nan 8.360 nan 0.000 0.466 313 L N 0.339 121.520 121.223 -0.070 0.000 2.056 313 L HA -0.151 4.189 4.340 0.001 0.000 0.207 313 L C 2.127 178.974 176.870 -0.039 0.000 1.078 313 L CA 1.462 56.279 54.840 -0.038 0.000 0.749 313 L CB -0.491 41.547 42.059 -0.035 0.000 0.901 313 L HN 0.281 nan 8.230 nan 0.000 0.433 314 N N -0.455 118.205 118.700 -0.067 0.000 2.223 314 N HA -0.206 4.534 4.740 0.001 0.000 0.185 314 N C 1.962 177.447 175.510 -0.043 0.000 1.016 314 N CA 0.672 53.689 53.050 -0.055 0.000 0.863 314 N CB -0.004 38.436 38.487 -0.079 0.000 0.983 314 N HN 0.274 nan 8.380 nan 0.000 0.429 315 R N 1.337 121.808 120.500 -0.048 0.000 2.066 315 R HA -0.016 4.325 4.340 0.001 0.000 0.232 315 R C 2.172 178.459 176.300 -0.022 0.000 1.131 315 R CA 0.784 56.863 56.100 -0.035 0.000 0.955 315 R CB -0.090 30.188 30.300 -0.037 0.000 0.851 315 R HN 0.173 nan 8.270 nan 0.000 0.432 316 L N 0.483 121.696 121.223 -0.017 0.000 2.027 316 L HA -0.190 4.151 4.340 0.001 0.000 0.206 316 L C 2.627 179.494 176.870 -0.005 0.000 1.074 316 L CA 1.462 56.299 54.840 -0.005 0.000 0.745 316 L CB -0.580 41.483 42.059 0.006 0.000 0.898 316 L HN 0.302 nan 8.230 nan 0.000 0.433 317 Q N 0.228 120.025 119.800 -0.005 0.000 2.096 317 Q HA -0.282 4.058 4.340 0.001 0.000 0.204 317 Q C 2.221 178.215 176.000 -0.010 0.000 0.982 317 Q CA 1.861 57.662 55.803 -0.003 0.000 0.850 317 Q CB -0.160 28.579 28.738 0.001 0.000 0.901 317 Q HN 0.365 nan 8.270 nan 0.000 0.422 318 K N 0.944 121.336 120.400 -0.014 0.000 2.026 318 K HA -0.139 4.181 4.320 0.001 0.000 0.208 318 K C 1.949 178.538 176.600 -0.019 0.000 1.048 318 K CA 1.049 57.327 56.287 -0.016 0.000 0.929 318 K CB -0.073 32.416 32.500 -0.018 0.000 0.713 318 K HN 0.123 nan 8.250 nan 0.000 0.439 319 L N -0.071 121.141 121.223 -0.019 0.000 2.093 319 L HA -0.060 4.281 4.340 0.001 0.000 0.208 319 L C 2.539 179.390 176.870 -0.032 0.000 1.085 319 L CA 1.215 56.041 54.840 -0.024 0.000 0.755 319 L CB -0.800 41.247 42.059 -0.019 0.000 0.904 319 L HN 0.496 nan 8.230 nan 0.000 0.435 320 G N 0.072 108.855 108.800 -0.028 0.000 2.459 320 G HA2 -0.331 3.630 3.960 0.001 0.000 0.217 320 G HA3 -0.331 3.630 3.960 0.001 0.000 0.217 320 G C 1.772 176.646 174.900 -0.043 0.000 1.183 320 G CA 1.123 46.202 45.100 -0.036 0.000 0.776 320 G HN 0.498 nan 8.290 nan 0.000 0.552 321 S N 0.565 116.248 115.700 -0.029 0.000 2.481 321 S HA 0.337 4.807 4.470 0.001 0.000 0.231 321 S C 2.276 176.857 174.600 -0.033 0.000 0.996 321 S CA 1.246 59.430 58.200 -0.027 0.000 0.942 321 S CB -0.072 63.120 63.200 -0.015 0.000 0.768 321 S HN 0.585 nan 8.310 nan 0.000 0.520 322 A N 0.700 123.498 122.820 -0.036 0.000 2.195 322 A HA 0.579 4.900 4.320 0.001 0.000 0.210 322 A C 1.752 179.303 177.584 -0.055 0.000 1.165 322 A CA 0.476 52.490 52.037 -0.038 0.000 0.806 322 A CB -1.061 17.921 19.000 -0.030 0.000 0.847 322 A HN 1.512 nan 8.150 nan 0.000 0.482 323 G N -0.618 108.137 108.800 -0.075 0.000 2.198 323 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 323 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 323 G C 0.291 175.132 174.900 -0.098 0.000 1.025 323 G CA 0.615 45.646 45.100 -0.114 0.000 0.769 323 G HN 0.600 nan 8.290 nan 0.000 0.507 324 Q N -0.937 118.823 119.800 -0.066 0.000 2.155 324 Q HA 0.370 4.711 4.340 0.001 0.000 0.220 324 Q C 1.025 177.005 176.000 -0.033 0.000 0.819 324 Q CA -0.403 55.373 55.803 -0.045 0.000 1.032 324 Q CB 0.716 29.435 28.738 -0.032 0.000 1.151 324 Q HN 0.599 nan 8.270 nan 0.000 0.487 325 L N 2.098 123.297 121.223 -0.040 0.000 2.490 325 L HA 0.026 4.366 4.340 0.001 0.000 0.274 325 L C 0.827 177.697 176.870 0.000 0.000 1.201 325 L CA 0.077 54.907 54.840 -0.017 0.000 0.869 325 L CB 0.409 42.458 42.059 -0.017 0.000 1.123 325 L HN 0.184 nan 8.230 nan 0.000 0.484 326 S N 0.554 116.262 115.700 0.013 0.000 2.730 326 S HA 0.263 4.733 4.470 0.001 0.000 0.284 326 S C 1.055 175.679 174.600 0.039 0.000 1.153 326 S CA -0.483 57.731 58.200 0.023 0.000 0.995 326 S CB 1.497 64.707 63.200 0.016 0.000 1.058 326 S HN 0.631 nan 8.310 nan 0.000 0.552 327 T N 1.579 116.158 114.554 0.043 0.000 2.699 327 T HA -0.164 4.187 4.350 0.001 0.000 0.268 327 T C 1.710 176.433 174.700 0.040 0.000 1.036 327 T CA 2.134 64.262 62.100 0.047 0.000 1.147 327 T CB -0.828 68.063 68.868 0.038 0.000 0.862 327 T HN 0.757 nan 8.240 nan 0.000 0.446 328 N N 1.125 119.844 118.700 0.031 0.000 2.166 328 N HA -0.117 4.624 4.740 0.001 0.000 0.186 328 N C 1.459 176.988 175.510 0.033 0.000 1.019 328 N CA 1.097 54.165 53.050 0.029 0.000 0.856 328 N CB -0.229 38.272 38.487 0.023 0.000 0.993 328 N HN 0.223 nan 8.380 nan 0.000 0.426 329 D N -0.577 119.843 120.400 0.033 0.000 2.264 329 D HA -0.086 4.554 4.640 0.001 0.000 0.208 329 D C 1.195 177.522 176.300 0.045 0.000 0.966 329 D CA 0.578 54.599 54.000 0.034 0.000 0.864 329 D CB 0.154 40.970 40.800 0.027 0.000 0.933 329 D HN 0.270 nan 8.370 nan 0.000 0.499 330 L N 0.447 121.701 121.223 0.052 0.000 2.408 330 L HA 0.229 4.570 4.340 0.001 0.000 0.215 330 L C 1.182 178.085 176.870 0.055 0.000 1.081 330 L CA 0.324 55.202 54.840 0.063 0.000 0.840 330 L CB -0.378 41.732 42.059 0.085 0.000 1.002 330 L HN 0.024 nan 8.230 nan 0.000 0.468 331 I N -3.406 117.192 120.570 0.046 0.000 2.934 331 I HA 0.599 4.770 4.170 0.001 0.000 0.315 331 I C 1.298 177.440 176.117 0.042 0.000 0.997 331 I CA -0.063 61.261 61.300 0.039 0.000 1.184 331 I CB 0.784 38.803 38.000 0.032 0.000 1.400 331 I HN 0.268 nan 8.210 nan 0.000 0.549 332 G N 2.354 111.178 108.800 0.040 0.000 2.148 332 G HA2 -0.191 3.769 3.960 0.001 0.000 0.254 332 G HA3 -0.191 3.769 3.960 0.001 0.000 0.254 332 G C 0.534 175.469 174.900 0.059 0.000 0.981 332 G CA -0.001 45.127 45.100 0.045 0.000 0.670 332 G HN 1.372 nan 8.290 nan 0.000 0.528 333 G N -0.536 108.300 108.800 0.061 0.000 2.432 333 G HA2 0.512 4.472 3.960 0.001 0.000 0.239 333 G HA3 0.512 4.472 3.960 0.001 0.000 0.239 333 G C 1.049 175.998 174.900 0.083 0.000 1.291 333 G CA 1.130 46.276 45.100 0.077 0.000 0.863 333 G HN 1.362 nan 8.290 nan 0.000 0.560 334 T N -1.455 113.172 114.554 0.121 0.000 2.986 334 T HA 0.385 4.735 4.350 0.001 0.000 0.264 334 T C -0.048 174.770 174.700 0.196 0.000 0.964 334 T CA -0.136 62.040 62.100 0.127 0.000 0.895 334 T CB 0.194 69.141 68.868 0.133 0.000 1.163 334 T HN 0.497 nan 8.240 nan 0.000 0.517 335 F N 1.069 121.024 119.950 0.009 0.000 2.703 335 F HA 0.577 5.105 4.527 0.001 0.000 0.308 335 F C -1.804 174.022 175.800 0.044 0.000 1.126 335 F CA -0.361 57.638 58.000 -0.002 0.000 0.959 335 F CB 1.920 40.903 39.000 -0.028 0.000 1.297 335 F HN -0.044 nan 8.300 nan 0.000 0.441 336 T N 5.217 119.549 114.554 -0.369 0.000 2.893 336 T HA 0.691 5.041 4.350 0.001 0.000 0.293 336 T C -1.198 173.383 174.700 -0.198 0.000 1.027 336 T CA -0.614 61.393 62.100 -0.156 0.000 0.988 336 T CB 1.818 70.612 68.868 -0.123 0.000 1.043 336 T HN 0.498 nan 8.240 nan 0.000 0.461 337 L N 1.680 122.920 121.223 0.029 0.000 2.346 337 L HA 0.716 5.057 4.340 0.001 0.000 0.274 337 L C 0.008 176.896 176.870 0.029 0.000 1.007 337 L CA -0.833 54.033 54.840 0.044 0.000 0.818 337 L CB 2.096 44.278 42.059 0.205 0.000 1.284 337 L HN 0.564 nan 8.230 nan 0.000 0.424 338 S N 1.780 117.467 115.700 -0.023 0.000 2.669 338 S HA 0.255 4.726 4.470 0.001 0.000 0.315 338 S C -0.322 174.279 174.600 0.000 0.000 1.106 338 S CA -0.674 57.522 58.200 -0.006 0.000 1.107 338 S CB 0.415 63.594 63.200 -0.035 0.000 0.990 338 S HN 0.577 nan 8.310 nan 0.000 0.471 339 N N 5.089 123.825 118.700 0.059 0.000 3.050 339 N HA 0.104 4.845 4.740 0.001 0.000 0.289 339 N C 1.337 176.870 175.510 0.040 0.000 1.209 339 N CA -0.479 52.620 53.050 0.082 0.000 1.154 339 N CB -0.483 38.105 38.487 0.167 0.000 1.444 339 N HN 0.822 nan 8.380 nan 0.000 0.529 340 I N -1.113 119.454 120.570 -0.005 0.000 2.361 340 I HA 0.023 4.194 4.170 0.001 0.000 0.251 340 I C 1.827 177.940 176.117 -0.007 0.000 1.133 340 I CA 1.204 62.496 61.300 -0.012 0.000 1.413 340 I CB -0.422 37.556 38.000 -0.037 0.000 1.073 340 I HN 0.245 nan 8.210 nan 0.000 0.424 341 G N 1.152 109.945 108.800 -0.012 0.000 2.586 341 G HA2 -0.196 3.764 3.960 0.001 0.000 0.215 341 G HA3 -0.196 3.764 3.960 0.001 0.000 0.215 341 G C 1.680 176.592 174.900 0.021 0.000 1.128 341 G CA 0.799 45.892 45.100 -0.012 0.000 0.774 341 G HN 0.636 nan 8.290 nan 0.000 0.543 342 S N -0.190 115.539 115.700 0.049 0.000 2.447 342 S HA 0.078 4.548 4.470 0.001 0.000 0.233 342 S C 2.023 176.646 174.600 0.037 0.000 1.006 342 S CA 0.708 58.946 58.200 0.062 0.000 0.957 342 S CB -0.103 63.143 63.200 0.076 0.000 0.773 342 S HN 0.400 nan 8.310 nan 0.000 0.507 343 I N 0.443 121.026 120.570 0.022 0.000 3.136 343 I HA 0.423 4.593 4.170 0.001 0.000 0.262 343 I C 1.371 177.487 176.117 -0.001 0.000 1.132 343 I CA 0.473 61.779 61.300 0.011 0.000 1.450 343 I CB 0.293 38.298 38.000 0.009 0.000 1.315 343 I HN 0.510 nan 8.210 nan 0.000 0.460 344 G N -0.439 108.354 108.800 -0.012 0.000 2.430 344 G HA2 0.505 4.465 3.960 0.001 0.000 0.300 344 G HA3 0.505 4.465 3.960 0.001 0.000 0.300 344 G C -0.905 173.970 174.900 -0.042 0.000 1.330 344 G CA -0.043 45.041 45.100 -0.026 0.000 0.813 344 G HN 0.547 nan 8.290 nan 0.000 0.487 345 G N -2.368 106.399 108.800 -0.055 0.000 2.497 345 G HA2 0.508 4.468 3.960 0.001 0.000 0.686 345 G HA3 0.508 4.468 3.960 0.001 0.000 0.686 345 G C 0.338 175.167 174.900 -0.118 0.000 1.288 345 G CA 0.652 45.710 45.100 -0.070 0.000 0.899 345 G HN 2.111 nan 8.290 nan 0.000 0.608 346 T N -2.345 112.124 114.554 -0.141 0.000 3.330 346 T HA 0.531 4.882 4.350 0.001 0.000 0.185 346 T C 0.884 175.362 174.700 -0.370 0.000 0.874 346 T CA 0.637 62.565 62.100 -0.286 0.000 1.268 346 T CB 0.157 68.859 68.868 -0.277 0.000 1.866 346 T HN 0.769 nan 8.240 nan 0.000 0.395 347 Y N 2.025 122.269 120.300 -0.093 0.000 2.334 347 Y HA 0.755 5.306 4.550 0.001 0.000 0.325 347 Y C 0.688 176.527 175.900 -0.101 0.000 1.308 347 Y CA -0.384 57.649 58.100 -0.111 0.000 1.389 347 Y CB 0.826 39.222 38.460 -0.106 0.000 1.328 347 Y HN 0.880 nan 8.280 nan 0.000 0.532 348 A N 0.949 123.815 122.820 0.076 0.000 2.581 348 A HA 0.649 4.970 4.320 0.001 0.000 0.290 348 A C -1.579 175.994 177.584 -0.017 0.000 1.119 348 A CA -0.953 51.084 52.037 -0.000 0.000 0.670 348 A CB 1.946 20.921 19.000 -0.041 0.000 1.280 348 A HN 0.496 nan 8.150 nan 0.000 0.425 349 K N 1.831 122.214 120.400 -0.027 0.000 2.646 349 K HA 0.372 4.693 4.320 0.001 0.000 0.210 349 K C -2.748 173.842 176.600 -0.017 0.000 1.020 349 K CA -1.401 54.870 56.287 -0.026 0.000 1.040 349 K CB 1.084 33.561 32.500 -0.038 0.000 1.253 349 K HN 0.647 nan 8.250 nan 0.000 0.532 350 P HA 0.152 nan 4.420 nan 0.000 0.274 350 P C -0.341 176.999 177.300 0.067 0.000 1.237 350 P CA -0.527 62.573 63.100 0.000 0.000 0.793 350 P CB 1.099 32.779 31.700 -0.035 0.000 0.977 351 V N 2.748 122.701 119.914 0.066 0.000 2.427 351 V HA 0.251 4.372 4.120 0.001 0.000 0.286 351 V C 0.852 177.053 176.094 0.179 0.000 1.034 351 V CA -0.756 61.641 62.300 0.162 0.000 0.893 351 V CB 1.044 32.898 31.823 0.053 0.000 0.982 351 V HN 0.392 nan 8.190 nan 0.000 0.452 352 I N 4.959 125.706 120.570 0.295 0.000 2.634 352 I HA 0.103 4.273 4.170 0.001 0.000 0.284 352 I C -0.357 175.778 176.117 0.031 0.000 1.124 352 I CA -0.216 61.091 61.300 0.012 0.000 1.417 352 I CB 0.605 38.472 38.000 -0.222 0.000 1.396 352 I HN 0.271 nan 8.210 nan 0.000 0.571 353 L N 8.963 130.177 121.223 -0.016 0.000 2.288 353 L HA 0.376 4.717 4.340 0.001 0.000 0.283 353 L C -2.107 174.756 176.870 -0.011 0.000 1.072 353 L CA -2.282 52.556 54.840 -0.003 0.000 0.862 353 L CB -0.329 41.726 42.059 -0.006 0.000 1.245 353 L HN 0.241 nan 8.230 nan 0.000 0.432 354 P HA 0.034 nan 4.420 nan 0.000 0.263 354 P C -1.837 175.460 177.300 -0.006 0.000 1.175 354 P CA -0.471 62.624 63.100 -0.007 0.000 0.761 354 P CB 0.003 31.704 31.700 0.003 0.000 0.794 355 P HA 0.141 nan 4.420 nan 0.000 0.253 355 P C -0.135 177.149 177.300 -0.027 0.000 1.459 355 P CA 0.126 63.215 63.100 -0.018 0.000 0.908 355 P CB 0.348 32.040 31.700 -0.014 0.000 1.470 356 E N 0.019 120.202 120.200 -0.028 0.000 2.392 356 E HA 0.119 4.470 4.350 0.001 0.000 0.256 356 E C 1.042 177.601 176.600 -0.069 0.000 1.145 356 E CA -0.248 56.129 56.400 -0.038 0.000 0.929 356 E CB 1.166 30.841 29.700 -0.041 0.000 0.998 356 E HN -0.047 nan 8.360 nan 0.000 0.442 357 V N -2.496 117.371 119.914 -0.077 0.000 3.556 357 V HA 0.589 4.709 4.120 0.001 0.000 0.287 357 V C 0.166 176.182 176.094 -0.130 0.000 1.422 357 V CA 0.329 62.566 62.300 -0.106 0.000 1.038 357 V CB 0.181 31.942 31.823 -0.104 0.000 0.850 357 V HN 0.552 nan 8.190 nan 0.000 0.437 358 A N 0.018 122.749 122.820 -0.148 0.000 2.609 358 A HA 0.901 5.222 4.320 0.001 0.000 0.291 358 A C -1.490 175.858 177.584 -0.394 0.000 1.096 358 A CA -0.445 51.472 52.037 -0.199 0.000 0.684 358 A CB 2.271 21.199 19.000 -0.119 0.000 1.282 358 A HN 0.687 nan 8.150 nan 0.000 0.412 359 I N -0.006 120.383 120.570 -0.301 0.000 2.787 359 I HA 0.647 4.818 4.170 0.001 0.000 0.294 359 I C -0.291 175.792 176.117 -0.057 0.000 1.365 359 I CA -0.259 60.852 61.300 -0.315 0.000 1.029 359 I CB 2.126 40.021 38.000 -0.174 0.000 1.313 359 I HN 1.037 nan 8.210 nan 0.000 0.431 360 G N 5.005 113.718 108.800 -0.144 0.000 2.452 360 G HA2 0.795 4.756 3.960 0.001 0.000 0.324 360 G HA3 0.795 4.756 3.960 0.001 0.000 0.324 360 G C -1.456 173.193 174.900 -0.419 0.000 1.214 360 G CA -0.527 44.284 45.100 -0.482 0.000 0.947 360 G HN 0.817 nan 8.290 nan 0.000 0.478 361 A N 1.717 124.273 122.820 -0.439 0.000 2.318 361 A HA 0.779 5.100 4.320 0.001 0.000 0.324 361 A C -0.446 176.933 177.584 -0.341 0.000 1.170 361 A CA -0.546 51.319 52.037 -0.286 0.000 0.810 361 A CB 0.874 19.770 19.000 -0.173 0.000 1.198 361 A HN 0.673 nan 8.150 nan 0.000 0.484 362 L N 2.747 123.825 121.223 -0.243 0.000 2.307 362 L HA 0.642 4.982 4.340 0.001 0.000 0.284 362 L C 1.010 177.786 176.870 -0.157 0.000 1.023 362 L CA -0.485 54.217 54.840 -0.231 0.000 0.810 362 L CB 1.633 43.579 42.059 -0.189 0.000 1.231 362 L HN 0.807 nan 8.230 nan 0.000 0.423 363 G N 1.178 109.861 108.800 -0.194 0.000 2.525 363 G HA2 0.374 4.334 3.960 0.001 0.000 0.287 363 G HA3 0.374 4.334 3.960 0.001 0.000 0.287 363 G C -0.399 174.423 174.900 -0.131 0.000 1.350 363 G CA -0.462 44.535 45.100 -0.173 0.000 1.039 363 G HN 0.455 nan 8.290 nan 0.000 0.513 364 T N 0.891 115.373 114.554 -0.121 0.000 2.834 364 T HA 0.208 4.558 4.350 0.001 0.000 0.298 364 T C 0.692 175.316 174.700 -0.127 0.000 0.966 364 T CA 0.232 62.275 62.100 -0.096 0.000 1.141 364 T CB 0.244 69.067 68.868 -0.075 0.000 0.905 364 T HN 0.234 nan 8.240 nan 0.000 0.535 365 I N 3.863 124.352 120.570 -0.136 0.000 2.598 365 I HA 0.219 4.389 4.170 0.001 0.000 0.284 365 I C 0.630 176.675 176.117 -0.119 0.000 1.140 365 I CA 0.299 61.499 61.300 -0.167 0.000 1.420 365 I CB 0.256 38.092 38.000 -0.275 0.000 1.387 365 I HN 0.373 nan 8.210 nan 0.000 0.553 366 K N 4.717 125.051 120.400 -0.111 0.000 2.468 366 K HA 0.666 4.987 4.320 0.001 0.000 0.252 366 K C -0.907 175.647 176.600 -0.076 0.000 0.932 366 K CA -0.672 55.565 56.287 -0.084 0.000 0.794 366 K CB 2.077 34.522 32.500 -0.091 0.000 1.241 366 K HN 0.674 nan 8.250 nan 0.000 0.428 367 A N 4.644 127.428 122.820 -0.059 0.000 2.404 367 A HA 0.454 4.775 4.320 0.001 0.000 0.273 367 A C -0.750 176.798 177.584 -0.060 0.000 1.144 367 A CA -0.062 51.942 52.037 -0.054 0.000 0.806 367 A CB -0.257 18.718 19.000 -0.041 0.000 1.080 367 A HN 0.626 nan 8.150 nan 0.000 0.509 368 L N 3.590 124.773 121.223 -0.067 0.000 2.354 368 L HA 0.482 4.822 4.340 0.001 0.000 0.264 368 L C -2.528 174.289 176.870 -0.090 0.000 1.008 368 L CA -2.369 52.425 54.840 -0.076 0.000 0.819 368 L CB 2.687 44.697 42.059 -0.081 0.000 1.339 368 L HN 0.389 nan 8.230 nan 0.000 0.420 369 P HA 0.315 nan 4.420 nan 0.000 0.276 369 P C -1.162 176.008 177.300 -0.216 0.000 1.243 369 P CA -0.369 62.642 63.100 -0.148 0.000 0.768 369 P CB 0.704 32.311 31.700 -0.155 0.000 0.856 370 R N 2.369 122.743 120.500 -0.210 0.000 2.771 370 R HA 0.469 4.810 4.340 0.001 0.000 0.274 370 R C -0.591 175.600 176.300 -0.183 0.000 0.987 370 R CA -0.879 55.084 56.100 -0.227 0.000 0.908 370 R CB 1.034 31.276 30.300 -0.097 0.000 1.213 370 R HN 0.289 nan 8.270 nan 0.000 0.468 371 F N 2.310 122.257 119.950 -0.004 0.000 2.443 371 F HA 0.107 4.635 4.527 0.001 0.000 0.353 371 F C 1.464 177.262 175.800 -0.004 0.000 1.101 371 F CA -0.388 57.610 58.000 -0.003 0.000 1.226 371 F CB 0.323 39.323 39.000 0.000 0.000 1.140 371 F HN 0.469 nan 8.300 nan 0.000 0.557 372 N N 1.599 120.429 118.700 0.216 0.000 2.431 372 N HA 0.098 4.838 4.740 0.001 0.000 0.289 372 N C 0.682 176.242 175.510 0.084 0.000 1.277 372 N CA -0.366 52.752 53.050 0.113 0.000 0.972 372 N CB 0.116 38.645 38.487 0.071 0.000 1.143 372 N HN 0.603 nan 8.380 nan 0.000 0.578 373 E N -0.140 120.088 120.200 0.047 0.000 2.058 373 E HA -0.188 4.162 4.350 0.001 0.000 0.194 373 E C 0.998 177.601 176.600 0.006 0.000 0.997 373 E CA 1.448 57.863 56.400 0.024 0.000 0.801 373 E CB -0.174 29.538 29.700 0.020 0.000 0.746 373 E HN 0.594 nan 8.360 nan 0.000 0.450 374 K N -0.323 120.084 120.400 0.011 0.000 2.555 374 K HA 0.051 4.372 4.320 0.001 0.000 0.193 374 K C 1.014 177.598 176.600 -0.027 0.000 1.032 374 K CA 0.509 56.793 56.287 -0.005 0.000 1.004 374 K CB 0.209 32.712 32.500 0.006 0.000 0.804 374 K HN 0.231 nan 8.250 nan 0.000 0.496 375 G N 2.023 110.802 108.800 -0.034 0.000 2.176 375 G HA2 -0.286 3.675 3.960 0.001 0.000 0.252 375 G HA3 -0.286 3.675 3.960 0.001 0.000 0.252 375 G C -0.597 174.300 174.900 -0.005 0.000 1.024 375 G CA -0.058 44.956 45.100 -0.144 0.000 0.755 375 G HN 0.434 nan 8.290 nan 0.000 0.507 376 E N -0.623 119.656 120.200 0.131 0.000 2.231 376 E HA 0.474 4.824 4.350 0.001 0.000 0.277 376 E C 0.398 177.170 176.600 0.286 0.000 0.999 376 E CA -0.905 55.599 56.400 0.173 0.000 0.827 376 E CB 2.027 31.781 29.700 0.090 0.000 1.101 376 E HN 0.077 nan 8.360 nan 0.000 0.393 377 V N 3.590 123.646 119.914 0.238 0.000 2.446 377 V HA 0.015 4.135 4.120 0.001 0.000 0.276 377 V C -0.036 176.073 176.094 0.025 0.000 1.030 377 V CA -0.115 62.233 62.300 0.079 0.000 1.033 377 V CB -0.125 31.701 31.823 0.005 0.000 0.993 377 V HN 0.785 nan 8.190 nan 0.000 0.477 378 C N 4.676 123.972 119.300 -0.006 0.000 2.719 378 C HA 0.459 4.920 4.460 0.001 0.000 0.327 378 C C 0.390 175.357 174.990 -0.038 0.000 1.238 378 C CA -1.288 57.725 59.018 -0.008 0.000 1.727 378 C CB 1.833 29.581 27.740 0.013 0.000 2.256 378 C HN 0.841 nan 8.230 nan 0.000 0.489 379 K N 1.546 121.928 120.400 -0.029 0.000 2.349 379 K HA 0.535 4.855 4.320 0.001 0.000 0.289 379 K C -0.446 176.132 176.600 -0.037 0.000 1.064 379 K CA 0.154 56.419 56.287 -0.037 0.000 0.947 379 K CB 0.343 32.827 32.500 -0.028 0.000 1.007 379 K HN 0.846 nan 8.250 nan 0.000 0.478 380 A N 4.426 127.217 122.820 -0.048 0.000 2.365 380 A HA 0.313 4.634 4.320 0.001 0.000 0.318 380 A C -0.995 176.556 177.584 -0.055 0.000 1.091 380 A CA -0.850 51.159 52.037 -0.047 0.000 0.763 380 A CB 1.271 20.243 19.000 -0.047 0.000 1.248 380 A HN 0.669 nan 8.150 nan 0.000 0.442 381 Q N 2.289 122.056 119.800 -0.055 0.000 2.406 381 Q HA 0.313 4.654 4.340 0.001 0.000 0.242 381 Q C -0.631 175.316 176.000 -0.088 0.000 1.036 381 Q CA -0.001 55.760 55.803 -0.070 0.000 0.904 381 Q CB 0.831 29.530 28.738 -0.064 0.000 1.244 381 Q HN 0.541 nan 8.270 nan 0.000 0.478 382 I N 2.617 123.129 120.570 -0.096 0.000 2.412 382 I HA 0.458 4.629 4.170 0.001 0.000 0.296 382 I C 0.078 176.115 176.117 -0.134 0.000 0.987 382 I CA -0.649 60.590 61.300 -0.102 0.000 1.180 382 I CB 1.479 39.424 38.000 -0.092 0.000 1.340 382 I HN 0.502 nan 8.210 nan 0.000 0.455 383 M N 5.368 124.883 119.600 -0.142 0.000 2.393 383 M HA 0.422 4.902 4.480 0.001 0.000 0.299 383 M C -1.195 174.989 176.300 -0.192 0.000 1.103 383 M CA -0.512 54.682 55.300 -0.176 0.000 0.910 383 M CB 2.282 34.776 32.600 -0.178 0.000 1.659 383 M HN 0.525 nan 8.290 nan 0.000 0.445 384 N N 1.415 119.943 118.700 -0.286 0.000 2.508 384 N HA 0.603 5.343 4.740 0.001 0.000 0.285 384 N C -1.481 173.863 175.510 -0.275 0.000 1.144 384 N CA -0.580 52.248 53.050 -0.370 0.000 0.978 384 N CB 2.374 40.352 38.487 -0.849 0.000 1.180 384 N HN 0.348 nan 8.380 nan 0.000 0.484 385 V N 0.602 120.399 119.914 -0.195 0.000 2.709 385 V HA 0.605 4.725 4.120 0.001 0.000 0.308 385 V C -1.212 174.703 176.094 -0.299 0.000 1.062 385 V CA -0.317 61.777 62.300 -0.342 0.000 0.901 385 V CB 1.832 33.421 31.823 -0.391 0.000 1.003 385 V HN 0.696 nan 8.190 nan 0.000 0.425 386 S N 6.054 121.498 115.700 -0.428 0.000 2.605 386 S HA 0.609 5.080 4.470 0.001 0.000 0.308 386 S C -1.418 172.974 174.600 -0.346 0.000 1.113 386 S CA -0.387 57.667 58.200 -0.242 0.000 1.049 386 S CB 1.032 64.180 63.200 -0.088 0.000 1.001 386 S HN 0.727 nan 8.310 nan 0.000 0.480 387 W N 1.634 122.931 121.300 -0.005 0.000 2.573 387 W HA 0.597 5.257 4.660 0.001 0.000 0.326 387 W C 0.142 176.638 176.519 -0.038 0.000 1.049 387 W CA -0.546 56.794 57.345 -0.009 0.000 1.220 387 W CB 1.417 30.932 29.460 0.092 0.000 1.373 387 W HN 0.406 nan 8.180 nan 0.000 0.507 388 S N 1.723 117.534 115.700 0.185 0.000 2.501 388 S HA 0.889 5.360 4.470 0.001 0.000 0.301 388 S C -0.570 174.060 174.600 0.050 0.000 1.096 388 S CA -0.752 57.510 58.200 0.103 0.000 1.063 388 S CB 1.588 64.867 63.200 0.133 0.000 1.042 388 S HN 0.537 nan 8.310 nan 0.000 0.494 389 A N 1.385 124.233 122.820 0.047 0.000 2.498 389 A HA 0.634 4.955 4.320 0.001 0.000 0.298 389 A C -1.251 176.306 177.584 -0.045 0.000 1.075 389 A CA -0.735 51.293 52.037 -0.015 0.000 0.714 389 A CB 1.076 20.090 19.000 0.023 0.000 1.299 389 A HN 0.655 nan 8.150 nan 0.000 0.407 390 D N 0.600 120.938 120.400 -0.104 0.000 2.359 390 D HA 0.049 4.690 4.640 0.001 0.000 0.250 390 D C 0.519 176.821 176.300 0.004 0.000 1.264 390 D CA 0.258 54.211 54.000 -0.078 0.000 0.911 390 D CB 0.227 40.970 40.800 -0.095 0.000 1.056 390 D HN 0.560 nan 8.370 nan 0.000 0.499 391 H N 4.274 123.345 119.070 0.002 0.000 2.563 391 H HA 0.093 4.650 4.556 0.001 0.000 0.272 391 H C 1.321 176.622 175.328 -0.044 0.000 1.005 391 H CA 0.568 56.601 56.048 -0.024 0.000 1.171 391 H CB 0.403 30.169 29.762 0.007 0.000 1.351 391 H HN 0.462 nan 8.280 nan 0.000 0.602 392 R N -0.175 120.395 120.500 0.117 0.000 2.115 392 R HA -0.045 4.296 4.340 0.001 0.000 0.230 392 R C 1.771 178.099 176.300 0.047 0.000 1.111 392 R CA 1.765 57.902 56.100 0.062 0.000 0.976 392 R CB 0.191 30.506 30.300 0.024 0.000 0.870 392 R HN 0.415 nan 8.270 nan 0.000 0.445 393 I N -4.015 116.565 120.570 0.017 0.000 4.526 393 I HA 0.288 4.459 4.170 0.001 0.000 0.330 393 I C 0.135 176.222 176.117 -0.050 0.000 1.323 393 I CA -0.165 61.125 61.300 -0.017 0.000 1.218 393 I CB 0.822 38.793 38.000 -0.048 0.000 1.233 393 I HN -0.192 nan 8.210 nan 0.000 0.430 394 I N 3.805 124.317 120.570 -0.097 0.000 2.382 394 I HA 0.309 4.480 4.170 0.001 0.000 0.286 394 I C -0.890 174.986 176.117 -0.401 0.000 1.002 394 I CA -0.768 60.417 61.300 -0.192 0.000 1.135 394 I CB 1.175 39.062 38.000 -0.188 0.000 1.288 394 I HN 0.184 nan 8.210 nan 0.000 0.448 395 D N 4.433 124.625 120.400 -0.346 0.000 2.432 395 D HA 0.235 4.875 4.640 0.001 0.000 0.258 395 D C 1.264 177.217 176.300 -0.578 0.000 1.146 395 D CA -0.642 53.073 54.000 -0.474 0.000 1.015 395 D CB 0.983 41.689 40.800 -0.157 0.000 1.107 395 D HN 0.500 nan 8.370 nan 0.000 0.529 396 G N -0.801 107.633 108.800 -0.611 0.000 2.408 396 G HA2 -0.087 3.874 3.960 0.001 0.000 0.217 396 G HA3 -0.087 3.874 3.960 0.001 0.000 0.217 396 G C 1.404 176.136 174.900 -0.281 0.000 1.150 396 G CA 0.986 45.747 45.100 -0.565 0.000 0.776 396 G HN 0.635 nan 8.290 nan 0.000 0.542 397 A N 0.358 123.046 122.820 -0.220 0.000 1.930 397 A HA 0.038 4.358 4.320 0.001 0.000 0.217 397 A C 2.522 179.967 177.584 -0.232 0.000 1.175 397 A CA 2.296 54.232 52.037 -0.169 0.000 0.627 397 A CB -0.846 18.101 19.000 -0.088 0.000 0.815 397 A HN 0.272 nan 8.150 nan 0.000 0.443 398 T N -0.063 114.350 114.554 -0.234 0.000 2.684 398 T HA -0.143 4.208 4.350 0.001 0.000 0.267 398 T C 1.887 176.306 174.700 -0.468 0.000 1.036 398 T CA 1.782 63.702 62.100 -0.300 0.000 1.148 398 T CB -0.495 68.272 68.868 -0.167 0.000 0.863 398 T HN 0.166 nan 8.240 nan 0.000 0.436 399 V N 1.143 120.826 119.914 -0.385 0.000 2.343 399 V HA -0.152 3.968 4.120 0.001 0.000 0.247 399 V C 2.700 178.457 176.094 -0.562 0.000 1.051 399 V CA 1.897 63.956 62.300 -0.401 0.000 1.036 399 V CB -0.839 30.857 31.823 -0.212 0.000 0.654 399 V HN 0.491 nan 8.190 nan 0.000 0.451 400 S N -0.244 115.036 115.700 -0.701 0.000 2.345 400 S HA -0.196 4.275 4.470 0.001 0.000 0.220 400 S C 2.216 176.594 174.600 -0.370 0.000 1.031 400 S CA 1.541 59.260 58.200 -0.802 0.000 0.996 400 S CB -0.214 62.667 63.200 -0.532 0.000 0.882 400 S HN 0.544 nan 8.310 nan 0.000 0.445 401 R N -0.495 119.784 120.500 -0.369 0.000 2.091 401 R HA -0.083 4.257 4.340 0.001 0.000 0.238 401 R C 2.179 178.181 176.300 -0.495 0.000 1.136 401 R CA 1.761 57.659 56.100 -0.336 0.000 0.959 401 R CB -0.696 29.427 30.300 -0.296 0.000 0.856 401 R HN 0.579 nan 8.270 nan 0.000 0.437 402 F N 1.268 120.597 119.950 -1.035 0.000 2.095 402 F HA -0.261 4.266 4.527 0.001 0.000 0.298 402 F C 2.575 178.214 175.800 -0.267 0.000 1.104 402 F CA 1.951 59.511 58.000 -0.732 0.000 1.232 402 F CB -0.611 37.941 39.000 -0.746 0.000 0.987 402 F HN -0.096 nan 8.300 nan 0.000 0.475 403 S N 0.422 115.883 115.700 -0.399 0.000 2.356 403 S HA -0.216 4.255 4.470 0.001 0.000 0.223 403 S C 1.915 176.591 174.600 0.127 0.000 1.032 403 S CA 1.692 59.827 58.200 -0.108 0.000 1.005 403 S CB -0.614 62.760 63.200 0.290 0.000 0.867 403 S HN 0.546 nan 8.310 nan 0.000 0.449 404 N N 1.333 120.075 118.700 0.070 0.000 2.205 404 N HA -0.080 4.660 4.740 0.001 0.000 0.186 404 N C 1.533 177.058 175.510 0.025 0.000 1.015 404 N CA 1.083 54.182 53.050 0.083 0.000 0.862 404 N CB -0.650 37.872 38.487 0.059 0.000 0.986 404 N HN 0.391 nan 8.380 nan 0.000 0.429 405 L N -0.788 120.414 121.223 -0.035 0.000 2.068 405 L HA 0.032 4.372 4.340 0.001 0.000 0.204 405 L C 2.104 178.920 176.870 -0.091 0.000 1.076 405 L CA 1.249 56.035 54.840 -0.090 0.000 0.753 405 L CB -0.811 41.276 42.059 0.046 0.000 0.910 405 L HN 0.244 nan 8.230 nan 0.000 0.439 406 W N 1.130 122.292 121.300 -0.230 0.000 2.333 406 W HA -0.265 4.396 4.660 0.001 0.000 0.316 406 W C 2.706 179.276 176.519 0.086 0.000 1.215 406 W CA 2.681 59.997 57.345 -0.049 0.000 1.278 406 W CB -0.265 29.021 29.460 -0.290 0.000 1.154 406 W HN 0.186 nan 8.180 nan 0.000 0.486 407 K N 0.398 120.912 120.400 0.189 0.000 2.032 407 K HA -0.254 4.067 4.320 0.001 0.000 0.209 407 K C 2.303 178.865 176.600 -0.064 0.000 1.048 407 K CA 2.504 58.798 56.287 0.012 0.000 0.927 407 K CB -0.691 31.919 32.500 0.183 0.000 0.712 407 K HN 0.260 nan 8.250 nan 0.000 0.441 408 S N -0.415 115.259 115.700 -0.043 0.000 2.400 408 S HA -0.182 4.289 4.470 0.001 0.000 0.232 408 S C 1.903 176.463 174.600 -0.067 0.000 1.025 408 S CA 0.913 59.081 58.200 -0.054 0.000 0.993 408 S CB -0.652 62.570 63.200 0.037 0.000 0.808 408 S HN 0.379 nan 8.310 nan 0.000 0.478 409 Y N 1.753 122.064 120.300 0.019 0.000 2.293 409 Y HA 0.186 4.736 4.550 0.001 0.000 0.291 409 Y C 2.178 178.019 175.900 -0.099 0.000 1.137 409 Y CA 0.320 58.424 58.100 0.007 0.000 1.202 409 Y CB -0.483 38.001 38.460 0.039 0.000 0.990 409 Y HN 0.272 nan 8.280 nan 0.000 0.537 410 L N -1.063 120.136 121.223 -0.041 0.000 2.249 410 L HA -0.037 4.303 4.340 0.001 0.000 0.207 410 L C 2.078 178.877 176.870 -0.117 0.000 1.090 410 L CA 0.713 55.489 54.840 -0.105 0.000 0.802 410 L CB -0.311 41.594 42.059 -0.256 0.000 0.947 410 L HN 0.121 nan 8.230 nan 0.000 0.453 411 E N 0.599 120.713 120.200 -0.144 0.000 2.107 411 E HA -0.053 4.297 4.350 0.001 0.000 0.191 411 E C 0.161 176.629 176.600 -0.220 0.000 0.982 411 E CA 0.697 57.005 56.400 -0.153 0.000 0.809 411 E CB 0.122 29.743 29.700 -0.132 0.000 0.756 411 E HN 0.484 nan 8.360 nan 0.000 0.459 412 N N 1.009 119.507 118.700 -0.337 0.000 2.841 412 N HA 0.136 4.876 4.740 0.001 0.000 0.257 412 N C -2.423 172.884 175.510 -0.337 0.000 1.396 412 N CA -1.025 51.696 53.050 -0.548 0.000 0.823 412 N CB 1.472 39.113 38.487 -1.411 0.000 1.162 412 N HN -0.035 nan 8.380 nan 0.000 0.503 413 P HA -0.054 nan 4.420 nan 0.000 0.228 413 P C 1.182 178.540 177.300 0.096 0.000 1.151 413 P CA 0.629 63.743 63.100 0.025 0.000 0.770 413 P CB 0.364 32.068 31.700 0.007 0.000 0.786 414 A N -1.556 121.306 122.820 0.070 0.000 2.067 414 A HA -0.093 4.228 4.320 0.001 0.000 0.217 414 A C 1.635 179.438 177.584 0.366 0.000 1.156 414 A CA 0.773 52.914 52.037 0.174 0.000 0.683 414 A CB -1.350 17.741 19.000 0.152 0.000 0.808 414 A HN 0.031 nan 8.150 nan 0.000 0.455 415 F N -0.210 119.832 119.950 0.152 0.000 2.234 415 F HA -0.060 4.468 4.527 0.001 0.000 0.299 415 F C 2.332 178.309 175.800 0.295 0.000 1.087 415 F CA 0.546 58.678 58.000 0.219 0.000 1.340 415 F CB -0.900 38.237 39.000 0.230 0.000 1.031 415 F HN 0.176 nan 8.300 nan 0.000 0.500 416 M N -0.840 119.012 119.600 0.420 0.000 2.117 416 M HA -0.234 4.247 4.480 0.001 0.000 0.262 416 M C 2.393 178.747 176.300 0.090 0.000 1.065 416 M CA 1.400 56.761 55.300 0.103 0.000 1.114 416 M CB -0.686 31.915 32.600 0.002 0.000 1.361 416 M HN 0.124 nan 8.290 nan 0.000 0.408 417 L N 0.248 121.548 121.223 0.127 0.000 2.081 417 L HA -0.278 4.062 4.340 0.001 0.000 0.212 417 L C 2.419 179.340 176.870 0.085 0.000 1.080 417 L CA 1.198 56.094 54.840 0.095 0.000 0.754 417 L CB -0.420 41.701 42.059 0.103 0.000 0.893 417 L HN 0.393 nan 8.230 nan 0.000 0.433 418 L N -0.469 120.821 121.223 0.112 0.000 2.013 418 L HA -0.289 4.051 4.340 0.001 0.000 0.212 418 L C 1.353 178.258 176.870 0.059 0.000 1.073 418 L CA 1.721 56.610 54.840 0.082 0.000 0.753 418 L CB -0.227 41.882 42.059 0.084 0.000 0.890 418 L HN 0.401 nan 8.230 nan 0.000 0.432 419 D N -0.815 119.623 120.400 0.064 0.000 2.431 419 D HA 0.217 4.858 4.640 0.001 0.000 0.213 419 D C 0.371 176.685 176.300 0.024 0.000 1.130 419 D CA 0.022 54.048 54.000 0.043 0.000 0.834 419 D CB 0.594 41.428 40.800 0.057 0.000 0.985 419 D HN 0.242 nan 8.370 nan 0.000 0.504 420 L N 0.922 122.158 121.223 0.021 0.000 2.375 420 L HA 0.320 4.660 4.340 0.001 0.000 0.271 420 L C 0.695 177.573 176.870 0.013 0.000 1.107 420 L CA -0.163 54.684 54.840 0.011 0.000 0.806 420 L CB 1.035 43.099 42.059 0.008 0.000 1.146 420 L HN -0.369 nan 8.230 nan 0.000 0.447 421 K N 0.000 120.405 120.400 0.008 0.000 2.780 421 K HA 0.000 4.321 4.320 0.001 0.000 0.191 421 K CA 0.000 56.291 56.287 0.007 0.000 0.838 421 K CB 0.000 32.502 32.500 0.004 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543