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 3dav_1_B DATA FIRST_RESID 1 DATA SEQUENCE SWQAYVDTSL LGTGKIDRAA IVSRAGDSVW AASAGFNLSP QEIQGLAAGF DATA SEQUENCE QDPPSMFGTG IILAGQKYIT IRAEGRSIYG KLQKEGIICV ATKLCILVSH DATA SEQUENCE YPETTLPGEA AKITEALADY LVGVGY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.024 0.000 1.055 1 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 1 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 2 W N 2.648 124.077 121.300 0.214 0.000 2.381 2 W HA -0.038 4.621 4.660 -0.000 0.000 0.301 2 W C 2.487 179.168 176.519 0.271 0.000 1.205 2 W CA 1.162 58.690 57.345 0.306 0.000 1.285 2 W CB -0.110 29.510 29.460 0.267 0.000 1.133 2 W HN 0.763 nan 8.180 nan 0.000 0.521 3 Q N 1.026 121.058 119.800 0.388 0.000 2.170 3 Q HA -0.133 4.207 4.340 0.001 0.000 0.203 3 Q C 2.127 178.237 176.000 0.183 0.000 0.976 3 Q CA 2.169 58.126 55.803 0.257 0.000 0.858 3 Q CB -0.665 28.179 28.738 0.176 0.000 0.907 3 Q HN 0.187 nan 8.270 nan 0.000 0.433 4 A N -0.944 121.946 122.820 0.117 0.000 1.972 4 A HA -0.168 4.153 4.320 0.001 0.000 0.219 4 A C 1.720 179.290 177.584 -0.023 0.000 1.169 4 A CA 1.320 53.353 52.037 -0.007 0.000 0.635 4 A CB -0.852 18.073 19.000 -0.125 0.000 0.810 4 A HN 0.529 nan 8.150 nan 0.000 0.446 5 Y N -0.542 119.822 120.300 0.107 0.000 2.293 5 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 5 Y C 2.526 178.500 175.900 0.123 0.000 1.137 5 Y CA 1.426 59.603 58.100 0.128 0.000 1.202 5 Y CB -0.308 38.294 38.460 0.237 0.000 0.990 5 Y HN 0.122 nan 8.280 nan 0.000 0.537 6 V N -0.248 119.837 119.914 0.285 0.000 2.255 6 V HA -0.243 3.877 4.120 0.001 0.000 0.243 6 V C 1.784 177.946 176.094 0.113 0.000 1.038 6 V CA 2.067 64.481 62.300 0.190 0.000 1.008 6 V CB -0.529 31.410 31.823 0.193 0.000 0.645 6 V HN 0.252 nan 8.190 nan 0.000 0.449 7 D N -0.091 120.363 120.400 0.091 0.000 2.087 7 D HA -0.131 4.509 4.640 0.001 0.000 0.192 7 D C 2.276 178.588 176.300 0.019 0.000 0.993 7 D CA 2.142 56.170 54.000 0.048 0.000 0.828 7 D CB -0.309 40.512 40.800 0.036 0.000 0.968 7 D HN 0.409 nan 8.370 nan 0.000 0.448 8 T N -0.859 113.692 114.554 -0.005 0.000 2.904 8 T HA 0.029 4.379 4.350 0.001 0.000 0.243 8 T C 2.154 176.837 174.700 -0.030 0.000 1.024 8 T CA 0.795 62.873 62.100 -0.036 0.000 1.158 8 T CB -0.274 68.546 68.868 -0.081 0.000 0.867 8 T HN -0.054 nan 8.240 nan 0.000 0.429 9 S N 1.403 117.087 115.700 -0.026 0.000 2.368 9 S HA 0.089 4.559 4.470 0.001 0.000 0.224 9 S C 1.990 176.613 174.600 0.038 0.000 1.029 9 S CA 0.955 59.155 58.200 0.000 0.000 0.988 9 S CB -0.351 62.889 63.200 0.067 0.000 0.838 9 S HN 0.243 nan 8.310 nan 0.000 0.462 10 L N 0.567 121.833 121.223 0.072 0.000 2.116 10 L HA 0.150 4.491 4.340 0.001 0.000 0.200 10 L C 2.149 179.036 176.870 0.029 0.000 1.084 10 L CA 0.682 55.557 54.840 0.059 0.000 0.766 10 L CB -0.423 41.688 42.059 0.086 0.000 0.930 10 L HN 0.225 nan 8.230 nan 0.000 0.453 11 L N -0.175 121.066 121.223 0.030 0.000 2.201 11 L HA -0.076 4.264 4.340 0.001 0.000 0.212 11 L C 2.394 179.267 176.870 0.005 0.000 1.105 11 L CA 1.203 56.052 54.840 0.015 0.000 0.775 11 L CB -1.115 40.955 42.059 0.018 0.000 0.913 11 L HN 0.386 nan 8.230 nan 0.000 0.440 12 G N -0.226 108.574 108.800 0.001 0.000 2.625 12 G HA2 -0.199 3.762 3.960 0.001 0.000 0.214 12 G HA3 -0.199 3.762 3.960 0.001 0.000 0.214 12 G C 1.597 176.489 174.900 -0.014 0.000 1.132 12 G CA 1.009 46.103 45.100 -0.010 0.000 0.782 12 G HN 0.473 nan 8.290 nan 0.000 0.538 13 T N -3.001 111.545 114.554 -0.012 0.000 3.055 13 T HA 0.295 4.645 4.350 0.001 0.000 0.265 13 T C 2.157 176.849 174.700 -0.014 0.000 1.111 13 T CA 1.012 63.102 62.100 -0.017 0.000 1.118 13 T CB -0.095 68.762 68.868 -0.019 0.000 0.909 13 T HN 1.172 nan 8.240 nan 0.000 0.501 14 G N 1.589 110.384 108.800 -0.008 0.000 2.189 14 G HA2 -0.325 3.635 3.960 0.001 0.000 0.267 14 G HA3 -0.325 3.635 3.960 0.001 0.000 0.267 14 G C 0.857 175.756 174.900 -0.001 0.000 0.975 14 G CA 0.693 45.791 45.100 -0.004 0.000 0.644 14 G HN 0.592 nan 8.290 nan 0.000 0.537 15 K N -0.820 119.577 120.400 -0.006 0.000 2.380 15 K HA 0.440 4.761 4.320 0.001 0.000 0.198 15 K C 0.477 177.084 176.600 0.011 0.000 1.070 15 K CA 0.083 56.365 56.287 -0.007 0.000 1.040 15 K CB 0.924 33.402 32.500 -0.036 0.000 0.903 15 K HN 0.407 nan 8.250 nan 0.000 0.549 16 I N 2.366 122.942 120.570 0.011 0.000 2.410 16 I HA 0.038 4.209 4.170 0.001 0.000 0.286 16 I C 0.199 176.323 176.117 0.011 0.000 1.009 16 I CA -0.462 60.851 61.300 0.020 0.000 1.111 16 I CB 1.650 39.655 38.000 0.008 0.000 1.262 16 I HN 0.054 nan 8.210 nan 0.000 0.443 17 D N 5.881 126.295 120.400 0.024 0.000 2.301 17 D HA -0.008 4.632 4.640 0.001 0.000 0.206 17 D C 0.456 176.720 176.300 -0.060 0.000 0.979 17 D CA 0.361 54.366 54.000 0.008 0.000 0.874 17 D CB 0.416 41.243 40.800 0.045 0.000 0.968 17 D HN 0.527 nan 8.370 nan 0.000 0.510 18 R N -0.542 119.868 120.500 -0.150 0.000 2.698 18 R HA 0.811 5.152 4.340 0.001 0.000 0.275 18 R C -1.547 174.479 176.300 -0.456 0.000 1.001 18 R CA -1.122 54.760 56.100 -0.364 0.000 0.896 18 R CB 1.967 31.879 30.300 -0.647 0.000 1.218 18 R HN 0.004 nan 8.270 nan 0.000 0.462 19 A N 1.005 123.665 122.820 -0.266 0.000 2.604 19 A HA 0.875 5.196 4.320 0.001 0.000 0.295 19 A C -1.690 176.087 177.584 0.321 0.000 1.067 19 A CA -0.322 51.717 52.037 0.003 0.000 0.683 19 A CB 2.017 21.047 19.000 0.049 0.000 1.281 19 A HN 1.091 nan 8.150 nan 0.000 0.407 20 A N 0.534 123.569 122.820 0.358 0.000 2.556 20 A HA 0.847 5.167 4.320 0.001 0.000 0.294 20 A C -1.269 176.382 177.584 0.110 0.000 1.091 20 A CA -0.423 51.763 52.037 0.249 0.000 0.704 20 A CB 1.034 20.148 19.000 0.191 0.000 1.300 20 A HN 0.898 nan 8.150 nan 0.000 0.406 21 I N 1.891 122.484 120.570 0.039 0.000 2.410 21 I HA 0.482 4.653 4.170 0.001 0.000 0.286 21 I C -0.334 175.613 176.117 -0.283 0.000 1.009 21 I CA -0.916 60.319 61.300 -0.108 0.000 1.111 21 I CB 1.760 39.725 38.000 -0.058 0.000 1.262 21 I HN 0.581 nan 8.210 nan 0.000 0.443 22 V N 2.806 122.464 119.914 -0.427 0.000 2.815 22 V HA 0.558 4.679 4.120 0.001 0.000 0.314 22 V C 0.240 175.746 176.094 -0.980 0.000 1.064 22 V CA -0.518 61.430 62.300 -0.586 0.000 0.952 22 V CB 1.935 33.551 31.823 -0.343 0.000 1.020 22 V HN 0.750 nan 8.190 nan 0.000 0.439 23 S N 3.097 118.063 115.700 -1.223 0.000 2.558 23 S HA 0.112 4.583 4.470 0.001 0.000 0.293 23 S C 1.342 175.547 174.600 -0.658 0.000 1.292 23 S CA -0.065 57.406 58.200 -1.216 0.000 1.063 23 S CB 0.271 63.075 63.200 -0.661 0.000 0.831 23 S HN 0.889 nan 8.310 nan 0.000 0.499 24 R N 3.408 123.571 120.500 -0.562 0.000 2.117 24 R HA -0.140 4.200 4.340 0.001 0.000 0.243 24 R C 2.174 178.347 176.300 -0.213 0.000 1.143 24 R CA 1.662 57.554 56.100 -0.347 0.000 0.968 24 R CB -1.180 28.966 30.300 -0.256 0.000 0.863 24 R HN 0.805 nan 8.270 nan 0.000 0.444 25 A N -0.554 122.163 122.820 -0.172 0.000 2.206 25 A HA 0.131 4.451 4.320 0.001 0.000 0.211 25 A C 1.331 178.858 177.584 -0.094 0.000 1.158 25 A CA 1.042 53.022 52.037 -0.094 0.000 0.761 25 A CB -0.169 18.802 19.000 -0.048 0.000 0.801 25 A HN 0.453 nan 8.150 nan 0.000 0.473 26 G N 0.413 109.124 108.800 -0.149 0.000 2.160 26 G HA2 -0.304 3.656 3.960 0.001 0.000 0.251 26 G HA3 -0.304 3.656 3.960 0.001 0.000 0.251 26 G C 0.282 175.123 174.900 -0.098 0.000 1.008 26 G CA 0.859 45.883 45.100 -0.126 0.000 0.724 26 G HN 0.822 nan 8.290 nan 0.000 0.514 27 D N -0.570 119.775 120.400 -0.091 0.000 2.398 27 D HA 0.293 4.934 4.640 0.001 0.000 0.210 27 D C 0.898 177.185 176.300 -0.020 0.000 1.094 27 D CA 0.862 54.839 54.000 -0.039 0.000 0.839 27 D CB -0.029 40.768 40.800 -0.005 0.000 0.963 27 D HN 1.104 nan 8.370 nan 0.000 0.506 28 S N -1.299 114.362 115.700 -0.065 0.000 2.567 28 S HA 0.485 4.955 4.470 0.001 0.000 0.270 28 S C -1.095 173.429 174.600 -0.127 0.000 1.152 28 S CA -0.974 57.218 58.200 -0.013 0.000 0.835 28 S CB 1.698 64.995 63.200 0.162 0.000 1.115 28 S HN -0.086 nan 8.310 nan 0.000 0.459 29 V N 2.914 122.809 119.914 -0.030 0.000 2.364 29 V HA 0.256 4.376 4.120 0.001 0.000 0.272 29 V C 0.214 176.396 176.094 0.147 0.000 1.036 29 V CA -0.397 61.875 62.300 -0.047 0.000 0.880 29 V CB 0.395 32.197 31.823 -0.035 0.000 0.991 29 V HN 1.006 nan 8.190 nan 0.000 0.460 30 W N 3.160 124.389 121.300 -0.119 0.000 2.576 30 W HA 0.475 5.136 4.660 0.001 0.000 0.270 30 W C 0.853 177.385 176.519 0.021 0.000 1.255 30 W CA 0.244 57.525 57.345 -0.106 0.000 1.314 30 W CB -0.102 29.132 29.460 -0.377 0.000 1.101 30 W HN 0.621 nan 8.180 nan 0.000 0.595 31 A N -0.697 122.265 122.820 0.237 0.000 2.574 31 A HA 0.817 5.138 4.320 0.001 0.000 0.297 31 A C -1.460 176.224 177.584 0.166 0.000 1.062 31 A CA -0.170 52.003 52.037 0.227 0.000 0.686 31 A CB 1.019 20.207 19.000 0.314 0.000 1.285 31 A HN 0.175 nan 8.150 nan 0.000 0.403 32 A N 0.740 123.658 122.820 0.163 0.000 2.566 32 A HA 0.773 5.093 4.320 0.001 0.000 0.297 32 A C -0.101 177.586 177.584 0.172 0.000 1.059 32 A CA 0.192 52.334 52.037 0.175 0.000 0.691 32 A CB 0.902 19.973 19.000 0.117 0.000 1.282 32 A HN 2.249 nan 8.150 nan 0.000 0.401 33 S N 1.431 117.253 115.700 0.204 0.000 2.580 33 S HA 0.610 5.081 4.470 0.001 0.000 0.274 33 S C 0.654 175.341 174.600 0.146 0.000 1.329 33 S CA 0.027 58.314 58.200 0.145 0.000 1.036 33 S CB 1.155 64.415 63.200 0.099 0.000 0.919 33 S HN 2.198 nan 8.310 nan 0.000 0.515 34 A N 1.707 124.586 122.820 0.098 0.000 2.566 34 A HA 0.469 4.789 4.320 0.001 0.000 0.245 34 A C 1.606 179.247 177.584 0.095 0.000 1.056 34 A CA 0.179 52.265 52.037 0.082 0.000 0.757 34 A CB -1.550 17.484 19.000 0.056 0.000 0.979 34 A HN 2.455 nan 8.150 nan 0.000 0.508 35 G N 1.340 110.195 108.800 0.091 0.000 2.179 35 G HA2 -0.282 3.678 3.960 0.001 0.000 0.260 35 G HA3 -0.282 3.678 3.960 0.001 0.000 0.260 35 G C 0.178 175.171 174.900 0.155 0.000 0.977 35 G CA 0.491 45.645 45.100 0.090 0.000 0.641 35 G HN 1.336 nan 8.290 nan 0.000 0.533 36 F N 2.712 122.657 119.950 -0.007 0.000 2.406 36 F HA 0.466 4.994 4.527 0.002 0.000 0.358 36 F C 0.001 175.798 175.800 -0.006 0.000 1.161 36 F CA -1.163 56.827 58.000 -0.017 0.000 1.185 36 F CB 0.222 39.214 39.000 -0.014 0.000 1.421 36 F HN -0.021 nan 8.300 nan 0.000 0.576 37 N N 7.852 126.449 118.700 -0.171 0.000 2.439 37 N HA 0.289 5.030 4.740 0.001 0.000 0.249 37 N C -0.904 174.417 175.510 -0.315 0.000 1.003 37 N CA -0.245 52.685 53.050 -0.200 0.000 0.942 37 N CB 1.963 40.400 38.487 -0.084 0.000 1.115 37 N HN 0.577 nan 8.380 nan 0.000 0.505 38 L N 1.659 122.672 121.223 -0.351 0.000 2.272 38 L HA 0.287 4.628 4.340 0.001 0.000 0.289 38 L C 1.140 177.911 176.870 -0.164 0.000 1.032 38 L CA -0.689 53.971 54.840 -0.299 0.000 0.810 38 L CB 1.102 42.955 42.059 -0.344 0.000 1.205 38 L HN 0.454 nan 8.230 nan 0.000 0.422 39 S N 2.819 118.447 115.700 -0.120 0.000 2.593 39 S HA 0.296 4.766 4.470 0.001 0.000 0.269 39 S C -1.843 172.716 174.600 -0.067 0.000 1.334 39 S CA -1.028 57.125 58.200 -0.077 0.000 1.015 39 S CB 1.178 64.343 63.200 -0.057 0.000 0.912 39 S HN 0.390 nan 8.310 nan 0.000 0.541 40 P HA -0.130 nan 4.420 nan 0.000 0.215 40 P C 1.351 178.628 177.300 -0.039 0.000 1.157 40 P CA 1.419 64.494 63.100 -0.042 0.000 0.874 40 P CB -0.044 31.639 31.700 -0.029 0.000 0.790 41 Q N -0.354 119.426 119.800 -0.033 0.000 2.084 41 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 41 Q C 2.136 178.119 176.000 -0.029 0.000 0.978 41 Q CA 1.482 57.268 55.803 -0.027 0.000 0.844 41 Q CB -0.752 27.973 28.738 -0.022 0.000 0.898 41 Q HN 0.398 nan 8.270 nan 0.000 0.426 42 E N 0.309 120.487 120.200 -0.037 0.000 2.051 42 E HA -0.181 4.170 4.350 0.001 0.000 0.192 42 E C 2.006 178.582 176.600 -0.040 0.000 0.991 42 E CA 1.454 57.832 56.400 -0.037 0.000 0.799 42 E CB -0.309 29.360 29.700 -0.052 0.000 0.748 42 E HN 0.593 nan 8.360 nan 0.000 0.449 43 I N -1.169 119.366 120.570 -0.059 0.000 2.546 43 I HA -0.205 3.966 4.170 0.001 0.000 0.255 43 I C 2.052 178.139 176.117 -0.049 0.000 1.163 43 I CA 1.101 62.360 61.300 -0.067 0.000 1.457 43 I CB -0.238 37.700 38.000 -0.103 0.000 1.092 43 I HN -0.022 nan 8.210 nan 0.000 0.434 44 Q N 1.816 121.592 119.800 -0.040 0.000 2.046 44 Q HA -0.055 4.286 4.340 0.001 0.000 0.200 44 Q C 2.443 178.434 176.000 -0.015 0.000 0.975 44 Q CA 1.793 57.579 55.803 -0.029 0.000 0.836 44 Q CB -0.480 28.244 28.738 -0.025 0.000 0.896 44 Q HN 0.725 nan 8.270 nan 0.000 0.428 45 G N 0.848 109.639 108.800 -0.015 0.000 2.422 45 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 45 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 45 G C 1.354 176.250 174.900 -0.006 0.000 1.146 45 G CA 0.618 45.711 45.100 -0.012 0.000 0.769 45 G HN 0.222 nan 8.290 nan 0.000 0.547 46 L N 1.240 122.469 121.223 0.010 0.000 2.056 46 L HA 0.229 4.570 4.340 0.001 0.000 0.207 46 L C 3.058 180.019 176.870 0.153 0.000 1.078 46 L CA 1.998 56.871 54.840 0.055 0.000 0.749 46 L CB -0.686 41.423 42.059 0.083 0.000 0.901 46 L HN 0.223 nan 8.230 nan 0.000 0.433 47 A N -0.584 122.297 122.820 0.102 0.000 1.933 47 A HA -0.098 4.223 4.320 0.001 0.000 0.218 47 A C 2.429 180.073 177.584 0.099 0.000 1.175 47 A CA 1.698 53.799 52.037 0.107 0.000 0.628 47 A CB -1.072 17.926 19.000 -0.004 0.000 0.814 47 A HN 0.543 nan 8.150 nan 0.000 0.444 48 A N -0.456 122.389 122.820 0.041 0.000 1.930 48 A HA 0.162 4.483 4.320 0.001 0.000 0.217 48 A C 2.399 179.983 177.584 0.000 0.000 1.175 48 A CA 1.785 53.833 52.037 0.017 0.000 0.627 48 A CB -1.353 17.645 19.000 -0.002 0.000 0.815 48 A HN 0.716 nan 8.150 nan 0.000 0.443 49 G N -0.988 107.790 108.800 -0.036 0.000 2.440 49 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 49 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 49 G C 1.329 176.110 174.900 -0.198 0.000 1.154 49 G CA 1.179 46.189 45.100 -0.151 0.000 0.767 49 G HN 0.436 nan 8.290 nan 0.000 0.552 50 F N 0.904 120.825 119.950 -0.049 0.000 2.234 50 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 50 F C 2.982 178.761 175.800 -0.035 0.000 1.087 50 F CA 1.197 59.170 58.000 -0.045 0.000 1.340 50 F CB 0.061 39.028 39.000 -0.054 0.000 1.031 50 F HN 0.103 nan 8.300 nan 0.000 0.500 51 Q N -0.695 119.175 119.800 0.117 0.000 2.297 51 Q HA -0.099 4.241 4.340 0.001 0.000 0.204 51 Q C 0.068 176.085 176.000 0.027 0.000 0.962 51 Q CA 1.098 56.937 55.803 0.061 0.000 0.879 51 Q CB -0.221 28.541 28.738 0.040 0.000 0.947 51 Q HN 0.326 nan 8.270 nan 0.000 0.462 52 D N -0.899 119.501 120.400 -0.000 0.000 2.621 52 D HA 0.197 4.837 4.640 0.001 0.000 0.274 52 D C -2.185 174.086 176.300 -0.048 0.000 1.215 52 D CA -1.822 52.170 54.000 -0.013 0.000 0.810 52 D CB 1.082 41.878 40.800 -0.006 0.000 1.248 52 D HN -0.218 nan 8.370 nan 0.000 0.517 53 P HA -0.077 nan 4.420 nan 0.000 0.216 53 P C -1.562 175.691 177.300 -0.078 0.000 1.153 53 P CA 1.047 64.062 63.100 -0.141 0.000 0.858 53 P CB -0.464 31.161 31.700 -0.125 0.000 0.789 54 P HA -0.136 nan 4.420 nan 0.000 0.223 54 P C 1.534 178.922 177.300 0.148 0.000 1.144 54 P CA 1.622 64.821 63.100 0.166 0.000 0.783 54 P CB -0.724 31.042 31.700 0.110 0.000 0.771 55 S N -1.848 113.872 115.700 0.033 0.000 2.447 55 S HA -0.099 4.372 4.470 0.001 0.000 0.233 55 S C 1.800 176.389 174.600 -0.018 0.000 1.006 55 S CA 0.864 59.073 58.200 0.016 0.000 0.957 55 S CB -1.023 62.170 63.200 -0.012 0.000 0.773 55 S HN -0.051 nan 8.310 nan 0.000 0.507 56 M N 0.588 120.117 119.600 -0.118 0.000 2.374 56 M HA 0.136 4.616 4.480 0.001 0.000 0.264 56 M C 1.483 177.653 176.300 -0.215 0.000 1.067 56 M CA 0.824 55.992 55.300 -0.219 0.000 1.103 56 M CB -1.543 30.834 32.600 -0.372 0.000 1.402 56 M HN 0.364 nan 8.290 nan 0.000 0.444 57 F N 0.007 119.936 119.950 -0.036 0.000 2.234 57 F HA -0.044 4.482 4.527 -0.000 0.000 0.299 57 F C 2.527 178.320 175.800 -0.012 0.000 1.087 57 F CA 1.141 59.129 58.000 -0.020 0.000 1.340 57 F CB -0.892 38.094 39.000 -0.022 0.000 1.031 57 F HN 0.237 nan 8.300 nan 0.000 0.500 58 G N -0.611 108.277 108.800 0.147 0.000 2.403 58 G HA2 -0.190 3.771 3.960 0.001 0.000 0.216 58 G HA3 -0.190 3.771 3.960 0.001 0.000 0.216 58 G C 1.694 176.620 174.900 0.044 0.000 1.154 58 G CA 1.342 46.490 45.100 0.081 0.000 0.784 58 G HN 0.394 nan 8.290 nan 0.000 0.538 59 T N -2.346 112.219 114.554 0.018 0.000 3.031 59 T HA 0.432 4.783 4.350 0.001 0.000 0.254 59 T C 1.442 176.142 174.700 0.001 0.000 1.060 59 T CA 1.075 63.175 62.100 0.002 0.000 1.135 59 T CB 0.030 68.888 68.868 -0.016 0.000 0.896 59 T HN 1.527 nan 8.240 nan 0.000 0.472 60 G N 1.291 110.084 108.800 -0.011 0.000 2.728 60 G HA2 -0.039 3.922 3.960 0.001 0.000 0.294 60 G HA3 -0.039 3.922 3.960 0.001 0.000 0.294 60 G C -0.845 174.048 174.900 -0.012 0.000 1.342 60 G CA -0.493 44.605 45.100 -0.002 0.000 0.866 60 G HN 0.678 nan 8.290 nan 0.000 0.534 61 I N 0.404 121.002 120.570 0.047 0.000 2.382 61 I HA 0.445 4.615 4.170 0.001 0.000 0.285 61 I C 0.166 176.381 176.117 0.164 0.000 1.007 61 I CA -0.500 60.839 61.300 0.065 0.000 1.142 61 I CB 1.460 39.489 38.000 0.048 0.000 1.289 61 I HN 0.386 nan 8.210 nan 0.000 0.453 62 I N 7.797 128.424 120.570 0.095 0.000 2.307 62 I HA 0.454 4.624 4.170 0.001 0.000 0.289 62 I C -0.617 175.558 176.117 0.097 0.000 1.021 62 I CA -0.171 61.187 61.300 0.096 0.000 1.224 62 I CB 0.600 38.622 38.000 0.036 0.000 1.376 62 I HN 0.367 nan 8.210 nan 0.000 0.470 63 L N 5.479 126.804 121.223 0.170 0.000 2.482 63 L HA 0.549 4.889 4.340 0.001 0.000 0.263 63 L C 0.529 177.483 176.870 0.140 0.000 0.957 63 L CA -0.976 53.940 54.840 0.125 0.000 0.836 63 L CB 2.039 44.193 42.059 0.157 0.000 1.324 63 L HN 0.694 nan 8.230 nan 0.000 0.406 64 A N 2.061 124.876 122.820 -0.008 0.000 2.704 64 A HA -0.014 4.306 4.320 0.001 0.000 0.299 64 A C 1.369 178.968 177.584 0.025 0.000 1.507 64 A CA 1.440 53.468 52.037 -0.016 0.000 0.776 64 A CB -1.877 17.157 19.000 0.055 0.000 1.027 64 A HN 2.017 nan 8.150 nan 0.000 0.475 65 G N -2.694 106.112 108.800 0.009 0.000 2.179 65 G HA2 -0.239 3.722 3.960 0.001 0.000 0.260 65 G HA3 -0.239 3.722 3.960 0.001 0.000 0.260 65 G C -0.033 174.859 174.900 -0.013 0.000 0.977 65 G CA 1.071 46.169 45.100 -0.004 0.000 0.641 65 G HN 1.417 nan 8.290 nan 0.000 0.533 66 Q N -0.843 118.954 119.800 -0.004 0.000 2.433 66 Q HA 0.613 4.953 4.340 0.001 0.000 0.279 66 Q C -0.479 175.463 176.000 -0.097 0.000 1.105 66 Q CA -0.910 54.836 55.803 -0.096 0.000 0.815 66 Q CB 2.016 30.630 28.738 -0.207 0.000 1.403 66 Q HN 0.192 nan 8.270 nan 0.000 0.435 67 K N 1.821 122.120 120.400 -0.169 0.000 2.293 67 K HA 0.315 4.636 4.320 0.001 0.000 0.267 67 K C -1.588 174.906 176.600 -0.177 0.000 1.010 67 K CA -0.282 55.954 56.287 -0.085 0.000 0.875 67 K CB 0.572 33.047 32.500 -0.042 0.000 1.106 67 K HN 0.470 nan 8.250 nan 0.000 0.450 68 Y N 2.615 122.921 120.300 0.009 0.000 2.304 68 Y HA 0.203 4.754 4.550 0.001 0.000 0.328 68 Y C 0.554 176.454 175.900 0.001 0.000 1.123 68 Y CA -0.951 57.153 58.100 0.006 0.000 1.218 68 Y CB 1.044 39.509 38.460 0.010 0.000 1.207 68 Y HN 0.225 nan 8.280 nan 0.000 0.495 69 I N 2.344 122.995 120.570 0.135 0.000 2.505 69 I HA 0.006 4.177 4.170 0.001 0.000 0.287 69 I C 0.364 176.544 176.117 0.104 0.000 1.104 69 I CA -0.885 60.474 61.300 0.100 0.000 1.387 69 I CB -0.406 37.647 38.000 0.088 0.000 1.404 69 I HN 0.663 nan 8.210 nan 0.000 0.528 70 T N 7.035 121.613 114.554 0.041 0.000 2.829 70 T HA 0.189 4.540 4.350 0.001 0.000 0.293 70 T C 0.962 175.705 174.700 0.072 0.000 0.970 70 T CA 0.174 62.216 62.100 -0.097 0.000 1.168 70 T CB 0.532 69.134 68.868 -0.444 0.000 0.911 70 T HN 0.538 nan 8.240 nan 0.000 0.535 71 I N 1.962 122.591 120.570 0.098 0.000 4.323 71 I HA 0.283 4.454 4.170 0.001 0.000 0.328 71 I C 0.877 177.151 176.117 0.262 0.000 1.310 71 I CA 0.324 61.770 61.300 0.244 0.000 1.186 71 I CB 0.436 38.560 38.000 0.207 0.000 1.130 71 I HN 0.467 nan 8.210 nan 0.000 0.411 72 R N 0.888 121.425 120.500 0.062 0.000 2.561 72 R HA 0.728 5.069 4.340 0.001 0.000 0.266 72 R C -1.991 174.138 176.300 -0.285 0.000 1.091 72 R CA -0.494 55.589 56.100 -0.028 0.000 0.927 72 R CB 1.674 31.781 30.300 -0.321 0.000 1.240 72 R HN -0.121 nan 8.270 nan 0.000 0.449 73 A N 4.129 126.828 122.820 -0.202 0.000 2.626 73 A HA 0.408 4.729 4.320 0.001 0.000 0.293 73 A C -1.455 176.084 177.584 -0.074 0.000 1.111 73 A CA -0.475 51.376 52.037 -0.310 0.000 0.874 73 A CB 1.100 19.701 19.000 -0.665 0.000 1.451 73 A HN 0.747 nan 8.150 nan 0.000 0.396 74 E N 2.229 122.371 120.200 -0.097 0.000 2.552 74 E HA 0.466 4.817 4.350 0.001 0.000 0.297 74 E C 0.396 176.987 176.600 -0.014 0.000 1.038 74 E CA 0.391 56.775 56.400 -0.027 0.000 0.856 74 E CB 0.763 30.468 29.700 0.009 0.000 1.222 74 E HN 2.229 nan 8.360 nan 0.000 0.422 75 G N 5.697 114.509 108.800 0.020 0.000 2.646 75 G HA2 -0.445 3.515 3.960 0.001 0.000 0.324 75 G HA3 -0.445 3.515 3.960 0.001 0.000 0.324 75 G C 0.671 175.642 174.900 0.118 0.000 1.195 75 G CA 1.477 46.608 45.100 0.052 0.000 0.976 75 G HN 0.875 nan 8.290 nan 0.000 0.546 76 R N -0.138 120.443 120.500 0.135 0.000 2.397 76 R HA 0.580 4.921 4.340 0.001 0.000 0.241 76 R C 0.182 176.695 176.300 0.355 0.000 0.914 76 R CA 0.781 57.017 56.100 0.227 0.000 1.071 76 R CB 0.383 30.750 30.300 0.112 0.000 1.116 76 R HN 0.370 nan 8.270 nan 0.000 0.524 77 S N 1.231 117.056 115.700 0.208 0.000 2.552 77 S HA 0.515 4.986 4.470 0.001 0.000 0.314 77 S C -0.702 173.876 174.600 -0.037 0.000 1.099 77 S CA -0.630 57.661 58.200 0.152 0.000 1.070 77 S CB 1.624 64.798 63.200 -0.045 0.000 0.998 77 S HN 0.177 nan 8.310 nan 0.000 0.474 78 I N 4.165 124.782 120.570 0.077 0.000 2.439 78 I HA 0.380 4.551 4.170 0.001 0.000 0.283 78 I C -1.465 174.784 176.117 0.220 0.000 1.023 78 I CA -0.601 60.638 61.300 -0.100 0.000 1.100 78 I CB 1.067 38.791 38.000 -0.460 0.000 1.238 78 I HN 0.498 nan 8.210 nan 0.000 0.445 79 Y N 3.880 124.125 120.300 -0.092 0.000 2.429 79 Y HA 0.827 5.376 4.550 -0.002 0.000 0.342 79 Y C 0.558 176.434 175.900 -0.041 0.000 1.004 79 Y CA -1.746 56.337 58.100 -0.029 0.000 1.075 79 Y CB 2.136 40.608 38.460 0.021 0.000 1.214 79 Y HN 0.524 nan 8.280 nan 0.000 0.455 80 G N 2.180 111.063 108.800 0.138 0.000 2.680 80 G HA2 0.697 4.658 3.960 0.001 0.000 0.290 80 G HA3 0.697 4.658 3.960 0.001 0.000 0.290 80 G C -1.488 173.513 174.900 0.169 0.000 1.355 80 G CA -1.037 44.143 45.100 0.133 0.000 0.903 80 G HN 0.268 nan 8.290 nan 0.000 0.474 81 K N -0.059 120.471 120.400 0.216 0.000 2.427 81 K HA 0.495 4.815 4.320 0.001 0.000 0.252 81 K C -1.831 174.874 176.600 0.174 0.000 0.931 81 K CA -0.857 55.541 56.287 0.185 0.000 0.793 81 K CB 2.758 35.342 32.500 0.140 0.000 1.211 81 K HN 0.301 nan 8.250 nan 0.000 0.426 82 L N 3.916 125.210 121.223 0.118 0.000 2.401 82 L HA 0.167 4.508 4.340 0.001 0.000 0.263 82 L C 0.069 176.924 176.870 -0.025 0.000 1.004 82 L CA 0.453 55.265 54.840 -0.046 0.000 0.881 82 L CB 0.735 42.613 42.059 -0.303 0.000 1.219 82 L HN 0.743 nan 8.230 nan 0.000 0.441 83 Q N 2.168 121.963 119.800 -0.009 0.000 2.095 83 Q HA -0.311 4.029 4.340 0.001 0.000 0.396 83 Q C 0.392 176.406 176.000 0.023 0.000 0.650 83 Q CA 2.527 58.334 55.803 0.006 0.000 0.949 83 Q CB -0.803 27.933 28.738 -0.004 0.000 2.635 83 Q HN 0.546 nan 8.270 nan 0.000 0.845 84 K N 1.098 121.508 120.400 0.018 0.000 2.358 84 K HA 0.251 4.572 4.320 0.001 0.000 0.200 84 K C -0.161 176.444 176.600 0.008 0.000 1.030 84 K CA 0.255 56.566 56.287 0.039 0.000 1.097 84 K CB 0.596 33.122 32.500 0.043 0.000 0.862 84 K HN 0.383 nan 8.250 nan 0.000 0.534 85 E N -0.026 120.127 120.200 -0.079 0.000 2.292 85 E HA 0.552 4.903 4.350 0.001 0.000 0.258 85 E C 0.126 176.440 176.600 -0.476 0.000 1.115 85 E CA -0.665 55.547 56.400 -0.314 0.000 0.929 85 E CB 1.347 30.960 29.700 -0.144 0.000 1.161 85 E HN 0.137 nan 8.360 nan 0.000 0.453 86 G N -0.151 107.997 108.800 -1.087 0.000 2.441 86 G HA2 0.456 4.416 3.960 0.001 0.000 0.294 86 G HA3 0.456 4.416 3.960 0.001 0.000 0.294 86 G C -1.742 172.590 174.900 -0.946 0.000 1.393 86 G CA -0.845 43.801 45.100 -0.757 0.000 0.796 86 G HN 0.364 nan 8.290 nan 0.000 0.494 87 I N -1.475 118.749 120.570 -0.576 0.000 2.689 87 I HA 0.742 4.913 4.170 0.001 0.000 0.299 87 I C -0.656 175.386 176.117 -0.125 0.000 1.059 87 I CA -1.366 59.704 61.300 -0.383 0.000 1.055 87 I CB 2.104 39.782 38.000 -0.536 0.000 1.243 87 I HN 0.310 nan 8.210 nan 0.000 0.425 88 I N 3.669 124.194 120.570 -0.075 0.000 2.418 88 I HA 0.394 4.564 4.170 0.001 0.000 0.287 88 I C -1.006 175.130 176.117 0.032 0.000 1.008 88 I CA -0.357 60.873 61.300 -0.117 0.000 1.104 88 I CB 1.486 39.323 38.000 -0.272 0.000 1.264 88 I HN 0.672 nan 8.210 nan 0.000 0.438 89 C N 6.473 125.875 119.300 0.171 0.000 2.301 89 C HA 0.694 5.154 4.460 0.001 0.000 0.323 89 C C 0.296 175.524 174.990 0.397 0.000 1.265 89 C CA -0.703 58.475 59.018 0.267 0.000 1.503 89 C CB 1.198 29.142 27.740 0.341 0.000 2.195 89 C HN 0.491 nan 8.230 nan 0.000 0.477 90 V N 3.044 123.085 119.914 0.211 0.000 2.531 90 V HA 0.734 4.855 4.120 0.001 0.000 0.301 90 V C 0.338 176.359 176.094 -0.122 0.000 1.034 90 V CA -0.367 62.021 62.300 0.147 0.000 0.865 90 V CB 1.591 33.494 31.823 0.134 0.000 0.995 90 V HN 1.002 nan 8.190 nan 0.000 0.424 91 A N 3.591 126.240 122.820 -0.285 0.000 2.328 91 A HA 0.754 5.075 4.320 0.001 0.000 0.284 91 A C 0.641 178.111 177.584 -0.189 0.000 1.160 91 A CA 0.138 51.890 52.037 -0.475 0.000 0.818 91 A CB 0.645 19.206 19.000 -0.732 0.000 1.087 91 A HN 1.005 nan 8.150 nan 0.000 0.504 92 T N 0.371 114.828 114.554 -0.162 0.000 2.906 92 T HA 0.349 4.700 4.350 0.001 0.000 0.283 92 T C 1.100 175.761 174.700 -0.065 0.000 1.098 92 T CA -0.076 61.991 62.100 -0.055 0.000 0.960 92 T CB 0.248 69.129 68.868 0.022 0.000 1.776 92 T HN 0.548 nan 8.240 nan 0.000 0.594 93 K N 0.009 120.401 120.400 -0.013 0.000 2.025 93 K HA 0.113 4.434 4.320 0.001 0.000 0.207 93 K C 2.112 178.688 176.600 -0.040 0.000 1.049 93 K CA 1.278 57.551 56.287 -0.022 0.000 0.933 93 K CB -0.417 32.080 32.500 -0.006 0.000 0.714 93 K HN 0.370 nan 8.250 nan 0.000 0.438 94 L N -0.052 121.166 121.223 -0.009 0.000 2.537 94 L HA 0.148 4.489 4.340 0.001 0.000 0.224 94 L C 1.040 177.802 176.870 -0.180 0.000 1.065 94 L CA -0.420 54.430 54.840 0.018 0.000 0.860 94 L CB 0.674 42.856 42.059 0.205 0.000 1.086 94 L HN 0.289 nan 8.230 nan 0.000 0.482 95 C N -1.483 117.657 119.300 -0.268 0.000 3.044 95 C HA 0.691 5.152 4.460 0.001 0.000 0.315 95 C C -0.416 174.294 174.990 -0.466 0.000 1.320 95 C CA -1.300 57.383 59.018 -0.558 0.000 1.582 95 C CB 1.242 28.568 27.740 -0.690 0.000 2.039 95 C HN 0.099 nan 8.230 nan 0.000 0.466 96 I N 2.095 122.353 120.570 -0.520 0.000 2.362 96 I HA 0.377 4.547 4.170 0.001 0.000 0.289 96 I C -0.410 175.545 176.117 -0.269 0.000 0.994 96 I CA -0.418 60.619 61.300 -0.439 0.000 1.158 96 I CB 1.400 39.121 38.000 -0.465 0.000 1.315 96 I HN 0.540 nan 8.210 nan 0.000 0.451 97 L N 6.950 128.082 121.223 -0.152 0.000 2.290 97 L HA 0.406 4.747 4.340 0.001 0.000 0.284 97 L C -0.477 176.402 176.870 0.016 0.000 1.078 97 L CA -0.650 54.166 54.840 -0.040 0.000 0.815 97 L CB 1.082 43.149 42.059 0.013 0.000 1.162 97 L HN 0.311 nan 8.230 nan 0.000 0.435 98 V N 2.670 122.617 119.914 0.056 0.000 2.350 98 V HA 0.313 4.433 4.120 0.001 0.000 0.285 98 V C -0.041 176.124 176.094 0.119 0.000 1.014 98 V CA -0.280 62.088 62.300 0.113 0.000 0.831 98 V CB 1.466 33.393 31.823 0.173 0.000 1.000 98 V HN 0.767 nan 8.190 nan 0.000 0.433 99 S N 3.149 118.883 115.700 0.056 0.000 2.478 99 S HA 0.538 5.008 4.470 0.001 0.000 0.312 99 S C -0.731 173.861 174.600 -0.015 0.000 1.094 99 S CA -0.497 57.712 58.200 0.014 0.000 1.081 99 S CB 0.955 64.162 63.200 0.012 0.000 1.007 99 S HN 0.884 nan 8.310 nan 0.000 0.475 100 H N 2.300 121.252 119.070 -0.197 0.000 2.463 100 H HA 0.603 5.161 4.556 0.003 0.000 0.332 100 H C -1.109 174.163 175.328 -0.093 0.000 1.127 100 H CA -0.645 55.257 56.048 -0.243 0.000 1.238 100 H CB 0.621 30.138 29.762 -0.408 0.000 1.478 100 H HN 0.685 nan 8.280 nan 0.000 0.499 101 Y N 3.235 123.158 120.300 -0.628 0.000 2.442 101 Y HA 0.587 5.141 4.550 0.006 0.000 0.344 101 Y C -3.093 172.574 175.900 -0.387 0.000 0.976 101 Y CA -3.236 54.650 58.100 -0.357 0.000 1.040 101 Y CB 1.055 39.375 38.460 -0.233 0.000 1.228 101 Y HN 0.443 nan 8.280 nan 0.000 0.451 102 P HA 0.076 nan 4.420 nan 0.000 0.279 102 P C -0.015 177.326 177.300 0.068 0.000 1.282 102 P CA -0.175 62.928 63.100 0.006 0.000 0.788 102 P CB 1.111 32.851 31.700 0.066 0.000 1.139 103 E N -1.189 119.042 120.200 0.052 0.000 2.418 103 E HA -0.102 4.249 4.350 0.001 0.000 0.197 103 E C 1.088 177.731 176.600 0.073 0.000 1.026 103 E CA 1.198 57.641 56.400 0.071 0.000 0.862 103 E CB -0.989 28.737 29.700 0.043 0.000 0.799 103 E HN 0.428 nan 8.360 nan 0.000 0.518 104 T N -1.694 112.898 114.554 0.062 0.000 3.088 104 T HA -0.051 4.299 4.350 0.001 0.000 0.259 104 T C 1.011 175.732 174.700 0.035 0.000 1.122 104 T CA 0.684 62.809 62.100 0.042 0.000 1.095 104 T CB 0.142 69.029 68.868 0.031 0.000 0.930 104 T HN 0.155 nan 8.240 nan 0.000 0.508 105 T N 1.386 115.976 114.554 0.059 0.000 2.824 105 T HA 0.573 4.924 4.350 0.001 0.000 0.280 105 T C -0.224 174.444 174.700 -0.054 0.000 0.995 105 T CA -1.029 61.071 62.100 0.000 0.000 1.009 105 T CB 0.585 69.440 68.868 -0.021 0.000 0.955 105 T HN 0.285 nan 8.240 nan 0.000 0.452 106 L N 7.245 128.404 121.223 -0.108 0.000 2.499 106 L HA 0.216 4.557 4.340 0.001 0.000 0.273 106 L C -0.857 175.805 176.870 -0.346 0.000 1.195 106 L CA -1.581 53.172 54.840 -0.146 0.000 0.882 106 L CB 0.743 42.740 42.059 -0.102 0.000 1.133 106 L HN 0.627 nan 8.230 nan 0.000 0.483 107 P HA -0.172 nan 4.420 nan 0.000 0.216 107 P C 1.364 178.412 177.300 -0.419 0.000 1.150 107 P CA 1.513 64.254 63.100 -0.598 0.000 0.843 107 P CB 0.143 31.746 31.700 -0.162 0.000 0.787 108 G N 0.233 108.901 108.800 -0.220 0.000 2.422 108 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 108 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 108 G C 1.556 176.360 174.900 -0.160 0.000 1.146 108 G CA 0.459 45.478 45.100 -0.135 0.000 0.769 108 G HN 0.299 nan 8.290 nan 0.000 0.547 109 E N 0.432 120.516 120.200 -0.195 0.000 2.072 109 E HA 0.044 4.395 4.350 0.001 0.000 0.190 109 E C 2.960 179.437 176.600 -0.205 0.000 0.982 109 E CA 0.602 56.904 56.400 -0.164 0.000 0.803 109 E CB -0.134 29.484 29.700 -0.136 0.000 0.755 109 E HN 0.385 nan 8.360 nan 0.000 0.453 110 A N 1.761 124.375 122.820 -0.344 0.000 1.877 110 A HA -0.154 4.167 4.320 0.001 0.000 0.216 110 A C 2.427 179.839 177.584 -0.287 0.000 1.186 110 A CA 1.783 53.613 52.037 -0.346 0.000 0.620 110 A CB -0.721 17.909 19.000 -0.616 0.000 0.822 110 A HN 0.290 nan 8.150 nan 0.000 0.443 111 A N -0.294 122.310 122.820 -0.361 0.000 1.883 111 A HA -0.228 4.093 4.320 0.001 0.000 0.217 111 A C 2.171 179.683 177.584 -0.120 0.000 1.186 111 A CA 2.169 54.004 52.037 -0.337 0.000 0.624 111 A CB -0.512 18.304 19.000 -0.307 0.000 0.822 111 A HN 0.556 nan 8.150 nan 0.000 0.444 112 K N -0.558 119.789 120.400 -0.087 0.000 2.057 112 K HA -0.072 4.249 4.320 0.001 0.000 0.206 112 K C 1.859 178.447 176.600 -0.020 0.000 1.050 112 K CA 1.483 57.754 56.287 -0.027 0.000 0.935 112 K CB -0.297 32.185 32.500 -0.030 0.000 0.715 112 K HN 0.507 nan 8.250 nan 0.000 0.439 113 I N 0.391 120.933 120.570 -0.046 0.000 2.226 113 I HA -0.261 3.909 4.170 0.001 0.000 0.245 113 I C 2.614 178.733 176.117 0.002 0.000 1.100 113 I CA 1.715 63.000 61.300 -0.025 0.000 1.374 113 I CB -0.295 37.682 38.000 -0.039 0.000 1.057 113 I HN 0.344 nan 8.210 nan 0.000 0.413 114 T N -1.003 113.545 114.554 -0.009 0.000 3.035 114 T HA -0.050 4.301 4.350 0.001 0.000 0.259 114 T C 1.753 176.488 174.700 0.057 0.000 1.078 114 T CA 0.625 62.740 62.100 0.025 0.000 1.132 114 T CB -0.058 68.817 68.868 0.012 0.000 0.900 114 T HN 0.180 nan 8.240 nan 0.000 0.480 115 E N 1.406 121.642 120.200 0.060 0.000 2.077 115 E HA -0.033 4.318 4.350 0.001 0.000 0.193 115 E C 2.554 179.208 176.600 0.090 0.000 0.989 115 E CA 1.314 57.772 56.400 0.096 0.000 0.800 115 E CB -0.672 29.097 29.700 0.115 0.000 0.746 115 E HN 0.679 nan 8.360 nan 0.000 0.452 116 A N 1.490 124.355 122.820 0.075 0.000 1.877 116 A HA -0.175 4.146 4.320 0.001 0.000 0.216 116 A C 2.263 179.924 177.584 0.127 0.000 1.186 116 A CA 1.396 53.484 52.037 0.085 0.000 0.620 116 A CB -0.698 18.333 19.000 0.053 0.000 0.822 116 A HN 0.242 nan 8.150 nan 0.000 0.443 117 L N -0.265 121.026 121.223 0.114 0.000 2.127 117 L HA -0.082 4.259 4.340 0.001 0.000 0.211 117 L C 2.616 179.603 176.870 0.195 0.000 1.089 117 L CA 2.069 57.008 54.840 0.165 0.000 0.757 117 L CB -0.776 41.367 42.059 0.140 0.000 0.899 117 L HN 0.364 nan 8.230 nan 0.000 0.434 118 A N -0.990 121.911 122.820 0.137 0.000 1.898 118 A HA -0.188 4.133 4.320 0.001 0.000 0.216 118 A C 2.023 179.680 177.584 0.122 0.000 1.181 118 A CA 1.708 53.813 52.037 0.113 0.000 0.620 118 A CB -0.731 18.319 19.000 0.083 0.000 0.819 118 A HN 0.493 nan 8.150 nan 0.000 0.442 119 D N -1.568 118.909 120.400 0.128 0.000 2.117 119 D HA -0.167 4.474 4.640 0.001 0.000 0.197 119 D C 1.679 178.063 176.300 0.140 0.000 0.987 119 D CA 1.579 55.648 54.000 0.116 0.000 0.829 119 D CB -0.453 40.412 40.800 0.109 0.000 0.961 119 D HN 0.589 nan 8.370 nan 0.000 0.460 120 Y N 1.488 121.827 120.300 0.064 0.000 2.097 120 Y HA -0.199 4.351 4.550 0.001 0.000 0.282 120 Y C 2.323 178.268 175.900 0.075 0.000 1.152 120 Y CA 1.445 59.588 58.100 0.072 0.000 1.136 120 Y CB -0.491 38.025 38.460 0.094 0.000 0.975 120 Y HN -0.094 nan 8.280 nan 0.000 0.498 121 L N -1.164 120.150 121.223 0.153 0.000 2.046 121 L HA -0.245 4.096 4.340 0.001 0.000 0.208 121 L C 2.335 179.236 176.870 0.051 0.000 1.077 121 L CA 1.253 56.134 54.840 0.068 0.000 0.747 121 L CB -0.690 41.449 42.059 0.135 0.000 0.896 121 L HN 0.153 nan 8.230 nan 0.000 0.432 122 V N -0.099 119.850 119.914 0.058 0.000 2.427 122 V HA -0.182 3.938 4.120 0.001 0.000 0.248 122 V C 2.592 178.689 176.094 0.006 0.000 1.051 122 V CA 1.879 64.206 62.300 0.044 0.000 1.048 122 V CB -1.143 30.706 31.823 0.044 0.000 0.666 122 V HN 0.571 nan 8.190 nan 0.000 0.456 123 G N -0.069 108.713 108.800 -0.030 0.000 2.418 123 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 123 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 123 G C 1.584 176.420 174.900 -0.107 0.000 1.158 123 G CA 1.290 46.352 45.100 -0.064 0.000 0.771 123 G HN 0.424 nan 8.290 nan 0.000 0.545 124 V N 0.372 120.169 119.914 -0.195 0.000 2.871 124 V HA 0.326 4.447 4.120 0.001 0.000 0.256 124 V C 1.933 178.015 176.094 -0.020 0.000 1.082 124 V CA 1.333 63.526 62.300 -0.179 0.000 1.105 124 V CB -0.426 31.196 31.823 -0.335 0.000 0.713 124 V HN 0.897 nan 8.190 nan 0.000 0.473 125 G N -1.685 107.145 108.800 0.050 0.000 2.189 125 G HA2 -0.164 3.796 3.960 0.001 0.000 0.113 125 G HA3 -0.164 3.796 3.960 0.001 0.000 0.113 125 G C -0.505 174.536 174.900 0.235 0.000 1.038 125 G CA -0.388 44.783 45.100 0.119 0.000 0.704 125 G HN 0.314 nan 8.290 nan 0.000 0.490 126 Y N 0.000 120.313 120.300 0.021 0.000 2.660 126 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 126 Y CA 0.000 58.165 58.100 0.108 0.000 1.940 126 Y CB 0.000 38.523 38.460 0.105 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758