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 2xoe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVAYDSMTG NVKRFIHKLN MPAVQIGEDL VIDEDFILIT YTTGFGNVPE DATA SEQUENCE RVLEFLERNN EKLKGVSASG NRNWGDMFGA SADKISAKYE VPIVSKFELS DATA SEQUENCE GTNNDVEYFK ERVREIATH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.109 0.000 1.140 1 M CA 0.000 55.340 55.300 0.068 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 L N 3.703 125.009 121.223 0.138 0.000 2.380 2 L HA 0.587 4.535 4.340 -0.653 0.000 0.273 2 L C -1.322 175.691 176.870 0.239 0.000 1.138 2 L CA 0.130 55.066 54.840 0.160 0.000 0.832 2 L CB 1.301 43.455 42.059 0.159 0.000 1.124 2 L HN 0.456 nan 8.230 nan 0.000 0.454 3 V N 5.768 125.817 119.914 0.225 0.000 2.370 3 V HA 0.706 4.434 4.120 -0.653 0.000 0.283 3 V C 0.392 176.643 176.094 0.263 0.000 1.023 3 V CA -0.439 62.038 62.300 0.294 0.000 0.857 3 V CB 0.827 32.813 31.823 0.271 0.000 0.985 3 V HN 1.002 nan 8.190 nan 0.000 0.443 4 A N 5.667 128.654 122.820 0.279 0.000 2.306 4 A HA 0.897 4.825 4.320 -0.653 0.000 0.314 4 A C -0.838 176.840 177.584 0.157 0.000 1.164 4 A CA -0.381 51.693 52.037 0.062 0.000 0.822 4 A CB 0.685 19.566 19.000 -0.198 0.000 1.130 4 A HN 1.121 nan 8.150 nan 0.000 0.496 5 Y N -0.436 119.808 120.300 -0.093 0.000 2.615 5 Y HA 0.823 4.977 4.550 -0.661 0.000 0.341 5 Y C -1.234 174.628 175.900 -0.064 0.000 1.089 5 Y CA -1.512 56.571 58.100 -0.028 0.000 1.049 5 Y CB 1.387 39.872 38.460 0.043 0.000 1.296 5 Y HN 0.513 nan 8.280 nan 0.000 0.470 6 D N 0.236 120.715 120.400 0.133 0.000 2.645 6 D HA 0.605 4.853 4.640 -0.653 0.000 0.228 6 D C -1.667 174.868 176.300 0.392 0.000 1.148 6 D CA -0.222 53.831 54.000 0.088 0.000 0.860 6 D CB 2.573 43.398 40.800 0.042 0.000 1.548 6 D HN 0.689 nan 8.370 nan 0.000 0.460 7 S N 2.019 117.899 115.700 0.301 0.000 2.566 7 S HA 0.339 4.417 4.470 -0.653 0.000 0.273 7 S C 0.177 174.744 174.600 -0.056 0.000 1.157 7 S CA -0.524 57.762 58.200 0.143 0.000 0.938 7 S CB 1.140 64.472 63.200 0.220 0.000 1.087 7 S HN 0.577 nan 8.310 nan 0.000 0.474 8 M N 4.063 123.403 119.600 -0.433 0.000 2.556 8 M HA 0.175 4.263 4.480 -0.653 0.000 0.264 8 M C 1.458 177.642 176.300 -0.194 0.000 1.163 8 M CA 1.715 56.852 55.300 -0.272 0.000 1.186 8 M CB 0.131 32.528 32.600 -0.339 0.000 1.321 8 M HN 0.692 nan 8.290 nan 0.000 0.485 9 T N -3.575 110.832 114.554 -0.245 0.000 3.085 9 T HA 0.538 4.496 4.350 -0.653 0.000 0.264 9 T C 1.187 175.837 174.700 -0.083 0.000 1.019 9 T CA 0.285 62.303 62.100 -0.136 0.000 0.910 9 T CB 0.554 69.346 68.868 -0.128 0.000 1.059 9 T HN 0.661 nan 8.240 nan 0.000 0.542 10 G N 1.779 110.538 108.800 -0.069 0.000 2.201 10 G HA2 -0.282 3.286 3.960 -0.653 0.000 0.212 10 G HA3 -0.282 3.286 3.960 -0.653 0.000 0.212 10 G C 0.938 175.849 174.900 0.017 0.000 0.994 10 G CA 0.152 45.245 45.100 -0.010 0.000 0.644 10 G HN 0.436 nan 8.290 nan 0.000 0.508 11 N N 0.595 119.301 118.700 0.009 0.000 2.106 11 N HA -0.023 4.325 4.740 -0.653 0.000 0.188 11 N C 2.329 177.933 175.510 0.155 0.000 1.029 11 N CA 1.733 54.828 53.050 0.075 0.000 0.848 11 N CB -0.478 38.051 38.487 0.070 0.000 1.007 11 N HN 0.380 nan 8.380 nan 0.000 0.423 12 V N 1.590 121.595 119.914 0.152 0.000 2.427 12 V HA -0.167 3.561 4.120 -0.653 0.000 0.248 12 V C 2.428 178.592 176.094 0.116 0.000 1.051 12 V CA 1.303 63.739 62.300 0.226 0.000 1.048 12 V CB -0.438 31.543 31.823 0.262 0.000 0.666 12 V HN 0.323 nan 8.190 nan 0.000 0.456 13 K N 0.366 120.821 120.400 0.091 0.000 2.063 13 K HA -0.248 3.680 4.320 -0.653 0.000 0.208 13 K C 2.396 179.046 176.600 0.083 0.000 1.048 13 K CA 1.831 58.128 56.287 0.017 0.000 0.928 13 K CB -0.180 32.421 32.500 0.169 0.000 0.713 13 K HN 0.326 nan 8.250 nan 0.000 0.442 14 R N -0.317 120.224 120.500 0.070 0.000 2.081 14 R HA -0.175 3.774 4.340 -0.653 0.000 0.235 14 R C 2.214 178.546 176.300 0.053 0.000 1.131 14 R CA 1.704 57.833 56.100 0.048 0.000 0.960 14 R CB -0.433 29.891 30.300 0.040 0.000 0.856 14 R HN 0.257 nan 8.270 nan 0.000 0.436 15 F N 1.228 121.130 119.950 -0.079 0.000 2.126 15 F HA -0.223 3.924 4.527 -0.633 0.000 0.299 15 F C 1.969 177.612 175.800 -0.262 0.000 1.096 15 F CA 1.345 59.224 58.000 -0.202 0.000 1.255 15 F CB -0.136 38.711 39.000 -0.254 0.000 0.997 15 F HN -0.000 nan 8.300 nan 0.000 0.479 16 I N 0.100 120.544 120.570 -0.210 0.000 2.208 16 I HA -0.328 3.450 4.170 -0.653 0.000 0.245 16 I C 2.204 178.066 176.117 -0.426 0.000 1.097 16 I CA 1.772 62.818 61.300 -0.422 0.000 1.363 16 I CB -1.611 35.954 38.000 -0.726 0.000 1.051 16 I HN 0.234 nan 8.210 nan 0.000 0.413 17 H N 0.570 119.470 119.070 -0.284 0.000 2.521 17 H HA -0.052 4.111 4.556 -0.656 0.000 0.286 17 H C 1.957 177.154 175.328 -0.218 0.000 1.034 17 H CA 0.842 56.768 56.048 -0.204 0.000 1.278 17 H CB -0.074 29.605 29.762 -0.137 0.000 1.386 17 H HN 0.286 nan 8.280 nan 0.000 0.567 18 K N -0.064 120.203 120.400 -0.221 0.000 2.365 18 K HA 0.053 3.981 4.320 -0.653 0.000 0.197 18 K C 1.463 177.873 176.600 -0.316 0.000 1.042 18 K CA 0.384 56.511 56.287 -0.267 0.000 0.987 18 K CB 0.335 32.622 32.500 -0.356 0.000 0.779 18 K HN 0.255 nan 8.250 nan 0.000 0.484 19 L N 0.625 121.610 121.223 -0.396 0.000 2.209 19 L HA -0.030 3.918 4.340 -0.653 0.000 0.207 19 L C 0.216 176.986 176.870 -0.167 0.000 1.094 19 L CA 0.265 54.917 54.840 -0.314 0.000 0.790 19 L CB -0.263 41.590 42.059 -0.343 0.000 0.932 19 L HN 0.300 nan 8.230 nan 0.000 0.447 20 N N 0.296 118.897 118.700 -0.164 0.000 2.725 20 N HA -0.184 4.164 4.740 -0.653 0.000 0.249 20 N C -0.185 175.283 175.510 -0.069 0.000 1.103 20 N CA 1.087 54.075 53.050 -0.104 0.000 0.707 20 N CB -0.983 37.460 38.487 -0.073 0.000 1.043 20 N HN 0.354 nan 8.380 nan 0.000 0.553 21 M N 0.035 119.593 119.600 -0.070 0.000 2.598 21 M HA 0.405 4.493 4.480 -0.653 0.000 0.317 21 M C -2.044 174.246 176.300 -0.016 0.000 1.201 21 M CA -1.673 53.619 55.300 -0.012 0.000 0.971 21 M CB 1.060 33.690 32.600 0.049 0.000 1.657 21 M HN -0.245 nan 8.290 nan 0.000 0.470 22 P HA 0.229 nan 4.420 nan 0.000 0.265 22 P C -1.530 175.796 177.300 0.042 0.000 1.193 22 P CA 0.001 63.113 63.100 0.021 0.000 0.765 22 P CB 0.431 32.153 31.700 0.037 0.000 0.823 23 A N 2.339 125.182 122.820 0.038 0.000 2.594 23 A HA 0.686 4.614 4.320 -0.653 0.000 0.295 23 A C -1.556 176.101 177.584 0.121 0.000 1.071 23 A CA -0.647 51.450 52.037 0.100 0.000 0.685 23 A CB 1.822 20.846 19.000 0.040 0.000 1.285 23 A HN 0.429 nan 8.150 nan 0.000 0.405 24 V N 1.472 121.466 119.914 0.134 0.000 2.733 24 V HA 0.635 4.363 4.120 -0.653 0.000 0.306 24 V C -0.748 175.168 176.094 -0.296 0.000 1.084 24 V CA -0.415 61.870 62.300 -0.026 0.000 0.905 24 V CB 1.918 33.691 31.823 -0.084 0.000 1.010 24 V HN 1.294 nan 8.190 nan 0.000 0.424 25 Q N 5.413 124.915 119.800 -0.496 0.000 2.286 25 Q HA 0.495 4.443 4.340 -0.653 0.000 0.257 25 Q C -0.531 175.119 176.000 -0.584 0.000 0.941 25 Q CA 0.180 55.407 55.803 -0.959 0.000 0.912 25 Q CB 1.099 29.413 28.738 -0.706 0.000 1.192 25 Q HN 0.720 nan 8.270 nan 0.000 0.410 26 I N 3.299 123.478 120.570 -0.652 0.000 2.752 26 I HA 0.338 4.116 4.170 -0.653 0.000 0.287 26 I C 0.810 176.719 176.117 -0.347 0.000 1.188 26 I CA 0.910 61.831 61.300 -0.632 0.000 1.427 26 I CB 0.667 38.192 38.000 -0.792 0.000 1.365 26 I HN 0.813 nan 8.210 nan 0.000 0.585 27 G N 3.314 111.983 108.800 -0.219 0.000 2.725 27 G HA2 0.343 3.911 3.960 -0.653 0.000 0.288 27 G HA3 0.343 3.911 3.960 -0.653 0.000 0.288 27 G C 0.075 174.973 174.900 -0.004 0.000 1.399 27 G CA -0.426 44.616 45.100 -0.096 0.000 0.859 27 G HN 0.653 nan 8.290 nan 0.000 0.479 28 E N -0.285 119.920 120.200 0.008 0.000 2.160 28 E HA -0.133 3.825 4.350 -0.653 0.000 0.195 28 E C 0.775 177.398 176.600 0.039 0.000 0.991 28 E CA 1.505 57.925 56.400 0.033 0.000 0.810 28 E CB 0.175 29.884 29.700 0.016 0.000 0.742 28 E HN 0.383 nan 8.360 nan 0.000 0.466 29 D N -0.037 120.376 120.400 0.021 0.000 2.339 29 D HA 0.051 4.299 4.640 -0.653 0.000 0.217 29 D C -0.080 176.235 176.300 0.025 0.000 1.050 29 D CA -0.017 53.992 54.000 0.015 0.000 0.856 29 D CB 0.161 40.961 40.800 0.001 0.000 0.922 29 D HN 0.017 nan 8.370 nan 0.000 0.518 30 L N 1.234 122.491 121.223 0.056 0.000 2.331 30 L HA 0.277 4.225 4.340 -0.653 0.000 0.278 30 L C -0.716 176.208 176.870 0.090 0.000 1.106 30 L CA -0.280 54.599 54.840 0.065 0.000 0.824 30 L CB 1.145 43.238 42.059 0.056 0.000 1.142 30 L HN -0.292 nan 8.230 nan 0.000 0.443 31 V N 7.097 127.028 119.914 0.028 0.000 2.448 31 V HA 0.446 4.174 4.120 -0.653 0.000 0.295 31 V C 0.038 176.121 176.094 -0.019 0.000 1.025 31 V CA -0.469 61.823 62.300 -0.014 0.000 0.859 31 V CB 1.640 33.447 31.823 -0.026 0.000 0.988 31 V HN 0.605 nan 8.190 nan 0.000 0.431 32 I N 5.009 125.545 120.570 -0.057 0.000 2.355 32 I HA 0.336 4.114 4.170 -0.653 0.000 0.288 32 I C 0.522 176.633 176.117 -0.009 0.000 0.999 32 I CA -0.322 60.937 61.300 -0.070 0.000 1.163 32 I CB 1.700 39.553 38.000 -0.245 0.000 1.316 32 I HN 0.748 nan 8.210 nan 0.000 0.454 33 D N 5.405 125.815 120.400 0.017 0.000 2.340 33 D HA 0.011 4.259 4.640 -0.653 0.000 0.217 33 D C 0.155 176.494 176.300 0.064 0.000 1.081 33 D CA 0.018 54.038 54.000 0.035 0.000 0.842 33 D CB 0.530 41.341 40.800 0.019 0.000 0.934 33 D HN 0.714 nan 8.370 nan 0.000 0.511 34 E N -0.074 120.190 120.200 0.106 0.000 2.392 34 E HA 0.297 4.255 4.350 -0.653 0.000 0.269 34 E C -1.160 175.570 176.600 0.216 0.000 0.924 34 E CA -0.915 55.557 56.400 0.120 0.000 0.784 34 E CB 0.936 30.692 29.700 0.093 0.000 1.292 34 E HN -0.310 nan 8.360 nan 0.000 0.447 35 D N 1.125 121.615 120.400 0.149 0.000 2.488 35 D HA 0.188 4.436 4.640 -0.653 0.000 0.238 35 D C -0.458 175.986 176.300 0.241 0.000 1.138 35 D CA 0.787 54.864 54.000 0.127 0.000 0.873 35 D CB 0.030 40.852 40.800 0.037 0.000 1.183 35 D HN 0.394 nan 8.370 nan 0.000 0.458 36 F N -0.246 119.731 119.950 0.046 0.000 2.645 36 F HA 0.560 4.692 4.527 -0.658 0.000 0.310 36 F C -1.443 174.408 175.800 0.086 0.000 1.102 36 F CA -1.327 56.720 58.000 0.078 0.000 0.952 36 F CB 1.069 40.136 39.000 0.110 0.000 1.326 36 F HN -0.021 nan 8.300 nan 0.000 0.456 37 I N 3.352 124.052 120.570 0.218 0.000 2.412 37 I HA 0.428 4.206 4.170 -0.653 0.000 0.296 37 I C -0.805 175.556 176.117 0.407 0.000 0.987 37 I CA -0.740 60.668 61.300 0.180 0.000 1.180 37 I CB 1.537 39.674 38.000 0.229 0.000 1.340 37 I HN 0.687 nan 8.210 nan 0.000 0.455 38 L N 7.755 129.175 121.223 0.328 0.000 2.317 38 L HA 0.601 4.549 4.340 -0.653 0.000 0.281 38 L C -0.745 176.304 176.870 0.298 0.000 1.024 38 L CA -0.010 55.059 54.840 0.382 0.000 0.810 38 L CB 1.108 43.379 42.059 0.353 0.000 1.240 38 L HN 0.374 nan 8.230 nan 0.000 0.427 39 I N 4.302 125.038 120.570 0.276 0.000 2.389 39 I HA 0.402 4.180 4.170 -0.653 0.000 0.288 39 I C -0.090 176.125 176.117 0.163 0.000 0.999 39 I CA -0.333 61.098 61.300 0.219 0.000 1.129 39 I CB 1.899 40.033 38.000 0.223 0.000 1.288 39 I HN 0.639 nan 8.210 nan 0.000 0.444 40 T N 5.020 119.608 114.554 0.056 0.000 2.930 40 T HA 0.606 4.564 4.350 -0.653 0.000 0.290 40 T C -0.770 173.887 174.700 -0.070 0.000 1.052 40 T CA -0.379 61.704 62.100 -0.027 0.000 1.017 40 T CB 1.202 69.998 68.868 -0.120 0.000 1.137 40 T HN 0.399 nan 8.240 nan 0.000 0.511 41 Y N -0.183 120.055 120.300 -0.103 0.000 2.545 41 Y HA 0.801 4.918 4.550 -0.723 0.000 0.324 41 Y C 0.027 175.815 175.900 -0.187 0.000 1.220 41 Y CA -0.971 57.026 58.100 -0.173 0.000 1.290 41 Y CB 0.425 38.810 38.460 -0.124 0.000 1.355 41 Y HN 0.432 nan 8.280 nan 0.000 0.516 42 T N 1.013 115.472 114.554 -0.157 0.000 2.823 42 T HA 0.461 4.419 4.350 -0.653 0.000 0.279 42 T C -0.646 173.919 174.700 -0.225 0.000 0.998 42 T CA -0.640 61.293 62.100 -0.278 0.000 0.994 42 T CB 1.475 70.150 68.868 -0.322 0.000 0.960 42 T HN 0.816 nan 8.240 nan 0.000 0.448 43 T N 1.087 115.476 114.554 -0.275 0.000 2.916 43 T HA 0.702 4.660 4.350 -0.653 0.000 0.292 43 T C 0.639 175.132 174.700 -0.344 0.000 1.064 43 T CA 0.848 62.816 62.100 -0.219 0.000 1.011 43 T CB 0.831 69.662 68.868 -0.061 0.000 1.152 43 T HN 1.124 nan 8.240 nan 0.000 0.510 44 G N 1.947 110.529 108.800 -0.363 0.000 2.564 44 G HA2 -0.221 3.347 3.960 -0.653 0.000 0.273 44 G HA3 -0.221 3.347 3.960 -0.653 0.000 0.273 44 G C -0.454 174.036 174.900 -0.684 0.000 1.242 44 G CA 0.257 45.131 45.100 -0.377 0.000 0.951 44 G HN 0.734 nan 8.290 nan 0.000 0.564 45 F N 2.642 122.535 119.950 -0.095 0.000 2.425 45 F HA 0.497 4.660 4.527 -0.606 0.000 0.354 45 F C 1.440 177.189 175.800 -0.086 0.000 1.162 45 F CA 0.870 58.856 58.000 -0.023 0.000 1.250 45 F CB 0.636 39.721 39.000 0.141 0.000 1.579 45 F HN 1.632 nan 8.300 nan 0.000 0.589 46 G N 1.026 109.727 108.800 -0.166 0.000 2.147 46 G HA2 -0.279 3.289 3.960 -0.653 0.000 0.244 46 G HA3 -0.279 3.289 3.960 -0.653 0.000 0.244 46 G C 0.054 174.886 174.900 -0.113 0.000 1.005 46 G CA -0.476 44.560 45.100 -0.106 0.000 0.713 46 G HN 0.446 nan 8.290 nan 0.000 0.515 47 N N -0.808 117.801 118.700 -0.152 0.000 2.477 47 N HA 0.582 4.930 4.740 -0.653 0.000 0.284 47 N C 0.337 175.750 175.510 -0.161 0.000 1.182 47 N CA -0.446 52.538 53.050 -0.110 0.000 0.949 47 N CB 1.768 40.213 38.487 -0.071 0.000 1.204 47 N HN 0.052 nan 8.380 nan 0.000 0.526 48 V N 2.492 122.331 119.914 -0.125 0.000 2.530 48 V HA 0.233 3.961 4.120 -0.653 0.000 0.282 48 V C -1.911 174.081 176.094 -0.170 0.000 1.048 48 V CA -1.271 60.937 62.300 -0.152 0.000 0.997 48 V CB 0.869 32.651 31.823 -0.067 0.000 0.987 48 V HN 0.553 nan 8.190 nan 0.000 0.477 49 P HA 0.080 nan 4.420 nan 0.000 0.268 49 P C 0.699 177.939 177.300 -0.100 0.000 1.205 49 P CA -0.085 62.878 63.100 -0.227 0.000 0.771 49 P CB 0.743 32.174 31.700 -0.449 0.000 0.858 50 E N 3.473 123.648 120.200 -0.041 0.000 2.097 50 E HA -0.260 3.698 4.350 -0.653 0.000 0.196 50 E C 1.901 178.507 176.600 0.011 0.000 1.000 50 E CA 1.719 58.116 56.400 -0.005 0.000 0.804 50 E CB -0.355 29.350 29.700 0.009 0.000 0.740 50 E HN 0.295 nan 8.360 nan 0.000 0.454 51 R N -0.492 120.013 120.500 0.008 0.000 2.096 51 R HA -0.097 3.851 4.340 -0.653 0.000 0.235 51 R C 2.179 178.506 176.300 0.046 0.000 1.127 51 R CA 1.481 57.594 56.100 0.022 0.000 0.968 51 R CB -0.226 30.078 30.300 0.008 0.000 0.861 51 R HN 0.177 nan 8.270 nan 0.000 0.440 52 V N 1.121 121.039 119.914 0.007 0.000 2.358 52 V HA -0.233 3.495 4.120 -0.653 0.000 0.246 52 V C 2.337 178.515 176.094 0.141 0.000 1.047 52 V CA 1.625 63.962 62.300 0.062 0.000 1.035 52 V CB -0.376 31.426 31.823 -0.035 0.000 0.658 52 V HN 0.344 nan 8.190 nan 0.000 0.452 53 L N -0.359 120.910 121.223 0.076 0.000 2.012 53 L HA -0.181 3.767 4.340 -0.653 0.000 0.210 53 L C 2.774 179.702 176.870 0.097 0.000 1.073 53 L CA 1.554 56.448 54.840 0.090 0.000 0.748 53 L CB -0.626 41.464 42.059 0.050 0.000 0.891 53 L HN 0.350 nan 8.230 nan 0.000 0.431 54 E N -0.448 119.805 120.200 0.088 0.000 2.107 54 E HA -0.212 3.746 4.350 -0.653 0.000 0.191 54 E C 1.988 178.641 176.600 0.087 0.000 0.982 54 E CA 1.086 57.529 56.400 0.073 0.000 0.809 54 E CB -0.293 29.443 29.700 0.061 0.000 0.756 54 E HN 0.401 nan 8.360 nan 0.000 0.459 55 F N 1.582 121.519 119.950 -0.021 0.000 2.102 55 F HA -0.137 3.997 4.527 -0.654 0.000 0.298 55 F C 2.103 177.885 175.800 -0.030 0.000 1.105 55 F CA 1.150 59.126 58.000 -0.040 0.000 1.239 55 F CB -0.266 38.698 39.000 -0.060 0.000 0.991 55 F HN -0.098 nan 8.300 nan 0.000 0.474 56 L N 0.072 121.261 121.223 -0.057 0.000 2.141 56 L HA -0.166 3.782 4.340 -0.653 0.000 0.209 56 L C 2.420 179.171 176.870 -0.198 0.000 1.094 56 L CA 1.198 55.904 54.840 -0.223 0.000 0.763 56 L CB -0.759 41.256 42.059 -0.073 0.000 0.908 56 L HN 0.193 nan 8.230 nan 0.000 0.437 57 E N 0.263 120.434 120.200 -0.048 0.000 2.130 57 E HA -0.246 3.712 4.350 -0.653 0.000 0.196 57 E C 2.188 178.741 176.600 -0.078 0.000 0.998 57 E CA 1.314 57.712 56.400 -0.005 0.000 0.806 57 E CB 0.066 29.775 29.700 0.015 0.000 0.738 57 E HN 0.508 nan 8.360 nan 0.000 0.459 58 R N -0.585 119.813 120.500 -0.169 0.000 2.237 58 R HA 0.131 4.079 4.340 -0.653 0.000 0.195 58 R C 1.083 177.220 176.300 -0.271 0.000 0.956 58 R CA 0.260 56.248 56.100 -0.187 0.000 1.029 58 R CB 0.383 30.581 30.300 -0.171 0.000 0.972 58 R HN 0.003 nan 8.270 nan 0.000 0.493 59 N N 0.760 119.194 118.700 -0.444 0.000 2.241 59 N HA -0.012 4.336 4.740 -0.653 0.000 0.238 59 N C 0.029 175.413 175.510 -0.211 0.000 1.244 59 N CA 0.079 52.868 53.050 -0.435 0.000 0.880 59 N CB 0.733 38.635 38.487 -0.976 0.000 1.179 59 N HN 0.276 nan 8.380 nan 0.000 0.513 60 N N 0.850 119.389 118.700 -0.268 0.000 2.512 60 N HA -0.126 4.222 4.740 -0.653 0.000 0.183 60 N C 1.392 176.794 175.510 -0.179 0.000 1.073 60 N CA 0.572 53.424 53.050 -0.329 0.000 0.911 60 N CB -0.000 38.060 38.487 -0.711 0.000 0.964 60 N HN 0.255 nan 8.380 nan 0.000 0.447 61 E N 0.647 120.796 120.200 -0.085 0.000 2.097 61 E HA -0.204 3.754 4.350 -0.653 0.000 0.196 61 E C 0.689 177.265 176.600 -0.040 0.000 1.000 61 E CA 1.032 57.407 56.400 -0.042 0.000 0.804 61 E CB 0.117 29.806 29.700 -0.019 0.000 0.740 61 E HN 0.254 nan 8.360 nan 0.000 0.454 62 K N 0.480 120.886 120.400 0.011 0.000 2.387 62 K HA 0.099 4.028 4.320 -0.653 0.000 0.198 62 K C 0.202 176.605 176.600 -0.329 0.000 1.022 62 K CA -0.279 56.010 56.287 0.003 0.000 1.128 62 K CB 0.015 32.659 32.500 0.240 0.000 0.853 62 K HN 0.132 nan 8.250 nan 0.000 0.523 63 L N 2.010 122.905 121.223 -0.546 0.000 2.455 63 L HA 0.018 3.966 4.340 -0.653 0.000 0.272 63 L C 0.745 177.323 176.870 -0.486 0.000 1.174 63 L CA 0.796 55.066 54.840 -0.950 0.000 0.869 63 L CB 0.593 42.282 42.059 -0.617 0.000 1.130 63 L HN -0.126 nan 8.230 nan 0.000 0.474 64 K N 3.951 124.083 120.400 -0.446 0.000 2.402 64 K HA 0.499 4.427 4.320 -0.653 0.000 0.203 64 K C 0.245 176.754 176.600 -0.152 0.000 1.077 64 K CA 0.471 56.625 56.287 -0.222 0.000 1.051 64 K CB 0.997 33.400 32.500 -0.161 0.000 0.907 64 K HN 0.792 nan 8.250 nan 0.000 0.554 65 G N 0.214 108.923 108.800 -0.151 0.000 2.355 65 G HA2 0.329 3.897 3.960 -0.653 0.000 0.296 65 G HA3 0.329 3.897 3.960 -0.653 0.000 0.296 65 G C -2.047 172.849 174.900 -0.006 0.000 1.507 65 G CA -0.487 44.574 45.100 -0.066 0.000 0.823 65 G HN -0.086 nan 8.290 nan 0.000 0.569 66 V N -0.218 119.725 119.914 0.047 0.000 2.808 66 V HA 0.885 4.613 4.120 -0.653 0.000 0.308 66 V C -0.464 175.712 176.094 0.136 0.000 1.099 66 V CA 0.070 62.432 62.300 0.102 0.000 0.920 66 V CB 1.935 33.800 31.823 0.070 0.000 1.014 66 V HN 1.623 nan 8.190 nan 0.000 0.425 67 S N 4.764 120.588 115.700 0.207 0.000 2.568 67 S HA 0.947 5.025 4.470 -0.653 0.000 0.302 67 S C -0.478 174.127 174.600 0.008 0.000 1.082 67 S CA 0.120 58.439 58.200 0.199 0.000 1.009 67 S CB 1.749 65.235 63.200 0.477 0.000 1.069 67 S HN 1.863 nan 8.310 nan 0.000 0.500 68 A N 2.076 124.783 122.820 -0.190 0.000 2.371 68 A HA 0.748 4.676 4.320 -0.653 0.000 0.311 68 A C -0.195 176.858 177.584 -0.885 0.000 1.068 68 A CA -0.658 51.138 52.037 -0.401 0.000 0.744 68 A CB 1.657 20.434 19.000 -0.371 0.000 1.239 68 A HN 0.849 nan 8.150 nan 0.000 0.435 69 S N 0.922 116.060 115.700 -0.936 0.000 2.586 69 S HA 0.776 4.854 4.470 -0.653 0.000 0.274 69 S C 0.442 174.746 174.600 -0.495 0.000 1.281 69 S CA 0.462 58.010 58.200 -1.087 0.000 1.035 69 S CB 0.871 63.690 63.200 -0.634 0.000 0.962 69 S HN 1.876 nan 8.310 nan 0.000 0.512 70 G N 2.455 111.076 108.800 -0.297 0.000 2.664 70 G HA2 0.402 3.970 3.960 -0.653 0.000 0.303 70 G HA3 0.402 3.970 3.960 -0.653 0.000 0.303 70 G C -1.730 173.331 174.900 0.268 0.000 1.243 70 G CA -0.559 44.508 45.100 -0.054 0.000 0.826 70 G HN 0.719 nan 8.290 nan 0.000 0.498 71 N N -0.539 118.443 118.700 0.471 0.000 2.542 71 N HA 0.217 4.565 4.740 -0.653 0.000 0.288 71 N C 0.627 176.351 175.510 0.357 0.000 1.115 71 N CA -0.578 52.697 53.050 0.376 0.000 0.924 71 N CB 2.391 41.104 38.487 0.376 0.000 1.526 71 N HN 0.490 nan 8.380 nan 0.000 0.515 72 R N 1.954 122.414 120.500 -0.067 0.000 2.293 72 R HA 0.023 3.971 4.340 -0.653 0.000 0.219 72 R C 1.092 177.371 176.300 -0.036 0.000 1.091 72 R CA 0.705 56.641 56.100 -0.275 0.000 1.004 72 R CB -0.048 29.966 30.300 -0.476 0.000 0.865 72 R HN 0.630 nan 8.270 nan 0.000 0.469 73 N N -0.263 118.447 118.700 0.018 0.000 2.334 73 N HA -0.195 4.153 4.740 -0.653 0.000 0.187 73 N C 0.542 175.960 175.510 -0.154 0.000 1.016 73 N CA 0.897 53.892 53.050 -0.091 0.000 0.879 73 N CB -0.057 38.319 38.487 -0.186 0.000 0.965 73 N HN 0.320 nan 8.380 nan 0.000 0.438 74 W N 1.327 122.660 121.300 0.056 0.000 3.180 74 W HA 0.180 4.848 4.660 0.012 0.000 0.254 74 W C 1.709 178.289 176.519 0.101 0.000 1.318 74 W CA 0.554 57.953 57.345 0.091 0.000 1.608 74 W CB -0.367 29.161 29.460 0.113 0.000 1.124 74 W HN 0.089 nan 8.180 nan 0.000 0.694 75 G N 1.368 110.288 108.800 0.200 0.000 2.611 75 G HA2 -0.428 3.140 3.960 -0.653 0.000 0.301 75 G HA3 -0.428 3.140 3.960 -0.653 0.000 0.301 75 G C 0.740 175.763 174.900 0.206 0.000 1.233 75 G CA 0.853 46.035 45.100 0.137 0.000 0.993 75 G HN 0.179 nan 8.290 nan 0.000 0.553 76 D N 0.731 121.234 120.400 0.170 0.000 2.378 76 D HA 0.070 4.318 4.640 -0.653 0.000 0.222 76 D C 2.356 178.771 176.300 0.191 0.000 0.980 76 D CA 0.817 54.916 54.000 0.164 0.000 0.907 76 D CB -0.052 40.817 40.800 0.115 0.000 0.899 76 D HN 0.409 nan 8.370 nan 0.000 0.527 77 M N -0.295 119.462 119.600 0.262 0.000 2.495 77 M HA 0.062 4.150 4.480 -0.653 0.000 0.237 77 M C 0.276 176.707 176.300 0.218 0.000 1.131 77 M CA -0.370 55.073 55.300 0.238 0.000 1.032 77 M CB 0.241 33.044 32.600 0.339 0.000 1.513 77 M HN -0.148 nan 8.290 nan 0.000 0.488 78 F N 1.767 121.796 119.950 0.131 0.000 2.590 78 F HA 0.260 4.372 4.527 -0.692 0.000 0.389 78 F C 1.303 177.101 175.800 -0.004 0.000 1.049 78 F CA 0.843 58.889 58.000 0.077 0.000 1.199 78 F CB -0.014 39.034 39.000 0.081 0.000 1.058 78 F HN 0.418 nan 8.300 nan 0.000 0.556 79 G N 4.378 112.802 108.800 -0.627 0.000 2.258 79 G HA2 -0.289 3.279 3.960 -0.653 0.000 0.274 79 G HA3 -0.289 3.279 3.960 -0.653 0.000 0.274 79 G C 0.964 175.666 174.900 -0.330 0.000 1.021 79 G CA 0.533 45.252 45.100 -0.636 0.000 0.798 79 G HN 1.501 nan 8.290 nan 0.000 0.507 80 A N 0.004 122.702 122.820 -0.203 0.000 2.168 80 A HA 0.280 4.208 4.320 -0.653 0.000 0.215 80 A C 2.559 180.071 177.584 -0.120 0.000 1.152 80 A CA 2.073 54.042 52.037 -0.113 0.000 0.716 80 A CB -0.494 18.476 19.000 -0.050 0.000 0.794 80 A HN 1.629 nan 8.150 nan 0.000 0.465 81 S N 0.380 115.980 115.700 -0.166 0.000 2.368 81 S HA -0.042 4.036 4.470 -0.653 0.000 0.225 81 S C 2.078 176.619 174.600 -0.098 0.000 1.030 81 S CA 1.181 59.297 58.200 -0.141 0.000 0.999 81 S CB -0.694 62.387 63.200 -0.199 0.000 0.844 81 S HN 0.830 nan 8.310 nan 0.000 0.459 82 A N 2.430 125.178 122.820 -0.120 0.000 1.930 82 A HA -0.100 3.828 4.320 -0.653 0.000 0.217 82 A C 1.930 179.490 177.584 -0.040 0.000 1.175 82 A CA 1.614 53.609 52.037 -0.069 0.000 0.627 82 A CB -0.845 18.099 19.000 -0.092 0.000 0.815 82 A HN 0.481 nan 8.150 nan 0.000 0.443 83 D N -0.002 120.365 120.400 -0.055 0.000 2.104 83 D HA -0.139 4.109 4.640 -0.653 0.000 0.194 83 D C 1.921 178.206 176.300 -0.024 0.000 0.994 83 D CA 1.487 55.468 54.000 -0.031 0.000 0.830 83 D CB -0.266 40.517 40.800 -0.028 0.000 0.959 83 D HN 0.494 nan 8.370 nan 0.000 0.452 84 K N 0.125 120.506 120.400 -0.031 0.000 2.025 84 K HA -0.023 3.905 4.320 -0.653 0.000 0.207 84 K C 2.358 178.946 176.600 -0.020 0.000 1.049 84 K CA 0.614 56.882 56.287 -0.032 0.000 0.933 84 K CB -0.069 32.410 32.500 -0.035 0.000 0.714 84 K HN 0.140 nan 8.250 nan 0.000 0.438 85 I N 0.524 121.109 120.570 0.025 0.000 2.252 85 I HA -0.281 3.497 4.170 -0.653 0.000 0.245 85 I C 2.629 178.815 176.117 0.115 0.000 1.102 85 I CA 0.920 62.294 61.300 0.123 0.000 1.385 85 I CB -0.275 37.815 38.000 0.149 0.000 1.064 85 I HN 0.164 nan 8.210 nan 0.000 0.414 86 S N 0.649 116.382 115.700 0.054 0.000 2.370 86 S HA -0.213 3.865 4.470 -0.653 0.000 0.226 86 S C 2.191 176.798 174.600 0.012 0.000 1.033 86 S CA 1.585 59.808 58.200 0.038 0.000 1.011 86 S CB -0.201 63.010 63.200 0.018 0.000 0.852 86 S HN 0.470 nan 8.310 nan 0.000 0.457 87 A N 1.118 123.927 122.820 -0.018 0.000 1.898 87 A HA -0.015 3.913 4.320 -0.653 0.000 0.216 87 A C 2.138 179.669 177.584 -0.089 0.000 1.181 87 A CA 1.750 53.762 52.037 -0.042 0.000 0.620 87 A CB -0.645 18.329 19.000 -0.044 0.000 0.819 87 A HN 0.651 nan 8.150 nan 0.000 0.442 88 K N -1.788 118.516 120.400 -0.160 0.000 2.031 88 K HA -0.115 3.813 4.320 -0.653 0.000 0.205 88 K C 1.186 177.545 176.600 -0.401 0.000 1.049 88 K CA 1.510 57.591 56.287 -0.343 0.000 0.939 88 K CB -0.246 31.910 32.500 -0.575 0.000 0.717 88 K HN 0.493 nan 8.250 nan 0.000 0.438 89 Y N 1.240 121.527 120.300 -0.022 0.000 2.457 89 Y HA 0.206 4.361 4.550 -0.658 0.000 0.263 89 Y C -0.493 175.387 175.900 -0.034 0.000 1.164 89 Y CA -0.015 58.068 58.100 -0.029 0.000 1.274 89 Y CB 0.305 38.745 38.460 -0.033 0.000 1.097 89 Y HN 0.135 nan 8.280 nan 0.000 0.523 90 E N 0.220 120.454 120.200 0.056 0.000 2.230 90 E HA -0.152 3.806 4.350 -0.653 0.000 0.206 90 E C -0.775 175.842 176.600 0.029 0.000 1.309 90 E CA 0.451 56.869 56.400 0.029 0.000 0.697 90 E CB -1.663 28.045 29.700 0.013 0.000 1.146 90 E HN 0.249 nan 8.360 nan 0.000 0.363 91 V N -3.321 116.613 119.914 0.033 0.000 3.001 91 V HA 0.786 4.514 4.120 -0.653 0.000 0.314 91 V C -2.442 173.653 176.094 0.001 0.000 1.099 91 V CA -2.513 59.789 62.300 0.003 0.000 0.989 91 V CB 2.025 33.839 31.823 -0.015 0.000 1.040 91 V HN -0.076 nan 8.190 nan 0.000 0.434 92 P HA 0.392 nan 4.420 nan 0.000 0.275 92 P C -0.305 176.997 177.300 0.003 0.000 1.228 92 P CA -0.096 62.999 63.100 -0.009 0.000 0.786 92 P CB 0.632 32.317 31.700 -0.025 0.000 0.927 93 I N 2.755 123.335 120.570 0.017 0.000 2.436 93 I HA -0.037 3.741 4.170 -0.653 0.000 0.289 93 I C 1.884 178.029 176.117 0.047 0.000 1.083 93 I CA -0.237 61.084 61.300 0.035 0.000 1.372 93 I CB 0.649 38.670 38.000 0.036 0.000 1.408 93 I HN 0.145 nan 8.210 nan 0.000 0.516 94 V N 4.801 124.749 119.914 0.056 0.000 2.307 94 V HA -0.120 3.608 4.120 -0.653 0.000 0.245 94 V C 0.916 177.096 176.094 0.144 0.000 1.045 94 V CA 1.704 64.020 62.300 0.026 0.000 1.024 94 V CB -0.423 31.390 31.823 -0.017 0.000 0.651 94 V HN 0.958 nan 8.190 nan 0.000 0.449 95 S N -1.707 114.149 115.700 0.259 0.000 2.615 95 S HA 0.547 4.625 4.470 -0.653 0.000 0.268 95 S C -1.380 173.363 174.600 0.239 0.000 1.146 95 S CA -1.085 57.344 58.200 0.383 0.000 0.818 95 S CB 2.169 65.743 63.200 0.625 0.000 1.111 95 S HN 0.238 nan 8.310 nan 0.000 0.465 96 K N 0.602 121.116 120.400 0.189 0.000 2.378 96 K HA 0.770 4.698 4.320 -0.653 0.000 0.252 96 K C -1.448 175.251 176.600 0.165 0.000 0.931 96 K CA -0.620 55.633 56.287 -0.058 0.000 0.794 96 K CB 1.655 33.994 32.500 -0.269 0.000 1.181 96 K HN 0.650 nan 8.250 nan 0.000 0.425 97 F N -1.327 118.622 119.950 -0.001 0.000 2.626 97 F HA 0.493 4.658 4.527 -0.602 0.000 0.311 97 F C -0.500 175.424 175.800 0.207 0.000 1.088 97 F CA -1.243 56.824 58.000 0.111 0.000 0.949 97 F CB 1.082 40.042 39.000 -0.066 0.000 1.322 97 F HN 0.269 nan 8.300 nan 0.000 0.461 98 E N 2.899 123.336 120.200 0.394 0.000 2.283 98 E HA 0.483 4.441 4.350 -0.653 0.000 0.278 98 E C -0.027 176.737 176.600 0.274 0.000 1.027 98 E CA -0.395 56.176 56.400 0.285 0.000 0.843 98 E CB 1.157 30.969 29.700 0.187 0.000 1.062 98 E HN 0.781 nan 8.360 nan 0.000 0.401 99 L N 1.168 122.491 121.223 0.166 0.000 6.412 99 L HA -0.436 3.512 4.340 -0.653 0.000 0.053 99 L C 1.500 178.540 176.870 0.282 0.000 2.199 99 L CA 1.514 56.451 54.840 0.162 0.000 1.611 99 L CB -1.533 40.607 42.059 0.134 0.000 2.801 99 L HN 0.686 nan 8.230 nan 0.000 1.044 100 S N 0.847 116.698 115.700 0.251 0.000 2.631 100 S HA 0.445 4.523 4.470 -0.653 0.000 0.217 100 S C 0.741 175.525 174.600 0.305 0.000 0.958 100 S CA 0.686 59.057 58.200 0.285 0.000 0.920 100 S CB 0.169 63.470 63.200 0.167 0.000 0.776 100 S HN 1.946 nan 8.310 nan 0.000 0.517 101 G N 1.241 110.236 108.800 0.324 0.000 2.787 101 G HA2 -0.036 3.532 3.960 -0.653 0.000 0.685 101 G HA3 -0.036 3.532 3.960 -0.653 0.000 0.685 101 G C -0.230 174.766 174.900 0.159 0.000 1.437 101 G CA -0.462 44.770 45.100 0.221 0.000 0.872 101 G HN 1.153 nan 8.290 nan 0.000 0.566 102 T N -1.363 113.273 114.554 0.137 0.000 2.897 102 T HA 0.551 4.510 4.350 -0.653 0.000 0.278 102 T C 1.477 176.215 174.700 0.064 0.000 0.981 102 T CA 0.134 62.287 62.100 0.088 0.000 0.973 102 T CB 1.379 70.295 68.868 0.080 0.000 1.092 102 T HN 0.500 nan 8.240 nan 0.000 0.543 103 N N 1.014 119.734 118.700 0.034 0.000 2.223 103 N HA -0.100 4.248 4.740 -0.653 0.000 0.185 103 N C 1.555 177.091 175.510 0.043 0.000 1.016 103 N CA 0.928 53.987 53.050 0.014 0.000 0.863 103 N CB -0.742 37.749 38.487 0.006 0.000 0.983 103 N HN 0.531 nan 8.380 nan 0.000 0.429 104 N N 1.201 119.940 118.700 0.065 0.000 2.188 104 N HA -0.086 4.262 4.740 -0.653 0.000 0.184 104 N C 0.956 176.558 175.510 0.154 0.000 1.018 104 N CA 0.773 53.878 53.050 0.092 0.000 0.858 104 N CB -0.297 38.229 38.487 0.064 0.000 0.989 104 N HN 0.239 nan 8.380 nan 0.000 0.426 105 D N 0.110 120.607 120.400 0.162 0.000 2.144 105 D HA -0.083 4.165 4.640 -0.653 0.000 0.199 105 D C 1.998 178.499 176.300 0.335 0.000 0.984 105 D CA 0.545 54.698 54.000 0.255 0.000 0.834 105 D CB -0.176 40.747 40.800 0.206 0.000 0.955 105 D HN 0.024 nan 8.370 nan 0.000 0.465 106 V N 0.970 120.984 119.914 0.166 0.000 2.261 106 V HA -0.237 3.491 4.120 -0.653 0.000 0.246 106 V C 2.494 178.655 176.094 0.111 0.000 1.047 106 V CA 1.829 64.110 62.300 -0.032 0.000 1.015 106 V CB -0.417 31.260 31.823 -0.243 0.000 0.642 106 V HN 0.096 nan 8.190 nan 0.000 0.446 107 E N -0.422 119.847 120.200 0.114 0.000 2.077 107 E HA -0.258 3.700 4.350 -0.653 0.000 0.193 107 E C 2.046 178.758 176.600 0.188 0.000 0.989 107 E CA 1.635 58.106 56.400 0.118 0.000 0.800 107 E CB -0.517 29.240 29.700 0.096 0.000 0.746 107 E HN 0.661 nan 8.360 nan 0.000 0.452 108 Y N -0.248 120.128 120.300 0.128 0.000 2.145 108 Y HA -0.200 3.956 4.550 -0.656 0.000 0.286 108 Y C 1.988 177.989 175.900 0.167 0.000 1.145 108 Y CA 2.041 60.220 58.100 0.132 0.000 1.148 108 Y CB -0.693 37.855 38.460 0.147 0.000 0.981 108 Y HN 0.212 nan 8.280 nan 0.000 0.507 109 F N 1.078 121.123 119.950 0.158 0.000 2.095 109 F HA -0.223 3.912 4.527 -0.653 0.000 0.298 109 F C 2.190 177.983 175.800 -0.013 0.000 1.104 109 F CA 2.236 60.290 58.000 0.089 0.000 1.232 109 F CB -0.377 38.794 39.000 0.286 0.000 0.987 109 F HN -0.070 nan 8.300 nan 0.000 0.475 110 K N 0.099 120.605 120.400 0.176 0.000 2.057 110 K HA -0.197 3.731 4.320 -0.653 0.000 0.207 110 K C 1.982 178.518 176.600 -0.107 0.000 1.049 110 K CA 2.003 58.313 56.287 0.038 0.000 0.931 110 K CB -0.313 32.239 32.500 0.086 0.000 0.714 110 K HN 0.415 nan 8.250 nan 0.000 0.440 111 E N 0.215 120.355 120.200 -0.100 0.000 2.106 111 E HA -0.121 3.837 4.350 -0.653 0.000 0.192 111 E C 2.123 178.593 176.600 -0.216 0.000 0.984 111 E CA 0.725 57.050 56.400 -0.125 0.000 0.806 111 E CB 0.125 29.777 29.700 -0.081 0.000 0.750 111 E HN 0.170 nan 8.360 nan 0.000 0.458 112 R N 0.414 120.701 120.500 -0.356 0.000 2.092 112 R HA -0.066 3.882 4.340 -0.653 0.000 0.231 112 R C 2.380 178.487 176.300 -0.321 0.000 1.119 112 R CA 0.805 56.681 56.100 -0.373 0.000 0.970 112 R CB -0.512 29.482 30.300 -0.510 0.000 0.864 112 R HN 0.130 nan 8.270 nan 0.000 0.440 113 V N 1.025 120.690 119.914 -0.415 0.000 2.427 113 V HA -0.193 3.535 4.120 -0.653 0.000 0.248 113 V C 2.445 178.422 176.094 -0.195 0.000 1.051 113 V CA 1.471 63.559 62.300 -0.352 0.000 1.048 113 V CB -0.505 31.034 31.823 -0.474 0.000 0.666 113 V HN 0.271 nan 8.190 nan 0.000 0.456 114 R N -0.294 120.111 120.500 -0.159 0.000 2.096 114 R HA -0.204 3.744 4.340 -0.653 0.000 0.235 114 R C 2.398 178.644 176.300 -0.090 0.000 1.127 114 R CA 1.750 57.791 56.100 -0.097 0.000 0.968 114 R CB -0.190 30.065 30.300 -0.076 0.000 0.861 114 R HN 0.660 nan 8.270 nan 0.000 0.440 115 E N 0.753 120.887 120.200 -0.109 0.000 2.047 115 E HA -0.179 3.779 4.350 -0.653 0.000 0.191 115 E C 1.893 178.443 176.600 -0.083 0.000 0.987 115 E CA 1.086 57.433 56.400 -0.089 0.000 0.799 115 E CB -0.006 29.636 29.700 -0.097 0.000 0.752 115 E HN 0.281 nan 8.360 nan 0.000 0.449 116 I N 0.984 121.490 120.570 -0.106 0.000 2.315 116 I HA -0.214 3.564 4.170 -0.653 0.000 0.248 116 I C 2.460 178.533 176.117 -0.073 0.000 1.117 116 I CA 0.872 62.117 61.300 -0.091 0.000 1.404 116 I CB -0.234 37.696 38.000 -0.117 0.000 1.071 116 I HN 0.175 nan 8.210 nan 0.000 0.419 117 A N 0.553 123.329 122.820 -0.073 0.000 2.121 117 A HA -0.184 3.744 4.320 -0.653 0.000 0.218 117 A C 2.312 179.873 177.584 -0.037 0.000 1.154 117 A CA 1.959 53.966 52.037 -0.050 0.000 0.679 117 A CB -0.988 17.986 19.000 -0.044 0.000 0.795 117 A HN 0.535 nan 8.150 nan 0.000 0.458 118 T N -5.014 109.516 114.554 -0.040 0.000 3.113 118 T HA 0.415 4.373 4.350 -0.653 0.000 0.256 118 T C 0.516 175.199 174.700 -0.027 0.000 1.131 118 T CA 1.756 63.838 62.100 -0.031 0.000 1.074 118 T CB -0.758 68.092 68.868 -0.031 0.000 0.944 118 T HN 1.429 nan 8.240 nan 0.000 0.516 119 H N 0.000 119.051 119.070 -0.031 0.000 2.539 119 H HA 0.000 4.164 4.556 -0.653 0.000 0.296 119 H CA 0.000 nan 56.048 nan 0.000 1.023 119 H CB 0.000 nan 29.762 nan 0.000 1.292 119 H HN 0.000 nan 8.280 nan 0.000 0.496