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 2wmy_1_C DATA FIRST_RESID 4 DATA SEQUENCE LMFDSILVIC TGNICRSPIG ERLLRRLLPS KKINSAGVGA LVDHTADESA DATA SEQUENCE IRVAEKNGLC LKGHRGTKFT SALARQYDLL LVMEYSHLEQ ISRIAPEARG DATA SEQUENCE KTMLFGHWLD SKEIPDPYRM SDEAFDSVYQ LLEQASKRWA EKLG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.823 176.870 -0.078 0.000 1.165 4 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 4 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 5 M N 1.037 120.550 119.600 -0.145 0.000 2.191 5 M HA 0.398 4.893 4.480 0.025 0.000 0.262 5 M C 0.094 176.113 176.300 -0.468 0.000 1.083 5 M CA 1.865 56.921 55.300 -0.407 0.000 1.154 5 M CB 0.069 32.245 32.600 -0.707 0.000 1.344 5 M HN 0.338 nan 8.290 nan 0.000 0.431 6 F N 0.478 120.444 119.950 0.026 0.000 2.309 6 F HA 0.222 4.761 4.527 0.019 0.000 0.366 6 F C 0.946 176.755 175.800 0.016 0.000 1.104 6 F CA -0.635 57.376 58.000 0.019 0.000 1.179 6 F CB 0.040 39.049 39.000 0.015 0.000 1.437 6 F HN 0.096 nan 8.300 nan 0.000 0.528 7 D N 0.442 120.913 120.400 0.119 0.000 2.338 7 D HA 0.054 4.709 4.640 0.025 0.000 0.208 7 D C 0.167 176.520 176.300 0.088 0.000 0.997 7 D CA 0.765 54.811 54.000 0.076 0.000 0.880 7 D CB 0.649 41.461 40.800 0.021 0.000 0.980 7 D HN 0.279 nan 8.370 nan 0.000 0.509 8 S N -0.056 115.712 115.700 0.114 0.000 2.472 8 S HA 0.609 5.094 4.470 0.025 0.000 0.303 8 S C -0.032 174.739 174.600 0.286 0.000 1.099 8 S CA -0.645 57.660 58.200 0.176 0.000 1.077 8 S CB 2.089 65.306 63.200 0.027 0.000 1.031 8 S HN 0.051 nan 8.310 nan 0.000 0.487 9 I N 2.832 123.585 120.570 0.306 0.000 2.499 9 I HA 0.340 4.525 4.170 0.025 0.000 0.288 9 I C -1.393 174.677 176.117 -0.078 0.000 1.048 9 I CA -0.794 60.567 61.300 0.102 0.000 1.062 9 I CB 1.838 39.819 38.000 -0.033 0.000 1.238 9 I HN 0.365 nan 8.210 nan 0.000 0.426 10 L N 8.375 129.437 121.223 -0.268 0.000 2.276 10 L HA 0.505 4.860 4.340 0.025 0.000 0.286 10 L C -0.587 176.132 176.870 -0.252 0.000 1.024 10 L CA -0.359 54.176 54.840 -0.508 0.000 0.826 10 L CB 1.405 43.052 42.059 -0.686 0.000 1.211 10 L HN 0.295 nan 8.230 nan 0.000 0.422 11 V N 6.908 126.710 119.914 -0.186 0.000 2.498 11 V HA 0.416 4.551 4.120 0.025 0.000 0.279 11 V C 0.235 176.222 176.094 -0.178 0.000 1.048 11 V CA -0.172 62.058 62.300 -0.117 0.000 0.967 11 V CB 1.219 33.006 31.823 -0.060 0.000 0.988 11 V HN 0.600 nan 8.190 nan 0.000 0.473 12 I N 5.246 125.681 120.570 -0.225 0.000 2.499 12 I HA 0.539 4.725 4.170 0.025 0.000 0.288 12 I C 0.240 176.100 176.117 -0.428 0.000 1.048 12 I CA -0.288 60.818 61.300 -0.324 0.000 1.062 12 I CB 1.714 39.448 38.000 -0.443 0.000 1.238 12 I HN 0.904 nan 8.210 nan 0.000 0.426 13 C N 1.967 121.018 119.300 -0.414 0.000 3.959 13 C HA 0.619 5.095 4.460 0.025 0.000 0.311 13 C C 1.390 176.108 174.990 -0.453 0.000 3.901 13 C CA 0.072 58.813 59.018 -0.461 0.000 1.701 13 C CB 1.305 28.912 27.740 -0.222 0.000 4.451 13 C HN 0.736 nan 8.230 nan 0.000 0.532 14 T N 0.498 114.958 114.554 -0.156 0.000 3.146 14 T HA 0.241 4.606 4.350 0.025 0.000 0.235 14 T C 1.824 176.469 174.700 -0.092 0.000 0.985 14 T CA 1.175 63.253 62.100 -0.036 0.000 1.265 14 T CB -1.048 67.876 68.868 0.093 0.000 0.946 14 T HN 0.969 nan 8.240 nan 0.000 0.418 15 G N 0.949 109.667 108.800 -0.136 0.000 2.572 15 G HA2 -0.098 3.878 3.960 0.025 0.000 0.216 15 G HA3 -0.098 3.878 3.960 0.025 0.000 0.216 15 G C 0.623 175.459 174.900 -0.107 0.000 1.133 15 G CA 0.511 45.504 45.100 -0.179 0.000 0.791 15 G HN 0.705 nan 8.290 nan 0.000 0.538 16 N N -0.452 118.199 118.700 -0.083 0.000 2.725 16 N HA -0.212 4.543 4.740 0.025 0.000 0.249 16 N C 1.106 176.655 175.510 0.065 0.000 1.103 16 N CA 0.860 53.909 53.050 -0.001 0.000 0.707 16 N CB -0.736 37.785 38.487 0.056 0.000 1.043 16 N HN 0.633 nan 8.380 nan 0.000 0.553 17 I N -5.635 114.909 120.570 -0.044 0.000 4.592 17 I HA 0.255 4.440 4.170 0.025 0.000 0.329 17 I C 1.403 177.497 176.117 -0.038 0.000 1.309 17 I CA -0.438 60.844 61.300 -0.030 0.000 1.243 17 I CB 0.246 38.247 38.000 0.002 0.000 1.241 17 I HN 0.076 nan 8.210 nan 0.000 0.434 18 C N 1.006 120.288 119.300 -0.031 0.000 3.043 18 C HA 0.313 4.788 4.460 0.025 0.000 0.242 18 C C 2.698 177.673 174.990 -0.025 0.000 2.098 18 C CA 0.198 59.256 59.018 0.068 0.000 1.560 18 C CB -0.327 27.504 27.740 0.152 0.000 1.342 18 C HN 0.326 nan 8.230 nan 0.000 0.781 19 R N 2.273 122.719 120.500 -0.090 0.000 2.062 19 R HA -0.100 4.255 4.340 0.025 0.000 0.231 19 R C 2.359 178.510 176.300 -0.248 0.000 1.136 19 R CA 2.012 58.012 56.100 -0.168 0.000 0.948 19 R CB -0.527 29.658 30.300 -0.192 0.000 0.845 19 R HN 0.690 nan 8.270 nan 0.000 0.430 20 S N 0.486 116.044 115.700 -0.238 0.000 2.402 20 S HA 0.011 4.496 4.470 0.025 0.000 0.229 20 S C -1.097 173.391 174.600 -0.187 0.000 1.021 20 S CA 0.534 58.587 58.200 -0.245 0.000 0.974 20 S CB -0.955 62.126 63.200 -0.198 0.000 0.800 20 S HN 0.102 nan 8.310 nan 0.000 0.484 21 P HA 0.027 nan 4.420 nan 0.000 0.216 21 P C 1.476 178.691 177.300 -0.142 0.000 1.153 21 P CA 0.892 63.823 63.100 -0.282 0.000 0.848 21 P CB -0.149 31.182 31.700 -0.616 0.000 0.787 22 I N -0.590 119.907 120.570 -0.122 0.000 2.142 22 I HA -0.173 4.012 4.170 0.025 0.000 0.240 22 I C 2.593 178.653 176.117 -0.095 0.000 1.078 22 I CA 1.857 63.121 61.300 -0.060 0.000 1.343 22 I CB -1.428 36.561 38.000 -0.019 0.000 1.046 22 I HN 0.002 nan 8.210 nan 0.000 0.405 23 G N 0.467 109.143 108.800 -0.206 0.000 2.491 23 G HA2 -0.345 3.631 3.960 0.025 0.000 0.218 23 G HA3 -0.345 3.631 3.960 0.025 0.000 0.218 23 G C 1.508 176.430 174.900 0.037 0.000 1.180 23 G CA 1.153 46.130 45.100 -0.205 0.000 0.774 23 G HN 0.506 nan 8.290 nan 0.000 0.562 24 E N 0.019 120.209 120.200 -0.016 0.000 2.065 24 E HA -0.247 4.119 4.350 0.025 0.000 0.201 24 E C 2.671 179.303 176.600 0.054 0.000 1.016 24 E CA 1.151 57.572 56.400 0.034 0.000 0.818 24 E CB -0.056 29.656 29.700 0.020 0.000 0.749 24 E HN 0.190 nan 8.360 nan 0.000 0.453 25 R N 0.251 120.775 120.500 0.039 0.000 2.090 25 R HA -0.038 4.317 4.340 0.025 0.000 0.228 25 R C 2.608 178.945 176.300 0.063 0.000 1.110 25 R CA 0.693 56.826 56.100 0.054 0.000 0.973 25 R CB -0.945 29.387 30.300 0.054 0.000 0.869 25 R HN 0.348 nan 8.270 nan 0.000 0.440 26 L N 0.515 121.773 121.223 0.057 0.000 2.012 26 L HA -0.186 4.169 4.340 0.025 0.000 0.210 26 L C 2.475 179.395 176.870 0.083 0.000 1.073 26 L CA 1.294 56.171 54.840 0.061 0.000 0.748 26 L CB -0.478 41.601 42.059 0.033 0.000 0.891 26 L HN 0.113 nan 8.230 nan 0.000 0.431 27 L N -1.011 120.277 121.223 0.108 0.000 2.056 27 L HA -0.195 4.160 4.340 0.025 0.000 0.207 27 L C 2.827 179.738 176.870 0.069 0.000 1.078 27 L CA 1.101 55.995 54.840 0.091 0.000 0.749 27 L CB -0.441 41.671 42.059 0.090 0.000 0.901 27 L HN 0.191 nan 8.230 nan 0.000 0.433 28 R N 0.274 120.814 120.500 0.067 0.000 2.103 28 R HA -0.225 4.130 4.340 0.025 0.000 0.242 28 R C 2.336 178.668 176.300 0.054 0.000 1.142 28 R CA 2.076 58.211 56.100 0.059 0.000 0.960 28 R CB -0.350 29.986 30.300 0.059 0.000 0.858 28 R HN 0.484 nan 8.270 nan 0.000 0.439 29 R N 0.292 120.826 120.500 0.056 0.000 2.240 29 R HA 0.008 4.363 4.340 0.025 0.000 0.203 29 R C 1.779 178.107 176.300 0.048 0.000 1.011 29 R CA 0.823 56.954 56.100 0.051 0.000 1.007 29 R CB -0.148 30.185 30.300 0.054 0.000 0.911 29 R HN 0.215 nan 8.270 nan 0.000 0.468 30 L N 0.427 121.681 121.223 0.051 0.000 2.202 30 L HA 0.171 4.526 4.340 0.025 0.000 0.205 30 L C 0.850 177.747 176.870 0.044 0.000 1.083 30 L CA 0.548 55.416 54.840 0.047 0.000 0.790 30 L CB 0.191 42.281 42.059 0.053 0.000 0.942 30 L HN 0.127 nan 8.230 nan 0.000 0.452 31 L N 0.932 122.184 121.223 0.048 0.000 2.637 31 L HA 0.237 4.592 4.340 0.025 0.000 0.241 31 L C -1.522 175.375 176.870 0.045 0.000 1.398 31 L CA -0.991 53.877 54.840 0.047 0.000 0.895 31 L CB 0.917 43.008 42.059 0.052 0.000 1.183 31 L HN -0.151 nan 8.230 nan 0.000 0.497 32 P HA -0.186 nan 4.420 nan 0.000 0.219 32 P C 1.274 178.596 177.300 0.037 0.000 1.146 32 P CA 1.271 64.394 63.100 0.038 0.000 0.808 32 P CB 0.302 32.022 31.700 0.033 0.000 0.779 33 S N -2.274 113.447 115.700 0.036 0.000 2.558 33 S HA 0.092 4.578 4.470 0.025 0.000 0.217 33 S C 0.901 175.523 174.600 0.037 0.000 0.975 33 S CA -0.221 57.998 58.200 0.032 0.000 0.912 33 S CB -0.423 62.793 63.200 0.027 0.000 0.776 33 S HN 0.093 nan 8.310 nan 0.000 0.526 34 K N 1.500 121.927 120.400 0.046 0.000 2.098 34 K HA 0.301 4.636 4.320 0.025 0.000 0.257 34 K C -0.320 176.318 176.600 0.065 0.000 0.999 34 K CA -0.605 55.716 56.287 0.056 0.000 0.924 34 K CB 0.742 33.281 32.500 0.065 0.000 1.028 34 K HN 0.025 nan 8.250 nan 0.000 0.466 35 K N 3.574 124.020 120.400 0.076 0.000 2.273 35 K HA 0.220 4.556 4.320 0.025 0.000 0.287 35 K C -0.868 175.840 176.600 0.181 0.000 1.089 35 K CA -0.086 56.264 56.287 0.105 0.000 0.909 35 K CB 0.076 32.617 32.500 0.068 0.000 1.123 35 K HN 0.498 nan 8.250 nan 0.000 0.473 36 I N 4.213 124.872 120.570 0.147 0.000 2.418 36 I HA 0.294 4.479 4.170 0.025 0.000 0.287 36 I C -0.251 175.924 176.117 0.097 0.000 1.008 36 I CA -0.833 60.539 61.300 0.119 0.000 1.104 36 I CB 1.665 39.707 38.000 0.071 0.000 1.264 36 I HN 0.542 nan 8.210 nan 0.000 0.438 37 N N 3.163 121.883 118.700 0.033 0.000 3.102 37 N HA 0.628 5.383 4.740 0.025 0.000 0.299 37 N C -1.073 174.374 175.510 -0.106 0.000 1.482 37 N CA -0.503 52.543 53.050 -0.007 0.000 0.785 37 N CB 2.344 40.863 38.487 0.052 0.000 1.680 37 N HN 0.676 nan 8.380 nan 0.000 0.594 38 S N -1.245 114.416 115.700 -0.064 0.000 2.638 38 S HA 0.947 5.432 4.470 0.025 0.000 0.274 38 S C -1.338 173.244 174.600 -0.030 0.000 1.157 38 S CA -0.640 57.523 58.200 -0.062 0.000 0.826 38 S CB 2.194 65.395 63.200 0.001 0.000 1.139 38 S HN 0.875 nan 8.310 nan 0.000 0.474 39 A N -0.231 122.568 122.820 -0.035 0.000 2.566 39 A HA 0.920 5.255 4.320 0.025 0.000 0.290 39 A C -0.369 177.193 177.584 -0.036 0.000 1.071 39 A CA -0.422 51.619 52.037 0.007 0.000 0.658 39 A CB 0.673 19.722 19.000 0.081 0.000 1.285 39 A HN 1.984 nan 8.150 nan 0.000 0.427 40 G N -1.086 107.709 108.800 -0.008 0.000 2.571 40 G HA2 0.641 4.617 3.960 0.025 0.000 0.304 40 G HA3 0.641 4.617 3.960 0.025 0.000 0.304 40 G C 0.545 175.438 174.900 -0.011 0.000 1.314 40 G CA 0.167 45.224 45.100 -0.071 0.000 0.975 40 G HN 1.870 nan 8.290 nan 0.000 0.485 41 V N -0.583 119.290 119.914 -0.068 0.000 2.951 41 V HA 0.351 4.487 4.120 0.025 0.000 0.255 41 V C 1.284 177.398 176.094 0.033 0.000 1.088 41 V CA 1.348 63.660 62.300 0.020 0.000 1.109 41 V CB 0.051 31.868 31.823 -0.010 0.000 0.724 41 V HN 0.911 nan 8.190 nan 0.000 0.471 42 G N 0.284 109.083 108.800 -0.001 0.000 4.959 42 G HA2 0.645 4.620 3.960 0.025 0.000 0.297 42 G HA3 0.645 4.620 3.960 0.025 0.000 0.297 42 G C 0.206 175.075 174.900 -0.053 0.000 1.351 42 G CA 0.272 45.364 45.100 -0.013 0.000 1.016 42 G HN 0.758 nan 8.290 nan 0.000 0.592 43 A N 0.518 123.310 122.820 -0.046 0.000 2.462 43 A HA 0.556 4.891 4.320 0.025 0.000 0.243 43 A C 0.430 177.943 177.584 -0.120 0.000 1.076 43 A CA -0.131 51.864 52.037 -0.070 0.000 0.773 43 A CB 0.335 19.314 19.000 -0.035 0.000 1.010 43 A HN 0.503 nan 8.150 nan 0.000 0.493 44 L N 3.590 124.708 121.223 -0.176 0.000 2.356 44 L HA 0.165 4.520 4.340 0.025 0.000 0.282 44 L C -0.347 176.379 176.870 -0.240 0.000 1.132 44 L CA -0.529 54.101 54.840 -0.350 0.000 0.923 44 L CB 0.114 41.863 42.059 -0.517 0.000 1.278 44 L HN 0.431 nan 8.230 nan 0.000 0.436 45 V N 3.658 123.481 119.914 -0.151 0.000 2.529 45 V HA -0.002 4.133 4.120 0.025 0.000 0.292 45 V C 0.684 176.824 176.094 0.077 0.000 1.028 45 V CA 0.387 62.668 62.300 -0.031 0.000 1.074 45 V CB 0.765 32.575 31.823 -0.022 0.000 0.958 45 V HN 0.859 nan 8.190 nan 0.000 0.481 46 D N 0.592 121.038 120.400 0.075 0.000 2.911 46 D HA -0.171 4.484 4.640 0.025 0.000 0.199 46 D C 0.507 176.908 176.300 0.168 0.000 1.041 46 D CA 1.153 55.211 54.000 0.097 0.000 1.013 46 D CB -1.087 39.765 40.800 0.086 0.000 1.093 46 D HN 0.841 nan 8.370 nan 0.000 0.431 47 H N 0.461 119.535 119.070 0.006 0.000 2.629 47 H HA 0.265 4.836 4.556 0.025 0.000 0.357 47 H C 0.972 176.337 175.328 0.061 0.000 1.121 47 H CA 0.494 56.561 56.048 0.032 0.000 1.406 47 H CB 1.160 30.945 29.762 0.038 0.000 1.456 47 H HN -0.063 nan 8.280 nan 0.000 0.579 48 T N 0.925 115.562 114.554 0.138 0.000 2.726 48 T HA 0.315 4.680 4.350 0.025 0.000 0.294 48 T C 0.314 175.136 174.700 0.204 0.000 1.013 48 T CA -0.442 61.748 62.100 0.151 0.000 0.996 48 T CB 0.298 69.210 68.868 0.074 0.000 1.016 48 T HN 0.702 nan 8.240 nan 0.000 0.529 49 A N 2.049 124.983 122.820 0.190 0.000 2.466 49 A HA 0.258 4.593 4.320 0.025 0.000 0.238 49 A C 0.276 177.907 177.584 0.078 0.000 1.074 49 A CA -0.275 51.812 52.037 0.083 0.000 0.774 49 A CB -0.280 18.702 19.000 -0.029 0.000 1.015 49 A HN 0.979 nan 8.150 nan 0.000 0.498 50 D N -0.002 120.450 120.400 0.087 0.000 2.423 50 D HA 0.056 4.712 4.640 0.025 0.000 0.238 50 D C 1.142 177.455 176.300 0.020 0.000 1.142 50 D CA 0.454 54.524 54.000 0.117 0.000 0.884 50 D CB 0.537 41.478 40.800 0.235 0.000 1.199 50 D HN 0.645 nan 8.370 nan 0.000 0.438 51 E N 0.824 121.021 120.200 -0.006 0.000 2.077 51 E HA -0.181 4.184 4.350 0.025 0.000 0.193 51 E C 1.599 178.089 176.600 -0.182 0.000 0.989 51 E CA 1.036 57.394 56.400 -0.069 0.000 0.800 51 E CB 0.142 29.809 29.700 -0.054 0.000 0.746 51 E HN 0.457 nan 8.360 nan 0.000 0.452 52 S N 0.125 115.625 115.700 -0.335 0.000 2.402 52 S HA -0.093 4.392 4.470 0.025 0.000 0.229 52 S C 1.905 176.013 174.600 -0.821 0.000 1.021 52 S CA 0.726 58.482 58.200 -0.740 0.000 0.974 52 S CB -0.020 62.401 63.200 -1.297 0.000 0.800 52 S HN 0.412 nan 8.310 nan 0.000 0.484 53 A N 1.709 124.272 122.820 -0.428 0.000 1.873 53 A HA -0.012 4.323 4.320 0.025 0.000 0.215 53 A C 2.029 179.593 177.584 -0.034 0.000 1.186 53 A CA 1.118 53.141 52.037 -0.024 0.000 0.616 53 A CB -0.695 18.392 19.000 0.146 0.000 0.823 53 A HN 0.469 nan 8.150 nan 0.000 0.442 54 I N -0.854 119.678 120.570 -0.063 0.000 2.286 54 I HA -0.263 3.922 4.170 0.025 0.000 0.248 54 I C 2.674 178.749 176.117 -0.071 0.000 1.115 54 I CA 1.659 62.933 61.300 -0.044 0.000 1.392 54 I CB -0.280 37.699 38.000 -0.034 0.000 1.065 54 I HN 0.390 nan 8.210 nan 0.000 0.418 55 R N 0.629 121.052 120.500 -0.128 0.000 2.070 55 R HA -0.167 4.188 4.340 0.025 0.000 0.233 55 R C 2.388 178.612 176.300 -0.126 0.000 1.137 55 R CA 1.774 57.795 56.100 -0.131 0.000 0.945 55 R CB -0.419 29.777 30.300 -0.174 0.000 0.845 55 R HN 0.230 nan 8.270 nan 0.000 0.430 56 V N 0.831 120.666 119.914 -0.131 0.000 2.626 56 V HA -0.099 4.036 4.120 0.025 0.000 0.252 56 V C 2.113 178.053 176.094 -0.258 0.000 1.067 56 V CA 1.775 63.989 62.300 -0.143 0.000 1.081 56 V CB -0.155 31.671 31.823 0.005 0.000 0.686 56 V HN 0.551 nan 8.190 nan 0.000 0.468 57 A N -0.336 122.426 122.820 -0.095 0.000 1.832 57 A HA -0.228 4.107 4.320 0.025 0.000 0.214 57 A C 2.067 179.604 177.584 -0.077 0.000 1.200 57 A CA 1.898 53.921 52.037 -0.024 0.000 0.610 57 A CB -0.730 18.320 19.000 0.084 0.000 0.842 57 A HN 0.610 nan 8.150 nan 0.000 0.444 58 E N -0.556 119.612 120.200 -0.053 0.000 2.153 58 E HA -0.211 4.155 4.350 0.025 0.000 0.194 58 E C 2.028 178.585 176.600 -0.071 0.000 0.988 58 E CA 1.275 57.649 56.400 -0.043 0.000 0.811 58 E CB -0.123 29.558 29.700 -0.032 0.000 0.746 58 E HN 0.596 nan 8.360 nan 0.000 0.466 59 K N 0.663 120.997 120.400 -0.109 0.000 2.173 59 K HA -0.160 4.176 4.320 0.025 0.000 0.207 59 K C 1.069 177.585 176.600 -0.140 0.000 1.046 59 K CA 1.255 57.468 56.287 -0.123 0.000 0.929 59 K CB 0.101 32.510 32.500 -0.152 0.000 0.720 59 K HN 0.044 nan 8.250 nan 0.000 0.453 60 N N -0.845 117.734 118.700 -0.202 0.000 2.238 60 N HA 0.064 4.819 4.740 0.025 0.000 0.222 60 N C 0.131 175.630 175.510 -0.019 0.000 1.133 60 N CA 0.745 53.696 53.050 -0.166 0.000 0.854 60 N CB 1.430 39.651 38.487 -0.442 0.000 1.041 60 N HN 0.397 nan 8.380 nan 0.000 0.510 61 G N 1.266 110.059 108.800 -0.012 0.000 2.155 61 G HA2 -0.273 3.702 3.960 0.025 0.000 0.257 61 G HA3 -0.273 3.702 3.960 0.025 0.000 0.257 61 G C -0.144 174.791 174.900 0.058 0.000 0.983 61 G CA 0.134 45.248 45.100 0.025 0.000 0.676 61 G HN 0.310 nan 8.290 nan 0.000 0.528 62 L N 0.591 121.862 121.223 0.080 0.000 2.307 62 L HA 0.760 5.116 4.340 0.025 0.000 0.282 62 L C 0.473 177.389 176.870 0.077 0.000 1.051 62 L CA -1.007 53.903 54.840 0.117 0.000 0.804 62 L CB 1.440 43.638 42.059 0.232 0.000 1.197 62 L HN 0.366 nan 8.230 nan 0.000 0.431 63 C N 5.867 125.207 119.300 0.067 0.000 2.329 63 C HA 0.446 4.921 4.460 0.025 0.000 0.329 63 C C 1.086 176.108 174.990 0.053 0.000 1.275 63 C CA -0.705 58.343 59.018 0.050 0.000 1.726 63 C CB -0.136 27.630 27.740 0.042 0.000 2.291 63 C HN 0.903 nan 8.230 nan 0.000 0.514 64 L N 4.092 125.342 121.223 0.045 0.000 2.693 64 L HA 0.197 4.552 4.340 0.025 0.000 0.235 64 L C 1.153 178.064 176.870 0.068 0.000 1.127 64 L CA -0.001 54.865 54.840 0.043 0.000 0.914 64 L CB -0.537 41.530 42.059 0.012 0.000 1.193 64 L HN 0.705 nan 8.230 nan 0.000 0.502 65 K N 0.751 121.185 120.400 0.058 0.000 2.518 65 K HA 0.121 4.456 4.320 0.025 0.000 0.276 65 K C 1.212 177.858 176.600 0.075 0.000 0.974 65 K CA 1.010 57.333 56.287 0.059 0.000 0.986 65 K CB 0.267 32.792 32.500 0.041 0.000 0.901 65 K HN 0.257 nan 8.250 nan 0.000 0.497 66 G N 1.144 109.988 108.800 0.073 0.000 2.195 66 G HA2 -0.283 3.692 3.960 0.025 0.000 0.246 66 G HA3 -0.283 3.692 3.960 0.025 0.000 0.246 66 G C -0.110 174.837 174.900 0.078 0.000 0.984 66 G CA 0.365 45.503 45.100 0.063 0.000 0.633 66 G HN 0.805 nan 8.290 nan 0.000 0.525 67 H N 0.836 119.919 119.070 0.022 0.000 2.732 67 H HA 0.664 5.235 4.556 0.025 0.000 0.351 67 H C 0.495 175.838 175.328 0.025 0.000 1.090 67 H CA 0.411 56.472 56.048 0.022 0.000 1.431 67 H CB 0.507 30.283 29.762 0.023 0.000 1.447 67 H HN 0.427 nan 8.280 nan 0.000 0.582 68 R N 3.499 123.601 120.500 -0.663 0.000 2.514 68 R HA 0.356 4.711 4.340 0.025 0.000 0.296 68 R C -0.663 175.326 176.300 -0.517 0.000 1.012 68 R CA -0.749 55.123 56.100 -0.381 0.000 0.897 68 R CB 1.004 31.190 30.300 -0.190 0.000 1.184 68 R HN 0.918 nan 8.270 nan 0.000 0.440 69 G N 2.375 111.072 108.800 -0.172 0.000 2.265 69 G HA2 0.117 4.092 3.960 0.025 0.000 0.240 69 G HA3 0.117 4.092 3.960 0.025 0.000 0.240 69 G C -0.655 174.204 174.900 -0.069 0.000 1.270 69 G CA 0.394 45.473 45.100 -0.035 0.000 0.901 69 G HN 0.512 nan 8.290 nan 0.000 0.507 70 T N 2.112 116.637 114.554 -0.047 0.000 2.928 70 T HA 0.348 4.713 4.350 0.025 0.000 0.296 70 T C -0.072 174.625 174.700 -0.005 0.000 1.000 70 T CA -0.745 61.333 62.100 -0.037 0.000 0.989 70 T CB 1.813 70.651 68.868 -0.050 0.000 1.005 70 T HN 0.579 nan 8.240 nan 0.000 0.442 71 K N 2.820 123.217 120.400 -0.005 0.000 2.339 71 K HA 0.363 4.698 4.320 0.025 0.000 0.286 71 K C -0.629 175.998 176.600 0.044 0.000 1.050 71 K CA -0.802 55.495 56.287 0.016 0.000 0.956 71 K CB 0.005 32.502 32.500 -0.005 0.000 0.990 71 K HN 0.461 nan 8.250 nan 0.000 0.475 72 F N 4.359 124.275 119.950 -0.057 0.000 2.538 72 F HA 0.235 4.777 4.527 0.026 0.000 0.371 72 F C 0.128 175.910 175.800 -0.030 0.000 1.087 72 F CA 0.666 58.633 58.000 -0.054 0.000 1.250 72 F CB 0.353 39.309 39.000 -0.074 0.000 1.110 72 F HN 0.668 nan 8.300 nan 0.000 0.570 73 T N 0.901 114.933 114.554 -0.871 0.000 2.896 73 T HA 0.326 4.691 4.350 0.025 0.000 0.297 73 T C 0.695 174.839 174.700 -0.927 0.000 1.108 73 T CA -0.177 61.511 62.100 -0.686 0.000 1.004 73 T CB 1.204 69.889 68.868 -0.305 0.000 1.159 73 T HN 0.636 nan 8.240 nan 0.000 0.499 74 S N 1.120 116.519 115.700 -0.502 0.000 2.382 74 S HA -0.061 4.424 4.470 0.025 0.000 0.228 74 S C 2.393 176.869 174.600 -0.205 0.000 1.027 74 S CA 0.942 58.963 58.200 -0.299 0.000 0.991 74 S CB -1.155 61.978 63.200 -0.111 0.000 0.823 74 S HN 1.161 nan 8.310 nan 0.000 0.469 75 A N 1.761 124.474 122.820 -0.179 0.000 1.933 75 A HA 0.059 4.394 4.320 0.025 0.000 0.218 75 A C 2.247 179.778 177.584 -0.089 0.000 1.175 75 A CA 1.640 53.613 52.037 -0.106 0.000 0.628 75 A CB -0.849 18.098 19.000 -0.088 0.000 0.814 75 A HN 0.580 nan 8.150 nan 0.000 0.444 76 L N -0.416 120.723 121.223 -0.141 0.000 2.109 76 L HA 0.082 4.437 4.340 0.025 0.000 0.207 76 L C 2.591 179.510 176.870 0.082 0.000 1.086 76 L CA 2.003 56.822 54.840 -0.036 0.000 0.760 76 L CB -0.830 41.174 42.059 -0.092 0.000 0.910 76 L HN 0.312 nan 8.230 nan 0.000 0.437 77 A N -0.261 122.527 122.820 -0.052 0.000 1.986 77 A HA -0.241 4.094 4.320 0.025 0.000 0.220 77 A C 2.389 180.073 177.584 0.167 0.000 1.171 77 A CA 1.777 53.900 52.037 0.144 0.000 0.640 77 A CB -0.638 18.441 19.000 0.131 0.000 0.811 77 A HN 0.525 nan 8.150 nan 0.000 0.451 78 R N -0.603 119.937 120.500 0.067 0.000 2.237 78 R HA -0.083 4.272 4.340 0.025 0.000 0.219 78 R C 1.489 177.795 176.300 0.010 0.000 1.080 78 R CA 1.183 57.306 56.100 0.038 0.000 0.995 78 R CB -0.148 30.152 30.300 -0.000 0.000 0.875 78 R HN 0.697 nan 8.270 nan 0.000 0.462 79 Q N -0.845 118.955 119.800 0.000 0.000 2.360 79 Q HA 0.053 4.409 4.340 0.025 0.000 0.202 79 Q C -0.720 174.968 176.000 -0.520 0.000 0.915 79 Q CA 0.379 56.039 55.803 -0.238 0.000 0.943 79 Q CB 0.528 29.073 28.738 -0.321 0.000 1.064 79 Q HN 0.242 nan 8.270 nan 0.000 0.511 80 Y N -0.897 119.422 120.300 0.031 0.000 2.477 80 Y HA 0.178 4.742 4.550 0.024 0.000 0.347 80 Y C 0.499 176.436 175.900 0.062 0.000 0.981 80 Y CA -1.068 57.059 58.100 0.044 0.000 1.033 80 Y CB 1.610 40.098 38.460 0.047 0.000 1.245 80 Y HN -0.097 nan 8.280 nan 0.000 0.455 81 D N 1.382 121.911 120.400 0.215 0.000 2.305 81 D HA 0.048 4.703 4.640 0.025 0.000 0.206 81 D C -0.417 176.072 176.300 0.315 0.000 0.974 81 D CA 0.999 55.131 54.000 0.220 0.000 0.871 81 D CB 0.750 41.662 40.800 0.188 0.000 0.947 81 D HN 0.232 nan 8.370 nan 0.000 0.516 82 L N 0.696 122.050 121.223 0.218 0.000 2.464 82 L HA 0.362 4.717 4.340 0.025 0.000 0.266 82 L C -1.972 174.865 176.870 -0.055 0.000 0.965 82 L CA -0.722 54.130 54.840 0.021 0.000 0.833 82 L CB 1.993 43.939 42.059 -0.189 0.000 1.296 82 L HN -0.333 nan 8.230 nan 0.000 0.405 83 L N 5.677 126.841 121.223 -0.099 0.000 2.313 83 L HA 0.596 4.951 4.340 0.025 0.000 0.283 83 L C -0.854 175.895 176.870 -0.202 0.000 1.013 83 L CA -0.116 54.648 54.840 -0.128 0.000 0.816 83 L CB 1.676 43.692 42.059 -0.072 0.000 1.236 83 L HN 0.504 nan 8.230 nan 0.000 0.419 84 L N 4.731 125.832 121.223 -0.202 0.000 2.319 84 L HA 0.694 5.049 4.340 0.025 0.000 0.281 84 L C -0.236 176.599 176.870 -0.058 0.000 1.005 84 L CA -0.948 53.804 54.840 -0.146 0.000 0.828 84 L CB 1.745 43.693 42.059 -0.184 0.000 1.227 84 L HN 0.415 nan 8.230 nan 0.000 0.415 85 V N 1.196 121.075 119.914 -0.059 0.000 2.732 85 V HA 0.435 4.570 4.120 0.025 0.000 0.310 85 V C 0.928 177.036 176.094 0.024 0.000 1.053 85 V CA -0.826 61.419 62.300 -0.091 0.000 0.957 85 V CB 2.150 33.900 31.823 -0.122 0.000 1.018 85 V HN 0.725 nan 8.190 nan 0.000 0.452 86 M N 1.168 120.788 119.600 0.033 0.000 2.156 86 M HA 0.248 4.743 4.480 0.025 0.000 0.264 86 M C 0.801 177.156 176.300 0.091 0.000 1.067 86 M CA 1.350 56.694 55.300 0.074 0.000 1.131 86 M CB -0.942 31.679 32.600 0.034 0.000 1.368 86 M HN 0.863 nan 8.290 nan 0.000 0.416 87 E N -1.492 118.828 120.200 0.200 0.000 2.244 87 E HA 0.203 4.568 4.350 0.025 0.000 0.266 87 E C 0.099 176.641 176.600 -0.097 0.000 0.914 87 E CA -0.531 55.826 56.400 -0.071 0.000 0.794 87 E CB 1.528 31.046 29.700 -0.303 0.000 1.210 87 E HN 0.036 nan 8.360 nan 0.000 0.414 88 Y N 1.054 121.321 120.300 -0.055 0.000 2.102 88 Y HA -0.308 4.256 4.550 0.023 0.000 0.280 88 Y C 2.705 178.565 175.900 -0.068 0.000 1.178 88 Y CA 2.118 60.192 58.100 -0.044 0.000 1.146 88 Y CB -0.322 38.111 38.460 -0.045 0.000 0.968 88 Y HN 0.543 nan 8.280 nan 0.000 0.504 89 S N -1.331 114.381 115.700 0.021 0.000 2.447 89 S HA -0.219 4.266 4.470 0.025 0.000 0.233 89 S C 1.479 176.037 174.600 -0.071 0.000 1.006 89 S CA 1.444 59.611 58.200 -0.056 0.000 0.957 89 S CB -0.902 62.224 63.200 -0.123 0.000 0.773 89 S HN 0.634 nan 8.310 nan 0.000 0.507 90 H N 1.173 120.224 119.070 -0.030 0.000 2.457 90 H HA 0.156 4.726 4.556 0.024 0.000 0.294 90 H C 1.941 177.214 175.328 -0.091 0.000 1.064 90 H CA 1.281 57.278 56.048 -0.085 0.000 1.330 90 H CB -0.224 29.461 29.762 -0.128 0.000 1.395 90 H HN 0.299 nan 8.280 nan 0.000 0.541 91 L N 0.536 121.791 121.223 0.053 0.000 1.989 91 L HA -0.203 4.152 4.340 0.025 0.000 0.211 91 L C 2.375 179.257 176.870 0.021 0.000 1.071 91 L CA 1.112 55.964 54.840 0.019 0.000 0.749 91 L CB -0.243 41.837 42.059 0.036 0.000 0.890 91 L HN 0.337 nan 8.230 nan 0.000 0.431 92 E N 0.089 120.308 120.200 0.031 0.000 2.077 92 E HA -0.238 4.127 4.350 0.025 0.000 0.193 92 E C 2.176 178.795 176.600 0.031 0.000 0.989 92 E CA 1.189 57.607 56.400 0.029 0.000 0.800 92 E CB -0.308 29.407 29.700 0.025 0.000 0.746 92 E HN 0.582 nan 8.360 nan 0.000 0.452 93 Q N 0.184 120.004 119.800 0.033 0.000 2.124 93 Q HA -0.044 4.311 4.340 0.025 0.000 0.202 93 Q C 2.341 178.369 176.000 0.046 0.000 0.977 93 Q CA 0.926 56.755 55.803 0.043 0.000 0.850 93 Q CB -0.094 28.679 28.738 0.058 0.000 0.901 93 Q HN 0.288 nan 8.270 nan 0.000 0.429 94 I N 0.044 120.612 120.570 -0.004 0.000 2.493 94 I HA -0.220 3.965 4.170 0.025 0.000 0.254 94 I C 2.118 178.281 176.117 0.076 0.000 1.160 94 I CA 0.472 61.777 61.300 0.009 0.000 1.445 94 I CB -0.098 37.821 38.000 -0.136 0.000 1.086 94 I HN 0.126 nan 8.210 nan 0.000 0.433 95 S N 1.122 116.852 115.700 0.049 0.000 2.359 95 S HA -0.205 4.280 4.470 0.025 0.000 0.224 95 S C 2.000 176.637 174.600 0.061 0.000 1.035 95 S CA 1.721 59.952 58.200 0.052 0.000 1.018 95 S CB -0.182 63.041 63.200 0.038 0.000 0.876 95 S HN 0.523 nan 8.310 nan 0.000 0.448 96 R N 0.410 120.947 120.500 0.062 0.000 2.173 96 R HA 0.252 4.607 4.340 0.025 0.000 0.208 96 R C 1.995 178.340 176.300 0.075 0.000 1.035 96 R CA 0.774 56.909 56.100 0.058 0.000 1.004 96 R CB -0.458 29.869 30.300 0.046 0.000 0.917 96 R HN 0.332 nan 8.270 nan 0.000 0.462 97 I N 1.239 121.878 120.570 0.115 0.000 2.277 97 I HA -0.030 4.155 4.170 0.025 0.000 0.243 97 I C 0.939 177.138 176.117 0.136 0.000 1.094 97 I CA 1.007 62.394 61.300 0.146 0.000 1.393 97 I CB 0.104 38.261 38.000 0.261 0.000 1.078 97 I HN 0.249 nan 8.210 nan 0.000 0.417 98 A N 0.315 123.249 122.820 0.190 0.000 3.216 98 A HA 0.444 4.779 4.320 0.025 0.000 0.321 98 A C -1.981 175.676 177.584 0.121 0.000 1.042 98 A CA -0.960 51.169 52.037 0.152 0.000 0.838 98 A CB -0.191 18.954 19.000 0.241 0.000 1.136 98 A HN -0.015 nan 8.150 nan 0.000 0.483 99 P HA -0.175 nan 4.420 nan 0.000 0.220 99 P C 0.917 178.252 177.300 0.058 0.000 1.144 99 P CA 1.401 64.537 63.100 0.062 0.000 0.800 99 P CB 0.292 32.019 31.700 0.045 0.000 0.772 100 E N -1.118 119.117 120.200 0.059 0.000 2.481 100 E HA 0.115 4.480 4.350 0.025 0.000 0.195 100 E C 1.600 178.240 176.600 0.067 0.000 1.047 100 E CA 0.376 56.807 56.400 0.053 0.000 0.867 100 E CB -0.127 29.597 29.700 0.041 0.000 0.858 100 E HN 0.187 nan 8.360 nan 0.000 0.513 101 A N 0.715 123.589 122.820 0.091 0.000 2.348 101 A HA 0.116 4.451 4.320 0.025 0.000 0.224 101 A C 1.812 179.445 177.584 0.081 0.000 1.227 101 A CA -0.104 51.997 52.037 0.107 0.000 0.885 101 A CB 0.116 19.219 19.000 0.171 0.000 0.933 101 A HN -0.062 nan 8.150 nan 0.000 0.506 102 R N 0.579 121.118 120.500 0.066 0.000 2.148 102 R HA -0.051 4.304 4.340 0.025 0.000 0.227 102 R C 1.830 178.150 176.300 0.034 0.000 1.103 102 R CA 1.678 57.803 56.100 0.043 0.000 0.983 102 R CB -0.946 29.379 30.300 0.040 0.000 0.874 102 R HN 0.350 nan 8.270 nan 0.000 0.451 103 G N 0.075 108.902 108.800 0.045 0.000 2.744 103 G HA2 -0.145 3.831 3.960 0.025 0.000 0.211 103 G HA3 -0.145 3.831 3.960 0.025 0.000 0.211 103 G C 0.626 175.561 174.900 0.059 0.000 1.143 103 G CA 0.551 45.679 45.100 0.047 0.000 0.788 103 G HN 0.532 nan 8.290 nan 0.000 0.534 104 K N -0.332 120.104 120.400 0.061 0.000 2.478 104 K HA 0.256 4.591 4.320 0.025 0.000 0.205 104 K C -0.333 176.264 176.600 -0.005 0.000 1.033 104 K CA -0.239 56.091 56.287 0.072 0.000 1.091 104 K CB 0.551 33.131 32.500 0.132 0.000 0.844 104 K HN -0.039 nan 8.250 nan 0.000 0.507 105 T N 2.017 116.555 114.554 -0.026 0.000 2.795 105 T HA 0.494 4.859 4.350 0.025 0.000 0.282 105 T C -0.420 174.219 174.700 -0.103 0.000 0.980 105 T CA -0.409 61.648 62.100 -0.071 0.000 1.012 105 T CB 1.081 69.916 68.868 -0.055 0.000 0.936 105 T HN 0.127 nan 8.240 nan 0.000 0.457 106 M N 2.130 121.644 119.600 -0.143 0.000 2.667 106 M HA 0.474 4.969 4.480 0.025 0.000 0.286 106 M C -0.930 175.323 176.300 -0.077 0.000 1.270 106 M CA -1.003 54.215 55.300 -0.137 0.000 0.826 106 M CB 2.028 34.516 32.600 -0.186 0.000 1.743 106 M HN 0.313 nan 8.290 nan 0.000 0.460 107 L N 1.008 122.212 121.223 -0.032 0.000 2.416 107 L HA 0.090 4.445 4.340 0.025 0.000 0.272 107 L C 0.882 177.865 176.870 0.189 0.000 1.161 107 L CA 0.057 54.907 54.840 0.016 0.000 0.845 107 L CB 0.435 42.446 42.059 -0.081 0.000 1.119 107 L HN 0.657 nan 8.230 nan 0.000 0.464 108 F N 2.449 122.431 119.950 0.054 0.000 2.126 108 F HA -0.135 4.411 4.527 0.031 0.000 0.299 108 F C 1.867 177.861 175.800 0.322 0.000 1.096 108 F CA 1.761 59.861 58.000 0.167 0.000 1.255 108 F CB 0.131 39.147 39.000 0.026 0.000 0.997 108 F HN 0.535 nan 8.300 nan 0.000 0.479 109 G N -2.344 106.640 108.800 0.305 0.000 3.678 109 G HA2 -0.043 3.933 3.960 0.025 0.000 0.287 109 G HA3 -0.043 3.933 3.960 0.025 0.000 0.287 109 G C 0.757 175.639 174.900 -0.029 0.000 1.280 109 G CA 0.044 45.233 45.100 0.148 0.000 1.118 109 G HN 0.479 nan 8.290 nan 0.000 0.563 110 H N -0.217 118.721 119.070 -0.220 0.000 2.387 110 H HA -0.132 4.433 4.556 0.015 0.000 0.299 110 H C 1.459 176.391 175.328 -0.660 0.000 1.099 110 H CA 1.701 57.424 56.048 -0.542 0.000 1.315 110 H CB 0.046 29.318 29.762 -0.816 0.000 1.380 110 H HN 0.567 nan 8.280 nan 0.000 0.513 111 W N 0.434 121.547 121.300 -0.312 0.000 3.345 111 W HA 0.232 4.892 4.660 -0.001 0.000 0.282 111 W C -0.062 176.319 176.519 -0.230 0.000 1.302 111 W CA -0.458 56.678 57.345 -0.349 0.000 1.724 111 W CB 0.242 29.428 29.460 -0.456 0.000 1.104 111 W HN 0.010 nan 8.180 nan 0.000 0.694 112 L N 0.317 121.517 121.223 -0.040 0.000 2.448 112 L HA 0.226 4.581 4.340 0.025 0.000 0.258 112 L C 1.377 178.218 176.870 -0.048 0.000 1.104 112 L CA -0.767 54.062 54.840 -0.017 0.000 0.800 112 L CB 0.652 42.716 42.059 0.008 0.000 1.241 112 L HN -0.179 nan 8.230 nan 0.000 0.472 113 D N -0.477 119.911 120.400 -0.020 0.000 2.120 113 D HA -0.090 4.566 4.640 0.025 0.000 0.202 113 D C 0.806 177.100 176.300 -0.009 0.000 0.972 113 D CA 1.211 55.199 54.000 -0.021 0.000 0.837 113 D CB 0.258 41.054 40.800 -0.007 0.000 0.989 113 D HN 0.338 nan 8.370 nan 0.000 0.469 114 S N 0.562 116.267 115.700 0.008 0.000 2.464 114 S HA 0.133 4.618 4.470 0.025 0.000 0.313 114 S C 0.993 175.611 174.600 0.029 0.000 1.078 114 S CA -0.562 57.657 58.200 0.032 0.000 1.096 114 S CB 0.414 63.635 63.200 0.035 0.000 1.032 114 S HN -0.026 nan 8.310 nan 0.000 0.498 115 K N 2.477 122.891 120.400 0.023 0.000 2.097 115 K HA -0.083 4.252 4.320 0.025 0.000 0.206 115 K C 0.842 177.404 176.600 -0.062 0.000 1.049 115 K CA 0.839 57.093 56.287 -0.055 0.000 0.933 115 K CB 0.002 32.415 32.500 -0.145 0.000 0.717 115 K HN 0.692 nan 8.250 nan 0.000 0.442 116 E N 1.601 121.790 120.200 -0.018 0.000 2.344 116 E HA -0.001 4.365 4.350 0.025 0.000 0.270 116 E C -0.682 175.926 176.600 0.014 0.000 1.021 116 E CA -0.250 56.133 56.400 -0.027 0.000 0.887 116 E CB 0.534 30.302 29.700 0.114 0.000 0.997 116 E HN 0.004 nan 8.360 nan 0.000 0.429 117 I N 7.160 127.734 120.570 0.005 0.000 2.291 117 I HA 0.224 4.409 4.170 0.025 0.000 0.290 117 I C -2.101 174.004 176.117 -0.021 0.000 1.050 117 I CA -2.383 58.916 61.300 -0.000 0.000 1.245 117 I CB 0.453 38.441 38.000 -0.018 0.000 1.405 117 I HN 0.417 nan 8.210 nan 0.000 0.478 118 P HA -0.013 nan 4.420 nan 0.000 0.267 118 P C -0.266 176.993 177.300 -0.069 0.000 1.200 118 P CA -0.072 63.005 63.100 -0.038 0.000 0.772 118 P CB 0.588 32.266 31.700 -0.038 0.000 0.855 119 D N 3.685 124.051 120.400 -0.056 0.000 2.339 119 D HA 0.064 4.719 4.640 0.025 0.000 0.256 119 D C -1.478 174.757 176.300 -0.108 0.000 1.214 119 D CA -1.904 52.062 54.000 -0.057 0.000 0.877 119 D CB 0.455 41.252 40.800 -0.005 0.000 1.111 119 D HN 0.234 nan 8.370 nan 0.000 0.478 120 P HA 0.002 nan 4.420 nan 0.000 0.264 120 P C 0.125 177.227 177.300 -0.330 0.000 1.259 120 P CA -0.408 62.396 63.100 -0.494 0.000 0.841 120 P CB -0.029 30.989 31.700 -1.136 0.000 1.232 121 Y N 3.523 123.721 120.300 -0.169 0.000 2.881 121 Y HA -0.123 4.442 4.550 0.025 0.000 0.335 121 Y C 1.383 177.340 175.900 0.095 0.000 1.263 121 Y CA 0.684 58.820 58.100 0.060 0.000 1.572 121 Y CB -0.187 38.301 38.460 0.047 0.000 1.237 121 Y HN 0.031 nan 8.280 nan 0.000 0.568 122 R N 1.223 121.610 120.500 -0.187 0.000 3.922 122 R HA -0.268 4.087 4.340 0.025 0.000 0.447 122 R C -0.099 176.201 176.300 -0.000 0.000 1.035 122 R CA 1.214 57.188 56.100 -0.209 0.000 1.289 122 R CB -1.923 28.167 30.300 -0.349 0.000 1.906 122 R HN 0.645 nan 8.270 nan 0.000 0.540 123 M N 0.289 119.959 119.600 0.117 0.000 2.336 123 M HA 0.246 4.741 4.480 0.025 0.000 0.256 123 M C 1.240 177.675 176.300 0.225 0.000 1.176 123 M CA -0.204 55.162 55.300 0.109 0.000 0.948 123 M CB 0.910 33.521 32.600 0.019 0.000 1.393 123 M HN 0.161 nan 8.290 nan 0.000 0.528 124 S N -0.643 115.152 115.700 0.158 0.000 2.624 124 S HA 0.089 4.574 4.470 0.025 0.000 0.263 124 S C 0.322 175.070 174.600 0.247 0.000 1.287 124 S CA -0.649 57.639 58.200 0.146 0.000 0.990 124 S CB 0.546 63.794 63.200 0.081 0.000 0.950 124 S HN 0.605 nan 8.310 nan 0.000 0.561 125 D N 0.999 121.481 120.400 0.137 0.000 2.123 125 D HA -0.083 4.572 4.640 0.025 0.000 0.196 125 D C 1.814 178.206 176.300 0.154 0.000 0.992 125 D CA 1.572 55.645 54.000 0.122 0.000 0.833 125 D CB -0.467 40.347 40.800 0.023 0.000 0.954 125 D HN 0.708 nan 8.370 nan 0.000 0.455 126 E N 0.646 120.908 120.200 0.104 0.000 2.118 126 E HA -0.116 4.249 4.350 0.025 0.000 0.195 126 E C 1.992 178.650 176.600 0.096 0.000 0.992 126 E CA 1.208 57.657 56.400 0.083 0.000 0.804 126 E CB -0.366 29.366 29.700 0.053 0.000 0.741 126 E HN 0.278 nan 8.360 nan 0.000 0.458 127 A N -0.150 122.736 122.820 0.109 0.000 1.898 127 A HA -0.118 4.217 4.320 0.025 0.000 0.216 127 A C 1.984 179.584 177.584 0.026 0.000 1.181 127 A CA 1.059 53.124 52.037 0.046 0.000 0.620 127 A CB -0.773 18.230 19.000 0.004 0.000 0.819 127 A HN 0.246 nan 8.150 nan 0.000 0.442 128 F N 0.544 120.517 119.950 0.038 0.000 2.186 128 F HA -0.161 4.381 4.527 0.026 0.000 0.299 128 F C 2.124 177.970 175.800 0.077 0.000 1.090 128 F CA 1.481 59.514 58.000 0.056 0.000 1.307 128 F CB -0.205 38.820 39.000 0.041 0.000 1.019 128 F HN 0.188 nan 8.300 nan 0.000 0.489 129 D N -0.541 119.993 120.400 0.223 0.000 2.116 129 D HA -0.201 4.454 4.640 0.025 0.000 0.193 129 D C 2.404 178.799 176.300 0.158 0.000 0.998 129 D CA 1.667 55.755 54.000 0.146 0.000 0.836 129 D CB -0.649 40.203 40.800 0.086 0.000 0.951 129 D HN 0.168 nan 8.370 nan 0.000 0.449 130 S N -0.391 115.376 115.700 0.112 0.000 2.368 130 S HA -0.098 4.387 4.470 0.025 0.000 0.224 130 S C 2.135 176.784 174.600 0.082 0.000 1.029 130 S CA 0.840 59.090 58.200 0.084 0.000 0.988 130 S CB -0.224 63.003 63.200 0.046 0.000 0.838 130 S HN 0.041 nan 8.310 nan 0.000 0.462 131 V N 0.868 120.816 119.914 0.057 0.000 2.343 131 V HA -0.123 4.012 4.120 0.025 0.000 0.247 131 V C 2.050 178.191 176.094 0.078 0.000 1.051 131 V CA 2.070 64.383 62.300 0.022 0.000 1.036 131 V CB -0.936 30.840 31.823 -0.077 0.000 0.654 131 V HN 0.703 nan 8.190 nan 0.000 0.451 132 Y N 1.107 121.430 120.300 0.038 0.000 2.165 132 Y HA -0.337 4.229 4.550 0.027 0.000 0.286 132 Y C 2.726 178.663 175.900 0.061 0.000 1.155 132 Y CA 2.376 60.510 58.100 0.057 0.000 1.164 132 Y CB -0.155 38.353 38.460 0.080 0.000 0.978 132 Y HN 0.320 nan 8.280 nan 0.000 0.513 133 Q N 0.536 120.483 119.800 0.244 0.000 2.084 133 Q HA -0.172 4.183 4.340 0.025 0.000 0.202 133 Q C 2.023 178.059 176.000 0.060 0.000 0.978 133 Q CA 2.238 58.135 55.803 0.157 0.000 0.844 133 Q CB -0.576 28.253 28.738 0.151 0.000 0.898 133 Q HN 0.658 nan 8.270 nan 0.000 0.426 134 L N -0.345 120.911 121.223 0.056 0.000 2.017 134 L HA -0.199 4.156 4.340 0.025 0.000 0.208 134 L C 2.440 179.358 176.870 0.079 0.000 1.073 134 L CA 1.207 56.082 54.840 0.059 0.000 0.745 134 L CB -0.589 41.501 42.059 0.051 0.000 0.894 134 L HN 0.300 nan 8.230 nan 0.000 0.432 135 L N -0.348 120.889 121.223 0.023 0.000 2.042 135 L HA -0.258 4.097 4.340 0.025 0.000 0.210 135 L C 2.640 179.566 176.870 0.093 0.000 1.076 135 L CA 1.487 56.364 54.840 0.062 0.000 0.749 135 L CB -0.469 41.494 42.059 -0.161 0.000 0.893 135 L HN 0.353 nan 8.230 nan 0.000 0.432 136 E N -0.187 119.954 120.200 -0.098 0.000 2.047 136 E HA -0.247 4.119 4.350 0.025 0.000 0.191 136 E C 2.217 178.838 176.600 0.034 0.000 0.987 136 E CA 1.085 57.439 56.400 -0.076 0.000 0.799 136 E CB 0.041 29.660 29.700 -0.135 0.000 0.752 136 E HN 0.492 nan 8.360 nan 0.000 0.449 137 Q N -0.009 119.819 119.800 0.047 0.000 2.096 137 Q HA -0.193 4.162 4.340 0.025 0.000 0.204 137 Q C 2.200 178.240 176.000 0.066 0.000 0.982 137 Q CA 1.554 57.388 55.803 0.052 0.000 0.850 137 Q CB -0.194 28.574 28.738 0.050 0.000 0.901 137 Q HN 0.345 nan 8.270 nan 0.000 0.422 138 A N 0.420 123.314 122.820 0.123 0.000 1.898 138 A HA -0.172 4.163 4.320 0.025 0.000 0.216 138 A C 2.280 179.920 177.584 0.092 0.000 1.181 138 A CA 1.658 53.773 52.037 0.130 0.000 0.620 138 A CB -0.553 18.609 19.000 0.271 0.000 0.819 138 A HN 0.260 nan 8.150 nan 0.000 0.442 139 S N -0.070 115.713 115.700 0.137 0.000 2.370 139 S HA -0.191 4.294 4.470 0.025 0.000 0.226 139 S C 1.955 176.610 174.600 0.091 0.000 1.033 139 S CA 1.853 60.118 58.200 0.110 0.000 1.011 139 S CB -0.266 63.036 63.200 0.170 0.000 0.852 139 S HN 0.630 nan 8.310 nan 0.000 0.457 140 K N 0.884 121.317 120.400 0.055 0.000 2.009 140 K HA -0.012 4.323 4.320 0.025 0.000 0.210 140 K C 2.458 179.041 176.600 -0.029 0.000 1.049 140 K CA 0.997 57.294 56.287 0.018 0.000 0.929 140 K CB -0.114 32.391 32.500 0.009 0.000 0.714 140 K HN 0.083 nan 8.250 nan 0.000 0.440 141 R N -0.010 120.449 120.500 -0.069 0.000 2.096 141 R HA -0.171 4.185 4.340 0.025 0.000 0.240 141 R C 2.100 178.209 176.300 -0.319 0.000 1.139 141 R CA 1.665 57.631 56.100 -0.222 0.000 0.952 141 R CB -0.770 29.409 30.300 -0.202 0.000 0.854 141 R HN 0.423 nan 8.270 nan 0.000 0.436 142 W N 0.732 121.960 121.300 -0.120 0.000 2.358 142 W HA -0.144 4.539 4.660 0.038 0.000 0.303 142 W C 2.572 179.016 176.519 -0.124 0.000 1.208 142 W CA 1.146 58.423 57.345 -0.114 0.000 1.274 142 W CB -0.296 29.078 29.460 -0.143 0.000 1.138 142 W HN 0.199 nan 8.180 nan 0.000 0.515 143 A N 0.782 123.683 122.820 0.135 0.000 1.940 143 A HA -0.277 4.058 4.320 0.025 0.000 0.219 143 A C 1.814 179.407 177.584 0.015 0.000 1.176 143 A CA 2.069 54.150 52.037 0.072 0.000 0.631 143 A CB -0.948 18.081 19.000 0.048 0.000 0.814 143 A HN 0.564 nan 8.150 nan 0.000 0.446 144 E N -1.024 119.142 120.200 -0.057 0.000 2.230 144 E HA -0.083 4.282 4.350 0.025 0.000 0.192 144 E C 1.586 178.102 176.600 -0.140 0.000 0.987 144 E CA 0.703 57.042 56.400 -0.101 0.000 0.841 144 E CB -0.103 29.513 29.700 -0.139 0.000 0.783 144 E HN 0.301 nan 8.360 nan 0.000 0.481 145 K N 0.639 120.914 120.400 -0.209 0.000 2.167 145 K HA 0.054 4.389 4.320 0.025 0.000 0.203 145 K C 2.049 178.649 176.600 0.000 0.000 1.052 145 K CA 0.696 56.846 56.287 -0.229 0.000 0.956 145 K CB 0.145 32.339 32.500 -0.510 0.000 0.735 145 K HN 0.309 nan 8.250 nan 0.000 0.451 146 L N -0.460 120.818 121.223 0.092 0.000 2.408 146 L HA 0.143 4.498 4.340 0.025 0.000 0.215 146 L C 1.482 178.406 176.870 0.090 0.000 1.081 146 L CA -0.059 54.869 54.840 0.147 0.000 0.840 146 L CB -0.185 41.987 42.059 0.188 0.000 1.002 146 L HN 0.007 nan 8.230 nan 0.000 0.468 147 G N 0.000 108.830 108.800 0.051 0.000 5.446 147 G HA2 0.000 3.975 3.960 0.025 0.000 0.244 147 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 147 G CA 0.000 45.120 45.100 0.034 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925