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_O DATA FIRST_RESID 123 DATA SEQUENCE SPFIAXXXXQ HGVVYITENK NKTVVIPcLG SISNLNVSLC ARYPEKRFVP DATA SEQUENCE DGNRISWDSK KGFTIPSYMI SYAGMVFcEA KINDESYQSI MYIVVVVGYR DATA SEQUENCE IYDVVLSPSH GIELSVGEKL VLNcTARTEL NVGIDFNWEY PXXXXXHKKL DATA SEQUENCE VNRDLKTQXG SEMKKFLSTL TIDGVTRSDQ GLYTcAASSG LMTKKNSTFV DATA SEQUENCE RVH 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 123 S HA 0.000 nan 4.470 nan 0.000 0.327 123 S C 0.000 174.503 174.600 -0.162 0.000 1.055 123 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 123 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 124 P HA 0.334 nan 4.420 nan 0.000 0.245 124 P C -0.326 176.785 177.300 -0.315 0.000 1.203 124 P CA 0.317 63.179 63.100 -0.397 0.000 0.792 124 P CB 0.125 31.438 31.700 -0.646 0.000 0.997 125 F N 0.166 120.140 119.950 0.041 0.000 2.420 125 F HA 0.316 4.845 4.527 0.004 0.000 0.342 125 F C 0.897 176.752 175.800 0.091 0.000 1.113 125 F CA -1.442 56.625 58.000 0.112 0.000 1.059 125 F CB 0.567 39.655 39.000 0.146 0.000 1.128 125 F HN -0.297 nan 8.300 nan 0.000 0.475 126 I N 3.953 124.704 120.570 0.301 0.000 2.505 126 I HA 0.325 4.498 4.170 0.004 0.000 0.287 126 I C 0.341 176.560 176.117 0.171 0.000 1.104 126 I CA 0.370 61.780 61.300 0.184 0.000 1.387 126 I CB -0.146 37.941 38.000 0.146 0.000 1.404 126 I HN 0.730 nan 8.210 nan 0.000 0.528 133 H N 0.113 119.107 119.070 -0.127 0.000 2.797 133 H HA 0.967 5.525 4.556 0.004 0.000 0.372 133 H C -0.252 174.952 175.328 -0.206 0.000 1.168 133 H CA -0.550 55.387 56.048 -0.185 0.000 1.163 133 H CB 1.984 31.674 29.762 -0.120 0.000 1.778 133 H HN 0.712 nan 8.280 nan 0.000 0.551 134 G N -0.150 108.479 108.800 -0.285 0.000 3.013 134 G HA2 0.576 4.539 3.960 0.004 0.000 0.278 134 G HA3 0.576 4.539 3.960 0.004 0.000 0.278 134 G C -1.424 173.526 174.900 0.083 0.000 1.353 134 G CA -0.886 44.091 45.100 -0.204 0.000 1.043 134 G HN 0.644 nan 8.290 nan 0.000 0.523 135 V N -0.746 119.251 119.914 0.139 0.000 2.841 135 V HA 0.628 4.750 4.120 0.004 0.000 0.310 135 V C -0.749 175.288 176.094 -0.094 0.000 1.090 135 V CA -0.756 61.522 62.300 -0.036 0.000 0.930 135 V CB 1.783 33.484 31.823 -0.202 0.000 1.014 135 V HN 0.536 nan 8.190 nan 0.000 0.425 136 V N 4.049 123.826 119.914 -0.227 0.000 2.443 136 V HA 0.472 4.594 4.120 0.004 0.000 0.293 136 V C -1.264 174.655 176.094 -0.292 0.000 1.021 136 V CA -0.606 61.575 62.300 -0.198 0.000 0.848 136 V CB 1.542 33.297 31.823 -0.113 0.000 0.998 136 V HN 0.768 nan 8.190 nan 0.000 0.424 137 Y N 5.831 126.144 120.300 0.022 0.000 2.313 137 Y HA 0.721 5.273 4.550 0.004 0.000 0.332 137 Y C 0.499 176.407 175.900 0.013 0.000 1.071 137 Y CA -0.609 57.504 58.100 0.021 0.000 1.169 137 Y CB 1.263 39.735 38.460 0.020 0.000 1.192 137 Y HN 0.616 nan 8.280 nan 0.000 0.487 138 I N -1.269 119.398 120.570 0.161 0.000 2.969 138 I HA 0.594 4.766 4.170 0.004 0.000 0.307 138 I C 0.239 176.431 176.117 0.126 0.000 1.149 138 I CA -0.894 60.471 61.300 0.108 0.000 1.008 138 I CB 2.737 40.770 38.000 0.055 0.000 1.232 138 I HN 0.544 nan 8.210 nan 0.000 0.435 139 T N -2.145 112.483 114.554 0.123 0.000 3.040 139 T HA 0.272 4.624 4.350 0.004 0.000 0.266 139 T C 0.689 175.468 174.700 0.131 0.000 1.005 139 T CA 0.668 62.860 62.100 0.154 0.000 0.906 139 T CB -0.032 68.965 68.868 0.214 0.000 1.082 139 T HN 0.940 nan 8.240 nan 0.000 0.531 140 E N 0.968 121.235 120.200 0.111 0.000 4.028 140 E HA -0.200 4.152 4.350 0.004 0.000 0.343 140 E C -0.073 176.588 176.600 0.101 0.000 0.700 140 E CA 0.712 57.173 56.400 0.102 0.000 1.288 140 E CB -2.057 27.691 29.700 0.080 0.000 1.677 140 E HN 0.658 nan 8.360 nan 0.000 0.424 141 N N 1.340 120.109 118.700 0.115 0.000 2.414 141 N HA -0.068 4.674 4.740 0.004 0.000 0.268 141 N C 0.959 176.532 175.510 0.104 0.000 1.286 141 N CA 1.202 54.316 53.050 0.107 0.000 0.896 141 N CB 0.533 39.092 38.487 0.120 0.000 1.093 141 N HN 0.292 nan 8.380 nan 0.000 0.480 142 K N 3.164 123.603 120.400 0.064 0.000 2.015 142 K HA -0.162 4.160 4.320 0.004 0.000 0.216 142 K C 0.142 176.767 176.600 0.042 0.000 1.052 142 K CA 1.362 57.659 56.287 0.017 0.000 0.937 142 K CB -0.100 32.366 32.500 -0.057 0.000 0.719 142 K HN 0.655 nan 8.250 nan 0.000 0.446 143 N N 0.921 119.646 118.700 0.042 0.000 2.706 143 N HA 0.155 4.897 4.740 0.004 0.000 0.240 143 N C -1.248 174.321 175.510 0.099 0.000 1.039 143 N CA -0.257 52.848 53.050 0.093 0.000 0.888 143 N CB 1.211 39.714 38.487 0.027 0.000 1.128 143 N HN 0.043 nan 8.380 nan 0.000 0.512 144 K N 1.006 121.481 120.400 0.125 0.000 2.568 144 K HA 0.270 4.593 4.320 0.004 0.000 0.273 144 K C -1.051 175.588 176.600 0.066 0.000 0.951 144 K CA -0.603 55.731 56.287 0.079 0.000 0.854 144 K CB 1.670 34.213 32.500 0.071 0.000 1.424 144 K HN 0.333 nan 8.250 nan 0.000 0.427 145 T N -0.916 113.657 114.554 0.032 0.000 2.943 145 T HA 0.705 5.058 4.350 0.004 0.000 0.284 145 T C -0.015 174.685 174.700 -0.000 0.000 1.015 145 T CA -0.575 61.529 62.100 0.005 0.000 1.042 145 T CB 1.307 70.169 68.868 -0.010 0.000 1.055 145 T HN 0.441 nan 8.240 nan 0.000 0.500 146 V N -1.153 118.752 119.914 -0.014 0.000 3.040 146 V HA 0.885 5.007 4.120 0.004 0.000 0.312 146 V C -0.799 175.284 176.094 -0.018 0.000 1.115 146 V CA -1.120 61.172 62.300 -0.012 0.000 0.998 146 V CB 1.731 33.547 31.823 -0.013 0.000 1.042 146 V HN 0.862 nan 8.190 nan 0.000 0.433 147 V N 3.313 123.212 119.914 -0.025 0.000 2.417 147 V HA 0.528 4.650 4.120 0.004 0.000 0.291 147 V C -0.199 175.849 176.094 -0.077 0.000 1.024 147 V CA -0.350 61.930 62.300 -0.034 0.000 0.861 147 V CB 1.498 33.294 31.823 -0.044 0.000 0.985 147 V HN 0.779 nan 8.190 nan 0.000 0.436 148 I N 6.428 126.948 120.570 -0.084 0.000 2.330 148 I HA 0.320 4.493 4.170 0.004 0.000 0.286 148 I C -2.160 173.814 176.117 -0.238 0.000 1.025 148 I CA -1.875 59.258 61.300 -0.278 0.000 1.197 148 I CB 1.800 39.634 38.000 -0.278 0.000 1.358 148 I HN 0.436 nan 8.210 nan 0.000 0.467 149 P HA 0.002 nan 4.420 nan 0.000 0.238 149 P C 0.122 177.453 177.300 0.051 0.000 1.714 149 P CA -0.253 62.805 63.100 -0.071 0.000 0.908 149 P CB -0.792 30.904 31.700 -0.005 0.000 1.893 150 c N 0.030 118.686 118.600 0.093 0.000 2.262 150 c HA 0.394 4.966 4.570 0.004 0.000 0.413 150 c C 0.629 175.020 174.090 0.501 0.000 1.019 150 c CA -1.472 55.003 56.329 0.244 0.000 1.320 150 c CB -1.985 40.553 42.510 0.046 0.000 1.657 150 c HN 0.199 nan 8.230 nan 0.000 0.510 151 L N 2.752 124.191 121.223 0.361 0.000 2.452 151 L HA 0.587 4.929 4.340 0.004 0.000 0.267 151 L C 1.053 178.232 176.870 0.514 0.000 1.188 151 L CA 0.523 55.549 54.840 0.311 0.000 0.821 151 L CB 0.276 42.428 42.059 0.156 0.000 1.102 151 L HN 0.784 nan 8.230 nan 0.000 0.470 152 G N -0.607 108.454 108.800 0.435 0.000 2.524 152 G HA2 0.400 4.362 3.960 0.004 0.000 0.310 152 G HA3 0.400 4.362 3.960 0.004 0.000 0.310 152 G C 0.374 175.383 174.900 0.180 0.000 1.279 152 G CA -0.130 45.200 45.100 0.384 0.000 0.974 152 G HN 0.669 nan 8.290 nan 0.000 0.484 153 S N 0.420 116.169 115.700 0.082 0.000 2.527 153 S HA 0.193 4.665 4.470 0.004 0.000 0.222 153 S C 0.748 175.366 174.600 0.030 0.000 0.985 153 S CA 0.126 58.348 58.200 0.037 0.000 0.921 153 S CB -0.202 62.996 63.200 -0.003 0.000 0.772 153 S HN 0.419 nan 8.310 nan 0.000 0.529 154 I N 1.682 122.281 120.570 0.049 0.000 2.389 154 I HA 0.300 4.472 4.170 0.004 0.000 0.288 154 I C 0.748 176.960 176.117 0.160 0.000 0.999 154 I CA -0.560 60.772 61.300 0.053 0.000 1.129 154 I CB 1.982 39.972 38.000 -0.017 0.000 1.288 154 I HN 0.009 nan 8.210 nan 0.000 0.444 155 S N 3.770 119.541 115.700 0.119 0.000 2.359 155 S HA -0.153 4.319 4.470 0.004 0.000 0.224 155 S C 1.310 176.051 174.600 0.235 0.000 1.035 155 S CA 1.684 59.970 58.200 0.143 0.000 1.018 155 S CB -0.262 62.978 63.200 0.066 0.000 0.876 155 S HN 0.851 nan 8.310 nan 0.000 0.448 156 N N 1.583 120.375 118.700 0.154 0.000 2.455 156 N HA 0.129 4.872 4.740 0.004 0.000 0.258 156 N C -0.431 175.136 175.510 0.096 0.000 1.158 156 N CA -0.057 53.074 53.050 0.135 0.000 0.893 156 N CB -0.693 37.836 38.487 0.071 0.000 1.173 156 N HN 0.323 nan 8.380 nan 0.000 0.503 157 L N 0.471 121.754 121.223 0.100 0.000 2.455 157 L HA 0.086 4.428 4.340 0.004 0.000 0.272 157 L C 0.439 177.212 176.870 -0.161 0.000 1.174 157 L CA -0.233 54.530 54.840 -0.129 0.000 0.869 157 L CB 0.308 42.128 42.059 -0.398 0.000 1.130 157 L HN 0.134 nan 8.230 nan 0.000 0.474 158 N N 2.975 121.603 118.700 -0.119 0.000 2.605 158 N HA 0.145 4.887 4.740 0.004 0.000 0.258 158 N C -0.840 174.591 175.510 -0.133 0.000 1.156 158 N CA -0.015 52.988 53.050 -0.078 0.000 1.008 158 N CB 0.329 38.800 38.487 -0.026 0.000 1.354 158 N HN 0.183 nan 8.380 nan 0.000 0.509 159 V N 1.371 121.153 119.914 -0.219 0.000 2.532 159 V HA 0.560 4.682 4.120 0.004 0.000 0.295 159 V C 0.268 176.401 176.094 0.065 0.000 1.041 159 V CA -0.651 61.502 62.300 -0.244 0.000 0.926 159 V CB 1.601 32.887 31.823 -0.895 0.000 0.992 159 V HN 0.624 nan 8.190 nan 0.000 0.457 160 S N 4.207 119.939 115.700 0.054 0.000 2.599 160 S HA 0.813 5.285 4.470 0.004 0.000 0.287 160 S C -1.173 173.262 174.600 -0.276 0.000 1.105 160 S CA -0.803 57.429 58.200 0.053 0.000 0.899 160 S CB 1.997 65.208 63.200 0.017 0.000 1.100 160 S HN 0.554 nan 8.310 nan 0.000 0.482 161 L N 1.609 122.490 121.223 -0.571 0.000 2.296 161 L HA 0.675 5.017 4.340 0.004 0.000 0.286 161 L C -0.683 175.924 176.870 -0.438 0.000 1.023 161 L CA -0.367 54.013 54.840 -0.766 0.000 0.812 161 L CB 1.071 42.344 42.059 -1.310 0.000 1.223 161 L HN 1.060 nan 8.230 nan 0.000 0.421 162 C N 5.239 124.165 119.300 -0.623 0.000 2.329 162 C HA 0.924 5.386 4.460 0.004 0.000 0.329 162 C C 0.150 174.757 174.990 -0.637 0.000 1.275 162 C CA -0.269 58.326 59.018 -0.705 0.000 1.726 162 C CB -0.139 26.936 27.740 -1.108 0.000 2.291 162 C HN 1.000 nan 8.230 nan 0.000 0.514 163 A N 6.293 128.912 122.820 -0.336 0.000 2.365 163 A HA 0.980 5.303 4.320 0.004 0.000 0.318 163 A C -0.766 176.679 177.584 -0.231 0.000 1.091 163 A CA -0.647 51.250 52.037 -0.232 0.000 0.763 163 A CB 0.985 19.969 19.000 -0.026 0.000 1.248 163 A HN 0.942 nan 8.150 nan 0.000 0.442 164 R N 0.215 120.522 120.500 -0.322 0.000 2.739 164 R HA 0.591 4.933 4.340 0.004 0.000 0.271 164 R C -1.902 174.269 176.300 -0.214 0.000 1.010 164 R CA -0.646 55.180 56.100 -0.457 0.000 0.897 164 R CB 1.455 31.007 30.300 -1.247 0.000 1.236 164 R HN 0.654 nan 8.270 nan 0.000 0.466 165 Y N 0.798 121.131 120.300 0.054 0.000 2.509 165 Y HA 0.466 5.018 4.550 0.004 0.000 0.341 165 Y C -1.755 174.317 175.900 0.286 0.000 1.038 165 Y CA -2.094 56.093 58.100 0.146 0.000 1.089 165 Y CB 1.140 39.652 38.460 0.088 0.000 1.241 165 Y HN 0.443 nan 8.280 nan 0.000 0.468 166 P HA 0.092 nan 4.420 nan 0.000 0.274 166 P C -1.019 176.389 177.300 0.180 0.000 1.256 166 P CA -0.464 62.818 63.100 0.304 0.000 0.795 166 P CB 0.827 32.619 31.700 0.154 0.000 1.038 167 E N 0.907 121.153 120.200 0.076 0.000 2.324 167 E HA 0.137 4.489 4.350 0.004 0.000 0.271 167 E C -0.175 176.382 176.600 -0.072 0.000 1.028 167 E CA 0.293 56.656 56.400 -0.061 0.000 0.890 167 E CB 0.486 30.152 29.700 -0.057 0.000 1.004 167 E HN 0.282 nan 8.360 nan 0.000 0.431 168 K N 2.701 123.029 120.400 -0.120 0.000 2.435 168 K HA 0.494 4.816 4.320 0.004 0.000 0.251 168 K C -0.571 175.754 176.600 -0.458 0.000 0.954 168 K CA -0.805 55.311 56.287 -0.285 0.000 0.820 168 K CB 2.547 34.895 32.500 -0.252 0.000 1.292 168 K HN 0.218 nan 8.250 nan 0.000 0.436 169 R N 1.839 121.959 120.500 -0.633 0.000 2.621 169 R HA 0.489 4.832 4.340 0.004 0.000 0.292 169 R C -1.519 174.357 176.300 -0.707 0.000 0.969 169 R CA -0.573 55.206 56.100 -0.534 0.000 0.887 169 R CB 0.941 31.066 30.300 -0.291 0.000 1.180 169 R HN 0.406 nan 8.270 nan 0.000 0.450 170 F N 2.355 122.238 119.950 -0.112 0.000 2.520 170 F HA 0.508 5.037 4.527 0.004 0.000 0.322 170 F C -0.344 175.518 175.800 0.103 0.000 1.103 170 F CA -0.867 57.128 58.000 -0.009 0.000 0.926 170 F CB 2.101 41.103 39.000 0.004 0.000 1.154 170 F HN 0.022 nan 8.300 nan 0.000 0.453 171 V N 3.038 123.150 119.914 0.331 0.000 2.680 171 V HA 0.475 4.597 4.120 0.004 0.000 0.309 171 V C -2.281 173.973 176.094 0.267 0.000 1.052 171 V CA -2.409 60.063 62.300 0.287 0.000 0.908 171 V CB 2.074 33.984 31.823 0.144 0.000 1.001 171 V HN 0.494 nan 8.190 nan 0.000 0.431 172 P HA 0.047 nan 4.420 nan 0.000 0.261 172 P C -0.348 176.993 177.300 0.069 0.000 1.173 172 P CA 0.379 63.517 63.100 0.065 0.000 0.760 172 P CB 0.349 32.070 31.700 0.035 0.000 0.783 173 D N 1.381 121.809 120.400 0.047 0.000 2.469 173 D HA 0.163 4.805 4.640 0.004 0.000 0.213 173 D C 1.222 177.540 176.300 0.030 0.000 1.135 173 D CA 0.159 54.189 54.000 0.050 0.000 0.834 173 D CB -0.308 40.530 40.800 0.063 0.000 1.009 173 D HN 0.511 nan 8.370 nan 0.000 0.507 174 G N -0.032 108.778 108.800 0.016 0.000 2.157 174 G HA2 -0.320 3.642 3.960 0.004 0.000 0.239 174 G HA3 -0.320 3.642 3.960 0.004 0.000 0.239 174 G C 0.487 175.388 174.900 0.003 0.000 0.982 174 G CA 0.396 45.502 45.100 0.009 0.000 0.650 174 G HN 0.563 nan 8.290 nan 0.000 0.527 175 N N -0.890 117.810 118.700 -0.000 0.000 2.506 175 N HA 0.189 4.931 4.740 0.004 0.000 0.134 175 N C 1.880 177.381 175.510 -0.016 0.000 1.826 175 N CA 0.244 53.292 53.050 -0.002 0.000 1.300 175 N CB -0.282 38.213 38.487 0.012 0.000 0.947 175 N HN -0.038 nan 8.380 nan 0.000 0.489 176 R N 0.467 120.965 120.500 -0.005 0.000 2.148 176 R HA 0.229 4.571 4.340 0.004 0.000 0.223 176 R C 0.169 176.440 176.300 -0.047 0.000 1.088 176 R CA 0.526 56.618 56.100 -0.015 0.000 0.985 176 R CB -0.346 29.962 30.300 0.012 0.000 0.880 176 R HN 0.457 nan 8.270 nan 0.000 0.451 177 I N 1.905 122.448 120.570 -0.044 0.000 2.321 177 I HA 0.141 4.314 4.170 0.004 0.000 0.291 177 I C 0.218 176.229 176.117 -0.176 0.000 0.998 177 I CA -0.405 60.845 61.300 -0.083 0.000 1.227 177 I CB 1.444 39.463 38.000 0.031 0.000 1.368 177 I HN -0.013 nan 8.210 nan 0.000 0.466 178 S N 4.966 120.434 115.700 -0.387 0.000 2.588 178 S HA 0.615 5.087 4.470 0.004 0.000 0.269 178 S C -1.899 172.372 174.600 -0.548 0.000 1.157 178 S CA -0.881 57.107 58.200 -0.353 0.000 0.824 178 S CB 2.007 65.098 63.200 -0.182 0.000 1.126 178 S HN 0.657 nan 8.310 nan 0.000 0.464 179 W N 1.345 122.379 121.300 -0.443 0.000 2.998 179 W HA 0.680 5.342 4.660 0.004 0.000 0.335 179 W C -1.960 174.500 176.519 -0.099 0.000 1.110 179 W CA -0.196 56.982 57.345 -0.278 0.000 1.230 179 W CB 1.744 31.147 29.460 -0.096 0.000 1.405 179 W HN 0.953 nan 8.180 nan 0.000 0.493 180 D N 2.057 121.904 120.400 -0.922 0.000 2.757 180 D HA 0.226 4.869 4.640 0.004 0.000 0.249 180 D C 0.981 176.478 176.300 -1.339 0.000 1.168 180 D CA -0.110 53.385 54.000 -0.841 0.000 0.870 180 D CB 2.130 42.670 40.800 -0.433 0.000 1.411 180 D HN 0.273 nan 8.370 nan 0.000 0.525 181 S N 3.255 118.239 115.700 -1.193 0.000 2.419 181 S HA -0.223 4.250 4.470 0.004 0.000 0.235 181 S C 1.313 175.689 174.600 -0.373 0.000 1.019 181 S CA 0.907 58.626 58.200 -0.802 0.000 0.982 181 S CB -0.131 62.955 63.200 -0.191 0.000 0.789 181 S HN 0.529 nan 8.310 nan 0.000 0.490 182 K N 0.684 120.890 120.400 -0.324 0.000 2.242 182 K HA 0.210 4.532 4.320 0.004 0.000 0.200 182 K C 2.168 178.662 176.600 -0.177 0.000 1.050 182 K CA 0.553 56.732 56.287 -0.181 0.000 0.981 182 K CB 0.070 32.491 32.500 -0.132 0.000 0.795 182 K HN 0.326 nan 8.250 nan 0.000 0.477 183 K N -0.202 120.044 120.400 -0.257 0.000 2.172 183 K HA 0.138 4.461 4.320 0.004 0.000 0.203 183 K C 0.792 177.275 176.600 -0.194 0.000 1.040 183 K CA 0.706 56.874 56.287 -0.197 0.000 0.974 183 K CB 0.687 33.070 32.500 -0.195 0.000 0.857 183 K HN 0.234 nan 8.250 nan 0.000 0.464 184 G N 0.533 109.127 108.800 -0.343 0.000 2.298 184 G HA2 -0.129 3.834 3.960 0.004 0.000 0.309 184 G HA3 -0.129 3.834 3.960 0.004 0.000 0.309 184 G C -1.757 173.066 174.900 -0.128 0.000 1.279 184 G CA -0.918 44.064 45.100 -0.197 0.000 1.042 184 G HN 0.076 nan 8.290 nan 0.000 0.480 185 F N 1.830 121.839 119.950 0.099 0.000 2.410 185 F HA 0.668 5.197 4.527 0.004 0.000 0.348 185 F C 0.625 176.434 175.800 0.015 0.000 1.106 185 F CA 0.208 58.323 58.000 0.192 0.000 1.163 185 F CB 1.760 40.902 39.000 0.237 0.000 1.129 185 F HN 0.443 nan 8.300 nan 0.000 0.516 186 T N 7.495 121.958 114.554 -0.151 0.000 2.807 186 T HA 0.627 4.979 4.350 0.004 0.000 0.279 186 T C -1.044 173.634 174.700 -0.038 0.000 0.993 186 T CA -0.530 61.531 62.100 -0.065 0.000 0.970 186 T CB 1.181 69.973 68.868 -0.126 0.000 0.950 186 T HN 0.590 nan 8.240 nan 0.000 0.441 187 I N 3.206 123.790 120.570 0.022 0.000 2.841 187 I HA 0.406 4.578 4.170 0.004 0.000 0.298 187 I C -2.815 173.239 176.117 -0.105 0.000 1.304 187 I CA -3.063 58.219 61.300 -0.030 0.000 1.019 187 I CB 2.863 40.868 38.000 0.008 0.000 1.282 187 I HN 0.355 nan 8.210 nan 0.000 0.432 188 P HA 0.049 nan 4.420 nan 0.000 0.260 188 P C 0.497 177.650 177.300 -0.246 0.000 1.185 188 P CA 0.167 63.179 63.100 -0.146 0.000 0.763 188 P CB 0.609 32.202 31.700 -0.179 0.000 0.776 189 S N 3.132 118.786 115.700 -0.078 0.000 2.419 189 S HA -0.259 4.213 4.470 0.004 0.000 0.235 189 S C 1.736 176.306 174.600 -0.050 0.000 1.019 189 S CA 1.180 59.344 58.200 -0.061 0.000 0.982 189 S CB -1.504 61.708 63.200 0.021 0.000 0.789 189 S HN 0.588 nan 8.310 nan 0.000 0.490 190 Y N 0.843 121.140 120.300 -0.005 0.000 2.497 190 Y HA 0.235 4.788 4.550 0.004 0.000 0.292 190 Y C 1.942 177.859 175.900 0.027 0.000 1.137 190 Y CA 0.424 58.537 58.100 0.021 0.000 1.285 190 Y CB -0.697 37.776 38.460 0.022 0.000 0.991 190 Y HN 0.177 nan 8.280 nan 0.000 0.556 191 M N 0.553 119.743 119.600 -0.684 0.000 2.419 191 M HA 0.097 4.579 4.480 0.004 0.000 0.264 191 M C 1.335 177.550 176.300 -0.142 0.000 1.082 191 M CA 1.316 56.283 55.300 -0.555 0.000 1.119 191 M CB 0.026 32.054 32.600 -0.954 0.000 1.398 191 M HN 0.576 nan 8.290 nan 0.000 0.453 192 I N -3.567 116.927 120.570 -0.126 0.000 4.050 192 I HA 0.242 4.414 4.170 0.004 0.000 0.327 192 I C 1.613 177.676 176.117 -0.090 0.000 1.473 192 I CA -0.105 61.161 61.300 -0.056 0.000 1.124 192 I CB 0.075 37.967 38.000 -0.180 0.000 1.129 192 I HN -0.002 nan 8.210 nan 0.000 0.428 193 S N 0.912 116.640 115.700 0.045 0.000 2.515 193 S HA -0.172 4.300 4.470 0.004 0.000 0.231 193 S C 1.890 176.524 174.600 0.057 0.000 0.987 193 S CA 0.836 59.062 58.200 0.042 0.000 0.936 193 S CB -0.944 62.315 63.200 0.098 0.000 0.766 193 S HN 0.793 nan 8.310 nan 0.000 0.528 194 Y N 1.571 121.896 120.300 0.042 0.000 2.475 194 Y HA 0.600 5.152 4.550 0.004 0.000 0.289 194 Y C 0.940 176.868 175.900 0.047 0.000 1.121 194 Y CA -0.562 57.569 58.100 0.052 0.000 1.257 194 Y CB -0.703 37.794 38.460 0.062 0.000 1.026 194 Y HN 0.355 nan 8.280 nan 0.000 0.555 195 A N 1.173 123.412 122.820 -0.968 0.000 2.322 195 A HA 0.520 4.842 4.320 0.004 0.000 0.269 195 A C 1.652 179.045 177.584 -0.319 0.000 1.094 195 A CA 0.051 51.551 52.037 -0.896 0.000 0.807 195 A CB 0.311 18.734 19.000 -0.962 0.000 1.047 195 A HN 0.563 nan 8.150 nan 0.000 0.487 196 G N 0.521 109.216 108.800 -0.175 0.000 2.396 196 G HA2 0.290 4.252 3.960 0.004 0.000 0.214 196 G HA3 0.290 4.252 3.960 0.004 0.000 0.214 196 G C 0.539 175.401 174.900 -0.063 0.000 1.166 196 G CA 1.129 46.193 45.100 -0.060 0.000 0.793 196 G HN 0.947 nan 8.290 nan 0.000 0.533 197 M N -0.756 118.794 119.600 -0.084 0.000 2.569 197 M HA 0.688 5.171 4.480 0.004 0.000 0.279 197 M C -1.323 174.934 176.300 -0.073 0.000 1.253 197 M CA -1.187 54.093 55.300 -0.034 0.000 0.867 197 M CB 2.675 35.298 32.600 0.038 0.000 1.727 197 M HN 0.079 nan 8.290 nan 0.000 0.467 198 V N -0.211 119.698 119.914 -0.008 0.000 3.040 198 V HA 0.989 5.111 4.120 0.004 0.000 0.312 198 V C -1.372 174.778 176.094 0.093 0.000 1.115 198 V CA -0.649 61.593 62.300 -0.096 0.000 0.998 198 V CB 2.089 33.820 31.823 -0.153 0.000 1.042 198 V HN 1.117 nan 8.190 nan 0.000 0.433 199 F N -0.121 119.793 119.950 -0.060 0.000 2.641 199 F HA 0.856 5.386 4.527 0.004 0.000 0.308 199 F C -0.405 175.302 175.800 -0.155 0.000 1.105 199 F CA -0.993 56.984 58.000 -0.038 0.000 0.964 199 F CB 0.310 39.282 39.000 -0.046 0.000 1.294 199 F HN 0.696 nan 8.300 nan 0.000 0.442 200 c N 1.427 120.012 118.600 -0.024 0.000 2.520 200 c HA 0.637 5.210 4.570 0.004 0.000 0.376 200 c C -0.051 174.074 174.090 0.058 0.000 1.268 200 c CA -0.271 55.958 56.329 -0.168 0.000 2.414 200 c CB 0.718 43.045 42.510 -0.305 0.000 2.521 200 c HN 0.904 nan 8.230 nan 0.000 0.618 201 E N 0.441 120.728 120.200 0.145 0.000 2.294 201 E HA 0.553 4.905 4.350 0.004 0.000 0.272 201 E C -1.302 175.427 176.600 0.215 0.000 0.896 201 E CA -0.190 56.380 56.400 0.283 0.000 0.802 201 E CB 1.335 31.157 29.700 0.204 0.000 1.267 201 E HN 0.876 nan 8.360 nan 0.000 0.406 202 A N 4.337 127.306 122.820 0.249 0.000 2.350 202 A HA 0.586 4.909 4.320 0.004 0.000 0.324 202 A C -0.760 176.869 177.584 0.076 0.000 1.118 202 A CA -0.866 51.196 52.037 0.042 0.000 0.783 202 A CB 0.946 19.841 19.000 -0.176 0.000 1.236 202 A HN 0.596 nan 8.150 nan 0.000 0.457 203 K N 1.022 121.443 120.400 0.034 0.000 2.130 203 K HA 0.615 4.937 4.320 0.004 0.000 0.268 203 K C -0.897 175.731 176.600 0.047 0.000 0.983 203 K CA -0.567 55.750 56.287 0.050 0.000 0.893 203 K CB 1.354 33.869 32.500 0.025 0.000 1.066 203 K HN 0.304 nan 8.250 nan 0.000 0.450 204 I N 3.101 123.721 120.570 0.084 0.000 3.874 204 I HA -0.001 4.171 4.170 0.004 0.000 0.331 204 I C 0.786 176.928 176.117 0.041 0.000 1.489 204 I CA 0.384 61.725 61.300 0.068 0.000 1.187 204 I CB -1.142 36.939 38.000 0.136 0.000 1.150 204 I HN 1.038 nan 8.210 nan 0.000 0.412 205 N N 0.259 118.975 118.700 0.027 0.000 2.804 205 N HA -0.330 4.412 4.740 0.004 0.000 0.220 205 N C 1.179 176.699 175.510 0.016 0.000 0.878 205 N CA 2.267 55.328 53.050 0.017 0.000 1.387 205 N CB -0.920 37.576 38.487 0.014 0.000 0.940 205 N HN 0.430 nan 8.380 nan 0.000 0.592 206 D N 0.151 120.566 120.400 0.026 0.000 2.278 206 D HA 0.108 4.750 4.640 0.004 0.000 0.228 206 D C 0.186 176.483 176.300 -0.004 0.000 1.020 206 D CA 1.089 55.099 54.000 0.017 0.000 0.922 206 D CB 0.132 40.952 40.800 0.033 0.000 1.051 206 D HN 0.429 nan 8.370 nan 0.000 0.452 207 E N -0.421 119.775 120.200 -0.007 0.000 2.339 207 E HA 0.443 4.796 4.350 0.004 0.000 0.262 207 E C -0.882 175.633 176.600 -0.142 0.000 0.934 207 E CA -0.742 55.592 56.400 -0.110 0.000 0.802 207 E CB 1.654 31.224 29.700 -0.218 0.000 1.275 207 E HN -0.143 nan 8.360 nan 0.000 0.427 208 S N 0.807 116.375 115.700 -0.219 0.000 2.457 208 S HA 0.474 4.946 4.470 0.004 0.000 0.289 208 S C -0.832 173.590 174.600 -0.296 0.000 1.163 208 S CA -0.502 57.615 58.200 -0.137 0.000 1.078 208 S CB 0.009 63.175 63.200 -0.057 0.000 0.987 208 S HN 0.250 nan 8.310 nan 0.000 0.482 209 Y N 2.052 122.382 120.300 0.050 0.000 2.446 209 Y HA 0.500 5.052 4.550 0.004 0.000 0.338 209 Y C 0.467 176.508 175.900 0.236 0.000 1.055 209 Y CA -0.939 57.215 58.100 0.090 0.000 1.101 209 Y CB 1.365 39.838 38.460 0.022 0.000 1.221 209 Y HN 0.573 nan 8.280 nan 0.000 0.460 210 Q N 0.517 120.543 119.800 0.377 0.000 2.397 210 Q HA 0.675 5.017 4.340 0.004 0.000 0.275 210 Q C -0.889 175.247 176.000 0.226 0.000 1.090 210 Q CA -1.123 54.864 55.803 0.307 0.000 0.809 210 Q CB 2.159 30.900 28.738 0.005 0.000 1.362 210 Q HN 0.689 nan 8.270 nan 0.000 0.431 211 S N 2.208 117.865 115.700 -0.073 0.000 2.626 211 S HA 0.408 4.880 4.470 0.004 0.000 0.257 211 S C 0.846 175.386 174.600 -0.100 0.000 1.288 211 S CA -0.747 57.317 58.200 -0.226 0.000 0.980 211 S CB -0.025 62.846 63.200 -0.549 0.000 0.975 211 S HN 0.732 nan 8.310 nan 0.000 0.577 212 I N -1.402 119.091 120.570 -0.129 0.000 3.060 212 I HA 0.211 4.383 4.170 0.004 0.000 0.285 212 I C 0.576 176.521 176.117 -0.286 0.000 1.190 212 I CA -0.721 60.442 61.300 -0.228 0.000 1.363 212 I CB 0.220 38.024 38.000 -0.327 0.000 1.396 212 I HN 0.701 nan 8.210 nan 0.000 0.607 213 M N 4.028 123.486 119.600 -0.236 0.000 2.200 213 M HA 0.266 4.749 4.480 0.004 0.000 0.355 213 M C -1.730 174.427 176.300 -0.238 0.000 1.283 213 M CA -0.072 55.159 55.300 -0.115 0.000 1.124 213 M CB 0.291 32.860 32.600 -0.052 0.000 1.625 213 M HN 0.586 nan 8.290 nan 0.000 0.463 214 Y N 5.358 125.684 120.300 0.044 0.000 2.331 214 Y HA 0.415 4.967 4.550 0.004 0.000 0.338 214 Y C 0.005 175.895 175.900 -0.016 0.000 0.976 214 Y CA -0.552 57.552 58.100 0.007 0.000 1.137 214 Y CB 0.875 39.319 38.460 -0.027 0.000 1.172 214 Y HN 0.527 nan 8.280 nan 0.000 0.478 215 I N 4.496 125.123 120.570 0.095 0.000 2.452 215 I HA 0.107 4.279 4.170 0.004 0.000 0.287 215 I C -0.399 175.691 176.117 -0.046 0.000 1.079 215 I CA -0.504 60.803 61.300 0.011 0.000 1.387 215 I CB 0.508 38.500 38.000 -0.014 0.000 1.404 215 I HN 0.262 nan 8.210 nan 0.000 0.522 216 V N 7.997 127.875 119.914 -0.059 0.000 2.455 216 V HA 0.161 4.283 4.120 0.004 0.000 0.273 216 V C 0.193 176.239 176.094 -0.082 0.000 1.045 216 V CA -0.360 61.886 62.300 -0.089 0.000 0.976 216 V CB 1.239 33.002 31.823 -0.101 0.000 0.993 216 V HN 0.401 nan 8.190 nan 0.000 0.475 217 V N 6.129 125.980 119.914 -0.104 0.000 2.407 217 V HA 0.355 4.477 4.120 0.004 0.000 0.291 217 V C -0.038 176.099 176.094 0.071 0.000 1.018 217 V CA -0.665 61.626 62.300 -0.015 0.000 0.842 217 V CB 1.840 33.656 31.823 -0.013 0.000 0.996 217 V HN 0.591 nan 8.190 nan 0.000 0.426 218 V N 6.450 126.409 119.914 0.074 0.000 2.461 218 V HA 0.511 4.633 4.120 0.004 0.000 0.275 218 V C 0.237 176.402 176.094 0.118 0.000 1.047 218 V CA -0.076 62.280 62.300 0.094 0.000 0.955 218 V CB 1.438 33.304 31.823 0.072 0.000 0.988 218 V HN 0.774 nan 8.190 nan 0.000 0.471 219 V N 1.652 121.647 119.914 0.135 0.000 3.126 219 V HA 1.100 5.222 4.120 0.004 0.000 0.314 219 V C 0.390 176.560 176.094 0.128 0.000 1.138 219 V CA -0.192 62.182 62.300 0.124 0.000 1.034 219 V CB 1.892 33.793 31.823 0.129 0.000 1.075 219 V HN 1.230 nan 8.190 nan 0.000 0.442 220 G N 0.334 109.202 108.800 0.114 0.000 2.507 220 G HA2 -0.036 3.927 3.960 0.004 0.000 0.225 220 G HA3 -0.036 3.927 3.960 0.004 0.000 0.225 220 G C -0.542 174.409 174.900 0.085 0.000 1.078 220 G CA 0.562 45.705 45.100 0.072 0.000 0.939 220 G HN 2.101 nan 8.290 nan 0.000 0.538 221 Y N -1.242 119.021 120.300 -0.063 0.000 2.524 221 Y HA 0.527 5.079 4.550 0.004 0.000 0.276 221 Y C 0.951 176.773 175.900 -0.130 0.000 1.155 221 Y CA -0.647 57.396 58.100 -0.094 0.000 1.165 221 Y CB 0.354 38.769 38.460 -0.075 0.000 1.306 221 Y HN 0.075 nan 8.280 nan 0.000 0.522 222 R N 2.685 122.669 120.500 -0.860 0.000 2.458 222 R HA 0.276 4.618 4.340 0.004 0.000 0.303 222 R C -0.899 175.086 176.300 -0.524 0.000 1.013 222 R CA 0.269 55.966 56.100 -0.671 0.000 1.026 222 R CB 0.257 30.128 30.300 -0.715 0.000 0.948 222 R HN 0.354 nan 8.270 nan 0.000 0.417 223 I N 4.583 124.955 120.570 -0.330 0.000 2.330 223 I HA 0.072 4.244 4.170 0.004 0.000 0.289 223 I C 0.315 176.324 176.117 -0.180 0.000 1.001 223 I CA -0.537 60.594 61.300 -0.282 0.000 1.193 223 I CB 0.970 38.878 38.000 -0.153 0.000 1.345 223 I HN 0.593 nan 8.210 nan 0.000 0.461 224 Y N 3.493 123.786 120.300 -0.012 0.000 2.130 224 Y HA -0.085 4.467 4.550 0.004 0.000 0.287 224 Y C 0.831 176.735 175.900 0.007 0.000 1.124 224 Y CA 0.379 58.477 58.100 -0.004 0.000 1.118 224 Y CB -0.233 38.229 38.460 0.002 0.000 0.994 224 Y HN 0.595 nan 8.280 nan 0.000 0.497 225 D N -2.387 118.117 120.400 0.172 0.000 2.655 225 D HA 0.419 5.061 4.640 0.004 0.000 0.229 225 D C -1.604 174.748 176.300 0.086 0.000 1.229 225 D CA -0.692 53.372 54.000 0.106 0.000 0.807 225 D CB 1.792 42.654 40.800 0.103 0.000 1.514 225 D HN -0.180 nan 8.370 nan 0.000 0.444 226 V N 0.800 120.752 119.914 0.063 0.000 2.409 226 V HA 0.518 4.640 4.120 0.004 0.000 0.290 226 V C -0.461 175.670 176.094 0.062 0.000 1.017 226 V CA -0.640 61.699 62.300 0.065 0.000 0.841 226 V CB 1.423 33.260 31.823 0.024 0.000 1.003 226 V HN 0.574 nan 8.190 nan 0.000 0.426 227 V N 6.263 126.227 119.914 0.083 0.000 2.604 227 V HA 0.539 4.661 4.120 0.004 0.000 0.305 227 V C -0.178 175.964 176.094 0.080 0.000 1.043 227 V CA -0.639 61.706 62.300 0.075 0.000 0.888 227 V CB 2.202 34.072 31.823 0.078 0.000 0.995 227 V HN 0.633 nan 8.190 nan 0.000 0.429 228 L N 2.975 124.246 121.223 0.079 0.000 2.343 228 L HA 0.719 5.062 4.340 0.004 0.000 0.275 228 L C 0.160 177.083 176.870 0.088 0.000 1.056 228 L CA -0.047 54.851 54.840 0.096 0.000 0.804 228 L CB 1.849 43.973 42.059 0.108 0.000 1.203 228 L HN 0.711 nan 8.230 nan 0.000 0.440 229 S N 3.004 118.753 115.700 0.081 0.000 2.736 229 S HA 0.546 5.018 4.470 0.004 0.000 0.285 229 S C -2.697 171.918 174.600 0.025 0.000 1.163 229 S CA -1.247 56.983 58.200 0.050 0.000 1.025 229 S CB 1.731 64.957 63.200 0.044 0.000 1.030 229 S HN 0.196 nan 8.310 nan 0.000 0.486 230 P HA 0.141 nan 4.420 nan 0.000 0.269 230 P C 0.646 177.963 177.300 0.029 0.000 1.215 230 P CA -0.216 62.875 63.100 -0.015 0.000 0.780 230 P CB 0.595 32.254 31.700 -0.068 0.000 0.898 231 S N 0.256 115.992 115.700 0.061 0.000 2.458 231 S HA 0.006 4.478 4.470 0.004 0.000 0.223 231 S C 0.733 175.455 174.600 0.204 0.000 1.019 231 S CA 0.505 58.790 58.200 0.142 0.000 0.937 231 S CB -0.674 62.641 63.200 0.191 0.000 0.788 231 S HN 0.747 nan 8.310 nan 0.000 0.511 232 H N -2.413 116.692 119.070 0.057 0.000 2.918 232 H HA 0.455 5.012 4.556 0.002 0.000 0.303 232 H C 0.617 175.982 175.328 0.063 0.000 1.380 232 H CA -0.339 55.751 56.048 0.070 0.000 1.134 232 H CB 0.701 30.501 29.762 0.064 0.000 1.842 232 H HN 0.539 nan 8.280 nan 0.000 0.533 233 G N 0.662 109.502 108.800 0.067 0.000 2.258 233 G HA2 -0.279 3.683 3.960 0.004 0.000 0.274 233 G HA3 -0.279 3.683 3.960 0.004 0.000 0.274 233 G C 0.184 175.061 174.900 -0.039 0.000 1.021 233 G CA 0.520 45.623 45.100 0.004 0.000 0.798 233 G HN 0.633 nan 8.290 nan 0.000 0.507 234 I N 0.252 120.814 120.570 -0.014 0.000 2.533 234 I HA 0.318 4.490 4.170 0.004 0.000 0.284 234 I C 0.598 176.722 176.117 0.012 0.000 1.109 234 I CA 0.434 61.715 61.300 -0.031 0.000 1.412 234 I CB 1.002 38.965 38.000 -0.062 0.000 1.396 234 I HN 0.236 nan 8.210 nan 0.000 0.543 235 E N 7.343 127.542 120.200 -0.001 0.000 2.265 235 E HA 0.581 4.933 4.350 0.004 0.000 0.262 235 E C -1.567 174.991 176.600 -0.071 0.000 0.889 235 E CA -0.531 55.880 56.400 0.019 0.000 0.789 235 E CB 1.397 31.175 29.700 0.130 0.000 1.221 235 E HN 0.485 nan 8.360 nan 0.000 0.414 236 L N 2.406 123.509 121.223 -0.200 0.000 2.341 236 L HA 0.576 4.918 4.340 0.004 0.000 0.267 236 L C -0.027 176.559 176.870 -0.473 0.000 1.009 236 L CA -1.016 53.678 54.840 -0.244 0.000 0.819 236 L CB 2.082 44.038 42.059 -0.170 0.000 1.323 236 L HN 0.542 nan 8.230 nan 0.000 0.425 237 S N 0.372 115.879 115.700 -0.322 0.000 2.654 237 S HA 0.567 5.039 4.470 0.004 0.000 0.283 237 S C -0.165 174.362 174.600 -0.121 0.000 1.180 237 S CA -0.844 57.204 58.200 -0.254 0.000 1.021 237 S CB 1.769 64.939 63.200 -0.050 0.000 1.018 237 S HN 0.254 nan 8.310 nan 0.000 0.532 238 V N 2.381 122.256 119.914 -0.064 0.000 2.584 238 V HA 0.395 4.518 4.120 0.004 0.000 0.303 238 V C 1.704 177.784 176.094 -0.024 0.000 1.035 238 V CA 1.662 63.943 62.300 -0.031 0.000 1.172 238 V CB -0.406 31.416 31.823 -0.002 0.000 0.896 238 V HN 1.530 nan 8.190 nan 0.000 0.486 239 G N 3.262 112.048 108.800 -0.022 0.000 2.213 239 G HA2 -0.180 3.783 3.960 0.004 0.000 0.226 239 G HA3 -0.180 3.783 3.960 0.004 0.000 0.226 239 G C 0.122 175.001 174.900 -0.036 0.000 0.992 239 G CA 0.129 45.218 45.100 -0.019 0.000 0.632 239 G HN 0.652 nan 8.290 nan 0.000 0.511 240 E N 0.416 120.584 120.200 -0.053 0.000 2.391 240 E HA 0.414 4.767 4.350 0.004 0.000 0.255 240 E C 0.181 176.730 176.600 -0.085 0.000 1.187 240 E CA -0.197 56.163 56.400 -0.066 0.000 0.941 240 E CB 0.707 30.362 29.700 -0.075 0.000 1.010 240 E HN 0.255 nan 8.360 nan 0.000 0.458 241 K N 1.543 121.889 120.400 -0.091 0.000 2.211 241 K HA 0.236 4.558 4.320 0.004 0.000 0.275 241 K C -1.190 175.330 176.600 -0.134 0.000 1.024 241 K CA -0.619 55.601 56.287 -0.113 0.000 0.887 241 K CB 0.634 33.076 32.500 -0.096 0.000 1.084 241 K HN 0.191 nan 8.250 nan 0.000 0.463 242 L N 5.474 126.593 121.223 -0.174 0.000 2.275 242 L HA 0.391 4.734 4.340 0.004 0.000 0.288 242 L C -1.445 175.303 176.870 -0.204 0.000 1.046 242 L CA -0.285 54.432 54.840 -0.205 0.000 0.805 242 L CB 1.531 43.429 42.059 -0.268 0.000 1.193 242 L HN 0.354 nan 8.230 nan 0.000 0.426 243 V N 6.518 126.328 119.914 -0.173 0.000 2.483 243 V HA 0.508 4.631 4.120 0.004 0.000 0.297 243 V C -0.988 175.024 176.094 -0.137 0.000 1.027 243 V CA -0.539 61.668 62.300 -0.155 0.000 0.855 243 V CB 1.652 33.409 31.823 -0.111 0.000 0.995 243 V HN 0.622 nan 8.190 nan 0.000 0.424 244 L N 5.502 126.641 121.223 -0.141 0.000 2.406 244 L HA 0.642 4.984 4.340 0.004 0.000 0.270 244 L C -0.557 176.336 176.870 0.038 0.000 0.982 244 L CA -0.209 54.597 54.840 -0.058 0.000 0.843 244 L CB 1.751 43.755 42.059 -0.092 0.000 1.225 244 L HN 0.536 nan 8.230 nan 0.000 0.412 245 N N 3.325 122.068 118.700 0.073 0.000 2.455 245 N HA 0.326 5.068 4.740 0.004 0.000 0.280 245 N C -0.912 174.703 175.510 0.174 0.000 1.055 245 N CA -0.169 52.941 53.050 0.101 0.000 0.961 245 N CB 1.606 40.125 38.487 0.052 0.000 1.121 245 N HN 0.600 nan 8.380 nan 0.000 0.476 246 c N 2.648 121.363 118.600 0.192 0.000 2.301 246 c HA 0.552 5.124 4.570 0.004 0.000 0.323 246 c C -0.158 174.003 174.090 0.118 0.000 1.265 246 c CA -0.235 56.170 56.329 0.126 0.000 1.503 246 c CB -0.834 41.688 42.510 0.020 0.000 2.195 246 c HN 0.639 nan 8.230 nan 0.000 0.477 247 T N 4.906 119.556 114.554 0.160 0.000 2.797 247 T HA 0.708 5.061 4.350 0.004 0.000 0.279 247 T C -0.231 174.622 174.700 0.255 0.000 0.991 247 T CA -0.229 61.998 62.100 0.211 0.000 0.979 247 T CB 1.471 70.425 68.868 0.144 0.000 0.943 247 T HN 0.973 nan 8.240 nan 0.000 0.444 248 A N 3.691 126.722 122.820 0.351 0.000 2.304 248 A HA 0.698 5.020 4.320 0.004 0.000 0.314 248 A C -0.141 177.606 177.584 0.272 0.000 1.187 248 A CA -0.841 51.352 52.037 0.261 0.000 0.810 248 A CB 0.675 19.774 19.000 0.166 0.000 1.183 248 A HN 0.789 nan 8.150 nan 0.000 0.487 249 R N 1.320 121.936 120.500 0.193 0.000 2.265 249 R HA 0.622 4.964 4.340 0.004 0.000 0.319 249 R C 0.237 176.600 176.300 0.106 0.000 1.006 249 R CA 0.136 56.359 56.100 0.205 0.000 0.880 249 R CB 1.604 32.048 30.300 0.240 0.000 1.077 249 R HN 0.865 nan 8.270 nan 0.000 0.454 250 T N -1.392 113.191 114.554 0.049 0.000 2.804 250 T HA 0.340 4.692 4.350 0.004 0.000 0.290 250 T C -0.122 174.398 174.700 -0.300 0.000 1.099 250 T CA -1.135 60.800 62.100 -0.274 0.000 1.011 250 T CB 1.346 70.172 68.868 -0.070 0.000 1.291 250 T HN 0.607 nan 8.240 nan 0.000 0.523 251 E N 0.612 120.534 120.200 -0.464 0.000 2.620 251 E HA 0.485 4.837 4.350 0.004 0.000 0.255 251 E C -0.260 176.319 176.600 -0.036 0.000 1.346 251 E CA -1.031 55.269 56.400 -0.167 0.000 1.013 251 E CB 0.415 29.983 29.700 -0.220 0.000 1.131 251 E HN 0.568 nan 8.360 nan 0.000 0.608 252 L N 0.719 121.947 121.223 0.010 0.000 2.453 252 L HA 0.096 4.438 4.340 0.004 0.000 0.261 252 L C 0.273 177.162 176.870 0.031 0.000 1.179 252 L CA -0.441 54.419 54.840 0.034 0.000 0.813 252 L CB -0.110 41.974 42.059 0.043 0.000 1.110 252 L HN 0.713 nan 8.230 nan 0.000 0.466 253 N N -0.845 117.890 118.700 0.057 0.000 2.782 253 N HA -0.150 4.592 4.740 0.004 0.000 0.251 253 N C -0.672 174.874 175.510 0.061 0.000 1.101 253 N CA 0.367 53.455 53.050 0.064 0.000 0.764 253 N CB -1.363 37.161 38.487 0.061 0.000 1.122 253 N HN 0.250 nan 8.380 nan 0.000 0.561 254 V N 0.260 120.219 119.914 0.076 0.000 2.481 254 V HA 0.740 4.862 4.120 0.004 0.000 0.286 254 V C 1.165 177.304 176.094 0.076 0.000 1.042 254 V CA -0.136 62.188 62.300 0.040 0.000 0.928 254 V CB 1.763 33.588 31.823 0.004 0.000 0.986 254 V HN 0.295 nan 8.190 nan 0.000 0.462 255 G N 4.498 113.257 108.800 -0.068 0.000 2.420 255 G HA2 0.700 4.662 3.960 0.004 0.000 0.331 255 G HA3 0.700 4.662 3.960 0.004 0.000 0.331 255 G C -1.143 173.484 174.900 -0.456 0.000 1.168 255 G CA -0.491 44.512 45.100 -0.162 0.000 0.936 255 G HN 0.418 nan 8.290 nan 0.000 0.479 256 I N 1.498 121.631 120.570 -0.730 0.000 2.436 256 I HA 0.277 4.449 4.170 0.004 0.000 0.289 256 I C -1.177 174.625 176.117 -0.524 0.000 1.010 256 I CA -0.907 59.897 61.300 -0.827 0.000 1.098 256 I CB 1.796 38.940 38.000 -1.427 0.000 1.266 256 I HN 0.409 nan 8.210 nan 0.000 0.434 257 D N 5.862 126.017 120.400 -0.409 0.000 2.280 257 D HA 0.404 5.046 4.640 0.004 0.000 0.236 257 D C -0.942 175.179 176.300 -0.298 0.000 1.082 257 D CA -0.031 53.828 54.000 -0.234 0.000 0.834 257 D CB 0.682 41.405 40.800 -0.128 0.000 1.100 257 D HN 0.105 nan 8.370 nan 0.000 0.486 258 F N 2.811 122.749 119.950 -0.020 0.000 2.394 258 F HA 0.395 4.924 4.527 0.004 0.000 0.340 258 F C 0.787 176.608 175.800 0.035 0.000 1.105 258 F CA -0.453 57.546 58.000 -0.002 0.000 1.124 258 F CB 0.997 40.066 39.000 0.114 0.000 1.145 258 F HN 0.173 nan 8.300 nan 0.000 0.505 259 N N 3.443 122.234 118.700 0.152 0.000 2.430 259 N HA 0.173 4.916 4.740 0.004 0.000 0.290 259 N C -1.609 173.927 175.510 0.043 0.000 1.063 259 N CA -0.556 52.567 53.050 0.121 0.000 0.883 259 N CB 1.670 40.176 38.487 0.031 0.000 1.465 259 N HN 0.510 nan 8.380 nan 0.000 0.493 260 W N 0.907 122.224 121.300 0.029 0.000 2.516 260 W HA 0.415 5.077 4.660 0.003 0.000 0.343 260 W C 0.402 176.768 176.519 -0.254 0.000 1.094 260 W CA -0.413 56.921 57.345 -0.018 0.000 1.250 260 W CB 1.210 30.742 29.460 0.120 0.000 1.308 260 W HN 0.210 nan 8.180 nan 0.000 0.588 261 E N 1.642 121.840 120.200 -0.004 0.000 2.248 261 E HA 0.506 4.859 4.350 0.004 0.000 0.267 261 E C -1.496 174.960 176.600 -0.240 0.000 0.877 261 E CA -1.056 55.185 56.400 -0.265 0.000 0.759 261 E CB 2.250 31.873 29.700 -0.129 0.000 1.182 261 E HN 0.454 nan 8.360 nan 0.000 0.418 262 Y N -0.990 119.234 120.300 -0.125 0.000 2.624 262 Y HA 0.548 5.100 4.550 0.004 0.000 0.334 262 Y C -2.765 172.941 175.900 -0.323 0.000 1.155 262 Y CA -2.475 55.357 58.100 -0.446 0.000 1.046 262 Y CB -0.328 37.775 38.460 -0.596 0.000 1.316 262 Y HN 0.317 nan 8.280 nan 0.000 0.457 270 K N 1.706 121.995 120.400 -0.184 0.000 2.449 270 K HA 0.482 4.804 4.320 0.004 0.000 0.257 270 K C -0.877 175.557 176.600 -0.277 0.000 0.989 270 K CA -0.800 55.281 56.287 -0.344 0.000 0.916 270 K CB 2.018 34.222 32.500 -0.493 0.000 1.136 270 K HN 0.126 nan 8.250 nan 0.000 0.439 271 K N 4.373 124.634 120.400 -0.232 0.000 2.276 271 K HA 0.278 4.600 4.320 0.004 0.000 0.283 271 K C -0.403 176.064 176.600 -0.222 0.000 1.044 271 K CA -0.541 55.642 56.287 -0.174 0.000 0.944 271 K CB 0.958 33.381 32.500 -0.128 0.000 1.012 271 K HN 0.456 nan 8.250 nan 0.000 0.472 272 L N 2.976 124.092 121.223 -0.177 0.000 2.295 272 L HA 0.415 4.757 4.340 0.004 0.000 0.285 272 L C -0.630 176.179 176.870 -0.101 0.000 1.035 272 L CA -1.108 53.609 54.840 -0.205 0.000 0.806 272 L CB 1.632 43.594 42.059 -0.162 0.000 1.214 272 L HN 0.359 nan 8.230 nan 0.000 0.426 273 V N 3.075 122.928 119.914 -0.101 0.000 2.525 273 V HA 0.418 4.541 4.120 0.004 0.000 0.299 273 V C -0.504 175.577 176.094 -0.021 0.000 1.034 273 V CA -0.834 61.441 62.300 -0.042 0.000 0.863 273 V CB 1.839 33.633 31.823 -0.048 0.000 0.999 273 V HN 0.697 nan 8.190 nan 0.000 0.423 274 N N 3.613 122.335 118.700 0.037 0.000 2.459 274 N HA 0.744 5.487 4.740 0.004 0.000 0.288 274 N C -0.526 175.051 175.510 0.112 0.000 1.186 274 N CA -0.806 52.294 53.050 0.082 0.000 0.917 274 N CB 1.999 40.607 38.487 0.202 0.000 1.219 274 N HN 0.677 nan 8.380 nan 0.000 0.525 275 R N 0.653 121.254 120.500 0.169 0.000 2.868 275 R HA 0.095 4.437 4.340 0.004 0.000 0.262 275 R C -1.850 174.555 176.300 0.175 0.000 1.163 275 R CA -0.531 55.651 56.100 0.136 0.000 1.105 275 R CB 1.022 31.365 30.300 0.070 0.000 1.270 275 R HN 0.590 nan 8.270 nan 0.000 0.437 276 D N 3.190 123.675 120.400 0.142 0.000 2.357 276 D HA 0.393 5.035 4.640 0.004 0.000 0.242 276 D C -0.595 175.647 176.300 -0.097 0.000 1.153 276 D CA 0.183 54.182 54.000 -0.002 0.000 0.918 276 D CB 0.837 41.643 40.800 0.010 0.000 1.181 276 D HN 0.401 nan 8.370 nan 0.000 0.435 277 L N 1.182 122.259 121.223 -0.244 0.000 2.409 277 L HA 0.495 4.837 4.340 0.004 0.000 0.262 277 L C -0.295 176.468 176.870 -0.178 0.000 0.992 277 L CA -1.046 53.702 54.840 -0.154 0.000 0.817 277 L CB 2.043 44.038 42.059 -0.108 0.000 1.350 277 L HN 0.293 nan 8.230 nan 0.000 0.411 278 K N 0.919 121.260 120.400 -0.100 0.000 2.426 278 K HA 0.501 4.824 4.320 0.004 0.000 0.254 278 K C -1.224 175.348 176.600 -0.047 0.000 0.936 278 K CA -0.327 55.913 56.287 -0.078 0.000 0.801 278 K CB 2.191 34.661 32.500 -0.051 0.000 1.139 278 K HN 0.575 nan 8.250 nan 0.000 0.424 279 T N 3.788 118.319 114.554 -0.038 0.000 2.771 279 T HA 0.181 4.533 4.350 0.004 0.000 0.291 279 T C -0.354 174.340 174.700 -0.010 0.000 0.954 279 T CA -0.456 61.633 62.100 -0.018 0.000 1.045 279 T CB 1.151 70.013 68.868 -0.010 0.000 0.917 279 T HN 0.468 nan 8.240 nan 0.000 0.484 283 S N -0.447 115.261 115.700 0.013 0.000 2.576 283 S HA 0.435 4.907 4.470 0.004 0.000 0.276 283 S C 0.219 174.838 174.600 0.032 0.000 1.339 283 S CA -0.272 57.939 58.200 0.018 0.000 1.039 283 S CB 1.817 65.028 63.200 0.018 0.000 0.902 283 S HN 0.175 nan 8.310 nan 0.000 0.516 284 E N 1.545 121.770 120.200 0.042 0.000 2.364 284 E HA 0.401 4.753 4.350 0.004 0.000 0.270 284 E C -0.334 176.342 176.600 0.127 0.000 1.398 284 E CA 0.079 56.519 56.400 0.068 0.000 1.721 284 E CB -0.129 29.607 29.700 0.059 0.000 1.525 284 E HN 0.672 nan 8.360 nan 0.000 0.446 285 M N 0.568 120.234 119.600 0.109 0.000 2.294 285 M HA 0.310 4.793 4.480 0.004 0.000 0.280 285 M C -1.762 174.583 176.300 0.075 0.000 1.085 285 M CA -0.553 54.841 55.300 0.157 0.000 0.969 285 M CB 1.433 34.141 32.600 0.180 0.000 1.770 285 M HN -0.119 nan 8.290 nan 0.000 0.485 286 K N 3.178 123.616 120.400 0.063 0.000 2.106 286 K HA 0.564 4.887 4.320 0.004 0.000 0.246 286 K C -1.095 175.473 176.600 -0.053 0.000 0.987 286 K CA -0.794 55.465 56.287 -0.046 0.000 0.904 286 K CB 2.020 34.494 32.500 -0.044 0.000 1.071 286 K HN 0.618 nan 8.250 nan 0.000 0.453 287 K N 2.101 122.345 120.400 -0.260 0.000 2.601 287 K HA 0.315 4.637 4.320 0.004 0.000 0.249 287 K C -1.673 174.758 176.600 -0.281 0.000 0.966 287 K CA -0.399 55.816 56.287 -0.120 0.000 0.827 287 K CB 0.685 33.163 32.500 -0.036 0.000 1.178 287 K HN 0.288 nan 8.250 nan 0.000 0.437 288 F N 3.758 123.793 119.950 0.142 0.000 2.480 288 F HA 0.521 5.050 4.527 0.003 0.000 0.329 288 F C -0.438 175.546 175.800 0.306 0.000 1.091 288 F CA -1.071 57.073 58.000 0.239 0.000 0.972 288 F CB 1.431 40.598 39.000 0.279 0.000 1.150 288 F HN 0.260 nan 8.300 nan 0.000 0.467 289 L N 2.194 123.643 121.223 0.377 0.000 2.381 289 L HA 0.665 5.007 4.340 0.004 0.000 0.274 289 L C -0.735 176.088 176.870 -0.078 0.000 0.988 289 L CA -0.159 54.765 54.840 0.140 0.000 0.824 289 L CB 1.892 43.999 42.059 0.080 0.000 1.263 289 L HN 0.513 nan 8.230 nan 0.000 0.410 290 S N 2.717 118.204 115.700 -0.354 0.000 2.596 290 S HA 0.701 5.173 4.470 0.004 0.000 0.318 290 S C -0.795 173.770 174.600 -0.058 0.000 1.097 290 S CA -0.315 57.640 58.200 -0.409 0.000 1.080 290 S CB 0.753 63.314 63.200 -1.065 0.000 0.991 290 S HN 0.732 nan 8.310 nan 0.000 0.471 291 T N 5.683 120.187 114.554 -0.083 0.000 2.788 291 T HA 0.375 4.728 4.350 0.004 0.000 0.296 291 T C -0.680 173.877 174.700 -0.239 0.000 1.009 291 T CA -0.375 61.664 62.100 -0.103 0.000 0.949 291 T CB 0.696 69.516 68.868 -0.080 0.000 0.946 291 T HN 0.523 nan 8.240 nan 0.000 0.453 292 L N 4.518 125.510 121.223 -0.385 0.000 2.276 292 L HA 0.600 4.943 4.340 0.004 0.000 0.286 292 L C -0.200 176.451 176.870 -0.365 0.000 1.061 292 L CA 0.411 54.919 54.840 -0.553 0.000 0.807 292 L CB 0.742 42.229 42.059 -0.952 0.000 1.177 292 L HN 0.537 nan 8.230 nan 0.000 0.429 293 T N 6.605 120.966 114.554 -0.322 0.000 2.848 293 T HA 0.625 4.977 4.350 0.004 0.000 0.285 293 T C -0.436 174.085 174.700 -0.298 0.000 0.995 293 T CA -0.224 61.718 62.100 -0.263 0.000 0.970 293 T CB 1.073 69.825 68.868 -0.194 0.000 0.976 293 T HN 0.437 nan 8.240 nan 0.000 0.441 294 I N 2.388 122.775 120.570 -0.306 0.000 2.418 294 I HA 0.269 4.441 4.170 0.004 0.000 0.287 294 I C 0.796 176.736 176.117 -0.295 0.000 1.008 294 I CA -0.678 60.391 61.300 -0.385 0.000 1.104 294 I CB 2.037 39.779 38.000 -0.429 0.000 1.264 294 I HN 0.584 nan 8.210 nan 0.000 0.438 295 D N 4.540 124.777 120.400 -0.270 0.000 2.149 295 D HA -0.004 4.639 4.640 0.004 0.000 0.201 295 D C 0.799 177.030 176.300 -0.115 0.000 0.972 295 D CA 0.969 54.876 54.000 -0.155 0.000 0.835 295 D CB 0.540 41.278 40.800 -0.103 0.000 0.966 295 D HN 0.685 nan 8.370 nan 0.000 0.476 296 G N 0.683 109.419 108.800 -0.106 0.000 2.845 296 G HA2 0.465 4.427 3.960 0.004 0.000 0.282 296 G HA3 0.465 4.427 3.960 0.004 0.000 0.282 296 G C -0.176 174.730 174.900 0.011 0.000 1.546 296 G CA -0.343 44.738 45.100 -0.033 0.000 1.089 296 G HN 0.121 nan 8.290 nan 0.000 0.558 297 V N 1.135 121.026 119.914 -0.038 0.000 2.963 297 V HA 0.826 4.948 4.120 0.004 0.000 0.306 297 V C 0.604 176.726 176.094 0.047 0.000 1.077 297 V CA 0.378 62.674 62.300 -0.007 0.000 1.124 297 V CB 0.924 32.709 31.823 -0.064 0.000 0.987 297 V HN 0.922 nan 8.190 nan 0.000 0.487 298 T N 1.002 115.601 114.554 0.075 0.000 2.858 298 T HA 0.506 4.858 4.350 0.004 0.000 0.285 298 T C 0.842 175.562 174.700 0.034 0.000 1.052 298 T CA -0.858 61.269 62.100 0.045 0.000 1.009 298 T CB 1.776 70.667 68.868 0.038 0.000 1.241 298 T HN 0.604 nan 8.240 nan 0.000 0.542 299 R N 0.589 121.106 120.500 0.028 0.000 2.120 299 R HA -0.062 4.280 4.340 0.004 0.000 0.234 299 R C 2.559 178.883 176.300 0.040 0.000 1.123 299 R CA 1.709 57.830 56.100 0.035 0.000 0.975 299 R CB -0.756 29.567 30.300 0.038 0.000 0.866 299 R HN 0.847 nan 8.270 nan 0.000 0.446 300 S N 0.510 116.231 115.700 0.035 0.000 2.555 300 S HA -0.060 4.412 4.470 0.004 0.000 0.230 300 S C 1.024 175.651 174.600 0.045 0.000 0.978 300 S CA 0.807 59.027 58.200 0.033 0.000 0.934 300 S CB 0.098 63.308 63.200 0.017 0.000 0.766 300 S HN 0.148 nan 8.310 nan 0.000 0.533 301 D N 1.101 121.542 120.400 0.067 0.000 2.349 301 D HA 0.055 4.697 4.640 0.004 0.000 0.215 301 D C 0.752 177.128 176.300 0.126 0.000 1.016 301 D CA 0.227 54.292 54.000 0.109 0.000 0.870 301 D CB -0.023 40.842 40.800 0.108 0.000 0.917 301 D HN 0.679 nan 8.370 nan 0.000 0.524 302 Q N 0.340 120.173 119.800 0.054 0.000 2.327 302 Q HA 0.403 4.746 4.340 0.004 0.000 0.254 302 Q C 0.269 176.201 176.000 -0.113 0.000 0.952 302 Q CA 0.102 55.907 55.803 0.004 0.000 0.884 302 Q CB 0.879 29.646 28.738 0.048 0.000 1.224 302 Q HN 0.174 nan 8.270 nan 0.000 0.422 303 G N 1.797 110.321 108.800 -0.459 0.000 2.302 303 G HA2 0.029 3.991 3.960 0.004 0.000 0.264 303 G HA3 0.029 3.991 3.960 0.004 0.000 0.264 303 G C -2.107 172.306 174.900 -0.812 0.000 1.335 303 G CA -0.607 44.026 45.100 -0.780 0.000 0.982 303 G HN 0.682 nan 8.290 nan 0.000 0.473 304 L N 0.561 121.565 121.223 -0.365 0.000 2.276 304 L HA 0.786 5.128 4.340 0.004 0.000 0.286 304 L C -1.137 175.723 176.870 -0.017 0.000 1.061 304 L CA -0.912 53.897 54.840 -0.051 0.000 0.807 304 L CB 0.453 42.579 42.059 0.112 0.000 1.177 304 L HN 0.477 nan 8.230 nan 0.000 0.429 305 Y N 3.133 123.477 120.300 0.073 0.000 2.328 305 Y HA 0.550 5.103 4.550 0.004 0.000 0.337 305 Y C 0.249 176.265 175.900 0.194 0.000 0.966 305 Y CA -0.607 57.622 58.100 0.214 0.000 1.136 305 Y CB 1.874 40.499 38.460 0.275 0.000 1.170 305 Y HN 0.519 nan 8.280 nan 0.000 0.470 306 T N 2.981 117.686 114.554 0.253 0.000 2.807 306 T HA 0.323 4.675 4.350 0.004 0.000 0.279 306 T C -1.116 173.484 174.700 -0.166 0.000 0.993 306 T CA -0.529 61.604 62.100 0.056 0.000 0.970 306 T CB 0.885 69.758 68.868 0.008 0.000 0.950 306 T HN 0.735 nan 8.240 nan 0.000 0.441 307 c N 4.036 122.374 118.600 -0.437 0.000 2.298 307 c HA 0.857 5.429 4.570 0.004 0.000 0.323 307 c C 0.219 174.075 174.090 -0.389 0.000 1.284 307 c CA -0.411 55.394 56.329 -0.873 0.000 1.577 307 c CB -1.492 40.271 42.510 -1.245 0.000 2.249 307 c HN 1.010 nan 8.230 nan 0.000 0.497 308 A N 4.807 127.449 122.820 -0.296 0.000 2.318 308 A HA 0.858 5.181 4.320 0.004 0.000 0.324 308 A C -0.225 177.269 177.584 -0.150 0.000 1.170 308 A CA -0.212 51.727 52.037 -0.162 0.000 0.810 308 A CB 0.971 19.897 19.000 -0.123 0.000 1.198 308 A HN 1.725 nan 8.150 nan 0.000 0.484 309 A N 1.823 124.524 122.820 -0.198 0.000 2.304 309 A HA 0.706 5.028 4.320 0.004 0.000 0.314 309 A C -0.009 177.382 177.584 -0.323 0.000 1.187 309 A CA -0.238 51.559 52.037 -0.400 0.000 0.810 309 A CB 0.802 19.537 19.000 -0.443 0.000 1.183 309 A HN 1.345 nan 8.150 nan 0.000 0.487 310 S N 1.319 116.812 115.700 -0.344 0.000 2.482 310 S HA 0.522 4.994 4.470 0.004 0.000 0.303 310 S C 0.831 175.267 174.600 -0.274 0.000 1.091 310 S CA 0.155 58.209 58.200 -0.243 0.000 1.057 310 S CB 1.235 64.333 63.200 -0.171 0.000 1.031 310 S HN 1.416 nan 8.310 nan 0.000 0.485 311 S N 2.786 118.363 115.700 -0.205 0.000 2.554 311 S HA 0.418 4.890 4.470 0.004 0.000 0.226 311 S C 1.418 175.948 174.600 -0.116 0.000 0.980 311 S CA 0.436 58.523 58.200 -0.187 0.000 0.939 311 S CB 0.034 63.144 63.200 -0.150 0.000 0.832 311 S HN 1.927 nan 8.310 nan 0.000 0.486 312 G N 1.156 109.891 108.800 -0.109 0.000 2.253 312 G HA2 -0.223 3.739 3.960 0.004 0.000 0.251 312 G HA3 -0.223 3.739 3.960 0.004 0.000 0.251 312 G C 0.582 175.434 174.900 -0.080 0.000 0.998 312 G CA 0.469 45.516 45.100 -0.089 0.000 0.621 312 G HN 0.457 nan 8.290 nan 0.000 0.524 313 L N -0.316 120.871 121.223 -0.060 0.000 2.577 313 L HA 0.556 4.898 4.340 0.004 0.000 0.225 313 L C 1.263 178.099 176.870 -0.058 0.000 1.053 313 L CA 1.702 56.498 54.840 -0.074 0.000 0.866 313 L CB -0.094 41.924 42.059 -0.068 0.000 1.132 313 L HN 0.685 nan 8.230 nan 0.000 0.486 314 M N -1.854 117.733 119.600 -0.021 0.000 2.569 314 M HA 0.517 4.999 4.480 0.004 0.000 0.279 314 M C -1.282 174.984 176.300 -0.056 0.000 1.253 314 M CA -0.318 54.970 55.300 -0.020 0.000 0.867 314 M CB 2.453 35.081 32.600 0.046 0.000 1.727 314 M HN -0.322 nan 8.290 nan 0.000 0.467 315 T N 1.538 116.057 114.554 -0.058 0.000 2.863 315 T HA 0.635 4.988 4.350 0.004 0.000 0.285 315 T C -1.069 173.593 174.700 -0.064 0.000 1.009 315 T CA -0.807 61.244 62.100 -0.081 0.000 0.989 315 T CB 1.830 70.650 68.868 -0.080 0.000 1.004 315 T HN 0.629 nan 8.240 nan 0.000 0.455 316 K N 2.031 122.384 120.400 -0.079 0.000 2.426 316 K HA 0.628 4.950 4.320 0.004 0.000 0.251 316 K C -0.844 175.717 176.600 -0.065 0.000 0.941 316 K CA -1.081 55.174 56.287 -0.054 0.000 0.808 316 K CB 2.468 34.947 32.500 -0.035 0.000 1.265 316 K HN 0.644 nan 8.250 nan 0.000 0.432 317 K N 0.816 121.187 120.400 -0.047 0.000 2.509 317 K HA 0.489 4.812 4.320 0.004 0.000 0.266 317 K C -1.110 175.469 176.600 -0.035 0.000 0.987 317 K CA -1.025 55.226 56.287 -0.061 0.000 0.868 317 K CB 1.892 34.350 32.500 -0.070 0.000 1.421 317 K HN 0.307 nan 8.250 nan 0.000 0.444 318 N N -0.228 118.444 118.700 -0.047 0.000 2.525 318 N HA 0.468 5.210 4.740 0.004 0.000 0.270 318 N C -1.784 173.726 175.510 0.001 0.000 1.321 318 N CA -0.343 52.702 53.050 -0.007 0.000 0.797 318 N CB 2.576 41.070 38.487 0.011 0.000 1.529 318 N HN 0.854 nan 8.380 nan 0.000 0.491 319 S N -0.914 114.819 115.700 0.055 0.000 2.651 319 S HA 0.789 5.261 4.470 0.004 0.000 0.279 319 S C -0.923 173.768 174.600 0.152 0.000 1.148 319 S CA -0.636 57.628 58.200 0.106 0.000 0.837 319 S CB 2.256 65.521 63.200 0.109 0.000 1.138 319 S HN 0.499 nan 8.310 nan 0.000 0.478 320 T N 0.362 115.041 114.554 0.209 0.000 2.957 320 T HA 0.524 4.876 4.350 0.004 0.000 0.336 320 T C -2.050 172.820 174.700 0.282 0.000 1.462 320 T CA -0.518 61.719 62.100 0.228 0.000 1.073 320 T CB 0.823 69.800 68.868 0.182 0.000 1.319 320 T HN 0.562 nan 8.240 nan 0.000 0.485 321 F N 4.158 124.202 119.950 0.158 0.000 2.396 321 F HA 0.687 5.216 4.527 0.003 0.000 0.343 321 F C -0.317 175.565 175.800 0.138 0.000 1.104 321 F CA -0.110 57.990 58.000 0.167 0.000 1.161 321 F CB 1.005 40.081 39.000 0.126 0.000 1.146 321 F HN 0.311 nan 8.300 nan 0.000 0.522 322 V N 6.910 126.743 119.914 -0.135 0.000 2.409 322 V HA 0.466 4.588 4.120 0.004 0.000 0.291 322 V C -0.258 175.834 176.094 -0.004 0.000 1.020 322 V CA -0.821 61.448 62.300 -0.052 0.000 0.848 322 V CB 1.602 33.315 31.823 -0.183 0.000 0.990 322 V HN 0.665 nan 8.190 nan 0.000 0.430 323 R N 3.143 123.718 120.500 0.124 0.000 2.428 323 R HA 0.798 5.140 4.340 0.004 0.000 0.294 323 R C -1.283 175.027 176.300 0.016 0.000 1.000 323 R CA -0.620 55.576 56.100 0.160 0.000 0.960 323 R CB 2.060 32.505 30.300 0.243 0.000 1.076 323 R HN 0.499 nan 8.270 nan 0.000 0.475 324 V N 3.385 123.307 119.914 0.013 0.000 2.577 324 V HA 0.313 4.435 4.120 0.004 0.000 0.303 324 V C -0.778 175.295 176.094 -0.034 0.000 1.042 324 V CA -0.951 61.290 62.300 -0.099 0.000 0.872 324 V CB 1.337 33.130 31.823 -0.050 0.000 0.998 324 V HN 0.947 nan 8.190 nan 0.000 0.423 325 H N 0.000 119.094 119.070 0.039 0.000 2.539 325 H HA 0.000 4.558 4.556 0.003 0.000 0.296 325 H CA 0.000 56.070 56.048 0.036 0.000 1.023 325 H CB 0.000 29.784 29.762 0.037 0.000 1.292 325 H HN 0.000 nan 8.280 nan 0.000 0.496