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 1e5y_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.543 177.584 -0.068 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 1 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 2 E N 0.159 120.314 120.200 -0.074 0.000 2.271 2 E HA 0.319 4.669 4.350 -0.001 0.000 0.255 2 E C -0.137 176.399 176.600 -0.107 0.000 1.177 2 E CA 0.621 56.983 56.400 -0.064 0.000 0.946 2 E CB -0.507 29.157 29.700 -0.060 0.000 1.009 2 E HN 1.015 nan 8.360 nan 0.000 0.451 3 c N 3.408 121.975 118.600 -0.055 0.000 4.274 3 c HA -0.197 4.372 4.570 -0.001 0.000 0.297 3 c C 0.139 173.885 174.090 -0.575 0.000 1.446 3 c CA 0.939 57.222 56.329 -0.076 0.000 2.016 3 c CB -3.227 39.246 42.510 -0.061 0.000 1.273 3 c HN 0.746 nan 8.230 nan 0.000 0.782 4 S N -2.423 112.886 115.700 -0.651 0.000 2.547 4 S HA 0.809 5.279 4.470 -0.001 0.000 0.270 4 S C -1.078 173.165 174.600 -0.596 0.000 1.150 4 S CA -0.274 57.388 58.200 -0.898 0.000 0.850 4 S CB 2.175 65.066 63.200 -0.515 0.000 1.118 4 S HN 1.309 nan 8.310 nan 0.000 0.461 5 V N 0.673 120.249 119.914 -0.564 0.000 3.007 5 V HA 0.697 4.816 4.120 -0.001 0.000 0.311 5 V C -1.958 173.961 176.094 -0.292 0.000 1.120 5 V CA -0.611 61.519 62.300 -0.284 0.000 0.980 5 V CB 2.231 33.983 31.823 -0.119 0.000 1.033 5 V HN 1.052 nan 8.190 nan 0.000 0.429 6 D N 4.326 124.606 120.400 -0.200 0.000 2.256 6 D HA 0.619 5.259 4.640 -0.001 0.000 0.246 6 D C -0.707 175.505 176.300 -0.147 0.000 1.042 6 D CA 0.211 54.107 54.000 -0.172 0.000 0.841 6 D CB 2.331 43.062 40.800 -0.115 0.000 1.223 6 D HN 0.676 nan 8.370 nan 0.000 0.470 7 I N 0.499 120.980 120.570 -0.148 0.000 2.802 7 I HA 0.302 4.472 4.170 -0.001 0.000 0.298 7 I C -1.541 174.579 176.117 0.006 0.000 1.176 7 I CA -0.557 60.684 61.300 -0.098 0.000 1.025 7 I CB 1.998 39.846 38.000 -0.253 0.000 1.243 7 I HN 0.121 nan 8.210 nan 0.000 0.424 8 Q N 3.878 123.732 119.800 0.090 0.000 2.365 8 Q HA 0.636 4.976 4.340 -0.001 0.000 0.269 8 Q C -0.729 175.377 176.000 0.178 0.000 1.061 8 Q CA -0.850 55.024 55.803 0.119 0.000 0.816 8 Q CB 2.367 31.153 28.738 0.079 0.000 1.325 8 Q HN 0.807 nan 8.270 nan 0.000 0.446 9 G N 1.828 110.678 108.800 0.085 0.000 2.487 9 G HA2 0.433 4.393 3.960 -0.001 0.000 0.314 9 G HA3 0.433 4.393 3.960 -0.001 0.000 0.314 9 G C -0.739 173.992 174.900 -0.281 0.000 1.267 9 G CA -0.464 44.507 45.100 -0.215 0.000 0.937 9 G HN 0.636 nan 8.290 nan 0.000 0.481 10 N N 0.536 119.097 118.700 -0.232 0.000 2.604 10 N HA 0.287 5.027 4.740 -0.001 0.000 0.297 10 N C 0.040 175.561 175.510 0.019 0.000 1.266 10 N CA -0.991 52.022 53.050 -0.062 0.000 0.961 10 N CB 0.971 39.452 38.487 -0.011 0.000 1.166 10 N HN 0.130 nan 8.380 nan 0.000 0.601 11 D N -1.234 119.232 120.400 0.111 0.000 2.363 11 D HA 0.000 4.640 4.640 -0.001 0.000 0.226 11 D C 0.001 176.313 176.300 0.021 0.000 1.020 11 D CA 0.747 54.815 54.000 0.114 0.000 0.892 11 D CB -0.033 40.830 40.800 0.104 0.000 0.900 11 D HN 0.461 nan 8.370 nan 0.000 0.531 12 Q N -0.530 119.256 119.800 -0.025 0.000 2.175 12 Q HA 0.336 4.676 4.340 -0.001 0.000 0.225 12 Q C 0.358 176.282 176.000 -0.126 0.000 0.837 12 Q CA -0.265 55.504 55.803 -0.057 0.000 1.032 12 Q CB 0.336 29.050 28.738 -0.040 0.000 1.137 12 Q HN 0.070 nan 8.270 nan 0.000 0.483 13 M N 0.402 119.889 119.600 -0.189 0.000 2.417 13 M HA -0.299 4.181 4.480 -0.001 0.000 0.205 13 M C -1.452 174.630 176.300 -0.363 0.000 0.452 13 M CA 0.694 55.780 55.300 -0.357 0.000 0.512 13 M CB -0.648 31.722 32.600 -0.382 0.000 1.774 13 M HN 0.260 nan 8.290 nan 0.000 0.874 14 Q N -0.098 119.490 119.800 -0.354 0.000 2.372 14 Q HA 0.629 4.968 4.340 -0.001 0.000 0.273 14 Q C -1.063 174.781 176.000 -0.260 0.000 1.078 14 Q CA -0.774 54.876 55.803 -0.255 0.000 0.806 14 Q CB 1.806 30.483 28.738 -0.102 0.000 1.332 14 Q HN 0.246 nan 8.270 nan 0.000 0.435 15 F N 1.869 121.785 119.950 -0.057 0.000 2.377 15 F HA 0.162 4.689 4.527 -0.001 0.000 0.328 15 F C 1.444 177.270 175.800 0.043 0.000 1.094 15 F CA -0.898 57.115 58.000 0.021 0.000 1.093 15 F CB 0.739 39.853 39.000 0.190 0.000 1.214 15 F HN 0.591 nan 8.300 nan 0.000 0.518 16 N N -0.575 118.287 118.700 0.270 0.000 2.398 16 N HA -0.014 4.725 4.740 -0.001 0.000 0.188 16 N C -0.014 175.588 175.510 0.154 0.000 1.122 16 N CA 0.284 53.427 53.050 0.155 0.000 0.866 16 N CB 0.236 38.782 38.487 0.098 0.000 0.970 16 N HN 0.500 nan 8.380 nan 0.000 0.462 17 T N -0.083 114.603 114.554 0.220 0.000 2.883 17 T HA 0.405 4.755 4.350 -0.001 0.000 0.301 17 T C -0.773 174.142 174.700 0.360 0.000 1.158 17 T CA -0.695 61.534 62.100 0.216 0.000 1.007 17 T CB 1.032 69.984 68.868 0.141 0.000 1.186 17 T HN 0.310 nan 8.240 nan 0.000 0.499 18 N N 1.225 120.109 118.700 0.305 0.000 2.160 18 N HA 0.511 5.250 4.740 -0.001 0.000 0.226 18 N C -0.505 175.183 175.510 0.297 0.000 1.256 18 N CA -0.321 52.903 53.050 0.290 0.000 0.890 18 N CB 1.167 39.738 38.487 0.140 0.000 1.116 18 N HN 0.621 nan 8.380 nan 0.000 0.517 19 A N 0.578 123.604 122.820 0.344 0.000 2.437 19 A HA 0.668 4.987 4.320 -0.001 0.000 0.293 19 A C -1.427 176.317 177.584 0.267 0.000 1.038 19 A CA -0.620 51.599 52.037 0.302 0.000 0.708 19 A CB 0.961 20.062 19.000 0.168 0.000 1.251 19 A HN 0.209 nan 8.150 nan 0.000 0.409 20 I N 2.305 123.046 120.570 0.285 0.000 2.406 20 I HA 0.447 4.617 4.170 -0.001 0.000 0.290 20 I C -0.333 175.835 176.117 0.084 0.000 0.999 20 I CA -0.475 60.912 61.300 0.144 0.000 1.124 20 I CB 2.511 40.561 38.000 0.083 0.000 1.289 20 I HN 0.645 nan 8.210 nan 0.000 0.441 21 T N 4.625 119.201 114.554 0.037 0.000 2.779 21 T HA 0.542 4.891 4.350 -0.001 0.000 0.280 21 T C -0.265 174.367 174.700 -0.112 0.000 0.987 21 T CA -0.666 61.429 62.100 -0.009 0.000 0.966 21 T CB 1.995 70.880 68.868 0.028 0.000 0.933 21 T HN 0.166 nan 8.240 nan 0.000 0.442 22 V N 2.727 122.503 119.914 -0.230 0.000 2.398 22 V HA 0.361 4.481 4.120 -0.001 0.000 0.286 22 V C 0.006 176.017 176.094 -0.139 0.000 1.026 22 V CA -0.789 61.270 62.300 -0.402 0.000 0.868 22 V CB 1.612 33.057 31.823 -0.629 0.000 0.982 22 V HN 0.914 nan 8.190 nan 0.000 0.443 23 D N 3.190 123.560 120.400 -0.049 0.000 2.302 23 D HA 0.227 4.867 4.640 -0.001 0.000 0.248 23 D C 1.078 177.368 176.300 -0.016 0.000 1.094 23 D CA -0.182 53.811 54.000 -0.011 0.000 0.897 23 D CB 1.334 42.144 40.800 0.018 0.000 1.200 23 D HN 0.442 nan 8.370 nan 0.000 0.429 24 K N 0.824 121.219 120.400 -0.008 0.000 2.211 24 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 24 K C 1.611 178.210 176.600 -0.002 0.000 1.047 24 K CA 1.130 57.415 56.287 -0.004 0.000 0.935 24 K CB 0.066 32.569 32.500 0.006 0.000 0.728 24 K HN 0.337 nan 8.250 nan 0.000 0.452 25 S N 0.432 116.133 115.700 0.001 0.000 2.515 25 S HA -0.043 4.427 4.470 -0.001 0.000 0.231 25 S C 0.805 175.404 174.600 -0.001 0.000 0.987 25 S CA 0.191 58.391 58.200 0.001 0.000 0.936 25 S CB -0.293 62.908 63.200 0.002 0.000 0.766 25 S HN 0.257 nan 8.310 nan 0.000 0.528 26 c N 2.863 121.463 118.600 0.002 0.000 2.585 26 c HA 0.286 4.856 4.570 -0.001 0.000 0.406 26 c C 1.664 175.743 174.090 -0.017 0.000 1.312 26 c CA -0.628 55.701 56.329 0.000 0.000 1.924 26 c CB 0.432 42.966 42.510 0.040 0.000 2.578 26 c HN 0.366 nan 8.230 nan 0.000 0.580 27 K N 0.690 121.075 120.400 -0.026 0.000 2.217 27 K HA 0.001 4.321 4.320 -0.001 0.000 0.202 27 K C 0.648 177.219 176.600 -0.048 0.000 1.051 27 K CA 1.304 57.573 56.287 -0.028 0.000 0.952 27 K CB -0.003 32.482 32.500 -0.026 0.000 0.736 27 K HN 0.758 nan 8.250 nan 0.000 0.453 28 Q N -1.838 117.916 119.800 -0.076 0.000 2.553 28 Q HA 0.498 4.838 4.340 -0.001 0.000 0.293 28 Q C -1.475 174.429 176.000 -0.160 0.000 1.038 28 Q CA -0.948 54.769 55.803 -0.143 0.000 0.777 28 Q CB 2.225 30.882 28.738 -0.135 0.000 1.487 28 Q HN -0.008 nan 8.270 nan 0.000 0.426 29 F N 0.045 119.643 119.950 -0.585 0.000 2.596 29 F HA 0.497 5.024 4.527 -0.000 0.000 0.311 29 F C -1.341 174.107 175.800 -0.587 0.000 1.116 29 F CA -0.173 57.465 58.000 -0.605 0.000 0.957 29 F CB 2.261 40.799 39.000 -0.769 0.000 1.250 29 F HN 0.387 nan 8.300 nan 0.000 0.444 30 T N 5.075 119.113 114.554 -0.860 0.000 2.829 30 T HA 0.634 4.983 4.350 -0.001 0.000 0.280 30 T C -1.153 173.125 174.700 -0.704 0.000 0.999 30 T CA -0.580 61.173 62.100 -0.578 0.000 0.983 30 T CB 1.718 70.330 68.868 -0.428 0.000 0.968 30 T HN 0.350 nan 8.240 nan 0.000 0.446 31 V N 4.474 124.093 119.914 -0.491 0.000 2.417 31 V HA 0.437 4.556 4.120 -0.001 0.000 0.291 31 V C -0.300 175.525 176.094 -0.449 0.000 1.024 31 V CA -0.981 60.954 62.300 -0.608 0.000 0.861 31 V CB 1.575 32.747 31.823 -1.084 0.000 0.985 31 V HN 0.798 nan 8.190 nan 0.000 0.436 32 N N 4.466 122.947 118.700 -0.366 0.000 2.476 32 N HA 0.435 5.175 4.740 -0.001 0.000 0.257 32 N C -1.005 174.394 175.510 -0.185 0.000 0.970 32 N CA -0.442 52.469 53.050 -0.231 0.000 0.938 32 N CB 2.577 40.954 38.487 -0.183 0.000 1.144 32 N HN 0.488 nan 8.380 nan 0.000 0.500 33 L N 2.315 123.466 121.223 -0.119 0.000 2.307 33 L HA 0.511 4.850 4.340 -0.001 0.000 0.282 33 L C 0.028 176.924 176.870 0.044 0.000 1.051 33 L CA -0.083 54.740 54.840 -0.027 0.000 0.804 33 L CB 1.156 43.243 42.059 0.047 0.000 1.197 33 L HN 0.549 nan 8.230 nan 0.000 0.431 34 S N 2.335 118.087 115.700 0.086 0.000 2.627 34 S HA 0.539 5.009 4.470 -0.001 0.000 0.283 34 S C -1.071 173.654 174.600 0.208 0.000 1.127 34 S CA -0.701 57.572 58.200 0.122 0.000 0.863 34 S CB 1.476 64.722 63.200 0.077 0.000 1.121 34 S HN 0.758 nan 8.310 nan 0.000 0.479 35 H N 2.179 121.310 119.070 0.103 0.000 2.716 35 H HA 0.494 5.050 4.556 -0.000 0.000 0.260 35 H C -2.958 172.419 175.328 0.081 0.000 1.280 35 H CA -2.104 54.022 56.048 0.130 0.000 1.506 35 H CB 0.974 30.821 29.762 0.141 0.000 1.514 35 H HN 0.468 nan 8.280 nan 0.000 0.502 36 P HA 0.329 nan 4.420 nan 0.000 0.267 36 P C 0.515 177.972 177.300 0.262 0.000 1.200 36 P CA 0.882 64.099 63.100 0.195 0.000 0.772 36 P CB 1.410 33.182 31.700 0.121 0.000 0.855 37 G N 2.443 111.320 108.800 0.128 0.000 2.298 37 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.309 37 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.309 37 G C -0.340 174.568 174.900 0.013 0.000 1.279 37 G CA -0.236 44.921 45.100 0.094 0.000 1.042 37 G HN 0.470 nan 8.290 nan 0.000 0.480 38 N N -0.903 117.793 118.700 -0.006 0.000 2.082 38 N HA 0.322 5.061 4.740 -0.001 0.000 0.228 38 N C 0.123 175.597 175.510 -0.060 0.000 1.341 38 N CA -0.224 52.804 53.050 -0.036 0.000 0.873 38 N CB 1.005 39.485 38.487 -0.012 0.000 1.137 38 N HN 0.420 nan 8.380 nan 0.000 0.505 39 L N 2.319 123.500 121.223 -0.070 0.000 2.357 39 L HA 0.502 4.842 4.340 -0.001 0.000 0.273 39 L C -1.950 174.837 176.870 -0.138 0.000 1.080 39 L CA -1.825 52.974 54.840 -0.069 0.000 0.803 39 L CB 0.998 43.043 42.059 -0.023 0.000 1.174 39 L HN -0.088 nan 8.230 nan 0.000 0.443 40 P HA 0.028 nan 4.420 nan 0.000 0.274 40 P C -0.109 177.141 177.300 -0.084 0.000 1.256 40 P CA -0.504 62.546 63.100 -0.084 0.000 0.795 40 P CB 0.993 32.673 31.700 -0.033 0.000 1.038 41 K N 1.213 121.583 120.400 -0.049 0.000 2.103 41 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 41 K C 1.639 178.294 176.600 0.091 0.000 1.048 41 K CA 1.724 58.008 56.287 -0.005 0.000 0.930 41 K CB -0.357 32.173 32.500 0.049 0.000 0.716 41 K HN 0.493 nan 8.250 nan 0.000 0.444 42 N N 0.267 119.047 118.700 0.134 0.000 2.396 42 N HA -0.101 4.638 4.740 -0.001 0.000 0.180 42 N C 1.486 177.173 175.510 0.295 0.000 1.028 42 N CA 1.103 54.309 53.050 0.260 0.000 0.893 42 N CB -0.009 38.578 38.487 0.167 0.000 0.967 42 N HN 0.046 nan 8.380 nan 0.000 0.440 43 V N -0.536 119.436 119.914 0.098 0.000 2.922 43 V HA 0.195 4.315 4.120 -0.001 0.000 0.242 43 V C 1.144 177.157 176.094 -0.135 0.000 1.094 43 V CA 0.718 63.059 62.300 0.068 0.000 1.106 43 V CB -0.191 31.651 31.823 0.032 0.000 0.799 43 V HN 0.255 nan 8.190 nan 0.000 0.474 44 M N 1.153 120.557 119.600 -0.328 0.000 4.145 44 M HA 0.538 5.018 4.480 -0.001 0.000 0.493 44 M C 0.214 176.130 176.300 -0.640 0.000 1.957 44 M CA -0.404 54.632 55.300 -0.441 0.000 0.584 44 M CB 0.263 32.785 32.600 -0.130 0.000 1.446 44 M HN 0.163 nan 8.290 nan 0.000 0.557 45 G N 0.562 108.845 108.800 -0.862 0.000 2.544 45 G HA2 0.453 4.413 3.960 -0.001 0.000 0.242 45 G HA3 0.453 4.413 3.960 -0.001 0.000 0.242 45 G C -0.901 173.755 174.900 -0.406 0.000 1.247 45 G CA -0.030 44.827 45.100 -0.404 0.000 0.840 45 G HN 0.609 nan 8.290 nan 0.000 0.578 46 H N 0.301 119.469 119.070 0.164 0.000 2.806 46 H HA 0.362 4.918 4.556 -0.000 0.000 0.367 46 H C -0.307 175.190 175.328 0.282 0.000 1.136 46 H CA -0.847 55.317 56.048 0.193 0.000 1.178 46 H CB 2.314 32.125 29.762 0.081 0.000 1.718 46 H HN 0.704 nan 8.280 nan 0.000 0.540 47 N N 0.289 119.268 118.700 0.464 0.000 2.629 47 N HA 0.267 5.007 4.740 -0.001 0.000 0.279 47 N C -1.527 174.290 175.510 0.511 0.000 1.344 47 N CA -0.981 52.320 53.050 0.419 0.000 0.789 47 N CB 1.773 40.459 38.487 0.332 0.000 1.508 47 N HN 0.594 nan 8.380 nan 0.000 0.516 48 W N 0.983 122.411 121.300 0.214 0.000 2.411 48 W HA 0.693 5.353 4.660 -0.001 0.000 0.317 48 W C -1.815 174.712 176.519 0.013 0.000 1.030 48 W CA -0.576 56.839 57.345 0.117 0.000 1.239 48 W CB 1.086 30.538 29.460 -0.013 0.000 1.304 48 W HN 0.346 nan 8.180 nan 0.000 0.437 49 V N 7.632 127.250 119.914 -0.493 0.000 2.555 49 V HA 0.515 4.635 4.120 -0.001 0.000 0.302 49 V C -0.868 174.500 176.094 -1.209 0.000 1.038 49 V CA -1.052 60.840 62.300 -0.680 0.000 0.887 49 V CB 1.484 32.865 31.823 -0.736 0.000 0.991 49 V HN 0.446 nan 8.190 nan 0.000 0.434 50 L N 4.694 125.404 121.223 -0.854 0.000 2.365 50 L HA 0.949 5.289 4.340 -0.001 0.000 0.273 50 L C -0.092 176.628 176.870 -0.249 0.000 1.000 50 L CA 0.492 54.937 54.840 -0.658 0.000 0.819 50 L CB 2.032 43.694 42.059 -0.662 0.000 1.284 50 L HN 0.909 nan 8.230 nan 0.000 0.418 51 S N 0.970 116.679 115.700 0.016 0.000 2.688 51 S HA 0.702 5.172 4.470 -0.001 0.000 0.275 51 S C -0.374 174.381 174.600 0.259 0.000 1.175 51 S CA -0.175 58.120 58.200 0.159 0.000 0.818 51 S CB 0.927 64.274 63.200 0.244 0.000 1.157 51 S HN 0.937 nan 8.310 nan 0.000 0.482 52 T N -1.068 113.606 114.554 0.200 0.000 2.813 52 T HA 0.585 4.934 4.350 -0.001 0.000 0.297 52 T C 1.610 176.321 174.700 0.018 0.000 1.036 52 T CA -0.181 61.952 62.100 0.055 0.000 1.044 52 T CB 0.375 69.214 68.868 -0.048 0.000 0.993 52 T HN 1.343 nan 8.240 nan 0.000 0.535 53 A N 1.294 124.075 122.820 -0.065 0.000 1.933 53 A HA 0.203 4.523 4.320 -0.001 0.000 0.218 53 A C 2.634 180.176 177.584 -0.071 0.000 1.175 53 A CA 1.561 53.563 52.037 -0.059 0.000 0.628 53 A CB -1.475 17.476 19.000 -0.082 0.000 0.814 53 A HN 1.240 nan 8.150 nan 0.000 0.444 54 A N -0.286 122.492 122.820 -0.070 0.000 2.019 54 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 54 A C 1.548 179.102 177.584 -0.050 0.000 1.164 54 A CA 1.810 53.811 52.037 -0.060 0.000 0.644 54 A CB -0.331 18.637 19.000 -0.053 0.000 0.805 54 A HN 0.448 nan 8.150 nan 0.000 0.449 55 D N -1.402 118.982 120.400 -0.028 0.000 2.367 55 D HA 0.040 4.679 4.640 -0.001 0.000 0.207 55 D C 1.690 177.969 176.300 -0.035 0.000 1.034 55 D CA 0.437 54.430 54.000 -0.011 0.000 0.861 55 D CB -0.121 40.700 40.800 0.035 0.000 0.943 55 D HN 0.555 nan 8.370 nan 0.000 0.515 56 M N 0.594 120.133 119.600 -0.102 0.000 2.082 56 M HA -0.325 4.155 4.480 -0.001 0.000 0.258 56 M C 2.125 178.205 176.300 -0.367 0.000 1.069 56 M CA 1.732 56.818 55.300 -0.357 0.000 1.102 56 M CB 0.143 32.435 32.600 -0.515 0.000 1.336 56 M HN -0.174 nan 8.290 nan 0.000 0.404 57 Q N 0.178 119.836 119.800 -0.236 0.000 2.061 57 Q HA -0.090 4.250 4.340 -0.001 0.000 0.204 57 Q C 1.907 177.838 176.000 -0.115 0.000 0.984 57 Q CA 2.521 58.217 55.803 -0.178 0.000 0.846 57 Q CB -1.083 27.581 28.738 -0.124 0.000 0.902 57 Q HN 0.664 nan 8.270 nan 0.000 0.421 58 G N -0.566 108.189 108.800 -0.075 0.000 2.418 58 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 58 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 58 G C 1.485 176.376 174.900 -0.014 0.000 1.158 58 G CA 1.023 46.101 45.100 -0.036 0.000 0.771 58 G HN 0.314 nan 8.290 nan 0.000 0.545 59 V N 0.355 120.272 119.914 0.006 0.000 2.343 59 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 59 V C 3.022 179.163 176.094 0.079 0.000 1.051 59 V CA 1.475 63.824 62.300 0.082 0.000 1.036 59 V CB -0.257 31.701 31.823 0.226 0.000 0.654 59 V HN 0.250 nan 8.190 nan 0.000 0.451 60 V N -0.239 119.669 119.914 -0.011 0.000 2.270 60 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 60 V C 2.574 178.659 176.094 -0.015 0.000 1.043 60 V CA 2.675 64.965 62.300 -0.018 0.000 1.014 60 V CB -0.956 30.774 31.823 -0.154 0.000 0.645 60 V HN 0.615 nan 8.190 nan 0.000 0.447 61 T N -0.172 114.361 114.554 -0.035 0.000 2.652 61 T HA -0.213 4.137 4.350 -0.001 0.000 0.267 61 T C 1.627 176.326 174.700 -0.003 0.000 1.039 61 T CA 1.848 63.932 62.100 -0.026 0.000 1.153 61 T CB -0.421 68.427 68.868 -0.034 0.000 0.863 61 T HN 0.463 nan 8.240 nan 0.000 0.428 62 D N 0.676 121.080 120.400 0.007 0.000 2.219 62 D HA 0.021 4.660 4.640 -0.001 0.000 0.205 62 D C 2.314 178.635 176.300 0.035 0.000 0.970 62 D CA 0.948 54.957 54.000 0.016 0.000 0.851 62 D CB -0.753 40.055 40.800 0.013 0.000 0.943 62 D HN 0.482 nan 8.370 nan 0.000 0.488 63 G N 0.864 109.697 108.800 0.055 0.000 2.404 63 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.215 63 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.215 63 G C 1.554 176.548 174.900 0.157 0.000 1.174 63 G CA 0.629 45.787 45.100 0.096 0.000 0.780 63 G HN 0.208 nan 8.290 nan 0.000 0.537 64 M N 0.952 120.608 119.600 0.093 0.000 2.108 64 M HA -0.027 4.452 4.480 -0.001 0.000 0.261 64 M C 2.676 179.063 176.300 0.145 0.000 1.066 64 M CA 1.780 57.123 55.300 0.072 0.000 1.107 64 M CB -0.105 32.461 32.600 -0.057 0.000 1.356 64 M HN 0.277 nan 8.290 nan 0.000 0.406 65 A N -0.914 121.948 122.820 0.070 0.000 2.121 65 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 65 A C 1.979 179.581 177.584 0.031 0.000 1.154 65 A CA 1.746 53.809 52.037 0.043 0.000 0.679 65 A CB -0.565 18.445 19.000 0.016 0.000 0.795 65 A HN 0.603 nan 8.150 nan 0.000 0.458 66 S N -1.144 114.575 115.700 0.031 0.000 2.496 66 S HA 0.404 4.874 4.470 -0.001 0.000 0.224 66 S C 1.055 175.573 174.600 -0.137 0.000 0.996 66 S CA 0.684 58.861 58.200 -0.039 0.000 0.927 66 S CB -0.258 62.921 63.200 -0.035 0.000 0.774 66 S HN 1.667 nan 8.310 nan 0.000 0.524 67 G N 0.970 109.636 108.800 -0.223 0.000 2.699 67 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.686 67 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.686 67 G C 0.023 174.309 174.900 -1.023 0.000 1.301 67 G CA -0.293 44.541 45.100 -0.443 0.000 0.816 67 G HN 0.220 nan 8.290 nan 0.000 0.595 68 L N 0.641 121.307 121.223 -0.928 0.000 2.083 68 L HA 0.044 4.383 4.340 -0.001 0.000 0.209 68 L C 2.707 179.358 176.870 -0.366 0.000 1.083 68 L CA 3.072 57.455 54.840 -0.762 0.000 0.752 68 L CB -0.560 41.377 42.059 -0.205 0.000 0.899 68 L HN 0.835 nan 8.230 nan 0.000 0.433 69 D N -1.547 118.703 120.400 -0.250 0.000 2.310 69 D HA -0.189 4.451 4.640 -0.001 0.000 0.212 69 D C 1.080 177.300 176.300 -0.133 0.000 0.965 69 D CA 0.767 54.685 54.000 -0.137 0.000 0.879 69 D CB -0.275 40.469 40.800 -0.094 0.000 0.921 69 D HN 0.248 nan 8.370 nan 0.000 0.510 70 K N 0.638 120.920 120.400 -0.196 0.000 2.500 70 K HA 0.057 4.377 4.320 -0.001 0.000 0.206 70 K C -0.294 176.235 176.600 -0.119 0.000 1.034 70 K CA -0.303 55.906 56.287 -0.130 0.000 1.179 70 K CB -0.053 32.377 32.500 -0.117 0.000 0.884 70 K HN -0.069 nan 8.250 nan 0.000 0.493 71 D N 0.213 120.531 120.400 -0.136 0.000 2.811 71 D HA -0.224 4.415 4.640 -0.001 0.000 0.231 71 D C -0.712 175.626 176.300 0.064 0.000 1.157 71 D CA 0.563 54.554 54.000 -0.015 0.000 0.716 71 D CB -1.708 39.133 40.800 0.067 0.000 1.077 71 D HN 0.282 nan 8.370 nan 0.000 0.428 72 Y N -2.569 117.731 120.300 0.000 0.000 3.225 72 Y HA -0.274 4.276 4.550 -0.001 0.000 0.211 72 Y C 0.479 176.371 175.900 -0.014 0.000 1.223 72 Y CA 0.634 58.716 58.100 -0.029 0.000 1.284 72 Y CB -1.387 37.036 38.460 -0.060 0.000 1.367 72 Y HN 0.356 nan 8.280 nan 0.000 0.566 73 L N 0.165 121.411 121.223 0.038 0.000 2.410 73 L HA 0.347 4.687 4.340 -0.001 0.000 0.270 73 L C 0.201 177.050 176.870 -0.035 0.000 0.983 73 L CA -1.111 53.722 54.840 -0.013 0.000 0.822 73 L CB 1.921 43.906 42.059 -0.123 0.000 1.285 73 L HN -0.025 nan 8.230 nan 0.000 0.409 74 K N 4.400 124.789 120.400 -0.019 0.000 2.412 74 K HA 0.224 4.544 4.320 -0.001 0.000 0.284 74 K C -2.357 174.224 176.600 -0.030 0.000 1.046 74 K CA -1.290 54.988 56.287 -0.016 0.000 0.999 74 K CB 0.804 33.304 32.500 -0.001 0.000 0.941 74 K HN 0.172 nan 8.250 nan 0.000 0.474 75 P HA 0.018 nan 4.420 nan 0.000 0.268 75 P C -1.090 176.210 177.300 0.001 0.000 1.204 75 P CA 0.206 63.297 63.100 -0.014 0.000 0.768 75 P CB 0.418 32.114 31.700 -0.006 0.000 0.842 76 D N -0.746 119.663 120.400 0.016 0.000 2.837 76 D HA -0.177 4.462 4.640 -0.001 0.000 0.230 76 D C -0.129 176.185 176.300 0.023 0.000 1.152 76 D CA 0.948 54.967 54.000 0.031 0.000 0.736 76 D CB -1.318 39.499 40.800 0.028 0.000 1.084 76 D HN 0.469 nan 8.370 nan 0.000 0.429 77 D N 0.674 121.081 120.400 0.011 0.000 2.382 77 D HA 0.061 4.700 4.640 -0.001 0.000 0.259 77 D C 1.368 177.686 176.300 0.030 0.000 1.224 77 D CA 0.561 54.569 54.000 0.015 0.000 0.894 77 D CB 0.850 41.652 40.800 0.004 0.000 1.127 77 D HN 0.172 nan 8.370 nan 0.000 0.487 78 S N 4.011 119.729 115.700 0.031 0.000 2.447 78 S HA -0.129 4.341 4.470 -0.001 0.000 0.233 78 S C 1.570 176.196 174.600 0.042 0.000 1.006 78 S CA 0.473 58.695 58.200 0.036 0.000 0.957 78 S CB 0.029 63.248 63.200 0.031 0.000 0.773 78 S HN 0.518 nan 8.310 nan 0.000 0.507 79 R N 0.638 121.164 120.500 0.043 0.000 2.276 79 R HA 0.213 4.553 4.340 -0.001 0.000 0.203 79 R C -0.295 176.042 176.300 0.061 0.000 1.017 79 R CA 0.190 56.322 56.100 0.054 0.000 1.010 79 R CB -0.101 30.233 30.300 0.056 0.000 0.900 79 R HN 0.273 nan 8.270 nan 0.000 0.469 80 V N 1.868 121.812 119.914 0.051 0.000 2.389 80 V HA 0.070 4.189 4.120 -0.001 0.000 0.264 80 V C 1.375 177.486 176.094 0.028 0.000 1.049 80 V CA 0.015 62.337 62.300 0.036 0.000 0.932 80 V CB 1.165 33.011 31.823 0.038 0.000 1.011 80 V HN 0.184 nan 8.190 nan 0.000 0.475 81 I N 3.596 124.146 120.570 -0.034 0.000 2.286 81 I HA 0.142 4.311 4.170 -0.001 0.000 0.245 81 I C 1.107 177.159 176.117 -0.109 0.000 1.104 81 I CA 1.294 62.541 61.300 -0.087 0.000 1.397 81 I CB 0.111 37.992 38.000 -0.198 0.000 1.072 81 I HN 0.712 nan 8.210 nan 0.000 0.417 82 A N -0.298 122.450 122.820 -0.120 0.000 2.604 82 A HA 0.686 5.006 4.320 -0.001 0.000 0.295 82 A C -1.340 176.319 177.584 0.124 0.000 1.067 82 A CA -0.463 51.563 52.037 -0.018 0.000 0.683 82 A CB 0.928 19.853 19.000 -0.126 0.000 1.281 82 A HN 0.466 nan 8.150 nan 0.000 0.407 83 H N -1.559 117.583 119.070 0.121 0.000 3.042 83 H HA 0.796 5.351 4.556 -0.001 0.000 0.346 83 H C -0.208 175.233 175.328 0.189 0.000 1.294 83 H CA -0.143 55.999 56.048 0.158 0.000 1.141 83 H CB 0.946 30.744 29.762 0.059 0.000 1.872 83 H HN 0.876 nan 8.280 nan 0.000 0.541 84 T N -0.872 113.861 114.554 0.298 0.000 2.880 84 T HA 0.471 4.821 4.350 -0.001 0.000 0.279 84 T C 0.009 174.895 174.700 0.311 0.000 0.990 84 T CA -1.255 60.964 62.100 0.197 0.000 0.938 84 T CB 0.942 69.936 68.868 0.209 0.000 1.206 84 T HN 0.578 nan 8.240 nan 0.000 0.573 85 K N -0.086 120.445 120.400 0.219 0.000 2.117 85 K HA 0.425 4.745 4.320 -0.001 0.000 0.240 85 K C -0.300 176.435 176.600 0.224 0.000 1.031 85 K CA -0.854 55.561 56.287 0.213 0.000 0.909 85 K CB 0.385 32.971 32.500 0.143 0.000 1.097 85 K HN 0.542 nan 8.250 nan 0.000 0.492 86 L N 2.012 123.361 121.223 0.209 0.000 2.319 86 L HA 0.301 4.640 4.340 -0.001 0.000 0.280 86 L C -0.244 176.741 176.870 0.191 0.000 1.099 86 L CA 0.011 54.992 54.840 0.236 0.000 0.828 86 L CB 0.034 42.248 42.059 0.259 0.000 1.150 86 L HN 0.541 nan 8.230 nan 0.000 0.442 87 I N 1.858 122.552 120.570 0.205 0.000 2.646 87 I HA 0.874 5.044 4.170 -0.001 0.000 0.299 87 I C 0.337 176.547 176.117 0.155 0.000 1.036 87 I CA -0.676 60.722 61.300 0.164 0.000 1.074 87 I CB 1.812 39.919 38.000 0.180 0.000 1.258 87 I HN 0.607 nan 8.210 nan 0.000 0.430 88 G N 2.532 111.347 108.800 0.025 0.000 2.557 88 G HA2 0.515 4.475 3.960 -0.001 0.000 0.302 88 G HA3 0.515 4.475 3.960 -0.001 0.000 0.302 88 G C -0.351 174.305 174.900 -0.406 0.000 1.311 88 G CA -0.595 44.407 45.100 -0.163 0.000 1.030 88 G HN 0.897 nan 8.290 nan 0.000 0.509 89 S N -1.583 113.706 115.700 -0.686 0.000 2.576 89 S HA 0.454 4.924 4.470 -0.001 0.000 0.276 89 S C 1.343 175.820 174.600 -0.205 0.000 1.339 89 S CA 0.510 58.345 58.200 -0.608 0.000 1.039 89 S CB 1.100 64.018 63.200 -0.469 0.000 0.902 89 S HN 2.365 nan 8.310 nan 0.000 0.516 90 G N 1.241 109.990 108.800 -0.085 0.000 2.225 90 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.254 90 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.254 90 G C -0.165 174.734 174.900 -0.002 0.000 0.988 90 G CA 0.340 45.424 45.100 -0.027 0.000 0.625 90 G HN 0.800 nan 8.290 nan 0.000 0.527 91 E N 0.077 120.281 120.200 0.007 0.000 2.280 91 E HA 0.732 5.081 4.350 -0.001 0.000 0.261 91 E C 0.010 176.650 176.600 0.067 0.000 1.088 91 E CA -0.475 55.946 56.400 0.034 0.000 0.915 91 E CB 1.038 30.760 29.700 0.036 0.000 1.141 91 E HN 0.261 nan 8.360 nan 0.000 0.433 92 K N 0.589 121.022 120.400 0.055 0.000 2.477 92 K HA 0.455 4.775 4.320 -0.001 0.000 0.255 92 K C -1.670 174.957 176.600 0.044 0.000 0.952 92 K CA -0.747 55.570 56.287 0.050 0.000 0.826 92 K CB 2.016 34.529 32.500 0.022 0.000 1.331 92 K HN 0.349 nan 8.250 nan 0.000 0.437 93 D N 0.223 120.645 120.400 0.037 0.000 2.706 93 D HA 0.320 4.960 4.640 -0.001 0.000 0.225 93 D C -1.684 174.608 176.300 -0.014 0.000 1.241 93 D CA -0.196 53.818 54.000 0.024 0.000 0.784 93 D CB 1.746 42.584 40.800 0.062 0.000 1.521 93 D HN 0.467 nan 8.370 nan 0.000 0.461 94 S N 0.437 116.113 115.700 -0.040 0.000 2.632 94 S HA 0.864 5.334 4.470 -0.001 0.000 0.289 94 S C -1.304 173.252 174.600 -0.074 0.000 1.115 94 S CA -0.816 57.329 58.200 -0.092 0.000 0.889 94 S CB 1.939 65.071 63.200 -0.114 0.000 1.116 94 S HN 0.518 nan 8.310 nan 0.000 0.486 95 V N 0.827 120.686 119.914 -0.092 0.000 2.841 95 V HA 0.740 4.859 4.120 -0.001 0.000 0.310 95 V C -1.282 174.807 176.094 -0.008 0.000 1.090 95 V CA -0.119 62.170 62.300 -0.018 0.000 0.930 95 V CB 2.278 34.135 31.823 0.057 0.000 1.014 95 V HN 1.140 nan 8.190 nan 0.000 0.425 96 T N 7.465 122.029 114.554 0.017 0.000 2.792 96 T HA 0.717 5.066 4.350 -0.001 0.000 0.280 96 T C -0.827 173.933 174.700 0.101 0.000 0.990 96 T CA -0.111 61.971 62.100 -0.030 0.000 0.960 96 T CB 0.860 69.676 68.868 -0.086 0.000 0.939 96 T HN 0.645 nan 8.240 nan 0.000 0.439 97 F N -0.409 119.556 119.950 0.025 0.000 2.611 97 F HA 0.716 5.242 4.527 -0.001 0.000 0.324 97 F C -0.420 175.403 175.800 0.039 0.000 1.061 97 F CA -1.578 56.445 58.000 0.038 0.000 0.954 97 F CB 0.765 39.804 39.000 0.066 0.000 1.301 97 F HN 0.203 nan 8.300 nan 0.000 0.482 98 D N 1.437 121.944 120.400 0.180 0.000 2.351 98 D HA 0.150 4.790 4.640 -0.001 0.000 0.251 98 D C 1.174 177.546 176.300 0.120 0.000 1.137 98 D CA -0.042 54.005 54.000 0.079 0.000 0.879 98 D CB 2.252 43.098 40.800 0.077 0.000 1.181 98 D HN 0.475 nan 8.370 nan 0.000 0.448 99 V N 2.334 122.250 119.914 0.004 0.000 2.913 99 V HA -0.202 3.918 4.120 -0.001 0.000 0.260 99 V C 2.258 178.382 176.094 0.050 0.000 1.098 99 V CA 1.759 64.068 62.300 0.015 0.000 1.121 99 V CB -0.530 31.264 31.823 -0.047 0.000 0.714 99 V HN 0.593 nan 8.190 nan 0.000 0.487 100 S N -0.292 115.438 115.700 0.050 0.000 2.547 100 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 100 S C 1.628 176.267 174.600 0.065 0.000 0.980 100 S CA 0.707 58.937 58.200 0.050 0.000 0.941 100 S CB -0.397 62.827 63.200 0.041 0.000 0.763 100 S HN 0.638 nan 8.310 nan 0.000 0.532 101 K N 0.498 120.950 120.400 0.087 0.000 2.487 101 K HA 0.272 4.591 4.320 -0.001 0.000 0.192 101 K C -0.052 176.580 176.600 0.054 0.000 1.027 101 K CA 0.198 56.532 56.287 0.079 0.000 1.054 101 K CB -0.099 32.458 32.500 0.094 0.000 0.824 101 K HN 0.437 nan 8.250 nan 0.000 0.510 102 L N 1.149 122.394 121.223 0.036 0.000 2.325 102 L HA 0.370 4.709 4.340 -0.001 0.000 0.278 102 L C -0.300 176.648 176.870 0.130 0.000 1.023 102 L CA -0.906 53.939 54.840 0.009 0.000 0.811 102 L CB 1.427 43.397 42.059 -0.147 0.000 1.249 102 L HN -0.111 nan 8.230 nan 0.000 0.431 103 K N 1.478 122.029 120.400 0.251 0.000 2.259 103 K HA 0.349 4.669 4.320 -0.001 0.000 0.249 103 K C -0.683 176.023 176.600 0.177 0.000 0.942 103 K CA -0.728 55.662 56.287 0.172 0.000 0.816 103 K CB 1.997 34.584 32.500 0.145 0.000 1.155 103 K HN 0.437 nan 8.250 nan 0.000 0.428 104 E N 1.504 121.767 120.200 0.105 0.000 2.344 104 E HA 0.221 4.571 4.350 -0.001 0.000 0.270 104 E C 0.453 177.088 176.600 0.059 0.000 1.021 104 E CA 1.604 58.053 56.400 0.081 0.000 0.887 104 E CB 0.595 30.326 29.700 0.053 0.000 0.997 104 E HN 0.784 nan 8.360 nan 0.000 0.429 105 G N 3.520 112.349 108.800 0.050 0.000 2.143 105 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.249 105 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.249 105 G C 0.111 174.993 174.900 -0.031 0.000 0.981 105 G CA 0.367 45.474 45.100 0.012 0.000 0.665 105 G HN 0.558 nan 8.290 nan 0.000 0.528 106 E N 0.189 120.355 120.200 -0.057 0.000 2.191 106 E HA 0.542 4.892 4.350 -0.001 0.000 0.274 106 E C 0.260 176.593 176.600 -0.445 0.000 0.948 106 E CA -0.703 55.558 56.400 -0.232 0.000 0.802 106 E CB 0.643 30.206 29.700 -0.228 0.000 1.137 106 E HN 0.441 nan 8.360 nan 0.000 0.397 107 Q N 2.608 122.141 119.800 -0.445 0.000 2.279 107 Q HA 0.281 4.621 4.340 -0.001 0.000 0.256 107 Q C -1.319 174.350 176.000 -0.551 0.000 0.937 107 Q CA -0.212 55.380 55.803 -0.352 0.000 0.933 107 Q CB 0.972 29.605 28.738 -0.177 0.000 1.189 107 Q HN 0.419 nan 8.270 nan 0.000 0.417 108 Y N 1.121 121.436 120.300 0.026 0.000 2.446 108 Y HA 0.519 5.069 4.550 -0.000 0.000 0.345 108 Y C -0.158 175.770 175.900 0.046 0.000 0.984 108 Y CA -1.080 57.041 58.100 0.034 0.000 1.058 108 Y CB 1.522 40.004 38.460 0.037 0.000 1.220 108 Y HN 0.420 nan 8.280 nan 0.000 0.455 109 M N 4.065 123.792 119.600 0.211 0.000 2.393 109 M HA 0.411 4.891 4.480 -0.001 0.000 0.316 109 M C -1.037 175.354 176.300 0.151 0.000 1.087 109 M CA -0.976 54.407 55.300 0.137 0.000 0.937 109 M CB 1.464 34.136 32.600 0.120 0.000 1.668 109 M HN 0.643 nan 8.290 nan 0.000 0.438 110 F N 1.720 121.640 119.950 -0.050 0.000 2.470 110 F HA 0.968 5.495 4.527 -0.001 0.000 0.329 110 F C -0.877 174.841 175.800 -0.137 0.000 1.072 110 F CA -1.176 56.520 58.000 -0.505 0.000 0.989 110 F CB 0.984 39.477 39.000 -0.846 0.000 1.193 110 F HN 0.527 nan 8.300 nan 0.000 0.481 111 F N -0.255 119.626 119.950 -0.115 0.000 2.773 111 F HA 0.553 5.080 4.527 -0.001 0.000 0.314 111 F C -1.558 174.405 175.800 0.272 0.000 1.160 111 F CA -1.988 56.086 58.000 0.123 0.000 0.920 111 F CB 0.436 39.439 39.000 0.005 0.000 1.323 111 F HN 0.854 nan 8.300 nan 0.000 0.457 112 C N 1.544 121.163 119.300 0.531 0.000 2.319 112 C HA 0.647 5.106 4.460 -0.001 0.000 0.335 112 C C 1.332 176.571 174.990 0.416 0.000 1.274 112 C CA 0.602 59.878 59.018 0.431 0.000 1.806 112 C CB 0.534 28.483 27.740 0.348 0.000 2.329 112 C HN 1.049 nan 8.230 nan 0.000 0.524 113 T N 2.208 116.970 114.554 0.347 0.000 3.086 113 T HA 0.159 4.509 4.350 -0.001 0.000 0.250 113 T C 0.256 175.028 174.700 0.119 0.000 1.074 113 T CA -0.213 62.050 62.100 0.272 0.000 0.988 113 T CB -0.379 68.644 68.868 0.258 0.000 0.988 113 T HN 0.645 nan 8.240 nan 0.000 0.530 114 F N 3.809 123.734 119.950 -0.041 0.000 2.607 114 F HA 0.313 4.840 4.527 -0.001 0.000 0.374 114 F C -2.298 173.196 175.800 -0.511 0.000 1.104 114 F CA -2.431 55.347 58.000 -0.371 0.000 1.296 114 F CB 0.342 39.078 39.000 -0.440 0.000 1.085 114 F HN -0.039 nan 8.300 nan 0.000 0.584 115 P HA 0.091 nan 4.420 nan 0.000 0.256 115 P C 0.467 177.646 177.300 -0.202 0.000 1.173 115 P CA 1.874 64.618 63.100 -0.592 0.000 0.768 115 P CB 0.093 31.328 31.700 -0.774 0.000 0.758 116 G N 2.593 111.366 108.800 -0.045 0.000 2.299 116 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.237 116 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.237 116 G C 1.140 176.175 174.900 0.225 0.000 1.027 116 G CA 0.198 45.354 45.100 0.093 0.000 0.619 116 G HN 0.640 nan 8.290 nan 0.000 0.513 117 H N 1.185 120.311 119.070 0.094 0.000 2.428 117 H HA -0.001 4.555 4.556 -0.001 0.000 0.296 117 H C 2.947 178.291 175.328 0.027 0.000 1.062 117 H CA 1.369 57.461 56.048 0.073 0.000 1.350 117 H CB 0.111 29.958 29.762 0.142 0.000 1.403 117 H HN 0.632 nan 8.280 nan 0.000 0.533 118 S N 0.957 116.757 115.700 0.166 0.000 2.469 118 S HA -0.099 4.371 4.470 -0.001 0.000 0.238 118 S C 2.279 176.893 174.600 0.024 0.000 0.998 118 S CA 0.604 58.866 58.200 0.103 0.000 0.957 118 S CB -0.173 63.058 63.200 0.052 0.000 0.764 118 S HN 0.435 nan 8.310 nan 0.000 0.514 119 A N 1.653 124.480 122.820 0.012 0.000 2.019 119 A HA 0.189 4.508 4.320 -0.001 0.000 0.219 119 A C 2.184 179.757 177.584 -0.017 0.000 1.164 119 A CA 1.246 53.274 52.037 -0.014 0.000 0.644 119 A CB -0.451 18.544 19.000 -0.009 0.000 0.805 119 A HN 0.583 nan 8.150 nan 0.000 0.449 120 L N -2.457 118.755 121.223 -0.019 0.000 2.537 120 L HA 0.289 4.629 4.340 -0.001 0.000 0.224 120 L C 0.719 177.560 176.870 -0.049 0.000 1.065 120 L CA 0.206 55.020 54.840 -0.043 0.000 0.860 120 L CB -0.266 41.745 42.059 -0.079 0.000 1.086 120 L HN 0.290 nan 8.230 nan 0.000 0.482 121 M N 3.187 122.754 119.600 -0.055 0.000 2.754 121 M HA 0.251 4.731 4.480 -0.001 0.000 0.327 121 M C -0.581 175.849 176.300 0.218 0.000 1.288 121 M CA 0.029 55.273 55.300 -0.094 0.000 1.324 121 M CB 0.439 32.766 32.600 -0.456 0.000 1.169 121 M HN 0.025 nan 8.290 nan 0.000 0.494 122 K N 1.192 121.700 120.400 0.179 0.000 2.575 122 K HA 0.914 5.233 4.320 -0.001 0.000 0.279 122 K C -1.330 175.067 176.600 -0.337 0.000 0.969 122 K CA -0.618 55.651 56.287 -0.029 0.000 0.868 122 K CB 2.027 34.508 32.500 -0.031 0.000 1.457 122 K HN 0.502 nan 8.250 nan 0.000 0.426 123 G N 0.039 108.326 108.800 -0.856 0.000 2.559 123 G HA2 0.479 4.439 3.960 -0.001 0.000 0.291 123 G HA3 0.479 4.439 3.960 -0.001 0.000 0.291 123 G C -1.395 173.158 174.900 -0.578 0.000 1.424 123 G CA -0.338 44.296 45.100 -0.777 0.000 0.786 123 G HN 0.875 nan 8.290 nan 0.000 0.485 124 T N -1.716 112.789 114.554 -0.081 0.000 2.907 124 T HA 0.718 5.068 4.350 -0.001 0.000 0.284 124 T C -0.409 174.487 174.700 0.327 0.000 1.004 124 T CA -0.621 61.539 62.100 0.101 0.000 1.063 124 T CB 1.903 70.818 68.868 0.079 0.000 0.992 124 T HN 0.827 nan 8.240 nan 0.000 0.483 125 L N 1.811 123.229 121.223 0.325 0.000 2.356 125 L HA 0.677 5.017 4.340 -0.001 0.000 0.277 125 L C -0.737 176.276 176.870 0.238 0.000 0.996 125 L CA -0.213 54.807 54.840 0.300 0.000 0.822 125 L CB 2.018 44.254 42.059 0.296 0.000 1.256 125 L HN 0.898 nan 8.230 nan 0.000 0.413 126 T N 5.184 119.826 114.554 0.146 0.000 2.863 126 T HA 0.425 4.775 4.350 -0.001 0.000 0.285 126 T C -0.900 173.837 174.700 0.061 0.000 1.009 126 T CA -0.489 61.691 62.100 0.133 0.000 0.989 126 T CB 1.822 70.749 68.868 0.099 0.000 1.004 126 T HN 0.438 nan 8.240 nan 0.000 0.455 127 L N 3.993 125.266 121.223 0.082 0.000 2.289 127 L HA 0.632 4.971 4.340 -0.001 0.000 0.285 127 L C -0.147 176.742 176.870 0.031 0.000 1.049 127 L CA -0.357 54.501 54.840 0.030 0.000 0.804 127 L CB 0.785 42.886 42.059 0.070 0.000 1.195 127 L HN 0.823 nan 8.230 nan 0.000 0.428 128 K N 0.000 120.406 120.400 0.009 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.297 56.287 0.016 0.000 0.838 128 K CB 0.000 32.511 32.500 0.018 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543