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 4pro_1_C DATA FIRST_RESID 6 DATA SEQUENCE PQLKFAMQRD LGIFPTQLPQ YLQTEKLART QAAAIEREFG AQFAGSWIER DATA SEQUENCE NEDGSFKLVA ATSGARKSST LGGVEVRNVR YSLKQLQSAM EQLDAGANAX DATA SEQUENCE XXXXXXPLDG VQSWYVDPRS NAVVVKVDDG ATDAGVDFVA LSGADSAQVR DATA SEQUENCE IESSPGKLQT T 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.326 177.300 0.043 0.000 1.155 6 P CA 0.000 63.118 63.100 0.030 0.000 0.800 6 P CB 0.000 31.712 31.700 0.021 0.000 0.726 7 Q N 0.278 120.102 119.800 0.039 0.000 2.435 7 Q HA 0.233 4.556 4.340 -0.029 0.000 0.207 7 Q C 1.925 177.976 176.000 0.084 0.000 0.956 7 Q CA 1.553 57.390 55.803 0.057 0.000 0.917 7 Q CB -0.653 28.106 28.738 0.035 0.000 0.997 7 Q HN 0.441 nan 8.270 nan 0.000 0.497 8 L N -0.714 120.540 121.223 0.051 0.000 2.240 8 L HA -0.045 4.278 4.340 -0.029 0.000 0.211 8 L C 2.479 179.362 176.870 0.021 0.000 1.106 8 L CA 0.832 55.691 54.840 0.030 0.000 0.793 8 L CB 0.050 42.115 42.059 0.010 0.000 0.927 8 L HN 0.350 nan 8.230 nan 0.000 0.446 9 K N -0.693 119.732 120.400 0.041 0.000 2.103 9 K HA -0.248 4.054 4.320 -0.029 0.000 0.207 9 K C 1.972 178.592 176.600 0.035 0.000 1.048 9 K CA 1.661 57.965 56.287 0.030 0.000 0.930 9 K CB -0.191 32.342 32.500 0.054 0.000 0.716 9 K HN 0.184 nan 8.250 nan 0.000 0.444 10 F N 1.354 121.274 119.950 -0.051 0.000 2.146 10 F HA -0.116 4.394 4.527 -0.028 0.000 0.298 10 F C 2.091 177.842 175.800 -0.081 0.000 1.096 10 F CA 1.161 59.124 58.000 -0.062 0.000 1.275 10 F CB -0.398 38.577 39.000 -0.040 0.000 1.008 10 F HN -0.051 nan 8.300 nan 0.000 0.480 11 A N 0.603 123.307 122.820 -0.194 0.000 1.933 11 A HA -0.174 4.129 4.320 -0.029 0.000 0.218 11 A C 2.244 179.651 177.584 -0.296 0.000 1.175 11 A CA 1.768 53.639 52.037 -0.277 0.000 0.628 11 A CB -0.675 18.263 19.000 -0.103 0.000 0.814 11 A HN 0.407 nan 8.150 nan 0.000 0.444 12 M N -0.826 118.637 119.600 -0.229 0.000 2.117 12 M HA -0.195 4.267 4.480 -0.029 0.000 0.262 12 M C 2.393 178.508 176.300 -0.308 0.000 1.065 12 M CA 2.026 57.186 55.300 -0.234 0.000 1.114 12 M CB -1.082 31.403 32.600 -0.190 0.000 1.361 12 M HN 0.734 nan 8.290 nan 0.000 0.408 13 Q N 0.029 119.598 119.800 -0.384 0.000 2.172 13 Q HA -0.129 4.193 4.340 -0.029 0.000 0.200 13 Q C 2.271 177.945 176.000 -0.544 0.000 0.964 13 Q CA 1.022 56.497 55.803 -0.547 0.000 0.855 13 Q CB 0.101 28.526 28.738 -0.522 0.000 0.918 13 Q HN 0.347 nan 8.270 nan 0.000 0.444 14 R N 0.120 120.263 120.500 -0.595 0.000 2.062 14 R HA -0.113 4.210 4.340 -0.029 0.000 0.231 14 R C 0.841 176.954 176.300 -0.312 0.000 1.136 14 R CA 1.853 57.634 56.100 -0.532 0.000 0.948 14 R CB 0.098 29.940 30.300 -0.763 0.000 0.845 14 R HN 0.399 nan 8.270 nan 0.000 0.430 15 D N -0.595 119.644 120.400 -0.268 0.000 2.367 15 D HA 0.031 4.653 4.640 -0.029 0.000 0.207 15 D C 1.369 177.585 176.300 -0.139 0.000 1.034 15 D CA 0.382 54.280 54.000 -0.170 0.000 0.861 15 D CB 0.540 41.258 40.800 -0.138 0.000 0.943 15 D HN 0.258 nan 8.370 nan 0.000 0.515 16 L N -0.530 120.592 121.223 -0.169 0.000 2.966 16 L HA 0.268 4.591 4.340 -0.029 0.000 0.262 16 L C 1.116 177.924 176.870 -0.103 0.000 1.165 16 L CA 0.035 54.807 54.840 -0.114 0.000 0.978 16 L CB 0.776 42.760 42.059 -0.126 0.000 1.337 16 L HN 0.017 nan 8.230 nan 0.000 0.563 17 G N 1.693 110.374 108.800 -0.198 0.000 2.258 17 G HA2 -0.298 3.645 3.960 -0.029 0.000 0.274 17 G HA3 -0.298 3.645 3.960 -0.029 0.000 0.274 17 G C 0.259 175.057 174.900 -0.171 0.000 1.021 17 G CA 0.149 45.121 45.100 -0.214 0.000 0.798 17 G HN 0.334 nan 8.290 nan 0.000 0.507 18 I N 0.523 120.967 120.570 -0.210 0.000 2.301 18 I HA 0.390 4.543 4.170 -0.029 0.000 0.292 18 I C 0.419 176.431 176.117 -0.175 0.000 1.046 18 I CA -0.564 60.712 61.300 -0.041 0.000 1.282 18 I CB 0.299 38.257 38.000 -0.071 0.000 1.409 18 I HN -0.055 nan 8.210 nan 0.000 0.484 19 F N 7.782 127.761 119.950 0.048 0.000 2.378 19 F HA 0.310 4.820 4.527 -0.029 0.000 0.325 19 F C -1.193 174.640 175.800 0.054 0.000 1.097 19 F CA -1.672 56.353 58.000 0.042 0.000 1.079 19 F CB 0.066 39.091 39.000 0.040 0.000 1.240 19 F HN 0.320 nan 8.300 nan 0.000 0.519 20 P HA -0.201 nan 4.420 nan 0.000 0.216 20 P C 1.335 178.721 177.300 0.144 0.000 1.157 20 P CA 2.516 65.707 63.100 0.151 0.000 0.880 20 P CB -0.320 31.464 31.700 0.139 0.000 0.791 21 T N -3.563 111.084 114.554 0.156 0.000 3.051 21 T HA -0.098 4.235 4.350 -0.029 0.000 0.269 21 T C 1.564 176.347 174.700 0.138 0.000 1.127 21 T CA 0.884 63.056 62.100 0.119 0.000 1.107 21 T CB -0.683 68.238 68.868 0.088 0.000 0.898 21 T HN 0.297 nan 8.240 nan 0.000 0.517 22 Q N -0.231 119.682 119.800 0.188 0.000 2.384 22 Q HA 0.383 4.706 4.340 -0.029 0.000 0.207 22 Q C 2.037 178.179 176.000 0.237 0.000 0.904 22 Q CA -0.157 55.784 55.803 0.229 0.000 0.933 22 Q CB -0.062 28.855 28.738 0.297 0.000 1.077 22 Q HN 0.418 nan 8.270 nan 0.000 0.522 23 L N 1.286 122.616 121.223 0.179 0.000 1.989 23 L HA -0.180 4.142 4.340 -0.029 0.000 0.211 23 L C -0.724 176.237 176.870 0.152 0.000 1.071 23 L CA 1.697 56.634 54.840 0.161 0.000 0.749 23 L CB -0.975 41.148 42.059 0.107 0.000 0.890 23 L HN 0.165 nan 8.230 nan 0.000 0.431 24 P HA -0.220 nan 4.420 nan 0.000 0.215 24 P C 1.407 178.736 177.300 0.047 0.000 1.157 24 P CA 1.222 64.360 63.100 0.063 0.000 0.868 24 P CB -0.103 31.630 31.700 0.054 0.000 0.788 25 Q N -1.127 118.727 119.800 0.091 0.000 2.050 25 Q HA -0.221 4.102 4.340 -0.029 0.000 0.202 25 Q C 2.194 178.225 176.000 0.051 0.000 0.980 25 Q CA 1.739 57.596 55.803 0.091 0.000 0.840 25 Q CB -1.035 27.797 28.738 0.156 0.000 0.898 25 Q HN 0.231 nan 8.270 nan 0.000 0.424 26 Y N 0.865 121.173 120.300 0.015 0.000 2.081 26 Y HA -0.289 4.243 4.550 -0.029 0.000 0.280 26 Y C 2.007 177.780 175.900 -0.212 0.000 1.163 26 Y CA 1.529 59.477 58.100 -0.253 0.000 1.135 26 Y CB -0.609 37.570 38.460 -0.468 0.000 0.970 26 Y HN 0.109 nan 8.280 nan 0.000 0.498 27 L N 1.013 121.983 121.223 -0.421 0.000 2.043 27 L HA -0.277 4.045 4.340 -0.029 0.000 0.212 27 L C 2.637 179.314 176.870 -0.322 0.000 1.075 27 L CA 1.951 56.564 54.840 -0.379 0.000 0.752 27 L CB -1.634 40.372 42.059 -0.088 0.000 0.891 27 L HN 0.442 nan 8.230 nan 0.000 0.432 28 Q N -1.138 118.542 119.800 -0.201 0.000 2.096 28 Q HA -0.199 4.123 4.340 -0.029 0.000 0.204 28 Q C 1.954 177.851 176.000 -0.172 0.000 0.982 28 Q CA 2.261 57.981 55.803 -0.137 0.000 0.850 28 Q CB 0.047 28.743 28.738 -0.070 0.000 0.901 28 Q HN 0.520 nan 8.270 nan 0.000 0.422 29 T N 0.537 114.958 114.554 -0.222 0.000 2.788 29 T HA -0.160 4.173 4.350 -0.029 0.000 0.268 29 T C 1.534 176.079 174.700 -0.258 0.000 1.044 29 T CA 1.283 63.269 62.100 -0.191 0.000 1.139 29 T CB -0.126 68.665 68.868 -0.128 0.000 0.867 29 T HN 0.377 nan 8.240 nan 0.000 0.454 30 E N 0.932 120.859 120.200 -0.456 0.000 2.106 30 E HA -0.138 4.194 4.350 -0.029 0.000 0.192 30 E C 2.251 178.734 176.600 -0.195 0.000 0.984 30 E CA 0.866 57.047 56.400 -0.365 0.000 0.806 30 E CB -0.004 29.387 29.700 -0.516 0.000 0.750 30 E HN 0.413 nan 8.360 nan 0.000 0.458 31 K N 0.364 120.656 120.400 -0.180 0.000 2.057 31 K HA -0.155 4.148 4.320 -0.029 0.000 0.206 31 K C 2.273 178.821 176.600 -0.088 0.000 1.050 31 K CA 0.804 57.024 56.287 -0.111 0.000 0.935 31 K CB -0.105 32.338 32.500 -0.095 0.000 0.715 31 K HN 0.086 nan 8.250 nan 0.000 0.439 32 L N 1.066 122.233 121.223 -0.093 0.000 2.042 32 L HA -0.146 4.177 4.340 -0.029 0.000 0.210 32 L C 2.279 179.110 176.870 -0.066 0.000 1.076 32 L CA 1.965 56.761 54.840 -0.074 0.000 0.749 32 L CB -0.524 41.493 42.059 -0.070 0.000 0.893 32 L HN 0.286 nan 8.230 nan 0.000 0.432 33 A N -0.478 122.303 122.820 -0.066 0.000 1.933 33 A HA -0.243 4.060 4.320 -0.029 0.000 0.218 33 A C 2.459 180.025 177.584 -0.030 0.000 1.175 33 A CA 1.807 53.820 52.037 -0.040 0.000 0.628 33 A CB -0.599 18.388 19.000 -0.021 0.000 0.814 33 A HN 0.551 nan 8.150 nan 0.000 0.444 34 R N -0.155 120.322 120.500 -0.039 0.000 2.062 34 R HA -0.095 4.227 4.340 -0.029 0.000 0.226 34 R C 2.168 178.446 176.300 -0.037 0.000 1.125 34 R CA 2.147 58.229 56.100 -0.030 0.000 0.966 34 R CB -0.851 29.429 30.300 -0.032 0.000 0.861 34 R HN 0.496 nan 8.270 nan 0.000 0.433 35 T N -1.657 112.869 114.554 -0.046 0.000 2.995 35 T HA 0.014 4.347 4.350 -0.029 0.000 0.269 35 T C 1.625 176.290 174.700 -0.059 0.000 1.091 35 T CA 0.502 62.573 62.100 -0.049 0.000 1.128 35 T CB 0.180 69.019 68.868 -0.048 0.000 0.891 35 T HN 0.200 nan 8.240 nan 0.000 0.492 36 Q N 0.331 120.090 119.800 -0.067 0.000 2.391 36 Q HA 0.456 4.779 4.340 -0.029 0.000 0.211 36 Q C 2.690 178.622 176.000 -0.112 0.000 0.908 36 Q CA 0.862 56.611 55.803 -0.089 0.000 0.920 36 Q CB -0.511 28.172 28.738 -0.092 0.000 1.056 36 Q HN 0.632 nan 8.270 nan 0.000 0.523 37 A N 1.874 124.643 122.820 -0.085 0.000 1.909 37 A HA -0.307 3.995 4.320 -0.029 0.000 0.221 37 A C 2.289 179.781 177.584 -0.154 0.000 1.223 37 A CA 2.753 54.740 52.037 -0.085 0.000 0.658 37 A CB -0.923 18.064 19.000 -0.022 0.000 0.831 37 A HN 0.385 nan 8.150 nan 0.000 0.462 38 A N -0.849 121.895 122.820 -0.127 0.000 1.898 38 A HA 0.203 4.505 4.320 -0.029 0.000 0.216 38 A C 2.547 180.009 177.584 -0.203 0.000 1.181 38 A CA 2.223 54.170 52.037 -0.150 0.000 0.620 38 A CB -1.080 17.862 19.000 -0.096 0.000 0.819 38 A HN 1.286 nan 8.150 nan 0.000 0.442 39 A N 0.030 122.743 122.820 -0.179 0.000 1.908 39 A HA -0.115 4.188 4.320 -0.029 0.000 0.218 39 A C 2.103 179.509 177.584 -0.297 0.000 1.181 39 A CA 1.613 53.536 52.037 -0.191 0.000 0.627 39 A CB -0.629 18.283 19.000 -0.146 0.000 0.818 39 A HN 0.502 nan 8.150 nan 0.000 0.445 40 I N -0.880 119.471 120.570 -0.366 0.000 2.394 40 I HA -0.218 3.935 4.170 -0.029 0.000 0.251 40 I C 2.551 178.162 176.117 -0.844 0.000 1.136 40 I CA 1.483 62.435 61.300 -0.579 0.000 1.425 40 I CB -0.270 37.463 38.000 -0.445 0.000 1.079 40 I HN 0.478 nan 8.210 nan 0.000 0.425 41 E N 0.911 120.607 120.200 -0.839 0.000 2.072 41 E HA -0.215 4.118 4.350 -0.029 0.000 0.191 41 E C 2.364 178.640 176.600 -0.541 0.000 0.985 41 E CA 0.985 56.714 56.400 -1.118 0.000 0.801 41 E CB 0.131 29.375 29.700 -0.759 0.000 0.750 41 E HN 0.333 nan 8.360 nan 0.000 0.452 42 R N 0.479 120.778 120.500 -0.336 0.000 2.066 42 R HA -0.107 4.216 4.340 -0.029 0.000 0.232 42 R C 2.373 178.605 176.300 -0.114 0.000 1.131 42 R CA 1.326 57.324 56.100 -0.171 0.000 0.955 42 R CB -0.086 30.137 30.300 -0.128 0.000 0.851 42 R HN 0.170 nan 8.270 nan 0.000 0.432 43 E N -0.510 119.585 120.200 -0.174 0.000 2.130 43 E HA -0.198 4.135 4.350 -0.029 0.000 0.196 43 E C 0.906 177.647 176.600 0.235 0.000 0.998 43 E CA 1.081 57.450 56.400 -0.052 0.000 0.806 43 E CB 0.093 29.680 29.700 -0.190 0.000 0.738 43 E HN 0.233 nan 8.360 nan 0.000 0.459 44 F N -0.131 119.798 119.950 -0.035 0.000 2.765 44 F HA 0.248 4.758 4.527 -0.029 0.000 0.302 44 F C 1.631 177.477 175.800 0.077 0.000 1.111 44 F CA 0.496 58.531 58.000 0.060 0.000 1.359 44 F CB -0.572 38.544 39.000 0.192 0.000 1.097 44 F HN 0.025 nan 8.300 nan 0.000 0.577 45 G N 1.389 110.308 108.800 0.198 0.000 2.582 45 G HA2 -0.312 3.630 3.960 -0.029 0.000 0.300 45 G HA3 -0.312 3.630 3.960 -0.029 0.000 0.300 45 G C 1.434 176.451 174.900 0.195 0.000 1.300 45 G CA 0.722 45.905 45.100 0.139 0.000 0.959 45 G HN 0.523 nan 8.290 nan 0.000 0.548 46 A N -1.610 121.298 122.820 0.146 0.000 2.186 46 A HA 0.263 4.566 4.320 -0.029 0.000 0.219 46 A C 2.677 180.360 177.584 0.166 0.000 1.159 46 A CA 3.148 55.272 52.037 0.146 0.000 0.680 46 A CB -0.828 18.230 19.000 0.097 0.000 0.787 46 A HN 2.096 nan 8.150 nan 0.000 0.467 47 Q N -1.467 118.440 119.800 0.179 0.000 2.403 47 Q HA 0.323 4.645 4.340 -0.029 0.000 0.203 47 Q C 0.673 176.810 176.000 0.228 0.000 0.932 47 Q CA 0.039 55.929 55.803 0.145 0.000 0.945 47 Q CB -0.739 28.040 28.738 0.069 0.000 1.045 47 Q HN 0.667 nan 8.270 nan 0.000 0.511 48 F N 1.316 121.371 119.950 0.175 0.000 2.623 48 F HA 0.341 4.852 4.527 -0.027 0.000 0.383 48 F C 1.040 176.955 175.800 0.192 0.000 1.077 48 F CA -0.134 58.012 58.000 0.244 0.000 1.268 48 F CB 0.840 39.965 39.000 0.209 0.000 1.053 48 F HN 0.092 nan 8.300 nan 0.000 0.571 49 A N 4.759 127.335 122.820 -0.407 0.000 2.606 49 A HA 0.603 4.906 4.320 -0.029 0.000 0.290 49 A C 0.648 177.943 177.584 -0.483 0.000 1.174 49 A CA 0.231 52.078 52.037 -0.318 0.000 0.958 49 A CB -0.932 18.041 19.000 -0.044 0.000 1.194 49 A HN 1.854 nan 8.150 nan 0.000 0.526 50 G N -0.416 107.522 108.800 -1.437 0.000 2.707 50 G HA2 0.306 4.248 3.960 -0.029 0.000 0.686 50 G HA3 0.306 4.248 3.960 -0.029 0.000 0.686 50 G C -0.267 174.595 174.900 -0.064 0.000 1.315 50 G CA -0.208 44.475 45.100 -0.694 0.000 0.832 50 G HN 1.817 nan 8.290 nan 0.000 0.573 51 S N -0.860 115.032 115.700 0.319 0.000 2.627 51 S HA 0.956 5.409 4.470 -0.029 0.000 0.283 51 S C -0.753 174.096 174.600 0.415 0.000 1.127 51 S CA 0.181 58.502 58.200 0.201 0.000 0.863 51 S CB 2.566 65.879 63.200 0.188 0.000 1.121 51 S HN 2.495 nan 8.310 nan 0.000 0.479 52 W N -0.907 120.450 121.300 0.095 0.000 3.064 52 W HA 0.694 5.338 4.660 -0.028 0.000 0.328 52 W C -2.496 174.079 176.519 0.092 0.000 1.210 52 W CA -1.217 56.178 57.345 0.084 0.000 1.178 52 W CB -0.089 29.416 29.460 0.076 0.000 1.416 52 W HN 0.664 nan 8.180 nan 0.000 0.568 53 I N 2.257 123.021 120.570 0.324 0.000 2.440 53 I HA 0.377 4.530 4.170 -0.029 0.000 0.294 53 I C 0.126 176.490 176.117 0.412 0.000 0.995 53 I CA -0.381 61.069 61.300 0.251 0.000 1.306 53 I CB 1.551 39.689 38.000 0.231 0.000 1.407 53 I HN 0.554 nan 8.210 nan 0.000 0.501 54 E N 4.845 125.244 120.200 0.331 0.000 2.343 54 E HA 0.487 4.819 4.350 -0.029 0.000 0.270 54 E C -1.142 175.595 176.600 0.228 0.000 0.895 54 E CA -1.030 55.568 56.400 0.330 0.000 0.767 54 E CB 2.236 32.115 29.700 0.298 0.000 1.248 54 E HN 0.414 nan 8.360 nan 0.000 0.440 55 R N 2.210 122.758 120.500 0.080 0.000 2.387 55 R HA 0.353 4.676 4.340 -0.029 0.000 0.314 55 R C -0.608 175.608 176.300 -0.140 0.000 0.958 55 R CA -0.259 55.702 56.100 -0.233 0.000 0.846 55 R CB 0.788 30.848 30.300 -0.399 0.000 1.147 55 R HN 0.538 nan 8.270 nan 0.000 0.447 56 N N 0.961 119.563 118.700 -0.163 0.000 2.347 56 N HA -0.018 4.704 4.740 -0.029 0.000 0.253 56 N C 0.348 175.803 175.510 -0.091 0.000 1.274 56 N CA -0.374 52.627 53.050 -0.082 0.000 0.941 56 N CB 0.715 39.167 38.487 -0.058 0.000 1.200 56 N HN 0.633 nan 8.380 nan 0.000 0.514 57 E N -0.162 120.008 120.200 -0.049 0.000 2.481 57 E HA -0.114 4.219 4.350 -0.029 0.000 0.195 57 E C 0.006 176.582 176.600 -0.040 0.000 1.047 57 E CA 0.568 56.945 56.400 -0.039 0.000 0.867 57 E CB -0.097 29.592 29.700 -0.019 0.000 0.858 57 E HN 0.619 nan 8.360 nan 0.000 0.513 58 D N 0.318 120.691 120.400 -0.044 0.000 2.333 58 D HA 0.027 4.649 4.640 -0.029 0.000 0.208 58 D C 1.492 177.767 176.300 -0.042 0.000 0.984 58 D CA 1.032 55.011 54.000 -0.034 0.000 0.873 58 D CB 0.441 41.227 40.800 -0.023 0.000 0.935 58 D HN 0.285 nan 8.370 nan 0.000 0.521 59 G N -0.036 108.714 108.800 -0.084 0.000 2.481 59 G HA2 -0.211 3.731 3.960 -0.029 0.000 0.200 59 G HA3 -0.211 3.731 3.960 -0.029 0.000 0.200 59 G C 0.431 175.218 174.900 -0.187 0.000 1.012 59 G CA 0.151 45.189 45.100 -0.102 0.000 0.676 59 G HN 0.659 nan 8.290 nan 0.000 0.488 60 S N 0.597 116.240 115.700 -0.095 0.000 2.580 60 S HA 0.663 5.116 4.470 -0.029 0.000 0.266 60 S C -0.181 174.330 174.600 -0.148 0.000 1.354 60 S CA 0.047 58.241 58.200 -0.010 0.000 1.008 60 S CB 0.977 64.201 63.200 0.040 0.000 0.898 60 S HN 0.432 nan 8.310 nan 0.000 0.555 61 F N 0.706 120.713 119.950 0.095 0.000 2.556 61 F HA 0.701 5.210 4.527 -0.029 0.000 0.327 61 F C 0.480 176.310 175.800 0.050 0.000 1.059 61 F CA -0.765 57.296 58.000 0.102 0.000 0.953 61 F CB 2.004 41.103 39.000 0.164 0.000 1.227 61 F HN 0.741 nan 8.300 nan 0.000 0.478 62 K N 1.145 121.682 120.400 0.229 0.000 2.556 62 K HA 0.627 4.929 4.320 -0.029 0.000 0.274 62 K C -2.287 174.344 176.600 0.052 0.000 0.966 62 K CA -0.985 55.362 56.287 0.100 0.000 0.865 62 K CB 2.221 34.751 32.500 0.048 0.000 1.444 62 K HN 0.574 nan 8.250 nan 0.000 0.433 63 L N 2.047 123.260 121.223 -0.017 0.000 2.265 63 L HA 0.395 4.717 4.340 -0.029 0.000 0.288 63 L C -1.332 175.427 176.870 -0.184 0.000 1.058 63 L CA -0.237 54.552 54.840 -0.086 0.000 0.809 63 L CB 1.461 43.478 42.059 -0.071 0.000 1.179 63 L HN 0.491 nan 8.230 nan 0.000 0.429 64 V N 5.002 124.675 119.914 -0.402 0.000 2.483 64 V HA 0.859 4.962 4.120 -0.029 0.000 0.295 64 V C 0.195 175.898 176.094 -0.653 0.000 1.035 64 V CA -0.359 61.593 62.300 -0.581 0.000 0.896 64 V CB 1.196 32.476 31.823 -0.905 0.000 0.986 64 V HN 0.992 nan 8.190 nan 0.000 0.447 65 A N 3.607 126.236 122.820 -0.319 0.000 2.343 65 A HA 0.951 5.254 4.320 -0.029 0.000 0.316 65 A C -0.182 177.432 177.584 0.050 0.000 1.104 65 A CA -0.355 51.646 52.037 -0.060 0.000 0.768 65 A CB 1.504 20.587 19.000 0.137 0.000 1.213 65 A HN 1.290 nan 8.150 nan 0.000 0.456 66 A N 1.153 124.032 122.820 0.100 0.000 2.340 66 A HA 0.908 5.210 4.320 -0.029 0.000 0.331 66 A C -0.092 177.587 177.584 0.158 0.000 1.140 66 A CA -0.393 51.718 52.037 0.124 0.000 0.801 66 A CB 1.506 20.625 19.000 0.199 0.000 1.234 66 A HN 1.253 nan 8.150 nan 0.000 0.469 67 T N -0.687 113.889 114.554 0.036 0.000 2.916 67 T HA 0.454 4.787 4.350 -0.029 0.000 0.305 67 T C 0.944 175.616 174.700 -0.047 0.000 1.119 67 T CA 0.252 62.327 62.100 -0.041 0.000 1.008 67 T CB 1.334 69.989 68.868 -0.356 0.000 1.129 67 T HN 1.252 nan 8.240 nan 0.000 0.480 68 S N 2.004 117.690 115.700 -0.024 0.000 2.501 68 S HA 0.314 4.766 4.470 -0.029 0.000 0.220 68 S C 1.227 175.797 174.600 -0.050 0.000 0.997 68 S CA 0.347 58.530 58.200 -0.028 0.000 0.919 68 S CB -0.091 63.114 63.200 0.008 0.000 0.778 68 S HN 0.865 nan 8.310 nan 0.000 0.523 69 G N 0.819 109.578 108.800 -0.068 0.000 2.714 69 G HA2 0.629 4.571 3.960 -0.029 0.000 0.197 69 G HA3 0.629 4.571 3.960 -0.029 0.000 0.197 69 G C 1.016 175.855 174.900 -0.102 0.000 1.449 69 G CA -0.165 44.890 45.100 -0.075 0.000 1.065 69 G HN 0.435 nan 8.290 nan 0.000 0.575 70 A N -1.802 120.958 122.820 -0.100 0.000 1.832 70 A HA 0.400 4.703 4.320 -0.029 0.000 0.214 70 A C 2.665 180.162 177.584 -0.144 0.000 1.242 70 A CA 3.788 55.766 52.037 -0.097 0.000 0.603 70 A CB -1.242 17.718 19.000 -0.067 0.000 0.902 70 A HN 2.129 nan 8.150 nan 0.000 0.455 71 R N -2.505 117.892 120.500 -0.171 0.000 1.256 71 R HA -0.339 3.984 4.340 -0.029 0.000 0.029 71 R C 2.342 178.567 176.300 -0.125 0.000 0.960 71 R CA 4.902 60.864 56.100 -0.230 0.000 1.873 71 R CB -2.405 27.565 30.300 -0.550 0.000 0.236 71 R HN 2.462 nan 8.270 nan 0.000 0.696 72 K N -2.525 117.805 120.400 -0.116 0.000 3.517 72 K HA -0.144 4.159 4.320 -0.029 0.000 0.320 72 K C 1.777 178.367 176.600 -0.016 0.000 0.769 72 K CA 3.269 59.524 56.287 -0.053 0.000 1.397 72 K CB -2.366 30.113 32.500 -0.035 0.000 1.376 72 K HN 2.653 nan 8.250 nan 0.000 0.456 73 S N -1.994 113.710 115.700 0.006 0.000 2.643 73 S HA 0.692 5.144 4.470 -0.029 0.000 0.270 73 S C -1.039 173.658 174.600 0.163 0.000 1.166 73 S CA 0.676 58.918 58.200 0.070 0.000 0.815 73 S CB 1.810 65.037 63.200 0.045 0.000 1.139 73 S HN 1.647 nan 8.310 nan 0.000 0.472 74 S N -0.208 115.596 115.700 0.173 0.000 2.638 74 S HA 0.567 5.019 4.470 -0.029 0.000 0.302 74 S C 0.595 175.246 174.600 0.084 0.000 1.096 74 S CA -0.132 58.185 58.200 0.195 0.000 0.953 74 S CB 1.332 64.620 63.200 0.146 0.000 1.107 74 S HN 0.727 nan 8.310 nan 0.000 0.503 75 T N 1.571 116.157 114.554 0.053 0.000 3.160 75 T HA 0.235 4.568 4.350 -0.029 0.000 0.257 75 T C 0.548 175.244 174.700 -0.007 0.000 1.147 75 T CA 1.115 63.227 62.100 0.019 0.000 1.064 75 T CB -0.822 68.050 68.868 0.007 0.000 0.949 75 T HN 0.873 nan 8.240 nan 0.000 0.526 76 L N 1.086 122.298 121.223 -0.018 0.000 2.298 76 L HA 0.939 5.262 4.340 -0.029 0.000 0.284 76 L C 0.768 177.626 176.870 -0.020 0.000 1.013 76 L CA -1.264 53.556 54.840 -0.033 0.000 0.824 76 L CB 0.052 42.071 42.059 -0.066 0.000 1.221 76 L HN 0.280 nan 8.230 nan 0.000 0.418 77 G N 1.254 110.045 108.800 -0.015 0.000 2.630 77 G HA2 0.539 4.482 3.960 -0.029 0.000 0.236 77 G HA3 0.539 4.482 3.960 -0.029 0.000 0.236 77 G C 1.066 175.957 174.900 -0.015 0.000 1.248 77 G CA 0.554 45.648 45.100 -0.010 0.000 0.844 77 G HN 2.624 nan 8.290 nan 0.000 0.588 78 G N -1.690 107.105 108.800 -0.009 0.000 2.333 78 G HA2 0.061 4.003 3.960 -0.029 0.000 0.296 78 G HA3 0.061 4.003 3.960 -0.029 0.000 0.296 78 G C -0.138 174.750 174.900 -0.021 0.000 1.059 78 G CA 0.201 45.295 45.100 -0.011 0.000 1.050 78 G HN 1.561 nan 8.290 nan 0.000 0.508 79 V N 0.320 120.225 119.914 -0.016 0.000 2.629 79 V HA 0.220 4.322 4.120 -0.029 0.000 0.263 79 V C 0.417 176.505 176.094 -0.010 0.000 0.959 79 V CA -0.715 61.568 62.300 -0.027 0.000 0.869 79 V CB 1.500 33.305 31.823 -0.030 0.000 1.060 79 V HN 0.595 nan 8.190 nan 0.000 0.474 80 E N 2.932 123.115 120.200 -0.029 0.000 2.498 80 E HA 0.162 4.494 4.350 -0.029 0.000 0.252 80 E C -0.450 176.138 176.600 -0.019 0.000 1.025 80 E CA -0.006 56.381 56.400 -0.021 0.000 0.938 80 E CB 0.837 30.518 29.700 -0.032 0.000 0.947 80 E HN 0.485 nan 8.360 nan 0.000 0.478 81 V N 6.024 125.954 119.914 0.026 0.000 2.567 81 V HA 0.354 4.457 4.120 -0.029 0.000 0.289 81 V C 0.429 176.532 176.094 0.015 0.000 1.049 81 V CA -0.298 62.036 62.300 0.056 0.000 0.969 81 V CB 1.394 33.270 31.823 0.088 0.000 0.995 81 V HN 0.658 nan 8.190 nan 0.000 0.471 82 R N 2.991 123.501 120.500 0.016 0.000 2.561 82 R HA 0.442 4.765 4.340 -0.029 0.000 0.297 82 R C -1.033 175.275 176.300 0.013 0.000 0.969 82 R CA -0.755 55.361 56.100 0.026 0.000 0.879 82 R CB 1.762 32.105 30.300 0.071 0.000 1.178 82 R HN 0.666 nan 8.270 nan 0.000 0.445 83 N N 2.337 121.034 118.700 -0.005 0.000 2.434 83 N HA 0.287 5.009 4.740 -0.029 0.000 0.272 83 N C -0.272 175.231 175.510 -0.012 0.000 1.040 83 N CA -0.218 52.815 53.050 -0.030 0.000 0.956 83 N CB 2.181 40.640 38.487 -0.046 0.000 1.108 83 N HN 0.320 nan 8.380 nan 0.000 0.481 84 V N -0.015 119.887 119.914 -0.020 0.000 3.040 84 V HA 0.512 4.614 4.120 -0.029 0.000 0.312 84 V C 1.388 177.425 176.094 -0.094 0.000 1.115 84 V CA -1.017 61.266 62.300 -0.029 0.000 0.998 84 V CB 2.384 34.223 31.823 0.027 0.000 1.042 84 V HN 0.577 nan 8.190 nan 0.000 0.433 85 R N 1.136 121.521 120.500 -0.191 0.000 2.092 85 R HA 0.037 4.360 4.340 -0.029 0.000 0.226 85 R C 0.145 176.230 176.300 -0.359 0.000 1.140 85 R CA 1.542 57.409 56.100 -0.388 0.000 0.910 85 R CB -0.444 29.413 30.300 -0.739 0.000 0.822 85 R HN 0.753 nan 8.270 nan 0.000 0.433 86 Y N 0.450 120.748 120.300 -0.002 0.000 2.301 86 Y HA 0.205 4.738 4.550 -0.029 0.000 0.328 86 Y C 0.683 176.583 175.900 0.001 0.000 1.242 86 Y CA -0.616 57.483 58.100 -0.002 0.000 1.323 86 Y CB 1.026 39.481 38.460 -0.008 0.000 1.266 86 Y HN 0.230 nan 8.280 nan 0.000 0.527 87 S N 1.403 117.209 115.700 0.176 0.000 2.687 87 S HA 0.251 4.704 4.470 -0.029 0.000 0.283 87 S C 0.752 175.405 174.600 0.088 0.000 1.170 87 S CA -0.718 57.544 58.200 0.104 0.000 1.008 87 S CB 1.005 64.266 63.200 0.101 0.000 1.026 87 S HN 0.672 nan 8.310 nan 0.000 0.541 88 L N 2.135 123.389 121.223 0.051 0.000 2.042 88 L HA 0.033 4.356 4.340 -0.029 0.000 0.210 88 L C 3.068 179.979 176.870 0.068 0.000 1.076 88 L CA 2.782 57.647 54.840 0.043 0.000 0.749 88 L CB -1.493 40.582 42.059 0.027 0.000 0.893 88 L HN 1.000 nan 8.230 nan 0.000 0.432 89 K N -1.065 119.387 120.400 0.086 0.000 2.103 89 K HA -0.227 4.076 4.320 -0.029 0.000 0.207 89 K C 1.959 178.589 176.600 0.049 0.000 1.048 89 K CA 1.943 58.274 56.287 0.073 0.000 0.930 89 K CB -0.908 31.640 32.500 0.080 0.000 0.716 89 K HN 0.649 nan 8.250 nan 0.000 0.444 90 Q N -0.271 119.561 119.800 0.054 0.000 1.993 90 Q HA -0.024 4.299 4.340 -0.029 0.000 0.202 90 Q C 2.391 178.377 176.000 -0.025 0.000 0.984 90 Q CA 1.650 57.469 55.803 0.027 0.000 0.837 90 Q CB -0.299 28.487 28.738 0.081 0.000 0.902 90 Q HN 0.580 nan 8.270 nan 0.000 0.423 91 L N 0.447 121.664 121.223 -0.011 0.000 2.131 91 L HA -0.219 4.104 4.340 -0.029 0.000 0.210 91 L C 2.560 179.422 176.870 -0.013 0.000 1.092 91 L CA 0.847 55.663 54.840 -0.040 0.000 0.759 91 L CB -0.351 41.706 42.059 -0.005 0.000 0.903 91 L HN 0.249 nan 8.230 nan 0.000 0.435 92 Q N 0.126 119.937 119.800 0.019 0.000 2.124 92 Q HA -0.150 4.172 4.340 -0.029 0.000 0.202 92 Q C 2.311 178.324 176.000 0.021 0.000 0.977 92 Q CA 1.997 57.822 55.803 0.037 0.000 0.850 92 Q CB -0.155 28.615 28.738 0.053 0.000 0.901 92 Q HN 0.326 nan 8.270 nan 0.000 0.429 93 S N -0.083 115.618 115.700 0.001 0.000 2.382 93 S HA -0.098 4.355 4.470 -0.029 0.000 0.228 93 S C 1.861 176.436 174.600 -0.041 0.000 1.027 93 S CA 0.922 59.114 58.200 -0.013 0.000 0.991 93 S CB -0.477 62.711 63.200 -0.020 0.000 0.823 93 S HN 0.591 nan 8.310 nan 0.000 0.469 94 A N 1.200 123.979 122.820 -0.068 0.000 1.930 94 A HA -0.064 4.239 4.320 -0.029 0.000 0.217 94 A C 2.086 179.616 177.584 -0.090 0.000 1.175 94 A CA 1.714 53.684 52.037 -0.111 0.000 0.627 94 A CB -0.571 18.337 19.000 -0.153 0.000 0.815 94 A HN 0.474 nan 8.150 nan 0.000 0.443 95 M N 0.224 119.813 119.600 -0.017 0.000 2.117 95 M HA -0.133 4.330 4.480 -0.029 0.000 0.262 95 M C 1.683 178.035 176.300 0.086 0.000 1.065 95 M CA 2.112 57.456 55.300 0.073 0.000 1.114 95 M CB -0.520 32.154 32.600 0.123 0.000 1.361 95 M HN 0.507 nan 8.290 nan 0.000 0.408 96 E N -0.684 119.546 120.200 0.049 0.000 2.153 96 E HA -0.237 4.095 4.350 -0.029 0.000 0.194 96 E C 2.116 178.720 176.600 0.008 0.000 0.988 96 E CA 1.344 57.775 56.400 0.052 0.000 0.811 96 E CB -0.154 29.567 29.700 0.035 0.000 0.746 96 E HN 0.669 nan 8.360 nan 0.000 0.466 97 Q N 0.112 119.879 119.800 -0.056 0.000 2.167 97 Q HA -0.091 4.232 4.340 -0.029 0.000 0.202 97 Q C 2.112 177.995 176.000 -0.195 0.000 0.970 97 Q CA 0.824 56.559 55.803 -0.114 0.000 0.855 97 Q CB 0.152 28.801 28.738 -0.148 0.000 0.911 97 Q HN 0.295 nan 8.270 nan 0.000 0.438 98 L N -0.072 120.989 121.223 -0.270 0.000 2.131 98 L HA -0.124 4.199 4.340 -0.029 0.000 0.206 98 L C 1.665 178.439 176.870 -0.159 0.000 1.087 98 L CA 0.588 55.101 54.840 -0.545 0.000 0.767 98 L CB -0.210 41.323 42.059 -0.877 0.000 0.917 98 L HN 0.144 nan 8.230 nan 0.000 0.441 99 D N 0.347 120.839 120.400 0.154 0.000 2.178 99 D HA -0.132 4.490 4.640 -0.029 0.000 0.201 99 D C 2.128 178.559 176.300 0.218 0.000 0.980 99 D CA 1.391 55.623 54.000 0.387 0.000 0.842 99 D CB 0.203 41.208 40.800 0.343 0.000 0.948 99 D HN 0.295 nan 8.370 nan 0.000 0.472 100 A N 0.362 123.241 122.820 0.099 0.000 1.874 100 A HA 0.083 4.385 4.320 -0.029 0.000 0.214 100 A C 2.377 179.996 177.584 0.059 0.000 1.189 100 A CA 1.715 53.791 52.037 0.065 0.000 0.615 100 A CB -1.021 17.992 19.000 0.021 0.000 0.830 100 A HN 0.274 nan 8.150 nan 0.000 0.443 101 G N -0.418 108.389 108.800 0.013 0.000 2.475 101 G HA2 -0.029 3.914 3.960 -0.029 0.000 0.220 101 G HA3 -0.029 3.914 3.960 -0.029 0.000 0.220 101 G C 1.551 176.540 174.900 0.147 0.000 1.125 101 G CA 1.487 46.605 45.100 0.030 0.000 0.755 101 G HN 0.820 nan 8.290 nan 0.000 0.565 102 A N 0.332 123.282 122.820 0.218 0.000 2.030 102 A HA 0.219 4.522 4.320 -0.029 0.000 0.215 102 A C 2.161 179.837 177.584 0.154 0.000 1.164 102 A CA 1.402 53.556 52.037 0.195 0.000 0.697 102 A CB -0.843 18.314 19.000 0.262 0.000 0.827 102 A HN 0.568 nan 8.150 nan 0.000 0.457 103 N N 0.160 118.949 118.700 0.149 0.000 2.666 103 N HA 0.417 5.140 4.740 -0.029 0.000 0.194 103 N C 0.586 176.140 175.510 0.073 0.000 1.220 103 N CA 1.153 54.269 53.050 0.110 0.000 0.928 103 N CB -0.476 38.071 38.487 0.099 0.000 0.997 103 N HN 0.848 nan 8.380 nan 0.000 0.447 113 L N 2.056 123.241 121.223 -0.063 0.000 3.030 113 L HA 0.472 4.794 4.340 -0.029 0.000 0.252 113 L C 0.266 177.087 176.870 -0.082 0.000 1.316 113 L CA 0.076 54.845 54.840 -0.119 0.000 0.975 113 L CB -0.063 41.841 42.059 -0.259 0.000 1.357 113 L HN 0.388 nan 8.230 nan 0.000 0.534 114 D N -0.061 120.311 120.400 -0.046 0.000 2.571 114 D HA 0.322 4.945 4.640 -0.029 0.000 0.231 114 D C 1.429 177.712 176.300 -0.028 0.000 1.133 114 D CA 0.710 54.693 54.000 -0.029 0.000 0.862 114 D CB 0.596 41.386 40.800 -0.018 0.000 1.179 114 D HN 0.715 nan 8.370 nan 0.000 0.474 115 G N -0.095 108.695 108.800 -0.017 0.000 2.241 115 G HA2 -0.137 3.806 3.960 -0.029 0.000 0.244 115 G HA3 -0.137 3.806 3.960 -0.029 0.000 0.244 115 G C 0.592 175.491 174.900 -0.002 0.000 0.998 115 G CA 0.361 45.456 45.100 -0.007 0.000 0.621 115 G HN 1.500 nan 8.290 nan 0.000 0.519 116 V N 2.015 121.916 119.914 -0.023 0.000 2.364 116 V HA 0.368 4.471 4.120 -0.029 0.000 0.272 116 V C 1.287 177.410 176.094 0.049 0.000 1.036 116 V CA 0.248 62.546 62.300 -0.003 0.000 0.880 116 V CB 1.420 33.159 31.823 -0.140 0.000 0.991 116 V HN 0.458 nan 8.190 nan 0.000 0.460 117 Q N 2.719 122.569 119.800 0.082 0.000 2.036 117 Q HA 0.108 4.431 4.340 -0.029 0.000 0.195 117 Q C 0.645 176.684 176.000 0.065 0.000 0.971 117 Q CA 1.272 57.114 55.803 0.064 0.000 0.826 117 Q CB 0.490 29.263 28.738 0.059 0.000 0.896 117 Q HN 0.916 nan 8.270 nan 0.000 0.449 118 S N -1.755 114.036 115.700 0.151 0.000 2.636 118 S HA 0.518 4.971 4.470 -0.029 0.000 0.266 118 S C -2.128 172.674 174.600 0.337 0.000 1.147 118 S CA -1.101 57.123 58.200 0.040 0.000 0.815 118 S CB 0.498 63.677 63.200 -0.034 0.000 1.119 118 S HN 0.423 nan 8.310 nan 0.000 0.470 119 W N -0.501 120.898 121.300 0.165 0.000 3.167 119 W HA 0.862 5.512 4.660 -0.016 0.000 0.324 119 W C -1.773 174.852 176.519 0.177 0.000 1.230 119 W CA -1.160 56.236 57.345 0.085 0.000 1.184 119 W CB 0.338 29.873 29.460 0.124 0.000 1.414 119 W HN 1.099 nan 8.180 nan 0.000 0.551 120 Y N -0.772 119.656 120.300 0.214 0.000 2.662 120 Y HA 0.623 5.159 4.550 -0.024 0.000 0.334 120 Y C -1.473 174.478 175.900 0.085 0.000 1.185 120 Y CA -2.197 55.962 58.100 0.098 0.000 1.074 120 Y CB 0.318 38.782 38.460 0.006 0.000 1.330 120 Y HN 0.428 nan 8.280 nan 0.000 0.458 121 V N 2.374 122.423 119.914 0.225 0.000 2.521 121 V HA 0.172 4.275 4.120 -0.029 0.000 0.286 121 V C -0.544 175.662 176.094 0.188 0.000 1.034 121 V CA 0.464 62.838 62.300 0.124 0.000 1.045 121 V CB 0.874 32.759 31.823 0.103 0.000 0.974 121 V HN 0.745 nan 8.190 nan 0.000 0.480 122 D N 6.744 127.193 120.400 0.082 0.000 2.432 122 D HA 0.387 5.010 4.640 -0.029 0.000 0.265 122 D C -1.745 174.508 176.300 -0.079 0.000 1.160 122 D CA -2.115 51.924 54.000 0.065 0.000 0.911 122 D CB 1.950 42.796 40.800 0.077 0.000 1.052 122 D HN 0.168 nan 8.370 nan 0.000 0.508 123 P HA -0.179 nan 4.420 nan 0.000 0.216 123 P C 1.342 178.348 177.300 -0.489 0.000 1.150 123 P CA 0.955 63.961 63.100 -0.155 0.000 0.843 123 P CB 0.257 31.951 31.700 -0.009 0.000 0.787 124 R N 0.604 120.575 120.500 -0.882 0.000 2.117 124 R HA -0.130 4.193 4.340 -0.029 0.000 0.243 124 R C 1.614 177.630 176.300 -0.473 0.000 1.143 124 R CA 2.221 57.601 56.100 -1.201 0.000 0.968 124 R CB -0.714 29.050 30.300 -0.894 0.000 0.863 124 R HN 0.261 nan 8.270 nan 0.000 0.444 125 S N -1.090 114.458 115.700 -0.253 0.000 2.663 125 S HA 0.090 4.543 4.470 -0.029 0.000 0.243 125 S C -0.041 174.537 174.600 -0.037 0.000 1.009 125 S CA -0.152 57.987 58.200 -0.102 0.000 0.988 125 S CB -0.358 62.799 63.200 -0.071 0.000 0.896 125 S HN 0.544 nan 8.310 nan 0.000 0.502 126 N N 1.224 119.902 118.700 -0.036 0.000 2.698 126 N HA -0.238 4.485 4.740 -0.029 0.000 0.258 126 N C -0.189 175.373 175.510 0.088 0.000 0.978 126 N CA 0.702 53.780 53.050 0.047 0.000 0.777 126 N CB -1.217 37.319 38.487 0.081 0.000 0.907 126 N HN 0.891 nan 8.380 nan 0.000 0.543 127 A N -0.312 122.521 122.820 0.021 0.000 2.586 127 A HA 0.576 4.879 4.320 -0.029 0.000 0.290 127 A C -0.821 176.727 177.584 -0.060 0.000 1.086 127 A CA -0.507 51.525 52.037 -0.008 0.000 0.665 127 A CB 1.603 20.597 19.000 -0.010 0.000 1.279 127 A HN 0.085 nan 8.150 nan 0.000 0.423 128 V N 1.177 121.035 119.914 -0.094 0.000 2.383 128 V HA 0.421 4.524 4.120 -0.029 0.000 0.275 128 V C -0.094 175.900 176.094 -0.168 0.000 1.036 128 V CA -0.409 61.826 62.300 -0.108 0.000 0.889 128 V CB 1.210 32.979 31.823 -0.090 0.000 0.985 128 V HN 0.639 nan 8.190 nan 0.000 0.459 129 V N 6.205 125.921 119.914 -0.330 0.000 2.509 129 V HA 0.381 4.484 4.120 -0.029 0.000 0.284 129 V C -0.021 175.907 176.094 -0.277 0.000 1.047 129 V CA -0.317 61.740 62.300 -0.405 0.000 0.952 129 V CB 1.829 33.192 31.823 -0.766 0.000 0.988 129 V HN 0.596 nan 8.190 nan 0.000 0.469 130 V N 5.868 125.729 119.914 -0.089 0.000 2.376 130 V HA 0.376 4.478 4.120 -0.029 0.000 0.287 130 V C 0.041 176.181 176.094 0.076 0.000 1.015 130 V CA -0.946 61.409 62.300 0.090 0.000 0.834 130 V CB 1.456 33.352 31.823 0.122 0.000 1.001 130 V HN 0.781 nan 8.190 nan 0.000 0.428 131 K N 3.729 124.202 120.400 0.121 0.000 2.172 131 K HA 0.729 5.031 4.320 -0.029 0.000 0.276 131 K C -0.451 176.212 176.600 0.105 0.000 1.013 131 K CA -0.375 55.974 56.287 0.103 0.000 0.913 131 K CB 2.137 34.715 32.500 0.130 0.000 1.055 131 K HN 0.605 nan 8.250 nan 0.000 0.461 132 V N -1.201 118.755 119.914 0.070 0.000 3.102 132 V HA 0.403 4.506 4.120 -0.029 0.000 0.312 132 V C -0.507 175.609 176.094 0.037 0.000 1.135 132 V CA -1.227 61.105 62.300 0.054 0.000 1.022 132 V CB 1.888 33.738 31.823 0.045 0.000 1.056 132 V HN 0.562 nan 8.190 nan 0.000 0.436 133 D N 1.389 121.805 120.400 0.027 0.000 2.400 133 D HA 0.147 4.770 4.640 -0.029 0.000 0.238 133 D C -0.260 176.051 176.300 0.017 0.000 1.157 133 D CA 0.324 54.336 54.000 0.019 0.000 0.889 133 D CB 0.440 41.248 40.800 0.012 0.000 1.199 133 D HN 0.697 nan 8.370 nan 0.000 0.436 134 D N -0.042 120.367 120.400 0.014 0.000 2.533 134 D HA 0.213 4.836 4.640 -0.029 0.000 0.236 134 D C 1.330 177.636 176.300 0.010 0.000 1.137 134 D CA 0.868 54.875 54.000 0.012 0.000 0.867 134 D CB 0.337 41.143 40.800 0.010 0.000 1.170 134 D HN 0.599 nan 8.370 nan 0.000 0.474 135 G N 2.109 110.914 108.800 0.010 0.000 2.249 135 G HA2 -0.145 3.797 3.960 -0.029 0.000 0.273 135 G HA3 -0.145 3.797 3.960 -0.029 0.000 0.273 135 G C 0.598 175.503 174.900 0.008 0.000 1.036 135 G CA 0.460 45.565 45.100 0.008 0.000 0.824 135 G HN 0.747 nan 8.290 nan 0.000 0.504 136 A N -1.066 121.761 122.820 0.011 0.000 2.603 136 A HA 0.617 4.920 4.320 -0.029 0.000 0.277 136 A C 1.666 179.260 177.584 0.016 0.000 1.158 136 A CA 1.607 53.650 52.037 0.011 0.000 0.962 136 A CB -0.003 19.004 19.000 0.011 0.000 1.189 136 A HN 1.155 nan 8.150 nan 0.000 0.552 137 T N 0.010 114.574 114.554 0.015 0.000 2.737 137 T HA -0.221 4.112 4.350 -0.029 0.000 0.269 137 T C 1.465 176.176 174.700 0.018 0.000 1.040 137 T CA 2.473 64.584 62.100 0.018 0.000 1.142 137 T CB -0.461 68.414 68.868 0.012 0.000 0.861 137 T HN 0.412 nan 8.240 nan 0.000 0.456 138 D N 0.852 121.260 120.400 0.013 0.000 2.104 138 D HA -0.028 4.594 4.640 -0.029 0.000 0.194 138 D C 2.423 178.734 176.300 0.019 0.000 0.994 138 D CA 1.565 55.572 54.000 0.011 0.000 0.830 138 D CB -0.776 40.028 40.800 0.007 0.000 0.959 138 D HN 0.568 nan 8.370 nan 0.000 0.452 139 A N 0.361 123.192 122.820 0.019 0.000 1.978 139 A HA -0.037 4.266 4.320 -0.029 0.000 0.220 139 A C 2.325 179.943 177.584 0.055 0.000 1.170 139 A CA 2.136 54.186 52.037 0.023 0.000 0.636 139 A CB -1.022 17.979 19.000 0.003 0.000 0.810 139 A HN 0.318 nan 8.150 nan 0.000 0.448 140 G N -0.472 108.363 108.800 0.058 0.000 2.414 140 G HA2 -0.113 3.829 3.960 -0.029 0.000 0.215 140 G HA3 -0.113 3.829 3.960 -0.029 0.000 0.215 140 G C 1.526 176.478 174.900 0.088 0.000 1.188 140 G CA 1.185 46.346 45.100 0.102 0.000 0.783 140 G HN 0.299 nan 8.290 nan 0.000 0.537 141 V N 1.525 121.461 119.914 0.037 0.000 2.282 141 V HA -0.214 3.889 4.120 -0.029 0.000 0.249 141 V C 2.619 178.714 176.094 0.002 0.000 1.057 141 V CA 2.416 64.719 62.300 0.005 0.000 1.032 141 V CB -0.495 31.328 31.823 -0.001 0.000 0.645 141 V HN 0.277 nan 8.190 nan 0.000 0.447 142 D N -0.773 119.643 120.400 0.027 0.000 2.117 142 D HA -0.158 4.465 4.640 -0.029 0.000 0.197 142 D C 1.831 178.163 176.300 0.054 0.000 0.987 142 D CA 1.092 55.108 54.000 0.027 0.000 0.829 142 D CB -0.372 40.447 40.800 0.031 0.000 0.961 142 D HN 0.421 nan 8.370 nan 0.000 0.460 143 F N 1.685 121.576 119.950 -0.099 0.000 2.069 143 F HA -0.241 4.274 4.527 -0.021 0.000 0.298 143 F C 2.085 177.781 175.800 -0.174 0.000 1.113 143 F CA 1.050 58.961 58.000 -0.149 0.000 1.214 143 F CB -0.708 38.181 39.000 -0.186 0.000 0.978 143 F HN -0.158 nan 8.300 nan 0.000 0.474 144 V N 0.946 120.675 119.914 -0.307 0.000 2.255 144 V HA -0.293 3.810 4.120 -0.029 0.000 0.247 144 V C 2.845 178.767 176.094 -0.286 0.000 1.051 144 V CA 2.036 64.085 62.300 -0.419 0.000 1.018 144 V CB -2.018 29.656 31.823 -0.247 0.000 0.641 144 V HN 0.482 nan 8.190 nan 0.000 0.445 145 A N 0.322 123.044 122.820 -0.163 0.000 1.902 145 A HA -0.073 4.230 4.320 -0.029 0.000 0.217 145 A C 2.356 179.873 177.584 -0.112 0.000 1.181 145 A CA 2.524 54.491 52.037 -0.116 0.000 0.623 145 A CB -0.966 17.992 19.000 -0.069 0.000 0.818 145 A HN 0.804 nan 8.150 nan 0.000 0.443 146 L N -1.499 119.665 121.223 -0.098 0.000 2.456 146 L HA 0.073 4.395 4.340 -0.029 0.000 0.224 146 L C 2.371 179.174 176.870 -0.112 0.000 1.148 146 L CA 2.434 57.231 54.840 -0.072 0.000 0.825 146 L CB -1.609 40.439 42.059 -0.018 0.000 0.937 146 L HN 0.438 nan 8.230 nan 0.000 0.450 147 S N -0.662 114.914 115.700 -0.207 0.000 2.556 147 S HA 0.394 4.846 4.470 -0.029 0.000 0.216 147 S C 1.644 176.130 174.600 -0.191 0.000 0.970 147 S CA 0.410 58.465 58.200 -0.243 0.000 0.912 147 S CB -0.095 62.828 63.200 -0.462 0.000 0.790 147 S HN 1.645 nan 8.310 nan 0.000 0.504 148 G N 1.921 110.625 108.800 -0.160 0.000 2.305 148 G HA2 -0.174 3.768 3.960 -0.029 0.000 0.287 148 G HA3 -0.174 3.768 3.960 -0.029 0.000 0.287 148 G C 0.028 174.843 174.900 -0.143 0.000 1.036 148 G CA 0.187 45.212 45.100 -0.126 0.000 0.887 148 G HN 0.809 nan 8.290 nan 0.000 0.505 149 A N -0.200 122.507 122.820 -0.189 0.000 2.301 149 A HA 0.595 4.898 4.320 -0.029 0.000 0.312 149 A C 0.423 177.905 177.584 -0.171 0.000 1.182 149 A CA -0.132 51.788 52.037 -0.195 0.000 0.826 149 A CB 0.736 19.576 19.000 -0.265 0.000 1.134 149 A HN 0.390 nan 8.150 nan 0.000 0.501 150 D N 2.453 122.758 120.400 -0.159 0.000 2.433 150 D HA -0.045 4.577 4.640 -0.029 0.000 0.274 150 D C 1.600 177.805 176.300 -0.159 0.000 1.344 150 D CA 1.055 54.967 54.000 -0.146 0.000 0.989 150 D CB 0.535 41.236 40.800 -0.165 0.000 1.116 150 D HN 0.578 nan 8.370 nan 0.000 0.533 151 S N 2.922 118.548 115.700 -0.123 0.000 2.528 151 S HA -0.159 4.294 4.470 -0.029 0.000 0.244 151 S C 1.745 176.291 174.600 -0.090 0.000 0.982 151 S CA 0.889 59.023 58.200 -0.110 0.000 0.953 151 S CB -0.018 63.133 63.200 -0.082 0.000 0.754 151 S HN 0.460 nan 8.310 nan 0.000 0.529 152 A N 1.170 123.937 122.820 -0.087 0.000 1.970 152 A HA 0.077 4.380 4.320 -0.029 0.000 0.216 152 A C 2.049 179.582 177.584 -0.084 0.000 1.170 152 A CA 0.847 52.866 52.037 -0.031 0.000 0.645 152 A CB -0.352 18.674 19.000 0.043 0.000 0.816 152 A HN 0.764 nan 8.150 nan 0.000 0.447 153 Q N -0.372 119.254 119.800 -0.290 0.000 2.222 153 Q HA 0.322 4.645 4.340 -0.029 0.000 0.206 153 Q C -0.950 174.922 176.000 -0.212 0.000 0.877 153 Q CA -0.101 55.454 55.803 -0.414 0.000 0.958 153 Q CB 0.683 28.994 28.738 -0.713 0.000 1.075 153 Q HN 0.304 nan 8.270 nan 0.000 0.483 154 V N 1.205 121.030 119.914 -0.147 0.000 2.483 154 V HA 0.370 4.473 4.120 -0.029 0.000 0.297 154 V C -0.640 175.403 176.094 -0.084 0.000 1.027 154 V CA -0.830 61.394 62.300 -0.126 0.000 0.855 154 V CB 2.047 33.778 31.823 -0.154 0.000 0.995 154 V HN 0.149 nan 8.190 nan 0.000 0.424 155 R N 4.727 125.180 120.500 -0.078 0.000 2.343 155 R HA 0.653 4.976 4.340 -0.029 0.000 0.320 155 R C -1.060 175.208 176.300 -0.053 0.000 0.956 155 R CA -0.510 55.556 56.100 -0.056 0.000 0.836 155 R CB 1.057 31.327 30.300 -0.051 0.000 1.151 155 R HN 0.702 nan 8.270 nan 0.000 0.450 156 I N 3.732 124.284 120.570 -0.030 0.000 2.353 156 I HA 0.233 4.386 4.170 -0.029 0.000 0.293 156 I C -0.076 176.039 176.117 -0.003 0.000 0.992 156 I CA -0.220 61.075 61.300 -0.009 0.000 1.268 156 I CB 1.589 39.591 38.000 0.002 0.000 1.387 156 I HN 0.661 nan 8.210 nan 0.000 0.478 157 E N 5.169 125.373 120.200 0.006 0.000 2.292 157 E HA 0.363 4.695 4.350 -0.029 0.000 0.272 157 E C -1.303 175.313 176.600 0.027 0.000 0.881 157 E CA -0.607 55.800 56.400 0.013 0.000 0.754 157 E CB 1.933 31.639 29.700 0.009 0.000 1.201 157 E HN 0.478 nan 8.360 nan 0.000 0.425 158 S N 1.741 117.456 115.700 0.024 0.000 2.572 158 S HA 0.296 4.749 4.470 -0.029 0.000 0.279 158 S C -0.691 173.927 174.600 0.031 0.000 1.341 158 S CA -0.127 58.089 58.200 0.026 0.000 1.043 158 S CB 0.949 64.160 63.200 0.019 0.000 0.887 158 S HN 0.458 nan 8.310 nan 0.000 0.516 159 S N 3.420 119.139 115.700 0.032 0.000 2.619 159 S HA 0.623 5.075 4.470 -0.029 0.000 0.280 159 S C -2.924 171.690 174.600 0.023 0.000 1.150 159 S CA -1.583 56.637 58.200 0.033 0.000 0.978 159 S CB 1.128 64.356 63.200 0.046 0.000 1.041 159 S HN 0.393 nan 8.310 nan 0.000 0.485 160 P HA 0.505 nan 4.420 nan 0.000 0.274 160 P C 0.808 178.114 177.300 0.010 0.000 1.246 160 P CA 0.743 63.850 63.100 0.012 0.000 0.795 160 P CB 0.166 31.871 31.700 0.009 0.000 1.006 161 G N -1.077 107.727 108.800 0.007 0.000 2.645 161 G HA2 0.182 4.125 3.960 -0.029 0.000 0.246 161 G HA3 0.182 4.125 3.960 -0.029 0.000 0.246 161 G C -0.641 174.262 174.900 0.004 0.000 1.322 161 G CA 0.074 45.176 45.100 0.004 0.000 0.898 161 G HN 0.789 nan 8.290 nan 0.000 0.573 162 K N -0.778 119.623 120.400 0.001 0.000 2.345 162 K HA 0.786 5.089 4.320 -0.029 0.000 0.255 162 K C 0.062 176.660 176.600 -0.003 0.000 0.934 162 K CA -0.367 55.921 56.287 0.000 0.000 0.801 162 K CB 1.866 34.365 32.500 -0.002 0.000 1.137 162 K HN 1.345 nan 8.250 nan 0.000 0.424 163 L N 4.089 125.310 121.223 -0.003 0.000 2.361 163 L HA 0.304 4.627 4.340 -0.029 0.000 0.278 163 L C -0.017 176.843 176.870 -0.016 0.000 1.113 163 L CA 0.373 55.207 54.840 -0.011 0.000 0.849 163 L CB 0.638 42.690 42.059 -0.011 0.000 1.155 163 L HN 1.062 nan 8.230 nan 0.000 0.452 164 Q N 2.490 122.278 119.800 -0.019 0.000 2.522 164 Q HA 0.378 4.700 4.340 -0.029 0.000 0.285 164 Q C -0.768 175.219 176.000 -0.023 0.000 0.982 164 Q CA -0.945 54.846 55.803 -0.020 0.000 0.805 164 Q CB 1.306 30.035 28.738 -0.014 0.000 1.457 164 Q HN 0.625 nan 8.270 nan 0.000 0.394 165 T N -0.140 114.401 114.554 -0.023 0.000 2.900 165 T HA 0.437 4.770 4.350 -0.029 0.000 0.307 165 T C 0.476 175.164 174.700 -0.019 0.000 1.065 165 T CA 0.452 62.539 62.100 -0.023 0.000 1.105 165 T CB 0.881 69.736 68.868 -0.021 0.000 0.979 165 T HN 0.798 nan 8.240 nan 0.000 0.544 166 T N 0.000 114.543 114.554 -0.019 0.000 3.816 166 T HA 0.000 4.333 4.350 -0.029 0.000 0.228 166 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 166 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 166 T HN 0.000 nan 8.240 nan 0.000 0.658