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_E DATA FIRST_RESID 13 DATA SEQUENCE LKGPELRILI VHARYNLQAI EPLVKGAVET MIEKHDVKLE NIDIESVPGS DATA SEQUENCE WELPQGIRAS IARNTYDAVI GIGVLIKGST MHFEYISEAV VHGLMRVGLD DATA SEQUENCE SGVPVILGLL TVLNEEQALY RAGLNGGHNH GNDWGSAAVE MGLKAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.997 176.870 0.211 0.000 1.165 13 L CA 0.000 54.927 54.840 0.146 0.000 0.813 13 L CB 0.000 42.137 42.059 0.130 0.000 0.961 14 K N 1.793 122.266 120.400 0.121 0.000 2.316 14 K HA 0.793 5.113 4.320 0.000 0.000 0.251 14 K C -0.061 176.589 176.600 0.082 0.000 0.934 14 K CA -0.833 55.524 56.287 0.117 0.000 0.802 14 K CB 2.966 35.506 32.500 0.067 0.000 1.171 14 K HN 0.670 nan 8.250 nan 0.000 0.426 15 G N 2.675 111.525 108.800 0.084 0.000 4.465 15 G HA2 0.298 4.258 3.960 0.000 0.000 0.330 15 G HA3 0.298 4.258 3.960 0.000 0.000 0.330 15 G C -2.177 172.753 174.900 0.050 0.000 1.475 15 G CA -1.186 43.946 45.100 0.053 0.000 0.955 15 G HN 0.263 nan 8.290 nan 0.000 0.516 16 P HA -0.059 nan 4.420 nan 0.000 0.218 16 P C 1.292 178.610 177.300 0.031 0.000 1.149 16 P CA 1.066 64.187 63.100 0.036 0.000 0.817 16 P CB 0.518 32.234 31.700 0.028 0.000 0.785 17 E N -1.259 118.957 120.200 0.027 0.000 2.479 17 E HA 0.092 4.442 4.350 0.000 0.000 0.193 17 E C 0.297 176.912 176.600 0.025 0.000 1.049 17 E CA -0.248 56.164 56.400 0.021 0.000 0.870 17 E CB -0.104 29.605 29.700 0.015 0.000 0.944 17 E HN 0.255 nan 8.360 nan 0.000 0.492 18 L N 1.924 123.167 121.223 0.033 0.000 2.453 18 L HA 0.152 4.492 4.340 0.000 0.000 0.272 18 L C 0.523 177.427 176.870 0.056 0.000 1.182 18 L CA 0.209 55.073 54.840 0.040 0.000 0.858 18 L CB 0.433 42.515 42.059 0.038 0.000 1.120 18 L HN -0.069 nan 8.230 nan 0.000 0.474 19 R N 3.716 124.261 120.500 0.075 0.000 2.288 19 R HA 0.520 4.860 4.340 0.000 0.000 0.326 19 R C -1.130 175.301 176.300 0.219 0.000 0.959 19 R CA -0.889 55.286 56.100 0.125 0.000 0.834 19 R CB 1.562 31.902 30.300 0.066 0.000 1.157 19 R HN 0.362 nan 8.270 nan 0.000 0.470 20 I N 3.438 124.124 120.570 0.192 0.000 2.441 20 I HA 0.293 4.464 4.170 0.000 0.000 0.295 20 I C -0.634 175.500 176.117 0.029 0.000 0.994 20 I CA -0.876 60.494 61.300 0.117 0.000 1.144 20 I CB 1.771 39.803 38.000 0.053 0.000 1.314 20 I HN 0.359 nan 8.210 nan 0.000 0.445 21 L N 7.739 128.817 121.223 -0.240 0.000 2.329 21 L HA 0.685 5.025 4.340 0.000 0.000 0.279 21 L C -1.149 175.576 176.870 -0.241 0.000 1.014 21 L CA -0.061 54.481 54.840 -0.496 0.000 0.814 21 L CB 1.105 42.397 42.059 -1.277 0.000 1.257 21 L HN 0.429 nan 8.230 nan 0.000 0.424 22 I N 5.657 126.141 120.570 -0.144 0.000 2.439 22 I HA 0.418 4.588 4.170 0.000 0.000 0.285 22 I C -1.111 174.986 176.117 -0.034 0.000 1.021 22 I CA -0.755 60.517 61.300 -0.047 0.000 1.091 22 I CB 1.973 39.997 38.000 0.039 0.000 1.242 22 I HN 0.280 nan 8.210 nan 0.000 0.439 23 V N 5.924 125.807 119.914 -0.052 0.000 2.448 23 V HA 0.431 4.551 4.120 0.000 0.000 0.295 23 V C -0.648 175.439 176.094 -0.012 0.000 1.025 23 V CA -0.607 61.647 62.300 -0.078 0.000 0.859 23 V CB 1.448 33.202 31.823 -0.114 0.000 0.988 23 V HN 0.839 nan 8.190 nan 0.000 0.431 24 H N 2.640 121.704 119.070 -0.009 0.000 2.747 24 H HA 0.922 5.478 4.556 0.000 0.000 0.371 24 H C -0.239 175.109 175.328 0.033 0.000 1.161 24 H CA -0.301 55.755 56.048 0.014 0.000 1.167 24 H CB 1.655 31.440 29.762 0.038 0.000 1.732 24 H HN 0.748 nan 8.280 nan 0.000 0.544 25 A N 1.525 124.441 122.820 0.161 0.000 2.240 25 A HA 0.480 4.800 4.320 0.000 0.000 0.292 25 A C 0.690 178.448 177.584 0.289 0.000 1.121 25 A CA -0.857 51.266 52.037 0.144 0.000 0.851 25 A CB 0.560 19.648 19.000 0.146 0.000 1.167 25 A HN 0.883 nan 8.150 nan 0.000 0.503 26 R N -1.548 119.104 120.500 0.253 0.000 2.437 26 R HA 0.143 4.483 4.340 0.000 0.000 0.257 26 R C -1.030 175.397 176.300 0.212 0.000 0.927 26 R CA -0.037 56.205 56.100 0.237 0.000 1.078 26 R CB 0.201 30.596 30.300 0.159 0.000 1.161 26 R HN 0.677 nan 8.270 nan 0.000 0.529 27 Y N 2.186 122.548 120.300 0.104 0.000 2.359 27 Y HA 0.039 4.589 4.550 0.000 0.000 0.330 27 Y C 0.580 176.531 175.900 0.085 0.000 1.143 27 Y CA -0.053 58.101 58.100 0.090 0.000 1.318 27 Y CB 0.612 39.131 38.460 0.099 0.000 1.234 27 Y HN 0.148 nan 8.280 nan 0.000 0.522 28 N N 2.860 121.658 118.700 0.164 0.000 2.727 28 N HA -0.233 4.507 4.740 0.000 0.000 0.251 28 N C 0.644 176.210 175.510 0.093 0.000 1.040 28 N CA 0.365 53.489 53.050 0.123 0.000 0.712 28 N CB -0.999 37.585 38.487 0.160 0.000 0.912 28 N HN 0.605 nan 8.380 nan 0.000 0.545 29 L N 0.993 122.255 121.223 0.064 0.000 2.187 29 L HA -0.191 4.149 4.340 0.000 0.000 0.213 29 L C 2.493 179.376 176.870 0.023 0.000 1.100 29 L CA 1.823 56.690 54.840 0.045 0.000 0.765 29 L CB -0.120 41.958 42.059 0.032 0.000 0.904 29 L HN 0.326 nan 8.230 nan 0.000 0.437 30 Q N -1.008 118.806 119.800 0.023 0.000 2.181 30 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 30 Q C 2.202 178.210 176.000 0.013 0.000 0.980 30 Q CA 1.696 57.507 55.803 0.014 0.000 0.862 30 Q CB -0.675 28.072 28.738 0.016 0.000 0.905 30 Q HN 0.593 nan 8.270 nan 0.000 0.429 31 A N 0.394 123.232 122.820 0.030 0.000 1.997 31 A HA 0.104 4.424 4.320 0.000 0.000 0.212 31 A C 2.150 179.751 177.584 0.028 0.000 1.178 31 A CA 0.065 52.120 52.037 0.030 0.000 0.698 31 A CB -0.203 18.829 19.000 0.053 0.000 0.842 31 A HN 0.216 nan 8.150 nan 0.000 0.458 32 I N -0.186 120.405 120.570 0.034 0.000 2.252 32 I HA -0.231 3.939 4.170 0.000 0.000 0.245 32 I C 2.429 178.510 176.117 -0.060 0.000 1.102 32 I CA 1.375 62.684 61.300 0.014 0.000 1.385 32 I CB -0.384 37.634 38.000 0.030 0.000 1.064 32 I HN 0.419 nan 8.210 nan 0.000 0.414 33 E N 0.790 120.947 120.200 -0.072 0.000 2.038 33 E HA -0.226 4.124 4.350 0.000 0.000 0.195 33 E C -0.518 176.043 176.600 -0.066 0.000 1.000 33 E CA 1.594 57.940 56.400 -0.090 0.000 0.803 33 E CB -1.107 28.557 29.700 -0.060 0.000 0.750 33 E HN 0.421 nan 8.360 nan 0.000 0.448 34 P HA -0.174 nan 4.420 nan 0.000 0.216 34 P C 1.242 178.498 177.300 -0.072 0.000 1.150 34 P CA 1.153 64.218 63.100 -0.059 0.000 0.837 34 P CB 0.001 31.665 31.700 -0.060 0.000 0.786 35 L N -1.318 119.873 121.223 -0.053 0.000 2.017 35 L HA -0.156 4.185 4.340 0.000 0.000 0.208 35 L C 2.387 179.262 176.870 0.007 0.000 1.073 35 L CA 1.418 56.236 54.840 -0.037 0.000 0.745 35 L CB -1.249 40.868 42.059 0.098 0.000 0.894 35 L HN -0.131 nan 8.230 nan 0.000 0.432 36 V N -0.298 119.616 119.914 0.001 0.000 2.287 36 V HA -0.298 3.822 4.120 0.000 0.000 0.248 36 V C 2.556 178.647 176.094 -0.005 0.000 1.053 36 V CA 1.759 64.061 62.300 0.002 0.000 1.027 36 V CB -0.555 31.216 31.823 -0.087 0.000 0.646 36 V HN 0.315 nan 8.190 nan 0.000 0.447 37 K N 0.941 121.322 120.400 -0.031 0.000 2.020 37 K HA -0.155 4.165 4.320 0.000 0.000 0.212 37 K C 2.180 178.763 176.600 -0.028 0.000 1.050 37 K CA 1.832 58.102 56.287 -0.027 0.000 0.929 37 K CB -1.356 31.122 32.500 -0.038 0.000 0.714 37 K HN 0.491 nan 8.250 nan 0.000 0.443 38 G N 0.004 108.770 108.800 -0.056 0.000 2.446 38 G HA2 -0.292 3.669 3.960 0.000 0.000 0.217 38 G HA3 -0.292 3.669 3.960 0.000 0.000 0.217 38 G C 1.611 176.486 174.900 -0.042 0.000 1.168 38 G CA 1.314 46.366 45.100 -0.079 0.000 0.771 38 G HN 0.420 nan 8.290 nan 0.000 0.551 39 A N 0.080 122.894 122.820 -0.010 0.000 1.858 39 A HA 0.033 4.353 4.320 0.000 0.000 0.216 39 A C 2.650 180.267 177.584 0.054 0.000 1.190 39 A CA 2.126 54.193 52.037 0.051 0.000 0.617 39 A CB -0.845 18.230 19.000 0.125 0.000 0.827 39 A HN 0.296 nan 8.150 nan 0.000 0.443 40 V N -0.004 119.936 119.914 0.043 0.000 2.233 40 V HA -0.313 3.807 4.120 0.000 0.000 0.247 40 V C 2.448 178.566 176.094 0.040 0.000 1.050 40 V CA 2.460 64.786 62.300 0.043 0.000 1.010 40 V CB -1.058 30.785 31.823 0.033 0.000 0.637 40 V HN 0.652 nan 8.190 nan 0.000 0.444 41 E N -0.123 120.090 120.200 0.022 0.000 2.070 41 E HA -0.232 4.118 4.350 0.000 0.000 0.197 41 E C 2.307 178.924 176.600 0.028 0.000 1.004 41 E CA 2.030 58.440 56.400 0.016 0.000 0.805 41 E CB -0.336 29.361 29.700 -0.003 0.000 0.744 41 E HN 0.607 nan 8.360 nan 0.000 0.451 42 T N 0.872 115.449 114.554 0.039 0.000 2.684 42 T HA -0.183 4.167 4.350 0.000 0.000 0.267 42 T C 1.888 176.689 174.700 0.167 0.000 1.036 42 T CA 1.314 63.458 62.100 0.073 0.000 1.148 42 T CB -0.152 68.767 68.868 0.086 0.000 0.863 42 T HN 0.147 nan 8.240 nan 0.000 0.436 43 M N 0.174 119.883 119.600 0.180 0.000 2.080 43 M HA -0.060 4.420 4.480 0.000 0.000 0.260 43 M C 2.282 178.681 176.300 0.165 0.000 1.068 43 M CA 1.730 57.165 55.300 0.225 0.000 1.109 43 M CB -0.595 32.072 32.600 0.112 0.000 1.342 43 M HN 0.234 nan 8.290 nan 0.000 0.405 44 I N -0.090 120.534 120.570 0.090 0.000 2.133 44 I HA -0.277 3.893 4.170 0.000 0.000 0.238 44 I C 2.239 178.373 176.117 0.028 0.000 1.074 44 I CA 1.604 62.937 61.300 0.055 0.000 1.342 44 I CB -0.419 37.603 38.000 0.037 0.000 1.053 44 I HN 0.327 nan 8.210 nan 0.000 0.404 45 E N 0.438 120.643 120.200 0.009 0.000 2.072 45 E HA -0.171 4.179 4.350 0.000 0.000 0.191 45 E C 1.970 178.524 176.600 -0.076 0.000 0.985 45 E CA 0.859 57.244 56.400 -0.025 0.000 0.801 45 E CB 0.128 29.814 29.700 -0.024 0.000 0.750 45 E HN 0.262 nan 8.360 nan 0.000 0.452 46 K N -0.184 120.132 120.400 -0.140 0.000 2.334 46 K HA 0.061 4.381 4.320 0.000 0.000 0.195 46 K C 0.774 177.030 176.600 -0.575 0.000 1.045 46 K CA 0.768 56.833 56.287 -0.369 0.000 1.004 46 K CB 0.319 32.511 32.500 -0.513 0.000 0.837 46 K HN 0.268 nan 8.250 nan 0.000 0.510 47 H N 0.017 119.093 119.070 0.010 0.000 2.923 47 H HA 0.139 4.695 4.556 0.000 0.000 0.268 47 H C -0.759 174.578 175.328 0.014 0.000 1.148 47 H CA -0.341 55.715 56.048 0.013 0.000 1.146 47 H CB 0.647 30.420 29.762 0.018 0.000 1.607 47 H HN -0.005 nan 8.280 nan 0.000 0.566 48 D N 0.256 120.697 120.400 0.069 0.000 2.870 48 D HA -0.148 4.492 4.640 0.000 0.000 0.228 48 D C -0.419 175.920 176.300 0.065 0.000 1.147 48 D CA 0.424 54.455 54.000 0.051 0.000 0.757 48 D CB -1.675 39.148 40.800 0.038 0.000 1.091 48 D HN 0.183 nan 8.370 nan 0.000 0.429 49 V N 0.152 120.116 119.914 0.082 0.000 2.649 49 V HA 0.098 4.219 4.120 0.000 0.000 0.292 49 V C 1.094 177.220 176.094 0.054 0.000 1.055 49 V CA -0.146 62.196 62.300 0.071 0.000 1.023 49 V CB 1.451 33.321 31.823 0.080 0.000 0.992 49 V HN -0.027 nan 8.190 nan 0.000 0.480 50 K N 3.718 124.146 120.400 0.047 0.000 2.258 50 K HA 0.308 4.628 4.320 0.000 0.000 0.284 50 K C 0.977 177.602 176.600 0.042 0.000 1.051 50 K CA -0.370 55.940 56.287 0.039 0.000 0.923 50 K CB 1.262 33.781 32.500 0.033 0.000 1.046 50 K HN 0.567 nan 8.250 nan 0.000 0.474 51 L N 2.752 123.998 121.223 0.037 0.000 2.051 51 L HA -0.322 4.018 4.340 0.000 0.000 0.214 51 L C 1.265 178.159 176.870 0.041 0.000 1.076 51 L CA 1.842 56.705 54.840 0.038 0.000 0.758 51 L CB 0.034 42.111 42.059 0.030 0.000 0.890 51 L HN 0.686 nan 8.230 nan 0.000 0.433 52 E N -0.542 119.680 120.200 0.037 0.000 2.268 52 E HA -0.165 4.185 4.350 0.000 0.000 0.195 52 E C 1.264 177.892 176.600 0.047 0.000 0.995 52 E CA 1.125 57.547 56.400 0.037 0.000 0.836 52 E CB -0.295 29.422 29.700 0.028 0.000 0.763 52 E HN 0.606 nan 8.360 nan 0.000 0.491 53 N N 0.086 118.817 118.700 0.052 0.000 2.314 53 N HA 0.166 4.906 4.740 0.000 0.000 0.200 53 N C -0.599 174.969 175.510 0.097 0.000 1.135 53 N CA -0.083 53.007 53.050 0.066 0.000 0.835 53 N CB 0.425 38.945 38.487 0.055 0.000 0.989 53 N HN 0.080 nan 8.380 nan 0.000 0.478 54 I N 0.898 121.521 120.570 0.088 0.000 2.382 54 I HA 0.215 4.385 4.170 0.000 0.000 0.285 54 I C -0.888 175.285 176.117 0.094 0.000 1.007 54 I CA -0.796 60.559 61.300 0.090 0.000 1.142 54 I CB 1.302 39.342 38.000 0.066 0.000 1.289 54 I HN -0.126 nan 8.210 nan 0.000 0.453 55 D N 7.554 128.022 120.400 0.114 0.000 2.175 55 D HA 0.547 5.187 4.640 0.000 0.000 0.248 55 D C -0.224 176.098 176.300 0.037 0.000 1.047 55 D CA -0.034 54.025 54.000 0.098 0.000 0.883 55 D CB 2.492 43.398 40.800 0.177 0.000 1.180 55 D HN 0.303 nan 8.370 nan 0.000 0.438 56 I N 2.254 122.853 120.570 0.049 0.000 2.448 56 I HA 0.150 4.320 4.170 0.000 0.000 0.281 56 I C 0.217 176.358 176.117 0.040 0.000 1.027 56 I CA -0.678 60.657 61.300 0.059 0.000 1.111 56 I CB 1.288 39.349 38.000 0.103 0.000 1.236 56 I HN 0.036 nan 8.210 nan 0.000 0.452 57 E N 4.397 124.587 120.200 -0.017 0.000 2.243 57 E HA 0.686 5.036 4.350 0.000 0.000 0.260 57 E C -0.564 175.908 176.600 -0.213 0.000 0.985 57 E CA -0.608 55.749 56.400 -0.070 0.000 0.858 57 E CB 2.411 32.066 29.700 -0.075 0.000 1.210 57 E HN 0.580 nan 8.360 nan 0.000 0.411 58 S N -1.068 114.477 115.700 -0.259 0.000 2.588 58 S HA 0.718 5.188 4.470 0.000 0.000 0.275 58 S C -0.559 173.909 174.600 -0.220 0.000 1.130 58 S CA -0.715 57.194 58.200 -0.484 0.000 0.855 58 S CB 1.389 64.242 63.200 -0.578 0.000 1.116 58 S HN 0.471 nan 8.310 nan 0.000 0.472 59 V N -2.102 117.708 119.914 -0.174 0.000 3.130 59 V HA 0.695 4.815 4.120 0.000 0.000 0.310 59 V C -2.621 173.486 176.094 0.023 0.000 1.158 59 V CA -2.325 59.945 62.300 -0.049 0.000 1.029 59 V CB 0.838 32.640 31.823 -0.034 0.000 1.057 59 V HN 0.625 nan 8.190 nan 0.000 0.436 60 P HA 0.103 nan 4.420 nan 0.000 0.210 60 P C 0.634 178.081 177.300 0.244 0.000 1.185 60 P CA 2.202 65.394 63.100 0.154 0.000 0.924 60 P CB -0.058 31.736 31.700 0.156 0.000 0.786 61 G N -2.794 106.122 108.800 0.193 0.000 2.714 61 G HA2 0.339 4.299 3.960 0.000 0.000 0.292 61 G HA3 0.339 4.299 3.960 0.000 0.000 0.292 61 G C 0.670 175.614 174.900 0.074 0.000 1.308 61 G CA -0.180 44.995 45.100 0.124 0.000 0.964 61 G HN -0.113 nan 8.290 nan 0.000 0.484 62 S N -0.621 115.092 115.700 0.021 0.000 2.400 62 S HA -0.140 4.330 4.470 0.000 0.000 0.232 62 S C 1.572 176.189 174.600 0.029 0.000 1.025 62 S CA 1.247 59.455 58.200 0.012 0.000 0.993 62 S CB -0.274 62.917 63.200 -0.014 0.000 0.808 62 S HN 0.615 nan 8.310 nan 0.000 0.478 63 W N 2.312 123.556 121.300 -0.092 0.000 2.350 63 W HA -0.154 4.506 4.660 0.000 0.000 0.289 63 W C 1.049 177.539 176.519 -0.049 0.000 1.215 63 W CA 1.421 58.721 57.345 -0.074 0.000 1.236 63 W CB -0.141 29.280 29.460 -0.066 0.000 1.130 63 W HN 0.303 nan 8.180 nan 0.000 0.541 64 E N 0.453 120.670 120.200 0.028 0.000 2.427 64 E HA -0.114 4.236 4.350 0.000 0.000 0.196 64 E C 1.856 178.384 176.600 -0.119 0.000 1.028 64 E CA 0.312 56.682 56.400 -0.050 0.000 0.864 64 E CB -0.624 29.106 29.700 0.051 0.000 0.813 64 E HN 0.071 nan 8.360 nan 0.000 0.514 65 L N 0.986 122.136 121.223 -0.123 0.000 1.978 65 L HA -0.172 4.168 4.340 0.000 0.000 0.218 65 L C -0.800 175.974 176.870 -0.160 0.000 1.075 65 L CA 2.188 56.951 54.840 -0.128 0.000 0.767 65 L CB -1.455 40.532 42.059 -0.119 0.000 0.890 65 L HN 0.146 nan 8.230 nan 0.000 0.434 66 P HA -0.185 nan 4.420 nan 0.000 0.215 66 P C 1.574 178.771 177.300 -0.171 0.000 1.153 66 P CA 1.393 64.372 63.100 -0.201 0.000 0.853 66 P CB -0.080 31.463 31.700 -0.262 0.000 0.788 67 Q N -0.939 118.745 119.800 -0.193 0.000 2.079 67 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 67 Q C 2.449 178.396 176.000 -0.089 0.000 0.974 67 Q CA 1.629 57.352 55.803 -0.133 0.000 0.840 67 Q CB -1.177 27.483 28.738 -0.130 0.000 0.898 67 Q HN 0.267 nan 8.270 nan 0.000 0.430 68 G N 1.522 110.268 108.800 -0.090 0.000 2.421 68 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 68 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 68 G C 1.472 176.329 174.900 -0.072 0.000 1.171 68 G CA 0.632 45.690 45.100 -0.070 0.000 0.775 68 G HN 0.203 nan 8.290 nan 0.000 0.543 69 I N 0.136 120.651 120.570 -0.093 0.000 2.179 69 I HA -0.170 4.001 4.170 0.000 0.000 0.242 69 I C 2.856 178.936 176.117 -0.062 0.000 1.088 69 I CA 1.245 62.489 61.300 -0.094 0.000 1.357 69 I CB -0.241 37.693 38.000 -0.110 0.000 1.051 69 I HN 0.125 nan 8.210 nan 0.000 0.409 70 R N 1.249 121.712 120.500 -0.061 0.000 2.081 70 R HA -0.201 4.139 4.340 0.000 0.000 0.235 70 R C 2.371 178.661 176.300 -0.017 0.000 1.131 70 R CA 1.721 57.797 56.100 -0.040 0.000 0.960 70 R CB -0.273 29.996 30.300 -0.053 0.000 0.856 70 R HN 0.359 nan 8.270 nan 0.000 0.436 71 A N 0.278 123.086 122.820 -0.020 0.000 1.883 71 A HA -0.150 4.170 4.320 0.000 0.000 0.217 71 A C 2.253 179.851 177.584 0.022 0.000 1.186 71 A CA 2.019 54.055 52.037 -0.002 0.000 0.624 71 A CB -0.652 18.344 19.000 -0.007 0.000 0.822 71 A HN 0.449 nan 8.150 nan 0.000 0.444 72 S N -0.105 115.611 115.700 0.027 0.000 2.368 72 S HA -0.107 4.364 4.470 0.000 0.000 0.225 72 S C 1.766 176.465 174.600 0.166 0.000 1.030 72 S CA 1.287 59.540 58.200 0.089 0.000 0.999 72 S CB -0.369 62.858 63.200 0.044 0.000 0.844 72 S HN 0.447 nan 8.310 nan 0.000 0.459 73 I N 2.008 122.645 120.570 0.111 0.000 2.335 73 I HA -0.166 4.004 4.170 0.000 0.000 0.251 73 I C 2.492 178.662 176.117 0.089 0.000 1.129 73 I CA 0.965 62.347 61.300 0.136 0.000 1.402 73 I CB -1.694 36.343 38.000 0.061 0.000 1.069 73 I HN 0.233 nan 8.210 nan 0.000 0.424 74 A N 0.338 123.190 122.820 0.054 0.000 1.930 74 A HA -0.098 4.222 4.320 0.000 0.000 0.215 74 A C 2.432 180.031 177.584 0.024 0.000 1.176 74 A CA 0.636 52.690 52.037 0.028 0.000 0.632 74 A CB -0.222 18.787 19.000 0.015 0.000 0.819 74 A HN 0.196 nan 8.150 nan 0.000 0.445 75 R N 0.383 120.907 120.500 0.040 0.000 2.082 75 R HA -0.015 4.325 4.340 0.000 0.000 0.228 75 R C 0.142 176.438 176.300 -0.007 0.000 1.140 75 R CA 1.164 57.280 56.100 0.026 0.000 0.920 75 R CB -0.829 29.500 30.300 0.048 0.000 0.828 75 R HN 0.519 nan 8.270 nan 0.000 0.430 76 N N -0.362 118.328 118.700 -0.016 0.000 2.725 76 N HA 0.208 4.948 4.740 0.000 0.000 0.312 76 N C -0.623 174.725 175.510 -0.271 0.000 1.295 76 N CA -0.289 52.646 53.050 -0.191 0.000 0.914 76 N CB 0.774 39.040 38.487 -0.369 0.000 1.177 76 N HN -0.111 nan 8.380 nan 0.000 0.601 77 T N 0.773 115.055 114.554 -0.453 0.000 2.792 77 T HA 0.558 4.908 4.350 0.000 0.000 0.280 77 T C -1.144 173.252 174.700 -0.505 0.000 0.990 77 T CA -0.224 61.684 62.100 -0.319 0.000 0.960 77 T CB 0.157 68.922 68.868 -0.172 0.000 0.939 77 T HN 0.216 nan 8.240 nan 0.000 0.439 78 Y N 0.552 120.848 120.300 -0.007 0.000 2.545 78 Y HA 0.375 4.925 4.550 0.000 0.000 0.348 78 Y C 1.087 176.982 175.900 -0.008 0.000 1.002 78 Y CA -1.174 56.922 58.100 -0.006 0.000 1.039 78 Y CB 1.517 39.972 38.460 -0.008 0.000 1.271 78 Y HN 0.550 nan 8.280 nan 0.000 0.467 79 D N 0.837 121.336 120.400 0.166 0.000 2.305 79 D HA 0.306 4.946 4.640 0.000 0.000 0.206 79 D C 0.048 176.388 176.300 0.066 0.000 0.974 79 D CA 0.818 54.868 54.000 0.084 0.000 0.871 79 D CB 0.660 41.494 40.800 0.056 0.000 0.947 79 D HN 0.484 nan 8.370 nan 0.000 0.516 80 A N 0.223 123.089 122.820 0.076 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 -0.022 0.000 1.062 80 A CA -0.607 51.442 52.037 0.020 0.000 0.682 80 A CB 1.925 20.927 19.000 0.003 0.000 1.278 80 A HN -0.046 nan 8.150 nan 0.000 0.410 81 V N 1.742 121.617 119.914 -0.065 0.000 2.925 81 V HA 0.819 4.939 4.120 0.000 0.000 0.311 81 V C -1.503 174.529 176.094 -0.103 0.000 1.104 81 V CA -0.787 61.437 62.300 -0.127 0.000 0.954 81 V CB 1.714 33.433 31.823 -0.173 0.000 1.022 81 V HN 0.800 nan 8.190 nan 0.000 0.427 82 I N 5.467 125.978 120.570 -0.100 0.000 2.389 82 I HA 0.579 4.749 4.170 0.000 0.000 0.288 82 I C 0.666 176.716 176.117 -0.111 0.000 0.999 82 I CA -0.565 60.679 61.300 -0.093 0.000 1.129 82 I CB 1.803 39.795 38.000 -0.014 0.000 1.288 82 I HN 0.796 nan 8.210 nan 0.000 0.444 83 G N 7.549 116.249 108.800 -0.167 0.000 2.329 83 G HA2 0.681 4.641 3.960 0.000 0.000 0.309 83 G HA3 0.681 4.641 3.960 0.000 0.000 0.309 83 G C -0.592 174.201 174.900 -0.178 0.000 1.110 83 G CA -0.320 44.689 45.100 -0.153 0.000 0.923 83 G HN 0.504 nan 8.290 nan 0.000 0.430 84 I N 2.148 122.681 120.570 -0.062 0.000 2.436 84 I HA 0.678 4.848 4.170 0.000 0.000 0.289 84 I C 0.472 176.621 176.117 0.054 0.000 1.010 84 I CA -0.583 60.709 61.300 -0.012 0.000 1.098 84 I CB 2.293 40.374 38.000 0.135 0.000 1.266 84 I HN 0.618 nan 8.210 nan 0.000 0.434 85 G N 4.526 113.346 108.800 0.033 0.000 2.677 85 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 85 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 85 G C -1.919 173.033 174.900 0.087 0.000 1.435 85 G CA -0.408 44.734 45.100 0.071 0.000 0.826 85 G HN 0.270 nan 8.290 nan 0.000 0.491 86 V N 1.070 121.055 119.914 0.117 0.000 2.482 86 V HA 0.491 4.611 4.120 0.000 0.000 0.295 86 V C -0.416 175.763 176.094 0.142 0.000 1.026 86 V CA -0.482 61.897 62.300 0.132 0.000 0.856 86 V CB 1.298 33.207 31.823 0.143 0.000 1.001 86 V HN 0.609 nan 8.190 nan 0.000 0.424 87 L N 6.142 127.463 121.223 0.163 0.000 2.296 87 L HA 0.641 4.981 4.340 0.000 0.000 0.286 87 L C -0.595 176.489 176.870 0.356 0.000 1.023 87 L CA -0.272 54.712 54.840 0.241 0.000 0.812 87 L CB 1.740 43.910 42.059 0.185 0.000 1.223 87 L HN 0.477 nan 8.230 nan 0.000 0.421 88 I N 3.393 124.115 120.570 0.253 0.000 2.433 88 I HA 0.322 4.492 4.170 0.000 0.000 0.292 88 I C 0.110 176.118 176.117 -0.183 0.000 1.001 88 I CA -1.087 60.229 61.300 0.026 0.000 1.119 88 I CB 1.780 39.802 38.000 0.037 0.000 1.289 88 I HN 0.439 nan 8.210 nan 0.000 0.438 89 K N 3.810 123.758 120.400 -0.753 0.000 2.484 89 K HA 0.170 4.490 4.320 0.000 0.000 0.280 89 K C 0.120 176.568 176.600 -0.253 0.000 1.013 89 K CA 0.263 56.047 56.287 -0.839 0.000 1.029 89 K CB 0.800 32.806 32.500 -0.824 0.000 0.902 89 K HN 0.900 nan 8.250 nan 0.000 0.481 90 G N 1.334 110.086 108.800 -0.079 0.000 2.940 90 G HA2 0.160 4.120 3.960 0.000 0.000 0.164 90 G HA3 0.160 4.120 3.960 0.000 0.000 0.164 90 G C 0.423 175.321 174.900 -0.004 0.000 1.326 90 G CA -0.343 44.757 45.100 -0.001 0.000 1.020 90 G HN 0.528 nan 8.290 nan 0.000 0.586 91 S N -0.716 114.995 115.700 0.018 0.000 2.503 91 S HA 0.141 4.611 4.470 0.000 0.000 0.217 91 S C 1.303 175.923 174.600 0.035 0.000 0.999 91 S CA 0.794 59.003 58.200 0.014 0.000 0.914 91 S CB -0.034 63.172 63.200 0.009 0.000 0.782 91 S HN 0.934 nan 8.310 nan 0.000 0.520 92 T N -0.982 113.610 114.554 0.064 0.000 2.876 92 T HA 0.432 4.782 4.350 0.000 0.000 0.277 92 T C 0.806 175.587 174.700 0.134 0.000 0.997 92 T CA -0.737 61.418 62.100 0.092 0.000 0.966 92 T CB 0.527 69.450 68.868 0.092 0.000 1.312 92 T HN -0.147 nan 8.240 nan 0.000 0.598 93 M N 0.125 119.823 119.600 0.164 0.000 2.561 93 M HA 0.118 4.598 4.480 0.000 0.000 0.238 93 M C 1.611 178.024 176.300 0.188 0.000 1.131 93 M CA 0.492 55.875 55.300 0.137 0.000 1.046 93 M CB -1.759 30.965 32.600 0.207 0.000 1.532 93 M HN 0.873 nan 8.290 nan 0.000 0.497 94 H N 0.774 119.930 119.070 0.144 0.000 2.321 94 H HA -0.254 4.302 4.556 0.000 0.000 0.295 94 H C 1.739 177.137 175.328 0.116 0.000 1.102 94 H CA 2.634 58.762 56.048 0.135 0.000 1.266 94 H CB -0.314 29.503 29.762 0.092 0.000 1.363 94 H HN 0.345 nan 8.280 nan 0.000 0.492 95 F N 1.350 121.312 119.950 0.020 0.000 2.095 95 F HA -0.194 4.333 4.527 0.000 0.000 0.298 95 F C 2.163 177.890 175.800 -0.121 0.000 1.104 95 F CA 2.008 59.972 58.000 -0.060 0.000 1.232 95 F CB -0.334 38.657 39.000 -0.014 0.000 0.987 95 F HN 0.196 nan 8.300 nan 0.000 0.475 96 E N -0.306 119.772 120.200 -0.204 0.000 2.038 96 E HA -0.227 4.123 4.350 0.000 0.000 0.195 96 E C 2.017 178.334 176.600 -0.472 0.000 1.000 96 E CA 2.211 58.346 56.400 -0.442 0.000 0.803 96 E CB -0.734 28.692 29.700 -0.457 0.000 0.750 96 E HN 0.562 nan 8.360 nan 0.000 0.448 97 Y N 0.087 120.323 120.300 -0.107 0.000 2.200 97 Y HA -0.047 4.503 4.550 0.000 0.000 0.290 97 Y C 2.126 177.968 175.900 -0.096 0.000 1.137 97 Y CA 0.587 58.637 58.100 -0.083 0.000 1.163 97 Y CB -0.425 38.002 38.460 -0.056 0.000 0.988 97 Y HN 0.040 nan 8.280 nan 0.000 0.518 98 I N -1.113 119.410 120.570 -0.078 0.000 2.179 98 I HA -0.309 3.861 4.170 0.000 0.000 0.242 98 I C 2.323 178.400 176.117 -0.067 0.000 1.088 98 I CA 1.380 62.653 61.300 -0.044 0.000 1.357 98 I CB -0.539 37.327 38.000 -0.224 0.000 1.051 98 I HN 0.093 nan 8.210 nan 0.000 0.409 99 S N 0.231 115.768 115.700 -0.272 0.000 2.353 99 S HA -0.277 4.193 4.470 0.000 0.000 0.222 99 S C 1.961 176.466 174.600 -0.157 0.000 1.035 99 S CA 1.706 59.719 58.200 -0.311 0.000 1.025 99 S CB -0.356 62.472 63.200 -0.619 0.000 0.902 99 S HN 0.461 nan 8.310 nan 0.000 0.440 100 E N 0.901 121.041 120.200 -0.100 0.000 2.077 100 E HA -0.164 4.186 4.350 0.000 0.000 0.193 100 E C 2.158 178.848 176.600 0.150 0.000 0.989 100 E CA 1.055 57.482 56.400 0.046 0.000 0.800 100 E CB -0.226 29.528 29.700 0.090 0.000 0.746 100 E HN 0.479 nan 8.360 nan 0.000 0.452 101 A N 0.371 123.265 122.820 0.123 0.000 1.930 101 A HA -0.107 4.213 4.320 0.000 0.000 0.217 101 A C 2.359 179.935 177.584 -0.014 0.000 1.175 101 A CA 1.259 53.367 52.037 0.117 0.000 0.627 101 A CB -0.449 18.709 19.000 0.263 0.000 0.815 101 A HN 0.220 nan 8.150 nan 0.000 0.443 102 V N -0.528 119.354 119.914 -0.053 0.000 2.379 102 V HA -0.184 3.936 4.120 0.000 0.000 0.245 102 V C 2.559 178.572 176.094 -0.134 0.000 1.044 102 V CA 1.781 63.995 62.300 -0.142 0.000 1.036 102 V CB -0.600 31.152 31.823 -0.118 0.000 0.664 102 V HN 0.358 nan 8.190 nan 0.000 0.453 103 V N -0.412 119.427 119.914 -0.125 0.000 2.295 103 V HA -0.268 3.853 4.120 0.000 0.000 0.246 103 V C 2.434 178.408 176.094 -0.201 0.000 1.049 103 V CA 2.037 64.229 62.300 -0.180 0.000 1.024 103 V CB -0.874 30.820 31.823 -0.217 0.000 0.648 103 V HN 0.609 nan 8.190 nan 0.000 0.447 104 H N 0.176 119.191 119.070 -0.091 0.000 2.387 104 H HA -0.089 4.467 4.556 0.000 0.000 0.299 104 H C 2.395 177.663 175.328 -0.101 0.000 1.090 104 H CA 1.663 57.663 56.048 -0.079 0.000 1.332 104 H CB -0.534 29.192 29.762 -0.059 0.000 1.386 104 H HN 0.498 nan 8.280 nan 0.000 0.516 105 G N 0.917 109.699 108.800 -0.030 0.000 2.421 105 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 105 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 105 G C 1.952 176.782 174.900 -0.117 0.000 1.171 105 G CA 0.519 45.553 45.100 -0.111 0.000 0.775 105 G HN 0.246 nan 8.290 nan 0.000 0.543 106 L N -0.561 120.584 121.223 -0.131 0.000 2.046 106 L HA -0.062 4.278 4.340 0.000 0.000 0.208 106 L C 2.822 179.629 176.870 -0.105 0.000 1.077 106 L CA 1.408 56.170 54.840 -0.129 0.000 0.747 106 L CB -0.355 41.614 42.059 -0.149 0.000 0.896 106 L HN 0.272 nan 8.230 nan 0.000 0.432 107 M N 0.035 119.575 119.600 -0.101 0.000 2.117 107 M HA -0.216 4.264 4.480 0.000 0.000 0.262 107 M C 2.372 178.640 176.300 -0.053 0.000 1.065 107 M CA 1.744 56.996 55.300 -0.080 0.000 1.114 107 M CB -0.456 32.093 32.600 -0.086 0.000 1.361 107 M HN 0.016 nan 8.290 nan 0.000 0.408 108 R N -0.665 119.810 120.500 -0.042 0.000 2.083 108 R HA -0.133 4.207 4.340 0.000 0.000 0.237 108 R C 1.869 178.143 176.300 -0.043 0.000 1.137 108 R CA 2.134 58.215 56.100 -0.033 0.000 0.951 108 R CB -0.636 29.646 30.300 -0.031 0.000 0.851 108 R HN 0.359 nan 8.270 nan 0.000 0.434 109 V N 0.563 120.441 119.914 -0.060 0.000 2.332 109 V HA -0.209 3.911 4.120 0.000 0.000 0.248 109 V C 2.410 178.476 176.094 -0.047 0.000 1.055 109 V CA 2.143 64.408 62.300 -0.058 0.000 1.038 109 V CB -0.931 30.846 31.823 -0.077 0.000 0.651 109 V HN 0.709 nan 8.190 nan 0.000 0.450 110 G N -0.628 108.141 108.800 -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 1.567 176.449 174.900 -0.031 0.000 1.162 110 G CA 0.740 45.814 45.100 -0.043 0.000 0.777 110 G HN 0.459 nan 8.290 nan 0.000 0.539 111 L N 0.304 121.509 121.223 -0.030 0.000 2.093 111 L HA -0.025 4.315 4.340 0.000 0.000 0.208 111 L C 2.488 179.348 176.870 -0.018 0.000 1.085 111 L CA 0.984 55.811 54.840 -0.021 0.000 0.755 111 L CB -0.354 41.694 42.059 -0.018 0.000 0.904 111 L HN 0.087 nan 8.230 nan 0.000 0.435 112 D N -0.246 120.142 120.400 -0.020 0.000 2.097 112 D HA -0.158 4.483 4.640 0.000 0.000 0.195 112 D C 2.396 178.687 176.300 -0.014 0.000 0.989 112 D CA 1.824 55.813 54.000 -0.017 0.000 0.827 112 D CB -0.054 40.733 40.800 -0.022 0.000 0.966 112 D HN 0.292 nan 8.370 nan 0.000 0.456 113 S N -1.308 114.383 115.700 -0.014 0.000 2.470 113 S HA 0.181 4.651 4.470 0.000 0.000 0.225 113 S C 1.869 176.468 174.600 -0.003 0.000 1.006 113 S CA 1.050 59.246 58.200 -0.007 0.000 0.934 113 S CB 0.370 63.568 63.200 -0.004 0.000 0.778 113 S HN 0.343 nan 8.310 nan 0.000 0.517 114 G N 0.308 109.104 108.800 -0.007 0.000 2.179 114 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 114 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 114 G C 0.041 174.940 174.900 -0.001 0.000 0.977 114 G CA 0.124 45.221 45.100 -0.005 0.000 0.641 114 G HN 0.773 nan 8.290 nan 0.000 0.533 115 V N 2.058 121.973 119.914 0.001 0.000 2.432 115 V HA 0.436 4.556 4.120 0.000 0.000 0.275 115 V C -1.607 174.482 176.094 -0.009 0.000 1.043 115 V CA -1.596 60.709 62.300 0.008 0.000 0.925 115 V CB 1.454 33.293 31.823 0.026 0.000 0.985 115 V HN 0.100 nan 8.190 nan 0.000 0.466 116 P HA 0.099 nan 4.420 nan 0.000 0.263 116 P C -0.730 176.546 177.300 -0.040 0.000 1.195 116 P CA 0.209 63.295 63.100 -0.024 0.000 0.762 116 P CB 0.442 32.132 31.700 -0.017 0.000 0.799 117 V N 6.268 126.147 119.914 -0.058 0.000 2.378 117 V HA 0.239 4.359 4.120 0.000 0.000 0.288 117 V C 0.287 176.319 176.094 -0.104 0.000 1.016 117 V CA -0.589 61.661 62.300 -0.085 0.000 0.840 117 V CB 1.266 33.032 31.823 -0.094 0.000 0.994 117 V HN 0.361 nan 8.190 nan 0.000 0.431 118 I N 5.152 125.651 120.570 -0.119 0.000 2.395 118 I HA 0.279 4.449 4.170 0.000 0.000 0.289 118 I C -0.060 175.892 176.117 -0.275 0.000 1.023 118 I CA -0.337 60.870 61.300 -0.155 0.000 1.350 118 I CB 1.404 39.342 38.000 -0.103 0.000 1.409 118 I HN 0.473 nan 8.210 nan 0.000 0.507 119 L N 6.845 127.867 121.223 -0.335 0.000 2.312 119 L HA 0.488 4.828 4.340 0.000 0.000 0.287 119 L C 0.834 177.177 176.870 -0.879 0.000 1.091 119 L CA 0.466 55.044 54.840 -0.437 0.000 0.846 119 L CB 0.199 42.085 42.059 -0.287 0.000 1.219 119 L HN 0.690 nan 8.230 nan 0.000 0.439 120 G N 6.245 114.449 108.800 -0.993 0.000 4.291 120 G HA2 0.222 4.182 3.960 0.000 0.000 0.304 120 G HA3 0.222 4.182 3.960 0.000 0.000 0.304 120 G C -0.190 174.219 174.900 -0.819 0.000 1.264 120 G CA -0.324 43.675 45.100 -1.835 0.000 1.039 120 G HN 0.463 nan 8.290 nan 0.000 0.578 121 L N 1.269 122.206 121.223 -0.478 0.000 2.275 121 L HA 0.534 4.874 4.340 0.000 0.000 0.288 121 L C -0.560 176.288 176.870 -0.036 0.000 1.046 121 L CA -0.568 54.164 54.840 -0.179 0.000 0.805 121 L CB 1.601 43.565 42.059 -0.159 0.000 1.193 121 L HN 0.006 nan 8.230 nan 0.000 0.426 122 L N 4.023 125.285 121.223 0.065 0.000 2.296 122 L HA 0.408 4.749 4.340 0.000 0.000 0.286 122 L C 0.068 177.014 176.870 0.126 0.000 1.023 122 L CA -0.491 54.422 54.840 0.121 0.000 0.812 122 L CB 1.864 44.011 42.059 0.148 0.000 1.223 122 L HN 0.578 nan 8.230 nan 0.000 0.421 123 T N 0.627 115.270 114.554 0.149 0.000 3.060 123 T HA 0.539 4.889 4.350 0.000 0.000 0.367 123 T C -0.301 174.583 174.700 0.306 0.000 1.229 123 T CA -0.686 61.579 62.100 0.275 0.000 1.104 123 T CB 0.712 69.664 68.868 0.140 0.000 1.083 123 T HN 0.318 nan 8.240 nan 0.000 0.524 124 V N 1.584 121.636 119.914 0.229 0.000 2.994 124 V HA 0.590 4.710 4.120 0.000 0.000 0.318 124 V C 0.723 176.743 176.094 -0.123 0.000 1.085 124 V CA -1.234 61.105 62.300 0.065 0.000 0.998 124 V CB 1.351 33.204 31.823 0.050 0.000 1.063 124 V HN 0.461 nan 8.190 nan 0.000 0.447 125 L N 1.810 122.959 121.223 -0.124 0.000 2.270 125 L HA 0.259 4.599 4.340 0.000 0.000 0.210 125 L C 0.667 177.442 176.870 -0.158 0.000 1.104 125 L CA 1.289 56.008 54.840 -0.200 0.000 0.804 125 L CB -1.888 40.096 42.059 -0.124 0.000 0.937 125 L HN 1.132 nan 8.230 nan 0.000 0.450 126 N N -3.935 114.712 118.700 -0.088 0.000 3.046 126 N HA 0.077 4.817 4.740 0.000 0.000 0.243 126 N C 0.400 175.900 175.510 -0.016 0.000 1.452 126 N CA -0.647 52.370 53.050 -0.055 0.000 0.882 126 N CB 0.737 39.195 38.487 -0.049 0.000 1.425 126 N HN -0.274 nan 8.380 nan 0.000 0.517 127 E N 0.197 120.397 120.200 -0.001 0.000 2.070 127 E HA -0.240 4.110 4.350 0.000 0.000 0.197 127 E C 0.670 177.285 176.600 0.025 0.000 1.004 127 E CA 1.933 58.345 56.400 0.020 0.000 0.805 127 E CB -0.160 29.551 29.700 0.020 0.000 0.744 127 E HN 0.665 nan 8.360 nan 0.000 0.451 128 E N 0.792 121.000 120.200 0.013 0.000 2.086 128 E HA -0.228 4.122 4.350 0.000 0.000 0.200 128 E C 2.155 178.781 176.600 0.044 0.000 1.012 128 E CA 1.484 57.896 56.400 0.020 0.000 0.812 128 E CB -0.298 29.394 29.700 -0.013 0.000 0.743 128 E HN 0.337 nan 8.360 nan 0.000 0.453 129 Q N -0.143 119.670 119.800 0.022 0.000 2.135 129 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 129 Q C 2.243 178.291 176.000 0.080 0.000 0.981 129 Q CA 1.321 57.151 55.803 0.046 0.000 0.856 129 Q CB -0.232 28.516 28.738 0.017 0.000 0.902 129 Q HN 0.343 nan 8.270 nan 0.000 0.425 130 A N 0.879 123.733 122.820 0.058 0.000 1.841 130 A HA -0.164 4.156 4.320 0.000 0.000 0.214 130 A C 1.995 179.606 177.584 0.044 0.000 1.195 130 A CA 1.024 53.092 52.037 0.051 0.000 0.611 130 A CB -0.565 18.471 19.000 0.060 0.000 0.835 130 A HN 0.220 nan 8.150 nan 0.000 0.443 131 L N -1.530 119.728 121.223 0.058 0.000 2.043 131 L HA -0.196 4.144 4.340 0.000 0.000 0.212 131 L C 2.380 179.290 176.870 0.066 0.000 1.075 131 L CA 1.946 56.816 54.840 0.050 0.000 0.752 131 L CB -1.690 40.404 42.059 0.058 0.000 0.891 131 L HN 0.610 nan 8.230 nan 0.000 0.432 132 Y N 0.652 120.935 120.300 -0.028 0.000 2.181 132 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 132 Y C 2.586 178.461 175.900 -0.041 0.000 1.146 132 Y CA 1.624 59.712 58.100 -0.021 0.000 1.164 132 Y CB -0.112 38.343 38.460 -0.009 0.000 0.982 132 Y HN 0.102 nan 8.280 nan 0.000 0.515 133 R N -0.550 119.916 120.500 -0.057 0.000 2.313 133 R HA 0.159 4.499 4.340 0.000 0.000 0.199 133 R C 1.614 177.744 176.300 -0.283 0.000 0.958 133 R CA 0.530 56.435 56.100 -0.325 0.000 1.047 133 R CB -0.047 29.949 30.300 -0.506 0.000 0.955 133 R HN 0.291 nan 8.270 nan 0.000 0.481 134 A N -0.140 122.579 122.820 -0.168 0.000 2.345 134 A HA 0.338 4.658 4.320 0.000 0.000 0.225 134 A C 1.311 178.798 177.584 -0.162 0.000 1.243 134 A CA 0.469 52.416 52.037 -0.150 0.000 0.875 134 A CB 0.145 19.101 19.000 -0.074 0.000 0.929 134 A HN 0.352 nan 8.150 nan 0.000 0.502 135 G N -1.557 107.125 108.800 -0.196 0.000 2.175 135 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 135 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 135 G C -0.014 174.808 174.900 -0.129 0.000 0.982 135 G CA 0.350 45.337 45.100 -0.188 0.000 0.641 135 G HN 0.327 nan 8.290 nan 0.000 0.527 136 L N 0.426 121.597 121.223 -0.087 0.000 2.469 136 L HA 0.494 4.834 4.340 0.000 0.000 0.253 136 L C 1.358 178.241 176.870 0.021 0.000 1.143 136 L CA 0.425 55.250 54.840 -0.025 0.000 0.804 136 L CB -0.158 41.902 42.059 0.002 0.000 1.214 136 L HN 0.423 nan 8.230 nan 0.000 0.476 137 N N 0.738 119.473 118.700 0.059 0.000 2.707 137 N HA -0.245 4.495 4.740 0.000 0.000 0.253 137 N C 0.826 176.444 175.510 0.180 0.000 0.998 137 N CA 0.325 53.447 53.050 0.119 0.000 0.751 137 N CB -1.093 37.490 38.487 0.160 0.000 0.920 137 N HN 1.058 nan 8.380 nan 0.000 0.539 138 G N -2.065 106.782 108.800 0.079 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 0.469 175.322 174.900 -0.077 0.000 0.977 138 G CA 0.178 45.323 45.100 0.075 0.000 0.641 138 G HN 0.799 nan 8.290 nan 0.000 0.533 139 G N -0.915 107.645 108.800 -0.399 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 -0.364 174.312 174.900 -0.375 0.000 1.212 139 G CA 0.094 44.604 45.100 -0.983 0.000 0.939 139 G HN 0.942 nan 8.290 nan 0.000 0.513 140 H N 0.119 118.967 119.070 -0.371 0.000 2.517 140 H HA 0.310 4.866 4.556 0.000 0.000 0.317 140 H C 0.157 175.427 175.328 -0.096 0.000 1.080 140 H CA -0.857 55.077 56.048 -0.189 0.000 1.301 140 H CB 0.892 30.551 29.762 -0.172 0.000 1.425 140 H HN 0.339 nan 8.280 nan 0.000 0.471 141 N N 3.391 121.714 118.700 -0.629 0.000 2.431 141 N HA -0.056 4.684 4.740 0.000 0.000 0.265 141 N C 0.073 175.073 175.510 -0.851 0.000 1.184 141 N CA 0.263 52.985 53.050 -0.548 0.000 0.943 141 N CB 0.227 38.489 38.487 -0.375 0.000 1.080 141 N HN 0.703 nan 8.380 nan 0.000 0.477 142 H N 1.977 120.523 119.070 -0.873 0.000 2.524 142 H HA 0.095 4.651 4.556 0.000 0.000 0.282 142 H C 1.789 176.165 175.328 -1.585 0.000 1.016 142 H CA 1.058 56.478 56.048 -1.046 0.000 1.270 142 H CB -0.013 29.240 29.762 -0.850 0.000 1.394 142 H HN 0.727 nan 8.280 nan 0.000 0.568 143 G N 0.292 108.426 108.800 -1.110 0.000 2.450 143 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 143 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 143 G C 1.480 176.157 174.900 -0.372 0.000 1.130 143 G CA 0.852 45.526 45.100 -0.710 0.000 0.760 143 G HN 0.474 nan 8.290 nan 0.000 0.557 144 N N 0.813 119.293 118.700 -0.368 0.000 2.043 144 N HA -0.128 4.612 4.740 0.000 0.000 0.193 144 N C 1.647 177.097 175.510 -0.101 0.000 1.037 144 N CA 1.249 54.197 53.050 -0.170 0.000 0.851 144 N CB -0.158 38.240 38.487 -0.149 0.000 1.027 144 N HN 0.181 nan 8.380 nan 0.000 0.422 145 D N 0.451 120.736 120.400 -0.192 0.000 2.123 145 D HA -0.175 4.465 4.640 0.000 0.000 0.196 145 D C 1.684 178.049 176.300 0.108 0.000 0.992 145 D CA 0.914 54.885 54.000 -0.048 0.000 0.833 145 D CB -0.387 40.366 40.800 -0.080 0.000 0.954 145 D HN 0.450 nan 8.370 nan 0.000 0.455 146 W N 1.468 122.775 121.300 0.010 0.000 2.363 146 W HA 0.034 4.694 4.660 0.000 0.000 0.296 146 W C 2.598 179.106 176.519 -0.018 0.000 1.212 146 W CA 0.768 58.112 57.345 -0.001 0.000 1.260 146 W CB -1.529 27.936 29.460 0.007 0.000 1.131 146 W HN 0.027 nan 8.180 nan 0.000 0.530 147 G N 0.173 109.083 108.800 0.183 0.000 2.446 147 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 147 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 147 G C 1.748 176.641 174.900 -0.012 0.000 1.168 147 G CA 1.636 46.792 45.100 0.093 0.000 0.771 147 G HN 0.240 nan 8.290 nan 0.000 0.551 148 S N 1.070 116.767 115.700 -0.005 0.000 2.382 148 S HA 0.003 4.473 4.470 0.000 0.000 0.228 148 S C 2.769 177.288 174.600 -0.135 0.000 1.027 148 S CA 1.174 59.271 58.200 -0.172 0.000 0.991 148 S CB -0.361 62.873 63.200 0.058 0.000 0.823 148 S HN 0.597 nan 8.310 nan 0.000 0.469 149 A N 1.674 124.494 122.820 0.001 0.000 1.902 149 A HA 0.109 4.429 4.320 0.000 0.000 0.217 149 A C 2.364 179.938 177.584 -0.017 0.000 1.181 149 A CA 1.685 53.732 52.037 0.017 0.000 0.623 149 A CB -1.111 17.940 19.000 0.085 0.000 0.818 149 A HN 0.508 nan 8.150 nan 0.000 0.443 150 A N -0.473 122.341 122.820 -0.011 0.000 1.865 150 A HA -0.040 4.280 4.320 0.000 0.000 0.217 150 A C 2.248 179.799 177.584 -0.055 0.000 1.191 150 A CA 1.911 53.935 52.037 -0.022 0.000 0.623 150 A CB -1.087 17.912 19.000 -0.001 0.000 0.826 150 A HN 0.411 nan 8.150 nan 0.000 0.444 151 V N 0.061 119.902 119.914 -0.122 0.000 2.287 151 V HA -0.306 3.814 4.120 0.000 0.000 0.248 151 V C 2.565 178.598 176.094 -0.102 0.000 1.053 151 V CA 2.454 64.665 62.300 -0.148 0.000 1.027 151 V CB -0.781 30.826 31.823 -0.359 0.000 0.646 151 V HN 0.772 nan 8.190 nan 0.000 0.447 152 E N -0.525 119.608 120.200 -0.112 0.000 2.058 152 E HA -0.253 4.097 4.350 0.000 0.000 0.194 152 E C 2.296 178.880 176.600 -0.027 0.000 0.997 152 E CA 1.562 57.930 56.400 -0.053 0.000 0.801 152 E CB -0.079 29.599 29.700 -0.037 0.000 0.746 152 E HN 0.362 nan 8.360 nan 0.000 0.450 153 M N -0.082 119.504 119.600 -0.025 0.000 2.229 153 M HA -0.042 4.438 4.480 0.000 0.000 0.264 153 M C 2.373 178.668 176.300 -0.009 0.000 1.063 153 M CA 1.375 56.666 55.300 -0.014 0.000 1.114 153 M CB -1.238 31.352 32.600 -0.015 0.000 1.387 153 M HN 0.246 nan 8.290 nan 0.000 0.420 154 G N 0.266 109.060 108.800 -0.010 0.000 2.418 154 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 154 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 154 G C 1.708 176.610 174.900 0.004 0.000 1.158 154 G CA 0.455 45.556 45.100 0.002 0.000 0.771 154 G HN 0.391 nan 8.290 nan 0.000 0.545 155 L N -0.025 121.198 121.223 -0.001 0.000 2.027 155 L HA -0.022 4.318 4.340 0.000 0.000 0.206 155 L C 2.902 179.775 176.870 0.004 0.000 1.074 155 L CA 1.227 56.070 54.840 0.004 0.000 0.745 155 L CB -0.343 41.719 42.059 0.005 0.000 0.898 155 L HN 0.146 nan 8.230 nan 0.000 0.433 156 K N 0.144 120.544 120.400 0.001 0.000 2.281 156 K HA -0.132 4.188 4.320 0.000 0.000 0.203 156 K C 2.068 178.669 176.600 0.002 0.000 1.046 156 K CA 1.135 57.422 56.287 0.001 0.000 0.938 156 K CB -0.169 32.331 32.500 -0.000 0.000 0.737 156 K HN 0.306 nan 8.250 nan 0.000 0.458 157 A N 1.130 123.952 122.820 0.002 0.000 1.968 157 A HA 0.024 4.344 4.320 0.000 0.000 0.217 157 A C 1.231 178.817 177.584 0.004 0.000 1.169 157 A CA 0.645 52.684 52.037 0.003 0.000 0.638 157 A CB -0.117 18.886 19.000 0.005 0.000 0.812 157 A HN 0.074 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