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_D 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 0.211 0.000 1.165 13 L CA 0.000 54.928 54.840 0.146 0.000 0.813 13 L CB 0.000 42.141 42.059 0.136 0.000 0.961 14 K N 1.853 122.325 120.400 0.121 0.000 2.316 14 K HA 0.790 5.110 4.320 -0.000 0.000 0.251 14 K C -0.063 176.586 176.600 0.082 0.000 0.934 14 K CA -0.832 55.524 56.287 0.116 0.000 0.802 14 K CB 2.992 35.532 32.500 0.065 0.000 1.171 14 K HN 0.667 nan 8.250 nan 0.000 0.426 15 G N 2.698 111.549 108.800 0.084 0.000 4.332 15 G HA2 0.297 4.257 3.960 -0.000 0.000 0.321 15 G HA3 0.297 4.257 3.960 -0.000 0.000 0.321 15 G C -2.179 172.751 174.900 0.050 0.000 1.439 15 G CA -1.180 43.952 45.100 0.053 0.000 0.900 15 G HN 0.260 nan 8.290 nan 0.000 0.515 16 P HA -0.055 nan 4.420 nan 0.000 0.220 16 P C 1.274 178.592 177.300 0.030 0.000 1.148 16 P CA 1.060 64.181 63.100 0.036 0.000 0.803 16 P CB 0.520 32.237 31.700 0.028 0.000 0.782 17 E N -1.264 118.952 120.200 0.027 0.000 2.479 17 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 17 E C 0.296 176.911 176.600 0.024 0.000 1.049 17 E CA -0.252 56.161 56.400 0.021 0.000 0.870 17 E CB -0.092 29.617 29.700 0.015 0.000 0.944 17 E HN 0.254 nan 8.360 nan 0.000 0.492 18 L N 1.915 123.158 121.223 0.033 0.000 2.453 18 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 18 L C 0.523 177.426 176.870 0.056 0.000 1.182 18 L CA 0.206 55.070 54.840 0.040 0.000 0.858 18 L CB 0.440 42.522 42.059 0.038 0.000 1.120 18 L HN -0.070 nan 8.230 nan 0.000 0.474 19 R N 3.737 124.281 120.500 0.074 0.000 2.288 19 R HA 0.504 4.844 4.340 -0.000 0.000 0.326 19 R C -1.126 175.305 176.300 0.219 0.000 0.959 19 R CA -0.889 55.284 56.100 0.123 0.000 0.834 19 R CB 1.508 31.845 30.300 0.062 0.000 1.157 19 R HN 0.362 nan 8.270 nan 0.000 0.470 20 I N 3.432 124.118 120.570 0.192 0.000 2.441 20 I HA 0.286 4.456 4.170 -0.000 0.000 0.295 20 I C -0.575 175.562 176.117 0.034 0.000 0.994 20 I CA -0.883 60.489 61.300 0.120 0.000 1.144 20 I CB 1.717 39.750 38.000 0.055 0.000 1.314 20 I HN 0.351 nan 8.210 nan 0.000 0.445 21 L N 7.759 128.845 121.223 -0.230 0.000 2.329 21 L HA 0.671 5.011 4.340 -0.000 0.000 0.279 21 L C -1.093 175.637 176.870 -0.234 0.000 1.014 21 L CA -0.046 54.502 54.840 -0.486 0.000 0.814 21 L CB 1.035 42.358 42.059 -1.227 0.000 1.257 21 L HN 0.422 nan 8.230 nan 0.000 0.424 22 I N 5.731 126.218 120.570 -0.138 0.000 2.439 22 I HA 0.411 4.581 4.170 -0.000 0.000 0.285 22 I C -1.074 175.025 176.117 -0.031 0.000 1.021 22 I CA -0.770 60.504 61.300 -0.044 0.000 1.091 22 I CB 1.944 39.968 38.000 0.041 0.000 1.242 22 I HN 0.274 nan 8.210 nan 0.000 0.439 23 V N 5.948 125.832 119.914 -0.049 0.000 2.409 23 V HA 0.418 4.537 4.120 -0.000 0.000 0.291 23 V C -0.622 175.469 176.094 -0.005 0.000 1.020 23 V CA -0.609 61.649 62.300 -0.071 0.000 0.848 23 V CB 1.368 33.125 31.823 -0.110 0.000 0.990 23 V HN 0.834 nan 8.190 nan 0.000 0.430 24 H N 2.667 121.732 119.070 -0.008 0.000 2.747 24 H HA 0.917 5.472 4.556 -0.000 0.000 0.371 24 H C -0.208 175.140 175.328 0.034 0.000 1.161 24 H CA -0.291 55.766 56.048 0.015 0.000 1.167 24 H CB 1.625 31.411 29.762 0.039 0.000 1.732 24 H HN 0.745 nan 8.280 nan 0.000 0.544 25 A N 1.676 124.589 122.820 0.154 0.000 2.240 25 A HA 0.455 4.775 4.320 -0.000 0.000 0.292 25 A C 0.725 178.477 177.584 0.279 0.000 1.121 25 A CA -0.817 51.304 52.037 0.139 0.000 0.851 25 A CB 0.492 19.581 19.000 0.148 0.000 1.167 25 A HN 0.891 nan 8.150 nan 0.000 0.503 26 R N -1.579 119.067 120.500 0.244 0.000 2.437 26 R HA 0.143 4.482 4.340 -0.000 0.000 0.257 26 R C -1.040 175.381 176.300 0.201 0.000 0.927 26 R CA -0.037 56.200 56.100 0.227 0.000 1.078 26 R CB 0.203 30.592 30.300 0.147 0.000 1.161 26 R HN 0.680 nan 8.270 nan 0.000 0.529 27 Y N 2.178 122.540 120.300 0.103 0.000 2.359 27 Y HA 0.042 4.592 4.550 -0.000 0.000 0.330 27 Y C 0.568 176.519 175.900 0.086 0.000 1.143 27 Y CA -0.026 58.127 58.100 0.090 0.000 1.318 27 Y CB 0.627 39.147 38.460 0.099 0.000 1.234 27 Y HN 0.152 nan 8.280 nan 0.000 0.522 28 N N 2.896 121.696 118.700 0.166 0.000 2.727 28 N HA -0.235 4.504 4.740 -0.000 0.000 0.251 28 N C 0.675 176.241 175.510 0.094 0.000 1.040 28 N CA 0.368 53.493 53.050 0.125 0.000 0.712 28 N CB -0.999 37.585 38.487 0.162 0.000 0.912 28 N HN 0.609 nan 8.380 nan 0.000 0.545 29 L N 1.024 122.287 121.223 0.066 0.000 2.129 29 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 29 L C 2.516 179.400 176.870 0.024 0.000 1.087 29 L CA 1.868 56.736 54.840 0.047 0.000 0.757 29 L CB -0.152 41.927 42.059 0.033 0.000 0.896 29 L HN 0.333 nan 8.230 nan 0.000 0.434 30 Q N -0.993 118.821 119.800 0.024 0.000 2.181 30 Q HA -0.165 4.175 4.340 -0.000 0.000 0.205 30 Q C 2.208 178.217 176.000 0.014 0.000 0.980 30 Q CA 1.762 57.574 55.803 0.015 0.000 0.862 30 Q CB -0.721 28.028 28.738 0.017 0.000 0.905 30 Q HN 0.600 nan 8.270 nan 0.000 0.429 31 A N 0.349 123.188 122.820 0.031 0.000 1.997 31 A HA 0.102 4.422 4.320 -0.000 0.000 0.212 31 A C 2.151 179.753 177.584 0.029 0.000 1.178 31 A CA 0.077 52.133 52.037 0.031 0.000 0.698 31 A CB -0.203 18.830 19.000 0.054 0.000 0.842 31 A HN 0.221 nan 8.150 nan 0.000 0.458 32 I N -0.227 120.364 120.570 0.036 0.000 2.252 32 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 32 I C 2.428 178.509 176.117 -0.060 0.000 1.102 32 I CA 1.354 62.663 61.300 0.015 0.000 1.385 32 I CB -0.378 37.643 38.000 0.035 0.000 1.064 32 I HN 0.414 nan 8.210 nan 0.000 0.414 33 E N 0.780 120.937 120.200 -0.072 0.000 2.038 33 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 33 E C -0.521 176.039 176.600 -0.068 0.000 1.000 33 E CA 1.592 57.937 56.400 -0.092 0.000 0.803 33 E CB -1.102 28.562 29.700 -0.060 0.000 0.750 33 E HN 0.420 nan 8.360 nan 0.000 0.448 34 P HA -0.176 nan 4.420 nan 0.000 0.216 34 P C 1.257 178.513 177.300 -0.074 0.000 1.150 34 P CA 1.157 64.221 63.100 -0.060 0.000 0.837 34 P CB -0.001 31.663 31.700 -0.060 0.000 0.786 35 L N -1.298 119.892 121.223 -0.056 0.000 2.017 35 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 35 L C 2.389 179.259 176.870 0.001 0.000 1.073 35 L CA 1.451 56.265 54.840 -0.043 0.000 0.745 35 L CB -1.265 40.850 42.059 0.093 0.000 0.894 35 L HN -0.128 nan 8.230 nan 0.000 0.432 36 V N -0.323 119.589 119.914 -0.004 0.000 2.255 36 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 36 V C 2.557 178.646 176.094 -0.009 0.000 1.051 36 V CA 1.778 64.076 62.300 -0.003 0.000 1.018 36 V CB -0.559 31.206 31.823 -0.095 0.000 0.641 36 V HN 0.315 nan 8.190 nan 0.000 0.445 37 K N 0.949 121.329 120.400 -0.034 0.000 2.015 37 K HA -0.163 4.157 4.320 -0.000 0.000 0.216 37 K C 2.186 178.768 176.600 -0.030 0.000 1.052 37 K CA 1.880 58.149 56.287 -0.029 0.000 0.937 37 K CB -1.394 31.083 32.500 -0.039 0.000 0.719 37 K HN 0.488 nan 8.250 nan 0.000 0.446 38 G N -0.007 108.758 108.800 -0.059 0.000 2.469 38 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.219 38 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.219 38 G C 1.606 176.478 174.900 -0.048 0.000 1.150 38 G CA 1.381 46.431 45.100 -0.083 0.000 0.763 38 G HN 0.427 nan 8.290 nan 0.000 0.561 39 A N 0.049 122.859 122.820 -0.016 0.000 1.858 39 A HA 0.052 4.371 4.320 -0.000 0.000 0.216 39 A C 2.650 180.264 177.584 0.050 0.000 1.190 39 A CA 2.082 54.146 52.037 0.045 0.000 0.617 39 A CB -0.839 18.233 19.000 0.120 0.000 0.827 39 A HN 0.293 nan 8.150 nan 0.000 0.443 40 V N 0.037 119.975 119.914 0.040 0.000 2.233 40 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 40 V C 2.456 178.574 176.094 0.039 0.000 1.050 40 V CA 2.476 64.801 62.300 0.041 0.000 1.010 40 V CB -1.051 30.790 31.823 0.031 0.000 0.637 40 V HN 0.652 nan 8.190 nan 0.000 0.444 41 E N -0.151 120.062 120.200 0.021 0.000 2.070 41 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 41 E C 2.308 178.925 176.600 0.028 0.000 1.004 41 E CA 2.026 58.435 56.400 0.015 0.000 0.805 41 E CB -0.338 29.360 29.700 -0.004 0.000 0.744 41 E HN 0.606 nan 8.360 nan 0.000 0.451 42 T N 0.870 115.447 114.554 0.038 0.000 2.684 42 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 42 T C 1.883 176.684 174.700 0.169 0.000 1.036 42 T CA 1.311 63.455 62.100 0.074 0.000 1.148 42 T CB -0.149 68.771 68.868 0.086 0.000 0.863 42 T HN 0.149 nan 8.240 nan 0.000 0.436 43 M N 0.140 119.846 119.600 0.177 0.000 2.080 43 M HA -0.049 4.431 4.480 -0.000 0.000 0.260 43 M C 2.264 178.662 176.300 0.164 0.000 1.068 43 M CA 1.695 57.127 55.300 0.220 0.000 1.109 43 M CB -0.562 32.103 32.600 0.109 0.000 1.342 43 M HN 0.236 nan 8.290 nan 0.000 0.405 44 I N -0.129 120.495 120.570 0.091 0.000 2.133 44 I HA -0.268 3.902 4.170 -0.000 0.000 0.238 44 I C 2.226 178.360 176.117 0.029 0.000 1.074 44 I CA 1.563 62.896 61.300 0.056 0.000 1.342 44 I CB -0.408 37.614 38.000 0.037 0.000 1.053 44 I HN 0.321 nan 8.210 nan 0.000 0.404 45 E N 0.488 120.694 120.200 0.010 0.000 2.072 45 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 45 E C 1.955 178.511 176.600 -0.074 0.000 0.985 45 E CA 0.876 57.263 56.400 -0.023 0.000 0.801 45 E CB 0.130 29.816 29.700 -0.023 0.000 0.750 45 E HN 0.259 nan 8.360 nan 0.000 0.452 46 K N -0.181 120.137 120.400 -0.135 0.000 2.334 46 K HA 0.061 4.381 4.320 -0.000 0.000 0.195 46 K C 0.735 176.997 176.600 -0.564 0.000 1.045 46 K CA 0.748 56.819 56.287 -0.359 0.000 1.004 46 K CB 0.334 32.534 32.500 -0.499 0.000 0.837 46 K HN 0.269 nan 8.250 nan 0.000 0.510 47 H N -0.003 119.072 119.070 0.010 0.000 2.923 47 H HA 0.139 4.695 4.556 -0.000 0.000 0.268 47 H C -0.761 174.575 175.328 0.014 0.000 1.148 47 H CA -0.360 55.696 56.048 0.013 0.000 1.146 47 H CB 0.652 30.424 29.762 0.018 0.000 1.607 47 H HN -0.006 nan 8.280 nan 0.000 0.566 48 D N 0.270 120.712 120.400 0.069 0.000 2.837 48 D HA -0.148 4.492 4.640 -0.000 0.000 0.230 48 D C -0.395 175.943 176.300 0.064 0.000 1.152 48 D CA 0.426 54.457 54.000 0.051 0.000 0.736 48 D CB -1.663 39.160 40.800 0.038 0.000 1.084 48 D HN 0.186 nan 8.370 nan 0.000 0.429 49 V N 0.159 120.123 119.914 0.082 0.000 2.649 49 V HA 0.093 4.213 4.120 -0.000 0.000 0.292 49 V C 1.093 177.219 176.094 0.053 0.000 1.055 49 V CA -0.132 62.211 62.300 0.070 0.000 1.023 49 V CB 1.436 33.306 31.823 0.079 0.000 0.992 49 V HN -0.027 nan 8.190 nan 0.000 0.480 50 K N 3.730 124.157 120.400 0.046 0.000 2.258 50 K HA 0.306 4.626 4.320 -0.000 0.000 0.284 50 K C 0.979 177.604 176.600 0.042 0.000 1.051 50 K CA -0.366 55.944 56.287 0.039 0.000 0.923 50 K CB 1.254 33.773 32.500 0.032 0.000 1.046 50 K HN 0.568 nan 8.250 nan 0.000 0.474 51 L N 2.761 124.007 121.223 0.037 0.000 2.051 51 L HA -0.323 4.017 4.340 -0.000 0.000 0.214 51 L C 1.278 178.173 176.870 0.041 0.000 1.076 51 L CA 1.845 56.707 54.840 0.038 0.000 0.758 51 L CB 0.027 42.104 42.059 0.030 0.000 0.890 51 L HN 0.690 nan 8.230 nan 0.000 0.433 52 E N -0.459 119.763 120.200 0.037 0.000 2.265 52 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 52 E C 1.313 177.941 176.600 0.047 0.000 0.996 52 E CA 1.232 57.655 56.400 0.037 0.000 0.832 52 E CB -0.310 29.407 29.700 0.028 0.000 0.756 52 E HN 0.611 nan 8.360 nan 0.000 0.491 53 N N 0.039 118.770 118.700 0.052 0.000 2.314 53 N HA 0.158 4.898 4.740 -0.000 0.000 0.200 53 N C -0.579 174.989 175.510 0.097 0.000 1.135 53 N CA -0.083 53.007 53.050 0.066 0.000 0.835 53 N CB 0.416 38.935 38.487 0.055 0.000 0.989 53 N HN 0.082 nan 8.380 nan 0.000 0.478 54 I N 0.949 121.572 120.570 0.088 0.000 2.382 54 I HA 0.208 4.377 4.170 -0.000 0.000 0.285 54 I C -0.881 175.292 176.117 0.093 0.000 1.007 54 I CA -0.787 60.567 61.300 0.090 0.000 1.142 54 I CB 1.265 39.304 38.000 0.065 0.000 1.289 54 I HN -0.126 nan 8.210 nan 0.000 0.453 55 D N 7.561 128.029 120.400 0.114 0.000 2.175 55 D HA 0.536 5.176 4.640 -0.000 0.000 0.248 55 D C -0.208 176.115 176.300 0.037 0.000 1.047 55 D CA -0.016 54.042 54.000 0.097 0.000 0.883 55 D CB 2.443 43.347 40.800 0.172 0.000 1.180 55 D HN 0.304 nan 8.370 nan 0.000 0.438 56 I N 2.305 122.905 120.570 0.049 0.000 2.448 56 I HA 0.150 4.319 4.170 -0.000 0.000 0.281 56 I C 0.232 176.373 176.117 0.041 0.000 1.027 56 I CA -0.671 60.665 61.300 0.060 0.000 1.111 56 I CB 1.261 39.322 38.000 0.103 0.000 1.236 56 I HN 0.037 nan 8.210 nan 0.000 0.452 57 E N 4.415 124.607 120.200 -0.014 0.000 2.243 57 E HA 0.684 5.034 4.350 -0.000 0.000 0.260 57 E C -0.574 175.902 176.600 -0.206 0.000 0.985 57 E CA -0.609 55.751 56.400 -0.067 0.000 0.858 57 E CB 2.427 32.083 29.700 -0.073 0.000 1.210 57 E HN 0.578 nan 8.360 nan 0.000 0.411 58 S N -1.043 114.503 115.700 -0.256 0.000 2.618 58 S HA 0.727 5.196 4.470 -0.000 0.000 0.277 58 S C -0.554 173.916 174.600 -0.217 0.000 1.138 58 S CA -0.706 57.209 58.200 -0.475 0.000 0.844 58 S CB 1.397 64.243 63.200 -0.590 0.000 1.127 58 S HN 0.467 nan 8.310 nan 0.000 0.474 59 V N -2.228 117.582 119.914 -0.173 0.000 3.130 59 V HA 0.687 4.807 4.120 -0.000 0.000 0.310 59 V C -2.641 173.465 176.094 0.020 0.000 1.158 59 V CA -2.308 59.962 62.300 -0.049 0.000 1.029 59 V CB 0.818 32.620 31.823 -0.034 0.000 1.057 59 V HN 0.622 nan 8.190 nan 0.000 0.436 60 P HA 0.116 nan 4.420 nan 0.000 0.210 60 P C 0.622 178.071 177.300 0.249 0.000 1.185 60 P CA 2.197 65.389 63.100 0.152 0.000 0.924 60 P CB -0.041 31.752 31.700 0.156 0.000 0.786 61 G N -2.857 106.064 108.800 0.202 0.000 2.730 61 G HA2 0.336 4.296 3.960 -0.000 0.000 0.289 61 G HA3 0.336 4.296 3.960 -0.000 0.000 0.289 61 G C 0.649 175.599 174.900 0.084 0.000 1.341 61 G CA -0.169 45.019 45.100 0.147 0.000 0.932 61 G HN -0.129 nan 8.290 nan 0.000 0.481 62 S N -0.617 115.101 115.700 0.029 0.000 2.402 62 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 62 S C 1.572 176.188 174.600 0.027 0.000 1.030 62 S CA 1.339 59.547 58.200 0.013 0.000 1.003 62 S CB -0.275 62.917 63.200 -0.014 0.000 0.813 62 S HN 0.610 nan 8.310 nan 0.000 0.477 63 W N 2.288 123.535 121.300 -0.087 0.000 2.363 63 W HA -0.147 4.513 4.660 0.000 0.000 0.296 63 W C 1.063 177.554 176.519 -0.046 0.000 1.212 63 W CA 1.408 58.711 57.345 -0.071 0.000 1.260 63 W CB -0.148 29.275 29.460 -0.063 0.000 1.131 63 W HN 0.300 nan 8.180 nan 0.000 0.530 64 E N 0.475 120.690 120.200 0.024 0.000 2.427 64 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 64 E C 1.854 178.382 176.600 -0.120 0.000 1.028 64 E CA 0.309 56.679 56.400 -0.050 0.000 0.864 64 E CB -0.631 29.101 29.700 0.052 0.000 0.813 64 E HN 0.070 nan 8.360 nan 0.000 0.514 65 L N 1.003 122.152 121.223 -0.124 0.000 1.978 65 L HA -0.174 4.166 4.340 -0.000 0.000 0.218 65 L C -0.805 175.969 176.870 -0.159 0.000 1.075 65 L CA 2.204 56.967 54.840 -0.127 0.000 0.767 65 L CB -1.468 40.519 42.059 -0.119 0.000 0.890 65 L HN 0.142 nan 8.230 nan 0.000 0.434 66 P HA -0.193 nan 4.420 nan 0.000 0.215 66 P C 1.583 178.781 177.300 -0.169 0.000 1.153 66 P CA 1.448 64.428 63.100 -0.201 0.000 0.853 66 P CB -0.088 31.453 31.700 -0.264 0.000 0.788 67 Q N -0.984 118.701 119.800 -0.191 0.000 2.079 67 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 67 Q C 2.445 178.392 176.000 -0.087 0.000 0.974 67 Q CA 1.626 57.350 55.803 -0.131 0.000 0.840 67 Q CB -1.159 27.503 28.738 -0.127 0.000 0.898 67 Q HN 0.274 nan 8.270 nan 0.000 0.430 68 G N 1.526 110.272 108.800 -0.089 0.000 2.421 68 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 68 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 68 G C 1.470 176.327 174.900 -0.072 0.000 1.171 68 G CA 0.637 45.695 45.100 -0.070 0.000 0.775 68 G HN 0.205 nan 8.290 nan 0.000 0.543 69 I N 0.179 120.694 120.570 -0.092 0.000 2.208 69 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 69 I C 2.857 178.937 176.117 -0.062 0.000 1.097 69 I CA 1.281 62.525 61.300 -0.094 0.000 1.363 69 I CB -0.243 37.692 38.000 -0.109 0.000 1.051 69 I HN 0.128 nan 8.210 nan 0.000 0.413 70 R N 1.237 121.701 120.500 -0.061 0.000 2.081 70 R HA -0.197 4.142 4.340 -0.000 0.000 0.235 70 R C 2.376 178.666 176.300 -0.016 0.000 1.131 70 R CA 1.696 57.772 56.100 -0.040 0.000 0.960 70 R CB -0.266 30.003 30.300 -0.052 0.000 0.856 70 R HN 0.358 nan 8.270 nan 0.000 0.436 71 A N 0.309 123.118 122.820 -0.019 0.000 1.865 71 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 71 A C 2.258 179.855 177.584 0.022 0.000 1.191 71 A CA 2.027 54.063 52.037 -0.002 0.000 0.623 71 A CB -0.688 18.308 19.000 -0.007 0.000 0.826 71 A HN 0.448 nan 8.150 nan 0.000 0.444 72 S N -0.092 115.624 115.700 0.026 0.000 2.368 72 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 72 S C 1.764 176.462 174.600 0.163 0.000 1.030 72 S CA 1.335 59.587 58.200 0.087 0.000 0.999 72 S CB -0.382 62.840 63.200 0.038 0.000 0.844 72 S HN 0.446 nan 8.310 nan 0.000 0.459 73 I N 1.952 122.588 120.570 0.110 0.000 2.423 73 I HA -0.161 4.008 4.170 -0.000 0.000 0.254 73 I C 2.460 178.630 176.117 0.089 0.000 1.151 73 I CA 0.926 62.308 61.300 0.136 0.000 1.421 73 I CB -1.686 36.350 38.000 0.061 0.000 1.079 73 I HN 0.234 nan 8.210 nan 0.000 0.431 74 A N 0.270 123.123 122.820 0.055 0.000 1.930 74 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 74 A C 2.426 180.025 177.584 0.026 0.000 1.176 74 A CA 0.551 52.605 52.037 0.029 0.000 0.632 74 A CB -0.196 18.814 19.000 0.016 0.000 0.819 74 A HN 0.187 nan 8.150 nan 0.000 0.445 75 R N 0.437 120.962 120.500 0.042 0.000 2.082 75 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 75 R C 0.119 176.417 176.300 -0.004 0.000 1.140 75 R CA 1.153 57.270 56.100 0.028 0.000 0.920 75 R CB -0.825 29.506 30.300 0.051 0.000 0.828 75 R HN 0.516 nan 8.270 nan 0.000 0.430 76 N N -0.352 118.341 118.700 -0.011 0.000 2.725 76 N HA 0.207 4.947 4.740 -0.000 0.000 0.312 76 N C -0.624 174.726 175.510 -0.268 0.000 1.295 76 N CA -0.292 52.647 53.050 -0.186 0.000 0.914 76 N CB 0.768 39.041 38.487 -0.357 0.000 1.177 76 N HN -0.113 nan 8.380 nan 0.000 0.601 77 T N 0.772 115.053 114.554 -0.455 0.000 2.792 77 T HA 0.558 4.908 4.350 -0.000 0.000 0.280 77 T C -1.145 173.248 174.700 -0.511 0.000 0.990 77 T CA -0.220 61.687 62.100 -0.321 0.000 0.960 77 T CB 0.146 68.910 68.868 -0.173 0.000 0.939 77 T HN 0.216 nan 8.240 nan 0.000 0.439 78 Y N 0.567 120.863 120.300 -0.007 0.000 2.545 78 Y HA 0.376 4.926 4.550 -0.000 0.000 0.348 78 Y C 1.076 176.971 175.900 -0.008 0.000 1.002 78 Y CA -1.168 56.928 58.100 -0.006 0.000 1.039 78 Y CB 1.525 39.981 38.460 -0.007 0.000 1.271 78 Y HN 0.547 nan 8.280 nan 0.000 0.467 79 D N 0.832 121.330 120.400 0.163 0.000 2.271 79 D HA 0.304 4.944 4.640 -0.000 0.000 0.206 79 D C 0.053 176.392 176.300 0.066 0.000 0.967 79 D CA 0.820 54.869 54.000 0.083 0.000 0.867 79 D CB 0.662 41.496 40.800 0.056 0.000 0.960 79 D HN 0.482 nan 8.370 nan 0.000 0.509 80 A N 0.239 123.105 122.820 0.077 0.000 2.605 80 A HA 0.523 4.843 4.320 -0.000 0.000 0.294 80 A C -1.605 175.968 177.584 -0.019 0.000 1.062 80 A CA -0.606 51.444 52.037 0.021 0.000 0.682 80 A CB 1.970 20.972 19.000 0.005 0.000 1.278 80 A HN -0.048 nan 8.150 nan 0.000 0.410 81 V N 1.800 121.677 119.914 -0.061 0.000 2.876 81 V HA 0.824 4.943 4.120 -0.000 0.000 0.312 81 V C -1.484 174.550 176.094 -0.099 0.000 1.085 81 V CA -0.793 61.434 62.300 -0.122 0.000 0.945 81 V CB 1.709 33.432 31.823 -0.167 0.000 1.017 81 V HN 0.795 nan 8.190 nan 0.000 0.428 82 I N 5.363 125.875 120.570 -0.095 0.000 2.406 82 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 82 I C 0.624 176.677 176.117 -0.107 0.000 0.999 82 I CA -0.580 60.666 61.300 -0.089 0.000 1.124 82 I CB 1.853 39.848 38.000 -0.009 0.000 1.289 82 I HN 0.794 nan 8.210 nan 0.000 0.441 83 G N 7.461 116.163 108.800 -0.165 0.000 2.319 83 G HA2 0.701 4.661 3.960 -0.000 0.000 0.308 83 G HA3 0.701 4.661 3.960 -0.000 0.000 0.308 83 G C -0.640 174.154 174.900 -0.177 0.000 1.117 83 G CA -0.328 44.682 45.100 -0.151 0.000 0.903 83 G HN 0.496 nan 8.290 nan 0.000 0.436 84 I N 2.063 122.596 120.570 -0.061 0.000 2.436 84 I HA 0.690 4.860 4.170 -0.000 0.000 0.289 84 I C 0.455 176.604 176.117 0.053 0.000 1.010 84 I CA -0.601 60.691 61.300 -0.014 0.000 1.098 84 I CB 2.342 40.425 38.000 0.138 0.000 1.266 84 I HN 0.629 nan 8.210 nan 0.000 0.434 85 G N 4.471 113.290 108.800 0.032 0.000 2.646 85 G HA2 0.634 4.593 3.960 -0.000 0.000 0.291 85 G HA3 0.634 4.593 3.960 -0.000 0.000 0.291 85 G C -1.941 173.011 174.900 0.087 0.000 1.445 85 G CA -0.410 44.733 45.100 0.071 0.000 0.814 85 G HN 0.273 nan 8.290 nan 0.000 0.495 86 V N 1.019 121.003 119.914 0.117 0.000 2.482 86 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 86 V C -0.409 175.769 176.094 0.140 0.000 1.026 86 V CA -0.477 61.902 62.300 0.131 0.000 0.856 86 V CB 1.297 33.205 31.823 0.142 0.000 1.001 86 V HN 0.609 nan 8.190 nan 0.000 0.424 87 L N 6.122 127.441 121.223 0.160 0.000 2.296 87 L HA 0.635 4.974 4.340 -0.000 0.000 0.286 87 L C -0.574 176.502 176.870 0.343 0.000 1.023 87 L CA -0.272 54.711 54.840 0.237 0.000 0.812 87 L CB 1.690 43.863 42.059 0.190 0.000 1.223 87 L HN 0.477 nan 8.230 nan 0.000 0.421 88 I N 3.487 124.200 120.570 0.238 0.000 2.433 88 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 88 I C 0.148 176.144 176.117 -0.201 0.000 1.001 88 I CA -1.086 60.222 61.300 0.014 0.000 1.119 88 I CB 1.726 39.745 38.000 0.031 0.000 1.289 88 I HN 0.443 nan 8.210 nan 0.000 0.438 89 K N 3.846 123.781 120.400 -0.774 0.000 2.484 89 K HA 0.151 4.470 4.320 -0.000 0.000 0.280 89 K C 0.137 176.588 176.600 -0.249 0.000 1.013 89 K CA 0.282 56.068 56.287 -0.836 0.000 1.029 89 K CB 0.778 32.794 32.500 -0.807 0.000 0.902 89 K HN 0.903 nan 8.250 nan 0.000 0.481 90 G N 1.306 110.060 108.800 -0.077 0.000 3.039 90 G HA2 0.163 4.123 3.960 -0.000 0.000 0.159 90 G HA3 0.163 4.123 3.960 -0.000 0.000 0.159 90 G C 0.413 175.311 174.900 -0.003 0.000 1.284 90 G CA -0.321 44.778 45.100 -0.001 0.000 0.996 90 G HN 0.524 nan 8.290 nan 0.000 0.592 91 S N -0.684 115.028 115.700 0.020 0.000 2.503 91 S HA 0.150 4.620 4.470 -0.000 0.000 0.217 91 S C 1.286 175.907 174.600 0.035 0.000 0.999 91 S CA 0.785 58.994 58.200 0.016 0.000 0.914 91 S CB -0.000 63.206 63.200 0.010 0.000 0.782 91 S HN 0.933 nan 8.310 nan 0.000 0.520 92 T N -0.959 113.634 114.554 0.065 0.000 2.876 92 T HA 0.430 4.780 4.350 -0.000 0.000 0.277 92 T C 0.833 175.612 174.700 0.132 0.000 0.997 92 T CA -0.730 61.425 62.100 0.092 0.000 0.966 92 T CB 0.521 69.444 68.868 0.092 0.000 1.312 92 T HN -0.150 nan 8.240 nan 0.000 0.598 93 M N 0.079 119.775 119.600 0.161 0.000 2.561 93 M HA 0.112 4.592 4.480 -0.000 0.000 0.238 93 M C 1.650 178.055 176.300 0.175 0.000 1.131 93 M CA 0.539 55.916 55.300 0.130 0.000 1.046 93 M CB -1.773 30.945 32.600 0.197 0.000 1.532 93 M HN 0.873 nan 8.290 nan 0.000 0.497 94 H N 0.820 119.974 119.070 0.140 0.000 2.289 94 H HA -0.261 4.295 4.556 -0.000 0.000 0.294 94 H C 1.739 177.133 175.328 0.109 0.000 1.095 94 H CA 2.677 58.803 56.048 0.131 0.000 1.256 94 H CB -0.358 29.458 29.762 0.089 0.000 1.359 94 H HN 0.346 nan 8.280 nan 0.000 0.487 95 F N 1.356 121.314 119.950 0.013 0.000 2.095 95 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 95 F C 2.161 177.886 175.800 -0.126 0.000 1.104 95 F CA 2.022 59.982 58.000 -0.067 0.000 1.232 95 F CB -0.339 38.650 39.000 -0.018 0.000 0.987 95 F HN 0.199 nan 8.300 nan 0.000 0.475 96 E N -0.311 119.755 120.200 -0.224 0.000 2.058 96 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 96 E C 2.011 178.323 176.600 -0.480 0.000 0.997 96 E CA 2.170 58.295 56.400 -0.459 0.000 0.801 96 E CB -0.738 28.683 29.700 -0.465 0.000 0.746 96 E HN 0.565 nan 8.360 nan 0.000 0.450 97 Y N 0.099 120.331 120.300 -0.113 0.000 2.200 97 Y HA -0.042 4.508 4.550 -0.000 0.000 0.290 97 Y C 2.126 177.969 175.900 -0.097 0.000 1.137 97 Y CA 0.581 58.630 58.100 -0.086 0.000 1.163 97 Y CB -0.435 37.992 38.460 -0.056 0.000 0.988 97 Y HN 0.035 nan 8.280 nan 0.000 0.518 98 I N -1.093 119.430 120.570 -0.078 0.000 2.226 98 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 98 I C 2.321 178.395 176.117 -0.071 0.000 1.100 98 I CA 1.385 62.659 61.300 -0.043 0.000 1.374 98 I CB -0.540 37.326 38.000 -0.223 0.000 1.057 98 I HN 0.099 nan 8.210 nan 0.000 0.413 99 S N 0.240 115.773 115.700 -0.277 0.000 2.353 99 S HA -0.274 4.195 4.470 -0.000 0.000 0.222 99 S C 1.960 176.464 174.600 -0.160 0.000 1.035 99 S CA 1.686 59.696 58.200 -0.316 0.000 1.025 99 S CB -0.360 62.464 63.200 -0.627 0.000 0.902 99 S HN 0.456 nan 8.310 nan 0.000 0.440 100 E N 0.917 121.055 120.200 -0.104 0.000 2.058 100 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 100 E C 2.176 178.864 176.600 0.147 0.000 0.997 100 E CA 1.102 57.528 56.400 0.044 0.000 0.801 100 E CB -0.238 29.515 29.700 0.088 0.000 0.746 100 E HN 0.475 nan 8.360 nan 0.000 0.450 101 A N 0.367 123.260 122.820 0.122 0.000 1.930 101 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 101 A C 2.372 179.948 177.584 -0.014 0.000 1.175 101 A CA 1.336 53.443 52.037 0.116 0.000 0.627 101 A CB -0.493 18.664 19.000 0.261 0.000 0.815 101 A HN 0.224 nan 8.150 nan 0.000 0.443 102 V N -0.532 119.348 119.914 -0.056 0.000 2.379 102 V HA -0.186 3.933 4.120 -0.000 0.000 0.245 102 V C 2.555 178.567 176.094 -0.137 0.000 1.044 102 V CA 1.792 64.005 62.300 -0.145 0.000 1.036 102 V CB -0.592 31.158 31.823 -0.121 0.000 0.664 102 V HN 0.361 nan 8.190 nan 0.000 0.453 103 V N -0.470 119.367 119.914 -0.128 0.000 2.343 103 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 103 V C 2.427 178.396 176.094 -0.208 0.000 1.051 103 V CA 1.995 64.185 62.300 -0.184 0.000 1.036 103 V CB -0.857 30.834 31.823 -0.219 0.000 0.654 103 V HN 0.610 nan 8.190 nan 0.000 0.451 104 H N 0.159 119.174 119.070 -0.092 0.000 2.389 104 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 104 H C 2.391 177.659 175.328 -0.101 0.000 1.081 104 H CA 1.628 57.628 56.048 -0.080 0.000 1.345 104 H CB -0.512 29.215 29.762 -0.059 0.000 1.393 104 H HN 0.495 nan 8.280 nan 0.000 0.520 105 G N 0.958 109.738 108.800 -0.033 0.000 2.421 105 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 105 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 105 G C 1.944 176.774 174.900 -0.117 0.000 1.171 105 G CA 0.519 45.552 45.100 -0.110 0.000 0.775 105 G HN 0.246 nan 8.290 nan 0.000 0.543 106 L N -0.552 120.591 121.223 -0.133 0.000 2.046 106 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 106 L C 2.825 179.630 176.870 -0.107 0.000 1.077 106 L CA 1.411 56.172 54.840 -0.131 0.000 0.747 106 L CB -0.352 41.617 42.059 -0.150 0.000 0.896 106 L HN 0.278 nan 8.230 nan 0.000 0.432 107 M N 0.051 119.590 119.600 -0.103 0.000 2.117 107 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 107 M C 2.370 178.638 176.300 -0.054 0.000 1.065 107 M CA 1.741 56.992 55.300 -0.082 0.000 1.114 107 M CB -0.452 32.094 32.600 -0.090 0.000 1.361 107 M HN 0.014 nan 8.290 nan 0.000 0.408 108 R N -0.661 119.813 120.500 -0.042 0.000 2.083 108 R HA -0.131 4.208 4.340 -0.000 0.000 0.237 108 R C 1.859 178.133 176.300 -0.043 0.000 1.137 108 R CA 2.118 58.199 56.100 -0.033 0.000 0.951 108 R CB -0.629 29.653 30.300 -0.030 0.000 0.851 108 R HN 0.358 nan 8.270 nan 0.000 0.434 109 V N 0.570 120.448 119.914 -0.060 0.000 2.332 109 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 109 V C 2.408 178.474 176.094 -0.047 0.000 1.055 109 V CA 2.141 64.406 62.300 -0.058 0.000 1.038 109 V CB -0.929 30.848 31.823 -0.077 0.000 0.651 109 V HN 0.710 nan 8.190 nan 0.000 0.450 110 G N -0.608 108.161 108.800 -0.052 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 1.562 176.443 174.900 -0.030 0.000 1.162 110 G CA 0.733 45.807 45.100 -0.043 0.000 0.777 110 G HN 0.462 nan 8.290 nan 0.000 0.539 111 L N 0.322 121.527 121.223 -0.030 0.000 2.093 111 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 111 L C 2.433 179.292 176.870 -0.017 0.000 1.085 111 L CA 0.920 55.747 54.840 -0.021 0.000 0.755 111 L CB -0.325 41.722 42.059 -0.018 0.000 0.904 111 L HN 0.087 nan 8.230 nan 0.000 0.435 112 D N -0.318 120.070 120.400 -0.020 0.000 2.097 112 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 112 D C 2.399 178.691 176.300 -0.013 0.000 0.984 112 D CA 1.772 55.762 54.000 -0.017 0.000 0.826 112 D CB -0.021 40.767 40.800 -0.021 0.000 0.973 112 D HN 0.288 nan 8.370 nan 0.000 0.460 113 S N -1.248 114.444 115.700 -0.014 0.000 2.446 113 S HA 0.188 4.657 4.470 -0.000 0.000 0.225 113 S C 1.864 176.462 174.600 -0.003 0.000 1.016 113 S CA 1.045 59.242 58.200 -0.006 0.000 0.943 113 S CB 0.387 63.585 63.200 -0.003 0.000 0.786 113 S HN 0.327 nan 8.310 nan 0.000 0.508 114 G N 0.295 109.091 108.800 -0.007 0.000 2.176 114 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.253 114 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.253 114 G C 0.023 174.922 174.900 -0.001 0.000 0.979 114 G CA 0.108 45.206 45.100 -0.004 0.000 0.641 114 G HN 0.784 nan 8.290 nan 0.000 0.530 115 V N 1.889 121.803 119.914 0.001 0.000 2.407 115 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 115 V C -1.652 174.437 176.094 -0.008 0.000 1.037 115 V CA -1.673 60.632 62.300 0.008 0.000 0.900 115 V CB 1.522 33.361 31.823 0.027 0.000 0.983 115 V HN 0.091 nan 8.190 nan 0.000 0.459 116 P HA 0.100 nan 4.420 nan 0.000 0.263 116 P C -0.728 176.548 177.300 -0.039 0.000 1.195 116 P CA 0.223 63.309 63.100 -0.023 0.000 0.762 116 P CB 0.444 32.135 31.700 -0.015 0.000 0.799 117 V N 6.330 126.210 119.914 -0.057 0.000 2.378 117 V HA 0.238 4.358 4.120 -0.000 0.000 0.288 117 V C 0.292 176.324 176.094 -0.102 0.000 1.016 117 V CA -0.593 61.657 62.300 -0.083 0.000 0.840 117 V CB 1.265 33.032 31.823 -0.093 0.000 0.994 117 V HN 0.360 nan 8.190 nan 0.000 0.431 118 I N 5.166 125.666 120.570 -0.116 0.000 2.395 118 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 118 I C -0.054 175.900 176.117 -0.273 0.000 1.023 118 I CA -0.320 60.889 61.300 -0.152 0.000 1.350 118 I CB 1.389 39.332 38.000 -0.096 0.000 1.409 118 I HN 0.474 nan 8.210 nan 0.000 0.507 119 L N 6.852 127.873 121.223 -0.335 0.000 2.312 119 L HA 0.492 4.832 4.340 -0.000 0.000 0.287 119 L C 0.823 177.155 176.870 -0.897 0.000 1.091 119 L CA 0.473 55.047 54.840 -0.443 0.000 0.846 119 L CB 0.194 42.079 42.059 -0.290 0.000 1.219 119 L HN 0.689 nan 8.230 nan 0.000 0.439 120 G N 6.276 114.468 108.800 -1.012 0.000 4.291 120 G HA2 0.227 4.187 3.960 -0.000 0.000 0.304 120 G HA3 0.227 4.187 3.960 -0.000 0.000 0.304 120 G C -0.214 174.176 174.900 -0.850 0.000 1.264 120 G CA -0.327 43.639 45.100 -1.890 0.000 1.039 120 G HN 0.464 nan 8.290 nan 0.000 0.578 121 L N 1.222 122.148 121.223 -0.494 0.000 2.275 121 L HA 0.544 4.884 4.340 -0.000 0.000 0.288 121 L C -0.576 176.269 176.870 -0.042 0.000 1.046 121 L CA -0.581 54.147 54.840 -0.187 0.000 0.805 121 L CB 1.630 43.591 42.059 -0.163 0.000 1.193 121 L HN 0.011 nan 8.230 nan 0.000 0.426 122 L N 3.945 125.204 121.223 0.060 0.000 2.296 122 L HA 0.413 4.753 4.340 -0.000 0.000 0.286 122 L C 0.036 176.981 176.870 0.124 0.000 1.023 122 L CA -0.505 54.405 54.840 0.117 0.000 0.812 122 L CB 1.897 44.042 42.059 0.144 0.000 1.223 122 L HN 0.575 nan 8.230 nan 0.000 0.421 123 T N 0.605 115.247 114.554 0.147 0.000 3.060 123 T HA 0.542 4.891 4.350 -0.000 0.000 0.367 123 T C -0.295 174.583 174.700 0.296 0.000 1.229 123 T CA -0.684 61.581 62.100 0.276 0.000 1.104 123 T CB 0.718 69.675 68.868 0.148 0.000 1.083 123 T HN 0.321 nan 8.240 nan 0.000 0.524 124 V N 1.632 121.675 119.914 0.216 0.000 2.994 124 V HA 0.588 4.708 4.120 -0.000 0.000 0.318 124 V C 0.719 176.734 176.094 -0.132 0.000 1.085 124 V CA -1.232 61.101 62.300 0.056 0.000 0.998 124 V CB 1.348 33.197 31.823 0.044 0.000 1.063 124 V HN 0.464 nan 8.190 nan 0.000 0.447 125 L N 1.813 122.959 121.223 -0.128 0.000 2.270 125 L HA 0.261 4.601 4.340 -0.000 0.000 0.210 125 L C 0.662 177.435 176.870 -0.161 0.000 1.104 125 L CA 1.272 55.990 54.840 -0.204 0.000 0.804 125 L CB -1.910 40.073 42.059 -0.126 0.000 0.937 125 L HN 1.132 nan 8.230 nan 0.000 0.450 126 N N -3.923 114.722 118.700 -0.091 0.000 3.046 126 N HA 0.076 4.816 4.740 -0.000 0.000 0.243 126 N C 0.397 175.896 175.510 -0.018 0.000 1.452 126 N CA -0.645 52.371 53.050 -0.057 0.000 0.882 126 N CB 0.744 39.201 38.487 -0.050 0.000 1.425 126 N HN -0.272 nan 8.380 nan 0.000 0.517 127 E N 0.204 120.403 120.200 -0.002 0.000 2.070 127 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 127 E C 0.663 177.278 176.600 0.025 0.000 1.004 127 E CA 1.960 58.372 56.400 0.020 0.000 0.805 127 E CB -0.157 29.555 29.700 0.020 0.000 0.744 127 E HN 0.669 nan 8.360 nan 0.000 0.451 128 E N 0.784 120.992 120.200 0.013 0.000 2.086 128 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 128 E C 2.158 178.785 176.600 0.044 0.000 1.012 128 E CA 1.489 57.901 56.400 0.020 0.000 0.812 128 E CB -0.300 29.392 29.700 -0.013 0.000 0.743 128 E HN 0.337 nan 8.360 nan 0.000 0.453 129 Q N -0.139 119.674 119.800 0.022 0.000 2.135 129 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 129 Q C 2.246 178.295 176.000 0.081 0.000 0.981 129 Q CA 1.339 57.169 55.803 0.046 0.000 0.856 129 Q CB -0.241 28.507 28.738 0.016 0.000 0.902 129 Q HN 0.344 nan 8.270 nan 0.000 0.425 130 A N 0.885 123.740 122.820 0.058 0.000 1.841 130 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 130 A C 1.997 179.608 177.584 0.046 0.000 1.195 130 A CA 1.042 53.110 52.037 0.052 0.000 0.611 130 A CB -0.595 18.441 19.000 0.060 0.000 0.835 130 A HN 0.224 nan 8.150 nan 0.000 0.443 131 L N -1.526 119.732 121.223 0.059 0.000 2.043 131 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 131 L C 2.381 179.291 176.870 0.068 0.000 1.075 131 L CA 1.968 56.839 54.840 0.052 0.000 0.752 131 L CB -1.672 40.422 42.059 0.059 0.000 0.891 131 L HN 0.610 nan 8.230 nan 0.000 0.432 132 Y N 0.636 120.921 120.300 -0.026 0.000 2.181 132 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 132 Y C 2.580 178.458 175.900 -0.036 0.000 1.146 132 Y CA 1.617 59.706 58.100 -0.018 0.000 1.164 132 Y CB -0.119 38.337 38.460 -0.006 0.000 0.982 132 Y HN 0.101 nan 8.280 nan 0.000 0.515 133 R N -0.512 119.958 120.500 -0.051 0.000 2.313 133 R HA 0.156 4.496 4.340 -0.000 0.000 0.199 133 R C 1.553 177.692 176.300 -0.268 0.000 0.958 133 R CA 0.528 56.443 56.100 -0.308 0.000 1.047 133 R CB -0.052 29.953 30.300 -0.492 0.000 0.955 133 R HN 0.292 nan 8.270 nan 0.000 0.481 134 A N -0.170 122.553 122.820 -0.161 0.000 2.387 134 A HA 0.347 4.667 4.320 -0.000 0.000 0.234 134 A C 1.293 178.782 177.584 -0.159 0.000 1.253 134 A CA 0.435 52.385 52.037 -0.146 0.000 0.894 134 A CB 0.184 19.141 19.000 -0.072 0.000 0.963 134 A HN 0.346 nan 8.150 nan 0.000 0.508 135 G N -1.513 107.172 108.800 -0.192 0.000 2.175 135 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 135 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 135 G C -0.020 174.804 174.900 -0.127 0.000 0.982 135 G CA 0.355 45.343 45.100 -0.186 0.000 0.641 135 G HN 0.332 nan 8.290 nan 0.000 0.527 136 L N 0.405 121.577 121.223 -0.085 0.000 2.469 136 L HA 0.501 4.841 4.340 -0.000 0.000 0.253 136 L C 1.345 178.229 176.870 0.023 0.000 1.143 136 L CA 0.435 55.261 54.840 -0.024 0.000 0.804 136 L CB -0.081 41.980 42.059 0.004 0.000 1.214 136 L HN 0.417 nan 8.230 nan 0.000 0.476 137 N N 0.792 119.528 118.700 0.060 0.000 2.707 137 N HA -0.246 4.494 4.740 -0.000 0.000 0.253 137 N C 0.822 176.441 175.510 0.181 0.000 0.998 137 N CA 0.331 53.453 53.050 0.120 0.000 0.751 137 N CB -1.090 37.493 38.487 0.161 0.000 0.920 137 N HN 1.058 nan 8.380 nan 0.000 0.539 138 G N -2.075 106.772 108.800 0.079 0.000 2.179 138 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.260 138 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.260 138 G C 0.472 175.327 174.900 -0.074 0.000 0.977 138 G CA 0.175 45.320 45.100 0.075 0.000 0.641 138 G HN 0.800 nan 8.290 nan 0.000 0.533 139 G N -0.920 107.646 108.800 -0.391 0.000 2.580 139 G HA2 0.553 4.513 3.960 -0.000 0.000 0.278 139 G HA3 0.553 4.513 3.960 -0.000 0.000 0.278 139 G C -0.362 174.314 174.900 -0.373 0.000 1.212 139 G CA 0.093 44.610 45.100 -0.973 0.000 0.939 139 G HN 0.948 nan 8.290 nan 0.000 0.513 140 H N 0.089 118.936 119.070 -0.371 0.000 2.517 140 H HA 0.316 4.872 4.556 -0.000 0.000 0.317 140 H C 0.137 175.405 175.328 -0.101 0.000 1.080 140 H CA -0.868 55.064 56.048 -0.193 0.000 1.301 140 H CB 0.907 30.560 29.762 -0.181 0.000 1.425 140 H HN 0.340 nan 8.280 nan 0.000 0.471 141 N N 3.373 121.692 118.700 -0.635 0.000 2.431 141 N HA -0.053 4.686 4.740 -0.000 0.000 0.265 141 N C 0.064 175.055 175.510 -0.864 0.000 1.184 141 N CA 0.269 52.987 53.050 -0.552 0.000 0.943 141 N CB 0.231 38.494 38.487 -0.374 0.000 1.080 141 N HN 0.704 nan 8.380 nan 0.000 0.477 142 H N 1.938 120.482 119.070 -0.877 0.000 2.529 142 H HA 0.103 4.658 4.556 -0.000 0.000 0.277 142 H C 1.785 176.164 175.328 -1.581 0.000 0.999 142 H CA 1.050 56.470 56.048 -1.046 0.000 1.256 142 H CB 0.014 29.270 29.762 -0.844 0.000 1.402 142 H HN 0.729 nan 8.280 nan 0.000 0.566 143 G N 0.306 108.446 108.800 -1.101 0.000 2.450 143 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 143 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 143 G C 1.479 176.148 174.900 -0.384 0.000 1.130 143 G CA 0.857 45.524 45.100 -0.722 0.000 0.760 143 G HN 0.473 nan 8.290 nan 0.000 0.557 144 N N 0.832 119.309 118.700 -0.372 0.000 2.043 144 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 144 N C 1.645 177.091 175.510 -0.107 0.000 1.037 144 N CA 1.263 54.209 53.050 -0.174 0.000 0.851 144 N CB -0.162 38.236 38.487 -0.148 0.000 1.027 144 N HN 0.191 nan 8.380 nan 0.000 0.422 145 D N 0.420 120.701 120.400 -0.199 0.000 2.123 145 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 145 D C 1.669 178.027 176.300 0.097 0.000 0.992 145 D CA 0.902 54.870 54.000 -0.054 0.000 0.833 145 D CB -0.375 40.377 40.800 -0.081 0.000 0.954 145 D HN 0.453 nan 8.370 nan 0.000 0.455 146 W N 1.487 122.793 121.300 0.010 0.000 2.363 146 W HA 0.048 4.708 4.660 -0.000 0.000 0.296 146 W C 2.583 179.090 176.519 -0.019 0.000 1.212 146 W CA 0.736 58.080 57.345 -0.001 0.000 1.260 146 W CB -1.504 27.960 29.460 0.006 0.000 1.131 146 W HN 0.023 nan 8.180 nan 0.000 0.530 147 G N 0.175 109.080 108.800 0.176 0.000 2.421 147 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 147 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 147 G C 1.751 176.641 174.900 -0.018 0.000 1.171 147 G CA 1.607 46.759 45.100 0.087 0.000 0.775 147 G HN 0.231 nan 8.290 nan 0.000 0.543 148 S N 1.087 116.780 115.700 -0.012 0.000 2.382 148 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 148 S C 2.773 177.290 174.600 -0.138 0.000 1.027 148 S CA 1.198 59.291 58.200 -0.178 0.000 0.991 148 S CB -0.376 62.855 63.200 0.051 0.000 0.823 148 S HN 0.597 nan 8.310 nan 0.000 0.469 149 A N 1.674 124.493 122.820 -0.002 0.000 1.902 149 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 149 A C 2.367 179.941 177.584 -0.017 0.000 1.181 149 A CA 1.709 53.756 52.037 0.016 0.000 0.623 149 A CB -1.126 17.925 19.000 0.085 0.000 0.818 149 A HN 0.511 nan 8.150 nan 0.000 0.443 150 A N -0.468 122.346 122.820 -0.011 0.000 1.865 150 A HA -0.048 4.271 4.320 -0.000 0.000 0.217 150 A C 2.251 179.803 177.584 -0.053 0.000 1.191 150 A CA 1.943 53.968 52.037 -0.021 0.000 0.623 150 A CB -1.100 17.900 19.000 -0.000 0.000 0.826 150 A HN 0.419 nan 8.150 nan 0.000 0.444 151 V N 0.034 119.875 119.914 -0.121 0.000 2.287 151 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 151 V C 2.564 178.598 176.094 -0.099 0.000 1.053 151 V CA 2.453 64.665 62.300 -0.147 0.000 1.027 151 V CB -0.789 30.822 31.823 -0.353 0.000 0.646 151 V HN 0.768 nan 8.190 nan 0.000 0.447 152 E N -0.517 119.617 120.200 -0.109 0.000 2.058 152 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 152 E C 2.295 178.880 176.600 -0.025 0.000 0.997 152 E CA 1.570 57.940 56.400 -0.051 0.000 0.801 152 E CB -0.078 29.600 29.700 -0.036 0.000 0.746 152 E HN 0.363 nan 8.360 nan 0.000 0.450 153 M N -0.110 119.476 119.600 -0.024 0.000 2.229 153 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 153 M C 2.369 178.664 176.300 -0.008 0.000 1.063 153 M CA 1.359 56.651 55.300 -0.013 0.000 1.114 153 M CB -1.232 31.360 32.600 -0.014 0.000 1.387 153 M HN 0.241 nan 8.290 nan 0.000 0.420 154 G N 0.311 109.105 108.800 -0.009 0.000 2.418 154 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 154 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 154 G C 1.710 176.613 174.900 0.005 0.000 1.158 154 G CA 0.453 45.555 45.100 0.003 0.000 0.771 154 G HN 0.388 nan 8.290 nan 0.000 0.545 155 L N 0.011 121.234 121.223 -0.000 0.000 2.005 155 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 155 L C 2.905 179.777 176.870 0.004 0.000 1.072 155 L CA 1.288 56.130 54.840 0.005 0.000 0.744 155 L CB -0.361 41.701 42.059 0.006 0.000 0.895 155 L HN 0.146 nan 8.230 nan 0.000 0.433 156 K N 0.137 120.538 120.400 0.002 0.000 2.281 156 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 156 K C 2.060 178.661 176.600 0.002 0.000 1.046 156 K CA 1.146 57.434 56.287 0.002 0.000 0.938 156 K CB -0.189 32.311 32.500 0.000 0.000 0.737 156 K HN 0.317 nan 8.250 nan 0.000 0.458 157 A N 1.121 123.942 122.820 0.002 0.000 1.968 157 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 157 A C 1.229 178.815 177.584 0.004 0.000 1.169 157 A CA 0.647 52.686 52.037 0.003 0.000 0.638 157 A CB -0.116 18.888 19.000 0.006 0.000 0.812 157 A HN 0.075 nan 8.150 nan 0.000 0.446 158 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 0.005 0.000 0.813 158 L CB 0.000 42.063 42.059 0.006 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502