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 1xxd_1_D DATA FIRST_RESID 5 DATA SEQUENCE QPLEKIAPYP QAEKGMKRQV IQLTPQEDES TLKVELLIGQ TLEVDcNLHR DATA SEQUENCE LGGKLENKTL EGWGYDYYVF DKVSSNDFTR VVcXXXXKEK KFVTAYLGDA DATA SEQUENCE GMLRYNSKLP IVVYTPDNVD VKYRVWKAEE KIDNAVVR 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.981 176.000 -0.032 0.000 1.003 5 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 5 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 6 P HA 0.027 nan 4.420 nan 0.000 0.262 6 P C 1.002 178.284 177.300 -0.030 0.000 1.199 6 P CA 0.175 63.258 63.100 -0.028 0.000 0.763 6 P CB 0.579 32.270 31.700 -0.015 0.000 0.790 7 L N 3.871 125.061 121.223 -0.056 0.000 2.089 7 L HA -0.218 4.123 4.340 0.001 0.000 0.213 7 L C 1.978 178.874 176.870 0.044 0.000 1.079 7 L CA 1.895 56.694 54.840 -0.068 0.000 0.758 7 L CB -0.716 41.234 42.059 -0.181 0.000 0.891 7 L HN 0.412 nan 8.230 nan 0.000 0.433 8 E N -0.750 119.471 120.200 0.035 0.000 2.472 8 E HA -0.236 4.115 4.350 0.001 0.000 0.200 8 E C 1.813 178.414 176.600 0.001 0.000 1.046 8 E CA 0.524 56.947 56.400 0.039 0.000 0.871 8 E CB -0.054 29.657 29.700 0.018 0.000 0.806 8 E HN 0.506 nan 8.360 nan 0.000 0.533 9 K N 0.459 120.862 120.400 0.005 0.000 2.418 9 K HA 0.021 4.341 4.320 0.001 0.000 0.195 9 K C 1.644 178.249 176.600 0.010 0.000 1.035 9 K CA 0.269 56.560 56.287 0.007 0.000 1.003 9 K CB 0.315 32.820 32.500 0.009 0.000 0.793 9 K HN 0.067 nan 8.250 nan 0.000 0.494 10 I N -0.298 120.268 120.570 -0.007 0.000 2.681 10 I HA 0.114 4.285 4.170 0.001 0.000 0.247 10 I C 0.627 176.628 176.117 -0.193 0.000 1.091 10 I CA -0.035 61.257 61.300 -0.013 0.000 1.442 10 I CB 0.418 38.418 38.000 -0.000 0.000 1.219 10 I HN -0.018 nan 8.210 nan 0.000 0.451 11 A N 0.068 122.682 122.820 -0.343 0.000 2.594 11 A HA 0.636 4.957 4.320 0.001 0.000 0.291 11 A C -2.566 174.610 177.584 -0.679 0.000 1.105 11 A CA -1.107 50.369 52.037 -0.935 0.000 0.694 11 A CB 0.614 18.950 19.000 -1.107 0.000 1.291 11 A HN -0.106 nan 8.150 nan 0.000 0.410 12 P HA 0.210 nan 4.420 nan 0.000 0.235 12 P C -1.197 175.876 177.300 -0.379 0.000 1.765 12 P CA 0.301 63.166 63.100 -0.393 0.000 1.034 12 P CB -0.926 30.615 31.700 -0.266 0.000 1.984 13 Y N 3.119 123.302 120.300 -0.196 0.000 2.587 13 Y HA 0.109 4.660 4.550 0.000 0.000 0.344 13 Y C -1.018 174.816 175.900 -0.109 0.000 1.061 13 Y CA -2.335 55.669 58.100 -0.161 0.000 1.370 13 Y CB -0.532 37.869 38.460 -0.098 0.000 1.163 13 Y HN 0.292 nan 8.280 nan 0.000 0.527 14 P HA -0.126 nan 4.420 nan 0.000 0.264 14 P C -0.552 176.783 177.300 0.059 0.000 1.173 14 P CA 0.201 63.241 63.100 -0.099 0.000 0.761 14 P CB 0.797 32.309 31.700 -0.312 0.000 0.794 15 Q N 0.787 120.611 119.800 0.039 0.000 2.417 15 Q HA 0.354 4.694 4.340 0.001 0.000 0.241 15 Q C 0.433 176.519 176.000 0.143 0.000 1.008 15 Q CA -0.246 55.616 55.803 0.098 0.000 0.901 15 Q CB 0.435 29.199 28.738 0.044 0.000 1.259 15 Q HN 0.569 nan 8.270 nan 0.000 0.489 16 A N 1.781 124.721 122.820 0.199 0.000 2.483 16 A HA 0.043 4.364 4.320 0.001 0.000 0.238 16 A C 0.078 177.721 177.584 0.098 0.000 1.070 16 A CA 0.049 52.219 52.037 0.223 0.000 0.770 16 A CB 0.102 19.206 19.000 0.172 0.000 1.008 16 A HN 0.666 nan 8.150 nan 0.000 0.497 17 E N 1.090 121.336 120.200 0.076 0.000 2.249 17 E HA 0.185 4.536 4.350 0.001 0.000 0.280 17 E C -0.543 176.084 176.600 0.045 0.000 1.016 17 E CA -0.589 55.831 56.400 0.034 0.000 0.830 17 E CB 0.701 30.406 29.700 0.008 0.000 1.081 17 E HN 0.571 nan 8.360 nan 0.000 0.395 18 K N 1.358 121.777 120.400 0.031 0.000 2.419 18 K HA -0.197 4.123 4.320 0.001 0.000 0.258 18 K C 0.801 177.423 176.600 0.036 0.000 1.089 18 K CA 1.075 57.380 56.287 0.030 0.000 1.180 18 K CB -0.383 32.129 32.500 0.020 0.000 0.778 18 K HN 0.942 nan 8.250 nan 0.000 0.492 19 G N 2.109 110.933 108.800 0.041 0.000 2.175 19 G HA2 -0.282 3.678 3.960 0.001 0.000 0.244 19 G HA3 -0.282 3.678 3.960 0.001 0.000 0.244 19 G C -0.044 174.894 174.900 0.062 0.000 0.982 19 G CA 0.105 45.232 45.100 0.045 0.000 0.641 19 G HN 0.502 nan 8.290 nan 0.000 0.527 20 M N -0.662 118.983 119.600 0.076 0.000 2.691 20 M HA 0.651 5.132 4.480 0.001 0.000 0.293 20 M C -0.254 176.109 176.300 0.106 0.000 1.259 20 M CA -0.899 54.465 55.300 0.107 0.000 0.827 20 M CB 2.468 35.153 32.600 0.142 0.000 1.753 20 M HN 0.265 nan 8.290 nan 0.000 0.465 21 K N 0.259 120.726 120.400 0.112 0.000 2.512 21 K HA 0.684 5.004 4.320 0.001 0.000 0.263 21 K C -1.379 175.231 176.600 0.016 0.000 0.966 21 K CA -1.123 55.202 56.287 0.064 0.000 0.851 21 K CB 2.528 35.047 32.500 0.032 0.000 1.395 21 K HN 0.603 nan 8.250 nan 0.000 0.440 22 R N 1.655 122.098 120.500 -0.094 0.000 2.255 22 R HA 0.154 4.494 4.340 0.001 0.000 0.326 22 R C -0.878 175.253 176.300 -0.281 0.000 0.986 22 R CA -0.316 55.564 56.100 -0.368 0.000 0.847 22 R CB 1.073 31.123 30.300 -0.417 0.000 1.111 22 R HN 0.631 nan 8.270 nan 0.000 0.452 23 Q N 3.247 122.869 119.800 -0.296 0.000 2.307 23 Q HA 0.344 4.684 4.340 0.001 0.000 0.262 23 Q C -0.949 174.913 176.000 -0.231 0.000 0.961 23 Q CA -0.861 54.828 55.803 -0.190 0.000 0.882 23 Q CB 2.721 31.398 28.738 -0.102 0.000 1.264 23 Q HN 0.336 nan 8.270 nan 0.000 0.446 24 V N 4.165 123.955 119.914 -0.207 0.000 2.513 24 V HA 0.517 4.637 4.120 0.001 0.000 0.299 24 V C -0.213 175.756 176.094 -0.208 0.000 1.035 24 V CA -0.625 61.534 62.300 -0.235 0.000 0.889 24 V CB 1.754 33.433 31.823 -0.240 0.000 0.988 24 V HN 0.662 nan 8.190 nan 0.000 0.440 25 I N 3.799 124.214 120.570 -0.258 0.000 2.439 25 I HA 0.409 4.580 4.170 0.001 0.000 0.285 25 I C -0.723 175.218 176.117 -0.294 0.000 1.021 25 I CA -0.570 60.528 61.300 -0.338 0.000 1.091 25 I CB 1.923 39.589 38.000 -0.558 0.000 1.242 25 I HN 0.537 nan 8.210 nan 0.000 0.439 26 Q N 6.682 126.352 119.800 -0.216 0.000 2.368 26 Q HA 0.542 4.882 4.340 0.001 0.000 0.263 26 Q C -1.308 174.608 176.000 -0.140 0.000 1.009 26 Q CA -0.269 55.435 55.803 -0.165 0.000 0.818 26 Q CB 1.339 30.015 28.738 -0.104 0.000 1.239 26 Q HN 0.571 nan 8.270 nan 0.000 0.464 27 L N 2.110 123.211 121.223 -0.204 0.000 2.399 27 L HA 0.514 4.854 4.340 0.001 0.000 0.266 27 L C 0.630 177.495 176.870 -0.010 0.000 1.114 27 L CA -0.751 53.981 54.840 -0.181 0.000 0.804 27 L CB 1.140 42.810 42.059 -0.648 0.000 1.146 27 L HN 0.667 nan 8.230 nan 0.000 0.451 28 T N -0.339 114.298 114.554 0.139 0.000 2.889 28 T HA 0.398 4.749 4.350 0.001 0.000 0.291 28 T C -2.448 172.380 174.700 0.214 0.000 0.995 28 T CA -1.892 60.292 62.100 0.141 0.000 1.092 28 T CB 1.146 70.090 68.868 0.126 0.000 0.954 28 T HN 0.233 nan 8.240 nan 0.000 0.506 29 P HA 0.154 nan 4.420 nan 0.000 0.266 29 P C -0.497 176.870 177.300 0.111 0.000 1.193 29 P CA 0.014 63.193 63.100 0.131 0.000 0.770 29 P CB 0.335 32.079 31.700 0.073 0.000 0.836 30 Q N 1.428 121.275 119.800 0.077 0.000 2.379 30 Q HA 0.144 4.484 4.340 0.001 0.000 0.278 30 Q C 0.836 176.828 176.000 -0.014 0.000 1.068 30 Q CA -0.701 55.096 55.803 -0.010 0.000 0.816 30 Q CB 1.593 30.243 28.738 -0.146 0.000 1.387 30 Q HN 0.348 nan 8.270 nan 0.000 0.413 31 E N 0.932 121.118 120.200 -0.023 0.000 2.065 31 E HA -0.188 4.162 4.350 0.001 0.000 0.201 31 E C -0.006 176.584 176.600 -0.017 0.000 1.016 31 E CA 1.673 58.065 56.400 -0.014 0.000 0.818 31 E CB 0.249 29.939 29.700 -0.017 0.000 0.749 31 E HN 0.538 nan 8.360 nan 0.000 0.453 32 D N -0.414 119.962 120.400 -0.040 0.000 2.378 32 D HA 0.095 4.735 4.640 0.001 0.000 0.265 32 D C -0.047 176.210 176.300 -0.071 0.000 1.229 32 D CA -0.076 53.903 54.000 -0.035 0.000 0.914 32 D CB 0.467 41.252 40.800 -0.026 0.000 1.140 32 D HN -0.096 nan 8.370 nan 0.000 0.516 33 E N 0.703 120.871 120.200 -0.053 0.000 2.418 33 E HA -0.101 4.249 4.350 0.001 0.000 0.197 33 E C 1.605 178.204 176.600 -0.003 0.000 1.026 33 E CA 0.448 56.797 56.400 -0.085 0.000 0.862 33 E CB 0.149 29.913 29.700 0.107 0.000 0.799 33 E HN 0.448 nan 8.360 nan 0.000 0.518 34 S N 0.902 116.610 115.700 0.013 0.000 2.507 34 S HA -0.097 4.373 4.470 0.001 0.000 0.235 34 S C 1.869 176.481 174.600 0.020 0.000 0.988 34 S CA 1.304 59.522 58.200 0.030 0.000 0.944 34 S CB -0.421 62.793 63.200 0.024 0.000 0.762 34 S HN 0.310 nan 8.310 nan 0.000 0.526 35 T N -1.073 113.478 114.554 -0.006 0.000 3.085 35 T HA 0.493 4.844 4.350 0.001 0.000 0.264 35 T C 0.257 174.956 174.700 -0.001 0.000 1.019 35 T CA -0.572 61.529 62.100 0.000 0.000 0.910 35 T CB -0.171 68.690 68.868 -0.011 0.000 1.059 35 T HN 0.290 nan 8.240 nan 0.000 0.542 36 L N 0.474 121.683 121.223 -0.022 0.000 2.332 36 L HA 0.745 5.085 4.340 0.001 0.000 0.269 36 L C -0.239 176.726 176.870 0.158 0.000 1.016 36 L CA -1.190 53.642 54.840 -0.014 0.000 0.809 36 L CB 2.029 43.855 42.059 -0.388 0.000 1.280 36 L HN 0.020 nan 8.230 nan 0.000 0.447 37 K N 0.176 120.732 120.400 0.260 0.000 2.556 37 K HA 0.615 4.936 4.320 0.001 0.000 0.274 37 K C -1.841 174.955 176.600 0.327 0.000 0.966 37 K CA -0.674 55.764 56.287 0.252 0.000 0.865 37 K CB 2.917 35.480 32.500 0.106 0.000 1.444 37 K HN 0.172 nan 8.250 nan 0.000 0.433 38 V N 1.350 121.386 119.914 0.203 0.000 2.444 38 V HA 0.301 4.421 4.120 0.001 0.000 0.294 38 V C -0.591 175.566 176.094 0.103 0.000 1.022 38 V CA -0.753 61.668 62.300 0.203 0.000 0.850 38 V CB 1.458 33.328 31.823 0.079 0.000 0.992 38 V HN 0.731 nan 8.190 nan 0.000 0.426 39 E N 4.849 125.165 120.200 0.194 0.000 2.174 39 E HA 0.490 4.841 4.350 0.001 0.000 0.282 39 E C -1.204 175.462 176.600 0.111 0.000 0.992 39 E CA -0.643 55.813 56.400 0.094 0.000 0.803 39 E CB 1.222 31.076 29.700 0.256 0.000 1.090 39 E HN 0.647 nan 8.360 nan 0.000 0.396 40 L N 6.105 127.322 121.223 -0.011 0.000 2.260 40 L HA 0.253 4.593 4.340 0.001 0.000 0.289 40 L C -0.208 176.649 176.870 -0.022 0.000 1.057 40 L CA -0.454 54.370 54.840 -0.027 0.000 0.811 40 L CB 0.591 42.552 42.059 -0.163 0.000 1.184 40 L HN 0.532 nan 8.230 nan 0.000 0.429 41 L N 6.084 127.340 121.223 0.054 0.000 2.407 41 L HA 0.423 4.763 4.340 0.001 0.000 0.261 41 L C -0.031 176.891 176.870 0.086 0.000 1.108 41 L CA -0.072 54.819 54.840 0.086 0.000 0.995 41 L CB 0.068 42.226 42.059 0.164 0.000 1.349 41 L HN 0.523 nan 8.230 nan 0.000 0.423 42 I N 1.212 121.717 120.570 -0.108 0.000 2.440 42 I HA 0.756 4.926 4.170 0.001 0.000 0.294 42 I C 0.918 176.867 176.117 -0.281 0.000 0.995 42 I CA -0.178 60.966 61.300 -0.259 0.000 1.306 42 I CB 1.490 39.049 38.000 -0.736 0.000 1.407 42 I HN 0.571 nan 8.210 nan 0.000 0.501 43 G N 4.633 113.292 108.800 -0.235 0.000 2.351 43 G HA2 0.328 4.289 3.960 0.001 0.000 0.279 43 G HA3 0.328 4.289 3.960 0.001 0.000 0.279 43 G C -2.106 172.590 174.900 -0.339 0.000 1.297 43 G CA -0.744 44.140 45.100 -0.361 0.000 0.886 43 G HN 0.647 nan 8.290 nan 0.000 0.493 44 Q N -1.109 118.399 119.800 -0.488 0.000 2.418 44 Q HA 0.658 4.999 4.340 0.001 0.000 0.282 44 Q C -1.240 174.667 176.000 -0.156 0.000 1.044 44 Q CA -0.966 54.739 55.803 -0.163 0.000 0.813 44 Q CB 1.793 30.525 28.738 -0.010 0.000 1.428 44 Q HN 0.418 nan 8.270 nan 0.000 0.402 45 T N 2.726 117.380 114.554 0.168 0.000 2.799 45 T HA 0.426 4.776 4.350 0.001 0.000 0.296 45 T C -0.310 174.438 174.700 0.081 0.000 0.947 45 T CA 0.070 62.288 62.100 0.196 0.000 1.141 45 T CB -0.150 68.860 68.868 0.237 0.000 0.891 45 T HN 0.311 nan 8.240 nan 0.000 0.533 46 L N 2.470 123.723 121.223 0.050 0.000 2.376 46 L HA 0.511 4.851 4.340 0.001 0.000 0.258 46 L C -0.077 176.813 176.870 0.033 0.000 1.013 46 L CA -1.136 53.725 54.840 0.034 0.000 0.822 46 L CB 2.440 44.510 42.059 0.019 0.000 1.388 46 L HN 0.410 nan 8.230 nan 0.000 0.413 47 E N 1.323 121.537 120.200 0.024 0.000 2.001 47 E HA 0.344 4.695 4.350 0.001 0.000 0.279 47 E C -0.543 176.059 176.600 0.003 0.000 1.045 47 E CA -0.256 56.153 56.400 0.015 0.000 0.833 47 E CB 0.963 30.668 29.700 0.008 0.000 1.077 47 E HN 0.373 nan 8.360 nan 0.000 0.397 48 V N 1.250 121.167 119.914 0.005 0.000 3.267 48 V HA 0.611 4.731 4.120 0.001 0.000 0.317 48 V C 0.078 176.159 176.094 -0.021 0.000 1.131 48 V CA -0.344 61.949 62.300 -0.011 0.000 1.031 48 V CB 1.795 33.618 31.823 -0.000 0.000 1.159 48 V HN 0.608 nan 8.190 nan 0.000 0.454 49 D N -0.202 120.173 120.400 -0.041 0.000 3.604 49 D HA 0.159 4.799 4.640 0.001 0.000 0.181 49 D C 1.249 177.538 176.300 -0.017 0.000 1.161 49 D CA 0.922 54.901 54.000 -0.035 0.000 1.302 49 D CB 0.453 41.217 40.800 -0.061 0.000 1.058 49 D HN 0.842 nan 8.370 nan 0.000 0.348 50 c N -1.542 117.047 118.600 -0.019 0.000 2.791 50 c HA 0.400 4.971 4.570 0.001 0.000 0.288 50 c C 1.719 175.822 174.090 0.021 0.000 1.271 50 c CA -0.197 56.155 56.329 0.037 0.000 1.726 50 c CB -1.380 41.158 42.510 0.047 0.000 2.145 50 c HN 0.391 nan 8.230 nan 0.000 0.572 51 N N 0.329 118.974 118.700 -0.091 0.000 2.373 51 N HA 0.165 4.905 4.740 0.001 0.000 0.181 51 N C -0.299 174.967 175.510 -0.406 0.000 1.082 51 N CA -0.068 52.895 53.050 -0.145 0.000 0.885 51 N CB 0.256 38.732 38.487 -0.018 0.000 0.977 51 N HN 0.325 nan 8.380 nan 0.000 0.462 52 L N 0.795 121.794 121.223 -0.374 0.000 2.280 52 L HA 0.268 4.608 4.340 0.001 0.000 0.287 52 L C -0.275 176.371 176.870 -0.372 0.000 1.023 52 L CA -0.146 54.547 54.840 -0.246 0.000 0.819 52 L CB 0.710 42.787 42.059 0.031 0.000 1.212 52 L HN 0.084 nan 8.230 nan 0.000 0.420 53 H N 3.193 122.310 119.070 0.078 0.000 2.824 53 H HA 0.349 4.905 4.556 0.001 0.000 0.238 53 H C 0.104 175.457 175.328 0.041 0.000 0.931 53 H CA -0.228 55.852 56.048 0.053 0.000 1.090 53 H CB 0.350 30.139 29.762 0.046 0.000 1.433 53 H HN 0.479 nan 8.280 nan 0.000 0.437 54 R N 1.314 121.911 120.500 0.160 0.000 2.725 54 R HA 0.407 4.747 4.340 0.001 0.000 0.277 54 R C -1.438 174.897 176.300 0.059 0.000 0.987 54 R CA -0.666 55.499 56.100 0.108 0.000 0.901 54 R CB 1.753 32.135 30.300 0.136 0.000 1.207 54 R HN 0.063 nan 8.270 nan 0.000 0.463 55 L N 1.827 123.084 121.223 0.056 0.000 2.439 55 L HA 0.419 4.759 4.340 0.001 0.000 0.261 55 L C 0.868 177.788 176.870 0.085 0.000 1.153 55 L CA -0.387 54.487 54.840 0.057 0.000 0.808 55 L CB 1.322 43.427 42.059 0.077 0.000 1.126 55 L HN 0.917 nan 8.230 nan 0.000 0.460 56 G N -0.094 108.732 108.800 0.044 0.000 2.425 56 G HA2 0.615 4.576 3.960 0.001 0.000 0.302 56 G HA3 0.615 4.576 3.960 0.001 0.000 0.302 56 G C -0.351 174.550 174.900 0.002 0.000 1.159 56 G CA 0.123 45.233 45.100 0.017 0.000 0.865 56 G HN 0.940 nan 8.290 nan 0.000 0.515 57 G N -0.292 108.481 108.800 -0.045 0.000 2.348 57 G HA2 0.423 4.383 3.960 0.001 0.000 0.606 57 G HA3 0.423 4.383 3.960 0.001 0.000 0.606 57 G C -1.380 173.458 174.900 -0.103 0.000 1.466 57 G CA -0.678 44.268 45.100 -0.257 0.000 0.950 57 G HN 0.779 nan 8.290 nan 0.000 0.657 58 K N -0.606 119.678 120.400 -0.193 0.000 2.444 58 K HA 0.850 5.170 4.320 0.001 0.000 0.252 58 K C -1.014 175.631 176.600 0.075 0.000 0.993 58 K CA -0.977 55.331 56.287 0.035 0.000 0.847 58 K CB 1.948 34.465 32.500 0.028 0.000 1.340 58 K HN 0.852 nan 8.250 nan 0.000 0.446 59 L N 1.706 123.048 121.223 0.199 0.000 2.307 59 L HA 0.465 4.806 4.340 0.001 0.000 0.282 59 L C -0.963 176.008 176.870 0.168 0.000 1.051 59 L CA 0.384 55.365 54.840 0.236 0.000 0.804 59 L CB 1.114 43.261 42.059 0.147 0.000 1.197 59 L HN 0.632 nan 8.230 nan 0.000 0.431 60 E N 3.664 123.986 120.200 0.203 0.000 2.199 60 E HA 0.310 4.661 4.350 0.001 0.000 0.269 60 E C -1.021 175.699 176.600 0.200 0.000 0.899 60 E CA -0.805 55.687 56.400 0.153 0.000 0.772 60 E CB 1.458 31.215 29.700 0.094 0.000 1.155 60 E HN 0.472 nan 8.360 nan 0.000 0.408 61 N N 2.936 121.712 118.700 0.127 0.000 2.422 61 N HA 0.186 4.927 4.740 0.001 0.000 0.266 61 N C -0.955 174.453 175.510 -0.171 0.000 1.007 61 N CA 0.028 53.091 53.050 0.021 0.000 0.941 61 N CB 0.869 39.403 38.487 0.079 0.000 1.115 61 N HN 0.354 nan 8.380 nan 0.000 0.492 62 K N 0.871 121.001 120.400 -0.450 0.000 2.352 62 K HA 0.551 4.871 4.320 0.001 0.000 0.240 62 K C -0.806 175.413 176.600 -0.636 0.000 1.017 62 K CA -0.709 55.206 56.287 -0.620 0.000 0.851 62 K CB 1.685 33.581 32.500 -1.006 0.000 1.261 62 K HN 0.336 nan 8.250 nan 0.000 0.451 63 T N 1.392 115.726 114.554 -0.367 0.000 2.879 63 T HA 0.182 4.532 4.350 0.001 0.000 0.290 63 T C -0.694 174.054 174.700 0.081 0.000 0.993 63 T CA -0.725 61.302 62.100 -0.122 0.000 0.975 63 T CB 1.021 69.856 68.868 -0.055 0.000 0.981 63 T HN 0.231 nan 8.240 nan 0.000 0.439 64 L N 3.805 125.155 121.223 0.212 0.000 2.449 64 L HA 0.124 4.464 4.340 0.001 0.000 0.266 64 L C 1.019 178.003 176.870 0.190 0.000 1.321 64 L CA 0.136 55.109 54.840 0.221 0.000 1.194 64 L CB -1.181 40.913 42.059 0.058 0.000 1.384 64 L HN 0.725 nan 8.230 nan 0.000 0.438 65 E N 3.268 123.554 120.200 0.144 0.000 3.601 65 E HA -0.087 4.263 4.350 0.001 0.000 0.255 65 E C 1.254 177.925 176.600 0.120 0.000 0.855 65 E CA 0.921 57.381 56.400 0.100 0.000 0.956 65 E CB -0.089 29.654 29.700 0.072 0.000 0.892 65 E HN 0.894 nan 8.360 nan 0.000 0.575 66 G N 3.089 111.891 108.800 0.004 0.000 2.157 66 G HA2 -0.268 3.693 3.960 0.001 0.000 0.239 66 G HA3 -0.268 3.693 3.960 0.001 0.000 0.239 66 G C 0.120 174.787 174.900 -0.388 0.000 0.982 66 G CA 0.296 45.300 45.100 -0.161 0.000 0.650 66 G HN 0.660 nan 8.290 nan 0.000 0.527 67 W N -1.348 119.806 121.300 -0.244 0.000 3.283 67 W HA 0.432 5.093 4.660 0.000 0.000 0.235 67 W C 1.989 178.139 176.519 -0.614 0.000 1.123 67 W CA 1.062 58.121 57.345 -0.477 0.000 1.534 67 W CB 0.288 29.418 29.460 -0.550 0.000 0.839 67 W HN 1.120 nan 8.180 nan 0.000 0.734 68 G N -0.780 107.945 108.800 -0.126 0.000 2.195 68 G HA2 -0.285 3.675 3.960 0.001 0.000 0.246 68 G HA3 -0.285 3.675 3.960 0.001 0.000 0.246 68 G C -0.138 174.810 174.900 0.080 0.000 0.984 68 G CA 0.122 45.179 45.100 -0.072 0.000 0.633 68 G HN 0.064 nan 8.290 nan 0.000 0.525 69 Y N 1.781 122.166 120.300 0.141 0.000 2.314 69 Y HA 0.574 5.125 4.550 0.000 0.000 0.334 69 Y C 0.544 176.488 175.900 0.073 0.000 1.266 69 Y CA -1.386 56.779 58.100 0.107 0.000 1.391 69 Y CB 0.534 39.047 38.460 0.088 0.000 1.306 69 Y HN 0.077 nan 8.280 nan 0.000 0.558 70 D N 0.500 121.032 120.400 0.221 0.000 2.342 70 D HA 0.395 5.035 4.640 0.001 0.000 0.243 70 D C -1.119 175.172 176.300 -0.016 0.000 1.019 70 D CA -0.338 53.639 54.000 -0.037 0.000 0.864 70 D CB 1.687 42.373 40.800 -0.189 0.000 1.315 70 D HN 0.475 nan 8.370 nan 0.000 0.468 71 Y N -1.659 118.547 120.300 -0.157 0.000 2.581 71 Y HA 0.686 5.236 4.550 0.001 0.000 0.345 71 Y C -1.452 174.295 175.900 -0.255 0.000 1.036 71 Y CA -1.352 56.680 58.100 -0.114 0.000 1.042 71 Y CB 0.942 39.570 38.460 0.280 0.000 1.289 71 Y HN 0.266 nan 8.280 nan 0.000 0.471 72 Y N 0.497 121.004 120.300 0.345 0.000 2.487 72 Y HA 0.747 5.298 4.550 0.000 0.000 0.337 72 Y C -0.760 175.378 175.900 0.397 0.000 1.076 72 Y CA -1.450 56.798 58.100 0.248 0.000 1.115 72 Y CB 2.430 40.978 38.460 0.147 0.000 1.235 72 Y HN 0.483 nan 8.280 nan 0.000 0.468 73 V N 2.972 123.171 119.914 0.476 0.000 2.524 73 V HA 0.192 4.313 4.120 0.001 0.000 0.297 73 V C -1.140 175.166 176.094 0.353 0.000 1.035 73 V CA -0.897 61.645 62.300 0.402 0.000 0.867 73 V CB 1.383 33.369 31.823 0.271 0.000 1.004 73 V HN 0.525 nan 8.190 nan 0.000 0.426 74 F N 3.805 123.856 119.950 0.169 0.000 2.420 74 F HA 0.674 5.202 4.527 0.000 0.000 0.352 74 F C 0.163 176.014 175.800 0.086 0.000 1.108 74 F CA 0.093 58.155 58.000 0.103 0.000 1.162 74 F CB 1.054 40.102 39.000 0.082 0.000 1.118 74 F HN 0.644 nan 8.300 nan 0.000 0.510 75 D N 2.318 122.452 120.400 -0.443 0.000 2.798 75 D HA 0.342 4.982 4.640 0.001 0.000 0.308 75 D C -1.247 174.792 176.300 -0.435 0.000 1.187 75 D CA -0.436 53.376 54.000 -0.313 0.000 1.033 75 D CB 1.208 41.935 40.800 -0.121 0.000 1.445 75 D HN 0.346 nan 8.370 nan 0.000 0.550 76 K N -0.043 120.216 120.400 -0.235 0.000 3.730 76 K HA -0.118 4.203 4.320 0.001 0.000 0.276 76 K C -0.838 175.619 176.600 -0.238 0.000 0.904 76 K CA 0.185 56.359 56.287 -0.188 0.000 0.741 76 K CB -1.826 30.585 32.500 -0.148 0.000 1.542 76 K HN 0.163 nan 8.250 nan 0.000 0.446 77 V N 0.649 120.439 119.914 -0.206 0.000 2.973 77 V HA 0.586 4.707 4.120 0.001 0.000 0.314 77 V C 0.574 176.626 176.094 -0.070 0.000 1.066 77 V CA -0.196 62.013 62.300 -0.153 0.000 1.021 77 V CB 1.904 33.676 31.823 -0.086 0.000 1.076 77 V HN 0.654 nan 8.190 nan 0.000 0.462 78 S N 0.409 116.087 115.700 -0.037 0.000 2.546 78 S HA 0.207 4.677 4.470 0.001 0.000 0.303 78 S C -0.541 174.038 174.600 -0.036 0.000 1.067 78 S CA -0.120 58.056 58.200 -0.039 0.000 0.944 78 S CB 0.822 63.983 63.200 -0.066 0.000 1.155 78 S HN 1.180 nan 8.310 nan 0.000 0.449 79 S N 2.219 117.910 115.700 -0.015 0.000 2.694 79 S HA 0.373 4.843 4.470 0.001 0.000 0.211 79 S C 0.414 175.023 174.600 0.014 0.000 1.328 79 S CA -0.336 57.864 58.200 0.001 0.000 1.236 79 S CB -1.066 62.154 63.200 0.033 0.000 1.121 79 S HN 0.962 nan 8.310 nan 0.000 0.517 80 N N 0.132 118.743 118.700 -0.149 0.000 2.381 80 N HA 0.031 4.772 4.740 0.001 0.000 0.257 80 N C -1.682 173.029 175.510 -1.332 0.000 1.409 80 N CA -0.436 52.402 53.050 -0.354 0.000 0.836 80 N CB 0.549 38.998 38.487 -0.063 0.000 1.384 80 N HN 0.234 nan 8.380 nan 0.000 0.490 81 D N 1.840 121.691 120.400 -0.915 0.000 2.412 81 D HA 0.299 4.940 4.640 0.001 0.000 0.224 81 D C -0.604 175.301 176.300 -0.658 0.000 1.093 81 D CA 0.086 53.623 54.000 -0.771 0.000 0.850 81 D CB 0.558 41.170 40.800 -0.314 0.000 1.046 81 D HN 0.211 nan 8.370 nan 0.000 0.507 82 F N -0.820 119.107 119.950 -0.037 0.000 2.640 82 F HA 0.473 5.000 4.527 0.001 0.000 0.324 82 F C 1.186 176.977 175.800 -0.015 0.000 1.077 82 F CA -1.156 56.802 58.000 -0.069 0.000 0.965 82 F CB 0.325 39.269 39.000 -0.094 0.000 1.351 82 F HN -0.023 nan 8.300 nan 0.000 0.487 83 T N -1.438 113.245 114.554 0.216 0.000 2.994 83 T HA 0.526 4.877 4.350 0.001 0.000 0.322 83 T C -0.027 174.756 174.700 0.139 0.000 1.199 83 T CA -0.920 61.281 62.100 0.168 0.000 0.945 83 T CB 0.487 69.478 68.868 0.205 0.000 1.754 83 T HN 0.628 nan 8.240 nan 0.000 0.571 84 R N 0.301 120.859 120.500 0.097 0.000 2.674 84 R HA 0.556 4.896 4.340 0.001 0.000 0.270 84 R C -1.321 175.008 176.300 0.048 0.000 1.492 84 R CA -0.303 55.837 56.100 0.067 0.000 1.624 84 R CB -0.092 30.242 30.300 0.056 0.000 1.307 84 R HN 0.393 nan 8.270 nan 0.000 0.683 85 V N 0.404 120.347 119.914 0.047 0.000 3.019 85 V HA 0.483 4.603 4.120 0.001 0.000 0.317 85 V C 0.361 176.466 176.094 0.019 0.000 1.094 85 V CA -1.035 61.287 62.300 0.036 0.000 1.000 85 V CB 2.727 34.580 31.823 0.051 0.000 1.060 85 V HN 0.079 nan 8.190 nan 0.000 0.443 86 V N 1.083 121.006 119.914 0.014 0.000 2.567 86 V HA 0.600 4.720 4.120 0.001 0.000 0.289 86 V C -0.062 176.035 176.094 0.004 0.000 1.049 86 V CA -0.094 62.208 62.300 0.004 0.000 0.969 86 V CB 0.963 32.788 31.823 0.003 0.000 0.995 86 V HN 1.097 nan 8.190 nan 0.000 0.471 93 E N 4.186 124.391 120.200 0.007 0.000 2.683 93 E HA 0.025 4.376 4.350 0.001 0.000 0.389 93 E C -1.366 175.250 176.600 0.026 0.000 1.040 93 E CA -0.228 56.183 56.400 0.017 0.000 0.739 93 E CB 1.054 30.766 29.700 0.020 0.000 1.597 93 E HN 0.576 nan 8.360 nan 0.000 0.381 94 K N 3.449 123.867 120.400 0.029 0.000 2.319 94 K HA -0.011 4.309 4.320 0.001 0.000 0.277 94 K C -0.319 176.317 176.600 0.060 0.000 1.111 94 K CA 0.476 56.788 56.287 0.041 0.000 1.093 94 K CB 0.311 32.834 32.500 0.038 0.000 0.910 94 K HN 0.032 nan 8.250 nan 0.000 0.452 95 K N 3.881 124.324 120.400 0.073 0.000 2.395 95 K HA 0.306 4.626 4.320 0.001 0.000 0.245 95 K C -1.654 175.038 176.600 0.155 0.000 1.017 95 K CA -0.863 55.487 56.287 0.105 0.000 0.852 95 K CB 0.785 33.335 32.500 0.084 0.000 1.311 95 K HN 0.339 nan 8.250 nan 0.000 0.452 96 F N 3.267 123.231 119.950 0.023 0.000 2.334 96 F HA 0.375 4.902 4.527 0.001 0.000 0.365 96 F C -0.948 174.873 175.800 0.035 0.000 1.124 96 F CA -0.702 57.311 58.000 0.023 0.000 1.166 96 F CB 0.323 39.329 39.000 0.010 0.000 1.355 96 F HN 0.130 nan 8.300 nan 0.000 0.532 97 V N 5.410 125.122 119.914 -0.336 0.000 2.488 97 V HA 0.300 4.420 4.120 0.001 0.000 0.277 97 V C 0.457 176.291 176.094 -0.434 0.000 1.046 97 V CA -0.164 61.984 62.300 -0.253 0.000 0.986 97 V CB 0.953 32.705 31.823 -0.118 0.000 0.989 97 V HN 0.813 nan 8.190 nan 0.000 0.475 98 T N 2.263 116.669 114.554 -0.246 0.000 2.949 98 T HA 0.841 5.191 4.350 0.001 0.000 0.287 98 T C -0.211 174.467 174.700 -0.038 0.000 1.034 98 T CA -0.596 61.382 62.100 -0.204 0.000 1.018 98 T CB 1.989 70.801 68.868 -0.093 0.000 1.135 98 T HN 0.898 nan 8.240 nan 0.000 0.532 99 A N 0.853 123.672 122.820 -0.003 0.000 2.292 99 A HA 0.536 4.856 4.320 0.001 0.000 0.319 99 A C -0.744 176.931 177.584 0.153 0.000 1.206 99 A CA -0.764 51.365 52.037 0.153 0.000 0.835 99 A CB -0.042 19.212 19.000 0.422 0.000 1.164 99 A HN 0.861 nan 8.150 nan 0.000 0.505 100 Y N 3.640 123.981 120.300 0.068 0.000 2.713 100 Y HA 0.141 4.691 4.550 0.000 0.000 0.341 100 Y C 0.778 176.713 175.900 0.059 0.000 1.167 100 Y CA 0.258 58.386 58.100 0.048 0.000 1.503 100 Y CB 0.188 38.670 38.460 0.037 0.000 1.199 100 Y HN 0.638 nan 8.280 nan 0.000 0.525 101 L N 4.726 125.838 121.223 -0.186 0.000 2.189 101 L HA 0.286 4.627 4.340 0.001 0.000 0.199 101 L C 1.592 178.345 176.870 -0.194 0.000 1.074 101 L CA 0.630 55.403 54.840 -0.110 0.000 0.783 101 L CB -0.793 41.180 42.059 -0.143 0.000 0.955 101 L HN 0.923 nan 8.230 nan 0.000 0.460 102 G N 0.177 108.689 108.800 -0.481 0.000 2.464 102 G HA2 -0.238 3.722 3.960 0.001 0.000 0.216 102 G HA3 -0.238 3.722 3.960 0.001 0.000 0.216 102 G C -0.119 174.642 174.900 -0.232 0.000 1.186 102 G CA 0.049 44.928 45.100 -0.368 0.000 1.010 102 G HN 0.116 nan 8.290 nan 0.000 0.585 103 D N 0.951 121.278 120.400 -0.121 0.000 2.269 103 D HA 0.119 4.760 4.640 0.001 0.000 0.208 103 D C 2.629 178.864 176.300 -0.108 0.000 0.963 103 D CA 1.528 55.462 54.000 -0.111 0.000 0.864 103 D CB -0.345 40.419 40.800 -0.060 0.000 0.936 103 D HN 0.743 nan 8.370 nan 0.000 0.505 104 A N 0.909 123.674 122.820 -0.092 0.000 2.067 104 A HA 0.016 4.336 4.320 0.001 0.000 0.219 104 A C 2.309 179.801 177.584 -0.154 0.000 1.158 104 A CA 1.548 53.536 52.037 -0.083 0.000 0.661 104 A CB -0.706 18.266 19.000 -0.047 0.000 0.801 104 A HN 0.283 nan 8.150 nan 0.000 0.452 105 G N -1.590 107.099 108.800 -0.186 0.000 2.534 105 G HA2 0.103 4.064 3.960 0.001 0.000 0.217 105 G HA3 0.103 4.064 3.960 0.001 0.000 0.217 105 G C 0.662 175.446 174.900 -0.194 0.000 1.128 105 G CA 0.200 45.172 45.100 -0.214 0.000 0.784 105 G HN 0.327 nan 8.290 nan 0.000 0.542 106 M N 1.201 120.688 119.600 -0.188 0.000 2.108 106 M HA 0.471 4.952 4.480 0.001 0.000 0.354 106 M C -0.673 175.567 176.300 -0.100 0.000 1.229 106 M CA -0.252 54.939 55.300 -0.181 0.000 1.081 106 M CB 0.944 33.397 32.600 -0.245 0.000 1.606 106 M HN -0.101 nan 8.290 nan 0.000 0.467 107 L N 2.256 123.446 121.223 -0.055 0.000 2.354 107 L HA 0.622 4.962 4.340 0.001 0.000 0.269 107 L C 0.372 177.262 176.870 0.033 0.000 1.005 107 L CA -1.099 53.744 54.840 0.005 0.000 0.819 107 L CB 2.068 44.146 42.059 0.031 0.000 1.311 107 L HN 0.647 nan 8.230 nan 0.000 0.423 108 R N 0.743 121.274 120.500 0.052 0.000 2.679 108 R HA -0.003 4.337 4.340 0.001 0.000 0.268 108 R C -1.078 175.287 176.300 0.107 0.000 1.044 108 R CA -0.135 56.014 56.100 0.082 0.000 1.105 108 R CB 0.381 30.725 30.300 0.072 0.000 0.989 108 R HN 0.548 nan 8.270 nan 0.000 0.447 109 Y N 4.510 124.830 120.300 0.033 0.000 2.600 109 Y HA 0.150 4.700 4.550 0.000 0.000 0.351 109 Y C -0.814 175.102 175.900 0.026 0.000 1.042 109 Y CA -0.359 57.762 58.100 0.035 0.000 1.333 109 Y CB 0.108 38.597 38.460 0.049 0.000 1.172 109 Y HN 0.566 nan 8.280 nan 0.000 0.517 110 N N 2.643 121.332 118.700 -0.018 0.000 2.626 110 N HA 0.081 4.821 4.740 0.001 0.000 0.249 110 N C 0.337 175.798 175.510 -0.081 0.000 1.021 110 N CA 0.076 53.140 53.050 0.024 0.000 0.886 110 N CB 0.978 39.475 38.487 0.018 0.000 1.149 110 N HN 0.538 nan 8.380 nan 0.000 0.517 111 S N 2.598 118.297 115.700 -0.001 0.000 2.507 111 S HA -0.052 4.419 4.470 0.001 0.000 0.235 111 S C 1.366 175.946 174.600 -0.034 0.000 0.988 111 S CA 0.627 58.801 58.200 -0.043 0.000 0.944 111 S CB -0.064 63.199 63.200 0.104 0.000 0.762 111 S HN 0.515 nan 8.310 nan 0.000 0.526 112 K N 0.326 120.720 120.400 -0.010 0.000 2.147 112 K HA 0.142 4.463 4.320 0.001 0.000 0.205 112 K C 0.178 176.738 176.600 -0.066 0.000 1.049 112 K CA 0.742 57.020 56.287 -0.016 0.000 0.936 112 K CB -0.195 32.313 32.500 0.013 0.000 0.722 112 K HN 0.402 nan 8.250 nan 0.000 0.446 113 L N 1.385 122.550 121.223 -0.097 0.000 2.381 113 L HA 0.363 4.703 4.340 0.001 0.000 0.268 113 L C -2.332 174.442 176.870 -0.161 0.000 0.997 113 L CA -2.500 52.246 54.840 -0.157 0.000 0.818 113 L CB 1.998 43.938 42.059 -0.198 0.000 1.310 113 L HN -0.075 nan 8.230 nan 0.000 0.416 114 P HA 0.205 nan 4.420 nan 0.000 0.274 114 P C -0.901 176.275 177.300 -0.205 0.000 1.246 114 P CA -0.181 62.791 63.100 -0.214 0.000 0.795 114 P CB 1.303 32.850 31.700 -0.255 0.000 1.006 115 I N 0.905 121.346 120.570 -0.214 0.000 2.355 115 I HA 0.212 4.382 4.170 0.001 0.000 0.288 115 I C -0.184 175.837 176.117 -0.160 0.000 0.999 115 I CA -0.922 60.298 61.300 -0.133 0.000 1.163 115 I CB 1.671 39.599 38.000 -0.120 0.000 1.316 115 I HN -0.016 nan 8.210 nan 0.000 0.454 116 V N 7.589 127.422 119.914 -0.136 0.000 2.398 116 V HA 0.471 4.591 4.120 0.001 0.000 0.286 116 V C -0.141 175.958 176.094 0.008 0.000 1.026 116 V CA -0.605 61.570 62.300 -0.208 0.000 0.868 116 V CB 1.962 33.541 31.823 -0.407 0.000 0.982 116 V HN 0.382 nan 8.190 nan 0.000 0.443 117 V N 5.211 125.079 119.914 -0.077 0.000 2.577 117 V HA 0.463 4.583 4.120 0.001 0.000 0.303 117 V C -1.284 174.779 176.094 -0.051 0.000 1.042 117 V CA -0.849 61.517 62.300 0.109 0.000 0.872 117 V CB 1.832 33.734 31.823 0.133 0.000 0.998 117 V HN 0.729 nan 8.190 nan 0.000 0.423 118 Y N 2.844 123.250 120.300 0.176 0.000 2.326 118 Y HA 0.672 5.222 4.550 0.000 0.000 0.337 118 Y C 0.855 176.858 175.900 0.173 0.000 1.023 118 Y CA -0.441 57.742 58.100 0.137 0.000 1.143 118 Y CB 1.900 40.437 38.460 0.128 0.000 1.183 118 Y HN 0.781 nan 8.280 nan 0.000 0.485 119 T N 0.812 115.519 114.554 0.255 0.000 2.865 119 T HA 0.606 4.956 4.350 0.001 0.000 0.294 119 T C -3.127 171.690 174.700 0.195 0.000 1.119 119 T CA -3.020 59.236 62.100 0.260 0.000 1.007 119 T CB 2.143 71.141 68.868 0.218 0.000 1.225 119 T HN 0.088 nan 8.240 nan 0.000 0.515 120 P HA 0.206 nan 4.420 nan 0.000 0.269 120 P C 0.512 177.877 177.300 0.108 0.000 1.209 120 P CA -0.210 62.967 63.100 0.128 0.000 0.776 120 P CB 0.391 32.162 31.700 0.119 0.000 0.876 121 D N 1.763 122.213 120.400 0.083 0.000 2.172 121 D HA -0.189 4.451 4.640 0.001 0.000 0.196 121 D C 0.985 177.325 176.300 0.067 0.000 0.999 121 D CA 1.485 55.525 54.000 0.067 0.000 0.856 121 D CB -0.441 40.390 40.800 0.053 0.000 0.934 121 D HN 0.527 nan 8.370 nan 0.000 0.453 122 N N 0.621 119.364 118.700 0.071 0.000 2.362 122 N HA -0.012 4.728 4.740 0.001 0.000 0.204 122 N C -0.361 175.200 175.510 0.085 0.000 1.166 122 N CA -0.013 53.079 53.050 0.070 0.000 0.831 122 N CB 0.408 38.931 38.487 0.061 0.000 1.008 122 N HN -0.040 nan 8.380 nan 0.000 0.472 123 V N 0.959 120.933 119.914 0.099 0.000 2.495 123 V HA 0.257 4.377 4.120 0.001 0.000 0.298 123 V C -0.578 175.579 176.094 0.105 0.000 1.031 123 V CA -0.875 61.491 62.300 0.110 0.000 0.871 123 V CB 1.938 33.854 31.823 0.155 0.000 0.988 123 V HN 0.122 nan 8.190 nan 0.000 0.432 124 D N 2.767 123.251 120.400 0.141 0.000 2.332 124 D HA 0.596 5.237 4.640 0.001 0.000 0.252 124 D C -0.770 175.612 176.300 0.137 0.000 1.050 124 D CA -0.238 53.857 54.000 0.159 0.000 0.970 124 D CB 2.556 43.508 40.800 0.254 0.000 1.141 124 D HN 0.239 nan 8.370 nan 0.000 0.485 125 V N 1.561 121.531 119.914 0.094 0.000 2.447 125 V HA 0.255 4.375 4.120 0.001 0.000 0.292 125 V C -0.040 176.112 176.094 0.098 0.000 1.021 125 V CA -0.679 61.657 62.300 0.060 0.000 0.850 125 V CB 1.536 33.361 31.823 0.004 0.000 1.005 125 V HN 0.339 nan 8.190 nan 0.000 0.426 126 K N 3.852 124.325 120.400 0.122 0.000 2.280 126 K HA 0.867 5.188 4.320 0.001 0.000 0.234 126 K C -1.348 175.381 176.600 0.216 0.000 1.028 126 K CA -0.857 55.489 56.287 0.098 0.000 0.882 126 K CB 2.544 34.990 32.500 -0.091 0.000 1.194 126 K HN 0.664 nan 8.250 nan 0.000 0.458 127 Y N -1.911 118.377 120.300 -0.021 0.000 2.689 127 Y HA 0.587 5.138 4.550 0.001 0.000 0.333 127 Y C -1.394 174.524 175.900 0.031 0.000 1.208 127 Y CA -1.364 56.743 58.100 0.011 0.000 1.055 127 Y CB 1.347 39.805 38.460 -0.002 0.000 1.304 127 Y HN 0.553 nan 8.280 nan 0.000 0.455 128 R N 1.540 122.146 120.500 0.175 0.000 2.698 128 R HA 0.783 5.123 4.340 0.001 0.000 0.275 128 R C -2.233 174.234 176.300 0.279 0.000 1.001 128 R CA -0.856 55.295 56.100 0.085 0.000 0.896 128 R CB 2.515 32.846 30.300 0.052 0.000 1.218 128 R HN 0.743 nan 8.270 nan 0.000 0.462 129 V N 3.314 123.336 119.914 0.181 0.000 2.509 129 V HA 0.406 4.527 4.120 0.001 0.000 0.284 129 V C -0.874 175.345 176.094 0.208 0.000 1.047 129 V CA -0.250 62.221 62.300 0.285 0.000 0.952 129 V CB 1.139 33.103 31.823 0.234 0.000 0.988 129 V HN 0.644 nan 8.190 nan 0.000 0.469 130 W N 3.630 124.979 121.300 0.082 0.000 2.632 130 W HA 0.662 5.323 4.660 0.001 0.000 0.328 130 W C -0.006 176.524 176.519 0.020 0.000 1.044 130 W CA -0.696 56.673 57.345 0.041 0.000 1.225 130 W CB 1.479 30.962 29.460 0.039 0.000 1.396 130 W HN 0.370 nan 8.180 nan 0.000 0.499 131 K N 2.030 122.548 120.400 0.198 0.000 2.259 131 K HA 0.827 5.147 4.320 0.001 0.000 0.252 131 K C -0.525 176.141 176.600 0.109 0.000 0.936 131 K CA -0.694 55.654 56.287 0.101 0.000 0.810 131 K CB 1.449 33.963 32.500 0.023 0.000 1.143 131 K HN 0.525 nan 8.250 nan 0.000 0.427 132 A N 3.494 126.359 122.820 0.076 0.000 2.331 132 A HA 0.265 4.585 4.320 0.001 0.000 0.283 132 A C -0.620 176.988 177.584 0.040 0.000 1.142 132 A CA -0.432 51.644 52.037 0.066 0.000 0.812 132 A CB 0.295 19.324 19.000 0.048 0.000 1.074 132 A HN 0.855 nan 8.150 nan 0.000 0.497 133 E N 1.279 121.503 120.200 0.041 0.000 2.318 133 E HA 0.163 4.513 4.350 0.001 0.000 0.265 133 E C 0.269 176.880 176.600 0.019 0.000 1.069 133 E CA -0.424 55.990 56.400 0.024 0.000 0.893 133 E CB 0.976 30.691 29.700 0.025 0.000 1.076 133 E HN 0.781 nan 8.360 nan 0.000 0.414 134 E N 1.338 121.545 120.200 0.012 0.000 1.997 134 E HA -0.178 4.172 4.350 0.001 0.000 0.201 134 E C 0.381 176.987 176.600 0.011 0.000 1.011 134 E CA 0.819 57.224 56.400 0.009 0.000 0.847 134 E CB -0.152 29.551 29.700 0.005 0.000 0.787 134 E HN 0.168 nan 8.360 nan 0.000 0.472 135 K N 1.309 121.716 120.400 0.010 0.000 2.572 135 K HA -0.144 4.176 4.320 0.001 0.000 0.273 135 K C -0.843 175.765 176.600 0.013 0.000 0.990 135 K CA 0.916 57.209 56.287 0.011 0.000 1.097 135 K CB -0.021 32.486 32.500 0.011 0.000 0.819 135 K HN 0.165 nan 8.250 nan 0.000 0.482 136 I N 4.620 125.197 120.570 0.011 0.000 2.583 136 I HA 0.124 4.294 4.170 0.001 0.000 0.276 136 I C -0.739 175.384 176.117 0.011 0.000 1.089 136 I CA -0.891 60.417 61.300 0.012 0.000 1.103 136 I CB 1.390 39.397 38.000 0.011 0.000 1.209 136 I HN 0.706 nan 8.210 nan 0.000 0.484 137 D N 4.629 125.036 120.400 0.012 0.000 2.411 137 D HA 0.308 4.948 4.640 0.001 0.000 0.251 137 D C -0.187 176.119 176.300 0.010 0.000 1.201 137 D CA -0.371 53.635 54.000 0.010 0.000 0.996 137 D CB 0.733 41.539 40.800 0.011 0.000 1.101 137 D HN 0.304 nan 8.370 nan 0.000 0.504 138 N N -0.349 118.356 118.700 0.009 0.000 2.370 138 N HA 0.500 5.240 4.740 0.001 0.000 0.303 138 N C -0.996 174.518 175.510 0.008 0.000 1.103 138 N CA -0.685 52.370 53.050 0.008 0.000 0.848 138 N CB 1.884 40.375 38.487 0.007 0.000 1.235 138 N HN 0.455 nan 8.380 nan 0.000 0.496 139 A N 1.297 124.122 122.820 0.008 0.000 2.401 139 A HA 0.359 4.679 4.320 0.001 0.000 0.259 139 A C 0.384 177.972 177.584 0.007 0.000 1.103 139 A CA -0.360 51.682 52.037 0.008 0.000 0.789 139 A CB 0.356 19.361 19.000 0.008 0.000 1.035 139 A HN 0.426 nan 8.150 nan 0.000 0.491 140 V N 2.424 122.342 119.914 0.007 0.000 2.904 140 V HA 0.235 4.355 4.120 0.001 0.000 0.305 140 V C 0.211 176.308 176.094 0.005 0.000 1.067 140 V CA -0.353 61.951 62.300 0.006 0.000 1.044 140 V CB 1.754 33.580 31.823 0.006 0.000 1.050 140 V HN 0.603 nan 8.190 nan 0.000 0.475 141 V N 6.185 126.101 119.914 0.005 0.000 2.348 141 V HA 0.593 4.713 4.120 0.001 0.000 0.270 141 V C 0.256 176.353 176.094 0.004 0.000 1.037 141 V CA -0.167 62.136 62.300 0.004 0.000 0.872 141 V CB 0.538 32.363 31.823 0.004 0.000 1.002 141 V HN 1.035 nan 8.190 nan 0.000 0.464 142 R N 0.000 120.503 120.500 0.004 0.000 2.786 142 R HA 0.000 4.340 4.340 0.001 0.000 0.208 142 R CA 0.000 56.102 56.100 0.004 0.000 0.921 142 R CB 0.000 30.302 30.300 0.004 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535