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 2a58_1_E DATA FIRST_RESID 13 DATA SEQUENCE LKGPELRILI VHARYNLQAI EPLVKGAVET MIEKHDVKLE NIDIESVPGS DATA SEQUENCE WELPQGIRAS IARNTYDAVI GIGVLIKGST MHFEYISEAV VHGLMRVGLD DATA SEQUENCE SGVPVILGLL TVLNEEQALY RAGLNGGHNH GNDWGSAAVE MGLKAL 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.966 176.870 0.161 0.000 1.165 13 L CA 0.000 54.918 54.840 0.129 0.000 0.813 13 L CB 0.000 42.183 42.059 0.207 0.000 0.961 14 K N 2.075 122.537 120.400 0.103 0.000 2.378 14 K HA 0.759 5.079 4.320 -0.000 0.000 0.252 14 K C 0.015 176.667 176.600 0.087 0.000 0.931 14 K CA -0.768 55.576 56.287 0.095 0.000 0.794 14 K CB 2.932 35.458 32.500 0.044 0.000 1.181 14 K HN 0.673 nan 8.250 nan 0.000 0.425 15 G N 2.845 111.702 108.800 0.094 0.000 4.713 15 G HA2 0.281 4.241 3.960 -0.000 0.000 0.318 15 G HA3 0.281 4.241 3.960 -0.000 0.000 0.318 15 G C -2.139 172.794 174.900 0.055 0.000 1.435 15 G CA -1.126 44.012 45.100 0.064 0.000 0.965 15 G HN 0.260 nan 8.290 nan 0.000 0.542 16 P HA -0.060 nan 4.420 nan 0.000 0.218 16 P C 1.341 178.659 177.300 0.031 0.000 1.149 16 P CA 1.087 64.208 63.100 0.036 0.000 0.817 16 P CB 0.510 32.227 31.700 0.027 0.000 0.785 17 E N -1.287 118.930 120.200 0.028 0.000 2.447 17 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 17 E C 0.354 176.969 176.600 0.026 0.000 1.028 17 E CA -0.249 56.165 56.400 0.022 0.000 0.876 17 E CB -0.073 29.637 29.700 0.016 0.000 0.885 17 E HN 0.247 nan 8.360 nan 0.000 0.500 18 L N 2.066 123.310 121.223 0.034 0.000 2.490 18 L HA 0.092 4.432 4.340 -0.000 0.000 0.274 18 L C 0.519 177.422 176.870 0.055 0.000 1.201 18 L CA 0.389 55.254 54.840 0.041 0.000 0.869 18 L CB 0.324 42.408 42.059 0.042 0.000 1.123 18 L HN -0.064 nan 8.230 nan 0.000 0.484 19 R N 4.606 125.149 120.500 0.071 0.000 2.343 19 R HA 0.621 4.961 4.340 -0.000 0.000 0.320 19 R C -0.885 175.537 176.300 0.203 0.000 0.956 19 R CA -0.592 55.577 56.100 0.116 0.000 0.836 19 R CB 1.612 31.948 30.300 0.061 0.000 1.151 19 R HN 0.533 nan 8.270 nan 0.000 0.450 20 I N 3.813 124.499 120.570 0.193 0.000 2.509 20 I HA 0.303 4.473 4.170 -0.000 0.000 0.293 20 I C -0.864 175.271 176.117 0.029 0.000 1.020 20 I CA -1.180 60.193 61.300 0.122 0.000 1.088 20 I CB 2.119 40.151 38.000 0.053 0.000 1.267 20 I HN 0.276 nan 8.210 nan 0.000 0.430 21 L N 7.591 128.677 121.223 -0.229 0.000 2.317 21 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 21 L C -1.051 175.679 176.870 -0.233 0.000 1.024 21 L CA -0.081 54.476 54.840 -0.471 0.000 0.810 21 L CB 1.330 42.679 42.059 -1.183 0.000 1.240 21 L HN 0.405 nan 8.230 nan 0.000 0.427 22 I N 5.863 126.347 120.570 -0.143 0.000 2.448 22 I HA 0.355 4.525 4.170 -0.000 0.000 0.281 22 I C -1.068 175.030 176.117 -0.031 0.000 1.027 22 I CA -0.685 60.586 61.300 -0.049 0.000 1.111 22 I CB 1.837 39.857 38.000 0.035 0.000 1.236 22 I HN 0.266 nan 8.210 nan 0.000 0.452 23 V N 5.981 125.860 119.914 -0.058 0.000 2.398 23 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 23 V C -0.522 175.569 176.094 -0.006 0.000 1.026 23 V CA -0.564 61.690 62.300 -0.077 0.000 0.868 23 V CB 1.304 33.061 31.823 -0.111 0.000 0.982 23 V HN 0.808 nan 8.190 nan 0.000 0.443 24 H N 2.611 121.672 119.070 -0.014 0.000 2.821 24 H HA 0.903 5.459 4.556 -0.000 0.000 0.373 24 H C -0.228 175.119 175.328 0.032 0.000 1.165 24 H CA -0.302 55.753 56.048 0.011 0.000 1.154 24 H CB 1.548 31.328 29.762 0.030 0.000 1.765 24 H HN 0.751 nan 8.280 nan 0.000 0.549 25 A N 1.871 124.799 122.820 0.181 0.000 2.249 25 A HA 0.422 4.742 4.320 -0.000 0.000 0.281 25 A C 0.902 178.645 177.584 0.263 0.000 1.127 25 A CA -0.697 51.442 52.037 0.170 0.000 0.833 25 A CB 0.483 19.610 19.000 0.213 0.000 1.140 25 A HN 0.905 nan 8.150 nan 0.000 0.502 26 R N -1.747 118.861 120.500 0.181 0.000 2.335 26 R HA 0.139 4.479 4.340 -0.000 0.000 0.210 26 R C -0.802 175.503 176.300 0.010 0.000 0.892 26 R CA 0.000 56.153 56.100 0.088 0.000 1.048 26 R CB 0.120 30.394 30.300 -0.043 0.000 1.067 26 R HN 0.714 nan 8.270 nan 0.000 0.524 27 Y N 1.871 122.230 120.300 0.098 0.000 2.411 27 Y HA 0.057 4.607 4.550 0.000 0.000 0.333 27 Y C 0.750 176.699 175.900 0.083 0.000 1.186 27 Y CA -0.137 58.013 58.100 0.084 0.000 1.381 27 Y CB 0.457 38.970 38.460 0.088 0.000 1.273 27 Y HN 0.101 nan 8.280 nan 0.000 0.546 28 N N 1.966 120.784 118.700 0.196 0.000 2.780 28 N HA -0.221 4.519 4.740 -0.000 0.000 0.247 28 N C 0.509 176.076 175.510 0.094 0.000 1.076 28 N CA 0.220 53.351 53.050 0.135 0.000 0.688 28 N CB -0.871 37.705 38.487 0.148 0.000 0.957 28 N HN 0.628 nan 8.380 nan 0.000 0.551 29 L N 1.034 122.295 121.223 0.064 0.000 2.265 29 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 29 L C 2.441 179.324 176.870 0.021 0.000 1.117 29 L CA 1.809 56.671 54.840 0.036 0.000 0.782 29 L CB -0.052 42.018 42.059 0.019 0.000 0.914 29 L HN 0.341 nan 8.230 nan 0.000 0.441 30 Q N -1.541 118.277 119.800 0.031 0.000 2.167 30 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 30 Q C 2.151 178.164 176.000 0.023 0.000 0.970 30 Q CA 1.446 57.262 55.803 0.023 0.000 0.855 30 Q CB -0.286 28.469 28.738 0.028 0.000 0.911 30 Q HN 0.590 nan 8.270 nan 0.000 0.438 31 A N 0.604 123.447 122.820 0.038 0.000 1.997 31 A HA 0.066 4.386 4.320 -0.000 0.000 0.212 31 A C 2.001 179.608 177.584 0.038 0.000 1.178 31 A CA 0.141 52.203 52.037 0.041 0.000 0.698 31 A CB -0.155 18.883 19.000 0.064 0.000 0.842 31 A HN 0.205 nan 8.150 nan 0.000 0.458 32 I N -0.094 120.500 120.570 0.040 0.000 2.252 32 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 32 I C 2.447 178.532 176.117 -0.053 0.000 1.102 32 I CA 1.359 62.670 61.300 0.018 0.000 1.385 32 I CB -0.367 37.648 38.000 0.026 0.000 1.064 32 I HN 0.431 nan 8.210 nan 0.000 0.414 33 E N 0.759 120.920 120.200 -0.066 0.000 2.038 33 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 33 E C -0.460 176.105 176.600 -0.058 0.000 1.000 33 E CA 1.507 57.856 56.400 -0.085 0.000 0.803 33 E CB -1.199 28.467 29.700 -0.056 0.000 0.750 33 E HN 0.426 nan 8.360 nan 0.000 0.448 34 P HA -0.170 nan 4.420 nan 0.000 0.216 34 P C 1.332 178.598 177.300 -0.057 0.000 1.150 34 P CA 0.918 63.990 63.100 -0.047 0.000 0.843 34 P CB 0.064 31.738 31.700 -0.044 0.000 0.787 35 L N -0.872 120.331 121.223 -0.034 0.000 1.994 35 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 35 L C 2.435 179.321 176.870 0.026 0.000 1.071 35 L CA 1.787 56.622 54.840 -0.008 0.000 0.745 35 L CB -1.579 40.558 42.059 0.130 0.000 0.892 35 L HN -0.137 nan 8.230 nan 0.000 0.431 36 V N -0.844 119.077 119.914 0.011 0.000 2.295 36 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 36 V C 2.592 178.685 176.094 -0.003 0.000 1.049 36 V CA 1.589 63.892 62.300 0.005 0.000 1.024 36 V CB -0.548 31.221 31.823 -0.091 0.000 0.648 36 V HN 0.322 nan 8.190 nan 0.000 0.447 37 K N 0.924 121.307 120.400 -0.028 0.000 2.001 37 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 37 K C 2.156 178.741 176.600 -0.024 0.000 1.050 37 K CA 1.867 58.139 56.287 -0.025 0.000 0.934 37 K CB -1.341 31.139 32.500 -0.034 0.000 0.718 37 K HN 0.480 nan 8.250 nan 0.000 0.443 38 G N -0.215 108.556 108.800 -0.050 0.000 2.442 38 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 38 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 38 G C 1.585 176.461 174.900 -0.040 0.000 1.141 38 G CA 1.235 46.292 45.100 -0.071 0.000 0.763 38 G HN 0.427 nan 8.290 nan 0.000 0.554 39 A N 0.106 122.922 122.820 -0.008 0.000 1.858 39 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 39 A C 2.637 180.246 177.584 0.042 0.000 1.190 39 A CA 1.952 54.015 52.037 0.043 0.000 0.617 39 A CB -0.772 18.297 19.000 0.116 0.000 0.827 39 A HN 0.260 nan 8.150 nan 0.000 0.443 40 V N -0.201 119.735 119.914 0.036 0.000 2.237 40 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 40 V C 2.518 178.633 176.094 0.035 0.000 1.046 40 V CA 2.511 64.833 62.300 0.036 0.000 1.007 40 V CB -0.946 30.894 31.823 0.029 0.000 0.638 40 V HN 0.656 nan 8.190 nan 0.000 0.445 41 E N 0.251 120.463 120.200 0.020 0.000 2.068 41 E HA -0.252 4.098 4.350 -0.000 0.000 0.207 41 E C 2.295 178.916 176.600 0.036 0.000 1.032 41 E CA 2.459 58.870 56.400 0.018 0.000 0.839 41 E CB -0.572 29.127 29.700 -0.001 0.000 0.758 41 E HN 0.624 nan 8.360 nan 0.000 0.457 42 T N 0.197 114.777 114.554 0.043 0.000 2.720 42 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 42 T C 1.867 176.674 174.700 0.179 0.000 1.037 42 T CA 1.720 63.873 62.100 0.089 0.000 1.144 42 T CB -0.213 68.704 68.868 0.081 0.000 0.864 42 T HN 0.177 nan 8.240 nan 0.000 0.444 43 M N 0.237 119.921 119.600 0.140 0.000 2.086 43 M HA -0.045 4.435 4.480 -0.000 0.000 0.261 43 M C 2.206 178.594 176.300 0.147 0.000 1.067 43 M CA 1.404 56.801 55.300 0.161 0.000 1.116 43 M CB -0.497 32.146 32.600 0.071 0.000 1.348 43 M HN 0.174 nan 8.290 nan 0.000 0.407 44 I N 0.672 121.295 120.570 0.087 0.000 2.072 44 I HA -0.257 3.913 4.170 -0.000 0.000 0.235 44 I C 2.072 178.217 176.117 0.047 0.000 1.058 44 I CA 1.945 63.281 61.300 0.060 0.000 1.320 44 I CB -1.492 36.532 38.000 0.040 0.000 1.047 44 I HN 0.379 nan 8.210 nan 0.000 0.397 45 E N 0.346 120.567 120.200 0.034 0.000 2.338 45 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 45 E C 1.737 178.321 176.600 -0.028 0.000 1.007 45 E CA 0.675 57.079 56.400 0.006 0.000 0.849 45 E CB 0.149 29.851 29.700 0.002 0.000 0.774 45 E HN 0.386 nan 8.360 nan 0.000 0.506 46 K N -0.527 119.850 120.400 -0.038 0.000 2.435 46 K HA 0.119 4.439 4.320 -0.000 0.000 0.199 46 K C 0.584 176.911 176.600 -0.454 0.000 1.153 46 K CA 0.535 56.684 56.287 -0.229 0.000 0.974 46 K CB 0.602 32.935 32.500 -0.278 0.000 0.997 46 K HN 0.176 nan 8.250 nan 0.000 0.547 47 H N 0.535 119.612 119.070 0.011 0.000 2.785 47 H HA 0.159 4.715 4.556 -0.000 0.000 0.268 47 H C -0.824 174.512 175.328 0.014 0.000 1.153 47 H CA -0.389 55.668 56.048 0.014 0.000 1.111 47 H CB 0.555 30.328 29.762 0.019 0.000 1.633 47 H HN -0.000 nan 8.280 nan 0.000 0.576 48 D N 0.207 120.650 120.400 0.073 0.000 2.772 48 D HA -0.149 4.491 4.640 -0.000 0.000 0.233 48 D C -0.453 175.886 176.300 0.065 0.000 1.143 48 D CA 0.427 54.458 54.000 0.052 0.000 0.700 48 D CB -1.671 39.150 40.800 0.034 0.000 1.076 48 D HN 0.183 nan 8.370 nan 0.000 0.430 49 V N 0.173 120.135 119.914 0.081 0.000 2.649 49 V HA 0.083 4.203 4.120 -0.000 0.000 0.292 49 V C 1.123 177.248 176.094 0.052 0.000 1.055 49 V CA -0.190 62.151 62.300 0.068 0.000 1.023 49 V CB 1.419 33.285 31.823 0.072 0.000 0.992 49 V HN -0.015 nan 8.190 nan 0.000 0.480 50 K N 3.729 124.156 120.400 0.044 0.000 2.258 50 K HA 0.286 4.606 4.320 -0.000 0.000 0.284 50 K C 1.000 177.624 176.600 0.040 0.000 1.051 50 K CA -0.342 55.967 56.287 0.037 0.000 0.923 50 K CB 1.162 33.680 32.500 0.031 0.000 1.046 50 K HN 0.568 nan 8.250 nan 0.000 0.474 51 L N 2.860 124.104 121.223 0.035 0.000 2.089 51 L HA -0.306 4.034 4.340 -0.000 0.000 0.213 51 L C 1.287 178.181 176.870 0.039 0.000 1.079 51 L CA 1.820 56.681 54.840 0.036 0.000 0.758 51 L CB 0.022 42.098 42.059 0.029 0.000 0.891 51 L HN 0.683 nan 8.230 nan 0.000 0.433 52 E N -0.630 119.590 120.200 0.035 0.000 2.268 52 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 52 E C 1.104 177.730 176.600 0.045 0.000 0.995 52 E CA 0.988 57.409 56.400 0.035 0.000 0.836 52 E CB -0.313 29.402 29.700 0.026 0.000 0.763 52 E HN 0.590 nan 8.360 nan 0.000 0.491 53 N N 0.340 119.070 118.700 0.049 0.000 2.322 53 N HA 0.175 4.915 4.740 -0.000 0.000 0.216 53 N C -0.686 174.878 175.510 0.090 0.000 1.144 53 N CA -0.050 53.037 53.050 0.063 0.000 0.830 53 N CB 0.363 38.881 38.487 0.053 0.000 1.034 53 N HN 0.078 nan 8.380 nan 0.000 0.484 54 I N 0.777 121.398 120.570 0.085 0.000 2.448 54 I HA 0.199 4.369 4.170 -0.000 0.000 0.281 54 I C -1.055 175.114 176.117 0.087 0.000 1.027 54 I CA -0.812 60.539 61.300 0.085 0.000 1.111 54 I CB 1.379 39.415 38.000 0.061 0.000 1.236 54 I HN -0.123 nan 8.210 nan 0.000 0.452 55 D N 7.287 127.753 120.400 0.110 0.000 2.210 55 D HA 0.529 5.169 4.640 -0.000 0.000 0.249 55 D C -0.177 176.142 176.300 0.033 0.000 1.062 55 D CA 0.091 54.148 54.000 0.094 0.000 0.891 55 D CB 2.194 43.099 40.800 0.175 0.000 1.186 55 D HN 0.303 nan 8.370 nan 0.000 0.432 56 I N 2.610 123.205 120.570 0.043 0.000 2.466 56 I HA 0.126 4.296 4.170 -0.000 0.000 0.279 56 I C 0.145 176.278 176.117 0.027 0.000 1.033 56 I CA -0.699 60.632 61.300 0.052 0.000 1.123 56 I CB 1.018 39.077 38.000 0.097 0.000 1.237 56 I HN 0.059 nan 8.210 nan 0.000 0.460 57 E N 4.161 124.342 120.200 -0.032 0.000 2.267 57 E HA 0.673 5.023 4.350 -0.000 0.000 0.258 57 E C -0.338 176.127 176.600 -0.226 0.000 1.074 57 E CA -0.553 55.797 56.400 -0.083 0.000 0.915 57 E CB 2.134 31.787 29.700 -0.079 0.000 1.186 57 E HN 0.531 nan 8.360 nan 0.000 0.439 58 S N -1.223 114.322 115.700 -0.259 0.000 2.570 58 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 58 S C -0.662 173.814 174.600 -0.207 0.000 1.149 58 S CA -0.686 57.249 58.200 -0.443 0.000 0.837 58 S CB 1.218 64.089 63.200 -0.548 0.000 1.124 58 S HN 0.471 nan 8.310 nan 0.000 0.465 59 V N -1.564 118.254 119.914 -0.160 0.000 3.130 59 V HA 0.706 4.826 4.120 -0.000 0.000 0.310 59 V C -2.529 173.575 176.094 0.017 0.000 1.158 59 V CA -2.344 59.930 62.300 -0.044 0.000 1.029 59 V CB 0.836 32.649 31.823 -0.016 0.000 1.057 59 V HN 0.625 nan 8.190 nan 0.000 0.436 60 P HA 0.101 nan 4.420 nan 0.000 0.213 60 P C 0.631 178.119 177.300 0.314 0.000 1.170 60 P CA 2.259 65.439 63.100 0.133 0.000 0.902 60 P CB -0.011 31.794 31.700 0.174 0.000 0.789 61 G N -3.136 105.878 108.800 0.357 0.000 2.766 61 G HA2 0.332 4.292 3.960 -0.000 0.000 0.288 61 G HA3 0.332 4.292 3.960 -0.000 0.000 0.288 61 G C 0.590 175.625 174.900 0.225 0.000 1.408 61 G CA -0.107 45.233 45.100 0.399 0.000 0.852 61 G HN -0.163 nan 8.290 nan 0.000 0.487 62 S N -0.627 115.179 115.700 0.177 0.000 2.400 62 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 62 S C 1.589 176.254 174.600 0.107 0.000 1.025 62 S CA 1.442 59.708 58.200 0.109 0.000 0.993 62 S CB -0.294 62.954 63.200 0.080 0.000 0.808 62 S HN 0.586 nan 8.310 nan 0.000 0.478 63 W N 2.354 123.655 121.300 0.002 0.000 2.342 63 W HA -0.155 4.505 4.660 0.000 0.000 0.297 63 W C 0.935 177.456 176.519 0.002 0.000 1.213 63 W CA 1.431 58.773 57.345 -0.006 0.000 1.251 63 W CB -0.160 29.305 29.460 0.009 0.000 1.136 63 W HN 0.299 nan 8.180 nan 0.000 0.526 64 E N 0.507 120.739 120.200 0.052 0.000 2.502 64 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 64 E C 1.811 178.350 176.600 -0.103 0.000 1.062 64 E CA 0.180 56.555 56.400 -0.042 0.000 0.867 64 E CB -0.517 29.228 29.700 0.075 0.000 0.888 64 E HN 0.068 nan 8.360 nan 0.000 0.510 65 L N 0.927 122.086 121.223 -0.106 0.000 1.989 65 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 65 L C -0.780 176.000 176.870 -0.150 0.000 1.071 65 L CA 2.004 56.778 54.840 -0.110 0.000 0.749 65 L CB -1.440 40.561 42.059 -0.097 0.000 0.890 65 L HN 0.130 nan 8.230 nan 0.000 0.431 66 P HA -0.182 nan 4.420 nan 0.000 0.215 66 P C 1.634 178.837 177.300 -0.162 0.000 1.157 66 P CA 1.375 64.358 63.100 -0.196 0.000 0.868 66 P CB -0.031 31.515 31.700 -0.256 0.000 0.788 67 Q N -1.102 118.591 119.800 -0.177 0.000 2.123 67 Q HA -0.046 4.294 4.340 -0.000 0.000 0.199 67 Q C 2.410 178.362 176.000 -0.080 0.000 0.966 67 Q CA 1.556 57.289 55.803 -0.116 0.000 0.845 67 Q CB -1.006 27.669 28.738 -0.105 0.000 0.907 67 Q HN 0.271 nan 8.270 nan 0.000 0.439 68 G N 1.467 110.218 108.800 -0.082 0.000 2.440 68 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 68 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 68 G C 1.463 176.321 174.900 -0.070 0.000 1.154 68 G CA 0.627 45.688 45.100 -0.065 0.000 0.767 68 G HN 0.209 nan 8.290 nan 0.000 0.552 69 I N -0.033 120.484 120.570 -0.089 0.000 2.202 69 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 69 I C 2.826 178.906 176.117 -0.061 0.000 1.091 69 I CA 1.131 62.375 61.300 -0.093 0.000 1.368 69 I CB -0.289 37.645 38.000 -0.110 0.000 1.058 69 I HN 0.119 nan 8.210 nan 0.000 0.410 70 R N 1.325 121.789 120.500 -0.060 0.000 2.105 70 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 70 R C 2.331 178.622 176.300 -0.015 0.000 1.135 70 R CA 1.726 57.803 56.100 -0.038 0.000 0.967 70 R CB -0.231 30.040 30.300 -0.049 0.000 0.861 70 R HN 0.375 nan 8.270 nan 0.000 0.442 71 A N 0.146 122.956 122.820 -0.017 0.000 1.858 71 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 71 A C 2.228 179.828 177.584 0.026 0.000 1.190 71 A CA 1.910 53.947 52.037 0.001 0.000 0.617 71 A CB -0.678 18.319 19.000 -0.004 0.000 0.827 71 A HN 0.439 nan 8.150 nan 0.000 0.443 72 S N 0.075 115.793 115.700 0.030 0.000 2.370 72 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 72 S C 1.770 176.480 174.600 0.182 0.000 1.033 72 S CA 1.404 59.661 58.200 0.095 0.000 1.011 72 S CB -0.400 62.824 63.200 0.040 0.000 0.852 72 S HN 0.455 nan 8.310 nan 0.000 0.457 73 I N 1.922 122.566 120.570 0.124 0.000 2.335 73 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 73 I C 2.550 178.723 176.117 0.093 0.000 1.129 73 I CA 1.067 62.458 61.300 0.151 0.000 1.402 73 I CB -1.684 36.358 38.000 0.069 0.000 1.069 73 I HN 0.242 nan 8.210 nan 0.000 0.424 74 A N 0.637 123.491 122.820 0.056 0.000 1.929 74 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 74 A C 2.406 180.004 177.584 0.023 0.000 1.176 74 A CA 0.697 52.751 52.037 0.029 0.000 0.628 74 A CB -0.177 18.833 19.000 0.017 0.000 0.816 74 A HN 0.240 nan 8.150 nan 0.000 0.444 75 R N 0.545 121.069 120.500 0.039 0.000 2.082 75 R HA 0.022 4.362 4.340 -0.000 0.000 0.218 75 R C 0.173 176.463 176.300 -0.016 0.000 1.171 75 R CA 0.851 56.964 56.100 0.021 0.000 0.914 75 R CB -1.081 29.245 30.300 0.043 0.000 0.806 75 R HN 0.506 nan 8.270 nan 0.000 0.453 76 N N 0.553 119.231 118.700 -0.037 0.000 2.476 76 N HA 0.145 4.885 4.740 -0.000 0.000 0.287 76 N C -0.379 174.940 175.510 -0.319 0.000 1.262 76 N CA -0.015 52.903 53.050 -0.221 0.000 0.980 76 N CB 0.448 38.703 38.487 -0.386 0.000 1.163 76 N HN 0.016 nan 8.380 nan 0.000 0.592 77 T N 0.678 114.945 114.554 -0.479 0.000 2.807 77 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 77 T C -1.009 173.374 174.700 -0.528 0.000 0.993 77 T CA -0.272 61.623 62.100 -0.341 0.000 0.970 77 T CB 0.209 68.971 68.868 -0.176 0.000 0.950 77 T HN 0.235 nan 8.240 nan 0.000 0.441 78 Y N 0.300 120.595 120.300 -0.008 0.000 2.576 78 Y HA 0.390 4.940 4.550 -0.000 0.000 0.346 78 Y C 1.095 176.990 175.900 -0.009 0.000 1.018 78 Y CA -1.181 56.914 58.100 -0.007 0.000 1.050 78 Y CB 1.502 39.956 38.460 -0.009 0.000 1.280 78 Y HN 0.573 nan 8.280 nan 0.000 0.474 79 D N 0.606 121.104 120.400 0.164 0.000 2.327 79 D HA 0.334 4.974 4.640 -0.000 0.000 0.205 79 D C 0.009 176.349 176.300 0.066 0.000 0.989 79 D CA 0.726 54.776 54.000 0.083 0.000 0.873 79 D CB 0.764 41.597 40.800 0.056 0.000 0.955 79 D HN 0.476 nan 8.370 nan 0.000 0.515 80 A N 0.447 123.312 122.820 0.076 0.000 2.608 80 A HA 0.527 4.847 4.320 -0.000 0.000 0.292 80 A C -1.634 175.936 177.584 -0.023 0.000 1.066 80 A CA -0.614 51.435 52.037 0.019 0.000 0.676 80 A CB 2.055 21.058 19.000 0.005 0.000 1.277 80 A HN -0.034 nan 8.150 nan 0.000 0.413 81 V N 1.366 121.241 119.914 -0.066 0.000 2.971 81 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 81 V C -1.631 174.399 176.094 -0.106 0.000 1.130 81 V CA -0.751 61.473 62.300 -0.128 0.000 0.964 81 V CB 1.755 33.474 31.823 -0.174 0.000 1.029 81 V HN 0.825 nan 8.190 nan 0.000 0.427 82 I N 5.338 125.845 120.570 -0.105 0.000 2.418 82 I HA 0.601 4.771 4.170 -0.000 0.000 0.287 82 I C 0.631 176.675 176.117 -0.122 0.000 1.008 82 I CA -0.578 60.660 61.300 -0.104 0.000 1.104 82 I CB 1.859 39.843 38.000 -0.027 0.000 1.264 82 I HN 0.810 nan 8.210 nan 0.000 0.438 83 G N 7.539 116.231 108.800 -0.180 0.000 2.329 83 G HA2 0.694 4.654 3.960 -0.000 0.000 0.309 83 G HA3 0.694 4.654 3.960 -0.000 0.000 0.309 83 G C -0.612 174.168 174.900 -0.199 0.000 1.110 83 G CA -0.313 44.690 45.100 -0.161 0.000 0.923 83 G HN 0.494 nan 8.290 nan 0.000 0.430 84 I N 1.941 122.463 120.570 -0.080 0.000 2.433 84 I HA 0.741 4.911 4.170 -0.000 0.000 0.292 84 I C 0.479 176.625 176.117 0.047 0.000 1.001 84 I CA -0.583 60.693 61.300 -0.039 0.000 1.119 84 I CB 2.375 40.437 38.000 0.104 0.000 1.289 84 I HN 0.648 nan 8.210 nan 0.000 0.438 85 G N 4.052 112.874 108.800 0.038 0.000 2.547 85 G HA2 0.511 4.471 3.960 -0.000 0.000 0.291 85 G HA3 0.511 4.471 3.960 -0.000 0.000 0.291 85 G C -2.011 172.948 174.900 0.098 0.000 1.471 85 G CA -0.541 44.614 45.100 0.091 0.000 0.798 85 G HN 0.524 nan 8.290 nan 0.000 0.504 86 V N 0.285 120.278 119.914 0.131 0.000 2.577 86 V HA 0.849 4.969 4.120 -0.000 0.000 0.303 86 V C -1.127 175.057 176.094 0.150 0.000 1.042 86 V CA -0.872 61.510 62.300 0.136 0.000 0.872 86 V CB 1.177 33.084 31.823 0.139 0.000 0.998 86 V HN 0.726 nan 8.190 nan 0.000 0.423 87 L N 6.879 128.209 121.223 0.177 0.000 2.322 87 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 87 L C -0.491 176.603 176.870 0.373 0.000 1.014 87 L CA -0.511 54.484 54.840 0.258 0.000 0.815 87 L CB 1.906 44.082 42.059 0.196 0.000 1.247 87 L HN 0.577 nan 8.230 nan 0.000 0.421 88 I N 3.407 124.133 120.570 0.261 0.000 2.433 88 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 88 I C 0.072 176.064 176.117 -0.208 0.000 1.001 88 I CA -1.052 60.258 61.300 0.017 0.000 1.119 88 I CB 1.785 39.791 38.000 0.010 0.000 1.289 88 I HN 0.444 nan 8.210 nan 0.000 0.438 89 K N 4.046 123.950 120.400 -0.827 0.000 2.472 89 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 89 K C 0.062 176.493 176.600 -0.282 0.000 1.028 89 K CA 0.279 56.030 56.287 -0.894 0.000 1.045 89 K CB 0.683 32.655 32.500 -0.880 0.000 0.902 89 K HN 0.896 nan 8.250 nan 0.000 0.478 90 G N 1.421 110.161 108.800 -0.101 0.000 2.990 90 G HA2 0.200 4.160 3.960 -0.000 0.000 0.208 90 G HA3 0.200 4.160 3.960 -0.000 0.000 0.208 90 G C 0.545 175.432 174.900 -0.021 0.000 1.334 90 G CA -0.394 44.688 45.100 -0.030 0.000 1.024 90 G HN 0.525 nan 8.290 nan 0.000 0.574 91 S N -0.756 114.942 115.700 -0.005 0.000 2.436 91 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 91 S C 1.580 176.190 174.600 0.017 0.000 1.014 91 S CA 1.247 59.445 58.200 -0.002 0.000 0.950 91 S CB -0.251 62.946 63.200 -0.005 0.000 0.784 91 S HN 0.951 nan 8.310 nan 0.000 0.504 92 T N -0.880 113.700 114.554 0.042 0.000 2.888 92 T HA 0.391 4.741 4.350 -0.000 0.000 0.283 92 T C 0.902 175.658 174.700 0.093 0.000 1.013 92 T CA -0.695 61.445 62.100 0.067 0.000 0.938 92 T CB 0.416 69.330 68.868 0.077 0.000 1.298 92 T HN -0.132 nan 8.240 nan 0.000 0.580 93 M N 0.026 119.691 119.600 0.108 0.000 2.561 93 M HA 0.099 4.579 4.480 -0.000 0.000 0.238 93 M C 1.714 178.050 176.300 0.060 0.000 1.131 93 M CA 0.579 55.903 55.300 0.039 0.000 1.046 93 M CB -1.721 30.924 32.600 0.074 0.000 1.532 93 M HN 0.915 nan 8.290 nan 0.000 0.497 94 H N 0.798 119.916 119.070 0.080 0.000 2.289 94 H HA -0.274 4.282 4.556 -0.000 0.000 0.294 94 H C 1.747 177.114 175.328 0.066 0.000 1.095 94 H CA 2.813 58.913 56.048 0.088 0.000 1.256 94 H CB -0.379 29.416 29.762 0.055 0.000 1.359 94 H HN 0.309 nan 8.280 nan 0.000 0.487 95 F N 1.463 121.396 119.950 -0.029 0.000 2.063 95 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 95 F C 2.210 177.911 175.800 -0.166 0.000 1.109 95 F CA 2.315 60.259 58.000 -0.093 0.000 1.212 95 F CB -0.489 38.491 39.000 -0.034 0.000 0.973 95 F HN 0.279 nan 8.300 nan 0.000 0.480 96 E N -0.558 119.496 120.200 -0.243 0.000 2.038 96 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 96 E C 2.032 178.364 176.600 -0.448 0.000 1.000 96 E CA 2.248 58.386 56.400 -0.438 0.000 0.803 96 E CB -0.708 28.721 29.700 -0.453 0.000 0.750 96 E HN 0.574 nan 8.360 nan 0.000 0.448 97 Y N -0.050 120.158 120.300 -0.153 0.000 2.263 97 Y HA -0.106 4.444 4.550 -0.000 0.000 0.292 97 Y C 2.059 177.869 175.900 -0.151 0.000 1.130 97 Y CA 0.402 58.423 58.100 -0.131 0.000 1.179 97 Y CB -0.327 38.077 38.460 -0.094 0.000 0.998 97 Y HN 0.063 nan 8.280 nan 0.000 0.532 98 I N -0.884 119.604 120.570 -0.136 0.000 2.252 98 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 98 I C 2.305 178.357 176.117 -0.107 0.000 1.102 98 I CA 1.130 62.371 61.300 -0.098 0.000 1.385 98 I CB -1.611 36.202 38.000 -0.312 0.000 1.064 98 I HN 0.090 nan 8.210 nan 0.000 0.414 99 S N 0.421 115.942 115.700 -0.298 0.000 2.359 99 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 99 S C 1.978 176.476 174.600 -0.170 0.000 1.035 99 S CA 1.749 59.758 58.200 -0.319 0.000 1.018 99 S CB -0.299 62.531 63.200 -0.617 0.000 0.876 99 S HN 0.522 nan 8.310 nan 0.000 0.448 100 E N 1.004 121.122 120.200 -0.136 0.000 2.077 100 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 100 E C 2.132 178.733 176.600 0.003 0.000 0.989 100 E CA 1.044 57.415 56.400 -0.048 0.000 0.800 100 E CB -0.255 29.434 29.700 -0.017 0.000 0.746 100 E HN 0.471 nan 8.360 nan 0.000 0.452 101 A N 0.457 123.291 122.820 0.024 0.000 1.898 101 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 101 A C 2.400 179.971 177.584 -0.021 0.000 1.181 101 A CA 1.388 53.445 52.037 0.035 0.000 0.620 101 A CB -0.606 18.496 19.000 0.169 0.000 0.819 101 A HN 0.227 nan 8.150 nan 0.000 0.442 102 V N -0.342 119.543 119.914 -0.047 0.000 2.358 102 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 102 V C 2.577 178.617 176.094 -0.089 0.000 1.047 102 V CA 1.936 64.168 62.300 -0.113 0.000 1.035 102 V CB -0.737 31.033 31.823 -0.089 0.000 0.658 102 V HN 0.365 nan 8.190 nan 0.000 0.452 103 V N 0.059 119.936 119.914 -0.061 0.000 2.343 103 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 103 V C 2.501 178.575 176.094 -0.034 0.000 1.051 103 V CA 2.385 64.649 62.300 -0.060 0.000 1.036 103 V CB -0.965 30.827 31.823 -0.052 0.000 0.654 103 V HN 0.699 nan 8.190 nan 0.000 0.451 104 H N 0.827 119.846 119.070 -0.084 0.000 2.387 104 H HA -0.113 4.443 4.556 0.000 0.000 0.299 104 H C 2.246 177.520 175.328 -0.090 0.000 1.090 104 H CA 1.941 57.946 56.048 -0.072 0.000 1.332 104 H CB -0.284 29.446 29.762 -0.053 0.000 1.386 104 H HN 0.417 nan 8.280 nan 0.000 0.516 105 G N 0.864 109.688 108.800 0.040 0.000 2.408 105 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 105 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 105 G C 2.090 176.913 174.900 -0.128 0.000 1.150 105 G CA 0.524 45.594 45.100 -0.050 0.000 0.776 105 G HN 0.376 nan 8.290 nan 0.000 0.542 106 L N -0.431 120.710 121.223 -0.136 0.000 2.093 106 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 106 L C 2.779 179.564 176.870 -0.141 0.000 1.085 106 L CA 1.177 55.933 54.840 -0.140 0.000 0.755 106 L CB -0.314 41.659 42.059 -0.143 0.000 0.904 106 L HN 0.267 nan 8.230 nan 0.000 0.435 107 M N 0.123 119.626 119.600 -0.162 0.000 2.117 107 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 107 M C 2.353 178.543 176.300 -0.184 0.000 1.065 107 M CA 1.757 56.953 55.300 -0.173 0.000 1.114 107 M CB -0.453 32.021 32.600 -0.209 0.000 1.361 107 M HN 0.023 nan 8.290 nan 0.000 0.408 108 R N -0.647 119.715 120.500 -0.229 0.000 2.066 108 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 108 R C 1.869 178.101 176.300 -0.113 0.000 1.131 108 R CA 1.958 57.949 56.100 -0.181 0.000 0.955 108 R CB -0.580 29.621 30.300 -0.165 0.000 0.851 108 R HN 0.356 nan 8.270 nan 0.000 0.432 109 V N 0.800 120.650 119.914 -0.106 0.000 2.332 109 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 109 V C 2.431 178.482 176.094 -0.072 0.000 1.055 109 V CA 2.137 64.388 62.300 -0.083 0.000 1.038 109 V CB -0.980 30.789 31.823 -0.090 0.000 0.651 109 V HN 0.706 nan 8.190 nan 0.000 0.450 110 G N -0.422 108.328 108.800 -0.082 0.000 2.433 110 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 110 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 110 G C 1.564 176.430 174.900 -0.056 0.000 1.186 110 G CA 0.940 46.000 45.100 -0.067 0.000 0.779 110 G HN 0.469 nan 8.290 nan 0.000 0.543 111 L N 0.338 121.521 121.223 -0.067 0.000 2.141 111 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 111 L C 2.429 179.272 176.870 -0.044 0.000 1.094 111 L CA 0.916 55.723 54.840 -0.056 0.000 0.763 111 L CB -0.310 41.709 42.059 -0.068 0.000 0.908 111 L HN 0.102 nan 8.230 nan 0.000 0.437 112 D N -0.481 119.891 120.400 -0.047 0.000 2.123 112 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 112 D C 2.398 178.683 176.300 -0.025 0.000 0.976 112 D CA 1.723 55.702 54.000 -0.034 0.000 0.831 112 D CB -0.005 40.774 40.800 -0.035 0.000 0.974 112 D HN 0.300 nan 8.370 nan 0.000 0.469 113 S N -1.230 114.455 115.700 -0.025 0.000 2.446 113 S HA 0.197 4.667 4.470 -0.000 0.000 0.225 113 S C 1.873 176.467 174.600 -0.010 0.000 1.016 113 S CA 0.994 59.185 58.200 -0.014 0.000 0.943 113 S CB 0.412 63.605 63.200 -0.010 0.000 0.786 113 S HN 0.316 nan 8.310 nan 0.000 0.508 114 G N 0.354 109.144 108.800 -0.016 0.000 2.176 114 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 114 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 114 G C 0.031 174.927 174.900 -0.007 0.000 0.979 114 G CA 0.094 45.187 45.100 -0.012 0.000 0.641 114 G HN 0.779 nan 8.290 nan 0.000 0.530 115 V N 1.854 121.764 119.914 -0.005 0.000 2.432 115 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 115 V C -1.680 174.406 176.094 -0.014 0.000 1.043 115 V CA -1.666 60.636 62.300 0.004 0.000 0.925 115 V CB 1.515 33.351 31.823 0.022 0.000 0.985 115 V HN 0.091 nan 8.190 nan 0.000 0.466 116 P HA 0.145 nan 4.420 nan 0.000 0.267 116 P C -0.753 176.522 177.300 -0.042 0.000 1.209 116 P CA 0.144 63.229 63.100 -0.026 0.000 0.763 116 P CB 0.526 32.217 31.700 -0.016 0.000 0.816 117 V N 6.258 126.136 119.914 -0.061 0.000 2.378 117 V HA 0.245 4.365 4.120 -0.000 0.000 0.288 117 V C 0.270 176.303 176.094 -0.102 0.000 1.016 117 V CA -0.582 61.666 62.300 -0.087 0.000 0.840 117 V CB 1.262 33.026 31.823 -0.100 0.000 0.994 117 V HN 0.361 nan 8.190 nan 0.000 0.431 118 I N 5.274 125.775 120.570 -0.116 0.000 2.395 118 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 118 I C -0.071 175.881 176.117 -0.275 0.000 1.023 118 I CA -0.338 60.873 61.300 -0.147 0.000 1.350 118 I CB 1.391 39.336 38.000 -0.092 0.000 1.409 118 I HN 0.480 nan 8.210 nan 0.000 0.507 119 L N 6.981 128.016 121.223 -0.313 0.000 2.385 119 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 119 L C 0.856 177.213 176.870 -0.855 0.000 1.106 119 L CA 0.548 55.141 54.840 -0.411 0.000 0.856 119 L CB 0.298 42.206 42.059 -0.252 0.000 1.186 119 L HN 0.697 nan 8.230 nan 0.000 0.453 120 G N 6.283 114.488 108.800 -0.992 0.000 4.222 120 G HA2 0.219 4.179 3.960 -0.000 0.000 0.301 120 G HA3 0.219 4.179 3.960 -0.000 0.000 0.301 120 G C -0.260 174.127 174.900 -0.855 0.000 1.171 120 G CA -0.330 43.640 45.100 -1.884 0.000 0.937 120 G HN 0.497 nan 8.290 nan 0.000 0.557 121 L N 1.360 122.309 121.223 -0.457 0.000 2.264 121 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 121 L C -0.529 176.326 176.870 -0.026 0.000 1.044 121 L CA -0.624 54.118 54.840 -0.163 0.000 0.807 121 L CB 1.474 43.453 42.059 -0.134 0.000 1.192 121 L HN -0.018 nan 8.230 nan 0.000 0.425 122 L N 4.146 125.411 121.223 0.070 0.000 2.282 122 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 122 L C 0.158 177.105 176.870 0.128 0.000 1.033 122 L CA -0.478 54.431 54.840 0.116 0.000 0.807 122 L CB 1.740 43.885 42.059 0.142 0.000 1.209 122 L HN 0.580 nan 8.230 nan 0.000 0.423 123 T N 0.648 115.291 114.554 0.148 0.000 3.154 123 T HA 0.508 4.858 4.350 -0.000 0.000 0.381 123 T C -0.227 174.668 174.700 0.324 0.000 1.368 123 T CA -0.686 61.582 62.100 0.280 0.000 1.155 123 T CB 0.550 69.505 68.868 0.144 0.000 1.120 123 T HN 0.314 nan 8.240 nan 0.000 0.570 124 V N 1.518 121.572 119.914 0.234 0.000 3.093 124 V HA 0.578 4.698 4.120 -0.000 0.000 0.320 124 V C 0.814 176.821 176.094 -0.144 0.000 1.093 124 V CA -1.192 61.146 62.300 0.063 0.000 1.016 124 V CB 1.284 33.135 31.823 0.046 0.000 1.096 124 V HN 0.461 nan 8.190 nan 0.000 0.452 125 L N 1.577 122.715 121.223 -0.141 0.000 2.307 125 L HA 0.271 4.611 4.340 -0.000 0.000 0.211 125 L C 0.612 177.382 176.870 -0.167 0.000 1.099 125 L CA 1.344 56.054 54.840 -0.217 0.000 0.816 125 L CB -1.396 40.582 42.059 -0.135 0.000 0.952 125 L HN 1.122 nan 8.230 nan 0.000 0.455 126 N N -3.833 114.811 118.700 -0.093 0.000 2.927 126 N HA 0.073 4.813 4.740 -0.000 0.000 0.248 126 N C 0.398 175.898 175.510 -0.018 0.000 1.443 126 N CA -0.605 52.410 53.050 -0.059 0.000 0.870 126 N CB 0.723 39.179 38.487 -0.051 0.000 1.444 126 N HN -0.310 nan 8.380 nan 0.000 0.519 127 E N 0.252 120.450 120.200 -0.002 0.000 2.130 127 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 127 E C 0.631 177.250 176.600 0.032 0.000 0.998 127 E CA 1.655 58.069 56.400 0.023 0.000 0.806 127 E CB -0.078 29.637 29.700 0.024 0.000 0.738 127 E HN 0.690 nan 8.360 nan 0.000 0.459 128 E N 0.580 120.792 120.200 0.019 0.000 2.058 128 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 128 E C 2.182 178.816 176.600 0.056 0.000 0.997 128 E CA 1.274 57.692 56.400 0.030 0.000 0.801 128 E CB -0.267 29.432 29.700 -0.002 0.000 0.746 128 E HN 0.332 nan 8.360 nan 0.000 0.450 129 Q N -0.037 119.781 119.800 0.031 0.000 2.181 129 Q HA -0.152 4.188 4.340 -0.000 0.000 0.205 129 Q C 2.209 178.270 176.000 0.101 0.000 0.980 129 Q CA 1.328 57.165 55.803 0.058 0.000 0.862 129 Q CB -0.224 28.528 28.738 0.022 0.000 0.905 129 Q HN 0.329 nan 8.270 nan 0.000 0.429 130 A N 0.951 123.816 122.820 0.075 0.000 1.872 130 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 130 A C 2.087 179.716 177.584 0.075 0.000 1.187 130 A CA 0.861 52.942 52.037 0.073 0.000 0.614 130 A CB -0.620 18.423 19.000 0.072 0.000 0.826 130 A HN 0.258 nan 8.150 nan 0.000 0.442 131 L N -2.042 119.231 121.223 0.083 0.000 2.079 131 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 131 L C 2.594 179.523 176.870 0.098 0.000 1.081 131 L CA 1.759 56.645 54.840 0.075 0.000 0.752 131 L CB -0.672 41.432 42.059 0.074 0.000 0.896 131 L HN 0.562 nan 8.230 nan 0.000 0.433 132 Y N 1.129 121.434 120.300 0.009 0.000 2.207 132 Y HA -0.225 4.325 4.550 0.000 0.000 0.287 132 Y C 2.509 178.432 175.900 0.038 0.000 1.156 132 Y CA 1.538 59.652 58.100 0.023 0.000 1.182 132 Y CB -0.110 38.366 38.460 0.027 0.000 0.979 132 Y HN 0.007 nan 8.280 nan 0.000 0.521 133 R N -0.615 119.920 120.500 0.057 0.000 2.313 133 R HA 0.196 4.536 4.340 -0.000 0.000 0.199 133 R C 1.528 177.797 176.300 -0.051 0.000 0.958 133 R CA 0.509 56.579 56.100 -0.049 0.000 1.047 133 R CB 0.005 30.130 30.300 -0.291 0.000 0.955 133 R HN 0.269 nan 8.270 nan 0.000 0.481 134 A N -0.095 122.688 122.820 -0.062 0.000 2.387 134 A HA 0.366 4.686 4.320 -0.000 0.000 0.234 134 A C 1.315 178.825 177.584 -0.123 0.000 1.253 134 A CA 0.449 52.434 52.037 -0.088 0.000 0.894 134 A CB 0.185 19.165 19.000 -0.033 0.000 0.963 134 A HN 0.355 nan 8.150 nan 0.000 0.508 135 G N -1.445 107.261 108.800 -0.157 0.000 2.217 135 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 135 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 135 G C 0.027 174.857 174.900 -0.116 0.000 0.990 135 G CA 0.277 45.276 45.100 -0.167 0.000 0.627 135 G HN 0.340 nan 8.290 nan 0.000 0.522 136 L N 0.752 121.933 121.223 -0.069 0.000 2.475 136 L HA 0.512 4.852 4.340 -0.000 0.000 0.253 136 L C 1.175 178.062 176.870 0.028 0.000 1.198 136 L CA 0.156 54.987 54.840 -0.015 0.000 0.814 136 L CB 0.164 42.232 42.059 0.015 0.000 1.134 136 L HN 0.287 nan 8.230 nan 0.000 0.478 137 N N 1.456 120.194 118.700 0.063 0.000 2.716 137 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 137 N C 0.925 176.537 175.510 0.170 0.000 1.033 137 N CA 1.105 54.227 53.050 0.121 0.000 0.727 137 N CB -1.317 37.271 38.487 0.169 0.000 0.950 137 N HN 1.042 nan 8.380 nan 0.000 0.541 138 G N -2.757 106.083 108.800 0.066 0.000 2.159 138 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.256 138 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.256 138 G C 0.525 175.363 174.900 -0.102 0.000 0.977 138 G CA 0.734 45.867 45.100 0.055 0.000 0.652 138 G HN 0.916 nan 8.290 nan 0.000 0.531 139 G N -1.032 107.516 108.800 -0.420 0.000 2.547 139 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 139 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 139 G C -0.411 174.245 174.900 -0.406 0.000 1.211 139 G CA -0.006 44.476 45.100 -1.030 0.000 0.950 139 G HN 0.878 nan 8.290 nan 0.000 0.504 140 H N 0.136 118.950 119.070 -0.426 0.000 2.489 140 H HA 0.318 4.874 4.556 -0.000 0.000 0.322 140 H C 0.123 175.314 175.328 -0.228 0.000 1.091 140 H CA -0.837 55.041 56.048 -0.283 0.000 1.291 140 H CB 0.931 30.514 29.762 -0.298 0.000 1.436 140 H HN 0.331 nan 8.280 nan 0.000 0.480 141 N N 3.269 121.552 118.700 -0.696 0.000 2.431 141 N HA -0.046 4.694 4.740 -0.000 0.000 0.265 141 N C -0.018 174.903 175.510 -0.983 0.000 1.184 141 N CA 0.241 52.928 53.050 -0.606 0.000 0.943 141 N CB 0.196 38.450 38.487 -0.389 0.000 1.080 141 N HN 0.700 nan 8.380 nan 0.000 0.477 142 H N 1.594 120.131 119.070 -0.887 0.000 2.547 142 H HA 0.119 4.675 4.556 -0.000 0.000 0.272 142 H C 1.764 176.162 175.328 -1.549 0.000 0.989 142 H CA 0.945 56.345 56.048 -1.079 0.000 1.214 142 H CB 0.181 29.392 29.762 -0.917 0.000 1.389 142 H HN 0.715 nan 8.280 nan 0.000 0.577 143 G N 0.279 108.478 108.800 -1.001 0.000 2.422 143 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 143 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 143 G C 1.418 176.117 174.900 -0.334 0.000 1.140 143 G CA 0.740 45.474 45.100 -0.611 0.000 0.775 143 G HN 0.470 nan 8.290 nan 0.000 0.545 144 N N 0.835 119.326 118.700 -0.349 0.000 2.084 144 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 144 N C 1.550 176.990 175.510 -0.116 0.000 1.030 144 N CA 1.148 54.097 53.050 -0.169 0.000 0.849 144 N CB -0.116 38.285 38.487 -0.143 0.000 1.012 144 N HN 0.165 nan 8.380 nan 0.000 0.423 145 D N 0.443 120.713 120.400 -0.217 0.000 2.117 145 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 145 D C 1.665 178.004 176.300 0.064 0.000 0.987 145 D CA 0.867 54.820 54.000 -0.079 0.000 0.829 145 D CB -0.304 40.432 40.800 -0.106 0.000 0.961 145 D HN 0.436 nan 8.370 nan 0.000 0.460 146 W N 1.450 122.754 121.300 0.008 0.000 2.402 146 W HA 0.065 4.725 4.660 -0.000 0.000 0.286 146 W C 2.504 179.004 176.519 -0.032 0.000 1.221 146 W CA 0.716 58.059 57.345 -0.004 0.000 1.257 146 W CB -1.466 27.996 29.460 0.004 0.000 1.120 146 W HN 0.010 nan 8.180 nan 0.000 0.551 147 G N 0.193 109.086 108.800 0.154 0.000 2.421 147 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 147 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 147 G C 1.719 176.574 174.900 -0.075 0.000 1.171 147 G CA 1.469 46.598 45.100 0.049 0.000 0.775 147 G HN 0.224 nan 8.290 nan 0.000 0.543 148 S N 1.024 116.672 115.700 -0.087 0.000 2.402 148 S HA 0.058 4.528 4.470 -0.000 0.000 0.229 148 S C 2.716 177.229 174.600 -0.145 0.000 1.021 148 S CA 1.046 59.096 58.200 -0.250 0.000 0.974 148 S CB -0.243 62.952 63.200 -0.009 0.000 0.800 148 S HN 0.575 nan 8.310 nan 0.000 0.484 149 A N 1.627 124.441 122.820 -0.009 0.000 1.930 149 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 149 A C 2.342 179.920 177.584 -0.010 0.000 1.175 149 A CA 1.494 53.544 52.037 0.021 0.000 0.627 149 A CB -1.015 18.042 19.000 0.095 0.000 0.815 149 A HN 0.491 nan 8.150 nan 0.000 0.443 150 A N -0.354 122.460 122.820 -0.011 0.000 1.858 150 A HA -0.044 4.275 4.320 -0.000 0.000 0.216 150 A C 2.232 179.787 177.584 -0.048 0.000 1.190 150 A CA 1.899 53.923 52.037 -0.021 0.000 0.617 150 A CB -1.115 17.880 19.000 -0.007 0.000 0.827 150 A HN 0.400 nan 8.150 nan 0.000 0.443 151 V N 0.099 119.946 119.914 -0.112 0.000 2.287 151 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 151 V C 2.576 178.629 176.094 -0.068 0.000 1.053 151 V CA 2.480 64.707 62.300 -0.122 0.000 1.027 151 V CB -0.768 30.870 31.823 -0.309 0.000 0.646 151 V HN 0.762 nan 8.190 nan 0.000 0.447 152 E N -0.626 119.530 120.200 -0.074 0.000 2.051 152 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 152 E C 2.287 178.883 176.600 -0.006 0.000 0.991 152 E CA 1.420 57.809 56.400 -0.019 0.000 0.799 152 E CB -0.057 29.640 29.700 -0.006 0.000 0.748 152 E HN 0.367 nan 8.360 nan 0.000 0.449 153 M N -0.127 119.467 119.600 -0.009 0.000 2.229 153 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 153 M C 2.342 178.642 176.300 0.000 0.000 1.063 153 M CA 1.308 56.606 55.300 -0.003 0.000 1.114 153 M CB -1.226 31.370 32.600 -0.006 0.000 1.387 153 M HN 0.219 nan 8.290 nan 0.000 0.420 154 G N 0.383 109.183 108.800 -0.000 0.000 2.421 154 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 154 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 154 G C 1.691 176.599 174.900 0.012 0.000 1.171 154 G CA 0.480 45.586 45.100 0.010 0.000 0.775 154 G HN 0.405 nan 8.290 nan 0.000 0.543 155 L N 0.023 121.253 121.223 0.012 0.000 2.027 155 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 155 L C 2.864 179.742 176.870 0.013 0.000 1.074 155 L CA 1.239 56.089 54.840 0.016 0.000 0.745 155 L CB -0.357 41.715 42.059 0.022 0.000 0.898 155 L HN 0.149 nan 8.230 nan 0.000 0.433 156 K N 0.296 120.703 120.400 0.011 0.000 2.360 156 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 156 K C 1.888 178.492 176.600 0.007 0.000 1.046 156 K CA 1.081 57.373 56.287 0.009 0.000 0.945 156 K CB -0.157 32.348 32.500 0.008 0.000 0.750 156 K HN 0.290 nan 8.250 nan 0.000 0.464 157 A N 0.556 123.380 122.820 0.007 0.000 2.238 157 A HA 0.074 4.394 4.320 -0.000 0.000 0.208 157 A C 0.554 178.142 177.584 0.006 0.000 1.177 157 A CA 0.462 52.503 52.037 0.006 0.000 0.804 157 A CB 0.062 19.066 19.000 0.007 0.000 0.823 157 A HN 0.005 nan 8.150 nan 0.000 0.482 158 L N 0.000 121.228 121.223 0.008 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.007 0.000 0.813 158 L CB 0.000 42.064 42.059 0.009 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502