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 1sql_1_M DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR NTS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 175.007 174.900 0.178 0.000 0.946 1 G CA 0.000 45.238 45.100 0.230 0.000 0.502 2 D N 0.370 120.826 120.400 0.093 0.000 2.371 2 D HA 0.502 5.142 4.640 0.000 0.000 0.242 2 D C 0.374 176.627 176.300 -0.078 0.000 1.218 2 D CA 0.373 54.374 54.000 0.002 0.000 0.945 2 D CB 1.121 41.923 40.800 0.003 0.000 1.137 2 D HN 0.700 nan 8.370 nan 0.000 0.464 3 K N -1.017 119.288 120.400 -0.158 0.000 2.597 3 K HA 0.492 4.812 4.320 0.000 0.000 0.282 3 K C -1.445 175.054 176.600 -0.169 0.000 0.975 3 K CA -0.858 55.282 56.287 -0.246 0.000 0.867 3 K CB 0.863 32.999 32.500 -0.607 0.000 1.465 3 K HN 0.204 nan 8.250 nan 0.000 0.417 4 L N 2.095 123.233 121.223 -0.141 0.000 2.307 4 L HA 0.477 4.817 4.340 0.000 0.000 0.282 4 L C -0.429 176.385 176.870 -0.094 0.000 1.051 4 L CA -1.218 53.580 54.840 -0.071 0.000 0.804 4 L CB 1.067 43.104 42.059 -0.036 0.000 1.197 4 L HN 0.467 nan 8.230 nan 0.000 0.431 5 I N 4.632 125.161 120.570 -0.069 0.000 2.406 5 I HA 0.358 4.528 4.170 0.000 0.000 0.290 5 I C -0.554 175.525 176.117 -0.063 0.000 0.999 5 I CA -0.546 60.704 61.300 -0.083 0.000 1.124 5 I CB 1.691 39.633 38.000 -0.096 0.000 1.289 5 I HN 0.388 nan 8.210 nan 0.000 0.441 6 L N 6.381 127.582 121.223 -0.036 0.000 2.318 6 L HA 0.410 4.750 4.340 0.000 0.000 0.277 6 L C -0.080 176.777 176.870 -0.022 0.000 1.008 6 L CA -0.323 54.510 54.840 -0.011 0.000 0.846 6 L CB 1.200 43.302 42.059 0.072 0.000 1.220 6 L HN 0.401 nan 8.230 nan 0.000 0.423 7 K N 1.954 122.324 120.400 -0.050 0.000 2.206 7 K HA 0.691 5.011 4.320 0.000 0.000 0.264 7 K C 0.783 177.343 176.600 -0.066 0.000 0.967 7 K CA 0.078 56.332 56.287 -0.055 0.000 0.844 7 K CB 1.492 33.955 32.500 -0.061 0.000 1.099 7 K HN 0.593 nan 8.250 nan 0.000 0.441 8 G N 4.057 112.811 108.800 -0.077 0.000 2.323 8 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 8 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 8 G C -0.240 174.577 174.900 -0.138 0.000 1.040 8 G CA 0.405 45.443 45.100 -0.103 0.000 0.942 8 G HN 0.503 nan 8.290 nan 0.000 0.506 9 L N -0.389 120.736 121.223 -0.164 0.000 2.462 9 L HA 0.279 4.619 4.340 0.000 0.000 0.272 9 L C 0.921 177.467 176.870 -0.541 0.000 1.166 9 L CA 0.319 54.952 54.840 -0.346 0.000 0.880 9 L CB 0.547 42.401 42.059 -0.342 0.000 1.142 9 L HN 0.108 nan 8.230 nan 0.000 0.473 10 K N 4.291 124.361 120.400 -0.550 0.000 2.265 10 K HA 0.582 4.902 4.320 0.000 0.000 0.267 10 K C -1.271 175.083 176.600 -0.410 0.000 0.994 10 K CA -0.423 55.650 56.287 -0.357 0.000 0.860 10 K CB 1.327 33.742 32.500 -0.142 0.000 1.099 10 K HN 0.195 nan 8.250 nan 0.000 0.448 11 F N 1.444 121.474 119.950 0.133 0.000 2.565 11 F HA 0.274 4.801 4.527 0.000 0.000 0.313 11 F C -0.395 175.542 175.800 0.227 0.000 1.091 11 F CA -1.151 56.941 58.000 0.154 0.000 0.915 11 F CB 0.943 39.994 39.000 0.086 0.000 1.208 11 F HN 0.362 nan 8.300 nan 0.000 0.453 12 Y N 1.125 121.607 120.300 0.303 0.000 2.320 12 Y HA 0.691 5.241 4.550 0.000 0.000 0.334 12 Y C 0.126 176.099 175.900 0.122 0.000 1.055 12 Y CA -0.303 57.892 58.100 0.159 0.000 1.143 12 Y CB 1.074 39.552 38.460 0.029 0.000 1.193 12 Y HN 0.693 nan 8.280 nan 0.000 0.477 13 G N 3.201 111.959 108.800 -0.069 0.000 2.727 13 G HA2 0.408 4.368 3.960 0.000 0.000 0.289 13 G HA3 0.408 4.368 3.960 0.000 0.000 0.289 13 G C -1.559 173.084 174.900 -0.427 0.000 1.418 13 G CA -0.802 44.227 45.100 -0.118 0.000 0.818 13 G HN 0.429 nan 8.290 nan 0.000 0.486 14 F N 0.607 120.451 119.950 -0.177 0.000 2.805 14 F HA 0.352 4.879 4.527 0.000 0.000 0.317 14 F C 0.897 176.647 175.800 -0.083 0.000 1.146 14 F CA -0.848 57.114 58.000 -0.062 0.000 1.265 14 F CB -0.101 38.877 39.000 -0.038 0.000 0.992 14 F HN 0.178 nan 8.300 nan 0.000 0.511 15 H N 0.847 120.060 119.070 0.238 0.000 2.757 15 H HA 0.611 5.167 4.556 0.000 0.000 0.370 15 H C 0.806 176.269 175.328 0.226 0.000 1.172 15 H CA 0.601 56.736 56.048 0.145 0.000 1.426 15 H CB 0.955 30.663 29.762 -0.090 0.000 1.438 15 H HN 0.407 nan 8.280 nan 0.000 0.612 16 G N -1.221 107.741 108.800 0.270 0.000 2.321 16 G HA2 0.236 4.196 3.960 0.000 0.000 0.339 16 G HA3 0.236 4.196 3.960 0.000 0.000 0.339 16 G C 0.132 175.106 174.900 0.123 0.000 1.518 16 G CA -0.084 45.126 45.100 0.183 0.000 0.994 16 G HN 0.658 nan 8.290 nan 0.000 0.668 17 A N 0.308 123.183 122.820 0.091 0.000 1.943 17 A HA 0.460 4.780 4.320 0.000 0.000 0.213 17 A C 1.319 178.938 177.584 0.059 0.000 1.181 17 A CA 0.849 52.926 52.037 0.067 0.000 0.653 17 A CB -0.132 18.901 19.000 0.054 0.000 0.833 17 A HN 0.798 nan 8.150 nan 0.000 0.451 18 I N 0.528 121.133 120.570 0.059 0.000 2.648 18 I HA 0.097 4.267 4.170 0.000 0.000 0.284 18 I C 1.751 177.903 176.117 0.059 0.000 1.153 18 I CA 0.331 61.661 61.300 0.050 0.000 1.426 18 I CB 0.382 38.409 38.000 0.044 0.000 1.381 18 I HN 0.271 nan 8.210 nan 0.000 0.571 19 A N 5.538 128.388 122.820 0.050 0.000 1.933 19 A HA -0.146 4.174 4.320 0.000 0.000 0.218 19 A C 1.866 179.488 177.584 0.063 0.000 1.175 19 A CA 1.192 53.261 52.037 0.053 0.000 0.628 19 A CB -0.363 18.661 19.000 0.040 0.000 0.814 19 A HN 0.743 nan 8.150 nan 0.000 0.444 20 E N 0.180 120.414 120.200 0.057 0.000 2.265 20 E HA -0.123 4.227 4.350 0.000 0.000 0.196 20 E C 1.806 178.455 176.600 0.083 0.000 0.996 20 E CA 1.210 57.648 56.400 0.063 0.000 0.832 20 E CB -0.156 29.573 29.700 0.048 0.000 0.756 20 E HN 0.768 nan 8.360 nan 0.000 0.491 21 E N -0.070 120.180 120.200 0.082 0.000 2.158 21 E HA -0.058 4.292 4.350 0.000 0.000 0.191 21 E C 2.014 178.712 176.600 0.162 0.000 0.982 21 E CA 0.271 56.727 56.400 0.093 0.000 0.823 21 E CB 0.019 29.766 29.700 0.078 0.000 0.766 21 E HN 0.072 nan 8.360 nan 0.000 0.468 22 R N 0.823 121.421 120.500 0.162 0.000 2.148 22 R HA -0.112 4.228 4.340 0.000 0.000 0.227 22 R C 2.366 178.823 176.300 0.261 0.000 1.103 22 R CA 1.807 58.029 56.100 0.203 0.000 0.983 22 R CB -0.069 30.299 30.300 0.114 0.000 0.874 22 R HN 0.241 nan 8.270 nan 0.000 0.451 23 T N -2.105 112.572 114.554 0.205 0.000 2.939 23 T HA 0.045 4.395 4.350 0.000 0.000 0.254 23 T C 2.029 176.930 174.700 0.335 0.000 1.041 23 T CA 0.319 62.536 62.100 0.196 0.000 1.142 23 T CB -0.171 68.760 68.868 0.106 0.000 0.874 23 T HN 0.137 nan 8.240 nan 0.000 0.452 24 L N 1.087 122.474 121.223 0.273 0.000 2.095 24 L HA 0.335 4.675 4.340 0.000 0.000 0.204 24 L C 1.788 178.823 176.870 0.275 0.000 1.080 24 L CA 0.813 55.803 54.840 0.250 0.000 0.759 24 L CB -1.137 41.004 42.059 0.136 0.000 0.914 24 L HN 0.773 nan 8.230 nan 0.000 0.439 25 G N 0.134 109.002 108.800 0.113 0.000 2.760 25 G HA2 -0.148 3.812 3.960 0.000 0.000 0.246 25 G HA3 -0.148 3.812 3.960 0.000 0.000 0.246 25 G C -0.778 173.802 174.900 -0.534 0.000 1.359 25 G CA 0.007 44.842 45.100 -0.441 0.000 0.861 25 G HN 0.539 nan 8.290 nan 0.000 0.541 26 Q N -2.299 116.725 119.800 -1.293 0.000 2.943 26 Q HA 0.577 4.917 4.340 0.000 0.000 0.305 26 Q C -0.860 174.373 176.000 -1.279 0.000 0.873 26 Q CA -1.256 53.894 55.803 -1.088 0.000 0.773 26 Q CB 0.367 28.710 28.738 -0.657 0.000 1.501 26 Q HN 0.772 nan 8.270 nan 0.000 0.442 27 M N 1.064 120.219 119.600 -0.742 0.000 2.250 27 M HA 0.512 4.992 4.480 0.000 0.000 0.344 27 M C -1.038 174.896 176.300 -0.609 0.000 1.150 27 M CA 0.139 55.186 55.300 -0.423 0.000 1.147 27 M CB -0.129 32.381 32.600 -0.151 0.000 1.498 27 M HN 0.598 nan 8.290 nan 0.000 0.461 28 F N 1.641 121.540 119.950 -0.084 0.000 2.551 28 F HA 0.577 5.104 4.527 0.000 0.000 0.316 28 F C -0.399 175.358 175.800 -0.072 0.000 1.089 28 F CA -0.675 57.298 58.000 -0.046 0.000 0.915 28 F CB 1.437 40.455 39.000 0.030 0.000 1.186 28 F HN 0.309 nan 8.300 nan 0.000 0.456 29 L N 3.444 124.697 121.223 0.050 0.000 2.307 29 L HA 0.762 5.102 4.340 0.000 0.000 0.284 29 L C -1.066 175.770 176.870 -0.056 0.000 1.023 29 L CA -0.888 53.904 54.840 -0.080 0.000 0.810 29 L CB 1.726 43.655 42.059 -0.216 0.000 1.231 29 L HN 0.328 nan 8.230 nan 0.000 0.423 30 V N 1.765 121.640 119.914 -0.064 0.000 2.588 30 V HA 0.460 4.580 4.120 0.000 0.000 0.304 30 V C -1.091 174.982 176.094 -0.034 0.000 1.042 30 V CA -0.772 61.519 62.300 -0.014 0.000 0.877 30 V CB 2.235 34.112 31.823 0.090 0.000 0.996 30 V HN 0.575 nan 8.190 nan 0.000 0.425 31 D N 4.011 124.398 120.400 -0.021 0.000 2.505 31 D HA 0.635 5.275 4.640 0.000 0.000 0.249 31 D C -0.876 175.435 176.300 0.019 0.000 1.082 31 D CA -0.211 53.781 54.000 -0.014 0.000 0.839 31 D CB 2.236 43.022 40.800 -0.023 0.000 1.317 31 D HN 0.196 nan 8.370 nan 0.000 0.497 32 I N 1.921 122.504 120.570 0.021 0.000 2.499 32 I HA 0.265 4.435 4.170 0.000 0.000 0.288 32 I C -0.757 175.358 176.117 -0.005 0.000 1.048 32 I CA -0.642 60.678 61.300 0.033 0.000 1.062 32 I CB 1.937 39.968 38.000 0.053 0.000 1.238 32 I HN 0.135 nan 8.210 nan 0.000 0.426 33 D N 5.179 125.577 120.400 -0.004 0.000 2.308 33 D HA 0.645 5.285 4.640 0.000 0.000 0.242 33 D C -0.237 176.023 176.300 -0.068 0.000 1.059 33 D CA -0.125 53.792 54.000 -0.138 0.000 0.830 33 D CB 2.247 42.880 40.800 -0.279 0.000 1.161 33 D HN 0.597 nan 8.370 nan 0.000 0.494 34 A N 3.073 125.821 122.820 -0.120 0.000 2.310 34 A HA 0.333 4.653 4.320 0.000 0.000 0.304 34 A C -0.742 176.842 177.584 0.000 0.000 1.231 34 A CA -0.827 51.220 52.037 0.016 0.000 0.799 34 A CB 0.665 19.654 19.000 -0.017 0.000 1.162 34 A HN 0.491 nan 8.150 nan 0.000 0.486 35 W N 2.869 124.190 121.300 0.034 0.000 2.419 35 W HA 0.437 5.097 4.660 0.000 0.000 0.312 35 W C -0.331 176.197 176.519 0.013 0.000 1.323 35 W CA 0.318 57.690 57.345 0.045 0.000 1.293 35 W CB 1.419 30.934 29.460 0.092 0.000 1.324 35 W HN 0.533 nan 8.180 nan 0.000 0.512 36 V N 4.035 124.045 119.914 0.160 0.000 2.950 36 V HA 0.151 4.271 4.120 0.000 0.000 0.295 36 V C -0.401 175.725 176.094 0.054 0.000 1.297 36 V CA -0.553 61.797 62.300 0.083 0.000 0.962 36 V CB 1.993 33.822 31.823 0.010 0.000 1.081 36 V HN 0.397 nan 8.190 nan 0.000 0.432 37 S N 5.494 121.226 115.700 0.053 0.000 2.525 37 S HA 0.342 4.812 4.470 0.000 0.000 0.285 37 S C 0.604 175.212 174.600 0.014 0.000 1.283 37 S CA -0.027 58.197 58.200 0.040 0.000 1.072 37 S CB 0.193 63.418 63.200 0.042 0.000 0.867 37 S HN 0.698 nan 8.310 nan 0.000 0.492 38 L N 4.246 125.474 121.223 0.008 0.000 2.766 38 L HA 0.265 4.605 4.340 0.000 0.000 0.242 38 L C 2.010 178.879 176.870 -0.001 0.000 1.136 38 L CA -0.209 54.628 54.840 -0.005 0.000 0.933 38 L CB -0.170 41.881 42.059 -0.013 0.000 1.241 38 L HN 0.522 nan 8.230 nan 0.000 0.522 39 K N 1.616 122.021 120.400 0.008 0.000 2.032 39 K HA -0.230 4.090 4.320 0.000 0.000 0.209 39 K C 2.045 178.649 176.600 0.007 0.000 1.048 39 K CA 1.685 57.978 56.287 0.009 0.000 0.927 39 K CB 0.021 32.531 32.500 0.016 0.000 0.712 39 K HN -0.055 nan 8.250 nan 0.000 0.441 40 K N 0.327 120.732 120.400 0.008 0.000 1.977 40 K HA -0.074 4.246 4.320 0.000 0.000 0.218 40 K C 1.876 178.477 176.600 0.001 0.000 1.051 40 K CA 2.152 58.444 56.287 0.007 0.000 0.953 40 K CB -1.083 31.424 32.500 0.011 0.000 0.727 40 K HN 0.164 nan 8.250 nan 0.000 0.445 41 A N -0.068 122.748 122.820 -0.005 0.000 1.986 41 A HA -0.086 4.234 4.320 0.000 0.000 0.220 41 A C 2.368 179.945 177.584 -0.012 0.000 1.171 41 A CA 2.085 54.114 52.037 -0.014 0.000 0.640 41 A CB -1.379 17.604 19.000 -0.027 0.000 0.811 41 A HN 0.562 nan 8.150 nan 0.000 0.451 42 G N -1.039 107.756 108.800 -0.008 0.000 2.509 42 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 42 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 42 G C 1.325 176.223 174.900 -0.003 0.000 1.124 42 G CA 0.884 45.980 45.100 -0.006 0.000 0.776 42 G HN 0.688 nan 8.290 nan 0.000 0.547 43 E N 0.036 120.236 120.200 -0.001 0.000 2.340 43 E HA 0.006 4.356 4.350 0.000 0.000 0.198 43 E C 2.550 179.150 176.600 -0.000 0.000 0.961 43 E CA 0.679 57.079 56.400 0.001 0.000 0.905 43 E CB 0.354 30.056 29.700 0.004 0.000 0.884 43 E HN 0.513 nan 8.360 nan 0.000 0.491 44 S N 0.319 116.018 115.700 -0.001 0.000 2.470 44 S HA -0.037 4.433 4.470 0.000 0.000 0.222 44 S C 0.763 175.360 174.600 -0.005 0.000 1.024 44 S CA 0.566 58.765 58.200 -0.002 0.000 0.931 44 S CB 0.234 63.434 63.200 -0.000 0.000 0.791 44 S HN 0.139 nan 8.310 nan 0.000 0.513 45 D N 1.015 121.410 120.400 -0.009 0.000 2.772 45 D HA -0.190 4.450 4.640 0.000 0.000 0.233 45 D C -0.615 175.675 176.300 -0.016 0.000 1.143 45 D CA 0.836 54.829 54.000 -0.013 0.000 0.700 45 D CB -1.900 38.894 40.800 -0.009 0.000 1.076 45 D HN 0.619 nan 8.370 nan 0.000 0.430 46 N N 0.228 118.918 118.700 -0.017 0.000 2.442 46 N HA 0.260 5.000 4.740 0.000 0.000 0.274 46 N C 1.010 176.504 175.510 -0.028 0.000 1.002 46 N CA -0.772 52.267 53.050 -0.018 0.000 0.910 46 N CB 0.927 39.409 38.487 -0.008 0.000 1.244 46 N HN 0.147 nan 8.380 nan 0.000 0.492 47 L N 2.379 123.578 121.223 -0.040 0.000 2.151 47 L HA -0.224 4.116 4.340 0.000 0.000 0.215 47 L C 1.316 178.159 176.870 -0.044 0.000 1.084 47 L CA 1.683 56.487 54.840 -0.060 0.000 0.764 47 L CB 0.007 42.026 42.059 -0.067 0.000 0.891 47 L HN 0.722 nan 8.230 nan 0.000 0.435 48 E N -0.692 119.497 120.200 -0.019 0.000 2.268 48 E HA -0.198 4.152 4.350 0.000 0.000 0.195 48 E C 1.164 177.767 176.600 0.006 0.000 0.995 48 E CA 0.894 57.295 56.400 0.002 0.000 0.836 48 E CB -0.017 29.691 29.700 0.013 0.000 0.763 48 E HN 0.544 nan 8.360 nan 0.000 0.491 49 D N 0.177 120.574 120.400 -0.005 0.000 2.349 49 D HA -0.010 4.630 4.640 0.000 0.000 0.224 49 D C 0.744 177.033 176.300 -0.018 0.000 1.029 49 D CA 0.643 54.642 54.000 -0.001 0.000 0.879 49 D CB 0.461 41.260 40.800 -0.001 0.000 0.906 49 D HN 0.035 nan 8.370 nan 0.000 0.528 50 T N -0.945 113.585 114.554 -0.040 0.000 2.693 50 T HA 0.586 4.936 4.350 0.000 0.000 0.278 50 T C -1.210 173.433 174.700 -0.095 0.000 0.994 50 T CA -0.688 61.370 62.100 -0.069 0.000 1.033 50 T CB 1.203 70.020 68.868 -0.084 0.000 1.342 50 T HN -0.221 nan 8.240 nan 0.000 0.538 51 I N 2.367 122.845 120.570 -0.154 0.000 2.355 51 I HA 0.327 4.497 4.170 0.000 0.000 0.288 51 I C 0.383 176.340 176.117 -0.266 0.000 0.999 51 I CA -0.693 60.464 61.300 -0.238 0.000 1.163 51 I CB 1.803 39.550 38.000 -0.421 0.000 1.316 51 I HN 0.555 nan 8.210 nan 0.000 0.454 52 S N 5.590 121.151 115.700 -0.232 0.000 2.546 52 S HA -0.040 4.430 4.470 0.000 0.000 0.290 52 S C 1.169 175.638 174.600 -0.219 0.000 1.262 52 S CA -0.051 57.973 58.200 -0.294 0.000 1.083 52 S CB 0.117 63.210 63.200 -0.178 0.000 0.859 52 S HN 0.530 nan 8.310 nan 0.000 0.495 53 Y N 3.290 123.549 120.300 -0.069 0.000 2.569 53 Y HA 0.035 4.585 4.550 -0.000 0.000 0.293 53 Y C 1.520 177.446 175.900 0.044 0.000 1.144 53 Y CA 0.306 58.381 58.100 -0.042 0.000 1.321 53 Y CB -0.562 37.877 38.460 -0.036 0.000 0.982 53 Y HN 0.433 nan 8.280 nan 0.000 0.558 54 V N 0.726 120.830 119.914 0.316 0.000 2.591 54 V HA -0.193 3.927 4.120 0.000 0.000 0.249 54 V C 1.707 177.969 176.094 0.281 0.000 1.053 54 V CA 1.795 64.281 62.300 0.311 0.000 1.068 54 V CB -0.417 31.517 31.823 0.186 0.000 0.689 54 V HN 0.379 nan 8.190 nan 0.000 0.462 55 D N 0.343 120.851 120.400 0.179 0.000 2.149 55 D HA -0.066 4.575 4.640 0.000 0.000 0.201 55 D C 2.167 178.624 176.300 0.262 0.000 0.972 55 D CA 1.002 55.144 54.000 0.237 0.000 0.835 55 D CB -0.014 40.968 40.800 0.304 0.000 0.966 55 D HN 0.284 nan 8.370 nan 0.000 0.476 56 I N 0.512 121.163 120.570 0.136 0.000 2.252 56 I HA -0.202 3.968 4.170 0.000 0.000 0.245 56 I C 2.336 178.569 176.117 0.194 0.000 1.102 56 I CA 0.657 62.034 61.300 0.127 0.000 1.385 56 I CB -1.120 36.893 38.000 0.021 0.000 1.064 56 I HN -0.060 nan 8.210 nan 0.000 0.414 57 F N 2.292 122.320 119.950 0.130 0.000 2.069 57 F HA -0.264 4.263 4.527 0.000 0.000 0.298 57 F C 2.770 178.651 175.800 0.134 0.000 1.113 57 F CA 2.131 60.230 58.000 0.166 0.000 1.214 57 F CB -0.348 38.756 39.000 0.173 0.000 0.978 57 F HN -0.035 nan 8.300 nan 0.000 0.474 58 S N 1.237 117.038 115.700 0.168 0.000 2.370 58 S HA -0.237 4.233 4.470 0.000 0.000 0.226 58 S C 2.133 176.669 174.600 -0.106 0.000 1.033 58 S CA 1.467 59.678 58.200 0.017 0.000 1.011 58 S CB -0.869 62.421 63.200 0.149 0.000 0.852 58 S HN 0.541 nan 8.310 nan 0.000 0.457 59 L N 1.176 122.398 121.223 -0.003 0.000 1.990 59 L HA -0.227 4.113 4.340 0.000 0.000 0.213 59 L C 2.548 179.340 176.870 -0.130 0.000 1.072 59 L CA 1.716 56.546 54.840 -0.017 0.000 0.755 59 L CB -0.659 41.462 42.059 0.103 0.000 0.889 59 L HN 0.370 nan 8.230 nan 0.000 0.432 60 A N -0.126 122.595 122.820 -0.164 0.000 1.877 60 A HA -0.294 4.026 4.320 0.000 0.000 0.216 60 A C 2.375 179.612 177.584 -0.579 0.000 1.186 60 A CA 2.073 53.971 52.037 -0.232 0.000 0.620 60 A CB -0.661 18.296 19.000 -0.072 0.000 0.822 60 A HN 0.505 nan 8.150 nan 0.000 0.443 61 K N -0.179 119.635 120.400 -0.977 0.000 2.074 61 K HA -0.249 4.071 4.320 0.000 0.000 0.209 61 K C 2.062 178.234 176.600 -0.712 0.000 1.048 61 K CA 1.892 57.297 56.287 -1.471 0.000 0.926 61 K CB -0.193 31.639 32.500 -1.113 0.000 0.713 61 K HN 0.655 nan 8.250 nan 0.000 0.444 62 E N 0.483 120.438 120.200 -0.409 0.000 2.051 62 E HA -0.186 4.164 4.350 0.000 0.000 0.192 62 E C 2.022 178.513 176.600 -0.182 0.000 0.991 62 E CA 1.380 57.648 56.400 -0.221 0.000 0.799 62 E CB -0.054 29.564 29.700 -0.136 0.000 0.748 62 E HN 0.390 nan 8.360 nan 0.000 0.449 63 I N 0.413 120.868 120.570 -0.192 0.000 2.163 63 I HA -0.227 3.943 4.170 0.000 0.000 0.240 63 I C 2.413 178.473 176.117 -0.096 0.000 1.081 63 I CA 0.666 61.890 61.300 -0.126 0.000 1.353 63 I CB -0.193 37.732 38.000 -0.125 0.000 1.054 63 I HN 0.057 nan 8.210 nan 0.000 0.407 64 V N 0.857 120.657 119.914 -0.190 0.000 2.407 64 V HA -0.243 3.877 4.120 0.000 0.000 0.248 64 V C 1.942 178.029 176.094 -0.012 0.000 1.055 64 V CA 1.816 64.056 62.300 -0.100 0.000 1.049 64 V CB -0.711 31.027 31.823 -0.141 0.000 0.662 64 V HN 0.476 nan 8.190 nan 0.000 0.455 65 E N -0.074 120.058 120.200 -0.114 0.000 2.474 65 E HA 0.188 4.538 4.350 0.000 0.000 0.195 65 E C 1.362 177.971 176.600 0.014 0.000 1.039 65 E CA 0.354 56.749 56.400 -0.009 0.000 0.881 65 E CB 0.288 29.981 29.700 -0.013 0.000 0.970 65 E HN 0.631 nan 8.360 nan 0.000 0.486 66 G N 1.122 109.912 108.800 -0.017 0.000 2.546 66 G HA2 0.060 4.020 3.960 0.000 0.000 0.239 66 G HA3 0.060 4.020 3.960 0.000 0.000 0.239 66 G C 0.003 174.901 174.900 -0.004 0.000 1.476 66 G CA -0.580 44.514 45.100 -0.009 0.000 1.064 66 G HN 0.024 nan 8.290 nan 0.000 0.561 67 S N 2.377 118.079 115.700 0.004 0.000 2.575 67 S HA 0.162 4.632 4.470 0.000 0.000 0.295 67 S C -1.825 172.805 174.600 0.050 0.000 1.267 67 S CA -0.433 57.770 58.200 0.004 0.000 1.074 67 S CB 0.533 63.736 63.200 0.005 0.000 0.829 67 S HN 0.431 nan 8.310 nan 0.000 0.497 68 P HA 0.254 nan 4.420 nan 0.000 0.268 68 P C -0.335 177.069 177.300 0.173 0.000 1.205 68 P CA -0.273 62.848 63.100 0.034 0.000 0.771 68 P CB 0.613 32.317 31.700 0.008 0.000 0.858 69 R N 1.862 122.578 120.500 0.361 0.000 2.837 69 R HA 0.349 4.689 4.340 0.000 0.000 0.271 69 R C 1.398 177.793 176.300 0.159 0.000 0.993 69 R CA -0.690 55.517 56.100 0.179 0.000 0.931 69 R CB 0.626 30.966 30.300 0.068 0.000 1.206 69 R HN 0.275 nan 8.270 nan 0.000 0.474 70 N N 0.322 119.076 118.700 0.089 0.000 2.216 70 N HA 0.026 4.766 4.740 0.000 0.000 0.183 70 N C -0.078 175.479 175.510 0.078 0.000 1.017 70 N CA 1.089 54.189 53.050 0.084 0.000 0.861 70 N CB 0.038 38.559 38.487 0.056 0.000 0.986 70 N HN 0.299 nan 8.380 nan 0.000 0.428 71 L N 0.326 121.573 121.223 0.040 0.000 2.333 71 L HA 0.360 4.700 4.340 0.000 0.000 0.269 71 L C 1.427 178.283 176.870 -0.023 0.000 1.010 71 L CA -0.613 54.242 54.840 0.025 0.000 0.818 71 L CB 2.127 44.196 42.059 0.016 0.000 1.306 71 L HN -0.168 nan 8.230 nan 0.000 0.430 72 L N 0.389 121.617 121.223 0.007 0.000 2.093 72 L HA -0.149 4.191 4.340 0.000 0.000 0.208 72 L C 2.038 178.879 176.870 -0.048 0.000 1.085 72 L CA 1.180 56.006 54.840 -0.023 0.000 0.755 72 L CB -0.184 41.908 42.059 0.055 0.000 0.904 72 L HN 0.748 nan 8.230 nan 0.000 0.435 73 E N -0.084 120.107 120.200 -0.016 0.000 2.097 73 E HA -0.203 4.148 4.350 0.000 0.000 0.196 73 E C 2.122 178.699 176.600 -0.039 0.000 1.000 73 E CA 2.050 58.442 56.400 -0.014 0.000 0.804 73 E CB -0.351 29.350 29.700 0.002 0.000 0.740 73 E HN 0.362 nan 8.360 nan 0.000 0.454 74 T N -0.108 114.414 114.554 -0.054 0.000 2.821 74 T HA -0.092 4.258 4.350 0.000 0.000 0.267 74 T C 1.974 176.607 174.700 -0.112 0.000 1.046 74 T CA 1.134 63.194 62.100 -0.066 0.000 1.139 74 T CB -0.193 68.643 68.868 -0.052 0.000 0.871 74 T HN -0.023 nan 8.240 nan 0.000 0.454 75 V N 1.687 121.485 119.914 -0.192 0.000 2.427 75 V HA -0.084 4.036 4.120 0.000 0.000 0.248 75 V C 2.889 178.886 176.094 -0.161 0.000 1.051 75 V CA 1.500 63.637 62.300 -0.271 0.000 1.048 75 V CB -1.154 30.348 31.823 -0.535 0.000 0.666 75 V HN 0.506 nan 8.190 nan 0.000 0.456 76 A N -0.103 122.650 122.820 -0.111 0.000 1.969 76 A HA -0.226 4.094 4.320 0.000 0.000 0.218 76 A C 2.180 179.739 177.584 -0.041 0.000 1.169 76 A CA 1.947 53.951 52.037 -0.056 0.000 0.635 76 A CB -0.407 18.579 19.000 -0.023 0.000 0.810 76 A HN 0.537 nan 8.150 nan 0.000 0.445 77 E N -0.151 120.022 120.200 -0.046 0.000 2.047 77 E HA -0.106 4.244 4.350 0.000 0.000 0.191 77 E C 1.896 178.472 176.600 -0.041 0.000 0.987 77 E CA 0.736 57.114 56.400 -0.036 0.000 0.799 77 E CB -0.245 29.435 29.700 -0.033 0.000 0.752 77 E HN 0.374 nan 8.360 nan 0.000 0.449 78 L N 0.633 121.822 121.223 -0.056 0.000 2.012 78 L HA -0.208 4.132 4.340 0.000 0.000 0.210 78 L C 2.250 179.093 176.870 -0.046 0.000 1.073 78 L CA 1.410 56.217 54.840 -0.055 0.000 0.748 78 L CB -0.914 41.099 42.059 -0.076 0.000 0.891 78 L HN 0.317 nan 8.230 nan 0.000 0.431 79 I N -0.129 120.411 120.570 -0.049 0.000 2.142 79 I HA -0.248 3.922 4.170 0.000 0.000 0.240 79 I C 2.831 178.948 176.117 -0.000 0.000 1.078 79 I CA 1.545 62.829 61.300 -0.026 0.000 1.343 79 I CB -1.523 36.463 38.000 -0.023 0.000 1.046 79 I HN 0.154 nan 8.210 nan 0.000 0.405 80 A N 1.312 124.128 122.820 -0.007 0.000 1.858 80 A HA -0.220 4.100 4.320 0.000 0.000 0.216 80 A C 2.568 180.147 177.584 -0.007 0.000 1.190 80 A CA 2.738 54.772 52.037 -0.006 0.000 0.617 80 A CB -0.974 18.008 19.000 -0.029 0.000 0.827 80 A HN 0.570 nan 8.150 nan 0.000 0.443 81 S N -0.532 115.157 115.700 -0.018 0.000 2.383 81 S HA -0.146 4.324 4.470 0.000 0.000 0.227 81 S C 1.866 176.460 174.600 -0.010 0.000 1.026 81 S CA 1.584 59.773 58.200 -0.018 0.000 0.981 81 S CB -0.261 62.924 63.200 -0.025 0.000 0.818 81 S HN 0.357 nan 8.310 nan 0.000 0.472 82 K N 1.473 121.867 120.400 -0.010 0.000 2.057 82 K HA 0.096 4.416 4.320 0.000 0.000 0.206 82 K C 2.340 178.949 176.600 0.016 0.000 1.050 82 K CA 1.794 58.073 56.287 -0.014 0.000 0.935 82 K CB -1.257 31.231 32.500 -0.020 0.000 0.715 82 K HN 0.501 nan 8.250 nan 0.000 0.439 83 T N 1.059 115.658 114.554 0.075 0.000 2.788 83 T HA -0.100 4.250 4.350 0.000 0.000 0.268 83 T C 1.503 176.324 174.700 0.201 0.000 1.044 83 T CA 0.892 63.112 62.100 0.200 0.000 1.139 83 T CB -0.150 68.821 68.868 0.172 0.000 0.867 83 T HN -0.032 nan 8.240 nan 0.000 0.454 84 L N 1.126 122.405 121.223 0.093 0.000 2.109 84 L HA 0.055 4.395 4.340 0.000 0.000 0.207 84 L C 2.517 179.414 176.870 0.044 0.000 1.086 84 L CA 1.598 56.480 54.840 0.070 0.000 0.760 84 L CB -0.723 41.347 42.059 0.018 0.000 0.910 84 L HN 0.352 nan 8.230 nan 0.000 0.437 85 E N -0.638 119.563 120.200 0.002 0.000 2.072 85 E HA -0.283 4.067 4.350 0.000 0.000 0.191 85 E C 2.095 178.640 176.600 -0.093 0.000 0.985 85 E CA 1.104 57.485 56.400 -0.033 0.000 0.801 85 E CB 0.067 29.741 29.700 -0.044 0.000 0.750 85 E HN 0.179 nan 8.360 nan 0.000 0.452 86 K N -0.198 120.085 120.400 -0.196 0.000 2.228 86 K HA -0.004 4.317 4.320 0.000 0.000 0.202 86 K C -0.464 175.707 176.600 -0.715 0.000 1.051 86 K CA 0.677 56.660 56.287 -0.506 0.000 0.960 86 K CB 0.070 32.117 32.500 -0.756 0.000 0.743 86 K HN 0.054 nan 8.250 nan 0.000 0.458 87 F N 1.001 120.967 119.950 0.027 0.000 2.430 87 F HA 0.231 4.758 4.527 0.000 0.000 0.362 87 F C 0.717 176.510 175.800 -0.011 0.000 1.103 87 F CA -1.098 56.904 58.000 0.003 0.000 1.045 87 F CB 0.851 39.835 39.000 -0.027 0.000 1.276 87 F HN 0.131 nan 8.300 nan 0.000 0.444 88 H N 0.289 119.435 119.070 0.128 0.000 2.387 88 H HA -0.140 4.416 4.556 0.000 0.000 0.299 88 H C 1.247 176.635 175.328 0.099 0.000 1.099 88 H CA 2.049 58.147 56.048 0.083 0.000 1.315 88 H CB -0.004 29.787 29.762 0.048 0.000 1.380 88 H HN 0.641 nan 8.280 nan 0.000 0.513 89 Q N 0.505 119.936 119.800 -0.616 0.000 2.226 89 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 89 Q C 0.232 176.191 176.000 -0.069 0.000 0.975 89 Q CA 0.371 55.970 55.803 -0.340 0.000 0.866 89 Q CB 0.214 28.739 28.738 -0.355 0.000 0.915 89 Q HN 0.498 nan 8.270 nan 0.000 0.440 90 I N 2.419 122.989 120.570 0.000 0.000 2.587 90 I HA -0.083 4.087 4.170 0.000 0.000 0.284 90 I C 0.837 176.999 176.117 0.075 0.000 1.134 90 I CA 0.390 61.727 61.300 0.061 0.000 1.410 90 I CB 0.471 38.528 38.000 0.094 0.000 1.392 90 I HN 0.235 nan 8.210 nan 0.000 0.545 91 N N 4.625 123.387 118.700 0.104 0.000 2.368 91 N HA 0.130 4.870 4.740 0.000 0.000 0.176 91 N C 0.458 175.979 175.510 0.020 0.000 1.021 91 N CA 0.479 53.571 53.050 0.070 0.000 0.888 91 N CB 0.669 39.206 38.487 0.083 0.000 0.995 91 N HN 0.737 nan 8.380 nan 0.000 0.437 92 A N -0.097 122.767 122.820 0.075 0.000 2.609 92 A HA 0.681 5.001 4.320 0.000 0.000 0.291 92 A C -1.462 176.206 177.584 0.139 0.000 1.096 92 A CA -0.481 51.496 52.037 -0.100 0.000 0.684 92 A CB 1.556 20.341 19.000 -0.359 0.000 1.282 92 A HN -0.149 nan 8.150 nan 0.000 0.412 93 V N 0.592 120.468 119.914 -0.064 0.000 2.808 93 V HA 0.646 4.766 4.120 0.000 0.000 0.308 93 V C -0.298 175.862 176.094 0.109 0.000 1.099 93 V CA -0.587 61.800 62.300 0.146 0.000 0.920 93 V CB 1.983 33.843 31.823 0.061 0.000 1.014 93 V HN 0.974 nan 8.190 nan 0.000 0.425 94 R N 2.584 123.300 120.500 0.359 0.000 2.437 94 R HA 0.823 5.163 4.340 0.000 0.000 0.310 94 R C -1.804 174.610 176.300 0.189 0.000 0.955 94 R CA -0.360 55.956 56.100 0.359 0.000 0.851 94 R CB 1.923 32.592 30.300 0.615 0.000 1.161 94 R HN 0.561 nan 8.270 nan 0.000 0.446 95 V N 4.922 124.915 119.914 0.131 0.000 2.448 95 V HA 0.385 4.505 4.120 0.000 0.000 0.295 95 V C -0.550 175.588 176.094 0.073 0.000 1.025 95 V CA -0.824 61.524 62.300 0.081 0.000 0.859 95 V CB 1.846 33.696 31.823 0.046 0.000 0.988 95 V HN 0.721 nan 8.190 nan 0.000 0.431 96 K N 4.768 125.199 120.400 0.051 0.000 2.449 96 K HA 0.589 4.910 4.320 0.000 0.000 0.257 96 K C -1.333 175.266 176.600 -0.001 0.000 0.989 96 K CA -0.707 55.599 56.287 0.033 0.000 0.916 96 K CB 2.081 34.593 32.500 0.020 0.000 1.136 96 K HN 0.437 nan 8.250 nan 0.000 0.439 97 L N 2.004 123.234 121.223 0.011 0.000 2.319 97 L HA 0.418 4.758 4.340 0.000 0.000 0.281 97 L C -1.057 175.830 176.870 0.029 0.000 1.005 97 L CA 0.109 54.959 54.840 0.017 0.000 0.828 97 L CB 1.676 43.744 42.059 0.016 0.000 1.227 97 L HN 0.445 nan 8.230 nan 0.000 0.415 98 S N 3.593 119.287 115.700 -0.009 0.000 2.599 98 S HA 0.609 5.079 4.470 0.000 0.000 0.294 98 S C -0.943 173.673 174.600 0.026 0.000 1.094 98 S CA -0.967 57.224 58.200 -0.015 0.000 0.931 98 S CB 1.841 64.856 63.200 -0.307 0.000 1.093 98 S HN 0.468 nan 8.310 nan 0.000 0.488 99 K N 1.692 122.114 120.400 0.037 0.000 2.316 99 K HA 0.328 4.648 4.320 0.000 0.000 0.267 99 K C -2.202 174.381 176.600 -0.028 0.000 1.025 99 K CA -2.118 54.121 56.287 -0.080 0.000 0.896 99 K CB 1.316 33.766 32.500 -0.083 0.000 1.124 99 K HN 0.237 nan 8.250 nan 0.000 0.451 100 P HA -0.066 nan 4.420 nan 0.000 0.225 100 P C -0.609 176.675 177.300 -0.027 0.000 1.156 100 P CA 0.825 63.927 63.100 0.003 0.000 0.787 100 P CB 0.375 32.057 31.700 -0.030 0.000 0.802 101 N N -0.202 118.442 118.700 -0.093 0.000 2.623 101 N HA 0.178 4.918 4.740 0.000 0.000 0.256 101 N C -1.174 174.280 175.510 -0.094 0.000 1.045 101 N CA -0.329 52.670 53.050 -0.085 0.000 0.863 101 N CB 1.844 40.270 38.487 -0.101 0.000 1.182 101 N HN -0.214 nan 8.380 nan 0.000 0.523 102 V N 1.213 121.096 119.914 -0.052 0.000 2.385 102 V HA 0.381 4.501 4.120 0.000 0.000 0.269 102 V C 1.001 177.077 176.094 -0.031 0.000 1.043 102 V CA -1.078 61.198 62.300 -0.040 0.000 0.906 102 V CB 0.709 32.524 31.823 -0.014 0.000 0.995 102 V HN 0.630 nan 8.190 nan 0.000 0.467 103 A N 5.571 128.372 122.820 -0.031 0.000 2.531 103 A HA 0.433 4.753 4.320 0.000 0.000 0.236 103 A C 1.078 178.658 177.584 -0.007 0.000 1.062 103 A CA -0.091 51.936 52.037 -0.017 0.000 0.760 103 A CB -0.160 18.833 19.000 -0.010 0.000 0.995 103 A HN 1.107 nan 8.150 nan 0.000 0.501 104 L N 0.163 121.383 121.223 -0.004 0.000 5.174 104 L HA -0.204 4.136 4.340 0.000 0.000 0.420 104 L C 0.190 177.058 176.870 -0.002 0.000 0.973 104 L CA 0.741 55.581 54.840 -0.001 0.000 1.381 104 L CB -2.551 39.510 42.059 0.003 0.000 1.819 104 L HN 0.696 nan 8.230 nan 0.000 0.645 105 I N 0.873 121.440 120.570 -0.005 0.000 2.363 105 I HA 0.044 4.214 4.170 0.000 0.000 0.292 105 I C 1.738 177.851 176.117 -0.007 0.000 1.075 105 I CA 0.583 61.879 61.300 -0.006 0.000 1.333 105 I CB 0.651 38.646 38.000 -0.008 0.000 1.415 105 I HN 0.052 nan 8.210 nan 0.000 0.502 106 K N 3.189 123.586 120.400 -0.006 0.000 2.459 106 K HA 0.059 4.379 4.320 0.000 0.000 0.193 106 K C 0.518 177.113 176.600 -0.007 0.000 1.030 106 K CA 0.267 56.550 56.287 -0.006 0.000 1.026 106 K CB 0.012 32.510 32.500 -0.004 0.000 0.809 106 K HN 0.727 nan 8.250 nan 0.000 0.504 107 S N 0.168 115.863 115.700 -0.009 0.000 2.664 107 S HA 0.297 4.767 4.470 0.000 0.000 0.304 107 S C 0.064 174.656 174.600 -0.013 0.000 1.099 107 S CA -1.021 57.173 58.200 -0.011 0.000 1.003 107 S CB 1.466 64.659 63.200 -0.012 0.000 1.092 107 S HN 0.161 nan 8.310 nan 0.000 0.525 108 T N -0.412 114.134 114.554 -0.014 0.000 2.913 108 T HA 0.628 4.979 4.350 0.000 0.000 0.297 108 T C 0.202 174.888 174.700 -0.024 0.000 1.029 108 T CA -0.647 61.443 62.100 -0.016 0.000 1.104 108 T CB -0.329 68.530 68.868 -0.014 0.000 0.964 108 T HN 1.033 nan 8.240 nan 0.000 0.532 109 I N -1.559 118.996 120.570 -0.025 0.000 3.279 109 I HA 0.570 4.740 4.170 0.000 0.000 0.315 109 I C -0.603 175.491 176.117 -0.037 0.000 1.225 109 I CA -1.187 60.087 61.300 -0.044 0.000 0.947 109 I CB 1.850 39.821 38.000 -0.047 0.000 1.293 109 I HN 0.368 nan 8.210 nan 0.000 0.468 110 D N -0.078 120.272 120.400 -0.082 0.000 2.202 110 D HA 0.174 4.815 4.640 0.000 0.000 0.214 110 D C -0.664 175.690 176.300 0.090 0.000 0.967 110 D CA 2.212 56.192 54.000 -0.034 0.000 0.871 110 D CB 0.176 40.883 40.800 -0.155 0.000 1.020 110 D HN 0.650 nan 8.370 nan 0.000 0.474 111 Y N -2.329 117.960 120.300 -0.017 0.000 2.765 111 Y HA 0.481 5.031 4.550 0.000 0.000 0.350 111 Y C -2.195 173.699 175.900 -0.009 0.000 1.196 111 Y CA -1.377 56.712 58.100 -0.019 0.000 1.119 111 Y CB 0.570 39.021 38.460 -0.017 0.000 1.368 111 Y HN -0.261 nan 8.280 nan 0.000 0.463 112 L N 1.882 123.259 121.223 0.256 0.000 2.385 112 L HA 0.966 5.306 4.340 0.000 0.000 0.273 112 L C 0.045 177.053 176.870 0.231 0.000 0.990 112 L CA -0.531 54.411 54.840 0.170 0.000 0.821 112 L CB 1.927 44.032 42.059 0.077 0.000 1.279 112 L HN 1.165 nan 8.230 nan 0.000 0.412 113 G N 1.476 110.409 108.800 0.222 0.000 2.561 113 G HA2 0.632 4.592 3.960 0.000 0.000 0.310 113 G HA3 0.632 4.592 3.960 0.000 0.000 0.310 113 G C -1.457 173.519 174.900 0.126 0.000 1.292 113 G CA -0.242 44.957 45.100 0.164 0.000 0.811 113 G HN 0.511 nan 8.290 nan 0.000 0.482 114 V N -2.476 117.495 119.914 0.096 0.000 3.046 114 V HA 0.896 5.017 4.120 0.000 0.000 0.316 114 V C -1.533 174.610 176.094 0.081 0.000 1.104 114 V CA -0.907 61.440 62.300 0.079 0.000 1.006 114 V CB 2.239 34.096 31.823 0.055 0.000 1.058 114 V HN 0.736 nan 8.190 nan 0.000 0.440 115 D N 2.760 123.210 120.400 0.084 0.000 2.375 115 D HA 0.422 5.062 4.640 0.000 0.000 0.241 115 D C -1.063 175.301 176.300 0.107 0.000 1.361 115 D CA -0.267 53.792 54.000 0.099 0.000 0.995 115 D CB 1.412 42.277 40.800 0.108 0.000 1.312 115 D HN 0.871 nan 8.370 nan 0.000 0.576 116 I N 0.390 121.027 120.570 0.112 0.000 2.603 116 I HA 0.687 4.857 4.170 0.000 0.000 0.300 116 I C -1.446 174.783 176.117 0.186 0.000 1.017 116 I CA -1.089 60.284 61.300 0.122 0.000 1.098 116 I CB 1.271 39.312 38.000 0.067 0.000 1.279 116 I HN 0.186 nan 8.210 nan 0.000 0.437 117 F N 6.052 126.026 119.950 0.040 0.000 2.458 117 F HA 0.710 5.237 4.527 0.000 0.000 0.336 117 F C -0.641 175.160 175.800 0.002 0.000 1.114 117 F CA -0.358 57.661 58.000 0.033 0.000 0.987 117 F CB 1.098 40.094 39.000 -0.007 0.000 1.130 117 F HN 0.490 nan 8.300 nan 0.000 0.458 118 R N 5.777 125.844 120.500 -0.723 0.000 2.514 118 R HA 0.270 4.610 4.340 0.000 0.000 0.296 118 R C -1.297 174.600 176.300 -0.671 0.000 1.012 118 R CA -0.751 55.043 56.100 -0.509 0.000 0.897 118 R CB 2.184 32.350 30.300 -0.223 0.000 1.184 118 R HN 0.888 nan 8.270 nan 0.000 0.440 119 Q N 0.816 120.320 119.800 -0.493 0.000 2.416 119 Q HA 0.571 4.911 4.340 0.000 0.000 0.279 119 Q C -0.359 175.554 176.000 -0.146 0.000 1.101 119 Q CA -1.255 54.346 55.803 -0.336 0.000 0.830 119 Q CB 1.763 30.334 28.738 -0.279 0.000 1.402 119 Q HN 0.197 nan 8.270 nan 0.000 0.445 120 R N 0.868 121.317 120.500 -0.086 0.000 2.500 120 R HA -0.091 4.249 4.340 0.000 0.000 0.281 120 R C -0.590 175.694 176.300 -0.028 0.000 0.953 120 R CA 1.435 57.513 56.100 -0.036 0.000 1.108 120 R CB -0.337 29.960 30.300 -0.004 0.000 0.901 120 R HN 0.981 nan 8.270 nan 0.000 0.410 121 N N 0.558 119.246 118.700 -0.020 0.000 2.082 121 N HA 0.063 4.803 4.740 0.000 0.000 0.228 121 N C -1.088 174.418 175.510 -0.006 0.000 1.341 121 N CA 0.168 53.210 53.050 -0.013 0.000 0.873 121 N CB 0.864 39.340 38.487 -0.018 0.000 1.137 121 N HN 0.635 nan 8.380 nan 0.000 0.505 122 T N -0.899 113.654 114.554 -0.003 0.000 2.774 122 T HA 0.338 4.688 4.350 0.000 0.000 0.325 122 T C -1.533 173.171 174.700 0.007 0.000 1.753 122 T CA -0.043 62.057 62.100 0.001 0.000 1.024 122 T CB 0.990 69.856 68.868 -0.004 0.000 1.628 122 T HN 0.071 nan 8.240 nan 0.000 0.497 123 S N 0.000 115.704 115.700 0.006 0.000 2.498 123 S HA 0.000 4.470 4.470 0.000 0.000 0.327 123 S CA 0.000 58.206 58.200 0.009 0.000 1.107 123 S CB 0.000 63.204 63.200 0.007 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517