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 2a59_1_A 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 0.000 176.997 176.870 0.212 0.000 1.165 13 L CA 0.000 54.927 54.840 0.146 0.000 0.813 13 L CB 0.000 42.136 42.059 0.128 0.000 0.961 14 K N 1.871 122.344 120.400 0.121 0.000 2.316 14 K HA 0.796 5.116 4.320 0.000 0.000 0.251 14 K C -0.034 176.615 176.600 0.081 0.000 0.934 14 K CA -0.834 55.523 56.287 0.116 0.000 0.802 14 K CB 2.994 35.534 32.500 0.067 0.000 1.171 14 K HN 0.662 nan 8.250 nan 0.000 0.426 15 G N 2.683 111.532 108.800 0.083 0.000 4.332 15 G HA2 0.295 4.256 3.960 0.000 0.000 0.321 15 G HA3 0.295 4.256 3.960 0.000 0.000 0.321 15 G C -2.184 172.746 174.900 0.050 0.000 1.439 15 G CA -1.169 43.962 45.100 0.052 0.000 0.900 15 G HN 0.260 nan 8.290 nan 0.000 0.515 16 P HA -0.053 nan 4.420 nan 0.000 0.220 16 P C 1.261 178.580 177.300 0.031 0.000 1.148 16 P CA 1.060 64.182 63.100 0.036 0.000 0.803 16 P CB 0.522 32.239 31.700 0.028 0.000 0.782 17 E N -1.270 118.946 120.200 0.027 0.000 2.479 17 E HA 0.100 4.450 4.350 0.000 0.000 0.193 17 E C 0.294 176.909 176.600 0.025 0.000 1.049 17 E CA -0.255 56.158 56.400 0.021 0.000 0.870 17 E CB -0.086 29.623 29.700 0.015 0.000 0.944 17 E HN 0.253 nan 8.360 nan 0.000 0.492 18 L N 1.923 123.166 121.223 0.033 0.000 2.453 18 L HA 0.160 4.500 4.340 0.000 0.000 0.272 18 L C 0.513 177.417 176.870 0.057 0.000 1.182 18 L CA 0.200 55.064 54.840 0.041 0.000 0.858 18 L CB 0.447 42.530 42.059 0.039 0.000 1.120 18 L HN -0.068 nan 8.230 nan 0.000 0.474 19 R N 3.726 124.272 120.500 0.076 0.000 2.288 19 R HA 0.518 4.858 4.340 0.000 0.000 0.326 19 R C -1.143 175.289 176.300 0.220 0.000 0.959 19 R CA -0.892 55.284 56.100 0.126 0.000 0.834 19 R CB 1.573 31.914 30.300 0.068 0.000 1.157 19 R HN 0.360 nan 8.270 nan 0.000 0.470 20 I N 3.396 124.081 120.570 0.192 0.000 2.441 20 I HA 0.292 4.463 4.170 0.000 0.000 0.295 20 I C -0.627 175.505 176.117 0.025 0.000 0.994 20 I CA -0.892 60.478 61.300 0.117 0.000 1.144 20 I CB 1.760 39.792 38.000 0.053 0.000 1.314 20 I HN 0.354 nan 8.210 nan 0.000 0.445 21 L N 7.720 128.798 121.223 -0.242 0.000 2.329 21 L HA 0.673 5.013 4.340 0.000 0.000 0.279 21 L C -1.107 175.619 176.870 -0.240 0.000 1.014 21 L CA -0.048 54.492 54.840 -0.500 0.000 0.814 21 L CB 1.036 42.343 42.059 -1.253 0.000 1.257 21 L HN 0.421 nan 8.230 nan 0.000 0.424 22 I N 5.754 126.237 120.570 -0.144 0.000 2.439 22 I HA 0.415 4.585 4.170 0.000 0.000 0.285 22 I C -1.079 175.016 176.117 -0.036 0.000 1.021 22 I CA -0.767 60.505 61.300 -0.048 0.000 1.091 22 I CB 1.939 39.962 38.000 0.039 0.000 1.242 22 I HN 0.272 nan 8.210 nan 0.000 0.439 23 V N 5.921 125.803 119.914 -0.053 0.000 2.409 23 V HA 0.422 4.543 4.120 0.000 0.000 0.291 23 V C -0.636 175.453 176.094 -0.008 0.000 1.020 23 V CA -0.609 61.645 62.300 -0.077 0.000 0.848 23 V CB 1.399 33.154 31.823 -0.114 0.000 0.990 23 V HN 0.836 nan 8.190 nan 0.000 0.430 24 H N 2.656 121.720 119.070 -0.011 0.000 2.747 24 H HA 0.918 5.474 4.556 0.000 0.000 0.371 24 H C -0.224 175.123 175.328 0.031 0.000 1.161 24 H CA -0.295 55.760 56.048 0.013 0.000 1.167 24 H CB 1.631 31.415 29.762 0.037 0.000 1.732 24 H HN 0.748 nan 8.280 nan 0.000 0.544 25 A N 1.657 124.576 122.820 0.166 0.000 2.240 25 A HA 0.465 4.785 4.320 0.000 0.000 0.292 25 A C 0.711 178.472 177.584 0.296 0.000 1.121 25 A CA -0.828 51.298 52.037 0.149 0.000 0.851 25 A CB 0.516 19.605 19.000 0.148 0.000 1.167 25 A HN 0.890 nan 8.150 nan 0.000 0.503 26 R N -1.547 119.105 120.500 0.254 0.000 2.437 26 R HA 0.141 4.482 4.340 0.000 0.000 0.257 26 R C -1.016 175.409 176.300 0.208 0.000 0.927 26 R CA -0.048 56.193 56.100 0.236 0.000 1.078 26 R CB 0.200 30.595 30.300 0.158 0.000 1.161 26 R HN 0.682 nan 8.270 nan 0.000 0.529 27 Y N 2.214 122.576 120.300 0.103 0.000 2.346 27 Y HA 0.029 4.580 4.550 0.000 0.000 0.330 27 Y C 0.617 176.568 175.900 0.084 0.000 1.178 27 Y CA -0.003 58.151 58.100 0.089 0.000 1.331 27 Y CB 0.593 39.112 38.460 0.098 0.000 1.253 27 Y HN 0.154 nan 8.280 nan 0.000 0.529 28 N N 2.804 121.600 118.700 0.160 0.000 2.738 28 N HA -0.238 4.502 4.740 0.000 0.000 0.249 28 N C 0.697 176.262 175.510 0.091 0.000 1.047 28 N CA 0.386 53.508 53.050 0.121 0.000 0.707 28 N CB -0.999 37.584 38.487 0.159 0.000 0.937 28 N HN 0.607 nan 8.380 nan 0.000 0.545 29 L N 1.003 122.264 121.223 0.063 0.000 2.129 29 L HA -0.212 4.129 4.340 0.000 0.000 0.212 29 L C 2.511 179.394 176.870 0.021 0.000 1.087 29 L CA 1.867 56.733 54.840 0.044 0.000 0.757 29 L CB -0.143 41.934 42.059 0.031 0.000 0.896 29 L HN 0.331 nan 8.230 nan 0.000 0.434 30 Q N -1.034 118.779 119.800 0.022 0.000 2.181 30 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 30 Q C 2.215 178.222 176.000 0.012 0.000 0.980 30 Q CA 1.722 57.533 55.803 0.013 0.000 0.862 30 Q CB -0.698 28.049 28.738 0.015 0.000 0.905 30 Q HN 0.601 nan 8.270 nan 0.000 0.429 31 A N 0.382 123.219 122.820 0.029 0.000 1.997 31 A HA 0.099 4.419 4.320 0.000 0.000 0.212 31 A C 2.155 179.755 177.584 0.027 0.000 1.178 31 A CA 0.085 52.139 52.037 0.029 0.000 0.698 31 A CB -0.211 18.820 19.000 0.053 0.000 0.842 31 A HN 0.218 nan 8.150 nan 0.000 0.458 32 I N -0.196 120.393 120.570 0.032 0.000 2.202 32 I HA -0.232 3.939 4.170 0.000 0.000 0.242 32 I C 2.437 178.516 176.117 -0.063 0.000 1.091 32 I CA 1.387 62.693 61.300 0.011 0.000 1.368 32 I CB -0.401 37.613 38.000 0.024 0.000 1.058 32 I HN 0.419 nan 8.210 nan 0.000 0.410 33 E N 0.765 120.920 120.200 -0.075 0.000 2.049 33 E HA -0.234 4.117 4.350 0.000 0.000 0.198 33 E C -0.514 176.046 176.600 -0.067 0.000 1.007 33 E CA 1.654 57.999 56.400 -0.091 0.000 0.809 33 E CB -1.128 28.536 29.700 -0.060 0.000 0.749 33 E HN 0.427 nan 8.360 nan 0.000 0.450 34 P HA -0.171 nan 4.420 nan 0.000 0.216 34 P C 1.271 178.528 177.300 -0.071 0.000 1.150 34 P CA 1.146 64.210 63.100 -0.059 0.000 0.837 34 P CB -0.002 31.661 31.700 -0.060 0.000 0.786 35 L N -1.293 119.899 121.223 -0.052 0.000 2.017 35 L HA -0.157 4.183 4.340 0.000 0.000 0.208 35 L C 2.377 179.255 176.870 0.012 0.000 1.073 35 L CA 1.423 56.243 54.840 -0.033 0.000 0.745 35 L CB -1.218 40.904 42.059 0.105 0.000 0.894 35 L HN -0.127 nan 8.230 nan 0.000 0.432 36 V N -0.349 119.566 119.914 0.002 0.000 2.295 36 V HA -0.290 3.831 4.120 0.000 0.000 0.246 36 V C 2.549 178.641 176.094 -0.004 0.000 1.049 36 V CA 1.717 64.019 62.300 0.003 0.000 1.024 36 V CB -0.540 31.230 31.823 -0.088 0.000 0.648 36 V HN 0.312 nan 8.190 nan 0.000 0.447 37 K N 0.974 121.356 120.400 -0.030 0.000 2.020 37 K HA -0.145 4.175 4.320 0.000 0.000 0.212 37 K C 2.188 178.771 176.600 -0.027 0.000 1.050 37 K CA 1.812 58.084 56.287 -0.026 0.000 0.929 37 K CB -1.370 31.107 32.500 -0.037 0.000 0.714 37 K HN 0.481 nan 8.250 nan 0.000 0.443 38 G N 0.067 108.834 108.800 -0.055 0.000 2.476 38 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 38 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 38 G C 1.615 176.490 174.900 -0.042 0.000 1.164 38 G CA 1.381 46.434 45.100 -0.079 0.000 0.768 38 G HN 0.422 nan 8.290 nan 0.000 0.560 39 A N 0.062 122.876 122.820 -0.009 0.000 1.851 39 A HA 0.024 4.345 4.320 0.000 0.000 0.216 39 A C 2.655 180.272 177.584 0.055 0.000 1.195 39 A CA 2.184 54.252 52.037 0.052 0.000 0.622 39 A CB -0.871 18.206 19.000 0.128 0.000 0.831 39 A HN 0.310 nan 8.150 nan 0.000 0.444 40 V N -0.015 119.925 119.914 0.044 0.000 2.233 40 V HA -0.318 3.802 4.120 0.000 0.000 0.247 40 V C 2.452 178.571 176.094 0.040 0.000 1.050 40 V CA 2.477 64.803 62.300 0.044 0.000 1.010 40 V CB -1.059 30.784 31.823 0.034 0.000 0.637 40 V HN 0.653 nan 8.190 nan 0.000 0.444 41 E N -0.128 120.085 120.200 0.022 0.000 2.070 41 E HA -0.231 4.120 4.350 0.000 0.000 0.197 41 E C 2.312 178.928 176.600 0.027 0.000 1.004 41 E CA 2.030 58.439 56.400 0.015 0.000 0.805 41 E CB -0.333 29.364 29.700 -0.004 0.000 0.744 41 E HN 0.612 nan 8.360 nan 0.000 0.451 42 T N 0.875 115.451 114.554 0.038 0.000 2.684 42 T HA -0.187 4.163 4.350 0.000 0.000 0.267 42 T C 1.888 176.687 174.700 0.164 0.000 1.036 42 T CA 1.333 63.476 62.100 0.071 0.000 1.148 42 T CB -0.156 68.763 68.868 0.085 0.000 0.863 42 T HN 0.149 nan 8.240 nan 0.000 0.436 43 M N 0.158 119.866 119.600 0.180 0.000 2.080 43 M HA -0.056 4.424 4.480 0.000 0.000 0.260 43 M C 2.283 178.680 176.300 0.161 0.000 1.068 43 M CA 1.721 57.155 55.300 0.224 0.000 1.109 43 M CB -0.581 32.088 32.600 0.114 0.000 1.342 43 M HN 0.234 nan 8.290 nan 0.000 0.405 44 I N -0.141 120.482 120.570 0.088 0.000 2.133 44 I HA -0.270 3.900 4.170 0.000 0.000 0.238 44 I C 2.219 178.352 176.117 0.026 0.000 1.074 44 I CA 1.570 62.902 61.300 0.054 0.000 1.342 44 I CB -0.392 37.629 38.000 0.036 0.000 1.053 44 I HN 0.327 nan 8.210 nan 0.000 0.404 45 E N 0.423 120.627 120.200 0.006 0.000 2.107 45 E HA -0.164 4.186 4.350 0.000 0.000 0.191 45 E C 1.955 178.507 176.600 -0.080 0.000 0.982 45 E CA 0.834 57.218 56.400 -0.027 0.000 0.809 45 E CB 0.149 29.834 29.700 -0.026 0.000 0.756 45 E HN 0.253 nan 8.360 nan 0.000 0.459 46 K N -0.202 120.110 120.400 -0.147 0.000 2.334 46 K HA 0.065 4.385 4.320 0.000 0.000 0.195 46 K C 0.754 177.010 176.600 -0.574 0.000 1.045 46 K CA 0.766 56.828 56.287 -0.375 0.000 1.004 46 K CB 0.323 32.510 32.500 -0.522 0.000 0.837 46 K HN 0.263 nan 8.250 nan 0.000 0.510 47 H N 0.051 119.127 119.070 0.010 0.000 2.923 47 H HA 0.142 4.698 4.556 0.000 0.000 0.268 47 H C -0.759 174.577 175.328 0.014 0.000 1.148 47 H CA -0.347 55.709 56.048 0.013 0.000 1.146 47 H CB 0.641 30.414 29.762 0.018 0.000 1.607 47 H HN -0.006 nan 8.280 nan 0.000 0.566 48 D N 0.257 120.698 120.400 0.068 0.000 2.837 48 D HA -0.150 4.491 4.640 0.000 0.000 0.230 48 D C -0.390 175.949 176.300 0.064 0.000 1.152 48 D CA 0.433 54.464 54.000 0.051 0.000 0.736 48 D CB -1.657 39.166 40.800 0.038 0.000 1.084 48 D HN 0.187 nan 8.370 nan 0.000 0.429 49 V N 0.166 120.130 119.914 0.082 0.000 2.649 49 V HA 0.085 4.205 4.120 0.000 0.000 0.292 49 V C 1.099 177.225 176.094 0.054 0.000 1.055 49 V CA -0.113 62.229 62.300 0.071 0.000 1.023 49 V CB 1.408 33.279 31.823 0.080 0.000 0.992 49 V HN -0.026 nan 8.190 nan 0.000 0.480 50 K N 3.769 124.197 120.400 0.047 0.000 2.258 50 K HA 0.304 4.624 4.320 0.000 0.000 0.284 50 K C 0.980 177.606 176.600 0.042 0.000 1.051 50 K CA -0.366 55.944 56.287 0.039 0.000 0.923 50 K CB 1.245 33.765 32.500 0.033 0.000 1.046 50 K HN 0.567 nan 8.250 nan 0.000 0.474 51 L N 2.761 124.006 121.223 0.037 0.000 2.051 51 L HA -0.321 4.019 4.340 0.000 0.000 0.214 51 L C 1.280 178.175 176.870 0.042 0.000 1.076 51 L CA 1.842 56.705 54.840 0.038 0.000 0.758 51 L CB 0.023 42.100 42.059 0.031 0.000 0.890 51 L HN 0.690 nan 8.230 nan 0.000 0.433 52 E N -0.462 119.760 120.200 0.037 0.000 2.265 52 E HA -0.179 4.171 4.350 0.000 0.000 0.196 52 E C 1.295 177.924 176.600 0.048 0.000 0.996 52 E CA 1.221 57.644 56.400 0.038 0.000 0.832 52 E CB -0.310 29.407 29.700 0.028 0.000 0.756 52 E HN 0.615 nan 8.360 nan 0.000 0.491 53 N N 0.029 118.760 118.700 0.052 0.000 2.314 53 N HA 0.162 4.903 4.740 0.000 0.000 0.200 53 N C -0.571 174.997 175.510 0.097 0.000 1.135 53 N CA -0.088 53.002 53.050 0.067 0.000 0.835 53 N CB 0.436 38.956 38.487 0.056 0.000 0.989 53 N HN 0.081 nan 8.380 nan 0.000 0.478 54 I N 0.955 121.577 120.570 0.088 0.000 2.382 54 I HA 0.209 4.379 4.170 0.000 0.000 0.285 54 I C -0.890 175.282 176.117 0.092 0.000 1.007 54 I CA -0.784 60.570 61.300 0.089 0.000 1.142 54 I CB 1.282 39.321 38.000 0.065 0.000 1.289 54 I HN -0.129 nan 8.210 nan 0.000 0.453 55 D N 7.625 128.091 120.400 0.110 0.000 2.177 55 D HA 0.530 5.170 4.640 0.000 0.000 0.247 55 D C -0.214 176.106 176.300 0.033 0.000 1.063 55 D CA -0.022 54.034 54.000 0.094 0.000 0.867 55 D CB 2.422 43.324 40.800 0.169 0.000 1.168 55 D HN 0.304 nan 8.370 nan 0.000 0.445 56 I N 2.391 122.989 120.570 0.046 0.000 2.420 56 I HA 0.155 4.325 4.170 0.000 0.000 0.282 56 I C 0.270 176.408 176.117 0.034 0.000 1.019 56 I CA -0.680 60.654 61.300 0.055 0.000 1.130 56 I CB 1.226 39.286 38.000 0.101 0.000 1.262 56 I HN 0.036 nan 8.210 nan 0.000 0.454 57 E N 4.445 124.631 120.200 -0.024 0.000 2.243 57 E HA 0.680 5.030 4.350 0.000 0.000 0.260 57 E C -0.565 175.901 176.600 -0.224 0.000 0.985 57 E CA -0.614 55.740 56.400 -0.077 0.000 0.858 57 E CB 2.427 32.079 29.700 -0.079 0.000 1.210 57 E HN 0.577 nan 8.360 nan 0.000 0.411 58 S N -1.006 114.534 115.700 -0.268 0.000 2.579 58 S HA 0.707 5.177 4.470 0.000 0.000 0.272 58 S C -0.574 173.896 174.600 -0.217 0.000 1.141 58 S CA -0.707 57.203 58.200 -0.483 0.000 0.843 58 S CB 1.382 64.226 63.200 -0.593 0.000 1.122 58 S HN 0.465 nan 8.310 nan 0.000 0.468 59 V N -1.904 117.908 119.914 -0.170 0.000 3.130 59 V HA 0.700 4.820 4.120 0.000 0.000 0.310 59 V C -2.609 173.499 176.094 0.024 0.000 1.158 59 V CA -2.337 59.934 62.300 -0.048 0.000 1.029 59 V CB 0.823 32.626 31.823 -0.033 0.000 1.057 59 V HN 0.624 nan 8.190 nan 0.000 0.436 60 P HA 0.112 nan 4.420 nan 0.000 0.210 60 P C 0.622 178.068 177.300 0.244 0.000 1.185 60 P CA 2.193 65.386 63.100 0.154 0.000 0.924 60 P CB -0.058 31.736 31.700 0.157 0.000 0.786 61 G N -2.834 106.083 108.800 0.194 0.000 2.816 61 G HA2 0.335 4.295 3.960 0.000 0.000 0.288 61 G HA3 0.335 4.295 3.960 0.000 0.000 0.288 61 G C 0.649 175.595 174.900 0.076 0.000 1.334 61 G CA -0.174 45.007 45.100 0.134 0.000 0.978 61 G HN -0.121 nan 8.290 nan 0.000 0.493 62 S N -0.625 115.089 115.700 0.023 0.000 2.419 62 S HA -0.137 4.333 4.470 0.000 0.000 0.235 62 S C 1.556 176.170 174.600 0.024 0.000 1.019 62 S CA 1.242 59.448 58.200 0.010 0.000 0.982 62 S CB -0.263 62.928 63.200 -0.015 0.000 0.789 62 S HN 0.609 nan 8.310 nan 0.000 0.490 63 W N 2.312 123.557 121.300 -0.091 0.000 2.374 63 W HA -0.137 4.524 4.660 0.000 0.000 0.288 63 W C 1.052 177.542 176.519 -0.049 0.000 1.218 63 W CA 1.353 58.653 57.345 -0.074 0.000 1.245 63 W CB -0.139 29.280 29.460 -0.067 0.000 1.126 63 W HN 0.295 nan 8.180 nan 0.000 0.545 64 E N 0.513 120.724 120.200 0.018 0.000 2.427 64 E HA -0.118 4.232 4.350 0.000 0.000 0.196 64 E C 1.872 178.397 176.600 -0.124 0.000 1.028 64 E CA 0.343 56.710 56.400 -0.055 0.000 0.864 64 E CB -0.635 29.094 29.700 0.050 0.000 0.813 64 E HN 0.069 nan 8.360 nan 0.000 0.514 65 L N 0.967 122.115 121.223 -0.126 0.000 1.978 65 L HA -0.175 4.165 4.340 0.000 0.000 0.218 65 L C -0.811 175.963 176.870 -0.161 0.000 1.075 65 L CA 2.201 56.963 54.840 -0.129 0.000 0.767 65 L CB -1.435 40.552 42.059 -0.119 0.000 0.890 65 L HN 0.146 nan 8.230 nan 0.000 0.434 66 P HA -0.187 nan 4.420 nan 0.000 0.215 66 P C 1.582 178.779 177.300 -0.172 0.000 1.157 66 P CA 1.415 64.393 63.100 -0.203 0.000 0.868 66 P CB -0.083 31.457 31.700 -0.265 0.000 0.788 67 Q N -0.947 118.736 119.800 -0.195 0.000 2.084 67 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 67 Q C 2.440 178.386 176.000 -0.089 0.000 0.978 67 Q CA 1.639 57.362 55.803 -0.134 0.000 0.844 67 Q CB -1.184 27.475 28.738 -0.132 0.000 0.898 67 Q HN 0.270 nan 8.270 nan 0.000 0.426 68 G N 1.521 110.266 108.800 -0.091 0.000 2.421 68 G HA2 -0.223 3.738 3.960 0.000 0.000 0.216 68 G HA3 -0.223 3.738 3.960 0.000 0.000 0.216 68 G C 1.469 176.325 174.900 -0.073 0.000 1.171 68 G CA 0.641 45.698 45.100 -0.071 0.000 0.775 68 G HN 0.209 nan 8.290 nan 0.000 0.543 69 I N 0.147 120.661 120.570 -0.093 0.000 2.226 69 I HA -0.162 4.008 4.170 0.000 0.000 0.245 69 I C 2.852 178.932 176.117 -0.062 0.000 1.100 69 I CA 1.211 62.454 61.300 -0.094 0.000 1.374 69 I CB -0.230 37.704 38.000 -0.110 0.000 1.057 69 I HN 0.126 nan 8.210 nan 0.000 0.413 70 R N 1.263 121.726 120.500 -0.061 0.000 2.081 70 R HA -0.188 4.152 4.340 0.000 0.000 0.235 70 R C 2.373 178.664 176.300 -0.016 0.000 1.131 70 R CA 1.659 57.735 56.100 -0.040 0.000 0.960 70 R CB -0.254 30.014 30.300 -0.052 0.000 0.856 70 R HN 0.351 nan 8.270 nan 0.000 0.436 71 A N 0.281 123.089 122.820 -0.019 0.000 1.877 71 A HA -0.146 4.174 4.320 0.000 0.000 0.216 71 A C 2.253 179.851 177.584 0.023 0.000 1.186 71 A CA 1.995 54.031 52.037 -0.002 0.000 0.620 71 A CB -0.647 18.349 19.000 -0.007 0.000 0.822 71 A HN 0.440 nan 8.150 nan 0.000 0.443 72 S N -0.127 115.589 115.700 0.027 0.000 2.368 72 S HA -0.105 4.365 4.470 0.000 0.000 0.225 72 S C 1.773 176.472 174.600 0.166 0.000 1.030 72 S CA 1.289 59.543 58.200 0.089 0.000 0.999 72 S CB -0.367 62.858 63.200 0.041 0.000 0.844 72 S HN 0.448 nan 8.310 nan 0.000 0.459 73 I N 1.977 122.614 120.570 0.112 0.000 2.335 73 I HA -0.163 4.007 4.170 0.000 0.000 0.251 73 I C 2.477 178.647 176.117 0.088 0.000 1.129 73 I CA 0.973 62.356 61.300 0.137 0.000 1.402 73 I CB -1.681 36.356 38.000 0.062 0.000 1.069 73 I HN 0.231 nan 8.210 nan 0.000 0.424 74 A N 0.299 123.151 122.820 0.054 0.000 1.930 74 A HA -0.091 4.229 4.320 0.000 0.000 0.215 74 A C 2.427 180.026 177.584 0.024 0.000 1.176 74 A CA 0.591 52.645 52.037 0.028 0.000 0.632 74 A CB -0.210 18.799 19.000 0.015 0.000 0.819 74 A HN 0.193 nan 8.150 nan 0.000 0.445 75 R N 0.406 120.930 120.500 0.040 0.000 2.082 75 R HA -0.012 4.328 4.340 0.000 0.000 0.228 75 R C 0.129 176.425 176.300 -0.007 0.000 1.140 75 R CA 1.153 57.268 56.100 0.026 0.000 0.920 75 R CB -0.807 29.522 30.300 0.049 0.000 0.828 75 R HN 0.518 nan 8.270 nan 0.000 0.430 76 N N -0.365 118.325 118.700 -0.015 0.000 2.725 76 N HA 0.207 4.947 4.740 0.000 0.000 0.312 76 N C -0.628 174.716 175.510 -0.277 0.000 1.295 76 N CA -0.294 52.640 53.050 -0.193 0.000 0.914 76 N CB 0.774 39.042 38.487 -0.365 0.000 1.177 76 N HN -0.118 nan 8.380 nan 0.000 0.601 77 T N 0.797 115.074 114.554 -0.462 0.000 2.792 77 T HA 0.554 4.904 4.350 0.000 0.000 0.280 77 T C -1.142 173.245 174.700 -0.522 0.000 0.990 77 T CA -0.219 61.683 62.100 -0.329 0.000 0.960 77 T CB 0.133 68.894 68.868 -0.178 0.000 0.939 77 T HN 0.214 nan 8.240 nan 0.000 0.439 78 Y N 0.587 120.883 120.300 -0.007 0.000 2.545 78 Y HA 0.374 4.924 4.550 0.000 0.000 0.348 78 Y C 1.084 176.979 175.900 -0.008 0.000 1.002 78 Y CA -1.186 56.910 58.100 -0.006 0.000 1.039 78 Y CB 1.520 39.975 38.460 -0.008 0.000 1.271 78 Y HN 0.550 nan 8.280 nan 0.000 0.467 79 D N 0.879 121.378 120.400 0.165 0.000 2.271 79 D HA 0.301 4.941 4.640 0.000 0.000 0.206 79 D C 0.053 176.394 176.300 0.067 0.000 0.967 79 D CA 0.823 54.873 54.000 0.084 0.000 0.867 79 D CB 0.651 41.485 40.800 0.056 0.000 0.960 79 D HN 0.484 nan 8.370 nan 0.000 0.509 80 A N 0.223 123.090 122.820 0.077 0.000 2.605 80 A HA 0.517 4.837 4.320 0.000 0.000 0.294 80 A C -1.631 175.940 177.584 -0.020 0.000 1.062 80 A CA -0.606 51.444 52.037 0.021 0.000 0.682 80 A CB 1.960 20.963 19.000 0.004 0.000 1.278 80 A HN -0.049 nan 8.150 nan 0.000 0.410 81 V N 1.903 121.779 119.914 -0.063 0.000 2.841 81 V HA 0.810 4.930 4.120 0.000 0.000 0.310 81 V C -1.485 174.548 176.094 -0.102 0.000 1.090 81 V CA -0.773 61.453 62.300 -0.125 0.000 0.930 81 V CB 1.674 33.396 31.823 -0.169 0.000 1.014 81 V HN 0.788 nan 8.190 nan 0.000 0.425 82 I N 5.672 126.182 120.570 -0.099 0.000 2.389 82 I HA 0.577 4.747 4.170 0.000 0.000 0.288 82 I C 0.671 176.721 176.117 -0.112 0.000 0.999 82 I CA -0.556 60.687 61.300 -0.094 0.000 1.129 82 I CB 1.791 39.782 38.000 -0.015 0.000 1.288 82 I HN 0.788 nan 8.210 nan 0.000 0.444 83 G N 7.553 116.251 108.800 -0.169 0.000 2.329 83 G HA2 0.686 4.646 3.960 0.000 0.000 0.309 83 G HA3 0.686 4.646 3.960 0.000 0.000 0.309 83 G C -0.600 174.189 174.900 -0.184 0.000 1.110 83 G CA -0.324 44.684 45.100 -0.154 0.000 0.923 83 G HN 0.506 nan 8.290 nan 0.000 0.430 84 I N 2.150 122.679 120.570 -0.068 0.000 2.436 84 I HA 0.679 4.849 4.170 0.000 0.000 0.289 84 I C 0.479 176.625 176.117 0.049 0.000 1.010 84 I CA -0.575 60.712 61.300 -0.022 0.000 1.098 84 I CB 2.295 40.371 38.000 0.127 0.000 1.266 84 I HN 0.617 nan 8.210 nan 0.000 0.434 85 G N 4.501 113.318 108.800 0.028 0.000 2.677 85 G HA2 0.638 4.598 3.960 0.000 0.000 0.291 85 G HA3 0.638 4.598 3.960 0.000 0.000 0.291 85 G C -1.919 173.032 174.900 0.085 0.000 1.435 85 G CA -0.411 44.730 45.100 0.068 0.000 0.826 85 G HN 0.268 nan 8.290 nan 0.000 0.491 86 V N 1.069 121.052 119.914 0.115 0.000 2.447 86 V HA 0.471 4.591 4.120 0.000 0.000 0.292 86 V C -0.414 175.765 176.094 0.141 0.000 1.021 86 V CA -0.469 61.910 62.300 0.131 0.000 0.850 86 V CB 1.270 33.178 31.823 0.142 0.000 1.005 86 V HN 0.605 nan 8.190 nan 0.000 0.426 87 L N 6.156 127.476 121.223 0.162 0.000 2.296 87 L HA 0.635 4.975 4.340 0.000 0.000 0.286 87 L C -0.550 176.526 176.870 0.343 0.000 1.023 87 L CA -0.253 54.731 54.840 0.240 0.000 0.812 87 L CB 1.669 43.846 42.059 0.197 0.000 1.223 87 L HN 0.473 nan 8.230 nan 0.000 0.421 88 I N 3.402 124.114 120.570 0.235 0.000 2.474 88 I HA 0.323 4.493 4.170 0.000 0.000 0.294 88 I C 0.133 176.121 176.117 -0.214 0.000 1.005 88 I CA -1.087 60.216 61.300 0.006 0.000 1.113 88 I CB 1.754 39.772 38.000 0.029 0.000 1.289 88 I HN 0.440 nan 8.210 nan 0.000 0.436 89 K N 3.755 123.690 120.400 -0.774 0.000 2.484 89 K HA 0.185 4.505 4.320 0.000 0.000 0.280 89 K C 0.111 176.562 176.600 -0.250 0.000 1.013 89 K CA 0.259 56.042 56.287 -0.840 0.000 1.029 89 K CB 0.833 32.849 32.500 -0.807 0.000 0.902 89 K HN 0.900 nan 8.250 nan 0.000 0.481 90 G N 1.256 110.010 108.800 -0.076 0.000 3.039 90 G HA2 0.165 4.126 3.960 0.000 0.000 0.159 90 G HA3 0.165 4.126 3.960 0.000 0.000 0.159 90 G C 0.382 175.281 174.900 -0.001 0.000 1.284 90 G CA -0.339 44.762 45.100 0.001 0.000 0.996 90 G HN 0.524 nan 8.290 nan 0.000 0.592 91 S N -0.676 115.037 115.700 0.021 0.000 2.524 91 S HA 0.150 4.620 4.470 0.000 0.000 0.216 91 S C 1.262 175.884 174.600 0.037 0.000 0.987 91 S CA 0.767 58.977 58.200 0.017 0.000 0.909 91 S CB -0.015 63.192 63.200 0.011 0.000 0.781 91 S HN 0.937 nan 8.310 nan 0.000 0.521 92 T N -1.023 113.571 114.554 0.066 0.000 2.876 92 T HA 0.440 4.790 4.350 0.000 0.000 0.277 92 T C 0.802 175.584 174.700 0.137 0.000 0.997 92 T CA -0.750 61.406 62.100 0.094 0.000 0.966 92 T CB 0.554 69.476 68.868 0.091 0.000 1.312 92 T HN -0.155 nan 8.240 nan 0.000 0.598 93 M N 0.140 119.840 119.600 0.166 0.000 2.561 93 M HA 0.114 4.594 4.480 0.000 0.000 0.238 93 M C 1.625 178.040 176.300 0.191 0.000 1.131 93 M CA 0.530 55.914 55.300 0.139 0.000 1.046 93 M CB -1.797 30.932 32.600 0.215 0.000 1.532 93 M HN 0.875 nan 8.290 nan 0.000 0.497 94 H N 0.756 119.913 119.070 0.145 0.000 2.321 94 H HA -0.255 4.301 4.556 0.000 0.000 0.295 94 H C 1.738 177.135 175.328 0.115 0.000 1.102 94 H CA 2.614 58.743 56.048 0.135 0.000 1.266 94 H CB -0.345 29.473 29.762 0.092 0.000 1.363 94 H HN 0.344 nan 8.280 nan 0.000 0.492 95 F N 1.342 121.300 119.950 0.014 0.000 2.095 95 F HA -0.191 4.336 4.527 0.000 0.000 0.298 95 F C 2.147 177.874 175.800 -0.121 0.000 1.104 95 F CA 2.002 59.963 58.000 -0.066 0.000 1.232 95 F CB -0.316 38.674 39.000 -0.017 0.000 0.987 95 F HN 0.198 nan 8.300 nan 0.000 0.475 96 E N -0.349 119.707 120.200 -0.239 0.000 2.051 96 E HA -0.216 4.134 4.350 0.000 0.000 0.192 96 E C 2.020 178.335 176.600 -0.474 0.000 0.991 96 E CA 2.138 58.260 56.400 -0.463 0.000 0.799 96 E CB -0.712 28.705 29.700 -0.471 0.000 0.748 96 E HN 0.554 nan 8.360 nan 0.000 0.449 97 Y N 0.143 120.378 120.300 -0.110 0.000 2.200 97 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 97 Y C 2.126 177.970 175.900 -0.093 0.000 1.137 97 Y CA 0.621 58.671 58.100 -0.082 0.000 1.163 97 Y CB -0.442 37.987 38.460 -0.052 0.000 0.988 97 Y HN 0.040 nan 8.280 nan 0.000 0.518 98 I N -1.109 119.420 120.570 -0.069 0.000 2.226 98 I HA -0.309 3.861 4.170 0.000 0.000 0.245 98 I C 2.320 178.398 176.117 -0.064 0.000 1.100 98 I CA 1.382 62.658 61.300 -0.039 0.000 1.374 98 I CB -0.543 37.324 38.000 -0.221 0.000 1.057 98 I HN 0.098 nan 8.210 nan 0.000 0.413 99 S N 0.242 115.782 115.700 -0.267 0.000 2.353 99 S HA -0.274 4.197 4.470 0.000 0.000 0.222 99 S C 1.958 176.464 174.600 -0.156 0.000 1.035 99 S CA 1.688 59.704 58.200 -0.307 0.000 1.025 99 S CB -0.355 62.477 63.200 -0.613 0.000 0.902 99 S HN 0.459 nan 8.310 nan 0.000 0.440 100 E N 0.939 121.079 120.200 -0.100 0.000 2.058 100 E HA -0.174 4.176 4.350 0.000 0.000 0.194 100 E C 2.178 178.866 176.600 0.147 0.000 0.997 100 E CA 1.086 57.513 56.400 0.044 0.000 0.801 100 E CB -0.241 29.513 29.700 0.090 0.000 0.746 100 E HN 0.474 nan 8.360 nan 0.000 0.450 101 A N 0.380 123.276 122.820 0.127 0.000 1.933 101 A HA -0.117 4.203 4.320 0.000 0.000 0.218 101 A C 2.363 179.940 177.584 -0.012 0.000 1.175 101 A CA 1.319 53.429 52.037 0.122 0.000 0.628 101 A CB -0.464 18.698 19.000 0.271 0.000 0.814 101 A HN 0.226 nan 8.150 nan 0.000 0.444 102 V N -0.566 119.318 119.914 -0.051 0.000 2.379 102 V HA -0.182 3.938 4.120 0.000 0.000 0.245 102 V C 2.559 178.572 176.094 -0.135 0.000 1.044 102 V CA 1.774 63.989 62.300 -0.141 0.000 1.036 102 V CB -0.581 31.172 31.823 -0.117 0.000 0.664 102 V HN 0.361 nan 8.190 nan 0.000 0.453 103 V N -0.410 119.427 119.914 -0.128 0.000 2.295 103 V HA -0.267 3.853 4.120 0.000 0.000 0.246 103 V C 2.433 178.401 176.094 -0.211 0.000 1.049 103 V CA 2.039 64.228 62.300 -0.185 0.000 1.024 103 V CB -0.876 30.815 31.823 -0.221 0.000 0.648 103 V HN 0.608 nan 8.190 nan 0.000 0.447 104 H N 0.186 119.203 119.070 -0.089 0.000 2.387 104 H HA -0.087 4.469 4.556 0.000 0.000 0.299 104 H C 2.394 177.662 175.328 -0.099 0.000 1.090 104 H CA 1.656 57.658 56.048 -0.078 0.000 1.332 104 H CB -0.540 29.188 29.762 -0.057 0.000 1.386 104 H HN 0.497 nan 8.280 nan 0.000 0.516 105 G N 0.960 109.742 108.800 -0.031 0.000 2.421 105 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 105 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 105 G C 1.949 176.779 174.900 -0.116 0.000 1.171 105 G CA 0.543 45.577 45.100 -0.109 0.000 0.775 105 G HN 0.250 nan 8.290 nan 0.000 0.543 106 L N -0.527 120.617 121.223 -0.132 0.000 2.046 106 L HA -0.076 4.264 4.340 0.000 0.000 0.208 106 L C 2.827 179.633 176.870 -0.106 0.000 1.077 106 L CA 1.438 56.199 54.840 -0.130 0.000 0.747 106 L CB -0.343 41.626 42.059 -0.150 0.000 0.896 106 L HN 0.284 nan 8.230 nan 0.000 0.432 107 M N -0.009 119.530 119.600 -0.102 0.000 2.117 107 M HA -0.206 4.274 4.480 0.000 0.000 0.262 107 M C 2.368 178.637 176.300 -0.052 0.000 1.065 107 M CA 1.723 56.975 55.300 -0.080 0.000 1.114 107 M CB -0.434 32.114 32.600 -0.087 0.000 1.361 107 M HN 0.014 nan 8.290 nan 0.000 0.408 108 R N -0.651 119.824 120.500 -0.041 0.000 2.073 108 R HA -0.126 4.214 4.340 0.000 0.000 0.234 108 R C 1.850 178.125 176.300 -0.043 0.000 1.134 108 R CA 2.071 58.152 56.100 -0.032 0.000 0.952 108 R CB -0.611 29.672 30.300 -0.029 0.000 0.850 108 R HN 0.358 nan 8.270 nan 0.000 0.433 109 V N 0.587 120.465 119.914 -0.059 0.000 2.332 109 V HA -0.199 3.921 4.120 0.000 0.000 0.248 109 V C 2.406 178.472 176.094 -0.046 0.000 1.055 109 V CA 2.125 64.391 62.300 -0.058 0.000 1.038 109 V CB -0.897 30.881 31.823 -0.076 0.000 0.651 109 V HN 0.705 nan 8.190 nan 0.000 0.450 110 G N -0.607 108.162 108.800 -0.051 0.000 2.402 110 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 110 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 110 G C 1.564 176.446 174.900 -0.030 0.000 1.162 110 G CA 0.729 45.804 45.100 -0.042 0.000 0.777 110 G HN 0.457 nan 8.290 nan 0.000 0.539 111 L N 0.312 121.517 121.223 -0.029 0.000 2.093 111 L HA -0.023 4.317 4.340 0.000 0.000 0.208 111 L C 2.477 179.337 176.870 -0.017 0.000 1.085 111 L CA 0.970 55.798 54.840 -0.021 0.000 0.755 111 L CB -0.349 41.699 42.059 -0.018 0.000 0.904 111 L HN 0.092 nan 8.230 nan 0.000 0.435 112 D N -0.251 120.138 120.400 -0.020 0.000 2.097 112 D HA -0.154 4.486 4.640 0.000 0.000 0.197 112 D C 2.397 178.689 176.300 -0.013 0.000 0.984 112 D CA 1.816 55.806 54.000 -0.017 0.000 0.826 112 D CB -0.058 40.730 40.800 -0.021 0.000 0.973 112 D HN 0.289 nan 8.370 nan 0.000 0.460 113 S N -1.227 114.465 115.700 -0.014 0.000 2.446 113 S HA 0.169 4.639 4.470 0.000 0.000 0.225 113 S C 1.874 176.472 174.600 -0.003 0.000 1.016 113 S CA 1.087 59.283 58.200 -0.006 0.000 0.943 113 S CB 0.318 63.516 63.200 -0.003 0.000 0.786 113 S HN 0.345 nan 8.310 nan 0.000 0.508 114 G N 0.265 109.061 108.800 -0.007 0.000 2.176 114 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 114 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 114 G C 0.028 174.928 174.900 -0.001 0.000 0.979 114 G CA 0.111 45.209 45.100 -0.004 0.000 0.641 114 G HN 0.779 nan 8.290 nan 0.000 0.530 115 V N 1.895 121.810 119.914 0.001 0.000 2.407 115 V HA 0.453 4.573 4.120 0.000 0.000 0.278 115 V C -1.643 174.446 176.094 -0.008 0.000 1.037 115 V CA -1.667 60.638 62.300 0.008 0.000 0.900 115 V CB 1.528 33.367 31.823 0.027 0.000 0.983 115 V HN 0.092 nan 8.190 nan 0.000 0.459 116 P HA 0.113 nan 4.420 nan 0.000 0.263 116 P C -0.755 176.522 177.300 -0.039 0.000 1.195 116 P CA 0.191 63.278 63.100 -0.023 0.000 0.762 116 P CB 0.471 32.161 31.700 -0.016 0.000 0.799 117 V N 6.218 126.097 119.914 -0.057 0.000 2.378 117 V HA 0.241 4.361 4.120 0.000 0.000 0.288 117 V C 0.259 176.291 176.094 -0.103 0.000 1.016 117 V CA -0.589 61.661 62.300 -0.084 0.000 0.840 117 V CB 1.273 33.041 31.823 -0.093 0.000 0.994 117 V HN 0.360 nan 8.190 nan 0.000 0.431 118 I N 5.154 125.654 120.570 -0.118 0.000 2.395 118 I HA 0.283 4.453 4.170 0.000 0.000 0.289 118 I C -0.059 175.893 176.117 -0.275 0.000 1.023 118 I CA -0.343 60.864 61.300 -0.154 0.000 1.350 118 I CB 1.400 39.340 38.000 -0.099 0.000 1.409 118 I HN 0.478 nan 8.210 nan 0.000 0.507 119 L N 6.821 127.843 121.223 -0.334 0.000 2.312 119 L HA 0.493 4.833 4.340 0.000 0.000 0.287 119 L C 0.832 177.162 176.870 -0.899 0.000 1.091 119 L CA 0.463 55.039 54.840 -0.440 0.000 0.846 119 L CB 0.201 42.089 42.059 -0.286 0.000 1.219 119 L HN 0.692 nan 8.230 nan 0.000 0.439 120 G N 6.280 114.462 108.800 -1.031 0.000 4.291 120 G HA2 0.225 4.185 3.960 0.000 0.000 0.304 120 G HA3 0.225 4.185 3.960 0.000 0.000 0.304 120 G C -0.197 174.190 174.900 -0.856 0.000 1.264 120 G CA -0.329 43.621 45.100 -1.917 0.000 1.039 120 G HN 0.464 nan 8.290 nan 0.000 0.578 121 L N 1.224 122.151 121.223 -0.493 0.000 2.275 121 L HA 0.540 4.880 4.340 0.000 0.000 0.288 121 L C -0.578 176.271 176.870 -0.036 0.000 1.046 121 L CA -0.572 54.158 54.840 -0.184 0.000 0.805 121 L CB 1.619 43.582 42.059 -0.161 0.000 1.193 121 L HN 0.012 nan 8.230 nan 0.000 0.426 122 L N 3.983 125.245 121.223 0.065 0.000 2.296 122 L HA 0.408 4.748 4.340 0.000 0.000 0.286 122 L C 0.059 177.004 176.870 0.126 0.000 1.023 122 L CA -0.499 54.413 54.840 0.121 0.000 0.812 122 L CB 1.894 44.041 42.059 0.147 0.000 1.223 122 L HN 0.577 nan 8.230 nan 0.000 0.421 123 T N 0.625 115.268 114.554 0.148 0.000 3.060 123 T HA 0.536 4.886 4.350 0.000 0.000 0.367 123 T C -0.285 174.594 174.700 0.297 0.000 1.229 123 T CA -0.684 61.580 62.100 0.274 0.000 1.104 123 T CB 0.688 69.644 68.868 0.146 0.000 1.083 123 T HN 0.317 nan 8.240 nan 0.000 0.524 124 V N 1.593 121.637 119.914 0.216 0.000 2.994 124 V HA 0.588 4.708 4.120 0.000 0.000 0.318 124 V C 0.722 176.740 176.094 -0.128 0.000 1.085 124 V CA -1.225 61.109 62.300 0.058 0.000 0.998 124 V CB 1.335 33.185 31.823 0.045 0.000 1.063 124 V HN 0.459 nan 8.190 nan 0.000 0.447 125 L N 1.820 122.968 121.223 -0.125 0.000 2.341 125 L HA 0.268 4.608 4.340 0.000 0.000 0.214 125 L C 0.658 177.432 176.870 -0.160 0.000 1.115 125 L CA 1.279 56.001 54.840 -0.198 0.000 0.820 125 L CB -1.888 40.099 42.059 -0.121 0.000 0.944 125 L HN 1.136 nan 8.230 nan 0.000 0.452 126 N N -3.988 114.658 118.700 -0.091 0.000 3.046 126 N HA 0.070 4.810 4.740 0.000 0.000 0.243 126 N C 0.393 175.892 175.510 -0.018 0.000 1.452 126 N CA -0.636 52.380 53.050 -0.057 0.000 0.882 126 N CB 0.738 39.195 38.487 -0.050 0.000 1.425 126 N HN -0.274 nan 8.380 nan 0.000 0.517 127 E N 0.202 120.400 120.200 -0.002 0.000 2.070 127 E HA -0.242 4.108 4.350 0.000 0.000 0.197 127 E C 0.667 177.282 176.600 0.025 0.000 1.004 127 E CA 1.951 58.362 56.400 0.019 0.000 0.805 127 E CB -0.159 29.552 29.700 0.019 0.000 0.744 127 E HN 0.670 nan 8.360 nan 0.000 0.451 128 E N 0.790 120.998 120.200 0.014 0.000 2.086 128 E HA -0.228 4.122 4.350 0.000 0.000 0.200 128 E C 2.160 178.788 176.600 0.047 0.000 1.012 128 E CA 1.481 57.894 56.400 0.022 0.000 0.812 128 E CB -0.301 29.393 29.700 -0.011 0.000 0.743 128 E HN 0.334 nan 8.360 nan 0.000 0.453 129 Q N -0.130 119.684 119.800 0.024 0.000 2.135 129 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 129 Q C 2.243 178.291 176.000 0.081 0.000 0.981 129 Q CA 1.339 57.170 55.803 0.048 0.000 0.856 129 Q CB -0.241 28.507 28.738 0.017 0.000 0.902 129 Q HN 0.344 nan 8.270 nan 0.000 0.425 130 A N 0.882 123.736 122.820 0.057 0.000 1.841 130 A HA -0.167 4.154 4.320 0.000 0.000 0.214 130 A C 1.996 179.605 177.584 0.043 0.000 1.195 130 A CA 1.032 53.099 52.037 0.050 0.000 0.611 130 A CB -0.600 18.435 19.000 0.058 0.000 0.835 130 A HN 0.224 nan 8.150 nan 0.000 0.443 131 L N -1.501 119.756 121.223 0.056 0.000 2.043 131 L HA -0.206 4.134 4.340 0.000 0.000 0.212 131 L C 2.380 179.286 176.870 0.060 0.000 1.075 131 L CA 1.981 56.850 54.840 0.048 0.000 0.752 131 L CB -1.678 40.414 42.059 0.056 0.000 0.891 131 L HN 0.610 nan 8.230 nan 0.000 0.432 132 Y N 0.667 120.950 120.300 -0.028 0.000 2.165 132 Y HA -0.239 4.312 4.550 0.000 0.000 0.286 132 Y C 2.599 178.475 175.900 -0.040 0.000 1.155 132 Y CA 1.656 59.743 58.100 -0.021 0.000 1.164 132 Y CB -0.131 38.323 38.460 -0.009 0.000 0.978 132 Y HN 0.100 nan 8.280 nan 0.000 0.513 133 R N -0.492 119.971 120.500 -0.062 0.000 2.323 133 R HA 0.146 4.486 4.340 0.000 0.000 0.198 133 R C 1.576 177.708 176.300 -0.281 0.000 0.988 133 R CA 0.533 56.440 56.100 -0.322 0.000 1.041 133 R CB -0.073 29.923 30.300 -0.506 0.000 0.926 133 R HN 0.300 nan 8.270 nan 0.000 0.476 134 A N -0.182 122.536 122.820 -0.170 0.000 2.345 134 A HA 0.345 4.665 4.320 0.000 0.000 0.225 134 A C 1.298 178.784 177.584 -0.163 0.000 1.243 134 A CA 0.442 52.388 52.037 -0.152 0.000 0.875 134 A CB 0.169 19.124 19.000 -0.075 0.000 0.929 134 A HN 0.347 nan 8.150 nan 0.000 0.502 135 G N -1.528 107.154 108.800 -0.198 0.000 2.176 135 G HA2 -0.184 3.776 3.960 0.000 0.000 0.253 135 G HA3 -0.184 3.776 3.960 0.000 0.000 0.253 135 G C -0.019 174.802 174.900 -0.132 0.000 0.979 135 G CA 0.358 45.344 45.100 -0.190 0.000 0.641 135 G HN 0.330 nan 8.290 nan 0.000 0.530 136 L N 0.390 121.558 121.223 -0.091 0.000 2.469 136 L HA 0.500 4.841 4.340 0.000 0.000 0.253 136 L C 1.351 178.230 176.870 0.015 0.000 1.143 136 L CA 0.416 55.239 54.840 -0.029 0.000 0.804 136 L CB -0.116 41.943 42.059 -0.000 0.000 1.214 136 L HN 0.419 nan 8.230 nan 0.000 0.476 137 N N 0.739 119.473 118.700 0.056 0.000 2.707 137 N HA -0.245 4.495 4.740 0.000 0.000 0.253 137 N C 0.823 176.439 175.510 0.177 0.000 0.998 137 N CA 0.327 53.447 53.050 0.117 0.000 0.751 137 N CB -1.098 37.485 38.487 0.160 0.000 0.920 137 N HN 1.057 nan 8.380 nan 0.000 0.539 138 G N -2.067 106.779 108.800 0.076 0.000 2.179 138 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 138 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 138 G C 0.473 175.328 174.900 -0.075 0.000 0.977 138 G CA 0.177 45.321 45.100 0.074 0.000 0.641 138 G HN 0.801 nan 8.290 nan 0.000 0.533 139 G N -0.918 107.642 108.800 -0.401 0.000 2.580 139 G HA2 0.548 4.508 3.960 0.000 0.000 0.278 139 G HA3 0.548 4.508 3.960 0.000 0.000 0.278 139 G C -0.354 174.323 174.900 -0.372 0.000 1.212 139 G CA 0.096 44.611 45.100 -0.976 0.000 0.939 139 G HN 0.931 nan 8.290 nan 0.000 0.513 140 H N 0.121 118.969 119.070 -0.369 0.000 2.517 140 H HA 0.306 4.862 4.556 0.000 0.000 0.317 140 H C 0.167 175.435 175.328 -0.100 0.000 1.080 140 H CA -0.857 55.077 56.048 -0.190 0.000 1.301 140 H CB 0.876 30.534 29.762 -0.173 0.000 1.425 140 H HN 0.338 nan 8.280 nan 0.000 0.471 141 N N 3.397 121.719 118.700 -0.630 0.000 2.431 141 N HA -0.057 4.683 4.740 0.000 0.000 0.265 141 N C 0.085 175.082 175.510 -0.855 0.000 1.184 141 N CA 0.276 52.995 53.050 -0.551 0.000 0.943 141 N CB 0.215 38.478 38.487 -0.373 0.000 1.080 141 N HN 0.701 nan 8.380 nan 0.000 0.477 142 H N 1.955 120.502 119.070 -0.873 0.000 2.524 142 H HA 0.092 4.649 4.556 0.000 0.000 0.282 142 H C 1.790 176.175 175.328 -1.571 0.000 1.016 142 H CA 1.068 56.486 56.048 -1.051 0.000 1.270 142 H CB -0.009 29.231 29.762 -0.870 0.000 1.394 142 H HN 0.726 nan 8.280 nan 0.000 0.568 143 G N 0.306 108.455 108.800 -1.086 0.000 2.450 143 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 143 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 143 G C 1.479 176.159 174.900 -0.367 0.000 1.130 143 G CA 0.863 45.549 45.100 -0.691 0.000 0.760 143 G HN 0.475 nan 8.290 nan 0.000 0.557 144 N N 0.824 119.305 118.700 -0.366 0.000 2.043 144 N HA -0.128 4.612 4.740 0.000 0.000 0.193 144 N C 1.644 177.091 175.510 -0.105 0.000 1.037 144 N CA 1.250 54.197 53.050 -0.172 0.000 0.851 144 N CB -0.159 38.237 38.487 -0.152 0.000 1.027 144 N HN 0.185 nan 8.380 nan 0.000 0.422 145 D N 0.448 120.727 120.400 -0.200 0.000 2.123 145 D HA -0.173 4.467 4.640 0.000 0.000 0.196 145 D C 1.681 178.038 176.300 0.096 0.000 0.992 145 D CA 0.909 54.874 54.000 -0.058 0.000 0.833 145 D CB -0.386 40.358 40.800 -0.095 0.000 0.954 145 D HN 0.448 nan 8.370 nan 0.000 0.455 146 W N 1.481 122.787 121.300 0.010 0.000 2.363 146 W HA 0.037 4.697 4.660 0.000 0.000 0.296 146 W C 2.587 179.096 176.519 -0.017 0.000 1.212 146 W CA 0.763 58.107 57.345 -0.000 0.000 1.260 146 W CB -1.519 27.945 29.460 0.007 0.000 1.131 146 W HN 0.026 nan 8.180 nan 0.000 0.530 147 G N 0.189 109.099 108.800 0.183 0.000 2.446 147 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 147 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 147 G C 1.755 176.651 174.900 -0.006 0.000 1.168 147 G CA 1.644 46.801 45.100 0.096 0.000 0.771 147 G HN 0.238 nan 8.290 nan 0.000 0.551 148 S N 1.056 116.754 115.700 -0.003 0.000 2.382 148 S HA 0.002 4.472 4.470 0.000 0.000 0.228 148 S C 2.770 177.290 174.600 -0.135 0.000 1.027 148 S CA 1.181 59.278 58.200 -0.171 0.000 0.991 148 S CB -0.365 62.868 63.200 0.055 0.000 0.823 148 S HN 0.598 nan 8.310 nan 0.000 0.469 149 A N 1.648 124.469 122.820 0.000 0.000 1.902 149 A HA 0.106 4.426 4.320 0.000 0.000 0.217 149 A C 2.360 179.934 177.584 -0.016 0.000 1.181 149 A CA 1.689 53.736 52.037 0.017 0.000 0.623 149 A CB -1.097 17.955 19.000 0.086 0.000 0.818 149 A HN 0.509 nan 8.150 nan 0.000 0.443 150 A N -0.474 122.341 122.820 -0.009 0.000 1.877 150 A HA -0.034 4.286 4.320 0.000 0.000 0.216 150 A C 2.246 179.798 177.584 -0.053 0.000 1.186 150 A CA 1.894 53.919 52.037 -0.020 0.000 0.620 150 A CB -1.077 17.924 19.000 0.001 0.000 0.822 150 A HN 0.409 nan 8.150 nan 0.000 0.443 151 V N 0.070 119.912 119.914 -0.119 0.000 2.287 151 V HA -0.305 3.815 4.120 0.000 0.000 0.248 151 V C 2.563 178.596 176.094 -0.102 0.000 1.053 151 V CA 2.447 64.659 62.300 -0.146 0.000 1.027 151 V CB -0.785 30.826 31.823 -0.353 0.000 0.646 151 V HN 0.769 nan 8.190 nan 0.000 0.447 152 E N -0.519 119.613 120.200 -0.113 0.000 2.058 152 E HA -0.251 4.099 4.350 0.000 0.000 0.194 152 E C 2.285 178.869 176.600 -0.027 0.000 0.997 152 E CA 1.541 57.909 56.400 -0.055 0.000 0.801 152 E CB -0.075 29.601 29.700 -0.040 0.000 0.746 152 E HN 0.362 nan 8.360 nan 0.000 0.450 153 M N -0.109 119.476 119.600 -0.025 0.000 2.229 153 M HA -0.034 4.446 4.480 0.000 0.000 0.264 153 M C 2.342 178.637 176.300 -0.009 0.000 1.063 153 M CA 1.322 56.614 55.300 -0.014 0.000 1.114 153 M CB -1.172 31.419 32.600 -0.014 0.000 1.387 153 M HN 0.237 nan 8.290 nan 0.000 0.420 154 G N 0.272 109.067 108.800 -0.010 0.000 2.418 154 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 154 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 154 G C 1.705 176.607 174.900 0.004 0.000 1.158 154 G CA 0.409 45.511 45.100 0.003 0.000 0.771 154 G HN 0.386 nan 8.290 nan 0.000 0.545 155 L N 0.043 121.265 121.223 -0.001 0.000 2.005 155 L HA -0.038 4.302 4.340 0.000 0.000 0.207 155 L C 2.909 179.781 176.870 0.003 0.000 1.072 155 L CA 1.291 56.133 54.840 0.003 0.000 0.744 155 L CB -0.361 41.700 42.059 0.004 0.000 0.895 155 L HN 0.146 nan 8.230 nan 0.000 0.433 156 K N 0.117 120.517 120.400 0.001 0.000 2.281 156 K HA -0.148 4.172 4.320 0.000 0.000 0.203 156 K C 2.055 178.655 176.600 0.001 0.000 1.046 156 K CA 1.166 57.454 56.287 0.001 0.000 0.938 156 K CB -0.188 32.312 32.500 -0.000 0.000 0.737 156 K HN 0.319 nan 8.250 nan 0.000 0.458 157 A N 1.105 123.926 122.820 0.002 0.000 1.970 157 A HA 0.029 4.349 4.320 0.000 0.000 0.216 157 A C 1.232 178.819 177.584 0.004 0.000 1.170 157 A CA 0.617 52.656 52.037 0.003 0.000 0.645 157 A CB -0.105 18.898 19.000 0.005 0.000 0.816 157 A HN 0.073 nan 8.150 nan 0.000 0.447 158 L N 0.000 121.226 121.223 0.005 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.843 54.840 0.004 0.000 0.813 158 L CB 0.000 42.062 42.059 0.006 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502