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 1ld4_1_C DATA FIRST_RESID 5114 DATA SEQUENCE RLFDVKNEDG DVIGHALAME GKVMKPLHVK GTIDHPVLSK LKFTKSSAYD DATA SEQUENCE MEFAQLPVNM RSEAFTYTSE HPEGFYNWHH GAVQYSGGRF TIPRGVGGRG DATA SEQUENCE DSGRPIMDNS GRVVAIVLGG ADEGTRTALS VVTWNSKGKT IKTTPEGTEE DATA SEQUENCE W 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 5114 R HA 0.000 nan 4.340 nan 0.000 0.208 5114 R C 0.000 176.137 176.300 -0.272 0.000 0.893 5114 R CA 0.000 55.855 56.100 -0.408 0.000 0.921 5114 R CB 0.000 29.852 30.300 -0.747 0.000 0.687 5115 L N 0.804 121.716 121.223 -0.518 0.000 2.386 5115 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 5115 L C -1.579 174.955 176.870 -0.561 0.000 0.993 5115 L CA -0.602 54.110 54.840 -0.214 0.000 0.819 5115 L CB 1.291 43.327 42.059 -0.038 0.000 1.294 5115 L HN -0.103 nan 8.230 nan 0.000 0.414 5116 F N 1.641 121.675 119.950 0.141 0.000 2.576 5116 F HA 0.480 5.007 4.527 0.000 0.000 0.313 5116 F C -0.022 175.850 175.800 0.121 0.000 1.078 5116 F CA -0.963 57.109 58.000 0.120 0.000 0.921 5116 F CB 1.458 40.512 39.000 0.089 0.000 1.232 5116 F HN 0.360 nan 8.300 nan 0.000 0.459 5117 D N 1.462 122.000 120.400 0.230 0.000 2.372 5117 D HA 0.346 4.986 4.640 -0.000 0.000 0.243 5117 D C -0.539 175.768 176.300 0.010 0.000 1.121 5117 D CA 0.145 54.166 54.000 0.034 0.000 0.898 5117 D CB 1.820 42.629 40.800 0.015 0.000 1.202 5117 D HN 0.109 nan 8.370 nan 0.000 0.428 5118 V N 2.886 122.735 119.914 -0.107 0.000 2.357 5118 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 5118 V C 0.330 176.372 176.094 -0.086 0.000 1.018 5118 V CA -0.701 61.552 62.300 -0.078 0.000 0.841 5118 V CB 1.325 33.089 31.823 -0.099 0.000 0.991 5118 V HN 0.285 nan 8.190 nan 0.000 0.437 5119 K N 3.509 123.880 120.400 -0.049 0.000 2.156 5119 K HA 0.484 4.804 4.320 -0.000 0.000 0.254 5119 K C -0.038 176.543 176.600 -0.033 0.000 0.950 5119 K CA -0.763 55.501 56.287 -0.038 0.000 0.849 5119 K CB 1.487 33.976 32.500 -0.019 0.000 1.100 5119 K HN 0.814 nan 8.250 nan 0.000 0.434 5120 N N 0.725 119.410 118.700 -0.025 0.000 2.366 5120 N HA 0.004 4.744 4.740 -0.000 0.000 0.277 5120 N C 0.473 175.975 175.510 -0.013 0.000 1.275 5120 N CA -0.153 52.886 53.050 -0.018 0.000 0.964 5120 N CB 0.345 38.825 38.487 -0.010 0.000 1.167 5120 N HN 0.403 nan 8.380 nan 0.000 0.568 5121 E N -0.971 119.224 120.200 -0.009 0.000 2.268 5121 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 5121 E C 0.086 176.684 176.600 -0.005 0.000 0.995 5121 E CA 0.961 57.357 56.400 -0.007 0.000 0.836 5121 E CB -0.265 29.432 29.700 -0.005 0.000 0.763 5121 E HN 0.677 nan 8.360 nan 0.000 0.491 5122 D N -1.087 119.310 120.400 -0.004 0.000 2.328 5122 D HA 0.069 4.709 4.640 -0.000 0.000 0.226 5122 D C 1.062 177.359 176.300 -0.003 0.000 1.066 5122 D CA 0.745 54.744 54.000 -0.003 0.000 0.861 5122 D CB 0.155 40.954 40.800 -0.001 0.000 0.912 5122 D HN 0.230 nan 8.370 nan 0.000 0.521 5123 G N 0.332 109.128 108.800 -0.005 0.000 2.205 5123 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 5123 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 5123 G C -0.070 174.825 174.900 -0.008 0.000 0.980 5123 G CA 0.199 45.295 45.100 -0.005 0.000 0.632 5123 G HN 0.387 nan 8.290 nan 0.000 0.533 5124 D N 0.548 120.942 120.400 -0.009 0.000 2.382 5124 D HA 0.363 5.003 4.640 -0.000 0.000 0.245 5124 D C 0.771 177.056 176.300 -0.025 0.000 1.120 5124 D CA -0.103 53.890 54.000 -0.012 0.000 0.890 5124 D CB 1.902 42.698 40.800 -0.007 0.000 1.201 5124 D HN 0.110 nan 8.370 nan 0.000 0.433 5125 V N 2.969 122.862 119.914 -0.034 0.000 2.415 5125 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 5125 V C 1.348 177.397 176.094 -0.075 0.000 1.042 5125 V CA -0.021 62.233 62.300 -0.076 0.000 1.000 5125 V CB 0.035 31.806 31.823 -0.086 0.000 1.015 5125 V HN 0.444 nan 8.190 nan 0.000 0.478 5126 I N 1.887 122.404 120.570 -0.088 0.000 4.025 5126 I HA 0.787 4.957 4.170 -0.000 0.000 0.336 5126 I C 0.729 176.810 176.117 -0.060 0.000 1.390 5126 I CA 0.157 61.431 61.300 -0.043 0.000 1.099 5126 I CB 0.353 38.341 38.000 -0.019 0.000 1.049 5126 I HN 0.632 nan 8.210 nan 0.000 0.394 5127 G N -0.072 108.611 108.800 -0.195 0.000 2.315 5127 G HA2 0.436 4.396 3.960 -0.000 0.000 0.294 5127 G HA3 0.436 4.396 3.960 -0.000 0.000 0.294 5127 G C -1.994 172.605 174.900 -0.502 0.000 1.300 5127 G CA -0.815 44.172 45.100 -0.188 0.000 0.843 5127 G HN 0.327 nan 8.290 nan 0.000 0.527 5128 H N -0.975 118.132 119.070 0.061 0.000 2.895 5128 H HA 0.807 5.363 4.556 -0.000 0.000 0.373 5128 H C 0.165 175.564 175.328 0.119 0.000 1.174 5128 H CA 0.192 56.293 56.048 0.089 0.000 1.144 5128 H CB 2.074 31.885 29.762 0.082 0.000 1.793 5128 H HN 0.898 nan 8.280 nan 0.000 0.551 5129 A N 1.593 124.592 122.820 0.298 0.000 2.356 5129 A HA 0.726 5.046 4.320 -0.000 0.000 0.323 5129 A C -1.532 176.291 177.584 0.398 0.000 1.119 5129 A CA -0.611 51.603 52.037 0.294 0.000 0.790 5129 A CB 1.120 20.269 19.000 0.249 0.000 1.273 5129 A HN 0.472 nan 8.150 nan 0.000 0.452 5130 L N 0.974 122.415 121.223 0.363 0.000 2.408 5130 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 5130 L C -0.109 176.969 176.870 0.347 0.000 0.986 5130 L CA -0.170 54.897 54.840 0.378 0.000 0.820 5130 L CB 1.941 44.192 42.059 0.320 0.000 1.303 5130 L HN 0.922 nan 8.230 nan 0.000 0.411 5131 A N 6.288 129.323 122.820 0.357 0.000 2.260 5131 A HA 0.750 5.070 4.320 -0.000 0.000 0.312 5131 A C -0.568 177.141 177.584 0.209 0.000 1.321 5131 A CA -0.311 51.866 52.037 0.234 0.000 0.928 5131 A CB 0.176 19.307 19.000 0.219 0.000 1.158 5131 A HN 0.859 nan 8.150 nan 0.000 0.542 5132 M N 2.422 122.115 119.600 0.155 0.000 2.365 5132 M HA 0.350 4.830 4.480 -0.000 0.000 0.287 5132 M C -0.812 175.495 176.300 0.012 0.000 1.154 5132 M CA -0.139 55.247 55.300 0.143 0.000 0.941 5132 M CB 1.458 34.167 32.600 0.180 0.000 1.704 5132 M HN 0.756 nan 8.290 nan 0.000 0.479 5133 E N 2.685 122.884 120.200 -0.001 0.000 2.269 5133 E HA -0.241 4.109 4.350 -0.000 0.000 0.223 5133 E C 0.653 177.210 176.600 -0.071 0.000 1.244 5133 E CA 1.537 57.896 56.400 -0.068 0.000 0.713 5133 E CB -1.737 27.856 29.700 -0.178 0.000 1.178 5133 E HN 1.250 nan 8.360 nan 0.000 0.370 5134 G N -0.087 108.694 108.800 -0.033 0.000 2.176 5134 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.253 5134 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.253 5134 G C 0.207 175.094 174.900 -0.023 0.000 0.979 5134 G CA 1.006 46.088 45.100 -0.030 0.000 0.641 5134 G HN 0.507 nan 8.290 nan 0.000 0.530 5135 K N -0.779 119.614 120.400 -0.012 0.000 2.509 5135 K HA 0.779 5.099 4.320 -0.000 0.000 0.266 5135 K C -0.547 176.085 176.600 0.055 0.000 0.987 5135 K CA -0.991 55.304 56.287 0.014 0.000 0.868 5135 K CB 2.352 34.885 32.500 0.055 0.000 1.421 5135 K HN 0.303 nan 8.250 nan 0.000 0.444 5136 V N 1.369 121.316 119.914 0.055 0.000 2.509 5136 V HA 0.499 4.619 4.120 -0.000 0.000 0.284 5136 V C 0.067 176.328 176.094 0.278 0.000 1.047 5136 V CA -0.676 61.705 62.300 0.135 0.000 0.952 5136 V CB 0.517 32.400 31.823 0.099 0.000 0.988 5136 V HN 0.907 nan 8.190 nan 0.000 0.469 5137 M N 3.512 123.302 119.600 0.318 0.000 2.470 5137 M HA 0.818 5.298 4.480 -0.000 0.000 0.285 5137 M C -1.349 175.132 176.300 0.302 0.000 1.213 5137 M CA -0.838 54.679 55.300 0.363 0.000 0.901 5137 M CB 2.782 35.557 32.600 0.292 0.000 1.718 5137 M HN 0.722 nan 8.290 nan 0.000 0.469 5138 K N 0.220 120.775 120.400 0.259 0.000 2.536 5138 K HA 0.820 5.140 4.320 -0.000 0.000 0.269 5138 K C -3.450 173.216 176.600 0.111 0.000 0.965 5138 K CA -1.857 54.518 56.287 0.146 0.000 0.860 5138 K CB 1.992 34.511 32.500 0.032 0.000 1.423 5138 K HN 0.272 nan 8.250 nan 0.000 0.438 5139 P HA 0.021 nan 4.420 nan 0.000 0.271 5139 P C 0.257 177.533 177.300 -0.039 0.000 1.216 5139 P CA -0.527 62.587 63.100 0.023 0.000 0.771 5139 P CB 0.602 32.260 31.700 -0.071 0.000 0.864 5140 L N 4.438 125.687 121.223 0.045 0.000 2.141 5140 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 5140 L C 2.182 179.061 176.870 0.014 0.000 1.094 5140 L CA 1.710 56.569 54.840 0.032 0.000 0.763 5140 L CB -1.155 40.954 42.059 0.084 0.000 0.908 5140 L HN 0.523 nan 8.230 nan 0.000 0.437 5141 H N -1.694 117.392 119.070 0.027 0.000 2.545 5141 H HA 0.037 4.593 4.556 -0.000 0.000 0.282 5141 H C 0.253 175.595 175.328 0.024 0.000 1.020 5141 H CA 0.521 56.582 56.048 0.022 0.000 1.243 5141 H CB -0.757 29.019 29.762 0.023 0.000 1.377 5141 H HN 0.216 nan 8.280 nan 0.000 0.581 5142 V N 4.139 123.831 119.914 -0.370 0.000 2.352 5142 V HA 0.033 4.153 4.120 -0.000 0.000 0.253 5142 V C 0.242 176.263 176.094 -0.121 0.000 1.083 5142 V CA -0.230 61.923 62.300 -0.246 0.000 0.993 5142 V CB 0.346 32.012 31.823 -0.263 0.000 1.111 5142 V HN 0.280 nan 8.190 nan 0.000 0.490 5143 K N 4.753 125.118 120.400 -0.059 0.000 2.206 5143 K HA 0.605 4.925 4.320 -0.000 0.000 0.268 5143 K C 0.415 176.984 176.600 -0.052 0.000 1.111 5143 K CA -0.013 56.245 56.287 -0.050 0.000 0.955 5143 K CB 1.456 33.947 32.500 -0.015 0.000 1.406 5143 K HN 0.753 nan 8.250 nan 0.000 0.427 5144 G N 0.935 109.688 108.800 -0.077 0.000 2.634 5144 G HA2 0.302 4.262 3.960 -0.000 0.000 0.309 5144 G HA3 0.302 4.262 3.960 -0.000 0.000 0.309 5144 G C -1.333 173.518 174.900 -0.081 0.000 1.299 5144 G CA -0.486 44.575 45.100 -0.066 0.000 0.798 5144 G HN 0.202 nan 8.290 nan 0.000 0.490 5145 T N 0.993 115.512 114.554 -0.059 0.000 2.823 5145 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 5145 T C 0.261 174.940 174.700 -0.035 0.000 0.998 5145 T CA -0.191 61.879 62.100 -0.050 0.000 0.994 5145 T CB 1.482 70.337 68.868 -0.023 0.000 0.960 5145 T HN 0.402 nan 8.240 nan 0.000 0.448 5146 I N 2.687 123.238 120.570 -0.032 0.000 2.517 5146 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 5146 I C 0.707 176.865 176.117 0.068 0.000 1.106 5146 I CA -0.168 61.142 61.300 0.016 0.000 1.402 5146 I CB 0.394 38.398 38.000 0.008 0.000 1.399 5146 I HN 0.633 nan 8.210 nan 0.000 0.535 5147 D N 7.290 127.754 120.400 0.107 0.000 2.662 5147 D HA -0.031 4.609 4.640 -0.000 0.000 0.228 5147 D C -0.394 176.033 176.300 0.212 0.000 1.090 5147 D CA 0.799 54.874 54.000 0.126 0.000 1.118 5147 D CB -0.200 40.672 40.800 0.119 0.000 1.129 5147 D HN 0.375 nan 8.370 nan 0.000 0.472 5148 H N 1.697 120.787 119.070 0.033 0.000 3.129 5148 H HA 0.131 4.687 4.556 -0.000 0.000 0.342 5148 H C -2.281 173.039 175.328 -0.014 0.000 1.092 5148 H CA -1.127 54.927 56.048 0.010 0.000 1.310 5148 H CB 2.236 31.932 29.762 -0.111 0.000 1.932 5148 H HN 0.009 nan 8.280 nan 0.000 0.507 5149 P HA -0.140 nan 4.420 nan 0.000 0.216 5149 P C 1.215 178.510 177.300 -0.009 0.000 1.150 5149 P CA 0.993 64.003 63.100 -0.150 0.000 0.837 5149 P CB 0.742 32.319 31.700 -0.205 0.000 0.786 5150 V N 0.481 120.473 119.914 0.130 0.000 2.300 5150 V HA -0.127 3.993 4.120 -0.000 0.000 0.241 5150 V C 2.857 179.035 176.094 0.142 0.000 1.034 5150 V CA 1.155 63.558 62.300 0.172 0.000 1.021 5150 V CB -1.331 30.616 31.823 0.207 0.000 0.662 5150 V HN -0.056 nan 8.190 nan 0.000 0.458 5151 L N 1.549 122.874 121.223 0.169 0.000 2.187 5151 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 5151 L C 2.578 179.528 176.870 0.133 0.000 1.100 5151 L CA 1.764 56.612 54.840 0.014 0.000 0.765 5151 L CB -0.910 41.002 42.059 -0.244 0.000 0.904 5151 L HN 0.565 nan 8.230 nan 0.000 0.437 5152 S N -0.594 115.177 115.700 0.119 0.000 2.481 5152 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 5152 S C 1.610 176.270 174.600 0.100 0.000 0.996 5152 S CA 0.480 58.740 58.200 0.099 0.000 0.942 5152 S CB -0.163 63.071 63.200 0.057 0.000 0.768 5152 S HN 0.456 nan 8.310 nan 0.000 0.520 5153 K N 0.725 121.175 120.400 0.084 0.000 2.387 5153 K HA 0.359 4.679 4.320 -0.000 0.000 0.198 5153 K C -0.249 176.381 176.600 0.050 0.000 1.022 5153 K CA -0.129 56.192 56.287 0.057 0.000 1.128 5153 K CB 0.080 32.599 32.500 0.031 0.000 0.853 5153 K HN 0.387 nan 8.250 nan 0.000 0.523 5154 L N 2.323 123.591 121.223 0.074 0.000 2.375 5154 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 5154 L C 0.344 177.241 176.870 0.044 0.000 1.107 5154 L CA -0.849 53.974 54.840 -0.029 0.000 0.806 5154 L CB 0.563 42.496 42.059 -0.210 0.000 1.146 5154 L HN -0.003 nan 8.230 nan 0.000 0.447 5155 K N 2.436 122.803 120.400 -0.055 0.000 2.234 5155 K HA 0.341 4.661 4.320 -0.000 0.000 0.277 5155 K C -1.276 175.273 176.600 -0.084 0.000 1.038 5155 K CA -0.172 56.127 56.287 0.021 0.000 0.888 5155 K CB 0.930 33.421 32.500 -0.015 0.000 1.091 5155 K HN 0.187 nan 8.250 nan 0.000 0.467 5156 F N 1.097 120.982 119.950 -0.108 0.000 2.377 5156 F HA 0.275 4.802 4.527 -0.000 0.000 0.328 5156 F C 0.761 176.418 175.800 -0.238 0.000 1.094 5156 F CA -0.227 57.673 58.000 -0.168 0.000 1.093 5156 F CB 1.655 40.593 39.000 -0.104 0.000 1.214 5156 F HN 0.380 nan 8.300 nan 0.000 0.518 5157 T N 3.158 117.518 114.554 -0.323 0.000 2.770 5157 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 5157 T C -0.251 174.248 174.700 -0.335 0.000 0.988 5157 T CA -0.948 60.886 62.100 -0.442 0.000 0.957 5157 T CB 0.551 68.915 68.868 -0.839 0.000 0.930 5157 T HN 0.336 nan 8.240 nan 0.000 0.443 5158 K N 1.753 122.128 120.400 -0.041 0.000 2.326 5158 K HA 0.331 4.651 4.320 -0.000 0.000 0.275 5158 K C 0.437 177.192 176.600 0.257 0.000 1.018 5158 K CA -0.264 56.092 56.287 0.116 0.000 0.962 5158 K CB 0.688 33.239 32.500 0.084 0.000 0.953 5158 K HN 0.429 nan 8.250 nan 0.000 0.475 5159 S N 1.569 117.480 115.700 0.352 0.000 2.204 5159 S HA 0.088 4.558 4.470 -0.000 0.000 0.178 5159 S C 0.616 175.368 174.600 0.254 0.000 1.493 5159 S CA -0.510 57.930 58.200 0.400 0.000 1.266 5159 S CB 0.036 63.549 63.200 0.521 0.000 1.232 5159 S HN 0.629 nan 8.310 nan 0.000 0.406 5160 S N 1.873 117.654 115.700 0.134 0.000 2.389 5160 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 5160 S C 2.236 176.789 174.600 -0.080 0.000 1.052 5160 S CA 1.706 59.929 58.200 0.039 0.000 1.053 5160 S CB -0.449 62.763 63.200 0.020 0.000 0.886 5160 S HN 0.873 nan 8.310 nan 0.000 0.456 5161 A N -0.066 122.615 122.820 -0.232 0.000 2.070 5161 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 5161 A C 1.391 178.502 177.584 -0.789 0.000 1.159 5161 A CA 1.109 52.816 52.037 -0.549 0.000 0.656 5161 A CB -0.584 17.960 19.000 -0.761 0.000 0.800 5161 A HN 0.682 nan 8.150 nan 0.000 0.453 5162 Y N -1.718 118.583 120.300 0.002 0.000 2.531 5162 Y HA 0.253 4.803 4.550 -0.000 0.000 0.249 5162 Y C 0.665 176.567 175.900 0.003 0.000 1.168 5162 Y CA -0.311 57.770 58.100 -0.031 0.000 1.226 5162 Y CB 0.289 38.708 38.460 -0.069 0.000 1.177 5162 Y HN 0.397 nan 8.280 nan 0.000 0.527 5163 D N 0.404 120.856 120.400 0.087 0.000 2.751 5163 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 5163 D C -0.510 175.889 176.300 0.165 0.000 1.149 5163 D CA 0.789 54.860 54.000 0.120 0.000 0.682 5163 D CB -0.642 40.231 40.800 0.121 0.000 1.068 5163 D HN 0.059 nan 8.370 nan 0.000 0.429 5164 M N 0.100 119.826 119.600 0.209 0.000 2.716 5164 M HA 0.561 5.041 4.480 -0.000 0.000 0.307 5164 M C -0.077 176.409 176.300 0.310 0.000 1.223 5164 M CA -0.607 54.843 55.300 0.250 0.000 0.871 5164 M CB 1.987 34.753 32.600 0.277 0.000 1.739 5164 M HN 0.162 nan 8.290 nan 0.000 0.475 5165 E N 1.490 121.902 120.200 0.355 0.000 2.290 5165 E HA 0.632 4.982 4.350 -0.000 0.000 0.274 5165 E C -1.977 174.997 176.600 0.624 0.000 0.889 5165 E CA -0.409 56.226 56.400 0.393 0.000 0.760 5165 E CB 2.069 31.877 29.700 0.179 0.000 1.206 5165 E HN 0.448 nan 8.360 nan 0.000 0.419 5166 F N 1.649 121.816 119.950 0.362 0.000 2.629 5166 F HA 0.960 5.487 4.527 -0.000 0.000 0.316 5166 F C -1.182 174.536 175.800 -0.137 0.000 1.081 5166 F CA -1.088 57.046 58.000 0.223 0.000 0.954 5166 F CB 1.306 40.373 39.000 0.110 0.000 1.337 5166 F HN 0.438 nan 8.300 nan 0.000 0.474 5167 A N 1.166 123.822 122.820 -0.272 0.000 2.594 5167 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 5167 A C -1.475 175.977 177.584 -0.220 0.000 1.071 5167 A CA -0.883 50.822 52.037 -0.553 0.000 0.685 5167 A CB 1.665 19.892 19.000 -1.289 0.000 1.285 5167 A HN 1.007 nan 8.150 nan 0.000 0.405 5168 Q N 1.082 120.780 119.800 -0.170 0.000 2.332 5168 Q HA 0.479 4.819 4.340 -0.000 0.000 0.263 5168 Q C -0.959 174.973 176.000 -0.114 0.000 0.979 5168 Q CA -0.148 55.602 55.803 -0.088 0.000 0.885 5168 Q CB 0.415 29.114 28.738 -0.065 0.000 1.218 5168 Q HN 0.674 nan 8.270 nan 0.000 0.405 5169 L N 6.339 127.516 121.223 -0.076 0.000 2.426 5169 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 5169 L C -1.951 174.878 176.870 -0.068 0.000 1.169 5169 L CA -1.921 52.871 54.840 -0.079 0.000 0.836 5169 L CB 0.581 42.611 42.059 -0.048 0.000 1.112 5169 L HN 0.623 nan 8.230 nan 0.000 0.465 5170 P HA -0.025 nan 4.420 nan 0.000 0.270 5170 P C 0.933 178.215 177.300 -0.030 0.000 1.223 5170 P CA -0.334 62.738 63.100 -0.046 0.000 0.785 5170 P CB 0.626 32.304 31.700 -0.036 0.000 0.923 5171 V N 1.470 121.372 119.914 -0.021 0.000 2.317 5171 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 5171 V C 2.043 178.132 176.094 -0.008 0.000 1.065 5171 V CA 2.627 64.918 62.300 -0.014 0.000 1.049 5171 V CB -1.539 30.277 31.823 -0.010 0.000 0.651 5171 V HN 0.691 nan 8.190 nan 0.000 0.450 5172 N N 0.316 119.015 118.700 -0.002 0.000 2.289 5172 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 5172 N C 1.518 177.032 175.510 0.007 0.000 1.016 5172 N CA 1.710 54.764 53.050 0.007 0.000 0.872 5172 N CB -0.547 37.951 38.487 0.019 0.000 0.973 5172 N HN 0.481 nan 8.380 nan 0.000 0.433 5173 M N -0.501 119.098 119.600 -0.002 0.000 2.541 5173 M HA 0.192 4.672 4.480 -0.000 0.000 0.252 5173 M C 1.521 177.816 176.300 -0.007 0.000 1.125 5173 M CA 0.286 55.586 55.300 -0.000 0.000 1.091 5173 M CB 0.141 32.731 32.600 -0.018 0.000 1.420 5173 M HN 0.109 nan 8.290 nan 0.000 0.486 5174 R N 0.246 120.739 120.500 -0.012 0.000 2.189 5174 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 5174 R C 2.384 178.676 176.300 -0.013 0.000 1.092 5174 R CA 1.552 57.644 56.100 -0.013 0.000 0.989 5174 R CB -0.499 29.792 30.300 -0.015 0.000 0.876 5174 R HN 0.432 nan 8.270 nan 0.000 0.457 5175 S N 2.102 117.795 115.700 -0.013 0.000 2.363 5175 S HA -0.210 4.260 4.470 -0.000 0.000 0.218 5175 S C 1.481 176.067 174.600 -0.023 0.000 1.035 5175 S CA 1.469 59.661 58.200 -0.014 0.000 1.043 5175 S CB -0.361 62.832 63.200 -0.011 0.000 0.986 5175 S HN 0.467 nan 8.310 nan 0.000 0.423 5176 E N 2.148 122.325 120.200 -0.038 0.000 2.370 5176 E HA 0.671 5.021 4.350 -0.000 0.000 0.194 5176 E C 0.258 176.787 176.600 -0.118 0.000 1.057 5176 E CA 0.070 56.428 56.400 -0.069 0.000 1.011 5176 E CB -0.335 29.317 29.700 -0.081 0.000 1.132 5176 E HN 0.652 nan 8.360 nan 0.000 0.450 5177 A N 0.700 123.478 122.820 -0.071 0.000 2.448 5177 A HA 0.306 4.626 4.320 -0.000 0.000 0.239 5177 A C -0.298 177.265 177.584 -0.036 0.000 1.080 5177 A CA -0.427 51.571 52.037 -0.065 0.000 0.779 5177 A CB -0.050 18.952 19.000 0.003 0.000 1.026 5177 A HN 0.303 nan 8.150 nan 0.000 0.499 5178 F N 0.350 120.320 119.950 0.034 0.000 2.553 5178 F HA 0.232 4.759 4.527 -0.000 0.000 0.356 5178 F C 1.404 177.221 175.800 0.029 0.000 1.142 5178 F CA 0.858 58.878 58.000 0.034 0.000 1.322 5178 F CB 0.632 39.663 39.000 0.052 0.000 1.126 5178 F HN 0.447 nan 8.300 nan 0.000 0.599 5179 T N 3.415 118.142 114.554 0.289 0.000 2.795 5179 T HA 0.240 4.590 4.350 -0.000 0.000 0.282 5179 T C -1.194 173.584 174.700 0.130 0.000 0.980 5179 T CA -0.213 61.979 62.100 0.153 0.000 1.012 5179 T CB 0.353 69.281 68.868 0.100 0.000 0.936 5179 T HN 0.359 nan 8.240 nan 0.000 0.457 5180 Y N 2.068 122.366 120.300 -0.004 0.000 2.361 5180 Y HA 0.569 5.119 4.550 0.000 0.000 0.332 5180 Y C 0.246 176.159 175.900 0.022 0.000 1.101 5180 Y CA -0.394 57.698 58.100 -0.012 0.000 1.137 5180 Y CB 1.644 40.039 38.460 -0.109 0.000 1.207 5180 Y HN 0.561 nan 8.280 nan 0.000 0.463 5181 T N 2.778 116.897 114.554 -0.725 0.000 2.881 5181 T HA 0.276 4.626 4.350 -0.000 0.000 0.290 5181 T C 0.329 174.798 174.700 -0.385 0.000 1.000 5181 T CA -0.055 61.846 62.100 -0.333 0.000 0.978 5181 T CB 0.761 69.537 68.868 -0.153 0.000 0.997 5181 T HN 0.752 nan 8.240 nan 0.000 0.443 5182 S N 2.806 118.496 115.700 -0.016 0.000 2.528 5182 S HA 0.194 4.664 4.470 -0.000 0.000 0.219 5182 S C 0.413 174.784 174.600 -0.382 0.000 0.985 5182 S CA -0.044 58.171 58.200 0.025 0.000 0.914 5182 S CB -0.132 63.157 63.200 0.149 0.000 0.776 5182 S HN 0.659 nan 8.310 nan 0.000 0.526 5183 E N 2.698 122.763 120.200 -0.226 0.000 2.052 5183 E HA 0.352 4.702 4.350 -0.000 0.000 0.283 5183 E C -0.870 175.656 176.600 -0.123 0.000 1.071 5183 E CA -0.185 56.090 56.400 -0.209 0.000 0.851 5183 E CB 0.320 29.979 29.700 -0.068 0.000 1.066 5183 E HN 0.741 nan 8.360 nan 0.000 0.396 5184 H N 1.757 120.843 119.070 0.027 0.000 2.750 5184 H HA 0.318 4.874 4.556 -0.000 0.000 0.261 5184 H C -2.744 172.676 175.328 0.153 0.000 1.387 5184 H CA -2.191 53.896 56.048 0.066 0.000 1.557 5184 H CB -0.198 29.439 29.762 -0.209 0.000 1.756 5184 H HN 0.267 nan 8.280 nan 0.000 0.580 5185 P HA 0.037 nan 4.420 nan 0.000 0.271 5185 P C -0.070 177.462 177.300 0.386 0.000 1.244 5185 P CA -0.301 62.963 63.100 0.274 0.000 0.793 5185 P CB 1.433 33.224 31.700 0.151 0.000 0.984 5186 E N -0.317 120.002 120.200 0.199 0.000 2.481 5186 E HA 0.326 4.676 4.350 -0.000 0.000 0.263 5186 E C 0.749 177.405 176.600 0.092 0.000 0.992 5186 E CA 0.729 57.178 56.400 0.082 0.000 0.938 5186 E CB -0.039 29.602 29.700 -0.098 0.000 0.933 5186 E HN 0.763 nan 8.360 nan 0.000 0.453 5187 G N 1.541 110.344 108.800 0.005 0.000 2.356 5187 G HA2 0.101 4.061 3.960 -0.000 0.000 0.266 5187 G HA3 0.101 4.061 3.960 -0.000 0.000 0.266 5187 G C -1.740 172.926 174.900 -0.390 0.000 1.312 5187 G CA -1.075 43.905 45.100 -0.199 0.000 0.922 5187 G HN 0.292 nan 8.290 nan 0.000 0.480 5188 F N 0.842 120.800 119.950 0.012 0.000 2.444 5188 F HA 0.800 5.327 4.527 0.000 0.000 0.342 5188 F C 0.095 175.748 175.800 -0.244 0.000 1.121 5188 F CA -0.444 57.573 58.000 0.027 0.000 0.997 5188 F CB 1.619 40.630 39.000 0.018 0.000 1.130 5188 F HN 0.440 nan 8.300 nan 0.000 0.454 5189 Y N 1.237 121.698 120.300 0.269 0.000 2.772 5189 Y HA 0.506 5.056 4.550 0.000 0.000 0.324 5189 Y C 0.015 176.024 175.900 0.182 0.000 1.169 5189 Y CA -1.028 57.178 58.100 0.177 0.000 1.198 5189 Y CB 1.505 40.042 38.460 0.128 0.000 1.402 5189 Y HN 0.542 nan 8.280 nan 0.000 0.577 5190 N N -0.367 118.505 118.700 0.288 0.000 2.396 5190 N HA 0.328 5.068 4.740 -0.000 0.000 0.275 5190 N C -1.960 173.740 175.510 0.317 0.000 1.218 5190 N CA -0.660 52.551 53.050 0.269 0.000 0.812 5190 N CB 2.903 41.492 38.487 0.169 0.000 1.592 5190 N HN 0.798 nan 8.380 nan 0.000 0.480 5191 W N 0.545 121.867 121.300 0.037 0.000 3.018 5191 W HA 0.398 5.058 4.660 -0.000 0.000 0.382 5191 W C 0.871 177.379 176.519 -0.017 0.000 1.161 5191 W CA -0.554 56.793 57.345 0.002 0.000 1.144 5191 W CB -0.544 28.924 29.460 0.013 0.000 1.499 5191 W HN 0.710 nan 8.180 nan 0.000 0.596 5192 H N 0.039 118.847 119.070 -0.436 0.000 2.394 5192 H HA -0.196 4.360 4.556 0.000 0.000 0.297 5192 H C 1.008 175.811 175.328 -0.876 0.000 1.113 5192 H CA 2.590 58.202 56.048 -0.727 0.000 1.277 5192 H CB 0.064 29.267 29.762 -0.932 0.000 1.370 5192 H HN 0.305 nan 8.280 nan 0.000 0.506 5193 H N -0.678 117.759 119.070 -1.055 0.000 2.529 5193 H HA 0.282 4.838 4.556 -0.000 0.000 0.277 5193 H C 1.202 176.461 175.328 -0.114 0.000 1.004 5193 H CA 0.724 56.421 56.048 -0.586 0.000 1.167 5193 H CB 0.694 30.134 29.762 -0.537 0.000 1.445 5193 H HN 0.580 nan 8.280 nan 0.000 0.554 5194 G N -0.071 108.796 108.800 0.110 0.000 2.278 5194 G HA2 0.175 4.135 3.960 -0.000 0.000 0.265 5194 G HA3 0.175 4.135 3.960 -0.000 0.000 0.265 5194 G C -1.151 173.962 174.900 0.354 0.000 1.329 5194 G CA -0.502 44.730 45.100 0.220 0.000 1.017 5194 G HN 0.405 nan 8.290 nan 0.000 0.472 5195 A N -1.068 121.909 122.820 0.261 0.000 2.407 5195 A HA 0.678 4.998 4.320 -0.000 0.000 0.248 5195 A C 0.125 177.906 177.584 0.327 0.000 1.082 5195 A CA 0.305 52.501 52.037 0.264 0.000 0.785 5195 A CB 0.779 19.874 19.000 0.158 0.000 1.020 5195 A HN 1.785 nan 8.150 nan 0.000 0.489 5196 V N 2.345 122.472 119.914 0.354 0.000 2.638 5196 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 5196 V C -0.117 176.234 176.094 0.428 0.000 1.052 5196 V CA -0.556 61.917 62.300 0.289 0.000 0.885 5196 V CB 1.564 33.462 31.823 0.126 0.000 0.999 5196 V HN 1.017 nan 8.190 nan 0.000 0.424 5197 Q N 2.658 122.658 119.800 0.334 0.000 2.256 5197 Q HA 0.499 4.839 4.340 -0.000 0.000 0.257 5197 Q C -1.989 174.106 176.000 0.158 0.000 0.936 5197 Q CA -0.662 55.227 55.803 0.142 0.000 0.903 5197 Q CB 1.781 30.577 28.738 0.095 0.000 1.263 5197 Q HN 0.732 nan 8.270 nan 0.000 0.440 5198 Y N 2.372 122.605 120.300 -0.112 0.000 2.338 5198 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 5198 Y C -1.311 174.420 175.900 -0.282 0.000 0.965 5198 Y CA -0.441 57.474 58.100 -0.309 0.000 1.208 5198 Y CB 1.543 39.730 38.460 -0.456 0.000 1.132 5198 Y HN 0.568 nan 8.280 nan 0.000 0.469 5199 S N 3.437 118.723 115.700 -0.691 0.000 2.537 5199 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 5199 S C 0.091 174.371 174.600 -0.534 0.000 1.142 5199 S CA -0.062 57.807 58.200 -0.551 0.000 0.870 5199 S CB 0.928 63.946 63.200 -0.302 0.000 1.112 5199 S HN 1.701 nan 8.310 nan 0.000 0.466 5200 G N 2.028 110.571 108.800 -0.429 0.000 2.341 5200 G HA2 0.059 4.019 3.960 -0.000 0.000 0.292 5200 G HA3 0.059 4.019 3.960 -0.000 0.000 0.292 5200 G C 1.402 176.090 174.900 -0.354 0.000 1.021 5200 G CA 1.035 45.950 45.100 -0.309 0.000 0.905 5200 G HN 2.324 nan 8.290 nan 0.000 0.508 5201 G N -1.685 106.775 108.800 -0.566 0.000 2.166 5201 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 5201 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 5201 G C 0.347 175.053 174.900 -0.323 0.000 0.986 5201 G CA 1.093 45.938 45.100 -0.425 0.000 0.683 5201 G HN 1.226 nan 8.290 nan 0.000 0.527 5202 R N -1.106 119.108 120.500 -0.477 0.000 2.686 5202 R HA 0.598 4.938 4.340 -0.000 0.000 0.283 5202 R C -1.183 175.019 176.300 -0.163 0.000 0.978 5202 R CA -0.894 55.082 56.100 -0.206 0.000 0.897 5202 R CB 1.245 31.470 30.300 -0.126 0.000 1.192 5202 R HN 0.045 nan 8.270 nan 0.000 0.457 5203 F N 1.508 121.517 119.950 0.098 0.000 2.391 5203 F HA 0.275 4.802 4.527 -0.000 0.000 0.359 5203 F C 0.834 176.612 175.800 -0.037 0.000 1.122 5203 F CA -0.220 57.806 58.000 0.043 0.000 1.120 5203 F CB 1.727 40.666 39.000 -0.101 0.000 1.142 5203 F HN 0.421 nan 8.300 nan 0.000 0.483 5204 T N 2.749 117.394 114.554 0.153 0.000 2.908 5204 T HA 0.889 5.239 4.350 -0.000 0.000 0.290 5204 T C -0.482 174.282 174.700 0.107 0.000 1.034 5204 T CA -0.765 61.392 62.100 0.095 0.000 1.010 5204 T CB 1.949 70.860 68.868 0.071 0.000 1.068 5204 T HN 0.535 nan 8.240 nan 0.000 0.481 5205 I N -1.912 118.719 120.570 0.102 0.000 3.145 5205 I HA 0.780 4.950 4.170 -0.000 0.000 0.313 5205 I C -3.209 173.004 176.117 0.160 0.000 1.122 5205 I CA -3.552 57.834 61.300 0.144 0.000 0.987 5205 I CB 1.878 39.963 38.000 0.142 0.000 1.236 5205 I HN 0.323 nan 8.210 nan 0.000 0.453 5206 P HA 0.149 nan 4.420 nan 0.000 0.272 5206 P C -1.015 176.365 177.300 0.134 0.000 1.223 5206 P CA -0.343 62.839 63.100 0.136 0.000 0.784 5206 P CB 0.478 32.254 31.700 0.126 0.000 0.923 5207 R N 1.657 122.219 120.500 0.103 0.000 2.543 5207 R HA 0.319 4.659 4.340 -0.000 0.000 0.277 5207 R C 0.888 177.232 176.300 0.073 0.000 1.074 5207 R CA 0.910 57.068 56.100 0.096 0.000 1.076 5207 R CB -0.571 29.774 30.300 0.075 0.000 0.993 5207 R HN 0.826 nan 8.270 nan 0.000 0.459 5208 G N 1.994 110.831 108.800 0.061 0.000 2.147 5208 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 5208 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 5208 G C 0.216 175.105 174.900 -0.018 0.000 1.005 5208 G CA 0.214 45.322 45.100 0.014 0.000 0.713 5208 G HN 0.479 nan 8.290 nan 0.000 0.515 5209 V N -0.563 119.358 119.914 0.010 0.000 3.013 5209 V HA 0.495 4.615 4.120 -0.000 0.000 0.238 5209 V C 1.820 177.829 176.094 -0.142 0.000 1.161 5209 V CA 1.486 63.776 62.300 -0.018 0.000 1.170 5209 V CB 0.465 32.375 31.823 0.144 0.000 0.917 5209 V HN 0.825 nan 8.190 nan 0.000 0.478 5210 G N -0.880 107.892 108.800 -0.047 0.000 2.389 5210 G HA2 0.648 4.608 3.960 -0.000 0.000 0.328 5210 G HA3 0.648 4.608 3.960 -0.000 0.000 0.328 5210 G C -0.237 174.010 174.900 -1.089 0.000 1.133 5210 G CA 0.314 45.215 45.100 -0.332 0.000 0.891 5210 G HN 0.585 nan 8.290 nan 0.000 0.485 5211 G N -0.078 107.896 108.800 -1.377 0.000 2.510 5211 G HA2 0.451 4.411 3.960 -0.000 0.000 0.277 5211 G HA3 0.451 4.411 3.960 -0.000 0.000 0.277 5211 G C -0.550 173.900 174.900 -0.750 0.000 1.223 5211 G CA -0.884 43.373 45.100 -1.404 0.000 0.887 5211 G HN 0.745 nan 8.290 nan 0.000 0.485 5212 R N 0.209 120.522 120.500 -0.311 0.000 2.494 5212 R HA 0.375 4.715 4.340 -0.000 0.000 0.291 5212 R C 1.283 177.602 176.300 0.030 0.000 0.953 5212 R CA 2.066 58.157 56.100 -0.015 0.000 1.098 5212 R CB -0.235 30.069 30.300 0.007 0.000 0.911 5212 R HN 2.121 nan 8.270 nan 0.000 0.407 5213 G N 3.408 112.292 108.800 0.139 0.000 2.234 5213 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 5213 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 5213 G C 0.389 175.463 174.900 0.290 0.000 0.997 5213 G CA 0.234 45.416 45.100 0.136 0.000 0.623 5213 G HN 0.707 nan 8.290 nan 0.000 0.514 5214 D N 1.325 121.933 120.400 0.347 0.000 2.355 5214 D HA 0.350 4.990 4.640 -0.000 0.000 0.218 5214 D C 1.799 178.467 176.300 0.614 0.000 1.004 5214 D CA 1.119 55.410 54.000 0.484 0.000 0.880 5214 D CB -0.124 40.980 40.800 0.506 0.000 0.911 5214 D HN 0.828 nan 8.370 nan 0.000 0.528 5215 S N -0.417 115.612 115.700 0.550 0.000 2.510 5215 S HA 0.453 4.923 4.470 -0.000 0.000 0.279 5215 S C 1.414 176.211 174.600 0.329 0.000 1.284 5215 S CA 0.399 58.850 58.200 0.419 0.000 1.059 5215 S CB 0.453 63.852 63.200 0.333 0.000 0.901 5215 S HN 0.219 nan 8.310 nan 0.000 0.491 5216 G N 2.316 111.285 108.800 0.281 0.000 2.253 5216 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.209 5216 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.209 5216 G C 0.276 175.313 174.900 0.228 0.000 0.997 5216 G CA -0.304 44.948 45.100 0.252 0.000 0.640 5216 G HN 0.787 nan 8.290 nan 0.000 0.496 5217 R N 1.904 122.536 120.500 0.220 0.000 2.543 5217 R HA 0.401 4.741 4.340 -0.000 0.000 0.277 5217 R C -2.306 174.086 176.300 0.152 0.000 1.074 5217 R CA -0.886 55.285 56.100 0.118 0.000 1.076 5217 R CB 0.787 31.178 30.300 0.152 0.000 0.993 5217 R HN 0.260 nan 8.270 nan 0.000 0.459 5218 P HA 0.277 nan 4.420 nan 0.000 0.282 5218 P C -0.483 176.809 177.300 -0.014 0.000 1.259 5218 P CA -0.381 62.702 63.100 -0.029 0.000 0.826 5218 P CB 1.050 32.624 31.700 -0.211 0.000 1.064 5219 I N 2.357 122.840 120.570 -0.145 0.000 2.354 5219 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 5219 I C 0.584 176.611 176.117 -0.150 0.000 0.989 5219 I CA -0.641 60.549 61.300 -0.185 0.000 1.188 5219 I CB 1.075 38.729 38.000 -0.577 0.000 1.342 5219 I HN 0.087 nan 8.210 nan 0.000 0.457 5220 M N 4.801 124.391 119.600 -0.016 0.000 2.537 5220 M HA 0.391 4.871 4.480 -0.000 0.000 0.324 5220 M C -0.567 175.832 176.300 0.165 0.000 1.187 5220 M CA -0.807 54.495 55.300 0.004 0.000 0.993 5220 M CB 1.534 34.128 32.600 -0.009 0.000 1.666 5220 M HN 0.475 nan 8.290 nan 0.000 0.461 5221 D N 0.415 120.903 120.400 0.146 0.000 2.487 5221 D HA 0.243 4.883 4.640 -0.000 0.000 0.262 5221 D C 0.196 176.518 176.300 0.037 0.000 1.130 5221 D CA -0.496 53.599 54.000 0.159 0.000 1.038 5221 D CB 0.300 41.237 40.800 0.229 0.000 1.142 5221 D HN 0.356 nan 8.370 nan 0.000 0.575 5222 N N -1.146 117.541 118.700 -0.021 0.000 2.609 5222 N HA -0.070 4.670 4.740 -0.000 0.000 0.190 5222 N C 0.744 176.261 175.510 0.013 0.000 1.157 5222 N CA 0.760 53.803 53.050 -0.011 0.000 0.918 5222 N CB -0.179 38.288 38.487 -0.034 0.000 0.978 5222 N HN 0.508 nan 8.380 nan 0.000 0.448 5223 S N -2.117 113.599 115.700 0.026 0.000 2.650 5223 S HA 0.369 4.839 4.470 -0.000 0.000 0.240 5223 S C 1.173 175.803 174.600 0.050 0.000 1.007 5223 S CA 0.129 58.349 58.200 0.033 0.000 0.984 5223 S CB 0.326 63.544 63.200 0.030 0.000 0.910 5223 S HN 0.265 nan 8.310 nan 0.000 0.509 5224 G N 1.519 110.353 108.800 0.058 0.000 2.143 5224 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 5224 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 5224 G C 0.014 174.974 174.900 0.101 0.000 0.981 5224 G CA -0.056 45.101 45.100 0.095 0.000 0.665 5224 G HN 0.618 nan 8.290 nan 0.000 0.528 5225 R N -0.749 119.774 120.500 0.038 0.000 2.536 5225 R HA 0.598 4.938 4.340 -0.000 0.000 0.279 5225 R C 0.107 176.339 176.300 -0.112 0.000 1.001 5225 R CA -0.788 55.309 56.100 -0.004 0.000 1.027 5225 R CB 1.820 32.108 30.300 -0.019 0.000 1.096 5225 R HN 0.056 nan 8.270 nan 0.000 0.502 5226 V N 2.617 122.424 119.914 -0.177 0.000 2.461 5226 V HA 0.055 4.175 4.120 -0.000 0.000 0.275 5226 V C 0.767 176.653 176.094 -0.347 0.000 1.047 5226 V CA 0.003 62.167 62.300 -0.227 0.000 0.955 5226 V CB 1.599 33.336 31.823 -0.143 0.000 0.988 5226 V HN 0.651 nan 8.190 nan 0.000 0.471 5227 V N 3.799 123.541 119.914 -0.286 0.000 3.621 5227 V HA 0.583 4.703 4.120 -0.000 0.000 0.263 5227 V C 0.594 176.552 176.094 -0.228 0.000 1.272 5227 V CA 1.164 63.239 62.300 -0.375 0.000 1.080 5227 V CB 0.546 32.126 31.823 -0.405 0.000 0.816 5227 V HN 0.999 nan 8.190 nan 0.000 0.451 5228 A N -0.480 122.260 122.820 -0.135 0.000 2.549 5228 A HA 0.683 5.003 4.320 -0.000 0.000 0.291 5228 A C -1.686 175.841 177.584 -0.096 0.000 1.034 5228 A CA -0.451 51.506 52.037 -0.134 0.000 0.655 5228 A CB 0.933 19.531 19.000 -0.671 0.000 1.299 5228 A HN 0.044 nan 8.150 nan 0.000 0.427 5229 I N 1.286 121.822 120.570 -0.057 0.000 2.418 5229 I HA 0.385 4.554 4.170 -0.000 0.000 0.287 5229 I C -0.476 175.610 176.117 -0.051 0.000 1.008 5229 I CA -1.071 60.230 61.300 0.002 0.000 1.104 5229 I CB 1.926 39.987 38.000 0.102 0.000 1.264 5229 I HN 0.394 nan 8.210 nan 0.000 0.438 5230 V N 7.220 127.128 119.914 -0.011 0.000 2.508 5230 V HA 0.106 4.226 4.120 -0.000 0.000 0.281 5230 V C 0.954 177.092 176.094 0.072 0.000 1.041 5230 V CA 0.157 62.454 62.300 -0.005 0.000 1.016 5230 V CB 1.129 33.029 31.823 0.128 0.000 0.984 5230 V HN 0.679 nan 8.190 nan 0.000 0.478 5231 L N 3.638 124.851 121.223 -0.017 0.000 2.537 5231 L HA 0.553 4.893 4.340 -0.000 0.000 0.224 5231 L C 1.117 177.962 176.870 -0.041 0.000 1.065 5231 L CA 0.873 55.751 54.840 0.063 0.000 0.860 5231 L CB 0.334 42.404 42.059 0.018 0.000 1.086 5231 L HN 0.873 nan 8.230 nan 0.000 0.482 5232 G N -1.068 107.477 108.800 -0.424 0.000 2.356 5232 G HA2 0.472 4.432 3.960 -0.000 0.000 0.281 5232 G HA3 0.472 4.432 3.960 -0.000 0.000 0.281 5232 G C -1.560 172.475 174.900 -1.442 0.000 1.246 5232 G CA 0.007 44.420 45.100 -1.145 0.000 0.889 5232 G HN 0.125 nan 8.290 nan 0.000 0.486 5233 G N -1.746 106.207 108.800 -1.411 0.000 2.660 5233 G HA2 0.792 4.752 3.960 -0.000 0.000 0.290 5233 G HA3 0.792 4.752 3.960 -0.000 0.000 0.290 5233 G C -1.242 173.527 174.900 -0.219 0.000 1.432 5233 G CA 0.462 45.175 45.100 -0.645 0.000 0.807 5233 G HN 1.881 nan 8.290 nan 0.000 0.485 5234 A N 0.668 123.448 122.820 -0.068 0.000 2.323 5234 A HA 0.597 4.917 4.320 -0.000 0.000 0.305 5234 A C -0.575 177.045 177.584 0.060 0.000 1.275 5234 A CA -0.507 51.528 52.037 -0.003 0.000 0.804 5234 A CB 1.061 20.042 19.000 -0.033 0.000 1.152 5234 A HN 0.672 nan 8.150 nan 0.000 0.487 5235 D N 2.420 122.881 120.400 0.102 0.000 2.389 5235 D HA 0.045 4.685 4.640 -0.000 0.000 0.263 5235 D C 0.242 176.579 176.300 0.063 0.000 1.255 5235 D CA 0.683 54.746 54.000 0.105 0.000 0.914 5235 D CB 0.453 41.324 40.800 0.118 0.000 1.116 5235 D HN 0.560 nan 8.370 nan 0.000 0.502 5236 E N 2.760 122.993 120.200 0.055 0.000 2.542 5236 E HA 0.302 4.652 4.350 -0.000 0.000 0.224 5236 E C 1.364 177.986 176.600 0.037 0.000 1.110 5236 E CA -0.112 56.309 56.400 0.036 0.000 1.350 5236 E CB 0.235 29.952 29.700 0.027 0.000 1.302 5236 E HN 0.799 nan 8.360 nan 0.000 0.435 5237 G N 1.465 110.290 108.800 0.042 0.000 4.825 5237 G HA2 -0.513 3.447 3.960 -0.000 0.000 0.224 5237 G HA3 -0.513 3.447 3.960 -0.000 0.000 0.224 5237 G C 1.507 176.432 174.900 0.041 0.000 1.356 5237 G CA 1.392 46.514 45.100 0.038 0.000 0.966 5237 G HN 0.479 nan 8.290 nan 0.000 0.690 5238 T N -1.418 113.160 114.554 0.039 0.000 2.894 5238 T HA 0.425 4.775 4.350 -0.000 0.000 0.258 5238 T C 1.313 176.046 174.700 0.055 0.000 1.043 5238 T CA 1.429 63.554 62.100 0.042 0.000 1.141 5238 T CB 0.217 69.106 68.868 0.035 0.000 0.873 5238 T HN 0.689 nan 8.240 nan 0.000 0.449 5239 R N 0.116 120.651 120.500 0.059 0.000 2.888 5239 R HA 0.595 4.935 4.340 -0.000 0.000 0.264 5239 R C -1.253 175.096 176.300 0.083 0.000 1.045 5239 R CA -0.665 55.480 56.100 0.075 0.000 0.962 5239 R CB 1.895 32.236 30.300 0.069 0.000 1.210 5239 R HN 0.052 nan 8.270 nan 0.000 0.479 5240 T N 1.174 115.792 114.554 0.107 0.000 2.772 5240 T HA 0.415 4.765 4.350 -0.000 0.000 0.288 5240 T C -0.475 174.279 174.700 0.090 0.000 0.994 5240 T CA -0.467 61.709 62.100 0.127 0.000 0.951 5240 T CB 1.363 70.362 68.868 0.218 0.000 0.933 5240 T HN 0.617 nan 8.240 nan 0.000 0.447 5241 A N 4.514 127.363 122.820 0.048 0.000 2.328 5241 A HA 0.701 5.021 4.320 -0.000 0.000 0.284 5241 A C -0.037 177.525 177.584 -0.036 0.000 1.160 5241 A CA -0.575 51.469 52.037 0.012 0.000 0.818 5241 A CB 0.141 19.139 19.000 -0.004 0.000 1.087 5241 A HN 0.858 nan 8.150 nan 0.000 0.504 5242 L N 1.800 122.997 121.223 -0.044 0.000 2.357 5242 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 5242 L C 0.822 177.615 176.870 -0.128 0.000 1.080 5242 L CA -0.438 54.315 54.840 -0.145 0.000 0.803 5242 L CB 1.698 43.651 42.059 -0.177 0.000 1.174 5242 L HN 0.675 nan 8.230 nan 0.000 0.443 5243 S N 2.385 117.954 115.700 -0.218 0.000 2.438 5243 S HA 0.624 5.094 4.470 -0.000 0.000 0.293 5243 S C -0.529 173.986 174.600 -0.141 0.000 1.141 5243 S CA -0.658 57.445 58.200 -0.162 0.000 1.080 5243 S CB 0.566 63.641 63.200 -0.207 0.000 0.978 5243 S HN 0.428 nan 8.310 nan 0.000 0.479 5244 V N 2.690 122.553 119.914 -0.085 0.000 3.078 5244 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 5244 V C -0.764 175.266 176.094 -0.107 0.000 1.138 5244 V CA -0.881 61.359 62.300 -0.100 0.000 1.007 5244 V CB 1.673 33.433 31.823 -0.106 0.000 1.045 5244 V HN 0.506 nan 8.190 nan 0.000 0.432 5245 V N 2.847 122.666 119.914 -0.158 0.000 2.435 5245 V HA 0.811 4.931 4.120 -0.000 0.000 0.290 5245 V C 0.514 176.346 176.094 -0.437 0.000 1.030 5245 V CA 0.623 62.733 62.300 -0.316 0.000 0.881 5245 V CB 1.541 33.165 31.823 -0.332 0.000 0.983 5245 V HN 1.352 nan 8.190 nan 0.000 0.445 5246 T N 0.679 114.881 114.554 -0.587 0.000 2.804 5246 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 5246 T C -1.353 172.836 174.700 -0.852 0.000 1.099 5246 T CA -0.748 61.128 62.100 -0.373 0.000 1.011 5246 T CB 2.152 71.052 68.868 0.054 0.000 1.291 5246 T HN 0.496 nan 8.240 nan 0.000 0.523 5247 W N 1.537 122.791 121.300 -0.077 0.000 3.022 5247 W HA 0.394 5.054 4.660 -0.000 0.000 0.335 5247 W C -0.009 176.548 176.519 0.063 0.000 1.133 5247 W CA -0.834 56.426 57.345 -0.143 0.000 1.219 5247 W CB 2.116 31.337 29.460 -0.399 0.000 1.409 5247 W HN 1.053 nan 8.180 nan 0.000 0.507 5248 N N -0.445 118.362 118.700 0.178 0.000 2.431 5248 N HA 0.203 4.943 4.740 -0.000 0.000 0.289 5248 N C 0.677 176.269 175.510 0.137 0.000 1.277 5248 N CA -0.551 52.578 53.050 0.132 0.000 0.972 5248 N CB 0.780 39.303 38.487 0.060 0.000 1.143 5248 N HN 0.091 nan 8.380 nan 0.000 0.578 5249 S N -0.187 115.559 115.700 0.076 0.000 2.383 5249 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 5249 S C 1.320 175.954 174.600 0.057 0.000 1.030 5249 S CA 1.060 59.295 58.200 0.059 0.000 1.002 5249 S CB -0.187 63.030 63.200 0.028 0.000 0.829 5249 S HN 0.473 nan 8.310 nan 0.000 0.467 5250 K N 0.424 120.855 120.400 0.051 0.000 2.487 5250 K HA 0.182 4.502 4.320 -0.000 0.000 0.192 5250 K C 1.331 177.958 176.600 0.044 0.000 1.027 5250 K CA 0.674 56.983 56.287 0.038 0.000 1.054 5250 K CB -0.410 32.107 32.500 0.028 0.000 0.824 5250 K HN 0.473 nan 8.250 nan 0.000 0.510 5251 G N 2.104 110.953 108.800 0.082 0.000 2.132 5251 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 5251 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 5251 G C -0.025 174.978 174.900 0.172 0.000 0.989 5251 G CA 0.351 45.504 45.100 0.089 0.000 0.676 5251 G HN 0.307 nan 8.290 nan 0.000 0.522 5252 K N 1.735 122.211 120.400 0.126 0.000 2.276 5252 K HA 0.571 4.891 4.320 -0.000 0.000 0.283 5252 K C 0.838 177.391 176.600 -0.078 0.000 1.044 5252 K CA 0.101 56.414 56.287 0.044 0.000 0.944 5252 K CB 0.369 32.869 32.500 0.000 0.000 1.012 5252 K HN 0.107 nan 8.250 nan 0.000 0.472 5253 T N 4.775 119.137 114.554 -0.320 0.000 2.930 5253 T HA 0.319 4.669 4.350 -0.000 0.000 0.306 5253 T C 0.296 174.547 174.700 -0.749 0.000 1.045 5253 T CA -0.106 61.436 62.100 -0.931 0.000 1.134 5253 T CB 0.038 68.124 68.868 -1.303 0.000 0.961 5253 T HN 0.460 nan 8.240 nan 0.000 0.545 5254 I N 1.872 122.038 120.570 -0.675 0.000 2.686 5254 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 5254 I C -0.271 175.744 176.117 -0.170 0.000 1.114 5254 I CA -0.987 60.166 61.300 -0.245 0.000 1.038 5254 I CB 2.538 40.438 38.000 -0.166 0.000 1.238 5254 I HN 0.462 nan 8.210 nan 0.000 0.420 5255 K N 3.894 124.318 120.400 0.041 0.000 2.502 5255 K HA 0.544 4.864 4.320 -0.000 0.000 0.254 5255 K C -1.385 175.210 176.600 -0.009 0.000 0.947 5255 K CA -0.273 56.027 56.287 0.021 0.000 0.834 5255 K CB 1.710 34.267 32.500 0.094 0.000 1.112 5255 K HN 0.623 nan 8.250 nan 0.000 0.427 5256 T N 2.839 117.377 114.554 -0.026 0.000 2.771 5256 T HA 0.335 4.685 4.350 -0.000 0.000 0.281 5256 T C -0.896 173.782 174.700 -0.037 0.000 0.982 5256 T CA -0.403 61.685 62.100 -0.019 0.000 0.978 5256 T CB 1.472 70.344 68.868 0.007 0.000 0.930 5256 T HN 0.497 nan 8.240 nan 0.000 0.447 5257 T N 5.295 119.821 114.554 -0.046 0.000 2.890 5257 T HA 0.480 4.830 4.350 -0.000 0.000 0.295 5257 T C -2.469 172.195 174.700 -0.060 0.000 0.993 5257 T CA -1.144 60.916 62.100 -0.066 0.000 0.979 5257 T CB 1.386 70.208 68.868 -0.077 0.000 0.967 5257 T HN 0.276 nan 8.240 nan 0.000 0.441 5258 P HA 0.245 nan 4.420 nan 0.000 0.274 5258 P C -0.013 177.255 177.300 -0.053 0.000 1.231 5258 P CA -0.680 62.389 63.100 -0.052 0.000 0.790 5258 P CB 0.653 32.323 31.700 -0.050 0.000 0.951 5259 E N 0.825 121.001 120.200 -0.040 0.000 2.392 5259 E HA 0.248 4.598 4.350 -0.000 0.000 0.264 5259 E C 0.790 177.370 176.600 -0.032 0.000 1.024 5259 E CA 0.673 57.051 56.400 -0.036 0.000 0.903 5259 E CB -0.174 29.509 29.700 -0.027 0.000 0.963 5259 E HN 0.750 nan 8.360 nan 0.000 0.432 5260 G N 3.196 111.977 108.800 -0.032 0.000 2.157 5260 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 5260 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 5260 G C 0.318 175.197 174.900 -0.035 0.000 0.982 5260 G CA 0.255 45.342 45.100 -0.022 0.000 0.650 5260 G HN 0.595 nan 8.290 nan 0.000 0.527 5261 T N 0.898 115.411 114.554 -0.068 0.000 2.888 5261 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 5261 T C 0.109 174.736 174.700 -0.122 0.000 1.001 5261 T CA 0.625 62.654 62.100 -0.120 0.000 1.147 5261 T CB 1.441 70.215 68.868 -0.155 0.000 0.931 5261 T HN 0.394 nan 8.240 nan 0.000 0.541 5262 E N 2.614 122.725 120.200 -0.148 0.000 2.165 5262 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 5262 E C -0.647 175.810 176.600 -0.238 0.000 0.889 5262 E CA -0.546 55.796 56.400 -0.098 0.000 0.756 5262 E CB 0.852 30.589 29.700 0.062 0.000 1.131 5262 E HN 0.561 nan 8.360 nan 0.000 0.411 5263 E N 4.551 124.608 120.200 -0.239 0.000 2.081 5263 E HA -0.003 4.347 4.350 -0.000 0.000 0.270 5263 E C -0.202 176.393 176.600 -0.007 0.000 1.180 5263 E CA -0.296 55.880 56.400 -0.374 0.000 0.926 5263 E CB 0.364 29.559 29.700 -0.841 0.000 1.035 5263 E HN 0.359 nan 8.360 nan 0.000 0.418 5264 W N 0.000 121.374 121.300 0.123 0.000 2.388 5264 W HA 0.000 4.660 4.660 0.000 0.000 0.303 5264 W CA 0.000 57.456 57.345 0.185 0.000 1.226 5264 W CB 0.000 29.579 29.460 0.199 0.000 1.126 5264 W HN 0.000 nan 8.180 nan 0.000 0.535