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 1gmh_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.110 176.117 -0.011 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 16 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 17 V N 6.219 126.135 119.914 0.003 0.000 2.432 17 V HA 0.380 4.501 4.120 0.003 0.000 0.275 17 V C 0.612 176.707 176.094 0.001 0.000 1.043 17 V CA -0.102 62.207 62.300 0.014 0.000 0.925 17 V CB 1.137 32.977 31.823 0.029 0.000 0.985 17 V HN 0.968 nan 8.190 nan 0.000 0.466 18 N N 2.315 121.017 118.700 0.003 0.000 2.850 18 N HA -0.136 4.606 4.740 0.003 0.000 0.249 18 N C 0.487 175.992 175.510 -0.009 0.000 1.060 18 N CA 1.197 54.247 53.050 -0.000 0.000 0.825 18 N CB -1.165 37.323 38.487 0.003 0.000 1.132 18 N HN 0.915 nan 8.380 nan 0.000 0.564 19 G N 0.160 108.949 108.800 -0.018 0.000 2.535 19 G HA2 0.519 4.481 3.960 0.003 0.000 0.282 19 G HA3 0.519 4.481 3.960 0.003 0.000 0.282 19 G C -0.063 174.827 174.900 -0.017 0.000 1.350 19 G CA -0.062 45.021 45.100 -0.029 0.000 1.039 19 G HN 0.377 nan 8.290 nan 0.000 0.509 20 E N -1.192 118.999 120.200 -0.015 0.000 2.367 20 E HA 0.363 4.715 4.350 0.003 0.000 0.273 20 E C -0.947 175.660 176.600 0.013 0.000 0.903 20 E CA -0.804 55.600 56.400 0.006 0.000 0.764 20 E CB 2.041 31.755 29.700 0.022 0.000 1.252 20 E HN 0.435 nan 8.360 nan 0.000 0.446 21 E N 1.232 121.453 120.200 0.036 0.000 2.415 21 E HA 0.242 4.594 4.350 0.003 0.000 0.263 21 E C -0.645 176.037 176.600 0.138 0.000 0.995 21 E CA -0.073 56.376 56.400 0.082 0.000 0.915 21 E CB 0.738 30.515 29.700 0.128 0.000 0.951 21 E HN 0.556 nan 8.360 nan 0.000 0.449 22 A N 3.543 126.491 122.820 0.212 0.000 2.257 22 A HA 0.332 4.654 4.320 0.003 0.000 0.289 22 A C -0.428 177.230 177.584 0.124 0.000 1.095 22 A CA -0.685 51.488 52.037 0.227 0.000 0.836 22 A CB 0.935 20.142 19.000 0.345 0.000 1.111 22 A HN 0.490 nan 8.150 nan 0.000 0.497 23 V N 2.529 122.416 119.914 -0.045 0.000 2.508 23 V HA 0.187 4.309 4.120 0.003 0.000 0.281 23 V C -2.045 173.842 176.094 -0.344 0.000 1.041 23 V CA -0.981 61.186 62.300 -0.223 0.000 1.016 23 V CB 0.494 32.184 31.823 -0.223 0.000 0.984 23 V HN 0.726 nan 8.190 nan 0.000 0.478 24 P HA 0.112 nan 4.420 nan 0.000 0.261 24 P C 0.973 178.061 177.300 -0.353 0.000 1.183 24 P CA 1.301 63.928 63.100 -0.788 0.000 0.761 24 P CB 0.331 31.421 31.700 -1.016 0.000 0.785 25 G N 3.005 111.690 108.800 -0.192 0.000 2.168 25 G HA2 -0.318 3.644 3.960 0.003 0.000 0.263 25 G HA3 -0.318 3.644 3.960 0.003 0.000 0.263 25 G C 0.996 175.716 174.900 -0.300 0.000 0.977 25 G CA 0.566 45.559 45.100 -0.179 0.000 0.659 25 G HN 0.646 nan 8.290 nan 0.000 0.533 26 S N -1.700 113.742 115.700 -0.430 0.000 2.603 26 S HA 0.226 4.698 4.470 0.003 0.000 0.220 26 S C 0.618 174.532 174.600 -1.144 0.000 0.967 26 S CA 0.496 58.251 58.200 -0.742 0.000 0.920 26 S CB -0.236 62.500 63.200 -0.774 0.000 0.773 26 S HN 0.647 nan 8.310 nan 0.000 0.529 27 W N 2.143 123.139 121.300 -0.506 0.000 1.890 27 W HA 0.423 5.084 4.660 0.003 0.000 0.293 27 W C -2.106 173.867 176.519 -0.910 0.000 0.895 27 W CA -2.045 54.753 57.345 -0.911 0.000 1.968 27 W CB 1.113 30.205 29.460 -0.613 0.000 2.198 27 W HN 0.082 nan 8.180 nan 0.000 0.401 28 P HA -0.198 nan 4.420 nan 0.000 0.223 28 P C 0.863 178.036 177.300 -0.212 0.000 1.144 28 P CA 1.638 64.514 63.100 -0.373 0.000 0.783 28 P CB 0.067 31.594 31.700 -0.289 0.000 0.771 29 W N 0.042 121.359 121.300 0.028 0.000 2.737 29 W HA 0.294 4.955 4.660 0.002 0.000 0.262 29 W C 0.861 177.422 176.519 0.070 0.000 1.282 29 W CA -0.379 56.977 57.345 0.019 0.000 1.386 29 W CB -1.593 27.884 29.460 0.029 0.000 1.099 29 W HN -0.154 nan 8.180 nan 0.000 0.621 30 Q N 2.979 122.788 119.800 0.014 0.000 2.255 30 Q HA 0.241 4.583 4.340 0.003 0.000 0.280 30 Q C -0.104 176.017 176.000 0.201 0.000 1.068 30 Q CA 0.129 56.000 55.803 0.114 0.000 0.911 30 Q CB 0.715 29.431 28.738 -0.036 0.000 1.157 30 Q HN 0.267 nan 8.270 nan 0.000 0.380 31 V N 0.977 121.030 119.914 0.233 0.000 3.103 31 V HA 0.842 4.964 4.120 0.003 0.000 0.318 31 V C -0.519 175.734 176.094 0.265 0.000 1.114 31 V CA -0.721 61.707 62.300 0.213 0.000 1.020 31 V CB 1.982 33.883 31.823 0.130 0.000 1.085 31 V HN 0.704 nan 8.190 nan 0.000 0.446 32 S N 1.617 117.381 115.700 0.107 0.000 2.478 32 S HA 0.715 5.187 4.470 0.003 0.000 0.312 32 S C -1.076 173.434 174.600 -0.150 0.000 1.094 32 S CA -0.536 57.665 58.200 0.002 0.000 1.081 32 S CB 0.958 63.981 63.200 -0.295 0.000 1.007 32 S HN 0.710 nan 8.310 nan 0.000 0.475 33 L N 4.730 125.738 121.223 -0.358 0.000 2.265 33 L HA 0.530 4.872 4.340 0.003 0.000 0.288 33 L C 0.159 176.625 176.870 -0.673 0.000 1.058 33 L CA 0.569 55.055 54.840 -0.589 0.000 0.809 33 L CB 1.114 42.611 42.059 -0.935 0.000 1.179 33 L HN 0.749 nan 8.230 nan 0.000 0.429 34 Q N 1.376 121.040 119.800 -0.226 0.000 2.394 34 Q HA 0.407 4.748 4.340 0.003 0.000 0.273 34 Q C -0.918 175.252 176.000 0.285 0.000 1.089 34 Q CA -1.037 54.777 55.803 0.017 0.000 0.812 34 Q CB 2.599 31.326 28.738 -0.018 0.000 1.353 34 Q HN 0.668 nan 8.270 nan 0.000 0.438 35 D N 0.366 121.003 120.400 0.394 0.000 2.433 35 D HA 0.014 4.656 4.640 0.003 0.000 0.255 35 D C 0.651 177.038 176.300 0.145 0.000 1.226 35 D CA -0.441 53.710 54.000 0.253 0.000 1.015 35 D CB 0.685 41.576 40.800 0.151 0.000 1.091 35 D HN 0.423 nan 8.370 nan 0.000 0.527 36 K N -1.395 119.057 120.400 0.086 0.000 2.211 36 K HA -0.159 4.163 4.320 0.003 0.000 0.204 36 K C 1.572 178.202 176.600 0.050 0.000 1.047 36 K CA 1.693 58.011 56.287 0.050 0.000 0.935 36 K CB -0.362 32.153 32.500 0.023 0.000 0.728 36 K HN 0.670 nan 8.250 nan 0.000 0.452 37 T N -3.860 110.735 114.554 0.068 0.000 3.100 37 T HA 0.152 4.504 4.350 0.003 0.000 0.253 37 T C 1.175 175.930 174.700 0.092 0.000 1.118 37 T CA 0.677 62.816 62.100 0.064 0.000 1.058 37 T CB 0.378 69.273 68.868 0.045 0.000 0.953 37 T HN 0.347 nan 8.240 nan 0.000 0.515 38 G N 0.782 109.650 108.800 0.113 0.000 2.144 38 G HA2 -0.182 3.780 3.960 0.003 0.000 0.218 38 G HA3 -0.182 3.780 3.960 0.003 0.000 0.218 38 G C -0.251 174.731 174.900 0.136 0.000 0.988 38 G CA -0.204 44.949 45.100 0.087 0.000 0.659 38 G HN 0.600 nan 8.290 nan 0.000 0.522 39 F N 2.800 122.778 119.950 0.048 0.000 2.445 39 F HA 0.609 5.138 4.527 0.003 0.000 0.359 39 F C 0.831 176.707 175.800 0.125 0.000 1.101 39 F CA -1.191 56.857 58.000 0.079 0.000 1.177 39 F CB 0.413 39.461 39.000 0.081 0.000 1.110 39 F HN 0.317 nan 8.300 nan 0.000 0.522 40 H N 6.759 125.498 119.070 -0.552 0.000 2.767 40 H HA 0.212 4.770 4.556 0.002 0.000 0.316 40 H C 0.043 175.051 175.328 -0.533 0.000 1.059 40 H CA 0.191 55.942 56.048 -0.495 0.000 1.461 40 H CB 0.400 29.864 29.762 -0.497 0.000 1.475 40 H HN 0.601 nan 8.280 nan 0.000 0.531 41 F N 1.324 120.785 119.950 -0.816 0.000 2.834 41 F HA 0.441 4.970 4.527 0.003 0.000 0.332 41 F C -0.523 174.995 175.800 -0.471 0.000 1.056 41 F CA -0.739 56.972 58.000 -0.481 0.000 1.178 41 F CB 0.014 38.967 39.000 -0.079 0.000 1.037 41 F HN 0.476 nan 8.300 nan 0.000 0.580 42 c N 0.478 118.406 118.600 -1.120 0.000 3.312 42 c HA 0.757 5.329 4.570 0.003 0.000 0.332 42 c C 0.551 174.398 174.090 -0.404 0.000 1.340 42 c CA -0.541 55.455 56.329 -0.556 0.000 1.265 42 c CB 1.188 43.451 42.510 -0.412 0.000 1.563 42 c HN 0.703 nan 8.230 nan 0.000 0.471 43 G N -0.037 108.717 108.800 -0.077 0.000 2.511 43 G HA2 0.802 4.764 3.960 0.003 0.000 0.316 43 G HA3 0.802 4.764 3.960 0.003 0.000 0.316 43 G C -0.317 174.588 174.900 0.008 0.000 1.210 43 G CA 0.217 45.367 45.100 0.083 0.000 0.969 43 G HN 1.386 nan 8.290 nan 0.000 0.492 44 G N -1.723 107.121 108.800 0.074 0.000 2.608 44 G HA2 0.554 4.516 3.960 0.003 0.000 0.291 44 G HA3 0.554 4.516 3.960 0.003 0.000 0.291 44 G C -1.407 173.575 174.900 0.138 0.000 1.425 44 G CA -0.307 44.835 45.100 0.069 0.000 0.787 44 G HN 0.859 nan 8.290 nan 0.000 0.484 45 S N -0.557 115.231 115.700 0.148 0.000 2.571 45 S HA 0.513 4.985 4.470 0.003 0.000 0.284 45 S C -0.460 174.261 174.600 0.202 0.000 1.128 45 S CA -0.503 57.829 58.200 0.220 0.000 0.970 45 S CB 1.481 64.784 63.200 0.172 0.000 1.039 45 S HN 0.561 nan 8.310 nan 0.000 0.485 46 L N 3.721 125.099 121.223 0.258 0.000 2.367 46 L HA 0.399 4.740 4.340 0.003 0.000 0.275 46 L C 1.089 178.097 176.870 0.231 0.000 1.129 46 L CA -0.066 54.931 54.840 0.262 0.000 0.839 46 L CB 0.497 42.729 42.059 0.290 0.000 1.133 46 L HN 0.784 nan 8.230 nan 0.000 0.453 47 I N -0.510 120.198 120.570 0.229 0.000 4.139 47 I HA 0.349 4.520 4.170 0.003 0.000 0.335 47 I C -0.085 176.160 176.117 0.214 0.000 1.327 47 I CA -0.264 61.129 61.300 0.154 0.000 1.112 47 I CB 0.273 38.318 38.000 0.075 0.000 1.058 47 I HN 0.751 nan 8.210 nan 0.000 0.396 48 N N -0.511 118.392 118.700 0.338 0.000 3.717 48 N HA 0.038 4.779 4.740 0.003 0.000 0.239 48 N C -0.298 175.411 175.510 0.333 0.000 1.388 48 N CA -0.552 52.694 53.050 0.327 0.000 0.828 48 N CB 0.555 39.158 38.487 0.193 0.000 1.468 48 N HN -0.124 nan 8.380 nan 0.000 0.445 49 E N -0.618 119.578 120.200 -0.007 0.000 2.265 49 E HA 0.017 4.369 4.350 0.003 0.000 0.196 49 E C 0.238 176.850 176.600 0.021 0.000 0.996 49 E CA 1.257 57.564 56.400 -0.155 0.000 0.832 49 E CB -0.198 29.258 29.700 -0.406 0.000 0.756 49 E HN 0.501 nan 8.360 nan 0.000 0.491 50 N N -1.343 117.404 118.700 0.078 0.000 2.171 50 N HA 0.078 4.819 4.740 0.003 0.000 0.212 50 N C -0.830 174.546 175.510 -0.225 0.000 1.184 50 N CA 0.100 53.112 53.050 -0.065 0.000 0.888 50 N CB 0.610 39.045 38.487 -0.086 0.000 1.038 50 N HN 0.071 nan 8.380 nan 0.000 0.517 51 W N 0.489 121.830 121.300 0.069 0.000 3.022 51 W HA 0.542 5.204 4.660 0.003 0.000 0.335 51 W C -0.777 175.796 176.519 0.090 0.000 1.133 51 W CA -0.586 56.800 57.345 0.068 0.000 1.219 51 W CB 1.405 30.885 29.460 0.033 0.000 1.409 51 W HN -0.429 nan 8.180 nan 0.000 0.507 52 V N 3.122 123.222 119.914 0.311 0.000 2.588 52 V HA 0.569 4.691 4.120 0.003 0.000 0.304 52 V C -0.750 175.466 176.094 0.202 0.000 1.042 52 V CA -1.094 61.334 62.300 0.214 0.000 0.877 52 V CB 1.724 33.632 31.823 0.142 0.000 0.996 52 V HN 0.299 nan 8.190 nan 0.000 0.425 53 V N 3.618 123.619 119.914 0.146 0.000 2.483 53 V HA 0.791 4.913 4.120 0.003 0.000 0.295 53 V C 0.175 176.306 176.094 0.063 0.000 1.035 53 V CA 0.102 62.462 62.300 0.100 0.000 0.896 53 V CB 1.896 33.756 31.823 0.060 0.000 0.986 53 V HN 1.043 nan 8.190 nan 0.000 0.447 54 T N 2.762 117.339 114.554 0.039 0.000 2.645 54 T HA 0.726 5.078 4.350 0.003 0.000 0.300 54 T C -1.031 173.646 174.700 -0.038 0.000 1.210 54 T CA 0.151 62.249 62.100 -0.004 0.000 1.034 54 T CB 1.691 70.549 68.868 -0.016 0.000 1.537 54 T HN 0.948 nan 8.240 nan 0.000 0.492 55 A N 0.746 123.510 122.820 -0.093 0.000 2.328 55 A HA 0.710 5.032 4.320 0.003 0.000 0.284 55 A C 1.471 178.921 177.584 -0.223 0.000 1.160 55 A CA 0.281 52.228 52.037 -0.150 0.000 0.818 55 A CB 0.262 19.129 19.000 -0.221 0.000 1.087 55 A HN 1.169 nan 8.150 nan 0.000 0.504 56 A N 1.768 124.413 122.820 -0.291 0.000 1.908 56 A HA -0.207 4.114 4.320 0.003 0.000 0.218 56 A C 1.852 179.206 177.584 -0.384 0.000 1.181 56 A CA 1.926 53.670 52.037 -0.488 0.000 0.627 56 A CB -1.082 17.253 19.000 -1.108 0.000 0.818 56 A HN 1.135 nan 8.150 nan 0.000 0.445 57 H N -1.466 117.429 119.070 -0.291 0.000 2.543 57 H HA -0.083 4.475 4.556 0.003 0.000 0.286 57 H C 1.727 177.077 175.328 0.037 0.000 1.037 57 H CA 1.339 57.374 56.048 -0.023 0.000 1.250 57 H CB -0.907 28.918 29.762 0.105 0.000 1.373 57 H HN 0.418 nan 8.280 nan 0.000 0.580 58 c N 1.208 119.607 118.600 -0.335 0.000 2.422 58 c HA 0.086 4.658 4.570 0.003 0.000 0.286 58 c C 1.978 176.111 174.090 0.072 0.000 1.412 58 c CA 0.921 57.202 56.329 -0.081 0.000 1.786 58 c CB -1.408 41.086 42.510 -0.027 0.000 1.835 58 c HN 0.915 nan 8.230 nan 0.000 0.533 59 G N 1.074 109.884 108.800 0.016 0.000 2.356 59 G HA2 -0.216 3.746 3.960 0.003 0.000 0.296 59 G HA3 -0.216 3.746 3.960 0.003 0.000 0.296 59 G C 0.035 174.933 174.900 -0.003 0.000 1.022 59 G CA 0.338 45.441 45.100 0.005 0.000 0.961 59 G HN 0.435 nan 8.290 nan 0.000 0.510 60 V N 0.779 120.737 119.914 0.074 0.000 2.740 60 V HA 0.560 4.682 4.120 0.003 0.000 0.303 60 V C 1.236 177.355 176.094 0.041 0.000 1.054 60 V CA 0.696 63.072 62.300 0.126 0.000 1.106 60 V CB 1.120 33.044 31.823 0.168 0.000 0.957 60 V HN 0.877 nan 8.190 nan 0.000 0.486 61 T N -0.271 114.301 114.554 0.031 0.000 2.883 61 T HA 0.331 4.683 4.350 0.003 0.000 0.284 61 T C 1.024 175.731 174.700 0.011 0.000 1.041 61 T CA 0.119 62.218 62.100 -0.001 0.000 1.007 61 T CB 1.487 70.341 68.868 -0.023 0.000 1.220 61 T HN 0.728 nan 8.240 nan 0.000 0.552 62 T N -1.759 112.789 114.554 -0.010 0.000 3.085 62 T HA 0.035 4.387 4.350 0.003 0.000 0.263 62 T C 1.681 176.380 174.700 -0.001 0.000 1.127 62 T CA 0.679 62.772 62.100 -0.013 0.000 1.103 62 T CB -0.667 68.182 68.868 -0.031 0.000 0.921 62 T HN 0.471 nan 8.240 nan 0.000 0.510 63 S N 1.308 117.010 115.700 0.002 0.000 2.527 63 S HA 0.096 4.568 4.470 0.003 0.000 0.222 63 S C 0.440 175.060 174.600 0.032 0.000 0.985 63 S CA -0.104 58.100 58.200 0.007 0.000 0.921 63 S CB -0.103 63.095 63.200 -0.005 0.000 0.772 63 S HN 0.575 nan 8.310 nan 0.000 0.529 64 D N 1.085 121.520 120.400 0.059 0.000 2.329 64 D HA 0.407 5.049 4.640 0.003 0.000 0.246 64 D C -0.459 175.892 176.300 0.085 0.000 1.111 64 D CA -0.110 53.965 54.000 0.126 0.000 0.941 64 D CB 1.618 42.566 40.800 0.248 0.000 1.169 64 D HN -0.074 nan 8.370 nan 0.000 0.441 65 V N 1.154 121.117 119.914 0.082 0.000 2.769 65 V HA 0.292 4.414 4.120 0.003 0.000 0.312 65 V C -0.537 175.557 176.094 -0.000 0.000 1.061 65 V CA -0.641 61.677 62.300 0.031 0.000 0.931 65 V CB 2.276 34.112 31.823 0.021 0.000 1.010 65 V HN 0.237 nan 8.190 nan 0.000 0.433 66 V N 6.022 125.934 119.914 -0.004 0.000 2.439 66 V HA 0.474 4.595 4.120 0.003 0.000 0.282 66 V C -0.321 175.767 176.094 -0.009 0.000 1.039 66 V CA -0.337 61.956 62.300 -0.011 0.000 0.913 66 V CB 1.783 33.614 31.823 0.014 0.000 0.983 66 V HN 0.600 nan 8.190 nan 0.000 0.460 67 V N 4.784 124.684 119.914 -0.023 0.000 2.407 67 V HA 0.779 4.901 4.120 0.003 0.000 0.291 67 V C 0.294 176.398 176.094 0.017 0.000 1.018 67 V CA -0.390 61.896 62.300 -0.024 0.000 0.842 67 V CB 1.428 33.200 31.823 -0.085 0.000 0.996 67 V HN 0.988 nan 8.190 nan 0.000 0.426 68 A N 3.230 126.076 122.820 0.044 0.000 2.322 68 A HA 0.826 5.147 4.320 0.003 0.000 0.327 68 A C 1.100 178.728 177.584 0.073 0.000 1.134 68 A CA -0.030 52.054 52.037 0.079 0.000 0.831 68 A CB 1.143 20.200 19.000 0.096 0.000 1.288 68 A HN 2.057 nan 8.150 nan 0.000 0.472 69 G N -0.286 108.564 108.800 0.083 0.000 2.179 69 G HA2 -0.202 3.760 3.960 0.003 0.000 0.257 69 G HA3 -0.202 3.760 3.960 0.003 0.000 0.257 69 G C 0.061 175.026 174.900 0.107 0.000 1.010 69 G CA 0.759 45.902 45.100 0.073 0.000 0.736 69 G HN 0.884 nan 8.290 nan 0.000 0.513 70 E N -1.571 118.722 120.200 0.156 0.000 2.242 70 E HA 0.674 5.025 4.350 0.003 0.000 0.275 70 E C 0.510 177.348 176.600 0.397 0.000 1.002 70 E CA -0.831 55.680 56.400 0.185 0.000 0.841 70 E CB 0.832 30.549 29.700 0.029 0.000 1.109 70 E HN 0.201 nan 8.360 nan 0.000 0.394 71 F N 1.864 121.942 119.950 0.214 0.000 2.268 71 F HA 0.213 4.741 4.527 0.002 0.000 0.262 71 F C 0.007 176.002 175.800 0.324 0.000 0.910 71 F CA -0.097 58.054 58.000 0.252 0.000 1.142 71 F CB 0.586 39.647 39.000 0.103 0.000 1.229 71 F HN 0.333 nan 8.300 nan 0.000 0.781 72 D N 1.359 121.750 120.400 -0.015 0.000 2.427 72 D HA 0.186 4.828 4.640 0.003 0.000 0.226 72 D C 0.316 176.568 176.300 -0.081 0.000 1.076 72 D CA -0.027 53.882 54.000 -0.152 0.000 0.849 72 D CB 1.422 42.221 40.800 -0.001 0.000 1.052 72 D HN 0.437 nan 8.370 nan 0.000 0.515 73 Q N 1.904 121.599 119.800 -0.175 0.000 2.500 73 Q HA -0.004 4.337 4.340 0.003 0.000 0.213 73 Q C 1.561 177.479 176.000 -0.136 0.000 0.974 73 Q CA 0.741 56.398 55.803 -0.243 0.000 0.918 73 Q CB 0.402 28.875 28.738 -0.441 0.000 0.980 73 Q HN 0.580 nan 8.270 nan 0.000 0.505 74 G N 0.402 109.150 108.800 -0.087 0.000 2.492 74 G HA2 -0.085 3.877 3.960 0.003 0.000 0.214 74 G HA3 -0.085 3.877 3.960 0.003 0.000 0.214 74 G C 0.636 175.523 174.900 -0.021 0.000 1.147 74 G CA -0.077 44.995 45.100 -0.047 0.000 0.809 74 G HN 0.235 nan 8.290 nan 0.000 0.533 75 S N 0.063 115.760 115.700 -0.005 0.000 2.576 75 S HA 0.348 4.820 4.470 0.003 0.000 0.276 75 S C 1.380 175.984 174.600 0.006 0.000 1.339 75 S CA 0.325 58.535 58.200 0.016 0.000 1.039 75 S CB 1.165 64.396 63.200 0.051 0.000 0.902 75 S HN 0.286 nan 8.310 nan 0.000 0.516 76 S N 1.729 117.435 115.700 0.011 0.000 2.559 76 S HA 0.088 4.560 4.470 0.003 0.000 0.226 76 S C 1.184 175.792 174.600 0.012 0.000 1.000 76 S CA 0.150 58.354 58.200 0.006 0.000 0.948 76 S CB 0.195 63.397 63.200 0.004 0.000 0.870 76 S HN 0.783 nan 8.310 nan 0.000 0.497 77 S N 0.752 116.464 115.700 0.020 0.000 2.540 77 S HA 0.249 4.721 4.470 0.003 0.000 0.218 77 S C 0.114 174.729 174.600 0.026 0.000 0.977 77 S CA -0.548 57.664 58.200 0.020 0.000 0.918 77 S CB -0.164 63.048 63.200 0.021 0.000 0.806 77 S HN 0.465 nan 8.310 nan 0.000 0.496 78 E N 1.823 122.044 120.200 0.034 0.000 2.349 78 E HA 0.210 4.561 4.350 0.003 0.000 0.265 78 E C -0.455 176.163 176.600 0.030 0.000 1.064 78 E CA -0.439 55.986 56.400 0.042 0.000 0.886 78 E CB 0.792 30.533 29.700 0.068 0.000 1.036 78 E HN 0.250 nan 8.360 nan 0.000 0.413 79 K N 4.590 125.008 120.400 0.029 0.000 2.180 79 K HA 0.166 4.488 4.320 0.003 0.000 0.250 79 K C -0.227 176.391 176.600 0.030 0.000 1.135 79 K CA -0.166 56.135 56.287 0.025 0.000 1.037 79 K CB -0.448 32.065 32.500 0.021 0.000 1.624 79 K HN 0.455 nan 8.250 nan 0.000 0.382 80 I N -0.692 119.894 120.570 0.026 0.000 2.783 80 I HA 0.310 4.481 4.170 0.003 0.000 0.312 80 I C -0.764 175.368 176.117 0.025 0.000 0.988 80 I CA -1.013 60.303 61.300 0.026 0.000 1.182 80 I CB 1.412 39.419 38.000 0.011 0.000 1.368 80 I HN 0.363 nan 8.210 nan 0.000 0.511 81 Q N 3.215 123.033 119.800 0.031 0.000 2.333 81 Q HA 0.436 4.777 4.340 0.003 0.000 0.268 81 Q C -1.339 174.674 176.000 0.022 0.000 1.007 81 Q CA -0.732 55.091 55.803 0.033 0.000 0.810 81 Q CB 2.343 31.114 28.738 0.054 0.000 1.264 81 Q HN 0.503 nan 8.270 nan 0.000 0.452 82 K N 3.318 123.727 120.400 0.014 0.000 2.292 82 K HA 0.407 4.729 4.320 0.003 0.000 0.270 82 K C -0.941 175.665 176.600 0.010 0.000 1.062 82 K CA -0.196 56.094 56.287 0.006 0.000 0.916 82 K CB 0.775 33.275 32.500 -0.000 0.000 1.166 82 K HN 0.386 nan 8.250 nan 0.000 0.458 83 L N 3.390 124.620 121.223 0.012 0.000 2.307 83 L HA 0.413 4.755 4.340 0.003 0.000 0.284 83 L C 0.187 177.058 176.870 0.001 0.000 1.023 83 L CA -0.929 53.916 54.840 0.009 0.000 0.810 83 L CB 1.164 43.236 42.059 0.021 0.000 1.231 83 L HN 0.338 nan 8.230 nan 0.000 0.423 84 K N 3.039 123.435 120.400 -0.006 0.000 2.168 84 K HA 0.487 4.809 4.320 0.003 0.000 0.258 84 K C -0.572 176.014 176.600 -0.023 0.000 1.010 84 K CA -0.400 55.880 56.287 -0.011 0.000 0.929 84 K CB 1.322 33.813 32.500 -0.014 0.000 0.998 84 K HN 0.455 nan 8.250 nan 0.000 0.479 85 I N 1.809 122.366 120.570 -0.021 0.000 2.336 85 I HA 0.086 4.258 4.170 0.003 0.000 0.292 85 I C 0.899 176.984 176.117 -0.052 0.000 0.991 85 I CA -0.131 61.148 61.300 -0.036 0.000 1.227 85 I CB 1.742 39.734 38.000 -0.012 0.000 1.366 85 I HN 0.761 nan 8.210 nan 0.000 0.466 86 A N 6.884 129.656 122.820 -0.080 0.000 1.911 86 A HA 0.128 4.450 4.320 0.003 0.000 0.212 86 A C 0.629 178.159 177.584 -0.090 0.000 1.189 86 A CA 0.900 52.889 52.037 -0.081 0.000 0.639 86 A CB 0.187 19.130 19.000 -0.095 0.000 0.839 86 A HN 0.751 nan 8.150 nan 0.000 0.449 87 K N -1.376 118.959 120.400 -0.108 0.000 2.551 87 K HA 0.621 4.943 4.320 0.003 0.000 0.269 87 K C -1.826 174.679 176.600 -0.158 0.000 0.949 87 K CA -0.773 55.406 56.287 -0.181 0.000 0.849 87 K CB 2.008 34.345 32.500 -0.270 0.000 1.411 87 K HN -0.144 nan 8.250 nan 0.000 0.432 88 V N 2.208 121.975 119.914 -0.246 0.000 2.357 88 V HA 0.402 4.524 4.120 0.003 0.000 0.284 88 V C -1.249 174.701 176.094 -0.239 0.000 1.018 88 V CA -0.595 61.633 62.300 -0.120 0.000 0.841 88 V CB 0.332 32.117 31.823 -0.064 0.000 0.991 88 V HN 0.621 nan 8.190 nan 0.000 0.437 89 F N 3.935 123.944 119.950 0.097 0.000 2.307 89 F HA 0.431 4.959 4.527 0.002 0.000 0.369 89 F C 0.525 176.371 175.800 0.077 0.000 1.076 89 F CA -0.516 57.551 58.000 0.112 0.000 1.149 89 F CB 1.076 40.187 39.000 0.185 0.000 1.410 89 F HN 0.333 nan 8.300 nan 0.000 0.481 90 K N 2.787 123.291 120.400 0.173 0.000 2.276 90 K HA 0.107 4.429 4.320 0.003 0.000 0.283 90 K C 0.233 176.923 176.600 0.151 0.000 1.044 90 K CA -0.567 55.788 56.287 0.113 0.000 0.944 90 K CB 0.551 33.098 32.500 0.078 0.000 1.012 90 K HN 0.428 nan 8.250 nan 0.000 0.472 91 N N 2.309 121.085 118.700 0.127 0.000 2.447 91 N HA -0.088 4.654 4.740 0.003 0.000 0.263 91 N C 0.642 176.250 175.510 0.164 0.000 1.226 91 N CA 0.439 53.570 53.050 0.135 0.000 0.906 91 N CB 0.960 39.514 38.487 0.110 0.000 1.060 91 N HN 0.677 nan 8.380 nan 0.000 0.468 92 S N 3.543 119.323 115.700 0.133 0.000 2.500 92 S HA -0.037 4.435 4.470 0.003 0.000 0.239 92 S C 1.204 175.870 174.600 0.111 0.000 0.989 92 S CA 0.632 58.904 58.200 0.119 0.000 0.951 92 S CB 0.060 63.314 63.200 0.090 0.000 0.759 92 S HN 0.529 nan 8.310 nan 0.000 0.523 93 K N 0.445 120.914 120.400 0.116 0.000 2.418 93 K HA 0.116 4.438 4.320 0.003 0.000 0.195 93 K C 0.096 176.769 176.600 0.122 0.000 1.035 93 K CA -0.117 56.226 56.287 0.094 0.000 1.003 93 K CB -0.354 32.192 32.500 0.078 0.000 0.793 93 K HN 0.603 nan 8.250 nan 0.000 0.494 94 Y N 3.186 123.512 120.300 0.043 0.000 2.729 94 Y HA -0.065 4.487 4.550 0.003 0.000 0.331 94 Y C 0.019 175.943 175.900 0.040 0.000 1.208 94 Y CA -0.527 57.602 58.100 0.048 0.000 1.521 94 Y CB -0.007 38.489 38.460 0.060 0.000 1.233 94 Y HN -0.073 nan 8.280 nan 0.000 0.539 95 N N 3.995 122.400 118.700 -0.492 0.000 2.564 95 N HA 0.060 4.802 4.740 0.003 0.000 0.248 95 N C 0.343 175.400 175.510 -0.755 0.000 0.986 95 N CA 0.260 53.028 53.050 -0.471 0.000 0.921 95 N CB 0.991 39.361 38.487 -0.196 0.000 1.136 95 N HN 0.726 nan 8.380 nan 0.000 0.509 96 S N 2.889 118.051 115.700 -0.896 0.000 2.469 96 S HA -0.111 4.361 4.470 0.003 0.000 0.238 96 S C 1.648 176.113 174.600 -0.226 0.000 0.998 96 S CA 0.517 58.365 58.200 -0.587 0.000 0.957 96 S CB -0.066 62.987 63.200 -0.244 0.000 0.764 96 S HN 0.431 nan 8.310 nan 0.000 0.514 97 L N 2.082 123.188 121.223 -0.196 0.000 2.095 97 L HA 0.062 4.404 4.340 0.003 0.000 0.204 97 L C 2.878 179.698 176.870 -0.083 0.000 1.080 97 L CA 1.859 56.637 54.840 -0.103 0.000 0.759 97 L CB -0.918 41.090 42.059 -0.084 0.000 0.914 97 L HN 0.661 nan 8.230 nan 0.000 0.439 98 T N -4.365 110.128 114.554 -0.102 0.000 3.023 98 T HA 0.223 4.575 4.350 0.003 0.000 0.253 98 T C 1.001 175.678 174.700 -0.038 0.000 1.038 98 T CA -0.120 61.944 62.100 -0.060 0.000 0.962 98 T CB -0.116 68.723 68.868 -0.048 0.000 1.018 98 T HN 0.163 nan 8.240 nan 0.000 0.521 99 I N 0.621 121.156 120.570 -0.058 0.000 6.133 99 I HA -0.237 3.935 4.170 0.003 0.000 0.126 99 I C 0.005 176.195 176.117 0.121 0.000 1.819 99 I CA 0.081 61.424 61.300 0.072 0.000 2.061 99 I CB -2.477 35.562 38.000 0.066 0.000 3.437 99 I HN 0.333 nan 8.210 nan 0.000 0.177 100 N N 2.111 120.840 118.700 0.048 0.000 2.509 100 N HA 0.342 5.084 4.740 0.003 0.000 0.287 100 N C 0.359 175.976 175.510 0.179 0.000 1.121 100 N CA 0.168 53.269 53.050 0.084 0.000 0.977 100 N CB 0.548 39.053 38.487 0.030 0.000 1.167 100 N HN 0.281 nan 8.380 nan 0.000 0.476 101 N N 0.291 119.087 118.700 0.159 0.000 2.738 101 N HA -0.216 4.525 4.740 0.003 0.000 0.249 101 N C -1.518 174.148 175.510 0.261 0.000 1.047 101 N CA 0.449 53.602 53.050 0.172 0.000 0.707 101 N CB -0.933 37.645 38.487 0.151 0.000 0.937 101 N HN 0.569 nan 8.380 nan 0.000 0.545 102 D N 1.195 121.737 120.400 0.236 0.000 2.600 102 D HA 0.271 4.913 4.640 0.003 0.000 0.226 102 D C -0.359 175.938 176.300 -0.005 0.000 1.119 102 D CA 0.265 54.348 54.000 0.137 0.000 1.051 102 D CB -0.021 40.913 40.800 0.223 0.000 1.106 102 D HN 0.478 nan 8.370 nan 0.000 0.491 103 I N 0.851 121.390 120.570 -0.052 0.000 2.722 103 I HA 0.370 4.542 4.170 0.003 0.000 0.295 103 I C -1.241 174.848 176.117 -0.046 0.000 1.161 103 I CA -0.382 60.897 61.300 -0.035 0.000 1.032 103 I CB 2.186 40.193 38.000 0.011 0.000 1.244 103 I HN -0.079 nan 8.210 nan 0.000 0.421 104 T N 7.227 121.771 114.554 -0.017 0.000 2.916 104 T HA 0.536 4.888 4.350 0.003 0.000 0.298 104 T C -0.789 173.981 174.700 0.117 0.000 1.031 104 T CA -0.444 61.681 62.100 0.041 0.000 0.993 104 T CB 1.774 70.644 68.868 0.003 0.000 1.045 104 T HN 0.345 nan 8.240 nan 0.000 0.454 105 L N 3.220 124.577 121.223 0.223 0.000 2.325 105 L HA 0.627 4.969 4.340 0.003 0.000 0.278 105 L C -0.737 176.379 176.870 0.411 0.000 1.023 105 L CA -0.941 54.102 54.840 0.337 0.000 0.811 105 L CB 1.243 43.522 42.059 0.366 0.000 1.249 105 L HN 0.358 nan 8.230 nan 0.000 0.431 106 L N 3.687 125.117 121.223 0.345 0.000 2.319 106 L HA 0.449 4.791 4.340 0.003 0.000 0.281 106 L C -0.339 176.541 176.870 0.016 0.000 1.005 106 L CA -0.564 54.386 54.840 0.183 0.000 0.828 106 L CB 1.830 43.951 42.059 0.103 0.000 1.227 106 L HN 0.521 nan 8.230 nan 0.000 0.415 107 K N 4.696 124.988 120.400 -0.179 0.000 2.253 107 K HA 0.519 4.841 4.320 0.003 0.000 0.277 107 K C -0.769 175.615 176.600 -0.360 0.000 1.053 107 K CA -0.532 55.327 56.287 -0.712 0.000 0.892 107 K CB 0.895 32.851 32.500 -0.906 0.000 1.102 107 K HN 0.525 nan 8.250 nan 0.000 0.469 108 L N 3.592 124.612 121.223 -0.338 0.000 2.397 108 L HA 0.088 4.430 4.340 0.003 0.000 0.271 108 L C 1.268 178.047 176.870 -0.153 0.000 1.148 108 L CA -0.285 54.450 54.840 -0.175 0.000 0.825 108 L CB 1.494 43.483 42.059 -0.117 0.000 1.117 108 L HN 0.839 nan 8.230 nan 0.000 0.456 109 S N -0.059 115.586 115.700 -0.091 0.000 2.371 109 S HA -0.057 4.415 4.470 0.003 0.000 0.224 109 S C 0.716 175.283 174.600 -0.056 0.000 1.029 109 S CA 1.066 59.225 58.200 -0.068 0.000 0.978 109 S CB -0.151 63.022 63.200 -0.046 0.000 0.833 109 S HN 0.851 nan 8.310 nan 0.000 0.466 110 T N 0.350 114.877 114.554 -0.044 0.000 2.829 110 T HA 0.789 5.141 4.350 0.003 0.000 0.280 110 T C -0.421 174.261 174.700 -0.030 0.000 0.999 110 T CA -0.890 61.192 62.100 -0.031 0.000 0.983 110 T CB 1.788 70.647 68.868 -0.014 0.000 0.968 110 T HN 0.234 nan 8.240 nan 0.000 0.446 111 A N 2.357 125.157 122.820 -0.033 0.000 2.462 111 A HA 0.671 4.993 4.320 0.003 0.000 0.243 111 A C 0.927 178.513 177.584 0.004 0.000 1.076 111 A CA -0.378 51.639 52.037 -0.033 0.000 0.773 111 A CB -0.522 18.444 19.000 -0.057 0.000 1.010 111 A HN 1.446 nan 8.150 nan 0.000 0.493 112 A N 1.370 124.217 122.820 0.045 0.000 2.406 112 A HA 0.569 4.890 4.320 0.003 0.000 0.243 112 A C 0.807 178.465 177.584 0.124 0.000 1.082 112 A CA 0.448 52.565 52.037 0.134 0.000 0.786 112 A CB -0.198 18.974 19.000 0.287 0.000 1.029 112 A HN 1.985 nan 8.150 nan 0.000 0.495 113 S N 1.052 116.859 115.700 0.178 0.000 2.438 113 S HA 0.610 5.082 4.470 0.003 0.000 0.316 113 S C -0.276 174.536 174.600 0.353 0.000 1.084 113 S CA -0.579 57.720 58.200 0.165 0.000 1.107 113 S CB -0.004 63.256 63.200 0.101 0.000 0.981 113 S HN 0.405 nan 8.310 nan 0.000 0.466 114 F N 3.084 123.061 119.950 0.045 0.000 2.484 114 F HA 0.473 5.001 4.527 0.002 0.000 0.360 114 F C 1.297 177.119 175.800 0.037 0.000 1.101 114 F CA -0.575 57.455 58.000 0.051 0.000 1.251 114 F CB 0.928 39.964 39.000 0.060 0.000 1.132 114 F HN 0.671 nan 8.300 nan 0.000 0.570 115 S N 2.088 117.880 115.700 0.154 0.000 2.973 115 S HA 0.268 4.740 4.470 0.003 0.000 0.317 115 S C 0.619 175.226 174.600 0.011 0.000 1.196 115 S CA -0.688 57.557 58.200 0.075 0.000 0.894 115 S CB 1.473 64.706 63.200 0.055 0.000 1.292 115 S HN 0.541 nan 8.310 nan 0.000 0.614 116 Q N 0.308 120.104 119.800 -0.007 0.000 2.224 116 Q HA -0.061 4.280 4.340 0.003 0.000 0.203 116 Q C 1.489 177.441 176.000 -0.079 0.000 0.970 116 Q CA 1.954 57.732 55.803 -0.042 0.000 0.865 116 Q CB -0.368 28.344 28.738 -0.043 0.000 0.922 116 Q HN 0.910 nan 8.270 nan 0.000 0.445 117 T N -3.648 110.866 114.554 -0.067 0.000 3.054 117 T HA 0.312 4.663 4.350 0.003 0.000 0.255 117 T C -0.072 174.572 174.700 -0.093 0.000 1.035 117 T CA -0.359 61.689 62.100 -0.086 0.000 0.941 117 T CB 0.775 69.613 68.868 -0.049 0.000 1.026 117 T HN -0.046 nan 8.240 nan 0.000 0.533 118 V N 2.272 122.119 119.914 -0.112 0.000 2.567 118 V HA 0.733 4.855 4.120 0.003 0.000 0.298 118 V C -0.632 175.148 176.094 -0.523 0.000 1.047 118 V CA -0.578 61.613 62.300 -0.181 0.000 0.880 118 V CB 1.482 33.292 31.823 -0.022 0.000 1.009 118 V HN 0.669 nan 8.190 nan 0.000 0.429 119 S N 3.004 118.285 115.700 -0.697 0.000 2.643 119 S HA 0.940 5.411 4.470 0.003 0.000 0.270 119 S C -0.554 173.782 174.600 -0.441 0.000 1.166 119 S CA -0.356 57.224 58.200 -1.033 0.000 0.815 119 S CB 1.903 64.882 63.200 -0.368 0.000 1.139 119 S HN 1.465 nan 8.310 nan 0.000 0.472 120 A N 0.389 123.085 122.820 -0.206 0.000 2.293 120 A HA 0.808 5.130 4.320 0.003 0.000 0.302 120 A C 0.007 177.637 177.584 0.076 0.000 1.119 120 A CA -0.740 51.376 52.037 0.132 0.000 0.823 120 A CB 0.975 20.148 19.000 0.288 0.000 1.097 120 A HN 1.424 nan 8.150 nan 0.000 0.491 121 V N 1.342 121.162 119.914 -0.157 0.000 2.863 121 V HA 0.396 4.517 4.120 0.003 0.000 0.307 121 V C 0.190 176.078 176.094 -0.343 0.000 1.061 121 V CA -0.620 61.243 62.300 -0.728 0.000 1.024 121 V CB 1.156 32.180 31.823 -1.332 0.000 1.049 121 V HN 1.022 nan 8.190 nan 0.000 0.471 122 C N 5.461 124.565 119.300 -0.327 0.000 2.466 122 C HA 0.509 4.971 4.460 0.003 0.000 0.379 122 C C 0.183 175.084 174.990 -0.148 0.000 1.251 122 C CA -0.684 58.238 59.018 -0.161 0.000 2.263 122 C CB 0.027 27.701 27.740 -0.111 0.000 2.511 122 C HN 0.753 nan 8.230 nan 0.000 0.573 123 L N 4.548 125.720 121.223 -0.085 0.000 2.331 123 L HA 0.505 4.847 4.340 0.003 0.000 0.275 123 L C -1.547 175.315 176.870 -0.014 0.000 1.022 123 L CA -1.057 53.743 54.840 -0.066 0.000 0.812 123 L CB 1.236 43.259 42.059 -0.059 0.000 1.257 123 L HN 0.592 nan 8.230 nan 0.000 0.435 124 P HA 0.336 nan 4.420 nan 0.000 0.279 124 P C -1.035 176.299 177.300 0.058 0.000 1.276 124 P CA -0.550 62.613 63.100 0.106 0.000 0.801 124 P CB 1.185 33.035 31.700 0.250 0.000 1.127 125 S N -0.592 115.140 115.700 0.055 0.000 2.646 125 S HA 0.398 4.869 4.470 0.003 0.000 0.276 125 S C 1.444 176.062 174.600 0.030 0.000 1.222 125 S CA -0.107 58.105 58.200 0.020 0.000 1.014 125 S CB 1.211 64.412 63.200 0.000 0.000 0.991 125 S HN 0.621 nan 8.310 nan 0.000 0.533 126 A N 1.870 124.698 122.820 0.013 0.000 1.986 126 A HA -0.127 4.195 4.320 0.003 0.000 0.220 126 A C 2.076 179.669 177.584 0.015 0.000 1.171 126 A CA 1.979 54.026 52.037 0.017 0.000 0.640 126 A CB -1.003 18.000 19.000 0.005 0.000 0.811 126 A HN 0.882 nan 8.150 nan 0.000 0.451 127 S N -0.493 115.206 115.700 -0.002 0.000 2.603 127 S HA 0.050 4.522 4.470 0.003 0.000 0.220 127 S C -0.006 174.567 174.600 -0.046 0.000 0.967 127 S CA -0.114 58.074 58.200 -0.020 0.000 0.920 127 S CB -0.333 62.851 63.200 -0.028 0.000 0.773 127 S HN 0.408 nan 8.310 nan 0.000 0.529 128 D N 3.080 123.460 120.400 -0.033 0.000 2.458 128 D HA 0.255 4.897 4.640 0.003 0.000 0.243 128 D C -0.556 175.612 176.300 -0.219 0.000 1.146 128 D CA 0.549 54.471 54.000 -0.130 0.000 0.877 128 D CB 0.769 41.572 40.800 0.005 0.000 1.176 128 D HN 0.418 nan 8.370 nan 0.000 0.461 129 D N 1.380 121.504 120.400 -0.460 0.000 2.256 129 D HA 0.295 4.937 4.640 0.003 0.000 0.240 129 D C -1.282 174.558 176.300 -0.766 0.000 1.062 129 D CA -0.526 53.234 54.000 -0.399 0.000 0.832 129 D CB 0.335 40.995 40.800 -0.234 0.000 1.135 129 D HN 0.077 nan 8.370 nan 0.000 0.484 130 F N 2.886 122.831 119.950 -0.009 0.000 2.532 130 F HA 0.505 5.033 4.527 0.003 0.000 0.365 130 F C 0.530 176.327 175.800 -0.005 0.000 1.112 130 F CA -1.011 56.985 58.000 -0.007 0.000 1.082 130 F CB 1.298 40.291 39.000 -0.010 0.000 1.319 130 F HN 0.390 nan 8.300 nan 0.000 0.457 131 A N 1.899 124.771 122.820 0.086 0.000 2.445 131 A HA 0.676 4.997 4.320 0.003 0.000 0.242 131 A C 0.484 178.108 177.584 0.067 0.000 1.075 131 A CA -0.146 51.924 52.037 0.055 0.000 0.777 131 A CB 0.143 19.154 19.000 0.019 0.000 1.013 131 A HN 0.864 nan 8.150 nan 0.000 0.493 132 A N 0.672 123.519 122.820 0.046 0.000 2.498 132 A HA 0.490 4.812 4.320 0.003 0.000 0.239 132 A C 1.596 179.200 177.584 0.033 0.000 1.068 132 A CA 0.804 52.864 52.037 0.038 0.000 0.766 132 A CB -0.568 18.448 19.000 0.027 0.000 1.003 132 A HN 2.745 nan 8.150 nan 0.000 0.497 133 G N 1.315 110.133 108.800 0.031 0.000 2.213 133 G HA2 -0.207 3.754 3.960 0.003 0.000 0.236 133 G HA3 -0.207 3.754 3.960 0.003 0.000 0.236 133 G C 0.469 175.389 174.900 0.033 0.000 0.991 133 G CA 0.389 45.505 45.100 0.026 0.000 0.629 133 G HN 1.260 nan 8.290 nan 0.000 0.517 134 T N 2.556 117.138 114.554 0.047 0.000 2.888 134 T HA 0.460 4.812 4.350 0.003 0.000 0.301 134 T C 0.501 175.231 174.700 0.049 0.000 1.001 134 T CA 0.885 63.021 62.100 0.061 0.000 1.147 134 T CB 1.236 70.167 68.868 0.105 0.000 0.931 134 T HN 0.234 nan 8.240 nan 0.000 0.541 135 T N 3.993 118.574 114.554 0.046 0.000 2.749 135 T HA 0.379 4.730 4.350 0.003 0.000 0.295 135 T C 0.299 175.022 174.700 0.038 0.000 0.936 135 T CA -0.535 61.586 62.100 0.035 0.000 1.060 135 T CB -0.063 68.825 68.868 0.034 0.000 0.904 135 T HN 0.700 nan 8.240 nan 0.000 0.500 136 C N 2.770 122.079 119.300 0.015 0.000 2.803 136 C HA 0.881 5.342 4.460 0.003 0.000 0.389 136 C C -0.036 174.940 174.990 -0.025 0.000 1.433 136 C CA -0.643 58.373 59.018 -0.004 0.000 1.714 136 C CB 1.607 29.322 27.740 -0.041 0.000 2.106 136 C HN 0.597 nan 8.230 nan 0.000 0.480 137 V N 0.351 120.226 119.914 -0.065 0.000 2.841 137 V HA 0.684 4.806 4.120 0.003 0.000 0.310 137 V C -0.278 175.685 176.094 -0.218 0.000 1.090 137 V CA -0.110 62.107 62.300 -0.137 0.000 0.930 137 V CB 2.057 33.788 31.823 -0.154 0.000 1.014 137 V HN 0.973 nan 8.190 nan 0.000 0.425 138 T N 2.480 116.894 114.554 -0.234 0.000 2.908 138 T HA 0.819 5.171 4.350 0.003 0.000 0.290 138 T C -0.508 173.987 174.700 -0.341 0.000 1.034 138 T CA -0.038 61.917 62.100 -0.240 0.000 1.010 138 T CB 1.598 70.380 68.868 -0.144 0.000 1.068 138 T HN 1.051 nan 8.240 nan 0.000 0.481 139 T N 0.130 114.466 114.554 -0.362 0.000 2.903 139 T HA 0.902 5.254 4.350 0.003 0.000 0.299 139 T C -0.081 174.424 174.700 -0.324 0.000 1.093 139 T CA -0.305 61.533 62.100 -0.436 0.000 1.002 139 T CB 1.627 70.073 68.868 -0.704 0.000 1.127 139 T HN 1.199 nan 8.240 nan 0.000 0.488 140 G N -0.213 108.336 108.800 -0.418 0.000 2.320 140 G HA2 0.364 4.326 3.960 0.003 0.000 0.297 140 G HA3 0.364 4.326 3.960 0.003 0.000 0.297 140 G C -1.374 173.244 174.900 -0.471 0.000 1.344 140 G CA -0.854 44.025 45.100 -0.368 0.000 0.851 140 G HN 0.696 nan 8.290 nan 0.000 0.567 141 W N 1.271 122.443 121.300 -0.214 0.000 3.015 141 W HA 0.424 5.085 4.660 0.002 0.000 0.429 141 W C 1.000 177.390 176.519 -0.216 0.000 0.976 141 W CA -0.235 56.903 57.345 -0.346 0.000 2.086 141 W CB 0.943 29.979 29.460 -0.706 0.000 1.125 141 W HN 0.809 nan 8.180 nan 0.000 0.721 142 G N 0.796 109.652 108.800 0.094 0.000 2.634 142 G HA2 0.358 4.320 3.960 0.003 0.000 0.255 142 G HA3 0.358 4.320 3.960 0.003 0.000 0.255 142 G C 0.054 174.998 174.900 0.075 0.000 1.205 142 G CA -0.708 44.465 45.100 0.122 0.000 0.884 142 G HN -0.004 nan 8.290 nan 0.000 0.549 143 L N 0.002 121.283 121.223 0.096 0.000 2.573 143 L HA 0.001 4.343 4.340 0.003 0.000 0.290 143 L C 2.052 178.958 176.870 0.059 0.000 1.247 143 L CA 0.567 55.457 54.840 0.083 0.000 0.876 143 L CB 0.544 42.674 42.059 0.119 0.000 1.123 143 L HN 0.817 nan 8.230 nan 0.000 0.505 144 T N -0.675 113.904 114.554 0.041 0.000 3.044 144 T HA 0.184 4.536 4.350 0.003 0.000 0.250 144 T C 0.355 175.080 174.700 0.041 0.000 1.081 144 T CA -0.299 61.816 62.100 0.025 0.000 1.040 144 T CB 0.153 69.025 68.868 0.007 0.000 0.962 144 T HN 0.675 nan 8.240 nan 0.000 0.506 145 R N -0.466 120.069 120.500 0.058 0.000 2.536 145 R HA 0.599 4.940 4.340 0.003 0.000 0.269 145 R C -1.615 174.742 176.300 0.094 0.000 1.113 145 R CA -0.988 55.156 56.100 0.072 0.000 0.948 145 R CB 0.314 30.638 30.300 0.040 0.000 1.237 145 R HN 0.172 nan 8.270 nan 0.000 0.441 146 Y N 0.000 120.313 120.300 0.022 0.000 2.660 146 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 146 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 146 Y CB 0.000 38.475 38.460 0.024 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758