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 3hm0_1_B DATA FIRST_RESID 14 DATA SEQUENCE AFHDFQARVY VADTDFSGVV YHARYLEFFE RGRSEFLRDT GXXXXLLASG DATA SEQUENCE VEGEKLFFVV RHMEINFSRP AQIDNLLTIK TRISRLQGAR FFMEQYILHG DATA SEQUENCE ESMLVTAKVE IALINEEGKP RRLPKE 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.582 177.584 -0.004 0.000 1.274 14 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 14 A CB 0.000 19.034 19.000 0.056 0.000 0.831 15 F N 1.963 122.023 119.950 0.183 0.000 2.427 15 F HA 0.337 4.864 4.527 0.000 0.000 0.352 15 F C 1.286 177.249 175.800 0.273 0.000 1.100 15 F CA 0.620 58.775 58.000 0.259 0.000 1.191 15 F CB 0.664 39.794 39.000 0.216 0.000 1.128 15 F HN 0.428 nan 8.300 nan 0.000 0.533 16 H N 2.514 121.821 119.070 0.394 0.000 2.683 16 H HA 0.105 4.661 4.556 -0.000 0.000 0.339 16 H C -0.825 174.702 175.328 0.332 0.000 1.081 16 H CA -0.294 55.947 56.048 0.322 0.000 1.432 16 H CB 0.939 30.913 29.762 0.353 0.000 1.462 16 H HN 0.495 nan 8.280 nan 0.000 0.557 17 D N 2.252 122.852 120.400 0.334 0.000 2.192 17 D HA 0.287 4.927 4.640 0.000 0.000 0.246 17 D C -0.864 175.658 176.300 0.370 0.000 1.042 17 D CA -0.172 54.003 54.000 0.291 0.000 0.847 17 D CB 1.359 42.261 40.800 0.171 0.000 1.186 17 D HN 0.283 nan 8.370 nan 0.000 0.461 18 F N 0.986 121.036 119.950 0.167 0.000 2.615 18 F HA 0.276 4.803 4.527 0.000 0.000 0.312 18 F C -1.170 174.697 175.800 0.112 0.000 1.119 18 F CA -0.535 57.552 58.000 0.145 0.000 0.979 18 F CB 1.488 40.595 39.000 0.178 0.000 1.266 18 F HN 0.127 nan 8.300 nan 0.000 0.444 19 Q N 3.523 122.897 119.800 -0.710 0.000 2.257 19 Q HA 0.891 5.231 4.340 0.000 0.000 0.262 19 Q C -1.367 174.324 176.000 -0.514 0.000 0.997 19 Q CA -1.374 54.160 55.803 -0.450 0.000 0.873 19 Q CB 2.392 30.957 28.738 -0.288 0.000 1.312 19 Q HN 0.769 nan 8.270 nan 0.000 0.450 20 A N 1.696 124.369 122.820 -0.244 0.000 2.488 20 A HA 0.553 4.873 4.320 0.000 0.000 0.295 20 A C -1.381 176.098 177.584 -0.175 0.000 1.045 20 A CA -0.716 51.260 52.037 -0.102 0.000 0.703 20 A CB 1.497 20.550 19.000 0.088 0.000 1.271 20 A HN 0.625 nan 8.150 nan 0.000 0.400 21 R N 1.396 121.834 120.500 -0.103 0.000 2.390 21 R HA 0.493 4.833 4.340 0.000 0.000 0.291 21 R C -0.755 175.317 176.300 -0.381 0.000 1.070 21 R CA -0.094 55.808 56.100 -0.330 0.000 1.014 21 R CB 0.650 30.640 30.300 -0.517 0.000 1.007 21 R HN 0.506 nan 8.270 nan 0.000 0.466 22 V N 6.895 126.577 119.914 -0.386 0.000 2.439 22 V HA 0.167 4.287 4.120 0.000 0.000 0.271 22 V C -0.342 175.576 176.094 -0.294 0.000 1.040 22 V CA 0.205 62.378 62.300 -0.213 0.000 1.002 22 V CB -0.249 31.469 31.823 -0.176 0.000 1.000 22 V HN 0.635 nan 8.190 nan 0.000 0.477 23 Y N 2.552 122.908 120.300 0.093 0.000 2.654 23 Y HA 0.403 4.953 4.550 -0.000 0.000 0.327 23 Y C 1.308 177.231 175.900 0.039 0.000 1.122 23 Y CA -0.783 57.349 58.100 0.053 0.000 1.227 23 Y CB 0.952 39.444 38.460 0.053 0.000 1.370 23 Y HN 0.244 nan 8.280 nan 0.000 0.528 24 V N 0.442 120.488 119.914 0.220 0.000 2.282 24 V HA -0.369 3.751 4.120 0.000 0.000 0.249 24 V C 2.170 178.316 176.094 0.087 0.000 1.057 24 V CA 2.463 64.831 62.300 0.113 0.000 1.032 24 V CB -1.439 30.433 31.823 0.082 0.000 0.645 24 V HN 0.948 nan 8.190 nan 0.000 0.447 25 A N -0.337 122.537 122.820 0.089 0.000 2.084 25 A HA -0.264 4.056 4.320 0.000 0.000 0.221 25 A C 1.886 179.494 177.584 0.040 0.000 1.161 25 A CA 2.018 54.079 52.037 0.041 0.000 0.653 25 A CB -0.513 18.498 19.000 0.018 0.000 0.802 25 A HN 0.624 nan 8.150 nan 0.000 0.457 26 D N -0.592 119.863 120.400 0.091 0.000 2.333 26 D HA 0.007 4.647 4.640 0.000 0.000 0.208 26 D C 1.255 177.596 176.300 0.068 0.000 0.984 26 D CA 1.184 55.231 54.000 0.079 0.000 0.873 26 D CB -0.117 40.792 40.800 0.183 0.000 0.935 26 D HN 0.616 nan 8.370 nan 0.000 0.521 27 T N -0.425 114.169 114.554 0.067 0.000 2.862 27 T HA 0.422 4.772 4.350 0.000 0.000 0.276 27 T C -0.176 174.575 174.700 0.084 0.000 0.974 27 T CA -0.781 61.363 62.100 0.073 0.000 0.966 27 T CB 2.151 71.053 68.868 0.058 0.000 1.072 27 T HN -0.037 nan 8.240 nan 0.000 0.538 28 D N -1.302 119.174 120.400 0.127 0.000 2.636 28 D HA 0.249 4.889 4.640 0.000 0.000 0.275 28 D C 0.748 177.192 176.300 0.241 0.000 1.130 28 D CA -1.287 52.816 54.000 0.171 0.000 1.031 28 D CB 0.118 41.072 40.800 0.257 0.000 1.451 28 D HN 0.586 nan 8.370 nan 0.000 0.505 29 F N -0.350 119.601 119.950 0.001 0.000 2.449 29 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 29 F C 1.388 177.197 175.800 0.015 0.000 1.092 29 F CA 0.808 58.810 58.000 0.003 0.000 1.446 29 F CB -0.234 38.762 39.000 -0.006 0.000 1.084 29 F HN 0.213 nan 8.300 nan 0.000 0.567 30 S N -0.383 115.126 115.700 -0.318 0.000 2.593 30 S HA 0.397 4.867 4.470 0.000 0.000 0.217 30 S C 1.659 176.172 174.600 -0.144 0.000 0.966 30 S CA 0.240 58.209 58.200 -0.384 0.000 0.914 30 S CB -0.131 62.893 63.200 -0.294 0.000 0.776 30 S HN 0.939 nan 8.310 nan 0.000 0.523 31 G N 0.392 109.159 108.800 -0.054 0.000 2.195 31 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 31 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 31 G C 0.197 175.100 174.900 0.004 0.000 0.984 31 G CA 0.228 45.315 45.100 -0.021 0.000 0.633 31 G HN 1.554 nan 8.290 nan 0.000 0.525 32 V N -1.672 118.258 119.914 0.026 0.000 3.093 32 V HA 0.870 4.990 4.120 0.000 0.000 0.320 32 V C 1.205 177.340 176.094 0.067 0.000 1.093 32 V CA -1.068 61.260 62.300 0.047 0.000 1.016 32 V CB 1.698 33.561 31.823 0.067 0.000 1.096 32 V HN 0.634 nan 8.190 nan 0.000 0.452 33 V N 2.126 122.067 119.914 0.046 0.000 2.644 33 V HA -0.036 4.084 4.120 0.000 0.000 0.305 33 V C 0.139 176.241 176.094 0.012 0.000 1.053 33 V CA 0.360 62.644 62.300 -0.027 0.000 1.186 33 V CB -0.529 31.160 31.823 -0.222 0.000 0.895 33 V HN 0.862 nan 8.190 nan 0.000 0.490 34 Y N 6.443 126.685 120.300 -0.096 0.000 2.511 34 Y HA 0.060 4.610 4.550 -0.000 0.000 0.332 34 Y C 1.844 177.683 175.900 -0.100 0.000 1.177 34 Y CA -0.369 57.703 58.100 -0.047 0.000 1.422 34 Y CB 0.418 38.841 38.460 -0.062 0.000 1.271 34 Y HN 0.823 nan 8.280 nan 0.000 0.550 35 H N 4.018 122.683 119.070 -0.675 0.000 2.387 35 H HA -0.138 4.418 4.556 0.000 0.000 0.299 35 H C 1.604 176.799 175.328 -0.222 0.000 1.090 35 H CA 1.510 57.311 56.048 -0.412 0.000 1.332 35 H CB -0.767 28.539 29.762 -0.759 0.000 1.386 35 H HN 0.684 nan 8.280 nan 0.000 0.516 36 A N 1.945 124.000 122.820 -1.275 0.000 2.067 36 A HA -0.085 4.235 4.320 0.000 0.000 0.219 36 A C 2.426 179.889 177.584 -0.203 0.000 1.158 36 A CA 0.753 52.427 52.037 -0.605 0.000 0.661 36 A CB -0.332 18.358 19.000 -0.517 0.000 0.801 36 A HN 0.251 nan 8.150 nan 0.000 0.452 37 R N -1.443 118.924 120.500 -0.221 0.000 2.235 37 R HA -0.061 4.279 4.340 0.000 0.000 0.213 37 R C 1.439 177.583 176.300 -0.260 0.000 1.059 37 R CA 0.825 56.784 56.100 -0.235 0.000 0.997 37 R CB -0.658 29.507 30.300 -0.225 0.000 0.884 37 R HN 0.699 nan 8.270 nan 0.000 0.462 38 Y N 0.658 120.976 120.300 0.031 0.000 2.274 38 Y HA -0.148 4.401 4.550 -0.000 0.000 0.290 38 Y C 2.093 177.946 175.900 -0.078 0.000 1.145 38 Y CA 0.737 58.856 58.100 0.032 0.000 1.203 38 Y CB -0.426 38.072 38.460 0.063 0.000 0.984 38 Y HN -0.109 nan 8.280 nan 0.000 0.533 39 L N 0.047 121.392 121.223 0.204 0.000 2.191 39 L HA -0.184 4.156 4.340 0.000 0.000 0.212 39 L C 2.092 179.040 176.870 0.129 0.000 1.103 39 L CA 1.520 56.507 54.840 0.245 0.000 0.769 39 L CB -0.740 41.430 42.059 0.184 0.000 0.908 39 L HN 0.267 nan 8.230 nan 0.000 0.438 40 E N -1.093 119.076 120.200 -0.052 0.000 2.028 40 E HA -0.177 4.173 4.350 0.000 0.000 0.190 40 E C 2.222 178.775 176.600 -0.078 0.000 0.984 40 E CA 1.104 57.417 56.400 -0.145 0.000 0.800 40 E CB -0.242 29.245 29.700 -0.354 0.000 0.758 40 E HN 0.342 nan 8.360 nan 0.000 0.448 41 F N 0.526 120.508 119.950 0.053 0.000 2.126 41 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 41 F C 2.196 178.078 175.800 0.137 0.000 1.096 41 F CA 0.920 58.960 58.000 0.066 0.000 1.255 41 F CB -0.778 38.212 39.000 -0.017 0.000 0.997 41 F HN -0.023 nan 8.300 nan 0.000 0.479 42 F N 0.701 120.842 119.950 0.317 0.000 2.120 42 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 42 F C 2.591 178.474 175.800 0.138 0.000 1.095 42 F CA 1.613 59.728 58.000 0.192 0.000 1.249 42 F CB -1.296 37.775 39.000 0.118 0.000 0.995 42 F HN 0.148 nan 8.300 nan 0.000 0.480 43 E N 0.414 120.797 120.200 0.306 0.000 2.077 43 E HA -0.218 4.132 4.350 0.000 0.000 0.193 43 E C 2.362 179.057 176.600 0.158 0.000 0.989 43 E CA 1.194 57.704 56.400 0.184 0.000 0.800 43 E CB -0.108 29.667 29.700 0.126 0.000 0.746 43 E HN 0.357 nan 8.360 nan 0.000 0.452 44 R N -0.026 120.587 120.500 0.189 0.000 2.091 44 R HA -0.119 4.221 4.340 0.000 0.000 0.238 44 R C 2.563 178.920 176.300 0.096 0.000 1.136 44 R CA 1.196 57.388 56.100 0.153 0.000 0.959 44 R CB -0.598 29.895 30.300 0.322 0.000 0.856 44 R HN 0.325 nan 8.270 nan 0.000 0.437 45 G N 1.170 110.119 108.800 0.249 0.000 2.446 45 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 45 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 45 G C 1.423 176.418 174.900 0.158 0.000 1.168 45 G CA 0.520 45.775 45.100 0.258 0.000 0.771 45 G HN 0.273 nan 8.290 nan 0.000 0.551 46 R N 0.384 120.956 120.500 0.120 0.000 2.075 46 R HA -0.005 4.335 4.340 0.000 0.000 0.232 46 R C 2.927 179.268 176.300 0.068 0.000 1.126 46 R CA 1.430 57.562 56.100 0.053 0.000 0.963 46 R CB -0.365 29.947 30.300 0.019 0.000 0.858 46 R HN 0.305 nan 8.270 nan 0.000 0.435 47 S N 0.789 116.514 115.700 0.042 0.000 2.428 47 S HA -0.054 4.416 4.470 0.000 0.000 0.230 47 S C 1.530 176.106 174.600 -0.040 0.000 1.014 47 S CA 0.899 59.112 58.200 0.022 0.000 0.957 47 S CB 0.035 63.247 63.200 0.020 0.000 0.784 47 S HN 0.275 nan 8.310 nan 0.000 0.499 48 E N 0.486 120.608 120.200 -0.131 0.000 2.230 48 E HA 0.085 4.435 4.350 0.000 0.000 0.192 48 E C 1.553 178.123 176.600 -0.050 0.000 0.987 48 E CA 0.167 56.429 56.400 -0.229 0.000 0.841 48 E CB -0.265 29.011 29.700 -0.707 0.000 0.783 48 E HN 0.594 nan 8.360 nan 0.000 0.481 49 F N 1.706 121.577 119.950 -0.133 0.000 2.075 49 F HA -0.193 4.334 4.527 0.001 0.000 0.297 49 F C 2.108 177.770 175.800 -0.231 0.000 1.113 49 F CA 1.238 59.099 58.000 -0.231 0.000 1.218 49 F CB -0.254 38.581 39.000 -0.275 0.000 0.984 49 F HN -0.100 nan 8.300 nan 0.000 0.472 50 L N 0.595 121.866 121.223 0.080 0.000 1.990 50 L HA -0.300 4.040 4.340 0.000 0.000 0.213 50 L C 2.735 179.545 176.870 -0.099 0.000 1.072 50 L CA 2.167 56.992 54.840 -0.025 0.000 0.755 50 L CB -0.856 41.236 42.059 0.055 0.000 0.889 50 L HN 0.178 nan 8.230 nan 0.000 0.432 51 R N 0.052 120.513 120.500 -0.064 0.000 2.127 51 R HA -0.217 4.123 4.340 0.000 0.000 0.238 51 R C 1.688 177.946 176.300 -0.071 0.000 1.134 51 R CA 2.036 58.105 56.100 -0.052 0.000 0.975 51 R CB -0.277 29.998 30.300 -0.041 0.000 0.865 51 R HN 0.307 nan 8.270 nan 0.000 0.447 52 D N -0.499 119.832 120.400 -0.115 0.000 2.264 52 D HA -0.094 4.546 4.640 0.000 0.000 0.208 52 D C 1.580 177.805 176.300 -0.125 0.000 0.966 52 D CA 1.706 55.657 54.000 -0.081 0.000 0.864 52 D CB 0.139 40.942 40.800 0.006 0.000 0.933 52 D HN 0.547 nan 8.370 nan 0.000 0.499 53 T N -3.209 111.209 114.554 -0.228 0.000 3.555 53 T HA 0.485 4.835 4.350 0.000 0.000 0.201 53 T C 1.024 175.663 174.700 -0.100 0.000 0.850 53 T CA 0.217 62.206 62.100 -0.185 0.000 1.646 53 T CB 0.086 68.785 68.868 -0.282 0.000 1.774 53 T HN 0.050 nan 8.240 nan 0.000 0.447 60 L N 1.028 122.160 121.223 -0.153 0.000 2.056 60 L HA 0.103 4.443 4.340 0.000 0.000 0.207 60 L C 3.051 179.707 176.870 -0.357 0.000 1.078 60 L CA 1.602 56.284 54.840 -0.263 0.000 0.749 60 L CB -0.517 41.322 42.059 -0.366 0.000 0.901 60 L HN 0.601 nan 8.230 nan 0.000 0.433 61 A N 0.202 122.815 122.820 -0.345 0.000 1.969 61 A HA -0.171 4.149 4.320 0.000 0.000 0.218 61 A C 2.528 179.990 177.584 -0.203 0.000 1.169 61 A CA 1.668 53.470 52.037 -0.392 0.000 0.635 61 A CB -0.561 18.334 19.000 -0.174 0.000 0.810 61 A HN 0.519 nan 8.150 nan 0.000 0.445 62 S N -1.950 113.672 115.700 -0.130 0.000 2.383 62 S HA 0.284 4.754 4.470 0.000 0.000 0.227 62 S C 1.572 176.135 174.600 -0.061 0.000 1.026 62 S CA 1.735 59.894 58.200 -0.069 0.000 0.981 62 S CB -0.225 62.945 63.200 -0.049 0.000 0.818 62 S HN 1.657 nan 8.310 nan 0.000 0.472 63 G N 0.048 108.799 108.800 -0.083 0.000 3.753 63 G HA2 -0.028 3.932 3.960 0.000 0.000 0.196 63 G HA3 -0.028 3.932 3.960 0.000 0.000 0.196 63 G C 0.512 175.375 174.900 -0.061 0.000 1.538 63 G CA -0.014 45.050 45.100 -0.061 0.000 1.040 63 G HN 1.245 nan 8.290 nan 0.000 0.427 64 V N 0.858 120.740 119.914 -0.053 0.000 0.690 64 V HA -0.384 3.736 4.120 0.000 0.000 0.092 64 V C 1.450 177.517 176.094 -0.044 0.000 0.782 64 V CA 3.672 65.941 62.300 -0.052 0.000 3.099 64 V CB -0.951 30.829 31.823 -0.071 0.000 0.190 64 V HN 1.095 nan 8.190 nan 0.000 0.089 65 E N 1.279 121.450 120.200 -0.049 0.000 2.335 65 E HA 0.445 4.795 4.350 0.000 0.000 0.191 65 E C 0.779 177.356 176.600 -0.037 0.000 1.150 65 E CA 1.077 57.454 56.400 -0.038 0.000 1.001 65 E CB -0.017 29.662 29.700 -0.037 0.000 1.127 65 E HN 1.415 nan 8.360 nan 0.000 0.462 66 G N 0.469 109.245 108.800 -0.039 0.000 2.699 66 G HA2 -0.205 3.755 3.960 0.000 0.000 0.198 66 G HA3 -0.205 3.755 3.960 0.000 0.000 0.198 66 G C -0.113 174.764 174.900 -0.037 0.000 1.033 66 G CA -0.118 44.963 45.100 -0.033 0.000 0.728 66 G HN 0.383 nan 8.290 nan 0.000 0.484 67 E N -0.251 119.917 120.200 -0.054 0.000 2.390 67 E HA 0.659 5.009 4.350 0.000 0.000 0.277 67 E C -0.431 176.103 176.600 -0.110 0.000 0.939 67 E CA -0.359 56.005 56.400 -0.059 0.000 0.769 67 E CB 1.140 30.815 29.700 -0.042 0.000 1.251 67 E HN 0.677 nan 8.360 nan 0.000 0.450 68 K N 2.859 123.190 120.400 -0.115 0.000 2.412 68 K HA 0.311 4.631 4.320 0.000 0.000 0.284 68 K C -0.483 175.894 176.600 -0.371 0.000 1.046 68 K CA 0.070 56.205 56.287 -0.254 0.000 0.999 68 K CB -0.357 32.055 32.500 -0.148 0.000 0.941 68 K HN 0.418 nan 8.250 nan 0.000 0.474 69 L N 1.946 122.838 121.223 -0.551 0.000 2.331 69 L HA 0.777 5.117 4.340 0.000 0.000 0.275 69 L C -0.652 175.679 176.870 -0.898 0.000 1.022 69 L CA -1.025 53.503 54.840 -0.519 0.000 0.812 69 L CB 1.532 43.386 42.059 -0.342 0.000 1.257 69 L HN 0.702 nan 8.230 nan 0.000 0.435 70 F N 0.412 120.240 119.950 -0.204 0.000 2.565 70 F HA 0.473 5.001 4.527 0.001 0.000 0.313 70 F C -0.217 175.438 175.800 -0.241 0.000 1.091 70 F CA -0.634 57.244 58.000 -0.203 0.000 0.915 70 F CB 1.452 40.405 39.000 -0.078 0.000 1.208 70 F HN 0.080 nan 8.300 nan 0.000 0.453 71 F N 2.083 122.135 119.950 0.170 0.000 2.484 71 F HA 0.458 4.984 4.527 -0.000 0.000 0.360 71 F C 0.269 176.106 175.800 0.062 0.000 1.101 71 F CA -0.564 57.486 58.000 0.082 0.000 1.251 71 F CB 0.786 39.835 39.000 0.081 0.000 1.132 71 F HN 0.164 nan 8.300 nan 0.000 0.570 72 V N 4.715 124.748 119.914 0.198 0.000 2.709 72 V HA 0.532 4.652 4.120 0.000 0.000 0.308 72 V C -1.163 174.925 176.094 -0.011 0.000 1.062 72 V CA -0.834 61.511 62.300 0.074 0.000 0.901 72 V CB 2.172 34.021 31.823 0.042 0.000 1.003 72 V HN 0.433 nan 8.190 nan 0.000 0.425 73 V N 8.638 128.539 119.914 -0.022 0.000 2.427 73 V HA 0.394 4.514 4.120 0.000 0.000 0.268 73 V C 1.242 177.303 176.094 -0.055 0.000 1.046 73 V CA -0.282 61.979 62.300 -0.065 0.000 0.970 73 V CB 0.854 32.652 31.823 -0.042 0.000 1.001 73 V HN 0.903 nan 8.190 nan 0.000 0.476 74 R N 2.021 122.474 120.500 -0.079 0.000 2.112 74 R HA 0.172 4.512 4.340 0.000 0.000 0.216 74 R C 0.395 176.731 176.300 0.060 0.000 1.080 74 R CA 0.600 56.685 56.100 -0.025 0.000 0.996 74 R CB -0.023 30.243 30.300 -0.056 0.000 0.902 74 R HN 0.824 nan 8.270 nan 0.000 0.449 75 H N -1.332 117.690 119.070 -0.081 0.000 3.029 75 H HA 0.508 5.064 4.556 -0.000 0.000 0.358 75 H C -1.557 173.742 175.328 -0.047 0.000 1.129 75 H CA -0.400 55.624 56.048 -0.040 0.000 1.230 75 H CB 1.493 31.250 29.762 -0.008 0.000 1.827 75 H HN -0.128 nan 8.280 nan 0.000 0.530 76 M N 3.134 122.487 119.600 -0.411 0.000 2.324 76 M HA 0.349 4.829 4.480 0.000 0.000 0.288 76 M C -1.667 174.471 176.300 -0.270 0.000 1.097 76 M CA -0.447 54.710 55.300 -0.238 0.000 0.928 76 M CB 2.050 34.561 32.600 -0.148 0.000 1.648 76 M HN 0.607 nan 8.290 nan 0.000 0.460 77 E N 4.757 124.871 120.200 -0.144 0.000 2.176 77 E HA 0.614 4.964 4.350 0.000 0.000 0.267 77 E C -1.752 174.757 176.600 -0.151 0.000 0.893 77 E CA -0.484 55.854 56.400 -0.103 0.000 0.761 77 E CB 1.753 31.435 29.700 -0.030 0.000 1.133 77 E HN 0.640 nan 8.360 nan 0.000 0.409 78 I N 2.983 123.461 120.570 -0.154 0.000 2.533 78 I HA 0.317 4.487 4.170 0.000 0.000 0.290 78 I C -0.443 175.459 176.117 -0.358 0.000 1.056 78 I CA -0.828 60.285 61.300 -0.310 0.000 1.057 78 I CB 1.846 39.602 38.000 -0.407 0.000 1.240 78 I HN 0.175 nan 8.210 nan 0.000 0.423 79 N N 5.955 124.432 118.700 -0.371 0.000 2.443 79 N HA 0.436 5.176 4.740 0.000 0.000 0.269 79 N C -1.418 173.908 175.510 -0.307 0.000 0.985 79 N CA -0.432 52.477 53.050 -0.235 0.000 0.921 79 N CB 1.811 40.249 38.487 -0.081 0.000 1.195 79 N HN 0.347 nan 8.380 nan 0.000 0.492 80 F N 1.086 121.028 119.950 -0.012 0.000 2.334 80 F HA 0.182 4.710 4.527 0.000 0.000 0.367 80 F C 1.744 177.524 175.800 -0.034 0.000 1.115 80 F CA -0.532 57.435 58.000 -0.054 0.000 1.116 80 F CB 1.078 40.060 39.000 -0.029 0.000 1.230 80 F HN 0.455 nan 8.300 nan 0.000 0.484 81 S N 2.589 118.343 115.700 0.090 0.000 2.527 81 S HA 0.374 4.844 4.470 0.000 0.000 0.227 81 S C 0.590 175.226 174.600 0.060 0.000 1.059 81 S CA -0.245 57.995 58.200 0.067 0.000 0.919 81 S CB 0.386 63.608 63.200 0.037 0.000 0.805 81 S HN 0.535 nan 8.310 nan 0.000 0.500 82 R N 1.196 121.727 120.500 0.052 0.000 2.740 82 R HA 0.588 4.928 4.340 0.000 0.000 0.273 82 R C -3.226 173.119 176.300 0.075 0.000 0.998 82 R CA -2.024 54.109 56.100 0.054 0.000 0.900 82 R CB 1.850 32.175 30.300 0.043 0.000 1.223 82 R HN 0.207 nan 8.270 nan 0.000 0.466 83 P HA 0.330 nan 4.420 nan 0.000 0.287 83 P C -1.283 176.087 177.300 0.116 0.000 1.270 83 P CA -0.527 62.661 63.100 0.148 0.000 0.844 83 P CB 1.616 33.375 31.700 0.099 0.000 1.068 84 A N 2.504 125.429 122.820 0.176 0.000 2.282 84 A HA 0.559 4.879 4.320 0.000 0.000 0.319 84 A C -0.077 177.488 177.584 -0.031 0.000 1.121 84 A CA -0.417 51.628 52.037 0.013 0.000 0.836 84 A CB 0.522 19.532 19.000 0.016 0.000 1.146 84 A HN 0.494 nan 8.150 nan 0.000 0.494 85 Q N 0.180 119.906 119.800 -0.123 0.000 2.297 85 Q HA 0.395 4.736 4.340 0.000 0.000 0.269 85 Q C -0.409 175.529 176.000 -0.104 0.000 1.051 85 Q CA -1.126 54.624 55.803 -0.090 0.000 0.869 85 Q CB 1.649 30.332 28.738 -0.092 0.000 1.346 85 Q HN 0.689 nan 8.270 nan 0.000 0.457 86 I N 2.455 122.988 120.570 -0.062 0.000 2.996 86 I HA -0.232 3.938 4.170 0.000 0.000 0.311 86 I C 0.426 176.483 176.117 -0.101 0.000 1.219 86 I CA 1.453 62.717 61.300 -0.061 0.000 1.452 86 I CB -0.074 37.914 38.000 -0.021 0.000 1.319 86 I HN 0.651 nan 8.210 nan 0.000 0.564 87 D N 2.517 122.832 120.400 -0.141 0.000 2.705 87 D HA -0.269 4.371 4.640 0.000 0.000 0.187 87 D C 0.202 176.396 176.300 -0.177 0.000 1.015 87 D CA 1.235 55.138 54.000 -0.162 0.000 1.030 87 D CB -1.310 39.436 40.800 -0.090 0.000 1.100 87 D HN 0.805 nan 8.370 nan 0.000 0.439 88 N N 0.817 119.390 118.700 -0.212 0.000 2.357 88 N HA 0.110 4.850 4.740 0.000 0.000 0.257 88 N C 0.027 175.418 175.510 -0.198 0.000 1.250 88 N CA -0.178 52.715 53.050 -0.261 0.000 0.862 88 N CB 0.457 38.633 38.487 -0.517 0.000 1.066 88 N HN 0.099 nan 8.380 nan 0.000 0.468 89 L N 4.823 126.000 121.223 -0.077 0.000 2.278 89 L HA 0.314 4.654 4.340 0.000 0.000 0.287 89 L C -0.770 176.074 176.870 -0.042 0.000 1.072 89 L CA 0.052 54.839 54.840 -0.088 0.000 0.819 89 L CB 0.338 42.365 42.059 -0.054 0.000 1.176 89 L HN 0.405 nan 8.230 nan 0.000 0.435 90 L N 4.149 125.282 121.223 -0.150 0.000 2.344 90 L HA 0.558 4.898 4.340 0.000 0.000 0.272 90 L C 0.075 176.883 176.870 -0.103 0.000 1.035 90 L CA -0.641 54.117 54.840 -0.137 0.000 0.807 90 L CB 1.747 43.618 42.059 -0.313 0.000 1.237 90 L HN 0.489 nan 8.230 nan 0.000 0.442 91 T N 3.039 117.571 114.554 -0.037 0.000 2.770 91 T HA 0.584 4.934 4.350 0.000 0.000 0.283 91 T C -0.230 174.513 174.700 0.072 0.000 0.988 91 T CA -0.277 61.827 62.100 0.007 0.000 0.957 91 T CB 0.932 69.808 68.868 0.013 0.000 0.930 91 T HN 0.231 nan 8.240 nan 0.000 0.443 92 I N 3.342 124.003 120.570 0.150 0.000 2.377 92 I HA 0.423 4.593 4.170 0.000 0.000 0.293 92 I C 0.219 176.521 176.117 0.307 0.000 0.987 92 I CA -0.690 60.766 61.300 0.261 0.000 1.185 92 I CB 1.268 39.478 38.000 0.349 0.000 1.341 92 I HN 0.275 nan 8.210 nan 0.000 0.455 93 K N 5.043 125.634 120.400 0.317 0.000 2.450 93 K HA 0.607 4.927 4.320 0.000 0.000 0.257 93 K C -1.066 175.816 176.600 0.471 0.000 0.953 93 K CA -0.598 55.902 56.287 0.354 0.000 0.844 93 K CB 2.102 34.688 32.500 0.143 0.000 1.103 93 K HN 0.542 nan 8.250 nan 0.000 0.429 94 T N 2.723 117.596 114.554 0.532 0.000 2.893 94 T HA 0.595 4.945 4.350 0.000 0.000 0.291 94 T C -0.804 174.079 174.700 0.305 0.000 1.028 94 T CA -1.039 61.274 62.100 0.354 0.000 0.995 94 T CB 1.598 70.567 68.868 0.168 0.000 1.051 94 T HN 0.758 nan 8.240 nan 0.000 0.470 95 R N 0.923 121.402 120.500 -0.034 0.000 2.664 95 R HA 0.563 4.903 4.340 0.000 0.000 0.266 95 R C -1.794 174.286 176.300 -0.368 0.000 1.046 95 R CA -0.968 54.991 56.100 -0.236 0.000 0.885 95 R CB 0.795 30.874 30.300 -0.369 0.000 1.254 95 R HN 0.526 nan 8.270 nan 0.000 0.465 96 I N 2.972 123.321 120.570 -0.369 0.000 2.396 96 I HA 0.052 4.222 4.170 0.000 0.000 0.289 96 I C 1.316 177.379 176.117 -0.090 0.000 1.056 96 I CA -0.129 61.030 61.300 -0.235 0.000 1.365 96 I CB 1.803 39.661 38.000 -0.237 0.000 1.407 96 I HN 0.962 nan 8.210 nan 0.000 0.509 97 S N 6.601 122.293 115.700 -0.014 0.000 2.486 97 S HA 0.137 4.607 4.470 0.000 0.000 0.220 97 S C 0.725 175.342 174.600 0.029 0.000 1.011 97 S CA -0.097 58.104 58.200 0.001 0.000 0.921 97 S CB 0.316 63.527 63.200 0.017 0.000 0.785 97 S HN 0.755 nan 8.310 nan 0.000 0.517 98 R N -0.527 120.042 120.500 0.114 0.000 2.633 98 R HA 0.448 4.788 4.340 0.000 0.000 0.256 98 R C -2.615 173.849 176.300 0.273 0.000 1.131 98 R CA -0.653 55.527 56.100 0.133 0.000 0.994 98 R CB 0.989 31.304 30.300 0.024 0.000 1.261 98 R HN 0.285 nan 8.270 nan 0.000 0.446 99 L N 3.510 124.844 121.223 0.186 0.000 2.322 99 L HA 0.452 4.792 4.340 0.000 0.000 0.281 99 L C -0.085 176.894 176.870 0.181 0.000 1.014 99 L CA 0.260 55.221 54.840 0.200 0.000 0.815 99 L CB 1.814 43.937 42.059 0.106 0.000 1.247 99 L HN 0.820 nan 8.230 nan 0.000 0.421 100 Q N 3.029 122.951 119.800 0.204 0.000 2.164 100 Q HA 0.311 4.651 4.340 0.000 0.000 0.226 100 Q C 1.001 177.070 176.000 0.114 0.000 0.813 100 Q CA 0.430 56.329 55.803 0.159 0.000 0.978 100 Q CB 1.115 29.979 28.738 0.210 0.000 1.149 100 Q HN 1.135 nan 8.270 nan 0.000 0.489 101 G N 1.045 109.915 108.800 0.115 0.000 2.527 101 G HA2 -0.373 3.587 3.960 0.000 0.000 0.218 101 G HA3 -0.373 3.587 3.960 0.000 0.000 0.218 101 G C 0.868 175.817 174.900 0.083 0.000 1.177 101 G CA 0.284 45.437 45.100 0.090 0.000 0.695 101 G HN 0.434 nan 8.290 nan 0.000 0.517 102 A N 0.628 123.489 122.820 0.069 0.000 2.303 102 A HA 0.667 4.987 4.320 0.000 0.000 0.217 102 A C 1.046 178.639 177.584 0.016 0.000 1.205 102 A CA 1.517 53.582 52.037 0.046 0.000 0.875 102 A CB 0.093 19.110 19.000 0.028 0.000 0.910 102 A HN 1.284 nan 8.150 nan 0.000 0.501 103 R N -1.039 119.465 120.500 0.008 0.000 2.663 103 R HA 0.603 4.943 4.340 0.000 0.000 0.267 103 R C -1.229 175.022 176.300 -0.081 0.000 1.038 103 R CA -0.635 55.374 56.100 -0.151 0.000 0.886 103 R CB 0.646 30.767 30.300 -0.298 0.000 1.249 103 R HN 0.279 nan 8.270 nan 0.000 0.463 104 F N -0.499 119.292 119.950 -0.263 0.000 2.639 104 F HA 0.854 5.381 4.527 0.000 0.000 0.339 104 F C -1.424 174.075 175.800 -0.501 0.000 1.071 104 F CA -1.400 56.469 58.000 -0.218 0.000 0.994 104 F CB 1.464 40.392 39.000 -0.120 0.000 1.341 104 F HN 0.301 nan 8.300 nan 0.000 0.498 105 F N 1.491 121.558 119.950 0.195 0.000 2.556 105 F HA 0.676 5.203 4.527 0.000 0.000 0.314 105 F C -0.358 175.472 175.800 0.051 0.000 1.106 105 F CA -0.728 57.295 58.000 0.038 0.000 0.911 105 F CB 2.387 41.384 39.000 -0.006 0.000 1.190 105 F HN 0.355 nan 8.300 nan 0.000 0.448 106 M N 1.696 121.366 119.600 0.116 0.000 2.662 106 M HA 0.440 4.920 4.480 0.000 0.000 0.310 106 M C -1.176 175.088 176.300 -0.061 0.000 1.204 106 M CA -0.681 54.608 55.300 -0.018 0.000 0.891 106 M CB 2.852 35.394 32.600 -0.097 0.000 1.732 106 M HN 0.567 nan 8.290 nan 0.000 0.467 107 E N 1.441 121.598 120.200 -0.072 0.000 2.210 107 E HA 0.417 4.767 4.350 0.000 0.000 0.266 107 E C -1.586 174.927 176.600 -0.145 0.000 0.883 107 E CA -0.396 55.941 56.400 -0.106 0.000 0.761 107 E CB 2.078 31.837 29.700 0.097 0.000 1.156 107 E HN 0.510 nan 8.360 nan 0.000 0.412 108 Q N 2.138 121.625 119.800 -0.522 0.000 2.421 108 Q HA 0.492 4.832 4.340 0.000 0.000 0.280 108 Q C -1.571 174.007 176.000 -0.703 0.000 1.085 108 Q CA -0.931 54.596 55.803 -0.460 0.000 0.807 108 Q CB 2.434 30.861 28.738 -0.518 0.000 1.405 108 Q HN 0.475 nan 8.270 nan 0.000 0.419 109 Y N 0.210 120.604 120.300 0.155 0.000 2.479 109 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 109 Y C -0.733 175.300 175.900 0.222 0.000 1.055 109 Y CA -0.729 57.459 58.100 0.148 0.000 1.023 109 Y CB 1.499 39.905 38.460 -0.089 0.000 1.287 109 Y HN 0.434 nan 8.280 nan 0.000 0.447 110 I N 4.683 125.428 120.570 0.291 0.000 2.378 110 I HA 0.468 4.638 4.170 0.000 0.000 0.291 110 I C -1.076 175.077 176.117 0.060 0.000 0.992 110 I CA -0.561 60.800 61.300 0.102 0.000 1.154 110 I CB 1.056 39.006 38.000 -0.084 0.000 1.315 110 I HN 0.355 nan 8.210 nan 0.000 0.448 111 L N 5.211 126.463 121.223 0.047 0.000 2.301 111 L HA 0.489 4.829 4.340 0.000 0.000 0.264 111 L C -0.212 176.700 176.870 0.070 0.000 1.016 111 L CA -0.624 54.238 54.840 0.037 0.000 0.821 111 L CB 1.260 43.320 42.059 0.002 0.000 1.346 111 L HN 0.492 nan 8.230 nan 0.000 0.429 112 H N 0.463 119.507 119.070 -0.044 0.000 2.718 112 H HA 0.438 4.994 4.556 -0.000 0.000 0.295 112 H C 0.581 175.882 175.328 -0.045 0.000 1.051 112 H CA 0.291 56.308 56.048 -0.051 0.000 1.260 112 H CB 0.811 30.548 29.762 -0.042 0.000 1.403 112 H HN 0.767 nan 8.280 nan 0.000 0.488 113 G N 3.542 112.225 108.800 -0.196 0.000 2.634 113 G HA2 -0.532 3.428 3.960 0.000 0.000 0.318 113 G HA3 -0.532 3.428 3.960 0.000 0.000 0.318 113 G C 0.835 175.663 174.900 -0.121 0.000 1.207 113 G CA 1.183 46.165 45.100 -0.196 0.000 0.987 113 G HN 0.691 nan 8.290 nan 0.000 0.547 114 E N -0.361 119.765 120.200 -0.124 0.000 2.447 114 E HA 0.561 4.911 4.350 0.000 0.000 0.195 114 E C 1.489 178.047 176.600 -0.069 0.000 1.028 114 E CA 1.387 57.735 56.400 -0.086 0.000 0.876 114 E CB 0.129 29.782 29.700 -0.078 0.000 0.885 114 E HN 1.239 nan 8.360 nan 0.000 0.500 115 S N 0.362 116.026 115.700 -0.059 0.000 2.499 115 S HA 0.468 4.938 4.470 0.000 0.000 0.275 115 S C 0.078 174.679 174.600 0.001 0.000 1.257 115 S CA -0.534 57.655 58.200 -0.019 0.000 1.050 115 S CB 0.207 63.416 63.200 0.015 0.000 0.937 115 S HN 0.456 nan 8.310 nan 0.000 0.490 116 M N 6.718 126.311 119.600 -0.011 0.000 2.184 116 M HA 0.323 4.803 4.480 0.000 0.000 0.351 116 M C -0.119 176.188 176.300 0.012 0.000 1.395 116 M CA 0.306 55.603 55.300 -0.005 0.000 1.117 116 M CB 0.017 32.602 32.600 -0.024 0.000 1.708 116 M HN 0.737 nan 8.290 nan 0.000 0.468 117 L N 4.123 125.350 121.223 0.007 0.000 2.347 117 L HA 0.372 4.712 4.340 0.000 0.000 0.196 117 L C -0.186 176.628 176.870 -0.093 0.000 1.072 117 L CA -0.062 54.760 54.840 -0.031 0.000 0.817 117 L CB 0.041 42.075 42.059 -0.042 0.000 1.029 117 L HN 0.470 nan 8.230 nan 0.000 0.478 118 V N -0.452 119.395 119.914 -0.112 0.000 2.888 118 V HA 0.427 4.547 4.120 0.000 0.000 0.309 118 V C -0.498 175.633 176.094 0.062 0.000 1.114 118 V CA -0.659 61.550 62.300 -0.152 0.000 0.940 118 V CB 1.932 33.499 31.823 -0.426 0.000 1.021 118 V HN 0.343 nan 8.190 nan 0.000 0.426 119 T N 0.582 115.129 114.554 -0.012 0.000 2.887 119 T HA 0.945 5.295 4.350 0.000 0.000 0.288 119 T C -0.542 174.003 174.700 -0.259 0.000 1.021 119 T CA -0.354 61.703 62.100 -0.072 0.000 1.000 119 T CB 2.081 70.949 68.868 -0.000 0.000 1.034 119 T HN 1.565 nan 8.240 nan 0.000 0.467 120 A N 0.717 123.229 122.820 -0.513 0.000 2.520 120 A HA 0.908 5.228 4.320 0.000 0.000 0.298 120 A C -0.420 176.891 177.584 -0.456 0.000 1.051 120 A CA -0.913 50.796 52.037 -0.547 0.000 0.690 120 A CB 1.189 19.633 19.000 -0.926 0.000 1.281 120 A HN 1.417 nan 8.150 nan 0.000 0.402 121 K N 0.760 120.997 120.400 -0.271 0.000 2.307 121 K HA 0.724 5.044 4.320 0.000 0.000 0.263 121 K C -0.901 175.636 176.600 -0.106 0.000 0.973 121 K CA -0.434 55.763 56.287 -0.150 0.000 0.846 121 K CB 1.263 33.737 32.500 -0.044 0.000 1.100 121 K HN 1.484 nan 8.250 nan 0.000 0.438 122 V N 1.284 121.139 119.914 -0.098 0.000 2.604 122 V HA 0.527 4.647 4.120 0.000 0.000 0.305 122 V C -0.176 175.859 176.094 -0.099 0.000 1.043 122 V CA -1.025 61.209 62.300 -0.109 0.000 0.888 122 V CB 1.672 33.388 31.823 -0.178 0.000 0.995 122 V HN 0.932 nan 8.190 nan 0.000 0.429 123 E N 4.206 124.320 120.200 -0.143 0.000 2.133 123 E HA 0.522 4.872 4.350 0.000 0.000 0.274 123 E C -1.512 174.813 176.600 -0.458 0.000 0.930 123 E CA -0.618 55.539 56.400 -0.404 0.000 0.770 123 E CB 1.242 30.781 29.700 -0.268 0.000 1.104 123 E HN 0.561 nan 8.360 nan 0.000 0.403 124 I N 3.489 123.609 120.570 -0.750 0.000 2.389 124 I HA 0.471 4.641 4.170 0.000 0.000 0.288 124 I C 0.147 175.847 176.117 -0.695 0.000 0.999 124 I CA -0.542 60.308 61.300 -0.751 0.000 1.129 124 I CB 0.850 38.148 38.000 -1.171 0.000 1.288 124 I HN 0.530 nan 8.210 nan 0.000 0.444 125 A N 6.348 128.980 122.820 -0.312 0.000 2.312 125 A HA 0.889 5.210 4.320 0.000 0.000 0.310 125 A C -1.212 176.403 177.584 0.051 0.000 1.139 125 A CA -0.544 51.407 52.037 -0.143 0.000 0.886 125 A CB 1.691 20.627 19.000 -0.107 0.000 1.350 125 A HN 0.541 nan 8.150 nan 0.000 0.479 126 L N 0.435 121.691 121.223 0.055 0.000 2.365 126 L HA 0.804 5.144 4.340 0.000 0.000 0.273 126 L C -0.697 176.176 176.870 0.006 0.000 1.000 126 L CA -0.460 54.400 54.840 0.032 0.000 0.819 126 L CB 1.326 43.385 42.059 0.001 0.000 1.284 126 L HN 0.684 nan 8.230 nan 0.000 0.418 127 I N 1.062 121.641 120.570 0.015 0.000 2.969 127 I HA 0.691 4.861 4.170 0.000 0.000 0.307 127 I C -0.790 175.372 176.117 0.076 0.000 1.149 127 I CA -0.906 60.421 61.300 0.045 0.000 1.008 127 I CB 2.130 40.167 38.000 0.061 0.000 1.232 127 I HN 0.673 nan 8.210 nan 0.000 0.435 128 N N 1.411 120.153 118.700 0.070 0.000 2.491 128 N HA 0.240 4.980 4.740 0.000 0.000 0.279 128 N C 0.455 176.072 175.510 0.178 0.000 1.236 128 N CA -0.309 52.796 53.050 0.091 0.000 0.982 128 N CB 0.623 39.127 38.487 0.028 0.000 1.194 128 N HN 0.865 nan 8.380 nan 0.000 0.582 129 E N -0.670 119.644 120.200 0.190 0.000 2.086 129 E HA -0.248 4.102 4.350 0.000 0.000 0.200 129 E C 0.710 177.353 176.600 0.071 0.000 1.012 129 E CA 1.791 58.298 56.400 0.179 0.000 0.812 129 E CB 0.014 29.794 29.700 0.133 0.000 0.743 129 E HN 0.756 nan 8.360 nan 0.000 0.453 130 E N -0.957 119.273 120.200 0.049 0.000 2.494 130 E HA 0.031 4.381 4.350 0.000 0.000 0.193 130 E C 0.950 177.560 176.600 0.016 0.000 1.074 130 E CA 0.661 57.074 56.400 0.021 0.000 0.867 130 E CB 0.625 30.334 29.700 0.016 0.000 0.924 130 E HN 0.354 nan 8.360 nan 0.000 0.502 131 G N 0.620 109.436 108.800 0.027 0.000 2.132 131 G HA2 -0.305 3.655 3.960 0.000 0.000 0.228 131 G HA3 -0.305 3.655 3.960 0.000 0.000 0.228 131 G C 0.318 175.228 174.900 0.017 0.000 1.000 131 G CA 0.339 45.450 45.100 0.018 0.000 0.693 131 G HN 0.675 nan 8.290 nan 0.000 0.515 132 K N 0.253 120.665 120.400 0.020 0.000 2.205 132 K HA 0.784 5.104 4.320 0.000 0.000 0.279 132 K C -1.993 174.614 176.600 0.011 0.000 1.027 132 K CA -1.276 55.019 56.287 0.012 0.000 0.932 132 K CB 0.289 32.795 32.500 0.010 0.000 1.032 132 K HN 0.182 nan 8.250 nan 0.000 0.466 133 P HA 0.263 nan 4.420 nan 0.000 0.268 133 P C -0.650 176.651 177.300 0.002 0.000 1.205 133 P CA -0.302 62.801 63.100 0.004 0.000 0.771 133 P CB 0.668 32.370 31.700 0.002 0.000 0.858 134 R N 2.299 122.799 120.500 0.000 0.000 2.795 134 R HA 0.445 4.785 4.340 0.000 0.000 0.275 134 R C 0.423 176.729 176.300 0.010 0.000 0.981 134 R CA -0.927 55.172 56.100 -0.002 0.000 0.917 134 R CB 1.800 32.088 30.300 -0.019 0.000 1.202 134 R HN 0.484 nan 8.270 nan 0.000 0.469 135 R N 0.849 121.358 120.500 0.016 0.000 2.738 135 R HA 0.398 4.738 4.340 0.000 0.000 0.275 135 R C 0.073 176.402 176.300 0.048 0.000 1.121 135 R CA -0.489 55.631 56.100 0.033 0.000 1.207 135 R CB 0.317 30.634 30.300 0.029 0.000 1.141 135 R HN 0.300 nan 8.270 nan 0.000 0.571 136 L N 1.604 122.873 121.223 0.076 0.000 2.334 136 L HA 0.432 4.772 4.340 0.000 0.000 0.275 136 L C -1.458 175.459 176.870 0.078 0.000 1.036 136 L CA -1.853 53.053 54.840 0.110 0.000 0.807 136 L CB 0.929 43.097 42.059 0.181 0.000 1.231 136 L HN 0.556 nan 8.230 nan 0.000 0.438 137 P HA 0.285 nan 4.420 nan 0.000 0.329 137 P C -0.763 176.565 177.300 0.047 0.000 1.319 137 P CA -0.562 62.567 63.100 0.048 0.000 0.742 137 P CB 0.303 32.025 31.700 0.037 0.000 1.564 138 K N 0.352 120.771 120.400 0.032 0.000 2.234 138 K HA 0.395 4.715 4.320 0.000 0.000 0.282 138 K C 0.376 176.989 176.600 0.021 0.000 1.039 138 K CA -0.469 55.832 56.287 0.023 0.000 0.928 138 K CB -0.291 32.217 32.500 0.014 0.000 1.039 138 K HN 0.644 nan 8.250 nan 0.000 0.470 139 E N 0.000 120.207 120.200 0.012 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 139 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440