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 3e8k_1_A DATA FIRST_RESID 119 DATA SEQUENCE MQIPGIIMPG LRRLTIRDLL AQGRTSSNAL EYVREEVFTN APGDXXXXXX DATA SEQUENCE XXXSDITFSK QTANVKTIAH WVQASRQVMD DAPMLQSYIN NRLMYGLALK DATA SEQUENCE EEGQLLNGDG TGDNLEGLNK VATAYDTSLN ATGDTRADII AHAIYQVTES DATA SEQUENCE EFSASGIVLN PRDWHNIALL KDNEGRYIFG GPQAFTSNIM WGLPVVPTKA DATA SEQUENCE QAAGTFTVGG FDMASQVFDR MDATVEVSRE DRDNFVKNML TILCEERLAL DATA SEQUENCE AHYRPTAIIK GTFSS 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 119 M HA 0.000 nan 4.480 nan 0.000 0.227 119 M C 0.000 176.292 176.300 -0.013 0.000 1.140 119 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 119 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 120 Q N 1.372 121.168 119.800 -0.006 0.000 2.873 120 Q HA 0.918 5.258 4.340 0.000 0.000 0.297 120 Q C -1.492 174.509 176.000 0.002 0.000 1.064 120 Q CA -1.000 54.802 55.803 -0.002 0.000 0.816 120 Q CB 2.340 31.077 28.738 -0.001 0.000 1.481 120 Q HN 0.798 nan 8.270 nan 0.000 0.488 121 I N 1.341 121.914 120.570 0.005 0.000 2.466 121 I HA 0.300 4.470 4.170 0.000 0.000 0.279 121 I C -2.237 173.887 176.117 0.010 0.000 1.033 121 I CA -1.728 59.578 61.300 0.009 0.000 1.123 121 I CB 1.522 39.528 38.000 0.010 0.000 1.237 121 I HN 0.475 nan 8.210 nan 0.000 0.460 122 P HA 0.238 nan 4.420 nan 0.000 0.220 122 P C 0.407 177.717 177.300 0.017 0.000 1.793 122 P CA -0.053 63.054 63.100 0.012 0.000 0.917 122 P CB 0.274 31.980 31.700 0.011 0.000 1.755 123 G N 1.083 109.893 108.800 0.017 0.000 2.415 123 G HA2 0.505 4.465 3.960 0.000 0.000 0.269 123 G HA3 0.505 4.465 3.960 0.000 0.000 0.269 123 G C 0.671 175.582 174.900 0.018 0.000 1.209 123 G CA -0.458 44.653 45.100 0.019 0.000 0.835 123 G HN 0.348 nan 8.290 nan 0.000 0.534 124 I N -0.618 119.963 120.570 0.019 0.000 5.382 124 I HA -0.049 4.121 4.170 0.000 0.000 0.293 124 I C -0.133 175.995 176.117 0.018 0.000 0.815 124 I CA -0.608 60.702 61.300 0.017 0.000 1.710 124 I CB -1.103 36.906 38.000 0.015 0.000 2.689 124 I HN 0.366 nan 8.210 nan 0.000 0.879 125 I N 2.928 123.511 120.570 0.021 0.000 2.752 125 I HA 0.420 4.590 4.170 0.000 0.000 0.289 125 I C -0.072 176.058 176.117 0.021 0.000 1.197 125 I CA 0.481 61.794 61.300 0.022 0.000 1.432 125 I CB -0.462 37.555 38.000 0.028 0.000 1.359 125 I HN 0.210 nan 8.210 nan 0.000 0.571 126 M N 7.460 127.071 119.600 0.018 0.000 2.664 126 M HA 0.661 5.141 4.480 0.000 0.000 0.314 126 M C -2.289 174.021 176.300 0.018 0.000 1.200 126 M CA -1.652 53.657 55.300 0.016 0.000 0.916 126 M CB 1.559 34.167 32.600 0.012 0.000 1.717 126 M HN 0.590 nan 8.290 nan 0.000 0.470 127 P HA 0.678 nan 4.420 nan 0.000 0.282 127 P C -1.057 176.258 177.300 0.025 0.000 1.259 127 P CA -0.538 62.579 63.100 0.028 0.000 0.826 127 P CB 1.189 32.908 31.700 0.033 0.000 1.064 128 G N 1.467 110.286 108.800 0.032 0.000 2.608 128 G HA2 0.563 4.523 3.960 0.000 0.000 0.285 128 G HA3 0.563 4.523 3.960 0.000 0.000 0.285 128 G C -1.039 173.881 174.900 0.034 0.000 1.407 128 G CA -0.709 44.405 45.100 0.024 0.000 1.276 128 G HN 0.616 nan 8.290 nan 0.000 0.587 129 L N 0.326 121.574 121.223 0.043 0.000 2.333 129 L HA 0.741 5.081 4.340 0.000 0.000 0.263 129 L C 1.033 177.922 176.870 0.032 0.000 1.014 129 L CA -1.526 53.348 54.840 0.057 0.000 0.820 129 L CB 2.202 44.328 42.059 0.111 0.000 1.352 129 L HN 0.603 nan 8.230 nan 0.000 0.421 130 R N 0.342 120.860 120.500 0.030 0.000 2.363 130 R HA 0.269 4.609 4.340 0.000 0.000 0.236 130 R C -0.041 176.271 176.300 0.021 0.000 0.966 130 R CA -0.329 55.783 56.100 0.020 0.000 1.100 130 R CB 0.015 30.325 30.300 0.016 0.000 1.125 130 R HN 0.605 nan 8.270 nan 0.000 0.514 131 R N 1.329 121.844 120.500 0.024 0.000 2.670 131 R HA 0.265 4.605 4.340 0.000 0.000 0.289 131 R C -1.275 175.019 176.300 -0.009 0.000 0.965 131 R CA -1.124 54.983 56.100 0.011 0.000 0.899 131 R CB 1.292 31.605 30.300 0.022 0.000 1.173 131 R HN 0.055 nan 8.270 nan 0.000 0.456 132 L N 3.527 124.733 121.223 -0.029 0.000 2.385 132 L HA 0.234 4.574 4.340 0.000 0.000 0.281 132 L C 0.556 177.386 176.870 -0.068 0.000 1.106 132 L CA 0.468 55.278 54.840 -0.049 0.000 0.856 132 L CB 0.779 42.800 42.059 -0.063 0.000 1.186 132 L HN 0.541 nan 8.230 nan 0.000 0.453 133 T N 3.634 118.152 114.554 -0.060 0.000 2.899 133 T HA 0.179 4.529 4.350 0.000 0.000 0.295 133 T C 1.926 176.567 174.700 -0.099 0.000 1.033 133 T CA -0.594 61.463 62.100 -0.071 0.000 1.084 133 T CB 0.941 69.777 68.868 -0.053 0.000 0.979 133 T HN 0.300 nan 8.240 nan 0.000 0.532 134 I N 1.369 121.871 120.570 -0.114 0.000 2.315 134 I HA -0.170 4.000 4.170 0.000 0.000 0.251 134 I C 2.545 178.594 176.117 -0.113 0.000 1.125 134 I CA 1.315 62.525 61.300 -0.150 0.000 1.392 134 I CB -1.094 36.829 38.000 -0.129 0.000 1.065 134 I HN 0.578 nan 8.210 nan 0.000 0.424 135 R N 1.973 122.427 120.500 -0.076 0.000 2.119 135 R HA -0.208 4.132 4.340 0.000 0.000 0.246 135 R C 1.717 177.977 176.300 -0.065 0.000 1.146 135 R CA 1.988 58.054 56.100 -0.057 0.000 0.962 135 R CB -0.520 29.754 30.300 -0.042 0.000 0.863 135 R HN 0.412 nan 8.270 nan 0.000 0.442 136 D N -0.096 120.261 120.400 -0.072 0.000 2.183 136 D HA -0.136 4.504 4.640 0.000 0.000 0.203 136 D C 1.876 178.127 176.300 -0.082 0.000 0.969 136 D CA 0.853 54.811 54.000 -0.069 0.000 0.842 136 D CB -0.133 40.629 40.800 -0.064 0.000 0.957 136 D HN 0.286 nan 8.370 nan 0.000 0.484 137 L N 0.244 121.396 121.223 -0.118 0.000 2.265 137 L HA -0.095 4.245 4.340 0.000 0.000 0.215 137 L C 0.152 176.980 176.870 -0.069 0.000 1.117 137 L CA 0.532 55.282 54.840 -0.150 0.000 0.782 137 L CB 0.132 41.997 42.059 -0.324 0.000 0.914 137 L HN -0.078 nan 8.230 nan 0.000 0.441 138 L N -0.786 120.404 121.223 -0.056 0.000 2.344 138 L HA 0.438 4.778 4.340 0.000 0.000 0.272 138 L C 0.506 177.335 176.870 -0.069 0.000 1.035 138 L CA -0.168 54.652 54.840 -0.033 0.000 0.807 138 L CB 0.996 43.034 42.059 -0.035 0.000 1.237 138 L HN -0.147 nan 8.230 nan 0.000 0.442 139 A N 1.916 124.681 122.820 -0.091 0.000 2.531 139 A HA 0.316 4.636 4.320 0.000 0.000 0.236 139 A C -0.182 177.296 177.584 -0.177 0.000 1.062 139 A CA -0.191 51.773 52.037 -0.120 0.000 0.760 139 A CB -0.092 18.829 19.000 -0.132 0.000 0.995 139 A HN 0.611 nan 8.150 nan 0.000 0.501 140 Q N 0.682 120.388 119.800 -0.156 0.000 2.290 140 Q HA 0.554 4.894 4.340 0.000 0.000 0.259 140 Q C -0.114 175.748 176.000 -0.230 0.000 0.941 140 Q CA 0.071 55.770 55.803 -0.174 0.000 0.912 140 Q CB 1.824 30.500 28.738 -0.104 0.000 1.244 140 Q HN 0.905 nan 8.270 nan 0.000 0.441 141 G N 2.577 111.174 108.800 -0.339 0.000 2.618 141 G HA2 0.394 4.354 3.960 0.000 0.000 0.280 141 G HA3 0.394 4.354 3.960 0.000 0.000 0.280 141 G C -0.511 174.244 174.900 -0.241 0.000 1.458 141 G CA -0.679 44.199 45.100 -0.370 0.000 1.224 141 G HN 0.355 nan 8.290 nan 0.000 0.576 142 R N 0.605 121.073 120.500 -0.053 0.000 2.707 142 R HA 0.707 5.047 4.340 0.000 0.000 0.270 142 R C 0.207 176.605 176.300 0.163 0.000 1.083 142 R CA -0.130 56.002 56.100 0.053 0.000 1.182 142 R CB 1.330 31.651 30.300 0.036 0.000 1.084 142 R HN 0.453 nan 8.270 nan 0.000 0.528 143 T N -1.215 113.443 114.554 0.174 0.000 2.816 143 T HA 0.348 4.698 4.350 0.000 0.000 0.299 143 T C -1.209 173.551 174.700 0.100 0.000 1.230 143 T CA -0.614 61.593 62.100 0.177 0.000 1.007 143 T CB 1.527 70.530 68.868 0.226 0.000 1.289 143 T HN 0.380 nan 8.240 nan 0.000 0.508 144 S N 1.799 117.543 115.700 0.074 0.000 2.204 144 S HA 0.656 5.126 4.470 0.000 0.000 0.147 144 S C -0.787 173.833 174.600 0.033 0.000 1.711 144 S CA -0.538 57.691 58.200 0.048 0.000 1.274 144 S CB 0.499 63.724 63.200 0.042 0.000 1.257 144 S HN 0.795 nan 8.310 nan 0.000 0.404 145 S N 1.117 116.833 115.700 0.028 0.000 2.694 145 S HA 0.438 4.908 4.470 0.000 0.000 0.273 145 S C -0.672 173.934 174.600 0.009 0.000 1.180 145 S CA -0.574 57.634 58.200 0.012 0.000 0.864 145 S CB 0.525 63.726 63.200 0.001 0.000 1.198 145 S HN 0.341 nan 8.310 nan 0.000 0.499 146 N N 0.596 119.296 118.700 0.000 0.000 2.294 146 N HA 0.465 5.205 4.740 0.000 0.000 0.186 146 N C -0.170 175.335 175.510 -0.008 0.000 1.107 146 N CA 0.778 53.828 53.050 -0.000 0.000 0.884 146 N CB 1.292 39.778 38.487 -0.001 0.000 1.030 146 N HN 0.809 nan 8.380 nan 0.000 0.482 147 A N 0.521 123.329 122.820 -0.019 0.000 2.586 147 A HA 0.521 4.841 4.320 0.000 0.000 0.296 147 A C -1.892 175.664 177.584 -0.046 0.000 1.040 147 A CA -0.770 51.248 52.037 -0.031 0.000 0.701 147 A CB 0.466 19.451 19.000 -0.024 0.000 1.277 147 A HN 0.063 nan 8.150 nan 0.000 0.413 148 L N -1.501 119.683 121.223 -0.064 0.000 2.327 148 L HA 0.973 5.313 4.340 0.000 0.000 0.258 148 L C -0.436 176.419 176.870 -0.025 0.000 1.024 148 L CA -0.784 54.016 54.840 -0.067 0.000 0.825 148 L CB 1.210 43.179 42.059 -0.149 0.000 1.386 148 L HN 0.656 nan 8.230 nan 0.000 0.417 149 E N 0.393 120.581 120.200 -0.021 0.000 2.183 149 E HA 0.616 4.966 4.350 0.000 0.000 0.271 149 E C -1.586 175.032 176.600 0.031 0.000 0.919 149 E CA -0.564 55.805 56.400 -0.052 0.000 0.781 149 E CB 1.922 31.578 29.700 -0.073 0.000 1.140 149 E HN 0.666 nan 8.360 nan 0.000 0.402 150 Y N -0.730 119.543 120.300 -0.045 0.000 2.889 150 Y HA 0.736 5.286 4.550 0.000 0.000 0.317 150 Y C -1.143 174.728 175.900 -0.049 0.000 1.414 150 Y CA -1.363 56.713 58.100 -0.040 0.000 1.091 150 Y CB 0.588 39.057 38.460 0.015 0.000 1.358 150 Y HN 0.328 nan 8.280 nan 0.000 0.487 151 V N 1.308 121.285 119.914 0.106 0.000 2.881 151 V HA 0.651 4.771 4.120 0.000 0.000 0.316 151 V C -1.002 175.117 176.094 0.042 0.000 1.070 151 V CA -1.147 61.144 62.300 -0.016 0.000 0.976 151 V CB 1.812 33.633 31.823 -0.004 0.000 1.038 151 V HN 0.883 nan 8.190 nan 0.000 0.446 152 R N 3.288 123.739 120.500 -0.082 0.000 2.371 152 R HA 0.403 4.743 4.340 0.000 0.000 0.312 152 R C -0.540 175.596 176.300 -0.274 0.000 0.980 152 R CA -0.398 55.657 56.100 -0.075 0.000 0.867 152 R CB 0.991 31.270 30.300 -0.035 0.000 1.163 152 R HN 0.819 nan 8.270 nan 0.000 0.492 153 E N 2.749 122.726 120.200 -0.371 0.000 1.800 153 E HA -0.076 4.274 4.350 0.000 0.000 0.262 153 E C -0.738 175.655 176.600 -0.344 0.000 1.219 153 E CA 0.204 56.285 56.400 -0.531 0.000 1.051 153 E CB 0.315 29.753 29.700 -0.437 0.000 1.074 153 E HN 0.372 nan 8.360 nan 0.000 0.433 154 E N 1.974 121.984 120.200 -0.316 0.000 1.909 154 E HA -0.021 4.329 4.350 0.000 0.000 0.253 154 E C -0.840 175.548 176.600 -0.354 0.000 1.268 154 E CA -0.004 56.198 56.400 -0.329 0.000 0.999 154 E CB 0.195 29.679 29.700 -0.360 0.000 1.072 154 E HN 0.177 nan 8.360 nan 0.000 0.428 155 V N 5.996 125.748 119.914 -0.271 0.000 2.427 155 V HA 0.170 4.290 4.120 0.000 0.000 0.268 155 V C -0.546 175.464 176.094 -0.139 0.000 1.046 155 V CA -0.311 61.893 62.300 -0.159 0.000 0.970 155 V CB -0.068 31.686 31.823 -0.115 0.000 1.001 155 V HN 0.403 nan 8.190 nan 0.000 0.476 156 F N 4.407 124.349 119.950 -0.014 0.000 2.410 156 F HA 0.322 4.849 4.527 0.000 0.000 0.348 156 F C 1.610 177.401 175.800 -0.015 0.000 1.106 156 F CA -0.451 57.542 58.000 -0.012 0.000 1.163 156 F CB 1.542 40.544 39.000 0.003 0.000 1.129 156 F HN 0.622 nan 8.300 nan 0.000 0.516 157 T N 0.523 115.207 114.554 0.216 0.000 3.792 157 T HA 0.064 4.414 4.350 0.000 0.000 0.233 157 T C 0.251 175.005 174.700 0.089 0.000 0.860 157 T CA -0.733 61.427 62.100 0.100 0.000 0.915 157 T CB -1.688 67.212 68.868 0.053 0.000 1.216 157 T HN 0.595 nan 8.240 nan 0.000 0.664 158 N N 0.855 119.623 118.700 0.114 0.000 2.492 158 N HA 0.377 5.117 4.740 0.000 0.000 0.260 158 N C 0.487 176.014 175.510 0.027 0.000 1.215 158 N CA -0.877 52.197 53.050 0.040 0.000 0.923 158 N CB 0.698 39.212 38.487 0.044 0.000 1.092 158 N HN 0.359 nan 8.380 nan 0.000 0.448 159 A N 2.783 125.603 122.820 0.000 0.000 2.504 159 A HA 0.048 4.368 4.320 0.000 0.000 0.242 159 A C -0.473 177.121 177.584 0.017 0.000 1.100 159 A CA -0.927 51.114 52.037 0.006 0.000 0.786 159 A CB -0.389 18.606 19.000 -0.008 0.000 1.050 159 A HN 0.748 nan 8.150 nan 0.000 0.512 160 P HA -0.273 nan 4.420 nan 0.000 0.222 160 P C 1.350 178.664 177.300 0.023 0.000 1.154 160 P CA 2.252 65.367 63.100 0.025 0.000 0.874 160 P CB -0.270 31.442 31.700 0.020 0.000 0.787 161 G N -0.328 108.481 108.800 0.015 0.000 2.679 161 G HA2 -0.081 3.879 3.960 0.000 0.000 0.185 161 G HA3 -0.081 3.879 3.960 0.000 0.000 0.185 161 G C 0.293 175.207 174.900 0.022 0.000 1.656 161 G CA 0.500 45.608 45.100 0.014 0.000 0.892 161 G HN 0.270 nan 8.290 nan 0.000 0.389 173 D N 2.849 123.320 120.400 0.118 0.000 2.378 173 D HA 0.138 4.778 4.640 0.000 0.000 0.238 173 D C 0.491 176.900 176.300 0.182 0.000 1.180 173 D CA 0.153 54.236 54.000 0.139 0.000 0.895 173 D CB 0.467 41.343 40.800 0.126 0.000 1.192 173 D HN 0.359 nan 8.370 nan 0.000 0.438 174 I N -0.875 119.800 120.570 0.176 0.000 2.321 174 I HA 0.274 4.444 4.170 0.000 0.000 0.291 174 I C 0.270 176.524 176.117 0.229 0.000 0.998 174 I CA -0.458 60.921 61.300 0.132 0.000 1.227 174 I CB 0.178 38.200 38.000 0.036 0.000 1.368 174 I HN -0.012 nan 8.210 nan 0.000 0.466 175 T N 6.420 121.055 114.554 0.135 0.000 2.766 175 T HA 0.443 4.793 4.350 0.000 0.000 0.295 175 T C -0.202 174.664 174.700 0.277 0.000 1.024 175 T CA 0.353 62.584 62.100 0.219 0.000 1.018 175 T CB 0.536 69.441 68.868 0.062 0.000 1.002 175 T HN 0.453 nan 8.240 nan 0.000 0.532 176 F N 0.016 119.935 119.950 -0.052 0.000 2.538 176 F HA 0.565 5.092 4.527 0.000 0.000 0.325 176 F C 0.582 176.342 175.800 -0.067 0.000 1.066 176 F CA -0.915 57.051 58.000 -0.056 0.000 0.946 176 F CB 2.169 41.146 39.000 -0.038 0.000 1.199 176 F HN 0.396 nan 8.300 nan 0.000 0.473 177 S N 1.690 117.418 115.700 0.046 0.000 2.571 177 S HA 0.268 4.738 4.470 0.000 0.000 0.284 177 S C -1.002 173.569 174.600 -0.048 0.000 1.128 177 S CA -0.845 57.346 58.200 -0.015 0.000 0.970 177 S CB 1.241 64.398 63.200 -0.072 0.000 1.039 177 S HN 0.600 nan 8.310 nan 0.000 0.485 178 K N 3.290 123.658 120.400 -0.052 0.000 2.171 178 K HA 0.241 4.561 4.320 0.000 0.000 0.274 178 K C -0.241 176.256 176.600 -0.172 0.000 1.110 178 K CA -0.176 56.055 56.287 -0.093 0.000 0.952 178 K CB 0.281 32.745 32.500 -0.059 0.000 1.309 178 K HN 0.502 nan 8.250 nan 0.000 0.414 179 Q N 1.593 121.207 119.800 -0.310 0.000 2.240 179 Q HA 0.463 4.803 4.340 0.000 0.000 0.260 179 Q C -1.235 174.404 176.000 -0.601 0.000 1.018 179 Q CA -0.316 55.217 55.803 -0.450 0.000 0.898 179 Q CB 2.114 30.514 28.738 -0.563 0.000 1.301 179 Q HN 0.480 nan 8.270 nan 0.000 0.469 180 T N 0.764 115.037 114.554 -0.469 0.000 2.956 180 T HA 0.841 5.191 4.350 0.000 0.000 0.312 180 T C -1.582 173.041 174.700 -0.128 0.000 1.151 180 T CA -0.430 61.488 62.100 -0.302 0.000 1.024 180 T CB 1.516 70.288 68.868 -0.160 0.000 1.140 180 T HN 0.670 nan 8.240 nan 0.000 0.473 181 A N 2.990 125.833 122.820 0.038 0.000 2.355 181 A HA 0.834 5.154 4.320 0.000 0.000 0.324 181 A C -0.490 177.102 177.584 0.012 0.000 1.117 181 A CA -0.869 51.222 52.037 0.090 0.000 0.785 181 A CB 0.843 19.980 19.000 0.228 0.000 1.254 181 A HN 0.722 nan 8.150 nan 0.000 0.453 182 N N 0.536 119.237 118.700 0.000 0.000 2.405 182 N HA 0.391 5.131 4.740 0.000 0.000 0.299 182 N C -0.895 174.615 175.510 0.000 0.000 1.075 182 N CA -0.384 52.661 53.050 -0.008 0.000 0.884 182 N CB 2.001 40.482 38.487 -0.010 0.000 1.194 182 N HN 0.304 nan 8.380 nan 0.000 0.491 183 V N 3.207 123.122 119.914 0.002 0.000 2.372 183 V HA 0.102 4.222 4.120 0.000 0.000 0.261 183 V C 0.811 176.916 176.094 0.018 0.000 1.055 183 V CA -0.251 62.059 62.300 0.016 0.000 0.930 183 V CB -0.157 31.677 31.823 0.019 0.000 1.031 183 V HN 0.388 nan 8.190 nan 0.000 0.479 184 K N 2.965 123.379 120.400 0.023 0.000 2.258 184 K HA 0.618 4.938 4.320 0.000 0.000 0.240 184 K C 0.352 176.971 176.600 0.030 0.000 1.039 184 K CA -0.294 56.007 56.287 0.023 0.000 0.940 184 K CB 1.323 33.837 32.500 0.023 0.000 1.200 184 K HN 0.755 nan 8.250 nan 0.000 0.499 185 T N -1.682 112.891 114.554 0.032 0.000 2.921 185 T HA 0.601 4.951 4.350 0.000 0.000 0.297 185 T C -0.317 174.412 174.700 0.048 0.000 1.013 185 T CA -0.823 61.300 62.100 0.039 0.000 0.990 185 T CB 0.625 69.513 68.868 0.034 0.000 1.023 185 T HN 0.170 nan 8.240 nan 0.000 0.447 186 I N 2.377 122.981 120.570 0.056 0.000 2.498 186 I HA 0.820 4.990 4.170 0.000 0.000 0.301 186 I C 0.325 176.498 176.117 0.093 0.000 0.984 186 I CA -0.706 60.636 61.300 0.070 0.000 1.204 186 I CB 1.634 39.672 38.000 0.062 0.000 1.362 186 I HN 1.104 nan 8.210 nan 0.000 0.471 187 A N 3.991 126.887 122.820 0.128 0.000 2.549 187 A HA 0.733 5.053 4.320 0.000 0.000 0.297 187 A C -1.518 176.222 177.584 0.261 0.000 1.061 187 A CA -0.441 51.706 52.037 0.183 0.000 0.690 187 A CB 1.451 20.554 19.000 0.171 0.000 1.287 187 A HN 0.732 nan 8.150 nan 0.000 0.402 188 H N 2.711 121.889 119.070 0.181 0.000 3.018 188 H HA 0.525 5.081 4.556 0.000 0.000 0.334 188 H C -1.584 173.867 175.328 0.205 0.000 0.983 188 H CA -0.448 55.676 56.048 0.126 0.000 1.363 188 H CB 0.903 30.690 29.762 0.041 0.000 1.668 188 H HN 0.819 nan 8.280 nan 0.000 0.513 189 W N 4.293 125.592 121.300 -0.001 0.000 2.850 189 W HA 0.707 5.367 4.660 0.000 0.000 0.349 189 W C -1.561 174.992 176.519 0.058 0.000 1.133 189 W CA -1.216 56.174 57.345 0.074 0.000 1.117 189 W CB 0.746 30.217 29.460 0.018 0.000 1.442 189 W HN 0.394 nan 8.180 nan 0.000 0.575 190 V N 1.173 121.269 119.914 0.303 0.000 3.036 190 V HA 0.196 4.316 4.120 0.000 0.000 0.280 190 V C -1.263 174.960 176.094 0.214 0.000 1.497 190 V CA -0.399 62.002 62.300 0.169 0.000 0.982 190 V CB 2.102 34.048 31.823 0.205 0.000 1.171 190 V HN 0.718 nan 8.190 nan 0.000 0.444 191 Q N 2.536 122.450 119.800 0.190 0.000 2.249 191 Q HA 0.964 5.304 4.340 0.000 0.000 0.226 191 Q C -0.036 176.010 176.000 0.077 0.000 0.983 191 Q CA 0.635 56.521 55.803 0.139 0.000 0.930 191 Q CB 1.785 30.614 28.738 0.151 0.000 1.193 191 Q HN 1.502 nan 8.270 nan 0.000 0.508 192 A N -0.107 122.731 122.820 0.030 0.000 2.456 192 A HA 0.573 4.893 4.320 0.000 0.000 0.294 192 A C -1.397 176.186 177.584 -0.002 0.000 1.057 192 A CA -0.340 51.696 52.037 -0.002 0.000 0.623 192 A CB 0.515 19.417 19.000 -0.163 0.000 1.338 192 A HN 0.623 nan 8.150 nan 0.000 0.464 193 S N 0.078 115.779 115.700 0.002 0.000 2.411 193 S HA 0.331 4.801 4.470 0.000 0.000 0.294 193 S C 1.160 175.756 174.600 -0.008 0.000 1.115 193 S CA 0.355 58.559 58.200 0.007 0.000 1.071 193 S CB 0.626 63.838 63.200 0.019 0.000 0.967 193 S HN 1.149 nan 8.310 nan 0.000 0.488 194 R N 4.208 124.708 120.500 -0.001 0.000 2.113 194 R HA -0.271 4.069 4.340 0.000 0.000 0.244 194 R C 2.040 178.342 176.300 0.002 0.000 1.142 194 R CA 2.429 58.529 56.100 -0.000 0.000 0.953 194 R CB -0.796 29.517 30.300 0.022 0.000 0.860 194 R HN 0.951 nan 8.270 nan 0.000 0.438 195 Q N 0.414 120.218 119.800 0.007 0.000 1.927 195 Q HA -0.163 4.177 4.340 0.000 0.000 0.210 195 Q C 2.130 178.136 176.000 0.010 0.000 1.001 195 Q CA 2.275 58.083 55.803 0.008 0.000 0.862 195 Q CB -0.770 27.973 28.738 0.007 0.000 0.934 195 Q HN 0.260 nan 8.270 nan 0.000 0.420 196 V N 1.338 121.261 119.914 0.014 0.000 2.261 196 V HA -0.291 3.829 4.120 0.000 0.000 0.246 196 V C 2.610 178.717 176.094 0.022 0.000 1.047 196 V CA 2.064 64.377 62.300 0.022 0.000 1.015 196 V CB -0.909 30.933 31.823 0.031 0.000 0.642 196 V HN 0.503 nan 8.190 nan 0.000 0.446 197 M N 0.939 120.547 119.600 0.012 0.000 2.110 197 M HA -0.240 4.240 4.480 0.000 0.000 0.257 197 M C 1.649 177.946 176.300 -0.006 0.000 1.071 197 M CA 2.070 57.366 55.300 -0.007 0.000 1.096 197 M CB -1.300 31.252 32.600 -0.079 0.000 1.300 197 M HN 0.402 nan 8.290 nan 0.000 0.411 198 D N 0.506 120.901 120.400 -0.008 0.000 2.368 198 D HA -0.075 4.565 4.640 0.000 0.000 0.250 198 D C 0.234 176.539 176.300 0.008 0.000 1.142 198 D CA 0.567 54.566 54.000 -0.001 0.000 0.925 198 D CB -0.006 40.796 40.800 0.002 0.000 0.896 198 D HN 0.486 nan 8.370 nan 0.000 0.525 199 D N -0.672 119.736 120.400 0.013 0.000 2.480 199 D HA 0.192 4.832 4.640 0.000 0.000 0.243 199 D C 0.356 176.669 176.300 0.021 0.000 1.120 199 D CA 0.096 54.106 54.000 0.016 0.000 0.835 199 D CB 0.866 41.675 40.800 0.016 0.000 1.204 199 D HN 0.059 nan 8.370 nan 0.000 0.513 200 A N 0.382 123.219 122.820 0.028 0.000 2.479 200 A HA 0.612 4.932 4.320 0.000 0.000 0.296 200 A C -2.223 175.385 177.584 0.041 0.000 1.121 200 A CA -1.295 50.762 52.037 0.033 0.000 0.743 200 A CB 1.419 20.442 19.000 0.038 0.000 1.323 200 A HN -0.263 nan 8.150 nan 0.000 0.415 201 P HA -0.141 nan 4.420 nan 0.000 0.231 201 P C 1.615 178.951 177.300 0.061 0.000 1.158 201 P CA 1.359 64.482 63.100 0.040 0.000 0.763 201 P CB -0.229 31.488 31.700 0.027 0.000 0.805 202 M N -1.917 117.728 119.600 0.075 0.000 2.073 202 M HA -0.199 4.281 4.480 0.000 0.000 0.258 202 M C 1.957 178.364 176.300 0.179 0.000 1.070 202 M CA 1.961 57.330 55.300 0.114 0.000 1.103 202 M CB -1.799 30.888 32.600 0.146 0.000 1.321 202 M HN -0.083 nan 8.290 nan 0.000 0.405 203 L N 1.190 122.505 121.223 0.154 0.000 1.963 203 L HA -0.285 4.055 4.340 0.000 0.000 0.220 203 L C 2.749 179.694 176.870 0.125 0.000 1.076 203 L CA 2.722 57.641 54.840 0.132 0.000 0.772 203 L CB -1.139 40.945 42.059 0.042 0.000 0.892 203 L HN 0.540 nan 8.230 nan 0.000 0.435 204 Q N -0.065 119.781 119.800 0.076 0.000 2.103 204 Q HA -0.279 4.061 4.340 0.000 0.000 0.213 204 Q C 2.277 178.320 176.000 0.072 0.000 1.008 204 Q CA 3.143 58.982 55.803 0.059 0.000 0.879 204 Q CB -0.736 28.026 28.738 0.040 0.000 0.946 204 Q HN 0.817 nan 8.270 nan 0.000 0.413 205 S N -1.532 114.212 115.700 0.074 0.000 2.436 205 S HA -0.105 4.365 4.470 0.000 0.000 0.228 205 S C 1.876 176.524 174.600 0.080 0.000 1.014 205 S CA 0.611 58.842 58.200 0.052 0.000 0.950 205 S CB -0.752 62.460 63.200 0.020 0.000 0.784 205 S HN 0.510 nan 8.310 nan 0.000 0.504 206 Y N 2.482 122.785 120.300 0.004 0.000 2.053 206 Y HA -0.139 4.412 4.550 0.000 0.000 0.277 206 Y C 1.885 177.792 175.900 0.012 0.000 1.159 206 Y CA 1.485 59.591 58.100 0.011 0.000 1.125 206 Y CB -0.708 37.765 38.460 0.021 0.000 0.969 206 Y HN 0.201 nan 8.280 nan 0.000 0.492 207 I N 0.667 121.422 120.570 0.309 0.000 2.264 207 I HA -0.330 3.840 4.170 0.000 0.000 0.248 207 I C 1.985 178.160 176.117 0.097 0.000 1.111 207 I CA 1.469 62.883 61.300 0.190 0.000 1.382 207 I CB -1.149 36.920 38.000 0.114 0.000 1.060 207 I HN 0.305 nan 8.210 nan 0.000 0.418 208 N N 1.121 119.862 118.700 0.069 0.000 2.006 208 N HA -0.239 4.501 4.740 0.000 0.000 0.193 208 N C 1.334 176.856 175.510 0.020 0.000 1.090 208 N CA 1.886 54.955 53.050 0.032 0.000 0.883 208 N CB -0.514 37.980 38.487 0.011 0.000 1.063 208 N HN 0.377 nan 8.380 nan 0.000 0.430 209 N N 0.203 118.882 118.700 -0.035 0.000 2.430 209 N HA -0.135 4.605 4.740 0.000 0.000 0.186 209 N C 1.443 176.935 175.510 -0.031 0.000 1.032 209 N CA 0.823 53.806 53.050 -0.112 0.000 0.893 209 N CB -0.016 38.356 38.487 -0.191 0.000 0.957 209 N HN 0.232 nan 8.380 nan 0.000 0.442 210 R N 0.425 120.921 120.500 -0.006 0.000 2.040 210 R HA 0.326 4.666 4.340 0.000 0.000 0.209 210 R C 1.717 178.002 176.300 -0.024 0.000 1.281 210 R CA 0.449 56.557 56.100 0.014 0.000 1.064 210 R CB -0.595 29.666 30.300 -0.067 0.000 0.950 210 R HN 0.064 nan 8.270 nan 0.000 0.462 211 L N 0.347 121.551 121.223 -0.032 0.000 1.961 211 L HA -0.129 4.211 4.340 0.000 0.000 0.209 211 L C 2.373 179.070 176.870 -0.288 0.000 1.075 211 L CA 1.181 55.877 54.840 -0.241 0.000 0.749 211 L CB -0.520 41.537 42.059 -0.004 0.000 0.890 211 L HN 0.236 nan 8.230 nan 0.000 0.433 212 M N -0.865 118.687 119.600 -0.079 0.000 2.108 212 M HA -0.267 4.213 4.480 0.000 0.000 0.261 212 M C 2.355 178.646 176.300 -0.015 0.000 1.066 212 M CA 1.816 57.094 55.300 -0.037 0.000 1.107 212 M CB -1.483 31.127 32.600 0.016 0.000 1.356 212 M HN 0.228 nan 8.290 nan 0.000 0.406 213 Y N 1.145 121.372 120.300 -0.121 0.000 2.145 213 Y HA -0.097 4.453 4.550 0.000 0.000 0.286 213 Y C 2.377 178.210 175.900 -0.112 0.000 1.145 213 Y CA 1.837 59.880 58.100 -0.096 0.000 1.148 213 Y CB -0.909 37.502 38.460 -0.082 0.000 0.981 213 Y HN 0.211 nan 8.280 nan 0.000 0.507 214 G N 0.244 108.885 108.800 -0.266 0.000 2.414 214 G HA2 -0.260 3.700 3.960 0.000 0.000 0.215 214 G HA3 -0.260 3.700 3.960 0.000 0.000 0.215 214 G C 1.622 176.407 174.900 -0.192 0.000 1.188 214 G CA 0.933 45.849 45.100 -0.306 0.000 0.783 214 G HN 0.447 nan 8.290 nan 0.000 0.537 215 L N 1.634 122.701 121.223 -0.259 0.000 1.971 215 L HA -0.013 4.327 4.340 0.000 0.000 0.215 215 L C 3.107 179.949 176.870 -0.048 0.000 1.072 215 L CA 2.542 57.352 54.840 -0.050 0.000 0.758 215 L CB -0.927 41.108 42.059 -0.039 0.000 0.889 215 L HN 0.256 nan 8.230 nan 0.000 0.433 216 A N -0.639 122.133 122.820 -0.080 0.000 1.917 216 A HA -0.256 4.064 4.320 0.000 0.000 0.219 216 A C 2.404 179.930 177.584 -0.098 0.000 1.182 216 A CA 2.235 54.232 52.037 -0.067 0.000 0.633 216 A CB -1.127 17.841 19.000 -0.053 0.000 0.819 216 A HN 0.607 nan 8.150 nan 0.000 0.448 217 L N -0.597 120.519 121.223 -0.179 0.000 2.017 217 L HA -0.187 4.153 4.340 0.000 0.000 0.208 217 L C 2.552 179.359 176.870 -0.105 0.000 1.073 217 L CA 2.361 57.082 54.840 -0.198 0.000 0.745 217 L CB -0.310 41.532 42.059 -0.362 0.000 0.894 217 L HN 0.486 nan 8.230 nan 0.000 0.432 218 K N -0.088 120.274 120.400 -0.064 0.000 2.209 218 K HA -0.276 4.044 4.320 0.000 0.000 0.204 218 K C 1.951 178.547 176.600 -0.006 0.000 1.048 218 K CA 1.634 57.913 56.287 -0.014 0.000 0.940 218 K CB -0.096 32.428 32.500 0.041 0.000 0.729 218 K HN 0.476 nan 8.250 nan 0.000 0.451 219 E N 1.044 121.237 120.200 -0.011 0.000 2.049 219 E HA -0.256 4.094 4.350 0.000 0.000 0.198 219 E C 1.563 178.159 176.600 -0.006 0.000 1.007 219 E CA 1.825 58.224 56.400 -0.002 0.000 0.809 219 E CB 0.012 29.706 29.700 -0.008 0.000 0.749 219 E HN 0.406 nan 8.360 nan 0.000 0.450 220 E N -0.476 119.709 120.200 -0.024 0.000 2.130 220 E HA -0.193 4.157 4.350 0.000 0.000 0.196 220 E C 2.086 178.681 176.600 -0.009 0.000 0.998 220 E CA 0.771 57.156 56.400 -0.025 0.000 0.806 220 E CB -0.369 29.305 29.700 -0.044 0.000 0.738 220 E HN 0.485 nan 8.360 nan 0.000 0.459 221 G N 0.971 109.765 108.800 -0.009 0.000 2.517 221 G HA2 -0.297 3.663 3.960 0.000 0.000 0.222 221 G HA3 -0.297 3.663 3.960 0.000 0.000 0.222 221 G C 1.533 176.442 174.900 0.015 0.000 1.109 221 G CA 0.771 45.872 45.100 0.001 0.000 0.746 221 G HN 0.131 nan 8.290 nan 0.000 0.576 222 Q N -0.686 119.127 119.800 0.020 0.000 2.287 222 Q HA 0.175 4.515 4.340 0.000 0.000 0.201 222 Q C 2.594 178.623 176.000 0.048 0.000 0.946 222 Q CA 0.264 56.087 55.803 0.033 0.000 0.868 222 Q CB -0.424 28.334 28.738 0.034 0.000 0.967 222 Q HN 0.420 nan 8.270 nan 0.000 0.516 223 L N 0.691 121.939 121.223 0.042 0.000 2.456 223 L HA -0.093 4.247 4.340 0.000 0.000 0.224 223 L C 1.885 178.790 176.870 0.057 0.000 1.148 223 L CA 1.078 55.953 54.840 0.058 0.000 0.825 223 L CB -0.525 41.552 42.059 0.029 0.000 0.937 223 L HN 0.170 nan 8.230 nan 0.000 0.450 224 L N -0.849 120.397 121.223 0.038 0.000 2.738 224 L HA 0.227 4.567 4.340 0.000 0.000 0.178 224 L C 0.780 177.676 176.870 0.042 0.000 1.281 224 L CA 0.861 55.721 54.840 0.033 0.000 0.864 224 L CB -0.356 41.708 42.059 0.008 0.000 1.224 224 L HN 0.238 nan 8.230 nan 0.000 0.520 225 N N 1.355 120.074 118.700 0.032 0.000 2.455 225 N HA 0.117 4.857 4.740 0.000 0.000 0.258 225 N C 0.420 175.950 175.510 0.034 0.000 1.158 225 N CA 0.128 53.196 53.050 0.031 0.000 0.893 225 N CB 0.169 38.669 38.487 0.023 0.000 1.173 225 N HN 0.325 nan 8.380 nan 0.000 0.503 226 G N 0.236 109.063 108.800 0.046 0.000 2.559 226 G HA2 -0.093 3.867 3.960 0.000 0.000 0.235 226 G HA3 -0.093 3.867 3.960 0.000 0.000 0.235 226 G C 0.515 175.435 174.900 0.033 0.000 1.266 226 G CA -0.024 45.100 45.100 0.041 0.000 0.847 226 G HN 0.136 nan 8.290 nan 0.000 0.583 227 D N -0.497 119.917 120.400 0.023 0.000 2.389 227 D HA 0.170 4.810 4.640 0.000 0.000 0.206 227 D C 1.781 178.085 176.300 0.008 0.000 1.055 227 D CA 0.986 54.995 54.000 0.016 0.000 0.856 227 D CB -0.228 40.581 40.800 0.015 0.000 0.957 227 D HN 0.872 nan 8.370 nan 0.000 0.509 228 G N 1.262 110.064 108.800 0.004 0.000 2.371 228 G HA2 -0.212 3.748 3.960 0.000 0.000 0.299 228 G HA3 -0.212 3.748 3.960 0.000 0.000 0.299 228 G C 0.144 175.040 174.900 -0.007 0.000 1.014 228 G CA 0.899 45.994 45.100 -0.009 0.000 1.097 228 G HN 0.639 nan 8.290 nan 0.000 0.512 229 T N -3.189 111.365 114.554 0.000 0.000 2.993 229 T HA 0.858 5.208 4.350 0.000 0.000 0.312 229 T C 1.256 175.958 174.700 0.004 0.000 1.115 229 T CA 0.614 62.714 62.100 0.000 0.000 1.027 229 T CB 2.031 70.900 68.868 0.002 0.000 1.116 229 T HN 2.157 nan 8.240 nan 0.000 0.464 230 G N 3.402 112.203 108.800 0.002 0.000 2.634 230 G HA2 -0.337 3.623 3.960 0.000 0.000 0.318 230 G HA3 -0.337 3.623 3.960 0.000 0.000 0.318 230 G C 0.290 175.194 174.900 0.006 0.000 1.207 230 G CA 0.919 46.022 45.100 0.004 0.000 0.987 230 G HN 0.872 nan 8.290 nan 0.000 0.547 231 D N 2.157 122.564 120.400 0.012 0.000 2.339 231 D HA 0.191 4.831 4.640 0.000 0.000 0.217 231 D C 0.718 177.030 176.300 0.020 0.000 1.050 231 D CA 0.030 54.040 54.000 0.016 0.000 0.856 231 D CB 0.020 40.833 40.800 0.022 0.000 0.922 231 D HN 0.301 nan 8.370 nan 0.000 0.518 232 N N 0.810 119.521 118.700 0.017 0.000 2.518 232 N HA 0.229 4.969 4.740 0.000 0.000 0.283 232 N C -0.063 175.455 175.510 0.013 0.000 1.119 232 N CA -0.241 52.820 53.050 0.018 0.000 0.983 232 N CB 1.593 40.091 38.487 0.017 0.000 1.139 232 N HN 0.074 nan 8.380 nan 0.000 0.465 233 L N 0.542 121.776 121.223 0.018 0.000 2.421 233 L HA 0.205 4.545 4.340 0.000 0.000 0.263 233 L C 1.189 178.061 176.870 0.003 0.000 1.122 233 L CA -0.490 54.357 54.840 0.011 0.000 0.804 233 L CB 0.618 42.694 42.059 0.028 0.000 1.150 233 L HN 0.444 nan 8.230 nan 0.000 0.457 234 E N 1.235 121.411 120.200 -0.039 0.000 1.985 234 E HA 0.111 4.461 4.350 0.000 0.000 0.268 234 E C 0.116 176.733 176.600 0.029 0.000 1.219 234 E CA -0.460 55.900 56.400 -0.067 0.000 0.942 234 E CB 0.488 30.061 29.700 -0.212 0.000 1.045 234 E HN 0.690 nan 8.360 nan 0.000 0.413 235 G N 3.749 112.603 108.800 0.091 0.000 2.484 235 G HA2 -0.046 3.914 3.960 0.000 0.000 0.235 235 G HA3 -0.046 3.914 3.960 0.000 0.000 0.235 235 G C 0.983 176.045 174.900 0.270 0.000 1.282 235 G CA -0.460 44.730 45.100 0.151 0.000 0.857 235 G HN 0.651 nan 8.290 nan 0.000 0.571 236 L N 1.696 123.032 121.223 0.188 0.000 1.970 236 L HA -0.183 4.157 4.340 0.000 0.000 0.212 236 L C 2.804 179.681 176.870 0.013 0.000 1.071 236 L CA 1.701 56.543 54.840 0.002 0.000 0.751 236 L CB -0.506 41.518 42.059 -0.058 0.000 0.889 236 L HN 0.525 nan 8.230 nan 0.000 0.432 237 N N 0.307 119.021 118.700 0.024 0.000 2.060 237 N HA -0.259 4.481 4.740 0.000 0.000 0.195 237 N C 1.670 177.186 175.510 0.009 0.000 1.028 237 N CA 1.399 54.450 53.050 0.001 0.000 0.861 237 N CB -0.315 38.176 38.487 0.007 0.000 1.029 237 N HN 0.238 nan 8.380 nan 0.000 0.428 238 K N 0.322 120.745 120.400 0.039 0.000 2.360 238 K HA -0.059 4.261 4.320 0.000 0.000 0.201 238 K C 0.929 177.553 176.600 0.040 0.000 1.046 238 K CA 0.786 57.094 56.287 0.036 0.000 0.940 238 K CB 0.216 32.742 32.500 0.043 0.000 0.748 238 K HN 0.056 nan 8.250 nan 0.000 0.465 239 V N 0.291 120.246 119.914 0.068 0.000 3.048 239 V HA 0.175 4.295 4.120 0.000 0.000 0.241 239 V C 0.911 177.002 176.094 -0.004 0.000 1.129 239 V CA 0.461 62.805 62.300 0.073 0.000 1.128 239 V CB 0.067 32.042 31.823 0.253 0.000 0.849 239 V HN 0.333 nan 8.190 nan 0.000 0.475 240 A N 0.843 123.634 122.820 -0.049 0.000 2.614 240 A HA 0.201 4.521 4.320 0.000 0.000 0.231 240 A C 0.611 178.146 177.584 -0.083 0.000 1.076 240 A CA 0.799 52.773 52.037 -0.104 0.000 0.767 240 A CB -0.273 18.654 19.000 -0.121 0.000 1.012 240 A HN 0.390 nan 8.150 nan 0.000 0.512 241 T N 1.554 116.048 114.554 -0.099 0.000 2.845 241 T HA 0.533 4.883 4.350 0.000 0.000 0.288 241 T C 0.815 175.477 174.700 -0.064 0.000 0.980 241 T CA 0.325 62.380 62.100 -0.075 0.000 1.071 241 T CB 1.178 69.997 68.868 -0.082 0.000 0.941 241 T HN 1.172 nan 8.240 nan 0.000 0.487 242 A N 2.389 125.183 122.820 -0.044 0.000 2.455 242 A HA 0.259 4.579 4.320 0.000 0.000 0.244 242 A C -0.318 177.272 177.584 0.010 0.000 1.099 242 A CA -0.114 51.909 52.037 -0.024 0.000 0.786 242 A CB -0.208 18.783 19.000 -0.015 0.000 1.051 242 A HN 0.811 nan 8.150 nan 0.000 0.508 243 Y N 0.172 120.410 120.300 -0.103 0.000 2.313 243 Y HA 0.393 4.943 4.550 0.000 0.000 0.332 243 Y C 0.005 175.892 175.900 -0.023 0.000 1.071 243 Y CA -1.064 56.993 58.100 -0.072 0.000 1.169 243 Y CB 0.905 39.317 38.460 -0.081 0.000 1.192 243 Y HN 0.709 nan 8.280 nan 0.000 0.487 244 D N 3.984 124.000 120.400 -0.641 0.000 2.435 244 D HA 0.092 4.732 4.640 0.000 0.000 0.230 244 D C 0.565 176.339 176.300 -0.877 0.000 1.215 244 D CA 0.244 53.911 54.000 -0.554 0.000 0.947 244 D CB 0.501 41.117 40.800 -0.307 0.000 1.048 244 D HN 0.717 nan 8.370 nan 0.000 0.512 245 T N 0.845 115.031 114.554 -0.614 0.000 3.077 245 T HA -0.160 4.190 4.350 0.000 0.000 0.269 245 T C 1.907 176.466 174.700 -0.235 0.000 1.146 245 T CA 0.783 62.669 62.100 -0.356 0.000 1.091 245 T CB -0.086 68.748 68.868 -0.057 0.000 0.892 245 T HN 0.350 nan 8.240 nan 0.000 0.533 246 S N 0.554 116.112 115.700 -0.238 0.000 2.419 246 S HA 0.017 4.487 4.470 0.000 0.000 0.233 246 S C 1.809 176.316 174.600 -0.155 0.000 1.016 246 S CA 0.650 58.761 58.200 -0.147 0.000 0.974 246 S CB -0.311 62.822 63.200 -0.111 0.000 0.786 246 S HN 0.501 nan 8.310 nan 0.000 0.492 247 L N 1.860 122.946 121.223 -0.228 0.000 2.049 247 L HA 0.015 4.355 4.340 0.000 0.000 0.203 247 L C 1.025 177.602 176.870 -0.489 0.000 1.074 247 L CA 0.487 55.168 54.840 -0.265 0.000 0.749 247 L CB -0.871 41.059 42.059 -0.215 0.000 0.907 247 L HN 0.437 nan 8.230 nan 0.000 0.439 248 N N 1.673 120.024 118.700 -0.581 0.000 2.395 248 N HA 0.170 4.910 4.740 0.000 0.000 0.246 248 N C -0.449 174.974 175.510 -0.145 0.000 1.246 248 N CA 0.533 53.311 53.050 -0.453 0.000 0.879 248 N CB 1.224 39.698 38.487 -0.021 0.000 1.098 248 N HN 0.150 nan 8.380 nan 0.000 0.444 249 A N 1.129 123.939 122.820 -0.017 0.000 2.524 249 A HA 0.605 4.925 4.320 0.000 0.000 0.286 249 A C -0.162 177.457 177.584 0.058 0.000 1.203 249 A CA -0.809 51.238 52.037 0.016 0.000 0.736 249 A CB 0.378 19.394 19.000 0.027 0.000 1.322 249 A HN 0.639 nan 8.150 nan 0.000 0.424 250 T N 0.766 115.348 114.554 0.047 0.000 2.923 250 T HA 0.350 4.700 4.350 0.000 0.000 0.320 250 T C 1.243 175.983 174.700 0.066 0.000 1.074 250 T CA 1.772 63.903 62.100 0.052 0.000 1.131 250 T CB -0.211 68.680 68.868 0.039 0.000 1.058 250 T HN 2.313 nan 8.240 nan 0.000 0.535 251 G N 2.363 111.202 108.800 0.065 0.000 2.371 251 G HA2 -0.180 3.780 3.960 0.000 0.000 0.299 251 G HA3 -0.180 3.780 3.960 0.000 0.000 0.299 251 G C -0.581 174.372 174.900 0.088 0.000 1.014 251 G CA -0.253 44.888 45.100 0.068 0.000 1.097 251 G HN 0.796 nan 8.290 nan 0.000 0.512 252 D N 0.617 121.081 120.400 0.108 0.000 2.454 252 D HA 0.450 5.090 4.640 0.000 0.000 0.247 252 D C 1.093 177.471 176.300 0.129 0.000 1.129 252 D CA 0.409 54.494 54.000 0.142 0.000 0.877 252 D CB 1.023 41.952 40.800 0.215 0.000 1.082 252 D HN 0.471 nan 8.370 nan 0.000 0.537 253 T N -0.681 113.941 114.554 0.112 0.000 2.795 253 T HA 0.090 4.440 4.350 0.000 0.000 0.314 253 T C 1.525 176.301 174.700 0.127 0.000 1.069 253 T CA -0.300 61.861 62.100 0.102 0.000 1.071 253 T CB 1.199 70.116 68.868 0.083 0.000 0.988 253 T HN 0.263 nan 8.240 nan 0.000 0.543 254 R N 1.019 121.599 120.500 0.134 0.000 2.139 254 R HA -0.145 4.195 4.340 0.000 0.000 0.243 254 R C 2.801 179.205 176.300 0.174 0.000 1.145 254 R CA 1.399 57.614 56.100 0.190 0.000 0.976 254 R CB -1.070 29.393 30.300 0.271 0.000 0.866 254 R HN 0.843 nan 8.270 nan 0.000 0.449 255 A N 1.694 124.625 122.820 0.185 0.000 1.883 255 A HA -0.240 4.080 4.320 0.000 0.000 0.217 255 A C 1.513 179.243 177.584 0.244 0.000 1.186 255 A CA 2.119 54.337 52.037 0.300 0.000 0.624 255 A CB -0.518 18.682 19.000 0.333 0.000 0.822 255 A HN 0.241 nan 8.150 nan 0.000 0.444 256 D N 0.082 120.575 120.400 0.154 0.000 2.104 256 D HA -0.151 4.489 4.640 0.000 0.000 0.194 256 D C 1.743 178.058 176.300 0.025 0.000 0.994 256 D CA 1.420 55.447 54.000 0.044 0.000 0.830 256 D CB -0.369 40.493 40.800 0.103 0.000 0.959 256 D HN 0.547 nan 8.370 nan 0.000 0.452 257 I N 0.262 120.923 120.570 0.152 0.000 2.113 257 I HA -0.301 3.869 4.170 0.000 0.000 0.242 257 I C 1.959 178.096 176.117 0.035 0.000 1.064 257 I CA 0.905 62.292 61.300 0.145 0.000 1.320 257 I CB -0.339 37.558 38.000 -0.172 0.000 1.028 257 I HN -0.001 nan 8.210 nan 0.000 0.406 258 I N 1.205 121.753 120.570 -0.036 0.000 2.264 258 I HA -0.270 3.900 4.170 0.000 0.000 0.248 258 I C 2.707 178.898 176.117 0.124 0.000 1.111 258 I CA 1.687 63.010 61.300 0.038 0.000 1.382 258 I CB -0.916 37.165 38.000 0.135 0.000 1.060 258 I HN 0.176 nan 8.210 nan 0.000 0.418 259 A N -0.258 122.608 122.820 0.075 0.000 1.940 259 A HA -0.250 4.070 4.320 0.000 0.000 0.219 259 A C 2.251 179.833 177.584 -0.003 0.000 1.176 259 A CA 1.825 53.845 52.037 -0.028 0.000 0.631 259 A CB -0.894 18.005 19.000 -0.168 0.000 0.814 259 A HN 0.493 nan 8.150 nan 0.000 0.446 260 H N -0.475 118.710 119.070 0.192 0.000 2.333 260 H HA 0.027 4.583 4.556 0.000 0.000 0.302 260 H C 2.646 178.186 175.328 0.354 0.000 1.075 260 H CA 1.298 57.516 56.048 0.284 0.000 1.348 260 H CB -0.764 29.208 29.762 0.350 0.000 1.393 260 H HN 0.523 nan 8.280 nan 0.000 0.509 261 A N 1.798 124.876 122.820 0.429 0.000 1.859 261 A HA -0.188 4.132 4.320 0.000 0.000 0.217 261 A C 2.634 180.359 177.584 0.235 0.000 1.198 261 A CA 1.856 54.096 52.037 0.337 0.000 0.629 261 A CB -1.127 18.019 19.000 0.242 0.000 0.830 261 A HN 0.333 nan 8.150 nan 0.000 0.446 262 I N -1.653 119.036 120.570 0.198 0.000 2.290 262 I HA -0.354 3.816 4.170 0.000 0.000 0.253 262 I C 2.477 178.693 176.117 0.166 0.000 1.112 262 I CA 2.242 63.635 61.300 0.154 0.000 1.377 262 I CB -0.535 37.540 38.000 0.125 0.000 1.060 262 I HN 0.639 nan 8.210 nan 0.000 0.428 263 Y N 1.596 121.958 120.300 0.102 0.000 2.114 263 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 263 Y C 2.716 178.669 175.900 0.089 0.000 1.119 263 Y CA 1.820 59.973 58.100 0.089 0.000 1.108 263 Y CB -0.952 37.569 38.460 0.103 0.000 0.995 263 Y HN 0.110 nan 8.280 nan 0.000 0.491 264 Q N -0.077 119.535 119.800 -0.315 0.000 2.242 264 Q HA -0.202 4.138 4.340 0.000 0.000 0.211 264 Q C 1.845 177.682 176.000 -0.272 0.000 0.992 264 Q CA 2.488 58.054 55.803 -0.396 0.000 0.889 264 Q CB -0.274 28.429 28.738 -0.058 0.000 0.913 264 Q HN 0.473 nan 8.270 nan 0.000 0.422 265 V N -0.154 119.680 119.914 -0.133 0.000 3.141 265 V HA -0.134 3.986 4.120 0.000 0.000 0.265 265 V C 1.943 177.996 176.094 -0.070 0.000 1.126 265 V CA 1.728 63.975 62.300 -0.088 0.000 1.141 265 V CB -0.295 31.512 31.823 -0.028 0.000 0.743 265 V HN 0.377 nan 8.190 nan 0.000 0.492 266 T N -0.667 113.815 114.554 -0.119 0.000 2.976 266 T HA -0.044 4.306 4.350 0.000 0.000 0.257 266 T C 1.745 176.411 174.700 -0.057 0.000 1.051 266 T CA 0.527 62.601 62.100 -0.043 0.000 1.141 266 T CB -0.106 68.771 68.868 0.015 0.000 0.881 266 T HN 0.476 nan 8.240 nan 0.000 0.461 267 E N 1.769 121.855 120.200 -0.190 0.000 2.393 267 E HA -0.099 4.251 4.350 0.000 0.000 0.201 267 E C 1.916 178.494 176.600 -0.035 0.000 1.025 267 E CA 0.944 57.275 56.400 -0.116 0.000 0.856 267 E CB -0.232 29.357 29.700 -0.185 0.000 0.771 267 E HN 0.577 nan 8.360 nan 0.000 0.526 268 S N -0.321 115.365 115.700 -0.024 0.000 2.597 268 S HA 0.071 4.541 4.470 0.000 0.000 0.224 268 S C 0.434 175.158 174.600 0.206 0.000 0.955 268 S CA -0.107 58.095 58.200 0.004 0.000 0.933 268 S CB 0.014 63.142 63.200 -0.121 0.000 0.788 268 S HN 0.213 nan 8.310 nan 0.000 0.488 269 E N -0.884 119.433 120.200 0.195 0.000 3.496 269 E HA -0.188 4.162 4.350 0.000 0.000 0.300 269 E C -1.116 175.646 176.600 0.270 0.000 0.877 269 E CA 0.816 57.350 56.400 0.223 0.000 1.050 269 E CB -1.606 28.232 29.700 0.230 0.000 1.532 269 E HN 0.621 nan 8.360 nan 0.000 0.447 270 F N 0.239 120.170 119.950 -0.032 0.000 2.532 270 F HA 0.406 4.934 4.527 0.000 0.000 0.321 270 F C 0.636 176.419 175.800 -0.028 0.000 1.089 270 F CA -0.837 57.144 58.000 -0.031 0.000 0.926 270 F CB 1.984 40.954 39.000 -0.051 0.000 1.168 270 F HN -0.317 nan 8.300 nan 0.000 0.459 271 S N 1.400 117.164 115.700 0.107 0.000 2.585 271 S HA 0.692 5.162 4.470 0.000 0.000 0.277 271 S C 0.069 174.725 174.600 0.093 0.000 1.241 271 S CA -0.777 57.468 58.200 0.076 0.000 1.041 271 S CB 1.357 64.578 63.200 0.035 0.000 0.987 271 S HN 0.807 nan 8.310 nan 0.000 0.512 272 A N 1.765 124.635 122.820 0.084 0.000 2.547 272 A HA 0.260 4.580 4.320 0.000 0.000 0.233 272 A C 1.247 178.900 177.584 0.115 0.000 1.067 272 A CA 0.008 52.104 52.037 0.099 0.000 0.763 272 A CB 0.049 19.109 19.000 0.101 0.000 1.007 272 A HN 0.752 nan 8.150 nan 0.000 0.506 273 S N -0.194 115.608 115.700 0.169 0.000 2.641 273 S HA 0.491 4.961 4.470 0.000 0.000 0.239 273 S C 0.702 175.359 174.600 0.095 0.000 1.081 273 S CA 0.815 59.103 58.200 0.147 0.000 0.904 273 S CB 0.121 63.442 63.200 0.202 0.000 0.803 273 S HN 1.690 nan 8.310 nan 0.000 0.510 274 G N 0.292 109.158 108.800 0.111 0.000 2.559 274 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 274 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 274 G C -1.963 172.923 174.900 -0.024 0.000 1.424 274 G CA -0.712 44.370 45.100 -0.031 0.000 0.786 274 G HN 0.244 nan 8.290 nan 0.000 0.485 275 I N 0.333 120.827 120.570 -0.126 0.000 2.465 275 I HA 0.402 4.572 4.170 0.000 0.000 0.291 275 I C -0.464 175.532 176.117 -0.202 0.000 1.014 275 I CA -1.152 60.085 61.300 -0.105 0.000 1.093 275 I CB 2.382 40.309 38.000 -0.122 0.000 1.267 275 I HN 0.132 nan 8.210 nan 0.000 0.431 276 V N 7.250 127.090 119.914 -0.123 0.000 2.318 276 V HA 0.432 4.552 4.120 0.000 0.000 0.271 276 V C 0.051 176.114 176.094 -0.052 0.000 1.030 276 V CA -0.231 61.988 62.300 -0.136 0.000 0.844 276 V CB 0.952 32.712 31.823 -0.104 0.000 1.015 276 V HN 0.475 nan 8.190 nan 0.000 0.460 277 L N 3.638 124.788 121.223 -0.121 0.000 2.333 277 L HA 0.585 4.925 4.340 0.000 0.000 0.263 277 L C -0.049 176.804 176.870 -0.028 0.000 1.014 277 L CA -0.706 54.103 54.840 -0.051 0.000 0.820 277 L CB 2.499 44.442 42.059 -0.193 0.000 1.352 277 L HN 0.548 nan 8.230 nan 0.000 0.421 278 N N 1.895 120.624 118.700 0.048 0.000 2.529 278 N HA 0.162 4.902 4.740 0.000 0.000 0.278 278 N C -2.074 173.503 175.510 0.112 0.000 1.146 278 N CA -1.354 51.733 53.050 0.061 0.000 0.980 278 N CB 2.112 40.638 38.487 0.065 0.000 1.124 278 N HN 0.247 nan 8.380 nan 0.000 0.458 279 P HA -0.232 nan 4.420 nan 0.000 0.216 279 P C 1.234 178.666 177.300 0.221 0.000 1.167 279 P CA 1.985 65.199 63.100 0.190 0.000 0.914 279 P CB 0.061 31.834 31.700 0.122 0.000 0.793 280 R N 0.271 120.851 120.500 0.133 0.000 2.143 280 R HA -0.219 4.121 4.340 0.000 0.000 0.239 280 R C 1.822 178.202 176.300 0.133 0.000 1.126 280 R CA 2.579 58.749 56.100 0.117 0.000 0.927 280 R CB -1.605 28.728 30.300 0.055 0.000 0.860 280 R HN 0.082 nan 8.270 nan 0.000 0.433 281 D N -0.867 119.573 120.400 0.068 0.000 2.309 281 D HA -0.182 4.458 4.640 0.000 0.000 0.212 281 D C 1.411 177.796 176.300 0.141 0.000 0.968 281 D CA 0.985 54.967 54.000 -0.030 0.000 0.882 281 D CB -0.299 40.382 40.800 -0.199 0.000 0.918 281 D HN 0.504 nan 8.370 nan 0.000 0.503 282 W N 0.407 121.695 121.300 -0.020 0.000 2.441 282 W HA -0.212 4.448 4.660 0.000 0.000 0.302 282 W C 2.348 178.919 176.519 0.088 0.000 1.191 282 W CA 0.604 57.942 57.345 -0.011 0.000 1.327 282 W CB -0.125 29.304 29.460 -0.052 0.000 1.128 282 W HN 0.050 nan 8.180 nan 0.000 0.522 283 H N 1.023 120.195 119.070 0.170 0.000 2.357 283 H HA -0.284 4.272 4.556 0.000 0.000 0.296 283 H C 1.874 177.151 175.328 -0.084 0.000 1.108 283 H CA 2.669 58.780 56.048 0.105 0.000 1.273 283 H CB -0.703 29.104 29.762 0.075 0.000 1.367 283 H HN 0.195 nan 8.280 nan 0.000 0.498 284 N N -0.064 118.590 118.700 -0.075 0.000 2.006 284 N HA -0.134 4.606 4.740 0.000 0.000 0.196 284 N C 2.047 177.412 175.510 -0.241 0.000 1.057 284 N CA 2.228 55.166 53.050 -0.186 0.000 0.853 284 N CB -0.435 37.976 38.487 -0.126 0.000 1.051 284 N HN 0.455 nan 8.380 nan 0.000 0.423 285 I N 0.529 121.025 120.570 -0.123 0.000 2.151 285 I HA -0.331 3.839 4.170 0.000 0.000 0.243 285 I C 2.413 178.302 176.117 -0.380 0.000 1.080 285 I CA 1.236 62.463 61.300 -0.122 0.000 1.339 285 I CB -0.751 37.386 38.000 0.229 0.000 1.039 285 I HN 0.317 nan 8.210 nan 0.000 0.409 286 A N 1.674 124.213 122.820 -0.469 0.000 1.863 286 A HA -0.189 4.131 4.320 0.000 0.000 0.218 286 A C 1.229 178.419 177.584 -0.657 0.000 1.233 286 A CA 1.848 53.463 52.037 -0.702 0.000 0.655 286 A CB -1.384 17.195 19.000 -0.703 0.000 0.839 286 A HN 0.470 nan 8.150 nan 0.000 0.454 287 L N -0.659 120.166 121.223 -0.664 0.000 2.270 287 L HA 0.693 5.033 4.340 0.000 0.000 0.286 287 L C -0.818 175.655 176.870 -0.662 0.000 1.059 287 L CA -0.243 54.097 54.840 -0.833 0.000 0.839 287 L CB 0.518 42.092 42.059 -0.809 0.000 1.221 287 L HN 0.347 nan 8.230 nan 0.000 0.431 288 L N 1.173 122.022 121.223 -0.623 0.000 2.513 288 L HA 0.717 5.057 4.340 0.000 0.000 0.261 288 L C -0.483 176.356 176.870 -0.053 0.000 0.945 288 L CA -1.147 53.526 54.840 -0.278 0.000 0.848 288 L CB 1.665 43.548 42.059 -0.294 0.000 1.334 288 L HN 0.294 nan 8.230 nan 0.000 0.407 289 K N 1.030 121.500 120.400 0.116 0.000 2.362 289 K HA 0.458 4.778 4.320 0.000 0.000 0.245 289 K C -0.341 176.300 176.600 0.068 0.000 1.040 289 K CA -0.405 55.975 56.287 0.154 0.000 0.961 289 K CB 0.402 32.954 32.500 0.086 0.000 1.252 289 K HN 0.805 nan 8.250 nan 0.000 0.503 290 D N -0.000 120.439 120.400 0.065 0.000 2.849 290 D HA 0.173 4.813 4.640 0.000 0.000 0.314 290 D C -0.799 175.526 176.300 0.043 0.000 1.210 290 D CA -0.566 53.469 54.000 0.058 0.000 0.756 290 D CB -0.583 40.267 40.800 0.084 0.000 1.222 290 D HN 0.493 nan 8.370 nan 0.000 0.521 291 N N 0.054 118.772 118.700 0.030 0.000 2.678 291 N HA -0.264 4.476 4.740 0.000 0.000 0.250 291 N C -0.452 175.067 175.510 0.015 0.000 1.136 291 N CA 1.586 54.648 53.050 0.020 0.000 0.757 291 N CB -0.355 38.146 38.487 0.024 0.000 1.135 291 N HN 0.676 nan 8.380 nan 0.000 0.565 292 E N -1.922 118.287 120.200 0.015 0.000 2.375 292 E HA 0.517 4.867 4.350 0.000 0.000 0.280 292 E C 0.797 177.391 176.600 -0.010 0.000 0.972 292 E CA 0.032 56.435 56.400 0.005 0.000 0.782 292 E CB 0.666 30.377 29.700 0.018 0.000 1.229 292 E HN -0.029 nan 8.360 nan 0.000 0.439 293 G N 1.926 110.703 108.800 -0.038 0.000 2.615 293 G HA2 -0.192 3.768 3.960 0.000 0.000 0.213 293 G HA3 -0.192 3.768 3.960 0.000 0.000 0.213 293 G C 0.578 175.418 174.900 -0.100 0.000 1.135 293 G CA 0.446 45.491 45.100 -0.092 0.000 0.772 293 G HN 0.228 nan 8.290 nan 0.000 0.542 294 R N 0.399 120.890 120.500 -0.015 0.000 2.370 294 R HA 0.207 4.547 4.340 0.000 0.000 0.309 294 R C -0.805 175.576 176.300 0.134 0.000 1.059 294 R CA -0.596 55.531 56.100 0.043 0.000 0.981 294 R CB -0.479 29.866 30.300 0.074 0.000 0.972 294 R HN 0.322 nan 8.270 nan 0.000 0.437 295 Y N 4.602 124.903 120.300 0.002 0.000 2.304 295 Y HA 0.245 4.795 4.550 0.000 0.000 0.328 295 Y C 0.557 176.466 175.900 0.016 0.000 1.123 295 Y CA -0.971 57.113 58.100 -0.026 0.000 1.218 295 Y CB 1.071 39.506 38.460 -0.042 0.000 1.207 295 Y HN 0.442 nan 8.280 nan 0.000 0.495 296 I N 5.563 126.187 120.570 0.090 0.000 2.331 296 I HA 0.050 4.220 4.170 0.000 0.000 0.292 296 I C -0.336 175.826 176.117 0.076 0.000 0.998 296 I CA 0.248 61.623 61.300 0.125 0.000 1.267 296 I CB 0.256 38.286 38.000 0.049 0.000 1.386 296 I HN 0.995 nan 8.210 nan 0.000 0.476 297 F N 4.581 124.422 119.950 -0.183 0.000 2.447 297 F HA -0.306 4.221 4.527 0.000 0.000 0.601 297 F C 1.601 177.312 175.800 -0.149 0.000 0.503 297 F CA 0.300 58.120 58.000 -0.301 0.000 1.216 297 F CB -1.576 37.182 39.000 -0.402 0.000 1.979 297 F HN 0.666 nan 8.300 nan 0.000 0.259 298 G N 0.313 109.161 108.800 0.080 0.000 2.194 298 G HA2 -0.071 3.889 3.960 0.000 0.000 0.236 298 G HA3 -0.071 3.889 3.960 0.000 0.000 0.236 298 G C 0.520 175.403 174.900 -0.027 0.000 0.987 298 G CA 0.180 45.311 45.100 0.050 0.000 0.635 298 G HN 1.316 nan 8.290 nan 0.000 0.520 299 G N 0.582 109.302 108.800 -0.132 0.000 2.562 299 G HA2 0.414 4.374 3.960 0.000 0.000 0.233 299 G HA3 0.414 4.374 3.960 0.000 0.000 0.233 299 G C -0.515 174.244 174.900 -0.236 0.000 1.266 299 G CA 0.161 45.169 45.100 -0.153 0.000 0.852 299 G HN 0.192 nan 8.290 nan 0.000 0.581 300 P HA -0.080 nan 4.420 nan 0.000 0.229 300 P C 1.817 179.147 177.300 0.049 0.000 1.160 300 P CA 0.244 63.273 63.100 -0.119 0.000 0.777 300 P CB 0.285 31.845 31.700 -0.233 0.000 0.814 301 Q N 0.778 120.595 119.800 0.030 0.000 1.978 301 Q HA -0.220 4.120 4.340 0.000 0.000 0.211 301 Q C 1.899 177.943 176.000 0.074 0.000 1.013 301 Q CA 2.711 58.545 55.803 0.051 0.000 0.869 301 Q CB -1.202 27.564 28.738 0.048 0.000 0.953 301 Q HN 0.199 nan 8.270 nan 0.000 0.415 302 A N -0.522 122.337 122.820 0.064 0.000 2.218 302 A HA 0.007 4.327 4.320 0.000 0.000 0.209 302 A C 1.797 179.412 177.584 0.052 0.000 1.168 302 A CA 0.440 52.513 52.037 0.061 0.000 0.804 302 A CB -0.754 18.277 19.000 0.053 0.000 0.834 302 A HN 0.516 nan 8.150 nan 0.000 0.482 303 F N 2.644 122.507 119.950 -0.144 0.000 2.085 303 F HA -0.216 4.311 4.527 0.000 0.000 0.299 303 F C 1.690 177.378 175.800 -0.187 0.000 1.096 303 F CA 1.809 59.618 58.000 -0.319 0.000 1.227 303 F CB -0.920 37.855 39.000 -0.375 0.000 0.983 303 F HN 0.225 nan 8.300 nan 0.000 0.482 304 T N -0.130 114.381 114.554 -0.072 0.000 2.972 304 T HA 0.208 4.558 4.350 0.000 0.000 0.245 304 T C 0.918 175.567 174.700 -0.085 0.000 0.977 304 T CA 0.451 62.478 62.100 -0.121 0.000 1.266 304 T CB -0.396 68.549 68.868 0.129 0.000 0.985 304 T HN 0.827 nan 8.240 nan 0.000 0.605 305 S N 4.604 120.270 115.700 -0.056 0.000 4.158 305 S HA -0.475 3.995 4.470 0.000 0.000 0.538 305 S C 1.391 176.057 174.600 0.110 0.000 1.794 305 S CA 2.337 60.614 58.200 0.127 0.000 4.172 305 S CB -1.888 61.329 63.200 0.028 0.000 0.768 305 S HN 1.177 nan 8.310 nan 0.000 0.455 306 N N 0.798 119.524 118.700 0.044 0.000 1.276 306 N HA -0.243 4.498 4.740 0.000 0.000 0.137 306 N C 0.298 175.828 175.510 0.033 0.000 0.642 306 N CA 2.542 55.614 53.050 0.038 0.000 0.986 306 N CB -1.661 36.855 38.487 0.049 0.000 1.277 306 N HN 1.661 nan 8.380 nan 0.000 0.495 307 I N -2.714 117.887 120.570 0.051 0.000 3.322 307 I HA 0.768 4.938 4.170 0.000 0.000 0.313 307 I C -0.457 175.678 176.117 0.029 0.000 1.129 307 I CA -0.901 60.412 61.300 0.022 0.000 0.963 307 I CB 1.905 39.913 38.000 0.015 0.000 1.273 307 I HN 0.605 nan 8.210 nan 0.000 0.473 308 M N 1.944 121.512 119.600 -0.053 0.000 2.238 308 M HA 0.307 4.787 4.480 0.000 0.000 0.278 308 M C -1.609 174.612 176.300 -0.131 0.000 1.040 308 M CA -0.179 54.989 55.300 -0.220 0.000 0.969 308 M CB 1.382 33.828 32.600 -0.255 0.000 1.694 308 M HN 0.872 nan 8.290 nan 0.000 0.472 309 W N 3.700 124.837 121.300 -0.273 0.000 3.615 309 W HA -0.320 4.340 4.660 0.000 0.000 0.291 309 W C 1.044 177.498 176.519 -0.108 0.000 1.080 309 W CA 0.799 58.016 57.345 -0.215 0.000 0.658 309 W CB -1.591 27.733 29.460 -0.228 0.000 2.109 309 W HN 1.185 nan 8.180 nan 0.000 1.523 310 G N -0.980 107.900 108.800 0.133 0.000 2.184 310 G HA2 -0.232 3.728 3.960 0.000 0.000 0.206 310 G HA3 -0.232 3.728 3.960 0.000 0.000 0.206 310 G C -0.186 174.745 174.900 0.051 0.000 0.995 310 G CA -0.184 44.965 45.100 0.081 0.000 0.651 310 G HN 0.229 nan 8.290 nan 0.000 0.511 311 L N 2.124 123.374 121.223 0.045 0.000 2.329 311 L HA 0.537 4.877 4.340 0.000 0.000 0.279 311 L C -1.896 174.954 176.870 -0.034 0.000 1.014 311 L CA -2.481 52.368 54.840 0.015 0.000 0.814 311 L CB 1.828 43.909 42.059 0.036 0.000 1.257 311 L HN -0.088 nan 8.230 nan 0.000 0.424 312 P HA 0.080 nan 4.420 nan 0.000 0.269 312 P C -0.829 176.376 177.300 -0.158 0.000 1.209 312 P CA -0.133 62.915 63.100 -0.086 0.000 0.776 312 P CB 1.538 33.191 31.700 -0.078 0.000 0.876 313 V N 3.457 123.247 119.914 -0.206 0.000 2.495 313 V HA 0.201 4.321 4.120 0.000 0.000 0.298 313 V C 0.351 176.266 176.094 -0.299 0.000 1.031 313 V CA -0.701 61.387 62.300 -0.354 0.000 0.871 313 V CB 2.158 33.579 31.823 -0.669 0.000 0.988 313 V HN 0.248 nan 8.190 nan 0.000 0.432 314 V N 7.036 126.770 119.914 -0.300 0.000 2.240 314 V HA 0.296 4.416 4.120 0.000 0.000 0.265 314 V C -2.152 173.822 176.094 -0.200 0.000 1.073 314 V CA -1.548 60.618 62.300 -0.223 0.000 0.857 314 V CB 1.188 32.876 31.823 -0.225 0.000 1.114 314 V HN 0.740 nan 8.190 nan 0.000 0.469 315 P HA 0.253 nan 4.420 nan 0.000 0.281 315 P C -0.298 176.980 177.300 -0.036 0.000 1.286 315 P CA 0.341 63.389 63.100 -0.086 0.000 0.772 315 P CB 1.509 33.221 31.700 0.021 0.000 0.862 316 T N 2.433 116.969 114.554 -0.031 0.000 2.903 316 T HA 0.246 4.596 4.350 0.000 0.000 0.299 316 T C 1.152 175.848 174.700 -0.006 0.000 1.093 316 T CA -0.714 61.372 62.100 -0.023 0.000 1.002 316 T CB 1.146 69.987 68.868 -0.046 0.000 1.127 316 T HN 0.058 nan 8.240 nan 0.000 0.488 317 K N 1.831 122.226 120.400 -0.008 0.000 2.057 317 K HA 0.019 4.339 4.320 0.000 0.000 0.207 317 K C 2.345 178.944 176.600 -0.002 0.000 1.049 317 K CA 1.525 57.811 56.287 -0.001 0.000 0.931 317 K CB -0.993 31.501 32.500 -0.011 0.000 0.714 317 K HN 0.681 nan 8.250 nan 0.000 0.440 318 A N 1.575 124.387 122.820 -0.013 0.000 1.903 318 A HA -0.218 4.102 4.320 0.000 0.000 0.219 318 A C 1.423 179.011 177.584 0.005 0.000 1.191 318 A CA 1.225 53.257 52.037 -0.008 0.000 0.638 318 A CB -0.632 18.358 19.000 -0.017 0.000 0.823 318 A HN 0.373 nan 8.150 nan 0.000 0.451 319 Q N 0.363 120.167 119.800 0.006 0.000 2.247 319 Q HA 0.428 4.768 4.340 0.000 0.000 0.288 319 Q C 0.175 176.199 176.000 0.040 0.000 1.079 319 Q CA 0.548 56.365 55.803 0.023 0.000 0.932 319 Q CB 0.152 28.903 28.738 0.022 0.000 1.133 319 Q HN 0.604 nan 8.270 nan 0.000 0.377 320 A N 3.692 126.541 122.820 0.049 0.000 2.455 320 A HA 0.512 4.832 4.320 0.000 0.000 0.244 320 A C -0.093 177.538 177.584 0.080 0.000 1.099 320 A CA 0.186 52.258 52.037 0.058 0.000 0.786 320 A CB -0.151 18.884 19.000 0.058 0.000 1.051 320 A HN 0.975 nan 8.150 nan 0.000 0.508 321 A N -0.761 122.103 122.820 0.073 0.000 2.327 321 A HA 0.553 4.873 4.320 0.000 0.000 0.283 321 A C 1.553 179.206 177.584 0.115 0.000 1.127 321 A CA 0.502 52.584 52.037 0.075 0.000 0.810 321 A CB -0.317 18.712 19.000 0.048 0.000 1.066 321 A HN 2.726 nan 8.150 nan 0.000 0.492 322 G N 1.483 110.358 108.800 0.125 0.000 2.302 322 G HA2 -0.249 3.711 3.960 0.000 0.000 0.263 322 G HA3 -0.249 3.711 3.960 0.000 0.000 0.263 322 G C 0.518 175.702 174.900 0.473 0.000 0.995 322 G CA 0.953 46.195 45.100 0.237 0.000 0.622 322 G HN 1.241 nan 8.290 nan 0.000 0.538 323 T N 2.064 116.821 114.554 0.338 0.000 2.744 323 T HA 0.588 4.938 4.350 0.000 0.000 0.291 323 T C -0.310 174.620 174.700 0.382 0.000 0.957 323 T CA 0.248 62.533 62.100 0.310 0.000 1.002 323 T CB 0.836 69.788 68.868 0.139 0.000 0.919 323 T HN 0.836 nan 8.240 nan 0.000 0.468 324 F N 0.408 120.436 119.950 0.130 0.000 2.577 324 F HA 0.858 5.385 4.527 0.000 0.000 0.318 324 F C -0.205 175.599 175.800 0.007 0.000 1.065 324 F CA -1.376 56.679 58.000 0.091 0.000 0.929 324 F CB 1.232 40.300 39.000 0.113 0.000 1.237 324 F HN 0.473 nan 8.300 nan 0.000 0.468 325 T N 0.372 114.924 114.554 -0.003 0.000 2.921 325 T HA 0.795 5.145 4.350 0.000 0.000 0.297 325 T C -1.459 173.313 174.700 0.119 0.000 1.013 325 T CA -0.698 61.369 62.100 -0.054 0.000 0.990 325 T CB 1.127 70.009 68.868 0.023 0.000 1.023 325 T HN 0.799 nan 8.240 nan 0.000 0.447 326 V N 1.449 121.424 119.914 0.102 0.000 2.925 326 V HA 1.013 5.133 4.120 0.000 0.000 0.311 326 V C 0.489 176.639 176.094 0.093 0.000 1.104 326 V CA -0.171 62.253 62.300 0.206 0.000 0.954 326 V CB 1.834 33.761 31.823 0.172 0.000 1.022 326 V HN 1.518 nan 8.190 nan 0.000 0.427 327 G N 1.238 110.131 108.800 0.155 0.000 2.342 327 G HA2 0.518 4.478 3.960 0.000 0.000 0.297 327 G HA3 0.518 4.478 3.960 0.000 0.000 0.297 327 G C -0.340 174.516 174.900 -0.073 0.000 1.313 327 G CA -0.001 44.984 45.100 -0.191 0.000 0.830 327 G HN 1.135 nan 8.290 nan 0.000 0.506 328 G N -0.199 108.509 108.800 -0.153 0.000 3.860 328 G HA2 0.459 4.419 3.960 0.000 0.000 0.269 328 G HA3 0.459 4.419 3.960 0.000 0.000 0.269 328 G C 0.638 175.552 174.900 0.023 0.000 1.112 328 G CA -0.284 44.846 45.100 0.050 0.000 1.674 328 G HN 0.364 nan 8.290 nan 0.000 0.628 329 F N 0.059 119.994 119.950 -0.024 0.000 2.287 329 F HA -0.136 4.391 4.527 0.000 0.000 0.301 329 F C 2.215 177.995 175.800 -0.033 0.000 1.069 329 F CA 0.811 58.775 58.000 -0.061 0.000 1.372 329 F CB -0.102 38.848 39.000 -0.083 0.000 1.056 329 F HN 0.342 nan 8.300 nan 0.000 0.523 330 D N 0.433 120.953 120.400 0.200 0.000 2.127 330 D HA -0.252 4.389 4.640 0.000 0.000 0.190 330 D C 1.926 178.285 176.300 0.099 0.000 1.000 330 D CA 1.700 55.767 54.000 0.112 0.000 0.839 330 D CB -0.076 40.779 40.800 0.091 0.000 0.955 330 D HN 0.295 nan 8.370 nan 0.000 0.446 331 M N -0.610 119.088 119.600 0.162 0.000 2.333 331 M HA 0.333 4.813 4.480 0.000 0.000 0.257 331 M C 1.154 177.638 176.300 0.307 0.000 1.078 331 M CA 0.081 55.526 55.300 0.241 0.000 1.005 331 M CB 0.602 33.345 32.600 0.238 0.000 1.444 331 M HN 0.042 nan 8.290 nan 0.000 0.496 332 A N -0.619 122.262 122.820 0.102 0.000 1.823 332 A HA 0.196 4.516 4.320 0.000 0.000 0.214 332 A C 1.132 178.596 177.584 -0.199 0.000 1.225 332 A CA 1.199 53.158 52.037 -0.129 0.000 0.604 332 A CB -0.498 18.317 19.000 -0.308 0.000 0.878 332 A HN 0.417 nan 8.150 nan 0.000 0.450 333 S N -1.995 113.544 115.700 -0.268 0.000 2.715 333 S HA 0.627 5.097 4.470 0.000 0.000 0.307 333 S C -0.579 173.773 174.600 -0.414 0.000 1.119 333 S CA -0.580 57.376 58.200 -0.408 0.000 0.937 333 S CB 1.699 64.722 63.200 -0.294 0.000 1.150 333 S HN 0.593 nan 8.310 nan 0.000 0.521 334 Q N 0.417 119.934 119.800 -0.473 0.000 2.418 334 Q HA 0.709 5.049 4.340 0.000 0.000 0.282 334 Q C -2.095 173.791 176.000 -0.191 0.000 1.044 334 Q CA -0.603 54.983 55.803 -0.363 0.000 0.813 334 Q CB 2.153 30.595 28.738 -0.493 0.000 1.428 334 Q HN 0.497 nan 8.270 nan 0.000 0.402 335 V N 3.000 122.776 119.914 -0.231 0.000 2.628 335 V HA 0.697 4.817 4.120 0.000 0.000 0.306 335 V C -1.708 174.246 176.094 -0.234 0.000 1.045 335 V CA -0.363 61.892 62.300 -0.074 0.000 0.905 335 V CB 1.336 33.132 31.823 -0.045 0.000 0.997 335 V HN 0.702 nan 8.190 nan 0.000 0.436 336 F N 3.485 123.417 119.950 -0.029 0.000 2.520 336 F HA 0.615 5.142 4.527 0.000 0.000 0.322 336 F C -0.059 175.741 175.800 0.000 0.000 1.103 336 F CA -0.848 57.147 58.000 -0.009 0.000 0.926 336 F CB 1.771 40.773 39.000 0.003 0.000 1.154 336 F HN 0.394 nan 8.300 nan 0.000 0.453 337 D N 1.267 121.753 120.400 0.143 0.000 2.217 337 D HA 0.327 4.967 4.640 0.000 0.000 0.243 337 D C 0.777 177.135 176.300 0.097 0.000 1.054 337 D CA -0.368 53.687 54.000 0.092 0.000 0.838 337 D CB 2.081 42.906 40.800 0.043 0.000 1.162 337 D HN 0.400 nan 8.370 nan 0.000 0.472 338 R N 2.122 122.669 120.500 0.079 0.000 2.254 338 R HA 0.314 4.654 4.340 0.000 0.000 0.193 338 R C -0.195 176.132 176.300 0.046 0.000 0.929 338 R CA 0.439 56.578 56.100 0.064 0.000 1.038 338 R CB 0.350 30.683 30.300 0.055 0.000 1.009 338 R HN 0.515 nan 8.270 nan 0.000 0.512 339 M N 1.027 120.653 119.600 0.043 0.000 2.296 339 M HA 0.241 4.721 4.480 0.000 0.000 0.268 339 M C -1.916 174.403 176.300 0.032 0.000 1.048 339 M CA -0.619 54.701 55.300 0.034 0.000 0.966 339 M CB 1.587 34.206 32.600 0.032 0.000 1.912 339 M HN -0.072 nan 8.290 nan 0.000 0.484 340 D N 3.449 123.865 120.400 0.027 0.000 2.443 340 D HA 0.239 4.879 4.640 0.000 0.000 0.239 340 D C 0.369 176.685 176.300 0.026 0.000 1.136 340 D CA 0.556 54.571 54.000 0.024 0.000 0.879 340 D CB 1.215 42.027 40.800 0.019 0.000 1.195 340 D HN 0.787 nan 8.370 nan 0.000 0.443 341 A N 2.458 125.294 122.820 0.026 0.000 2.587 341 A HA 0.305 4.625 4.320 0.000 0.000 0.235 341 A C 0.624 178.227 177.584 0.031 0.000 1.044 341 A CA 0.353 52.409 52.037 0.031 0.000 0.754 341 A CB -0.103 18.914 19.000 0.028 0.000 0.968 341 A HN 0.602 nan 8.150 nan 0.000 0.509 342 T N -0.692 113.884 114.554 0.037 0.000 2.956 342 T HA 0.588 4.938 4.350 0.000 0.000 0.312 342 T C -0.424 174.303 174.700 0.044 0.000 1.151 342 T CA -0.140 61.981 62.100 0.035 0.000 1.024 342 T CB 0.703 69.589 68.868 0.029 0.000 1.140 342 T HN 1.787 nan 8.240 nan 0.000 0.473 343 V N -0.403 119.536 119.914 0.042 0.000 2.713 343 V HA 0.910 5.030 4.120 0.000 0.000 0.307 343 V C -0.556 175.561 176.094 0.039 0.000 1.052 343 V CA -0.760 61.570 62.300 0.050 0.000 0.967 343 V CB 1.255 33.108 31.823 0.050 0.000 1.019 343 V HN 1.117 nan 8.190 nan 0.000 0.459 344 E N 1.659 121.885 120.200 0.043 0.000 2.372 344 E HA 0.715 5.065 4.350 0.000 0.000 0.279 344 E C -1.852 174.766 176.600 0.029 0.000 0.946 344 E CA -0.762 55.655 56.400 0.028 0.000 0.769 344 E CB 2.808 32.520 29.700 0.020 0.000 1.230 344 E HN 0.613 nan 8.360 nan 0.000 0.442 345 V N 1.114 121.037 119.914 0.015 0.000 2.789 345 V HA 0.510 4.630 4.120 0.000 0.000 0.311 345 V C -0.755 175.340 176.094 0.002 0.000 1.073 345 V CA -0.683 61.623 62.300 0.012 0.000 0.921 345 V CB 2.062 33.886 31.823 0.001 0.000 1.009 345 V HN 0.596 nan 8.190 nan 0.000 0.426 346 S N 2.737 118.437 115.700 0.001 0.000 2.605 346 S HA 0.408 4.878 4.470 0.000 0.000 0.308 346 S C 0.493 175.096 174.600 0.006 0.000 1.113 346 S CA -0.672 57.523 58.200 -0.009 0.000 1.049 346 S CB 1.190 64.373 63.200 -0.028 0.000 1.001 346 S HN 0.759 nan 8.310 nan 0.000 0.480 347 R N 2.827 123.333 120.500 0.009 0.000 2.325 347 R HA 0.082 4.422 4.340 0.000 0.000 0.214 347 R C -0.136 176.186 176.300 0.036 0.000 0.961 347 R CA 0.505 56.638 56.100 0.055 0.000 1.086 347 R CB -0.047 30.301 30.300 0.080 0.000 1.037 347 R HN 0.790 nan 8.270 nan 0.000 0.493 348 E N -0.325 119.858 120.200 -0.029 0.000 2.908 348 E HA 0.058 4.408 4.350 0.000 0.000 0.291 348 E C -1.116 175.454 176.600 -0.051 0.000 1.154 348 E CA -0.530 55.825 56.400 -0.075 0.000 0.784 348 E CB 0.771 30.362 29.700 -0.182 0.000 1.500 348 E HN -0.006 nan 8.360 nan 0.000 0.382 349 D N 2.950 123.338 120.400 -0.019 0.000 3.013 349 D HA 0.150 4.790 4.640 0.000 0.000 0.235 349 D C -0.131 176.149 176.300 -0.034 0.000 1.540 349 D CA 0.108 54.083 54.000 -0.041 0.000 1.303 349 D CB 0.837 41.606 40.800 -0.052 0.000 0.980 349 D HN 0.282 nan 8.370 nan 0.000 0.250 350 R N 0.862 121.353 120.500 -0.015 0.000 2.587 350 R HA 0.213 4.553 4.340 0.000 0.000 0.283 350 R C -0.958 175.359 176.300 0.028 0.000 1.472 350 R CA 0.310 56.406 56.100 -0.006 0.000 1.578 350 R CB 0.552 30.840 30.300 -0.020 0.000 1.130 350 R HN 0.320 nan 8.270 nan 0.000 0.602 351 D N -1.492 118.937 120.400 0.049 0.000 2.983 351 D HA -0.238 4.402 4.640 0.000 0.000 0.225 351 D C -0.290 176.065 176.300 0.091 0.000 1.174 351 D CA 1.265 55.312 54.000 0.078 0.000 0.831 351 D CB -1.356 39.476 40.800 0.052 0.000 1.104 351 D HN 0.383 nan 8.370 nan 0.000 0.421 352 N N -1.196 117.562 118.700 0.096 0.000 2.521 352 N HA 0.132 4.872 4.740 0.000 0.000 0.188 352 N C 0.684 176.287 175.510 0.155 0.000 1.146 352 N CA 0.615 53.723 53.050 0.097 0.000 0.893 352 N CB -0.111 38.421 38.487 0.075 0.000 0.975 352 N HN 0.458 nan 8.380 nan 0.000 0.451 353 F N 0.294 120.243 119.950 -0.002 0.000 2.243 353 F HA 0.105 4.632 4.527 0.000 0.000 0.287 353 F C 1.828 177.629 175.800 0.001 0.000 1.067 353 F CA 0.571 58.570 58.000 -0.002 0.000 1.304 353 F CB -0.481 38.515 39.000 -0.005 0.000 1.087 353 F HN -0.182 nan 8.300 nan 0.000 0.513 354 V N 1.011 120.913 119.914 -0.020 0.000 2.407 354 V HA -0.278 3.842 4.120 0.000 0.000 0.248 354 V C 1.873 177.901 176.094 -0.110 0.000 1.055 354 V CA 2.066 64.279 62.300 -0.144 0.000 1.049 354 V CB -0.857 30.951 31.823 -0.026 0.000 0.662 354 V HN 0.251 nan 8.190 nan 0.000 0.455 355 K N 0.483 120.863 120.400 -0.035 0.000 2.505 355 K HA 0.070 4.390 4.320 0.000 0.000 0.192 355 K C 0.544 177.130 176.600 -0.024 0.000 1.025 355 K CA 0.147 56.422 56.287 -0.020 0.000 1.086 355 K CB -0.379 32.129 32.500 0.013 0.000 0.840 355 K HN 0.470 nan 8.250 nan 0.000 0.514 356 N N 2.245 120.912 118.700 -0.055 0.000 2.652 356 N HA -0.212 4.528 4.740 0.000 0.000 0.281 356 N C -0.909 174.604 175.510 0.005 0.000 1.084 356 N CA 0.905 53.930 53.050 -0.042 0.000 0.775 356 N CB -0.871 37.577 38.487 -0.065 0.000 0.923 356 N HN 0.429 nan 8.380 nan 0.000 0.558 357 M N -0.250 119.371 119.600 0.034 0.000 3.488 357 M HA 0.210 4.690 4.480 0.000 0.000 0.383 357 M C -0.519 175.813 176.300 0.052 0.000 1.561 357 M CA -1.134 54.189 55.300 0.039 0.000 0.689 357 M CB -0.053 32.572 32.600 0.042 0.000 2.826 357 M HN -0.021 nan 8.290 nan 0.000 0.463 358 L N -0.711 120.541 121.223 0.048 0.000 2.453 358 L HA 0.610 4.950 4.340 0.000 0.000 0.274 358 L C -0.079 176.816 176.870 0.041 0.000 1.270 358 L CA 0.839 55.706 54.840 0.046 0.000 0.822 358 L CB -0.553 41.525 42.059 0.031 0.000 1.091 358 L HN 0.537 nan 8.230 nan 0.000 0.546 359 T N 1.154 115.734 114.554 0.042 0.000 2.824 359 T HA 0.708 5.058 4.350 0.000 0.000 0.282 359 T C -0.107 174.631 174.700 0.063 0.000 0.993 359 T CA -0.229 61.915 62.100 0.072 0.000 0.967 359 T CB 0.980 69.894 68.868 0.076 0.000 0.960 359 T HN 0.497 nan 8.240 nan 0.000 0.441 360 I N 3.577 124.199 120.570 0.086 0.000 2.412 360 I HA 0.614 4.784 4.170 0.000 0.000 0.296 360 I C -0.791 175.431 176.117 0.175 0.000 0.987 360 I CA -0.956 60.390 61.300 0.078 0.000 1.180 360 I CB 1.591 39.595 38.000 0.007 0.000 1.340 360 I HN 0.329 nan 8.210 nan 0.000 0.455 361 L N 6.675 127.988 121.223 0.150 0.000 2.359 361 L HA 0.745 5.085 4.340 0.000 0.000 0.256 361 L C -1.561 175.400 176.870 0.151 0.000 1.026 361 L CA -0.359 54.602 54.840 0.201 0.000 0.828 361 L CB 2.191 44.344 42.059 0.157 0.000 1.406 361 L HN 0.786 nan 8.230 nan 0.000 0.413 362 C N 2.971 122.375 119.300 0.173 0.000 2.727 362 C HA 0.731 5.191 4.460 0.000 0.000 0.369 362 C C -0.961 174.103 174.990 0.123 0.000 1.067 362 C CA -0.204 58.886 59.018 0.121 0.000 1.273 362 C CB 0.390 28.191 27.740 0.101 0.000 1.778 362 C HN 0.971 nan 8.230 nan 0.000 0.467 363 E N 4.028 124.282 120.200 0.090 0.000 2.339 363 E HA 0.835 5.185 4.350 0.000 0.000 0.262 363 E C -1.204 175.432 176.600 0.059 0.000 0.934 363 E CA -0.637 55.812 56.400 0.081 0.000 0.802 363 E CB 1.910 31.653 29.700 0.071 0.000 1.275 363 E HN 0.754 nan 8.360 nan 0.000 0.427 364 E N 0.762 120.995 120.200 0.055 0.000 2.321 364 E HA 0.465 4.815 4.350 0.000 0.000 0.278 364 E C -1.138 175.488 176.600 0.043 0.000 0.902 364 E CA -1.077 55.350 56.400 0.045 0.000 0.758 364 E CB 1.875 31.600 29.700 0.042 0.000 1.213 364 E HN 0.384 nan 8.360 nan 0.000 0.426 365 R N 2.155 122.679 120.500 0.041 0.000 2.295 365 R HA 0.580 4.920 4.340 0.000 0.000 0.324 365 R C -0.625 175.705 176.300 0.050 0.000 0.968 365 R CA -0.710 55.415 56.100 0.042 0.000 0.837 365 R CB 0.810 31.132 30.300 0.037 0.000 1.133 365 R HN 0.589 nan 8.270 nan 0.000 0.450 366 L N -0.780 120.476 121.223 0.054 0.000 2.765 366 L HA 0.961 5.301 4.340 0.000 0.000 0.263 366 L C -1.604 175.311 176.870 0.075 0.000 1.068 366 L CA -1.197 53.688 54.840 0.074 0.000 0.903 366 L CB 1.508 43.609 42.059 0.069 0.000 1.512 366 L HN 0.581 nan 8.230 nan 0.000 0.404 367 A N 0.867 123.754 122.820 0.111 0.000 2.486 367 A HA 0.848 5.168 4.320 0.000 0.000 0.300 367 A C -1.877 175.795 177.584 0.146 0.000 1.048 367 A CA -0.414 51.677 52.037 0.090 0.000 0.696 367 A CB 1.641 20.663 19.000 0.037 0.000 1.278 367 A HN 1.163 nan 8.150 nan 0.000 0.405 368 L N 1.793 123.070 121.223 0.090 0.000 2.329 368 L HA 0.881 5.221 4.340 0.000 0.000 0.279 368 L C -0.055 176.830 176.870 0.025 0.000 1.014 368 L CA -0.066 54.834 54.840 0.101 0.000 0.814 368 L CB 1.730 43.850 42.059 0.102 0.000 1.257 368 L HN 1.064 nan 8.230 nan 0.000 0.424 369 A N 3.442 126.257 122.820 -0.009 0.000 2.330 369 A HA 0.505 4.825 4.320 0.000 0.000 0.313 369 A C -1.182 176.304 177.584 -0.163 0.000 1.124 369 A CA -0.436 51.422 52.037 -0.299 0.000 0.774 369 A CB 0.344 18.873 19.000 -0.785 0.000 1.198 369 A HN 0.890 nan 8.150 nan 0.000 0.465 370 H N 3.216 122.194 119.070 -0.152 0.000 2.787 370 H HA 0.199 4.755 4.556 0.000 0.000 0.275 370 H C -0.008 175.368 175.328 0.080 0.000 1.183 370 H CA -0.286 55.712 56.048 -0.083 0.000 1.290 370 H CB 0.458 30.213 29.762 -0.012 0.000 1.438 370 H HN 0.853 nan 8.280 nan 0.000 0.487 371 Y N 2.228 122.501 120.300 -0.046 0.000 2.034 371 Y HA -0.166 4.384 4.550 0.000 0.000 0.269 371 Y C 1.579 177.416 175.900 -0.104 0.000 1.125 371 Y CA 0.451 58.521 58.100 -0.050 0.000 1.097 371 Y CB 0.306 38.710 38.460 -0.092 0.000 0.978 371 Y HN 0.265 nan 8.280 nan 0.000 0.480 372 R N 1.062 121.536 120.500 -0.044 0.000 2.272 372 R HA 0.187 4.527 4.340 0.000 0.000 0.323 372 R C -2.433 173.714 176.300 -0.255 0.000 1.002 372 R CA -1.793 54.167 56.100 -0.234 0.000 0.900 372 R CB 1.197 31.203 30.300 -0.490 0.000 1.151 372 R HN -0.040 nan 8.270 nan 0.000 0.507 373 P HA -0.191 nan 4.420 nan 0.000 0.213 373 P C 1.130 178.299 177.300 -0.219 0.000 1.170 373 P CA 1.849 64.849 63.100 -0.168 0.000 0.898 373 P CB 0.132 31.773 31.700 -0.098 0.000 0.787 374 T N -2.095 112.335 114.554 -0.207 0.000 2.848 374 T HA -0.222 4.128 4.350 0.000 0.000 0.269 374 T C 1.717 176.275 174.700 -0.237 0.000 1.081 374 T CA 1.364 63.347 62.100 -0.195 0.000 1.125 374 T CB -1.378 67.387 68.868 -0.172 0.000 0.848 374 T HN 0.080 nan 8.240 nan 0.000 0.503 375 A N 0.667 123.291 122.820 -0.326 0.000 2.248 375 A HA 0.447 4.767 4.320 0.000 0.000 0.210 375 A C 0.919 178.278 177.584 -0.374 0.000 1.174 375 A CA 0.219 52.039 52.037 -0.362 0.000 0.750 375 A CB -0.578 18.110 19.000 -0.521 0.000 0.780 375 A HN 0.707 nan 8.150 nan 0.000 0.478 376 I N -0.609 119.753 120.570 -0.345 0.000 2.686 376 I HA 0.468 4.639 4.170 0.000 0.000 0.295 376 I C -1.485 174.499 176.117 -0.222 0.000 1.114 376 I CA -0.863 60.213 61.300 -0.373 0.000 1.038 376 I CB 2.303 40.044 38.000 -0.431 0.000 1.238 376 I HN -0.082 nan 8.210 nan 0.000 0.420 377 I N 4.697 125.165 120.570 -0.171 0.000 2.686 377 I HA 0.397 4.567 4.170 0.000 0.000 0.295 377 I C -0.525 175.476 176.117 -0.193 0.000 1.114 377 I CA -0.510 60.712 61.300 -0.131 0.000 1.038 377 I CB 2.138 40.107 38.000 -0.052 0.000 1.238 377 I HN 0.393 nan 8.210 nan 0.000 0.420 378 K N 3.289 123.561 120.400 -0.213 0.000 2.376 378 K HA 0.864 5.184 4.320 0.000 0.000 0.257 378 K C -0.624 175.729 176.600 -0.412 0.000 0.939 378 K CA -0.448 55.643 56.287 -0.326 0.000 0.809 378 K CB 1.759 34.153 32.500 -0.177 0.000 1.121 378 K HN 0.869 nan 8.250 nan 0.000 0.425 379 G N 0.840 109.108 108.800 -0.886 0.000 3.022 379 G HA2 0.556 4.516 3.960 0.000 0.000 0.284 379 G HA3 0.556 4.516 3.960 0.000 0.000 0.284 379 G C -1.393 173.309 174.900 -0.330 0.000 1.375 379 G CA -0.525 44.179 45.100 -0.660 0.000 0.902 379 G HN 0.430 nan 8.290 nan 0.000 0.538 380 T N 0.705 115.379 114.554 0.200 0.000 3.011 380 T HA 0.453 4.803 4.350 0.000 0.000 0.303 380 T C -0.633 174.296 174.700 0.383 0.000 0.997 380 T CA -0.267 62.061 62.100 0.381 0.000 1.007 380 T CB 0.898 69.904 68.868 0.229 0.000 1.017 380 T HN 0.287 nan 8.240 nan 0.000 0.443 381 F N 2.096 122.192 119.950 0.243 0.000 2.633 381 F HA 0.114 4.641 4.527 0.000 0.000 0.338 381 F C 1.746 177.598 175.800 0.087 0.000 1.206 381 F CA -0.214 57.815 58.000 0.048 0.000 1.378 381 F CB 0.225 39.195 39.000 -0.049 0.000 1.116 381 F HN 0.552 nan 8.300 nan 0.000 0.615 382 S N 0.665 116.518 115.700 0.255 0.000 3.455 382 S HA 0.210 4.680 4.470 0.000 0.000 0.288 382 S C 0.090 174.781 174.600 0.152 0.000 1.231 382 S CA -0.813 57.493 58.200 0.176 0.000 1.031 382 S CB -0.796 62.489 63.200 0.141 0.000 1.570 382 S HN 0.500 nan 8.310 nan 0.000 0.519 383 S N 0.000 115.788 115.700 0.147 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.264 58.200 0.106 0.000 1.107 383 S CB 0.000 63.262 63.200 0.104 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517