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 2x1w_1_M DATA FIRST_RESID 134 DATA SEQUENCE GVVYITENKN KTVVIPcLGS ISNLNVSLCA RYPEKRFVPD GNRISWDSKK DATA SEQUENCE GFTIPSYMIS YAGMVFcEAX XXXXXXQSIM YIVVVVGYRI YDVVLSPSHG DATA SEQUENCE IELSVGEKLV LNcTARTELN VGIDFNWEYP SXXXXHKKLV NRDLKTXXXS DATA SEQUENCE EMKKFLSTLT IDGVTRSDQG LYTcAASSGL MTKKNSTFVR VHE 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 134 G HA2 0.000 nan 3.960 nan 0.000 0.244 134 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 134 G C 0.000 174.863 174.900 -0.062 0.000 0.946 134 G CA 0.000 44.930 45.100 -0.284 0.000 0.502 135 V N -0.606 119.345 119.914 0.061 0.000 2.808 135 V HA 0.693 4.814 4.120 0.002 0.000 0.308 135 V C -0.601 175.382 176.094 -0.186 0.000 1.099 135 V CA -0.769 61.458 62.300 -0.122 0.000 0.920 135 V CB 1.823 33.443 31.823 -0.338 0.000 1.014 135 V HN 0.801 nan 8.190 nan 0.000 0.425 136 V N 3.984 123.737 119.914 -0.268 0.000 2.407 136 V HA 0.460 4.580 4.120 0.002 0.000 0.291 136 V C -1.235 174.686 176.094 -0.290 0.000 1.018 136 V CA -0.692 61.471 62.300 -0.227 0.000 0.842 136 V CB 1.348 33.097 31.823 -0.124 0.000 0.996 136 V HN 0.752 nan 8.190 nan 0.000 0.426 137 Y N 4.725 125.036 120.300 0.018 0.000 2.350 137 Y HA 0.503 5.054 4.550 0.001 0.000 0.340 137 Y C 0.415 176.318 175.900 0.004 0.000 1.006 137 Y CA -0.974 57.133 58.100 0.012 0.000 1.166 137 Y CB 0.852 39.317 38.460 0.008 0.000 1.168 137 Y HN 0.377 nan 8.280 nan 0.000 0.502 138 I N 3.714 124.374 120.570 0.151 0.000 2.353 138 I HA 0.220 4.391 4.170 0.002 0.000 0.293 138 I C 0.704 176.884 176.117 0.104 0.000 0.992 138 I CA -0.394 60.964 61.300 0.096 0.000 1.268 138 I CB 1.252 39.294 38.000 0.069 0.000 1.387 138 I HN 0.657 nan 8.210 nan 0.000 0.478 139 T N 2.152 116.755 114.554 0.081 0.000 2.892 139 T HA 0.299 4.650 4.350 0.002 0.000 0.280 139 T C 1.127 175.880 174.700 0.087 0.000 1.004 139 T CA -0.395 61.749 62.100 0.075 0.000 0.950 139 T CB 1.302 70.194 68.868 0.040 0.000 1.309 139 T HN 0.699 nan 8.240 nan 0.000 0.592 140 E N 0.375 120.636 120.200 0.102 0.000 2.107 140 E HA -0.122 4.228 4.350 0.002 0.000 0.191 140 E C 0.754 177.403 176.600 0.081 0.000 0.982 140 E CA 0.463 56.925 56.400 0.104 0.000 0.809 140 E CB -0.343 29.439 29.700 0.137 0.000 0.756 140 E HN 0.509 nan 8.360 nan 0.000 0.459 141 N N 1.708 120.450 118.700 0.070 0.000 2.410 141 N HA -0.016 4.725 4.740 0.002 0.000 0.281 141 N C -0.035 175.517 175.510 0.069 0.000 1.241 141 N CA 0.230 53.315 53.050 0.058 0.000 0.998 141 N CB 0.587 39.101 38.487 0.045 0.000 1.376 141 N HN 0.165 nan 8.380 nan 0.000 0.490 142 K N 1.528 121.973 120.400 0.076 0.000 2.432 142 K HA 0.009 4.330 4.320 0.002 0.000 0.196 142 K C 1.157 177.863 176.600 0.177 0.000 1.038 142 K CA 0.217 56.574 56.287 0.118 0.000 0.986 142 K CB 0.278 32.848 32.500 0.118 0.000 0.782 142 K HN 0.357 nan 8.250 nan 0.000 0.485 143 N N 1.526 120.291 118.700 0.108 0.000 2.336 143 N HA -0.085 4.656 4.740 0.002 0.000 0.177 143 N C 0.093 175.680 175.510 0.128 0.000 1.018 143 N CA 0.574 53.705 53.050 0.135 0.000 0.878 143 N CB 0.116 38.617 38.487 0.023 0.000 0.997 143 N HN -0.134 nan 8.380 nan 0.000 0.433 144 K N 1.349 121.795 120.400 0.077 0.000 2.600 144 K HA -0.082 4.239 4.320 0.002 0.000 0.280 144 K C -0.080 176.552 176.600 0.053 0.000 0.971 144 K CA 0.368 56.687 56.287 0.052 0.000 1.053 144 K CB 0.060 32.583 32.500 0.039 0.000 0.856 144 K HN 0.291 nan 8.250 nan 0.000 0.495 145 T N -0.036 114.534 114.554 0.027 0.000 2.874 145 T HA 0.579 4.930 4.350 0.002 0.000 0.281 145 T C -0.257 174.442 174.700 -0.002 0.000 0.994 145 T CA -0.987 61.117 62.100 0.005 0.000 1.015 145 T CB 1.242 70.103 68.868 -0.010 0.000 1.028 145 T HN 0.204 nan 8.240 nan 0.000 0.523 146 V N 1.136 121.042 119.914 -0.015 0.000 2.876 146 V HA 0.569 4.690 4.120 0.002 0.000 0.312 146 V C -0.636 175.449 176.094 -0.016 0.000 1.085 146 V CA -0.885 61.406 62.300 -0.014 0.000 0.945 146 V CB 2.382 34.193 31.823 -0.020 0.000 1.017 146 V HN 0.922 nan 8.190 nan 0.000 0.428 147 V N 5.174 125.075 119.914 -0.022 0.000 2.378 147 V HA 0.477 4.597 4.120 0.002 0.000 0.288 147 V C -0.392 175.664 176.094 -0.065 0.000 1.016 147 V CA -0.476 61.810 62.300 -0.023 0.000 0.840 147 V CB 1.375 33.180 31.823 -0.030 0.000 0.994 147 V HN 0.659 nan 8.190 nan 0.000 0.431 148 I N 7.797 128.322 120.570 -0.075 0.000 2.337 148 I HA 0.298 4.469 4.170 0.002 0.000 0.291 148 I C -2.044 173.966 176.117 -0.178 0.000 1.046 148 I CA -1.684 59.455 61.300 -0.269 0.000 1.324 148 I CB 1.104 38.904 38.000 -0.335 0.000 1.409 148 I HN 0.430 nan 8.210 nan 0.000 0.494 149 P HA 0.109 nan 4.420 nan 0.000 0.226 149 P C -0.578 176.792 177.300 0.117 0.000 1.783 149 P CA -0.237 62.858 63.100 -0.007 0.000 0.980 149 P CB -0.264 31.468 31.700 0.053 0.000 1.967 150 c N 3.302 122.007 118.600 0.175 0.000 2.262 150 c HA 0.182 4.753 4.570 0.002 0.000 0.413 150 c C 0.872 175.192 174.090 0.384 0.000 1.019 150 c CA -0.610 55.917 56.329 0.330 0.000 1.320 150 c CB -1.759 40.983 42.510 0.386 0.000 1.657 150 c HN 0.372 nan 8.230 nan 0.000 0.510 151 L N 2.427 123.796 121.223 0.243 0.000 2.483 151 L HA 0.308 4.649 4.340 0.002 0.000 0.276 151 L C 0.953 177.984 176.870 0.268 0.000 1.213 151 L CA 1.112 56.055 54.840 0.171 0.000 0.843 151 L CB 0.338 42.456 42.059 0.099 0.000 1.107 151 L HN 0.718 nan 8.230 nan 0.000 0.487 152 G N 1.437 110.377 108.800 0.234 0.000 2.448 152 G HA2 0.438 4.399 3.960 0.002 0.000 0.324 152 G HA3 0.438 4.399 3.960 0.002 0.000 0.324 152 G C 0.326 175.337 174.900 0.184 0.000 1.203 152 G CA -0.290 45.025 45.100 0.358 0.000 0.954 152 G HN 0.687 nan 8.290 nan 0.000 0.480 153 S N 0.191 115.997 115.700 0.178 0.000 2.456 153 S HA 0.110 4.581 4.470 0.002 0.000 0.224 153 S C 0.551 175.217 174.600 0.110 0.000 1.035 153 S CA 0.461 58.727 58.200 0.111 0.000 0.940 153 S CB 0.030 63.283 63.200 0.088 0.000 0.799 153 S HN 0.412 nan 8.310 nan 0.000 0.508 154 I N 2.337 123.002 120.570 0.159 0.000 2.388 154 I HA 0.197 4.368 4.170 0.002 0.000 0.281 154 I C 1.160 177.407 176.117 0.217 0.000 1.046 154 I CA -0.304 61.084 61.300 0.145 0.000 1.187 154 I CB 1.235 39.304 38.000 0.115 0.000 1.351 154 I HN 0.067 nan 8.210 nan 0.000 0.472 155 S N 3.121 118.907 115.700 0.143 0.000 2.493 155 S HA -0.105 4.365 4.470 0.002 0.000 0.243 155 S C 0.886 175.607 174.600 0.202 0.000 0.991 155 S CA 0.946 59.219 58.200 0.123 0.000 0.957 155 S CB -0.484 62.730 63.200 0.023 0.000 0.756 155 S HN 0.608 nan 8.310 nan 0.000 0.521 156 N N 1.459 120.267 118.700 0.180 0.000 3.170 156 N HA 0.470 5.211 4.740 0.002 0.000 0.305 156 N C -1.334 174.267 175.510 0.153 0.000 1.499 156 N CA -0.274 52.870 53.050 0.156 0.000 1.110 156 N CB 0.782 39.322 38.487 0.089 0.000 1.390 156 N HN 0.314 nan 8.380 nan 0.000 0.508 157 L N 0.978 122.340 121.223 0.231 0.000 2.362 157 L HA 0.500 4.841 4.340 0.002 0.000 0.275 157 L C -0.806 175.978 176.870 -0.143 0.000 0.998 157 L CA -0.632 54.219 54.840 0.018 0.000 0.820 157 L CB 1.362 43.391 42.059 -0.051 0.000 1.270 157 L HN 0.120 nan 8.230 nan 0.000 0.415 158 N N 4.310 122.928 118.700 -0.138 0.000 2.482 158 N HA 0.271 5.012 4.740 0.002 0.000 0.242 158 N C -0.953 174.415 175.510 -0.236 0.000 1.100 158 N CA -0.073 52.897 53.050 -0.132 0.000 0.946 158 N CB 1.070 39.524 38.487 -0.055 0.000 1.227 158 N HN 0.319 nan 8.380 nan 0.000 0.508 159 V N 1.281 120.984 119.914 -0.353 0.000 2.435 159 V HA 0.465 4.586 4.120 0.002 0.000 0.290 159 V C 0.476 176.547 176.094 -0.038 0.000 1.030 159 V CA -0.749 61.316 62.300 -0.392 0.000 0.881 159 V CB 1.451 32.664 31.823 -1.017 0.000 0.983 159 V HN 0.645 nan 8.190 nan 0.000 0.445 160 S N 4.905 120.560 115.700 -0.075 0.000 2.621 160 S HA 0.835 5.306 4.470 0.002 0.000 0.302 160 S C -1.015 173.382 174.600 -0.338 0.000 1.093 160 S CA -0.768 57.394 58.200 -0.062 0.000 1.017 160 S CB 1.946 65.100 63.200 -0.077 0.000 1.077 160 S HN 0.582 nan 8.310 nan 0.000 0.517 161 L N 1.932 122.828 121.223 -0.544 0.000 2.319 161 L HA 0.607 4.948 4.340 0.002 0.000 0.281 161 L C -1.088 175.473 176.870 -0.515 0.000 1.005 161 L CA -0.284 54.114 54.840 -0.736 0.000 0.828 161 L CB 0.584 41.902 42.059 -1.234 0.000 1.227 161 L HN 0.984 nan 8.230 nan 0.000 0.415 162 C N 4.308 123.166 119.300 -0.737 0.000 2.350 162 C HA 0.931 5.392 4.460 0.002 0.000 0.348 162 C C 0.540 175.098 174.990 -0.721 0.000 1.260 162 C CA -0.586 57.956 59.018 -0.792 0.000 1.966 162 C CB 0.168 27.265 27.740 -1.072 0.000 2.380 162 C HN 0.963 nan 8.230 nan 0.000 0.535 163 A N 3.599 126.176 122.820 -0.405 0.000 2.454 163 A HA 1.027 5.348 4.320 0.002 0.000 0.302 163 A C -0.660 176.802 177.584 -0.204 0.000 1.079 163 A CA -0.747 51.139 52.037 -0.252 0.000 0.731 163 A CB 1.281 20.241 19.000 -0.067 0.000 1.299 163 A HN 1.007 nan 8.150 nan 0.000 0.413 164 R N 0.139 120.493 120.500 -0.243 0.000 2.634 164 R HA 0.617 4.958 4.340 0.002 0.000 0.263 164 R C -2.182 174.046 176.300 -0.120 0.000 1.060 164 R CA -0.759 55.127 56.100 -0.356 0.000 0.898 164 R CB 0.770 30.454 30.300 -1.026 0.000 1.253 164 R HN 0.528 nan 8.270 nan 0.000 0.461 165 Y N 0.638 121.009 120.300 0.119 0.000 2.509 165 Y HA 0.525 5.076 4.550 0.002 0.000 0.341 165 Y C -1.989 174.100 175.900 0.315 0.000 1.038 165 Y CA -2.328 55.883 58.100 0.185 0.000 1.089 165 Y CB 1.557 40.081 38.460 0.107 0.000 1.241 165 Y HN 0.518 nan 8.280 nan 0.000 0.468 166 P HA 0.099 nan 4.420 nan 0.000 0.273 166 P C -1.013 176.378 177.300 0.151 0.000 1.250 166 P CA -0.558 62.694 63.100 0.253 0.000 0.793 166 P CB 0.594 32.344 31.700 0.083 0.000 1.011 167 E N 0.973 121.196 120.200 0.038 0.000 2.324 167 E HA 0.147 4.498 4.350 0.002 0.000 0.271 167 E C -0.243 176.291 176.600 -0.110 0.000 1.028 167 E CA 0.184 56.534 56.400 -0.084 0.000 0.890 167 E CB 0.339 29.991 29.700 -0.080 0.000 1.004 167 E HN 0.230 nan 8.360 nan 0.000 0.431 168 K N 2.706 122.997 120.400 -0.181 0.000 2.435 168 K HA 0.468 4.789 4.320 0.002 0.000 0.251 168 K C -0.715 175.529 176.600 -0.594 0.000 0.954 168 K CA -0.917 55.135 56.287 -0.392 0.000 0.820 168 K CB 2.586 34.827 32.500 -0.432 0.000 1.292 168 K HN 0.284 nan 8.250 nan 0.000 0.436 169 R N 2.306 122.379 120.500 -0.713 0.000 2.513 169 R HA 0.392 4.732 4.340 0.002 0.000 0.301 169 R C -1.597 174.308 176.300 -0.658 0.000 0.968 169 R CA -0.502 55.245 56.100 -0.588 0.000 0.872 169 R CB 0.720 30.831 30.300 -0.314 0.000 1.177 169 R HN 0.393 nan 8.270 nan 0.000 0.444 170 F N 3.834 123.709 119.950 -0.125 0.000 2.427 170 F HA 0.375 4.902 4.527 0.001 0.000 0.348 170 F C -0.025 175.825 175.800 0.084 0.000 1.125 170 F CA -0.790 57.194 58.000 -0.026 0.000 0.989 170 F CB 1.923 40.910 39.000 -0.020 0.000 1.165 170 F HN 0.065 nan 8.300 nan 0.000 0.442 171 V N 4.726 124.799 119.914 0.265 0.000 2.539 171 V HA 0.401 4.522 4.120 0.002 0.000 0.292 171 V C -2.080 174.156 176.094 0.237 0.000 1.045 171 V CA -2.164 60.272 62.300 0.227 0.000 0.945 171 V CB 1.623 33.511 31.823 0.107 0.000 0.993 171 V HN 0.477 nan 8.190 nan 0.000 0.464 172 P HA 0.115 nan 4.420 nan 0.000 0.266 172 P C -0.330 176.996 177.300 0.042 0.000 1.215 172 P CA -0.019 63.103 63.100 0.038 0.000 0.763 172 P CB 0.304 31.991 31.700 -0.022 0.000 0.806 173 D N 1.988 122.407 120.400 0.030 0.000 2.340 173 D HA 0.116 4.757 4.640 0.002 0.000 0.217 173 D C 1.457 177.764 176.300 0.012 0.000 1.081 173 D CA 0.221 54.239 54.000 0.030 0.000 0.842 173 D CB -0.443 40.380 40.800 0.039 0.000 0.934 173 D HN 0.507 nan 8.370 nan 0.000 0.511 174 G N 0.142 108.940 108.800 -0.004 0.000 2.225 174 G HA2 -0.411 3.550 3.960 0.002 0.000 0.254 174 G HA3 -0.411 3.550 3.960 0.002 0.000 0.254 174 G C 0.898 175.788 174.900 -0.016 0.000 0.988 174 G CA 0.564 45.659 45.100 -0.009 0.000 0.625 174 G HN 0.558 nan 8.290 nan 0.000 0.527 175 N N -0.154 118.538 118.700 -0.014 0.000 2.378 175 N HA 0.198 4.939 4.740 0.002 0.000 0.225 175 N C 2.238 177.733 175.510 -0.025 0.000 1.153 175 N CA 0.725 53.767 53.050 -0.013 0.000 1.134 175 N CB -0.154 38.334 38.487 0.001 0.000 1.490 175 N HN 0.062 nan 8.380 nan 0.000 0.541 176 R N 0.223 120.714 120.500 -0.015 0.000 2.066 176 R HA 0.130 4.471 4.340 0.002 0.000 0.232 176 R C 0.270 176.535 176.300 -0.059 0.000 1.131 176 R CA 0.754 56.840 56.100 -0.023 0.000 0.955 176 R CB -0.929 29.371 30.300 0.000 0.000 0.851 176 R HN 0.446 nan 8.270 nan 0.000 0.432 177 I N 2.028 122.561 120.570 -0.062 0.000 2.315 177 I HA 0.096 4.267 4.170 0.002 0.000 0.291 177 I C 0.304 176.296 176.117 -0.210 0.000 1.006 177 I CA -0.265 60.968 61.300 -0.112 0.000 1.265 177 I CB 1.343 39.343 38.000 0.002 0.000 1.387 177 I HN 0.077 nan 8.210 nan 0.000 0.475 178 S N 4.483 119.945 115.700 -0.398 0.000 2.705 178 S HA 0.675 5.146 4.470 0.002 0.000 0.280 178 S C -1.759 172.533 174.600 -0.514 0.000 1.174 178 S CA -0.881 57.110 58.200 -0.349 0.000 0.823 178 S CB 2.137 65.225 63.200 -0.186 0.000 1.162 178 S HN 0.640 nan 8.310 nan 0.000 0.487 179 W N 1.207 122.254 121.300 -0.422 0.000 3.036 179 W HA 0.534 5.195 4.660 0.001 0.000 0.337 179 W C -0.712 175.729 176.519 -0.130 0.000 1.055 179 W CA -0.350 56.821 57.345 -0.290 0.000 1.248 179 W CB 1.928 31.284 29.460 -0.172 0.000 1.335 179 W HN 0.834 nan 8.180 nan 0.000 0.446 180 D N 2.192 122.178 120.400 -0.691 0.000 2.360 180 D HA -0.020 4.621 4.640 0.002 0.000 0.210 180 D C 1.779 177.561 176.300 -0.863 0.000 1.047 180 D CA 1.581 55.233 54.000 -0.579 0.000 0.854 180 D CB 0.630 41.217 40.800 -0.356 0.000 0.936 180 D HN 0.449 nan 8.370 nan 0.000 0.514 181 S N -0.913 113.764 115.700 -1.705 0.000 1.906 181 S HA -0.286 4.185 4.470 0.002 0.000 0.229 181 S C 1.497 175.772 174.600 -0.541 0.000 1.003 181 S CA 1.919 59.296 58.200 -1.372 0.000 1.559 181 S CB -1.099 61.581 63.200 -0.867 0.000 2.023 181 S HN 0.293 nan 8.310 nan 0.000 0.555 182 K N 0.748 120.901 120.400 -0.411 0.000 2.166 182 K HA 0.213 4.534 4.320 0.002 0.000 0.201 182 K C 2.128 178.612 176.600 -0.194 0.000 1.052 182 K CA 1.187 57.340 56.287 -0.224 0.000 0.969 182 K CB -0.253 32.145 32.500 -0.170 0.000 0.761 182 K HN 0.607 nan 8.250 nan 0.000 0.459 183 K N -0.239 120.012 120.400 -0.249 0.000 2.108 183 K HA 0.109 4.430 4.320 0.002 0.000 0.204 183 K C 1.034 177.536 176.600 -0.164 0.000 1.036 183 K CA 0.826 57.008 56.287 -0.176 0.000 0.965 183 K CB 0.403 32.803 32.500 -0.166 0.000 0.804 183 K HN 0.229 nan 8.250 nan 0.000 0.454 184 G N 0.560 109.190 108.800 -0.283 0.000 2.270 184 G HA2 -0.090 3.871 3.960 0.002 0.000 0.268 184 G HA3 -0.090 3.871 3.960 0.002 0.000 0.268 184 G C -1.822 173.072 174.900 -0.010 0.000 1.312 184 G CA -0.940 44.091 45.100 -0.115 0.000 1.050 184 G HN 0.083 nan 8.290 nan 0.000 0.474 185 F N 2.126 122.181 119.950 0.176 0.000 2.420 185 F HA 0.635 5.163 4.527 0.002 0.000 0.352 185 F C 0.647 176.466 175.800 0.032 0.000 1.108 185 F CA 0.124 58.258 58.000 0.223 0.000 1.162 185 F CB 1.514 40.639 39.000 0.208 0.000 1.118 185 F HN 0.381 nan 8.300 nan 0.000 0.510 186 T N 7.914 122.385 114.554 -0.139 0.000 2.771 186 T HA 0.579 4.930 4.350 0.002 0.000 0.281 186 T C -0.798 173.870 174.700 -0.054 0.000 0.982 186 T CA -0.440 61.617 62.100 -0.071 0.000 0.978 186 T CB 0.820 69.613 68.868 -0.125 0.000 0.930 186 T HN 0.578 nan 8.240 nan 0.000 0.447 187 I N 3.951 124.537 120.570 0.027 0.000 2.752 187 I HA 0.413 4.583 4.170 0.002 0.000 0.295 187 I C -2.764 173.289 176.117 -0.106 0.000 1.219 187 I CA -3.131 58.155 61.300 -0.023 0.000 1.030 187 I CB 2.881 40.908 38.000 0.045 0.000 1.259 187 I HN 0.339 nan 8.210 nan 0.000 0.423 188 P HA 0.056 nan 4.420 nan 0.000 0.262 188 P C 0.542 177.683 177.300 -0.265 0.000 1.199 188 P CA 0.111 63.106 63.100 -0.174 0.000 0.763 188 P CB 0.640 32.187 31.700 -0.254 0.000 0.790 189 S N 3.196 118.849 115.700 -0.079 0.000 2.420 189 S HA -0.271 4.200 4.470 0.002 0.000 0.237 189 S C 1.709 176.283 174.600 -0.044 0.000 1.023 189 S CA 1.347 59.515 58.200 -0.054 0.000 0.991 189 S CB -1.545 61.670 63.200 0.025 0.000 0.792 189 S HN 0.590 nan 8.310 nan 0.000 0.488 190 Y N 0.530 120.818 120.300 -0.019 0.000 2.571 190 Y HA 0.308 4.858 4.550 0.001 0.000 0.294 190 Y C 1.982 177.892 175.900 0.016 0.000 1.141 190 Y CA 0.310 58.416 58.100 0.009 0.000 1.308 190 Y CB -0.664 37.802 38.460 0.010 0.000 1.002 190 Y HN 0.178 nan 8.280 nan 0.000 0.551 191 M N 0.730 119.963 119.600 -0.613 0.000 2.447 191 M HA 0.115 4.596 4.480 0.002 0.000 0.264 191 M C 1.363 177.596 176.300 -0.112 0.000 1.095 191 M CA 1.210 56.203 55.300 -0.512 0.000 1.125 191 M CB 0.056 32.063 32.600 -0.989 0.000 1.389 191 M HN 0.567 nan 8.290 nan 0.000 0.459 192 I N -3.279 117.222 120.570 -0.116 0.000 4.050 192 I HA 0.249 4.420 4.170 0.002 0.000 0.327 192 I C 1.525 177.558 176.117 -0.140 0.000 1.473 192 I CA -0.099 61.153 61.300 -0.080 0.000 1.124 192 I CB 0.075 37.978 38.000 -0.161 0.000 1.129 192 I HN 0.012 nan 8.210 nan 0.000 0.428 193 S N 0.774 116.484 115.700 0.017 0.000 2.522 193 S HA -0.148 4.323 4.470 0.002 0.000 0.227 193 S C 1.871 176.499 174.600 0.048 0.000 0.986 193 S CA 0.666 58.882 58.200 0.027 0.000 0.929 193 S CB -0.880 62.375 63.200 0.092 0.000 0.769 193 S HN 0.784 nan 8.310 nan 0.000 0.529 194 Y N 1.610 121.944 120.300 0.058 0.000 2.457 194 Y HA 0.599 5.150 4.550 0.002 0.000 0.292 194 Y C 0.897 176.836 175.900 0.066 0.000 1.125 194 Y CA -0.587 57.553 58.100 0.067 0.000 1.254 194 Y CB -0.720 37.785 38.460 0.076 0.000 1.012 194 Y HN 0.359 nan 8.280 nan 0.000 0.555 195 A N 1.115 123.398 122.820 -0.896 0.000 2.322 195 A HA 0.552 4.873 4.320 0.002 0.000 0.269 195 A C 1.630 179.060 177.584 -0.256 0.000 1.094 195 A CA -0.007 51.559 52.037 -0.787 0.000 0.807 195 A CB 0.394 18.811 19.000 -0.971 0.000 1.047 195 A HN 0.540 nan 8.150 nan 0.000 0.487 196 G N 0.627 109.363 108.800 -0.107 0.000 2.395 196 G HA2 0.266 4.227 3.960 0.002 0.000 0.214 196 G HA3 0.266 4.227 3.960 0.002 0.000 0.214 196 G C 0.586 175.474 174.900 -0.021 0.000 1.177 196 G CA 1.206 46.301 45.100 -0.009 0.000 0.794 196 G HN 0.969 nan 8.290 nan 0.000 0.532 197 M N -0.762 118.818 119.600 -0.033 0.000 2.575 197 M HA 0.723 5.204 4.480 0.002 0.000 0.284 197 M C -1.192 175.095 176.300 -0.021 0.000 1.253 197 M CA -1.191 54.114 55.300 0.007 0.000 0.861 197 M CB 2.816 35.461 32.600 0.074 0.000 1.733 197 M HN 0.102 nan 8.290 nan 0.000 0.462 198 V N -0.387 119.552 119.914 0.042 0.000 3.130 198 V HA 0.986 5.107 4.120 0.002 0.000 0.310 198 V C -1.347 174.846 176.094 0.165 0.000 1.158 198 V CA -0.706 61.562 62.300 -0.053 0.000 1.029 198 V CB 2.044 33.785 31.823 -0.137 0.000 1.057 198 V HN 1.169 nan 8.190 nan 0.000 0.436 199 F N -0.763 119.176 119.950 -0.019 0.000 2.688 199 F HA 0.817 5.345 4.527 0.001 0.000 0.308 199 F C -0.526 175.233 175.800 -0.068 0.000 1.117 199 F CA -1.059 56.967 58.000 0.042 0.000 0.976 199 F CB 0.245 39.267 39.000 0.036 0.000 1.291 199 F HN 0.687 nan 8.300 nan 0.000 0.439 200 c N 1.744 120.440 118.600 0.159 0.000 2.605 200 c HA 0.610 5.181 4.570 0.002 0.000 0.404 200 c C 0.093 174.255 174.090 0.121 0.000 1.284 200 c CA -0.060 56.277 56.329 0.013 0.000 2.199 200 c CB 0.433 42.995 42.510 0.086 0.000 2.647 200 c HN 0.891 nan 8.230 nan 0.000 0.604 201 E N 0.712 120.902 120.200 -0.016 0.000 2.308 201 E HA 0.658 5.009 4.350 0.002 0.000 0.275 201 E C -0.989 175.566 176.600 -0.074 0.000 0.890 201 E CA -0.311 56.105 56.400 0.027 0.000 0.754 201 E CB 1.686 31.442 29.700 0.094 0.000 1.207 201 E HN 0.870 nan 8.360 nan 0.000 0.426 211 S N 1.688 117.447 115.700 0.099 0.000 2.598 211 S HA 0.686 5.157 4.470 0.002 0.000 0.267 211 S C 0.712 175.335 174.600 0.037 0.000 1.189 211 S CA -0.671 57.599 58.200 0.116 0.000 1.010 211 S CB 0.128 63.480 63.200 0.253 0.000 1.084 211 S HN 0.800 nan 8.310 nan 0.000 0.541 212 I N -1.126 119.448 120.570 0.005 0.000 2.575 212 I HA 0.289 4.460 4.170 0.002 0.000 0.285 212 I C 0.238 176.258 176.117 -0.160 0.000 1.085 212 I CA -0.903 60.310 61.300 -0.144 0.000 1.403 212 I CB 0.229 38.073 38.000 -0.259 0.000 1.409 212 I HN 0.433 nan 8.210 nan 0.000 0.557 213 M N 4.983 124.494 119.600 -0.149 0.000 2.251 213 M HA 0.153 4.634 4.480 0.002 0.000 0.343 213 M C -0.833 175.367 176.300 -0.168 0.000 1.245 213 M CA 0.766 56.048 55.300 -0.031 0.000 1.061 213 M CB -0.762 31.813 32.600 -0.042 0.000 1.723 213 M HN 0.516 nan 8.290 nan 0.000 0.449 214 Y N 2.164 122.489 120.300 0.043 0.000 2.352 214 Y HA 0.493 5.043 4.550 0.001 0.000 0.339 214 Y C 0.355 176.234 175.900 -0.036 0.000 0.992 214 Y CA -0.652 57.441 58.100 -0.012 0.000 1.100 214 Y CB 1.281 39.727 38.460 -0.023 0.000 1.192 214 Y HN 0.500 nan 8.280 nan 0.000 0.458 215 I N 4.329 124.931 120.570 0.053 0.000 2.416 215 I HA 0.147 4.317 4.170 0.002 0.000 0.288 215 I C -0.460 175.635 176.117 -0.036 0.000 1.051 215 I CA -0.548 60.753 61.300 0.002 0.000 1.375 215 I CB 0.565 38.551 38.000 -0.023 0.000 1.407 215 I HN 0.265 nan 8.210 nan 0.000 0.516 216 V N 7.697 127.591 119.914 -0.034 0.000 2.583 216 V HA 0.227 4.347 4.120 0.002 0.000 0.287 216 V C 0.148 176.221 176.094 -0.034 0.000 1.051 216 V CA -0.378 61.887 62.300 -0.059 0.000 1.010 216 V CB 1.482 33.259 31.823 -0.076 0.000 0.988 216 V HN 0.441 nan 8.190 nan 0.000 0.478 217 V N 5.417 125.317 119.914 -0.024 0.000 2.445 217 V HA 0.247 4.368 4.120 0.002 0.000 0.283 217 V C -0.228 175.947 176.094 0.134 0.000 1.014 217 V CA -0.556 61.787 62.300 0.071 0.000 0.852 217 V CB 1.706 33.609 31.823 0.133 0.000 1.021 217 V HN 0.607 nan 8.190 nan 0.000 0.435 218 V N 5.859 125.834 119.914 0.102 0.000 2.470 218 V HA 0.388 4.509 4.120 0.002 0.000 0.276 218 V C 0.212 176.379 176.094 0.121 0.000 1.040 218 V CA -0.130 62.234 62.300 0.108 0.000 1.008 218 V CB 1.415 33.289 31.823 0.086 0.000 0.990 218 V HN 0.730 nan 8.190 nan 0.000 0.477 219 V N 2.691 122.680 119.914 0.125 0.000 2.656 219 V HA 1.015 5.135 4.120 0.002 0.000 0.307 219 V C 0.284 176.447 176.094 0.114 0.000 1.051 219 V CA -0.270 62.094 62.300 0.106 0.000 0.893 219 V CB 1.355 33.224 31.823 0.076 0.000 0.999 219 V HN 0.819 nan 8.190 nan 0.000 0.426 220 G N 2.490 111.353 108.800 0.105 0.000 2.552 220 G HA2 0.621 4.582 3.960 0.002 0.000 0.318 220 G HA3 0.621 4.582 3.960 0.002 0.000 0.318 220 G C -0.515 174.485 174.900 0.166 0.000 1.240 220 G CA -0.041 45.131 45.100 0.119 0.000 1.002 220 G HN 1.607 nan 8.290 nan 0.000 0.493 221 Y N -2.676 117.578 120.300 -0.077 0.000 2.673 221 Y HA 0.451 5.002 4.550 0.002 0.000 0.289 221 Y C 0.843 176.661 175.900 -0.138 0.000 0.975 221 Y CA -0.751 57.285 58.100 -0.106 0.000 1.163 221 Y CB 0.201 38.606 38.460 -0.093 0.000 1.425 221 Y HN 0.379 nan 8.280 nan 0.000 0.588 222 R N 2.894 122.911 120.500 -0.806 0.000 2.351 222 R HA 0.410 4.751 4.340 0.002 0.000 0.318 222 R C -0.927 175.018 176.300 -0.592 0.000 1.055 222 R CA -0.022 55.616 56.100 -0.770 0.000 0.968 222 R CB 0.192 30.049 30.300 -0.739 0.000 0.974 222 R HN 0.408 nan 8.270 nan 0.000 0.439 223 I N 6.113 126.435 120.570 -0.412 0.000 2.321 223 I HA 0.092 4.262 4.170 0.002 0.000 0.291 223 I C 0.358 176.340 176.117 -0.226 0.000 0.998 223 I CA -0.533 60.573 61.300 -0.324 0.000 1.227 223 I CB 1.337 39.226 38.000 -0.184 0.000 1.368 223 I HN 0.778 nan 8.210 nan 0.000 0.466 224 Y N 3.490 123.770 120.300 -0.034 0.000 2.138 224 Y HA -0.103 4.448 4.550 0.001 0.000 0.286 224 Y C 0.725 176.619 175.900 -0.010 0.000 1.115 224 Y CA 0.220 58.306 58.100 -0.023 0.000 1.105 224 Y CB 0.181 38.636 38.460 -0.009 0.000 1.004 224 Y HN 0.574 nan 8.280 nan 0.000 0.494 225 D N -1.652 118.851 120.400 0.171 0.000 2.583 225 D HA 0.429 5.070 4.640 0.002 0.000 0.248 225 D C -1.571 174.777 176.300 0.081 0.000 1.209 225 D CA -0.675 53.385 54.000 0.099 0.000 0.848 225 D CB 1.930 42.785 40.800 0.093 0.000 1.431 225 D HN -0.147 nan 8.370 nan 0.000 0.436 226 V N 0.327 120.276 119.914 0.059 0.000 2.483 226 V HA 0.587 4.708 4.120 0.002 0.000 0.297 226 V C -0.648 175.481 176.094 0.058 0.000 1.027 226 V CA -0.670 61.668 62.300 0.064 0.000 0.855 226 V CB 1.688 33.527 31.823 0.027 0.000 0.995 226 V HN 0.579 nan 8.190 nan 0.000 0.424 227 V N 6.137 126.097 119.914 0.076 0.000 2.638 227 V HA 0.500 4.621 4.120 0.002 0.000 0.306 227 V C -0.414 175.726 176.094 0.077 0.000 1.052 227 V CA -0.550 61.793 62.300 0.071 0.000 0.885 227 V CB 2.177 34.044 31.823 0.075 0.000 0.999 227 V HN 0.655 nan 8.190 nan 0.000 0.424 228 L N 3.338 124.609 121.223 0.080 0.000 2.312 228 L HA 0.675 5.016 4.340 0.002 0.000 0.281 228 L C 0.207 177.135 176.870 0.098 0.000 1.070 228 L CA 0.018 54.918 54.840 0.099 0.000 0.805 228 L CB 1.812 43.941 42.059 0.115 0.000 1.174 228 L HN 0.713 nan 8.230 nan 0.000 0.434 229 S N 4.548 120.302 115.700 0.090 0.000 2.733 229 S HA 0.591 5.062 4.470 0.002 0.000 0.294 229 S C -2.643 171.981 174.600 0.040 0.000 1.149 229 S CA -1.315 56.923 58.200 0.063 0.000 1.034 229 S CB 1.667 64.898 63.200 0.052 0.000 1.015 229 S HN 0.215 nan 8.310 nan 0.000 0.486 230 P HA 0.253 nan 4.420 nan 0.000 0.274 230 P C 0.346 177.678 177.300 0.053 0.000 1.237 230 P CA -0.439 62.665 63.100 0.006 0.000 0.793 230 P CB 0.788 32.458 31.700 -0.049 0.000 0.977 231 S N -0.654 115.111 115.700 0.108 0.000 2.511 231 S HA 0.114 4.584 4.470 0.002 0.000 0.214 231 S C 0.453 175.242 174.600 0.315 0.000 0.997 231 S CA 0.092 58.425 58.200 0.222 0.000 0.908 231 S CB -0.647 62.721 63.200 0.281 0.000 0.803 231 S HN 0.749 nan 8.310 nan 0.000 0.504 232 H N -2.912 116.191 119.070 0.056 0.000 2.984 232 H HA 0.403 4.960 4.556 0.001 0.000 0.298 232 H C 0.454 175.818 175.328 0.060 0.000 1.378 232 H CA -0.381 55.709 56.048 0.070 0.000 1.241 232 H CB 0.601 30.403 29.762 0.067 0.000 1.894 232 H HN 0.637 nan 8.280 nan 0.000 0.511 233 G N 0.819 109.658 108.800 0.065 0.000 2.159 233 G HA2 -0.264 3.697 3.960 0.002 0.000 0.256 233 G HA3 -0.264 3.697 3.960 0.002 0.000 0.256 233 G C 0.282 175.179 174.900 -0.005 0.000 0.977 233 G CA 0.165 45.271 45.100 0.010 0.000 0.652 233 G HN 0.717 nan 8.290 nan 0.000 0.531 234 I N 0.867 121.435 120.570 -0.003 0.000 2.662 234 I HA 0.281 4.452 4.170 0.002 0.000 0.285 234 I C 0.592 176.709 176.117 -0.001 0.000 1.161 234 I CA 0.789 62.070 61.300 -0.032 0.000 1.415 234 I CB 0.756 38.713 38.000 -0.071 0.000 1.385 234 I HN 0.231 nan 8.210 nan 0.000 0.552 235 E N 7.447 127.648 120.200 0.001 0.000 2.281 235 E HA 0.549 4.900 4.350 0.002 0.000 0.266 235 E C -1.557 175.053 176.600 0.016 0.000 0.893 235 E CA -0.557 55.874 56.400 0.052 0.000 0.798 235 E CB 1.450 31.223 29.700 0.122 0.000 1.245 235 E HN 0.465 nan 8.360 nan 0.000 0.410 236 L N 1.618 122.788 121.223 -0.088 0.000 2.341 236 L HA 0.595 4.936 4.340 0.002 0.000 0.267 236 L C 0.042 176.615 176.870 -0.496 0.000 1.009 236 L CA -1.114 53.612 54.840 -0.190 0.000 0.819 236 L CB 2.086 44.044 42.059 -0.167 0.000 1.323 236 L HN 0.352 nan 8.230 nan 0.000 0.425 237 S N 0.414 115.870 115.700 -0.406 0.000 2.617 237 S HA 0.342 4.813 4.470 0.002 0.000 0.269 237 S C 0.014 174.469 174.600 -0.241 0.000 1.292 237 S CA -0.664 57.268 58.200 -0.446 0.000 1.010 237 S CB 1.748 64.859 63.200 -0.149 0.000 0.944 237 S HN 0.303 nan 8.310 nan 0.000 0.536 238 V N 2.399 122.207 119.914 -0.178 0.000 2.557 238 V HA 0.327 4.448 4.120 0.002 0.000 0.301 238 V C 1.461 177.515 176.094 -0.066 0.000 1.026 238 V CA 1.650 63.894 62.300 -0.094 0.000 1.137 238 V CB -0.150 31.643 31.823 -0.050 0.000 0.917 238 V HN 1.276 nan 8.190 nan 0.000 0.484 239 G N 3.459 112.227 108.800 -0.053 0.000 2.194 239 G HA2 -0.215 3.746 3.960 0.002 0.000 0.236 239 G HA3 -0.215 3.746 3.960 0.002 0.000 0.236 239 G C 0.193 175.061 174.900 -0.053 0.000 0.987 239 G CA 0.224 45.301 45.100 -0.039 0.000 0.635 239 G HN 0.766 nan 8.290 nan 0.000 0.520 240 E N 0.871 121.025 120.200 -0.076 0.000 2.343 240 E HA 0.462 4.813 4.350 0.002 0.000 0.269 240 E C 0.292 176.834 176.600 -0.096 0.000 1.047 240 E CA -0.693 55.658 56.400 -0.081 0.000 0.874 240 E CB 0.454 30.099 29.700 -0.093 0.000 1.033 240 E HN 0.246 nan 8.360 nan 0.000 0.409 241 K N 4.778 125.122 120.400 -0.092 0.000 2.312 241 K HA 0.121 4.442 4.320 0.002 0.000 0.287 241 K C -0.846 175.674 176.600 -0.135 0.000 1.062 241 K CA -0.546 55.675 56.287 -0.111 0.000 0.934 241 K CB 0.447 32.892 32.500 -0.091 0.000 1.027 241 K HN 0.336 nan 8.250 nan 0.000 0.478 242 L N 5.775 126.893 121.223 -0.176 0.000 2.276 242 L HA 0.331 4.672 4.340 0.002 0.000 0.286 242 L C -1.371 175.375 176.870 -0.207 0.000 1.061 242 L CA -0.202 54.513 54.840 -0.209 0.000 0.807 242 L CB 1.513 43.406 42.059 -0.278 0.000 1.177 242 L HN 0.377 nan 8.230 nan 0.000 0.429 243 V N 7.061 126.869 119.914 -0.177 0.000 2.482 243 V HA 0.438 4.559 4.120 0.002 0.000 0.295 243 V C -0.377 175.638 176.094 -0.132 0.000 1.026 243 V CA -0.509 61.698 62.300 -0.155 0.000 0.856 243 V CB 1.607 33.364 31.823 -0.110 0.000 1.001 243 V HN 0.635 nan 8.190 nan 0.000 0.424 244 L N 4.720 125.861 121.223 -0.138 0.000 2.343 244 L HA 0.591 4.932 4.340 0.002 0.000 0.278 244 L C -0.560 176.349 176.870 0.066 0.000 0.996 244 L CA -0.474 54.346 54.840 -0.034 0.000 0.831 244 L CB 1.905 43.948 42.059 -0.027 0.000 1.232 244 L HN 0.580 nan 8.230 nan 0.000 0.413 245 N N 2.271 121.027 118.700 0.094 0.000 2.455 245 N HA 0.247 4.988 4.740 0.002 0.000 0.280 245 N C -0.907 174.710 175.510 0.178 0.000 1.055 245 N CA -0.214 52.904 53.050 0.113 0.000 0.961 245 N CB 1.820 40.342 38.487 0.058 0.000 1.121 245 N HN 0.437 nan 8.380 nan 0.000 0.476 246 c N 2.590 121.294 118.600 0.173 0.000 2.293 246 c HA 0.533 5.104 4.570 0.002 0.000 0.323 246 c C -0.136 173.998 174.090 0.073 0.000 1.240 246 c CA -0.284 56.099 56.329 0.090 0.000 1.497 246 c CB -0.777 41.710 42.510 -0.040 0.000 2.171 246 c HN 0.625 nan 8.230 nan 0.000 0.465 247 T N 4.976 119.609 114.554 0.131 0.000 2.771 247 T HA 0.685 5.036 4.350 0.002 0.000 0.281 247 T C -0.133 174.712 174.700 0.242 0.000 0.982 247 T CA -0.142 62.068 62.100 0.183 0.000 0.978 247 T CB 1.271 70.215 68.868 0.128 0.000 0.930 247 T HN 0.964 nan 8.240 nan 0.000 0.447 248 A N 4.205 127.237 122.820 0.354 0.000 2.318 248 A HA 0.717 5.037 4.320 0.002 0.000 0.317 248 A C -0.128 177.621 177.584 0.275 0.000 1.159 248 A CA -0.852 51.352 52.037 0.278 0.000 0.799 248 A CB 0.821 19.951 19.000 0.216 0.000 1.194 248 A HN 0.797 nan 8.150 nan 0.000 0.479 249 R N 1.284 121.901 120.500 0.196 0.000 2.393 249 R HA 0.662 5.003 4.340 0.002 0.000 0.310 249 R C -0.298 176.080 176.300 0.131 0.000 0.968 249 R CA -0.214 56.010 56.100 0.207 0.000 0.867 249 R CB 1.930 32.364 30.300 0.224 0.000 1.124 249 R HN 0.865 nan 8.270 nan 0.000 0.450 250 T N -1.418 113.184 114.554 0.080 0.000 2.865 250 T HA 0.291 4.642 4.350 0.002 0.000 0.294 250 T C -0.109 174.462 174.700 -0.215 0.000 1.119 250 T CA -1.142 60.835 62.100 -0.206 0.000 1.007 250 T CB 1.638 70.488 68.868 -0.031 0.000 1.225 250 T HN 0.627 nan 8.240 nan 0.000 0.515 251 E N 1.226 121.167 120.200 -0.433 0.000 2.421 251 E HA 0.438 4.789 4.350 0.002 0.000 0.253 251 E C -0.250 176.339 176.600 -0.018 0.000 1.277 251 E CA -0.969 55.344 56.400 -0.146 0.000 0.968 251 E CB 0.404 29.988 29.700 -0.192 0.000 1.040 251 E HN 0.582 nan 8.360 nan 0.000 0.512 252 L N 0.707 121.948 121.223 0.031 0.000 2.476 252 L HA 0.049 4.390 4.340 0.002 0.000 0.255 252 L C 0.524 177.428 176.870 0.056 0.000 1.218 252 L CA -0.344 54.528 54.840 0.053 0.000 0.819 252 L CB -0.122 41.971 42.059 0.057 0.000 1.119 252 L HN 0.726 nan 8.230 nan 0.000 0.485 253 N N -0.878 117.868 118.700 0.077 0.000 2.714 253 N HA -0.162 4.579 4.740 0.002 0.000 0.250 253 N C -0.814 174.748 175.510 0.085 0.000 1.117 253 N CA 0.354 53.455 53.050 0.085 0.000 0.719 253 N CB -1.224 37.312 38.487 0.081 0.000 1.081 253 N HN 0.222 nan 8.380 nan 0.000 0.557 254 V N -0.092 119.883 119.914 0.103 0.000 2.547 254 V HA 0.761 4.882 4.120 0.002 0.000 0.299 254 V C 0.975 177.131 176.094 0.103 0.000 1.040 254 V CA -0.367 61.974 62.300 0.068 0.000 0.913 254 V CB 1.957 33.793 31.823 0.021 0.000 0.992 254 V HN 0.274 nan 8.190 nan 0.000 0.449 255 G N 4.543 113.319 108.800 -0.040 0.000 2.415 255 G HA2 0.677 4.638 3.960 0.002 0.000 0.327 255 G HA3 0.677 4.638 3.960 0.002 0.000 0.327 255 G C -1.077 173.576 174.900 -0.412 0.000 1.182 255 G CA -0.445 44.574 45.100 -0.134 0.000 0.924 255 G HN 0.415 nan 8.290 nan 0.000 0.470 256 I N 1.841 121.955 120.570 -0.760 0.000 2.433 256 I HA 0.322 4.492 4.170 0.002 0.000 0.292 256 I C -0.829 174.950 176.117 -0.563 0.000 1.001 256 I CA -0.685 60.098 61.300 -0.861 0.000 1.119 256 I CB 1.985 39.098 38.000 -1.478 0.000 1.289 256 I HN 0.377 nan 8.210 nan 0.000 0.438 257 D N 6.356 126.482 120.400 -0.457 0.000 2.303 257 D HA 0.353 4.994 4.640 0.002 0.000 0.236 257 D C -1.050 175.044 176.300 -0.342 0.000 1.068 257 D CA -0.316 53.524 54.000 -0.266 0.000 0.830 257 D CB 1.348 42.060 40.800 -0.145 0.000 1.109 257 D HN 0.113 nan 8.370 nan 0.000 0.496 258 F N 2.192 122.125 119.950 -0.029 0.000 2.394 258 F HA 0.331 4.859 4.527 0.001 0.000 0.340 258 F C 1.002 176.818 175.800 0.026 0.000 1.105 258 F CA -0.516 57.473 58.000 -0.018 0.000 1.124 258 F CB 1.084 40.129 39.000 0.076 0.000 1.145 258 F HN 0.074 nan 8.300 nan 0.000 0.505 259 N N 2.664 121.441 118.700 0.129 0.000 2.310 259 N HA 0.212 4.953 4.740 0.002 0.000 0.292 259 N C -1.683 173.854 175.510 0.045 0.000 1.049 259 N CA -0.568 52.556 53.050 0.123 0.000 0.849 259 N CB 1.917 40.428 38.487 0.040 0.000 1.532 259 N HN 0.513 nan 8.380 nan 0.000 0.479 260 W N 0.825 122.164 121.300 0.065 0.000 2.578 260 W HA 0.441 5.102 4.660 0.001 0.000 0.346 260 W C 0.337 176.752 176.519 -0.174 0.000 1.075 260 W CA -0.411 56.962 57.345 0.047 0.000 1.233 260 W CB 1.246 30.834 29.460 0.213 0.000 1.358 260 W HN 0.211 nan 8.180 nan 0.000 0.574 261 E N 1.330 121.565 120.200 0.058 0.000 2.266 261 E HA 0.535 4.886 4.350 0.002 0.000 0.268 261 E C -1.493 174.977 176.600 -0.217 0.000 0.879 261 E CA -1.055 55.195 56.400 -0.251 0.000 0.762 261 E CB 2.482 32.106 29.700 -0.125 0.000 1.199 261 E HN 0.445 nan 8.360 nan 0.000 0.422 262 Y N -1.424 118.807 120.300 -0.115 0.000 2.677 262 Y HA 0.521 5.072 4.550 0.001 0.000 0.334 262 Y C -2.886 172.837 175.900 -0.295 0.000 1.196 262 Y CA -2.680 55.163 58.100 -0.428 0.000 1.059 262 Y CB -0.322 37.777 38.460 -0.602 0.000 1.315 262 Y HN 0.293 nan 8.280 nan 0.000 0.455 263 P HA 0.080 nan 4.420 nan 0.000 0.269 263 P C 0.125 177.491 177.300 0.109 0.000 1.211 263 P CA -0.069 63.025 63.100 -0.010 0.000 0.781 263 P CB 0.894 32.568 31.700 -0.043 0.000 0.877 270 K N 1.984 122.277 120.400 -0.178 0.000 2.262 270 K HA 0.341 4.662 4.320 0.002 0.000 0.282 270 K C -0.021 176.446 176.600 -0.220 0.000 1.066 270 K CA -0.452 55.638 56.287 -0.329 0.000 0.901 270 K CB 2.143 34.325 32.500 -0.530 0.000 1.089 270 K HN 0.146 nan 8.250 nan 0.000 0.476 271 K N 4.957 125.224 120.400 -0.222 0.000 2.182 271 K HA 0.353 4.674 4.320 0.002 0.000 0.262 271 K C -1.039 175.441 176.600 -0.199 0.000 0.957 271 K CA -0.547 55.644 56.287 -0.159 0.000 0.842 271 K CB 0.784 33.211 32.500 -0.120 0.000 1.099 271 K HN 0.497 nan 8.250 nan 0.000 0.438 272 L N 3.425 124.563 121.223 -0.142 0.000 2.331 272 L HA 0.558 4.899 4.340 0.002 0.000 0.275 272 L C -0.898 175.933 176.870 -0.064 0.000 1.022 272 L CA -1.171 53.585 54.840 -0.140 0.000 0.812 272 L CB 2.110 44.120 42.059 -0.081 0.000 1.257 272 L HN 0.331 nan 8.230 nan 0.000 0.435 273 V N 1.881 121.762 119.914 -0.055 0.000 2.559 273 V HA 0.313 4.434 4.120 0.002 0.000 0.289 273 V C -0.875 175.217 176.094 -0.002 0.000 1.036 273 V CA -0.843 61.446 62.300 -0.019 0.000 0.887 273 V CB 1.563 33.367 31.823 -0.033 0.000 1.022 273 V HN 0.680 nan 8.190 nan 0.000 0.442 274 N N 4.706 123.433 118.700 0.045 0.000 2.487 274 N HA 0.844 5.585 4.740 0.002 0.000 0.292 274 N C -0.217 175.360 175.510 0.111 0.000 1.108 274 N CA -0.714 52.384 53.050 0.079 0.000 0.956 274 N CB 1.715 40.316 38.487 0.190 0.000 1.176 274 N HN 0.846 nan 8.380 nan 0.000 0.484 275 R N -0.984 119.603 120.500 0.145 0.000 2.741 275 R HA 0.450 4.791 4.340 0.002 0.000 0.276 275 R C -1.838 174.554 176.300 0.155 0.000 1.028 275 R CA -0.810 55.372 56.100 0.137 0.000 0.865 275 R CB 0.544 30.885 30.300 0.069 0.000 1.268 275 R HN 0.272 nan 8.270 nan 0.000 0.475 276 D N 0.622 121.067 120.400 0.076 0.000 2.210 276 D HA 0.413 5.054 4.640 0.002 0.000 0.249 276 D C -0.643 175.619 176.300 -0.065 0.000 1.062 276 D CA -0.288 53.680 54.000 -0.053 0.000 0.891 276 D CB 1.361 42.106 40.800 -0.092 0.000 1.186 276 D HN 0.247 nan 8.370 nan 0.000 0.432 277 L N 2.471 123.622 121.223 -0.118 0.000 2.317 277 L HA 0.419 4.760 4.340 0.002 0.000 0.281 277 L C 0.502 177.318 176.870 -0.089 0.000 1.024 277 L CA -0.954 53.844 54.840 -0.070 0.000 0.810 277 L CB 1.331 43.369 42.059 -0.035 0.000 1.240 277 L HN 0.208 nan 8.230 nan 0.000 0.427 278 K N 1.012 121.381 120.400 -0.052 0.000 2.180 278 K HA 0.392 4.713 4.320 0.002 0.000 0.251 278 K C 0.096 176.676 176.600 -0.034 0.000 1.014 278 K CA -0.208 56.053 56.287 -0.043 0.000 0.913 278 K CB 0.959 33.445 32.500 -0.024 0.000 1.008 278 K HN 0.731 nan 8.250 nan 0.000 0.490 284 E N 1.461 121.688 120.200 0.045 0.000 2.335 284 E HA 0.166 4.517 4.350 0.002 0.000 0.191 284 E C 0.230 176.898 176.600 0.113 0.000 1.150 284 E CA 0.444 56.886 56.400 0.069 0.000 1.001 284 E CB -0.023 29.719 29.700 0.069 0.000 1.127 284 E HN 0.626 nan 8.360 nan 0.000 0.462 285 M N 0.165 119.829 119.600 0.106 0.000 2.762 285 M HA 0.371 4.852 4.480 0.002 0.000 0.306 285 M C 0.205 176.546 176.300 0.068 0.000 1.223 285 M CA -0.647 54.739 55.300 0.143 0.000 0.896 285 M CB 1.998 34.703 32.600 0.175 0.000 1.684 285 M HN -0.333 nan 8.290 nan 0.000 0.491 286 K N 1.268 121.705 120.400 0.062 0.000 2.267 286 K HA 0.604 4.925 4.320 0.002 0.000 0.246 286 K C -1.269 175.300 176.600 -0.051 0.000 0.954 286 K CA -0.879 55.380 56.287 -0.047 0.000 0.824 286 K CB 2.667 35.140 32.500 -0.046 0.000 1.167 286 K HN 0.444 nan 8.250 nan 0.000 0.431 287 K N 2.014 122.281 120.400 -0.221 0.000 2.463 287 K HA 0.405 4.726 4.320 0.002 0.000 0.255 287 K C -1.652 174.797 176.600 -0.251 0.000 0.942 287 K CA -0.370 55.859 56.287 -0.096 0.000 0.814 287 K CB 0.727 33.212 32.500 -0.025 0.000 1.122 287 K HN 0.311 nan 8.250 nan 0.000 0.425 288 F N 3.897 123.940 119.950 0.156 0.000 2.508 288 F HA 0.524 5.052 4.527 0.002 0.000 0.325 288 F C -0.668 175.294 175.800 0.270 0.000 1.090 288 F CA -1.062 57.088 58.000 0.250 0.000 0.945 288 F CB 1.541 40.750 39.000 0.349 0.000 1.156 288 F HN 0.253 nan 8.300 nan 0.000 0.463 289 L N 2.272 123.685 121.223 0.318 0.000 2.362 289 L HA 0.688 5.029 4.340 0.002 0.000 0.275 289 L C -0.718 176.044 176.870 -0.180 0.000 0.998 289 L CA -0.169 54.713 54.840 0.069 0.000 0.820 289 L CB 1.909 43.998 42.059 0.050 0.000 1.270 289 L HN 0.508 nan 8.230 nan 0.000 0.415 290 S N 2.510 117.937 115.700 -0.454 0.000 2.605 290 S HA 0.728 5.199 4.470 0.002 0.000 0.308 290 S C -0.891 173.690 174.600 -0.032 0.000 1.113 290 S CA -0.336 57.614 58.200 -0.417 0.000 1.049 290 S CB 0.930 63.545 63.200 -0.974 0.000 1.001 290 S HN 0.722 nan 8.310 nan 0.000 0.480 291 T N 5.459 119.987 114.554 -0.042 0.000 2.772 291 T HA 0.407 4.758 4.350 0.002 0.000 0.288 291 T C -0.612 173.960 174.700 -0.214 0.000 0.994 291 T CA -0.368 61.693 62.100 -0.065 0.000 0.951 291 T CB 0.788 69.617 68.868 -0.065 0.000 0.933 291 T HN 0.550 nan 8.240 nan 0.000 0.447 292 L N 4.177 125.165 121.223 -0.391 0.000 2.326 292 L HA 0.658 4.998 4.340 0.002 0.000 0.278 292 L C -0.257 176.382 176.870 -0.385 0.000 1.092 292 L CA 0.470 54.940 54.840 -0.618 0.000 0.810 292 L CB 1.028 42.413 42.059 -1.122 0.000 1.153 292 L HN 0.568 nan 8.230 nan 0.000 0.439 293 T N 6.487 120.835 114.554 -0.343 0.000 2.928 293 T HA 0.559 4.910 4.350 0.002 0.000 0.296 293 T C -0.507 174.015 174.700 -0.297 0.000 1.000 293 T CA -0.175 61.764 62.100 -0.269 0.000 0.989 293 T CB 0.862 69.614 68.868 -0.194 0.000 1.005 293 T HN 0.434 nan 8.240 nan 0.000 0.442 294 I N 2.579 122.965 120.570 -0.307 0.000 2.382 294 I HA 0.276 4.447 4.170 0.002 0.000 0.285 294 I C -0.399 175.554 176.117 -0.274 0.000 1.007 294 I CA -0.723 60.349 61.300 -0.380 0.000 1.142 294 I CB 1.553 39.284 38.000 -0.448 0.000 1.289 294 I HN 0.534 nan 8.210 nan 0.000 0.453 295 D N 6.385 126.654 120.400 -0.218 0.000 2.435 295 D HA 0.408 5.049 4.640 0.002 0.000 0.230 295 D C 0.490 176.750 176.300 -0.068 0.000 1.215 295 D CA 0.577 54.507 54.000 -0.117 0.000 0.947 295 D CB 0.295 41.051 40.800 -0.072 0.000 1.048 295 D HN 0.808 nan 8.370 nan 0.000 0.512 296 G N 2.561 111.314 108.800 -0.078 0.000 3.129 296 G HA2 -0.071 3.889 3.960 0.002 0.000 0.385 296 G HA3 -0.071 3.889 3.960 0.002 0.000 0.385 296 G C 0.180 175.071 174.900 -0.014 0.000 1.046 296 G CA -0.284 44.794 45.100 -0.036 0.000 0.933 296 G HN 0.816 nan 8.290 nan 0.000 0.424 297 V N 0.467 120.349 119.914 -0.054 0.000 3.214 297 V HA 0.981 5.101 4.120 0.002 0.000 0.306 297 V C 0.797 176.905 176.094 0.023 0.000 1.078 297 V CA 0.489 62.773 62.300 -0.027 0.000 1.077 297 V CB 1.688 33.459 31.823 -0.087 0.000 1.121 297 V HN 1.945 nan 8.190 nan 0.000 0.468 298 T N -0.851 113.735 114.554 0.055 0.000 2.887 298 T HA 0.508 4.859 4.350 0.002 0.000 0.292 298 T C 0.756 175.466 174.700 0.017 0.000 1.087 298 T CA -0.754 61.366 62.100 0.032 0.000 1.009 298 T CB 1.823 70.718 68.868 0.045 0.000 1.203 298 T HN 0.651 nan 8.240 nan 0.000 0.518 299 R N 0.640 121.146 120.500 0.010 0.000 2.133 299 R HA -0.146 4.195 4.340 0.002 0.000 0.247 299 R C 2.666 178.983 176.300 0.028 0.000 1.151 299 R CA 2.022 58.131 56.100 0.016 0.000 0.971 299 R CB -0.750 29.564 30.300 0.024 0.000 0.866 299 R HN 0.863 nan 8.270 nan 0.000 0.447 300 S N 0.725 116.446 115.700 0.034 0.000 2.469 300 S HA -0.118 4.353 4.470 0.002 0.000 0.238 300 S C 1.136 175.767 174.600 0.050 0.000 0.998 300 S CA 1.273 59.498 58.200 0.041 0.000 0.957 300 S CB -0.032 63.191 63.200 0.038 0.000 0.764 300 S HN 0.211 nan 8.310 nan 0.000 0.514 301 D N 1.188 121.624 120.400 0.060 0.000 2.363 301 D HA 0.014 4.655 4.640 0.002 0.000 0.220 301 D C 0.819 177.179 176.300 0.100 0.000 0.994 301 D CA 0.315 54.372 54.000 0.094 0.000 0.890 301 D CB -0.282 40.568 40.800 0.085 0.000 0.906 301 D HN 0.682 nan 8.370 nan 0.000 0.530 302 Q N 0.436 120.247 119.800 0.018 0.000 2.311 302 Q HA 0.352 4.693 4.340 0.002 0.000 0.272 302 Q C 0.239 176.160 176.000 -0.132 0.000 1.012 302 Q CA 0.191 55.948 55.803 -0.076 0.000 0.891 302 Q CB 0.506 29.227 28.738 -0.029 0.000 1.201 302 Q HN 0.210 nan 8.270 nan 0.000 0.391 303 G N 2.209 110.747 108.800 -0.436 0.000 2.352 303 G HA2 0.110 4.071 3.960 0.002 0.000 0.283 303 G HA3 0.110 4.071 3.960 0.002 0.000 0.283 303 G C -2.195 172.553 174.900 -0.253 0.000 1.308 303 G CA -0.840 44.062 45.100 -0.330 0.000 0.892 303 G HN 0.640 nan 8.290 nan 0.000 0.504 304 L N 0.442 121.734 121.223 0.115 0.000 2.290 304 L HA 0.765 5.106 4.340 0.002 0.000 0.284 304 L C -1.142 175.807 176.870 0.132 0.000 1.078 304 L CA -0.877 54.116 54.840 0.255 0.000 0.815 304 L CB 0.398 42.623 42.059 0.276 0.000 1.162 304 L HN 0.462 nan 8.230 nan 0.000 0.435 305 Y N 3.093 123.493 120.300 0.167 0.000 2.331 305 Y HA 0.524 5.075 4.550 0.002 0.000 0.338 305 Y C 0.211 176.253 175.900 0.236 0.000 0.976 305 Y CA -0.583 57.674 58.100 0.262 0.000 1.137 305 Y CB 1.764 40.400 38.460 0.294 0.000 1.172 305 Y HN 0.524 nan 8.280 nan 0.000 0.478 306 T N 2.973 117.703 114.554 0.293 0.000 2.792 306 T HA 0.287 4.638 4.350 0.002 0.000 0.280 306 T C -0.999 173.630 174.700 -0.117 0.000 0.990 306 T CA -0.538 61.616 62.100 0.091 0.000 0.960 306 T CB 0.715 69.602 68.868 0.031 0.000 0.939 306 T HN 0.734 nan 8.240 nan 0.000 0.439 307 c N 4.166 122.519 118.600 -0.410 0.000 2.281 307 c HA 0.862 5.433 4.570 0.002 0.000 0.325 307 c C 0.328 174.193 174.090 -0.375 0.000 1.282 307 c CA -0.365 55.451 56.329 -0.855 0.000 1.640 307 c CB -1.572 40.200 42.510 -1.231 0.000 2.288 307 c HN 1.020 nan 8.230 nan 0.000 0.507 308 A N 4.733 127.380 122.820 -0.288 0.000 2.350 308 A HA 0.890 5.211 4.320 0.002 0.000 0.324 308 A C -0.344 177.149 177.584 -0.152 0.000 1.118 308 A CA -0.242 51.700 52.037 -0.158 0.000 0.783 308 A CB 1.142 20.069 19.000 -0.121 0.000 1.236 308 A HN 1.775 nan 8.150 nan 0.000 0.457 309 A N 1.619 124.317 122.820 -0.203 0.000 2.304 309 A HA 0.721 5.042 4.320 0.002 0.000 0.314 309 A C -0.170 177.219 177.584 -0.325 0.000 1.187 309 A CA -0.362 51.429 52.037 -0.410 0.000 0.810 309 A CB 0.820 19.556 19.000 -0.441 0.000 1.183 309 A HN 0.830 nan 8.150 nan 0.000 0.487 310 S N 0.811 116.296 115.700 -0.358 0.000 2.473 310 S HA 0.460 4.931 4.470 0.002 0.000 0.307 310 S C 1.031 175.468 174.600 -0.272 0.000 1.094 310 S CA 0.016 58.068 58.200 -0.247 0.000 1.070 310 S CB 1.662 64.756 63.200 -0.177 0.000 1.019 310 S HN 1.086 nan 8.310 nan 0.000 0.480 311 S N 1.412 116.994 115.700 -0.196 0.000 2.523 311 S HA 0.451 4.922 4.470 0.002 0.000 0.217 311 S C 1.336 175.870 174.600 -0.110 0.000 0.996 311 S CA 0.464 58.561 58.200 -0.172 0.000 0.921 311 S CB 0.312 63.440 63.200 -0.120 0.000 0.829 311 S HN 1.301 nan 8.310 nan 0.000 0.495 312 G N 1.397 110.136 108.800 -0.102 0.000 2.436 312 G HA2 -0.168 3.793 3.960 0.002 0.000 0.204 312 G HA3 -0.168 3.793 3.960 0.002 0.000 0.204 312 G C 0.494 175.339 174.900 -0.092 0.000 1.026 312 G CA 0.112 45.153 45.100 -0.099 0.000 0.658 312 G HN 0.458 nan 8.290 nan 0.000 0.499 313 L N 0.120 121.308 121.223 -0.059 0.000 2.966 313 L HA 0.686 5.027 4.340 0.002 0.000 0.262 313 L C 0.388 177.262 176.870 0.006 0.000 1.165 313 L CA 0.159 54.955 54.840 -0.073 0.000 0.978 313 L CB 0.896 42.831 42.059 -0.207 0.000 1.337 313 L HN 0.378 nan 8.230 nan 0.000 0.563 314 M N -0.023 119.588 119.600 0.019 0.000 2.414 314 M HA 0.423 4.904 4.480 0.002 0.000 0.287 314 M C -1.734 174.536 176.300 -0.050 0.000 1.181 314 M CA -0.019 55.292 55.300 0.019 0.000 0.933 314 M CB 2.679 35.332 32.600 0.090 0.000 1.732 314 M HN -0.215 nan 8.290 nan 0.000 0.486 315 T N 3.970 118.492 114.554 -0.054 0.000 2.937 315 T HA 0.525 4.876 4.350 0.002 0.000 0.297 315 T C -1.291 173.369 174.700 -0.067 0.000 0.991 315 T CA -0.724 61.327 62.100 -0.082 0.000 0.990 315 T CB 1.758 70.579 68.868 -0.078 0.000 0.991 315 T HN 0.586 nan 8.240 nan 0.000 0.440 316 K N 2.547 122.899 120.400 -0.081 0.000 2.318 316 K HA 0.688 5.009 4.320 0.002 0.000 0.249 316 K C -0.437 176.125 176.600 -0.064 0.000 0.942 316 K CA -1.129 55.124 56.287 -0.056 0.000 0.808 316 K CB 2.058 34.534 32.500 -0.040 0.000 1.189 316 K HN 0.563 nan 8.250 nan 0.000 0.428 317 K N 0.829 121.201 120.400 -0.047 0.000 2.466 317 K HA 0.489 4.810 4.320 0.002 0.000 0.260 317 K C -0.949 175.631 176.600 -0.033 0.000 1.011 317 K CA -1.081 55.171 56.287 -0.058 0.000 0.871 317 K CB 1.714 34.172 32.500 -0.069 0.000 1.404 317 K HN 0.312 nan 8.250 nan 0.000 0.450 318 N N -0.425 118.249 118.700 -0.043 0.000 2.732 318 N HA 0.446 5.187 4.740 0.002 0.000 0.259 318 N C -1.760 173.756 175.510 0.009 0.000 1.402 318 N CA -0.265 52.782 53.050 -0.005 0.000 0.829 318 N CB 2.531 41.026 38.487 0.012 0.000 1.495 318 N HN 0.858 nan 8.380 nan 0.000 0.511 319 S N -1.096 114.642 115.700 0.062 0.000 2.656 319 S HA 0.770 5.241 4.470 0.002 0.000 0.273 319 S C -1.105 173.593 174.600 0.164 0.000 1.168 319 S CA -0.572 57.702 58.200 0.122 0.000 0.817 319 S CB 2.151 65.425 63.200 0.124 0.000 1.146 319 S HN 0.545 nan 8.310 nan 0.000 0.475 320 T N 0.341 115.033 114.554 0.231 0.000 2.957 320 T HA 0.513 4.864 4.350 0.002 0.000 0.336 320 T C -2.193 172.699 174.700 0.319 0.000 1.462 320 T CA -0.503 61.744 62.100 0.245 0.000 1.073 320 T CB 0.916 69.900 68.868 0.194 0.000 1.319 320 T HN 0.647 nan 8.240 nan 0.000 0.485 321 F N 4.638 124.684 119.950 0.159 0.000 2.411 321 F HA 0.680 5.208 4.527 0.001 0.000 0.350 321 F C -0.303 175.580 175.800 0.138 0.000 1.114 321 F CA -0.348 57.754 58.000 0.169 0.000 1.135 321 F CB 0.941 40.017 39.000 0.127 0.000 1.120 321 F HN 0.337 nan 8.300 nan 0.000 0.495 322 V N 7.429 127.147 119.914 -0.326 0.000 2.394 322 V HA 0.462 4.583 4.120 0.002 0.000 0.282 322 V C -0.112 175.764 176.094 -0.363 0.000 1.031 322 V CA -0.699 61.442 62.300 -0.264 0.000 0.881 322 V CB 1.453 33.091 31.823 -0.308 0.000 0.982 322 V HN 0.650 nan 8.190 nan 0.000 0.451 323 R N 3.293 123.734 120.500 -0.100 0.000 2.474 323 R HA 0.794 5.135 4.340 0.002 0.000 0.295 323 R C -1.346 174.951 176.300 -0.005 0.000 0.980 323 R CA -0.612 55.494 56.100 0.010 0.000 0.934 323 R CB 2.124 32.537 30.300 0.188 0.000 1.101 323 R HN 0.516 nan 8.270 nan 0.000 0.469 324 V N 3.466 123.381 119.914 0.001 0.000 2.656 324 V HA 0.384 4.505 4.120 0.002 0.000 0.307 324 V C -0.164 175.929 176.094 -0.002 0.000 1.051 324 V CA -0.905 61.352 62.300 -0.072 0.000 0.893 324 V CB 1.598 33.375 31.823 -0.077 0.000 0.999 324 V HN 0.878 nan 8.190 nan 0.000 0.426 325 H N 2.157 121.236 119.070 0.016 0.000 2.855 325 H HA 0.860 5.417 4.556 0.002 0.000 0.363 325 H C -1.104 174.233 175.328 0.015 0.000 1.185 325 H CA -0.727 55.334 56.048 0.022 0.000 1.174 325 H CB 3.435 33.212 29.762 0.024 0.000 1.857 325 H HN 0.675 nan 8.280 nan 0.000 0.565 326 E N 0.000 120.319 120.200 0.199 0.000 2.725 326 E HA 0.000 4.351 4.350 0.002 0.000 0.291 326 E CA 0.000 56.474 56.400 0.123 0.000 0.976 326 E CB 0.000 29.731 29.700 0.052 0.000 0.812 326 E HN 0.000 nan 8.360 nan 0.000 0.440