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 1ir2_1_6 DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.362 176.300 0.104 0.000 1.140 2 M CA 0.000 55.344 55.300 0.073 0.000 0.988 2 M CB 0.000 32.651 32.600 0.084 0.000 1.302 3 V N 1.772 121.740 119.914 0.089 0.000 2.394 3 V HA 0.315 4.435 4.120 0.000 0.000 0.282 3 V C -0.557 175.626 176.094 0.148 0.000 1.031 3 V CA -0.366 62.003 62.300 0.115 0.000 0.881 3 V CB 1.640 33.502 31.823 0.065 0.000 0.982 3 V HN 0.836 nan 8.190 nan 0.000 0.451 4 W N 4.404 125.716 121.300 0.019 0.000 2.446 4 W HA 0.137 4.797 4.660 0.000 0.000 0.316 4 W C 0.531 177.060 176.519 0.016 0.000 1.376 4 W CA 0.078 57.439 57.345 0.026 0.000 1.300 4 W CB 1.134 30.619 29.460 0.042 0.000 1.351 4 W HN 0.607 nan 8.180 nan 0.000 0.530 5 T N 8.082 122.458 114.554 -0.297 0.000 2.870 5 T HA 0.101 4.451 4.350 0.000 0.000 0.300 5 T C -1.006 173.632 174.700 -0.105 0.000 0.989 5 T CA -1.125 60.866 62.100 -0.180 0.000 1.139 5 T CB 1.301 70.033 68.868 -0.225 0.000 0.920 5 T HN 0.400 nan 8.240 nan 0.000 0.537 6 P HA 0.168 nan 4.420 nan 0.000 0.252 6 P C -0.120 177.177 177.300 -0.005 0.000 1.218 6 P CA 0.011 63.133 63.100 0.038 0.000 0.807 6 P CB 0.328 32.060 31.700 0.054 0.000 1.072 7 V N 1.790 121.682 119.914 -0.038 0.000 2.432 7 V HA 0.180 4.300 4.120 0.000 0.000 0.275 7 V C 0.563 176.621 176.094 -0.060 0.000 1.043 7 V CA -0.413 61.861 62.300 -0.044 0.000 0.925 7 V CB -0.585 31.210 31.823 -0.047 0.000 0.985 7 V HN 0.205 nan 8.190 nan 0.000 0.466 8 N N 3.262 121.938 118.700 -0.040 0.000 2.714 8 N HA -0.217 4.523 4.740 0.000 0.000 0.252 8 N C 0.230 175.726 175.510 -0.024 0.000 1.014 8 N CA 0.573 53.606 53.050 -0.027 0.000 0.735 8 N CB -0.582 37.875 38.487 -0.050 0.000 0.924 8 N HN 0.756 nan 8.380 nan 0.000 0.540 9 N N 0.726 119.418 118.700 -0.013 0.000 2.553 9 N HA 0.120 4.860 4.740 0.000 0.000 0.298 9 N C -0.885 174.664 175.510 0.066 0.000 1.596 9 N CA -0.226 52.820 53.050 -0.007 0.000 0.910 9 N CB 0.533 38.959 38.487 -0.102 0.000 1.336 9 N HN 0.194 nan 8.380 nan 0.000 0.497 10 K N 0.445 120.904 120.400 0.098 0.000 2.355 10 K HA 0.160 4.480 4.320 0.000 0.000 0.270 10 K C 0.289 177.020 176.600 0.218 0.000 1.003 10 K CA 0.098 56.435 56.287 0.083 0.000 0.957 10 K CB 0.775 33.236 32.500 -0.066 0.000 0.939 10 K HN 0.156 nan 8.250 nan 0.000 0.482 11 M N 1.236 120.944 119.600 0.179 0.000 2.849 11 M HA 0.373 4.853 4.480 0.000 0.000 0.299 11 M C -0.301 176.135 176.300 0.226 0.000 1.223 11 M CA -0.477 54.955 55.300 0.220 0.000 0.856 11 M CB 0.539 33.243 32.600 0.174 0.000 1.680 11 M HN 0.496 nan 8.290 nan 0.000 0.506 12 F N 0.617 120.667 119.950 0.167 0.000 2.556 12 F HA 0.229 4.756 4.527 0.000 0.000 0.384 12 F C 0.262 176.100 175.800 0.063 0.000 1.493 12 F CA -0.039 58.023 58.000 0.103 0.000 1.119 12 F CB 0.475 39.525 39.000 0.084 0.000 1.280 12 F HN 0.514 nan 8.300 nan 0.000 0.525 13 E N -1.062 119.227 120.200 0.149 0.000 3.395 13 E HA -0.241 4.109 4.350 0.000 0.000 0.254 13 E C 0.036 176.699 176.600 0.105 0.000 1.446 13 E CA 1.130 57.579 56.400 0.082 0.000 2.083 13 E CB -1.067 28.619 29.700 -0.024 0.000 2.051 13 E HN 0.192 nan 8.360 nan 0.000 0.502 14 T N 1.485 116.017 114.554 -0.036 0.000 2.765 14 T HA 0.070 4.420 4.350 0.000 0.000 0.275 14 T C 0.619 175.258 174.700 -0.100 0.000 1.007 14 T CA 1.271 63.241 62.100 -0.216 0.000 1.175 14 T CB -0.424 68.159 68.868 -0.475 0.000 0.993 14 T HN 0.401 nan 8.240 nan 0.000 0.510 15 F N 0.567 120.581 119.950 0.107 0.000 2.656 15 F HA -0.283 4.244 4.527 0.000 0.000 0.381 15 F C 2.018 177.900 175.800 0.137 0.000 0.603 15 F CA 0.759 58.801 58.000 0.070 0.000 1.335 15 F CB -2.775 36.185 39.000 -0.066 0.000 1.836 15 F HN 0.689 nan 8.300 nan 0.000 0.290 16 S N -1.444 114.479 115.700 0.371 0.000 2.481 16 S HA -0.082 4.388 4.470 0.000 0.000 0.231 16 S C 1.378 176.102 174.600 0.207 0.000 0.996 16 S CA 1.200 59.573 58.200 0.287 0.000 0.942 16 S CB -0.501 62.875 63.200 0.292 0.000 0.768 16 S HN 0.437 nan 8.310 nan 0.000 0.520 17 Y N 1.459 121.883 120.300 0.207 0.000 2.466 17 Y HA 0.499 5.049 4.550 0.000 0.000 0.272 17 Y C 0.786 176.791 175.900 0.175 0.000 1.169 17 Y CA -0.572 57.653 58.100 0.208 0.000 1.285 17 Y CB -0.101 38.463 38.460 0.172 0.000 1.078 17 Y HN 0.219 nan 8.280 nan 0.000 0.523 18 L N 0.137 121.514 121.223 0.256 0.000 2.365 18 L HA 0.429 4.769 4.340 0.000 0.000 0.267 18 L C -2.066 174.865 176.870 0.103 0.000 1.033 18 L CA -2.301 52.628 54.840 0.149 0.000 0.802 18 L CB 0.586 42.691 42.059 0.077 0.000 1.267 18 L HN -0.176 nan 8.230 nan 0.000 0.457 19 P HA 0.117 nan 4.420 nan 0.000 0.270 19 P C -2.486 174.835 177.300 0.035 0.000 1.223 19 P CA -0.775 62.358 63.100 0.055 0.000 0.785 19 P CB -0.253 31.467 31.700 0.033 0.000 0.923 20 P HA -0.009 nan 4.420 nan 0.000 0.261 20 P C -0.395 176.897 177.300 -0.014 0.000 1.173 20 P CA 0.559 63.673 63.100 0.024 0.000 0.760 20 P CB 0.159 31.883 31.700 0.040 0.000 0.783 21 L N 2.133 123.333 121.223 -0.038 0.000 2.456 21 L HA 0.123 4.463 4.340 0.000 0.000 0.272 21 L C 1.227 178.071 176.870 -0.043 0.000 1.189 21 L CA -0.058 54.732 54.840 -0.082 0.000 0.846 21 L CB 0.179 42.156 42.059 -0.136 0.000 1.111 21 L HN 0.475 nan 8.230 nan 0.000 0.475 22 S N 0.408 116.077 115.700 -0.052 0.000 2.681 22 S HA 0.160 4.630 4.470 0.000 0.000 0.270 22 S C 0.597 175.185 174.600 -0.020 0.000 1.209 22 S CA -0.883 57.299 58.200 -0.029 0.000 0.988 22 S CB 1.301 64.482 63.200 -0.032 0.000 1.006 22 S HN 0.584 nan 8.310 nan 0.000 0.558 23 D N 0.453 120.848 120.400 -0.008 0.000 2.178 23 D HA -0.113 4.527 4.640 0.000 0.000 0.201 23 D C 1.659 177.960 176.300 0.001 0.000 0.980 23 D CA 1.269 55.271 54.000 0.003 0.000 0.842 23 D CB -0.181 40.620 40.800 0.002 0.000 0.948 23 D HN 0.812 nan 8.370 nan 0.000 0.472 24 E N 0.612 120.804 120.200 -0.013 0.000 2.047 24 E HA -0.171 4.179 4.350 0.000 0.000 0.191 24 E C 1.986 178.566 176.600 -0.032 0.000 0.987 24 E CA 0.769 57.159 56.400 -0.017 0.000 0.799 24 E CB 0.165 29.851 29.700 -0.024 0.000 0.752 24 E HN 0.285 nan 8.360 nan 0.000 0.449 25 Q N 0.117 119.880 119.800 -0.062 0.000 2.124 25 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 25 Q C 2.301 178.236 176.000 -0.108 0.000 0.977 25 Q CA 1.286 57.018 55.803 -0.119 0.000 0.850 25 Q CB -0.048 28.584 28.738 -0.177 0.000 0.901 25 Q HN 0.411 nan 8.270 nan 0.000 0.429 26 I N 0.590 121.140 120.570 -0.033 0.000 2.252 26 I HA -0.251 3.919 4.170 0.000 0.000 0.245 26 I C 2.421 178.609 176.117 0.119 0.000 1.102 26 I CA 0.841 62.194 61.300 0.088 0.000 1.385 26 I CB -0.421 37.671 38.000 0.153 0.000 1.064 26 I HN 0.161 nan 8.210 nan 0.000 0.414 27 A N 0.913 123.771 122.820 0.064 0.000 1.902 27 A HA -0.182 4.138 4.320 0.000 0.000 0.217 27 A C 2.563 180.189 177.584 0.070 0.000 1.181 27 A CA 1.888 53.964 52.037 0.065 0.000 0.623 27 A CB -0.794 18.228 19.000 0.036 0.000 0.818 27 A HN 0.433 nan 8.150 nan 0.000 0.443 28 A N -1.080 121.761 122.820 0.035 0.000 1.902 28 A HA -0.198 4.122 4.320 0.000 0.000 0.217 28 A C 2.110 179.748 177.584 0.090 0.000 1.181 28 A CA 1.705 53.761 52.037 0.031 0.000 0.623 28 A CB -0.465 18.515 19.000 -0.033 0.000 0.818 28 A HN 0.507 nan 8.150 nan 0.000 0.443 29 Q N -0.321 119.539 119.800 0.100 0.000 2.119 29 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 29 Q C 2.289 178.497 176.000 0.348 0.000 0.972 29 Q CA 1.508 57.455 55.803 0.239 0.000 0.847 29 Q CB -0.761 28.122 28.738 0.242 0.000 0.903 29 Q HN 0.503 nan 8.270 nan 0.000 0.433 30 V N 1.836 121.907 119.914 0.263 0.000 2.515 30 V HA -0.204 3.916 4.120 0.000 0.000 0.250 30 V C 1.737 177.931 176.094 0.166 0.000 1.058 30 V CA 1.732 64.156 62.300 0.206 0.000 1.064 30 V CB -0.443 31.466 31.823 0.143 0.000 0.675 30 V HN 0.248 nan 8.190 nan 0.000 0.461 31 D N -0.934 119.556 120.400 0.151 0.000 2.144 31 D HA -0.183 4.457 4.640 0.000 0.000 0.200 31 D C 1.952 178.337 176.300 0.142 0.000 0.978 31 D CA 1.303 55.370 54.000 0.113 0.000 0.833 31 D CB -0.137 40.718 40.800 0.091 0.000 0.961 31 D HN 0.544 nan 8.370 nan 0.000 0.470 32 Y N 1.800 122.142 120.300 0.070 0.000 2.145 32 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 32 Y C 2.211 178.148 175.900 0.061 0.000 1.145 32 Y CA 1.030 59.175 58.100 0.075 0.000 1.148 32 Y CB -0.491 38.069 38.460 0.166 0.000 0.981 32 Y HN -0.106 nan 8.280 nan 0.000 0.507 33 I N -1.204 119.458 120.570 0.154 0.000 2.099 33 I HA -0.347 3.823 4.170 0.000 0.000 0.239 33 I C 2.281 178.350 176.117 -0.079 0.000 1.066 33 I CA 1.605 62.986 61.300 0.134 0.000 1.324 33 I CB -0.773 37.361 38.000 0.223 0.000 1.037 33 I HN 0.047 nan 8.210 nan 0.000 0.401 34 V N 1.114 121.010 119.914 -0.030 0.000 2.295 34 V HA -0.312 3.808 4.120 0.000 0.000 0.246 34 V C 2.742 178.743 176.094 -0.156 0.000 1.049 34 V CA 2.023 64.285 62.300 -0.063 0.000 1.024 34 V CB -1.113 30.706 31.823 -0.008 0.000 0.648 34 V HN 0.524 nan 8.190 nan 0.000 0.447 35 A N 0.195 122.915 122.820 -0.167 0.000 1.940 35 A HA -0.237 4.083 4.320 0.000 0.000 0.219 35 A C 1.943 179.310 177.584 -0.361 0.000 1.176 35 A CA 2.070 53.989 52.037 -0.197 0.000 0.631 35 A CB -0.574 18.352 19.000 -0.123 0.000 0.814 35 A HN 0.630 nan 8.150 nan 0.000 0.446 36 N N -0.960 117.338 118.700 -0.670 0.000 2.336 36 N HA 0.113 4.853 4.740 0.000 0.000 0.189 36 N C 1.051 176.004 175.510 -0.929 0.000 1.113 36 N CA 0.887 53.299 53.050 -1.062 0.000 0.858 36 N CB 0.305 37.423 38.487 -2.283 0.000 0.970 36 N HN 0.626 nan 8.380 nan 0.000 0.471 37 G N 0.688 109.178 108.800 -0.517 0.000 2.179 37 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 37 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 37 G C -0.138 174.705 174.900 -0.095 0.000 1.010 37 G CA -0.105 44.848 45.100 -0.246 0.000 0.736 37 G HN 0.225 nan 8.290 nan 0.000 0.513 38 W N -0.624 120.662 121.300 -0.024 0.000 2.183 38 W HA 0.644 5.304 4.660 0.000 0.000 0.348 38 W C 0.857 177.392 176.519 0.027 0.000 1.257 38 W CA -1.511 55.835 57.345 0.002 0.000 1.324 38 W CB 0.206 29.639 29.460 -0.045 0.000 1.144 38 W HN 0.043 nan 8.180 nan 0.000 0.622 39 I N 4.757 125.517 120.570 0.318 0.000 2.291 39 I HA 0.109 4.279 4.170 0.000 0.000 0.290 39 I C -1.698 174.471 176.117 0.087 0.000 1.050 39 I CA -1.840 59.573 61.300 0.189 0.000 1.245 39 I CB 0.612 38.751 38.000 0.231 0.000 1.405 39 I HN -0.194 nan 8.210 nan 0.000 0.478 40 P HA 0.120 nan 4.420 nan 0.000 0.274 40 P C -0.726 176.556 177.300 -0.030 0.000 1.231 40 P CA -0.280 62.811 63.100 -0.015 0.000 0.790 40 P CB 1.844 33.557 31.700 0.022 0.000 0.951 41 C N 2.845 122.110 119.300 -0.059 0.000 3.241 41 C HA 0.575 5.035 4.460 0.000 0.000 0.348 41 C C -1.427 173.581 174.990 0.030 0.000 1.180 41 C CA -0.517 58.521 59.018 0.034 0.000 1.273 41 C CB 0.484 28.319 27.740 0.159 0.000 1.620 41 C HN 0.488 nan 8.230 nan 0.000 0.510 42 L N 3.653 124.967 121.223 0.152 0.000 2.334 42 L HA 0.717 5.057 4.340 0.000 0.000 0.273 42 L C -0.253 176.797 176.870 0.300 0.000 1.013 42 L CA -0.216 54.720 54.840 0.159 0.000 0.816 42 L CB 1.786 43.919 42.059 0.125 0.000 1.278 42 L HN 0.674 nan 8.230 nan 0.000 0.431 43 E N 2.260 122.641 120.200 0.303 0.000 2.340 43 E HA 0.618 4.968 4.350 0.000 0.000 0.273 43 E C -1.597 175.361 176.600 0.597 0.000 0.891 43 E CA -0.658 55.997 56.400 0.425 0.000 0.757 43 E CB 2.922 32.825 29.700 0.339 0.000 1.231 43 E HN 0.350 nan 8.360 nan 0.000 0.439 44 F N -0.444 119.644 119.950 0.229 0.000 2.643 44 F HA 0.924 5.451 4.527 0.000 0.000 0.314 44 F C -1.375 174.172 175.800 -0.422 0.000 1.096 44 F CA -1.221 56.740 58.000 -0.065 0.000 0.953 44 F CB 1.352 40.225 39.000 -0.212 0.000 1.345 44 F HN 0.516 nan 8.300 nan 0.000 0.468 45 A N 0.862 123.268 122.820 -0.690 0.000 2.594 45 A HA 0.575 4.895 4.320 0.000 0.000 0.296 45 A C -1.145 176.202 177.584 -0.396 0.000 1.061 45 A CA -0.768 50.779 52.037 -0.816 0.000 0.689 45 A CB 1.194 19.244 19.000 -1.584 0.000 1.280 45 A HN 1.032 nan 8.150 nan 0.000 0.406 46 E N 1.306 121.377 120.200 -0.216 0.000 2.392 46 E HA 0.388 4.738 4.350 0.000 0.000 0.259 46 E C 0.568 177.172 176.600 0.006 0.000 1.108 46 E CA 0.022 56.399 56.400 -0.037 0.000 0.916 46 E CB 0.668 30.372 29.700 0.006 0.000 0.989 46 E HN 0.377 nan 8.360 nan 0.000 0.432 47 S N 1.356 117.142 115.700 0.143 0.000 2.381 47 S HA -0.217 4.253 4.470 0.000 0.000 0.230 47 S C 1.122 175.801 174.600 0.132 0.000 1.052 47 S CA 1.826 60.179 58.200 0.255 0.000 1.068 47 S CB -0.441 62.914 63.200 0.259 0.000 0.918 47 S HN 0.587 nan 8.310 nan 0.000 0.448 48 D N 0.706 121.157 120.400 0.084 0.000 2.309 48 D HA -0.039 4.601 4.640 0.000 0.000 0.212 48 D C 1.072 177.392 176.300 0.033 0.000 0.968 48 D CA 0.873 54.914 54.000 0.069 0.000 0.882 48 D CB -0.002 40.830 40.800 0.054 0.000 0.918 48 D HN 0.387 nan 8.370 nan 0.000 0.503 49 K N -0.092 120.286 120.400 -0.037 0.000 2.537 49 K HA 0.359 4.679 4.320 0.000 0.000 0.206 49 K C 1.030 177.539 176.600 -0.153 0.000 1.041 49 K CA -0.147 56.095 56.287 -0.075 0.000 1.090 49 K CB 1.470 33.897 32.500 -0.123 0.000 0.833 49 K HN -0.059 nan 8.250 nan 0.000 0.493 50 A N 0.359 123.068 122.820 -0.185 0.000 1.878 50 A HA 0.052 4.372 4.320 0.000 0.000 0.213 50 A C 0.417 177.848 177.584 -0.254 0.000 1.192 50 A CA 0.916 52.753 52.037 -0.334 0.000 0.619 50 A CB -0.102 18.397 19.000 -0.835 0.000 0.837 50 A HN 0.194 nan 8.150 nan 0.000 0.446 51 Y N -0.693 119.591 120.300 -0.028 0.000 2.457 51 Y HA 0.444 4.994 4.550 0.000 0.000 0.333 51 Y C 0.575 176.450 175.900 -0.042 0.000 1.119 51 Y CA -1.226 56.816 58.100 -0.097 0.000 1.143 51 Y CB 1.060 39.430 38.460 -0.150 0.000 1.230 51 Y HN 0.163 nan 8.280 nan 0.000 0.469 52 V N 0.600 120.556 119.914 0.070 0.000 2.814 52 V HA 0.379 4.499 4.120 0.000 0.000 0.307 52 V C 0.097 176.234 176.094 0.072 0.000 1.089 52 V CA -0.302 62.012 62.300 0.022 0.000 1.212 52 V CB 0.040 31.775 31.823 -0.147 0.000 0.912 52 V HN 0.829 nan 8.190 nan 0.000 0.497 53 S N 1.917 117.687 115.700 0.116 0.000 2.732 53 S HA 0.594 5.064 4.470 0.000 0.000 0.293 53 S C -0.103 174.602 174.600 0.175 0.000 1.159 53 S CA -0.777 57.496 58.200 0.122 0.000 0.847 53 S CB 2.059 65.318 63.200 0.098 0.000 1.169 53 S HN 0.729 nan 8.310 nan 0.000 0.501 54 N N 0.449 119.229 118.700 0.132 0.000 2.197 54 N HA 0.104 4.844 4.740 0.000 0.000 0.228 54 N C 1.217 176.741 175.510 0.023 0.000 1.212 54 N CA 0.445 53.566 53.050 0.119 0.000 0.883 54 N CB 0.250 38.793 38.487 0.093 0.000 1.107 54 N HN 0.863 nan 8.380 nan 0.000 0.519 55 E N 0.953 121.172 120.200 0.031 0.000 2.086 55 E HA -0.214 4.136 4.350 0.000 0.000 0.205 55 E C 1.058 177.592 176.600 -0.110 0.000 1.027 55 E CA 1.672 58.061 56.400 -0.019 0.000 0.830 55 E CB -0.445 29.265 29.700 0.017 0.000 0.751 55 E HN -0.028 nan 8.360 nan 0.000 0.456 56 S N 1.107 116.735 115.700 -0.120 0.000 2.442 56 S HA -0.030 4.440 4.470 0.000 0.000 0.236 56 S C 2.030 176.089 174.600 -0.903 0.000 1.007 56 S CA 0.791 58.792 58.200 -0.331 0.000 0.965 56 S CB -0.256 62.848 63.200 -0.160 0.000 0.773 56 S HN 0.530 nan 8.310 nan 0.000 0.504 57 A N 1.251 123.514 122.820 -0.929 0.000 2.186 57 A HA -0.024 4.296 4.320 0.000 0.000 0.219 57 A C 1.884 179.098 177.584 -0.617 0.000 1.159 57 A CA 0.761 52.091 52.037 -1.179 0.000 0.680 57 A CB -0.710 18.021 19.000 -0.449 0.000 0.787 57 A HN 0.574 nan 8.150 nan 0.000 0.467 58 I N -1.071 119.264 120.570 -0.391 0.000 2.567 58 I HA -0.203 3.967 4.170 0.000 0.000 0.257 58 I C 2.041 178.070 176.117 -0.146 0.000 1.184 58 I CA 1.067 62.252 61.300 -0.193 0.000 1.451 58 I CB -0.056 37.869 38.000 -0.125 0.000 1.089 58 I HN 0.306 nan 8.210 nan 0.000 0.441 59 R N -0.310 120.065 120.500 -0.209 0.000 2.317 59 R HA 0.109 4.449 4.340 0.000 0.000 0.208 59 R C -0.090 176.323 176.300 0.188 0.000 0.914 59 R CA -0.154 55.934 56.100 -0.021 0.000 1.060 59 R CB 0.142 30.445 30.300 0.005 0.000 1.015 59 R HN 0.105 nan 8.270 nan 0.000 0.498 60 F N 0.081 119.968 119.950 -0.106 0.000 2.370 60 F HA 0.400 4.927 4.527 0.000 0.000 0.324 60 F C 1.526 177.281 175.800 -0.075 0.000 1.116 60 F CA -1.529 56.403 58.000 -0.113 0.000 1.123 60 F CB 0.122 39.027 39.000 -0.159 0.000 1.238 60 F HN -0.062 nan 8.300 nan 0.000 0.536 61 G N -0.134 108.736 108.800 0.116 0.000 2.829 61 G HA2 0.205 4.165 3.960 0.000 0.000 0.173 61 G HA3 0.205 4.165 3.960 0.000 0.000 0.173 61 G C -0.415 174.512 174.900 0.045 0.000 1.476 61 G CA -0.463 44.663 45.100 0.043 0.000 1.072 61 G HN 0.453 nan 8.290 nan 0.000 0.577 62 S N 0.656 116.359 115.700 0.006 0.000 3.324 62 S HA 0.259 4.729 4.470 0.000 0.000 0.229 62 S C 0.566 175.153 174.600 -0.023 0.000 1.417 62 S CA -0.186 58.017 58.200 0.006 0.000 1.211 62 S CB -0.163 63.037 63.200 -0.001 0.000 1.157 62 S HN 0.877 nan 8.310 nan 0.000 0.491 63 V N -1.188 118.697 119.914 -0.049 0.000 2.909 63 V HA 0.292 4.412 4.120 0.000 0.000 0.362 63 V C 1.135 177.160 176.094 -0.115 0.000 1.356 63 V CA -0.156 62.067 62.300 -0.129 0.000 1.195 63 V CB -0.299 31.368 31.823 -0.260 0.000 1.256 63 V HN 0.496 nan 8.190 nan 0.000 0.567 64 S N -1.277 114.455 115.700 0.053 0.000 2.527 64 S HA 0.029 4.499 4.470 0.000 0.000 0.222 64 S C 0.929 175.546 174.600 0.029 0.000 0.985 64 S CA 0.308 58.601 58.200 0.154 0.000 0.921 64 S CB -0.858 62.450 63.200 0.179 0.000 0.772 64 S HN 0.630 nan 8.310 nan 0.000 0.529 65 C N 2.574 121.867 119.300 -0.012 0.000 2.419 65 C HA 0.120 4.580 4.460 0.000 0.000 0.398 65 C C 1.474 176.419 174.990 -0.075 0.000 1.498 65 C CA 0.027 59.023 59.018 -0.036 0.000 1.494 65 C CB -2.052 25.677 27.740 -0.019 0.000 2.485 65 C HN 0.809 nan 8.230 nan 0.000 0.608 66 L N 2.102 123.233 121.223 -0.153 0.000 4.001 66 L HA -0.241 4.099 4.340 0.000 0.000 0.413 66 L C -0.213 176.470 176.870 -0.312 0.000 1.185 66 L CA 0.455 55.185 54.840 -0.184 0.000 0.963 66 L CB -1.561 40.490 42.059 -0.013 0.000 1.976 66 L HN 0.843 nan 8.230 nan 0.000 0.939 67 Y N 0.153 120.092 120.300 -0.601 0.000 2.364 67 Y HA 0.656 5.206 4.550 0.000 0.000 0.340 67 Y C -0.487 175.027 175.900 -0.643 0.000 0.975 67 Y CA -0.824 57.062 58.100 -0.357 0.000 1.089 67 Y CB 1.030 39.484 38.460 -0.010 0.000 1.192 67 Y HN 0.029 nan 8.280 nan 0.000 0.454 68 Y N 3.186 123.168 120.300 -0.530 0.000 2.552 68 Y HA 0.316 4.866 4.550 0.000 0.000 0.337 68 Y C -0.551 175.092 175.900 -0.429 0.000 1.094 68 Y CA -1.458 56.492 58.100 -0.250 0.000 1.028 68 Y CB 1.474 39.855 38.460 -0.130 0.000 1.321 68 Y HN 0.533 nan 8.280 nan 0.000 0.456 69 D N 1.594 122.015 120.400 0.034 0.000 2.348 69 D HA 0.184 4.824 4.640 0.000 0.000 0.249 69 D C -0.049 176.291 176.300 0.066 0.000 1.110 69 D CA 0.113 54.141 54.000 0.047 0.000 0.967 69 D CB 0.808 41.696 40.800 0.147 0.000 1.139 69 D HN 0.696 nan 8.370 nan 0.000 0.466 70 N N 0.071 118.827 118.700 0.094 0.000 2.909 70 N HA -0.189 4.551 4.740 0.000 0.000 0.242 70 N C 0.945 176.552 175.510 0.161 0.000 0.975 70 N CA 0.616 53.756 53.050 0.150 0.000 0.921 70 N CB -0.787 37.781 38.487 0.134 0.000 1.112 70 N HN 0.463 nan 8.380 nan 0.000 0.581 71 R N -0.712 119.793 120.500 0.009 0.000 2.075 71 R HA 0.035 4.375 4.340 0.000 0.000 0.226 71 R C 0.122 176.364 176.300 -0.097 0.000 1.114 71 R CA 0.849 56.867 56.100 -0.137 0.000 0.972 71 R CB -0.038 30.097 30.300 -0.275 0.000 0.869 71 R HN 0.162 nan 8.270 nan 0.000 0.437 72 Y N -0.427 119.910 120.300 0.061 0.000 2.359 72 Y HA -0.007 4.543 4.550 0.000 0.000 0.330 72 Y C 0.256 176.323 175.900 0.278 0.000 1.143 72 Y CA -0.413 57.743 58.100 0.094 0.000 1.318 72 Y CB 0.371 38.865 38.460 0.058 0.000 1.234 72 Y HN -0.030 nan 8.280 nan 0.000 0.522 73 W N 0.356 121.715 121.300 0.098 0.000 2.869 73 W HA 0.476 5.136 4.660 0.000 0.000 0.345 73 W C -0.473 175.957 176.519 -0.148 0.000 1.191 73 W CA -1.353 55.959 57.345 -0.057 0.000 1.104 73 W CB 0.652 30.076 29.460 -0.061 0.000 1.471 73 W HN 0.157 nan 8.180 nan 0.000 0.612 74 T N 2.661 117.090 114.554 -0.209 0.000 2.817 74 T HA 0.288 4.638 4.350 0.000 0.000 0.293 74 T C 0.099 174.648 174.700 -0.252 0.000 0.964 74 T CA -0.486 61.347 62.100 -0.444 0.000 1.085 74 T CB 0.399 68.630 68.868 -1.061 0.000 0.921 74 T HN 0.251 nan 8.240 nan 0.000 0.502 75 M N 4.539 124.138 119.600 -0.001 0.000 2.200 75 M HA 0.200 4.680 4.480 0.000 0.000 0.355 75 M C -0.477 176.056 176.300 0.388 0.000 1.283 75 M CA -0.501 54.916 55.300 0.195 0.000 1.124 75 M CB 0.537 33.214 32.600 0.129 0.000 1.625 75 M HN 0.721 nan 8.290 nan 0.000 0.463 76 W N 8.752 130.241 121.300 0.315 0.000 2.387 76 W HA 0.209 4.869 4.660 0.000 0.000 0.310 76 W C -0.180 176.436 176.519 0.162 0.000 1.181 76 W CA -0.187 57.336 57.345 0.296 0.000 1.333 76 W CB 0.490 30.067 29.460 0.196 0.000 1.286 76 W HN 0.925 nan 8.180 nan 0.000 0.455 77 K N 1.897 122.084 120.400 -0.354 0.000 1.751 77 K HA -0.306 4.014 4.320 0.000 0.000 0.134 77 K C -0.364 176.192 176.600 -0.072 0.000 1.167 77 K CA 1.534 57.632 56.287 -0.315 0.000 0.330 77 K CB -1.369 30.861 32.500 -0.450 0.000 0.663 77 K HN 0.542 nan 8.250 nan 0.000 0.817 78 L N 0.652 121.854 121.223 -0.034 0.000 2.359 78 L HA 0.492 4.832 4.340 0.000 0.000 0.256 78 L C -2.491 174.349 176.870 -0.049 0.000 1.026 78 L CA -2.265 52.578 54.840 0.005 0.000 0.828 78 L CB 1.935 44.023 42.059 0.047 0.000 1.406 78 L HN 0.308 nan 8.230 nan 0.000 0.413 79 P HA 0.144 nan 4.420 nan 0.000 0.269 79 P C -0.676 176.309 177.300 -0.524 0.000 1.209 79 P CA 0.122 62.996 63.100 -0.377 0.000 0.776 79 P CB 0.360 31.642 31.700 -0.696 0.000 0.876 80 M N 2.722 122.160 119.600 -0.270 0.000 3.436 80 M HA 0.192 4.672 4.480 0.000 0.000 0.240 80 M C -0.474 175.773 176.300 -0.087 0.000 1.469 80 M CA -0.133 55.093 55.300 -0.122 0.000 1.622 80 M CB -0.896 31.700 32.600 -0.008 0.000 1.098 80 M HN 0.184 nan 8.290 nan 0.000 0.568 81 F N 1.162 121.168 119.950 0.093 0.000 2.608 81 F HA 0.243 4.771 4.527 0.000 0.000 0.380 81 F C 1.608 177.445 175.800 0.063 0.000 1.083 81 F CA 1.026 59.074 58.000 0.080 0.000 1.266 81 F CB -0.088 38.948 39.000 0.060 0.000 1.076 81 F HN 0.790 nan 8.300 nan 0.000 0.574 82 G N 1.340 110.288 108.800 0.245 0.000 2.162 82 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 82 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 82 G C 0.255 175.216 174.900 0.100 0.000 0.976 82 G CA -0.196 44.992 45.100 0.146 0.000 0.655 82 G HN 0.946 nan 8.290 nan 0.000 0.533 83 C N 0.776 120.133 119.300 0.095 0.000 2.629 83 C HA 0.674 5.134 4.460 0.000 0.000 0.410 83 C C 1.707 176.727 174.990 0.050 0.000 1.339 83 C CA 0.264 59.322 59.018 0.066 0.000 1.810 83 C CB -0.250 27.525 27.740 0.058 0.000 2.549 83 C HN 0.528 nan 8.230 nan 0.000 0.589 84 R N 1.800 122.323 120.500 0.039 0.000 2.531 84 R HA 0.182 4.522 4.340 0.000 0.000 0.316 84 R C -0.684 175.629 176.300 0.022 0.000 0.955 84 R CA -0.154 55.959 56.100 0.023 0.000 1.120 84 R CB 0.243 30.553 30.300 0.017 0.000 1.361 84 R HN 0.732 nan 8.270 nan 0.000 0.534 85 D N 1.379 121.796 120.400 0.030 0.000 2.427 85 D HA 0.140 4.780 4.640 0.000 0.000 0.226 85 D C -1.549 174.772 176.300 0.035 0.000 1.076 85 D CA -2.540 51.478 54.000 0.029 0.000 0.849 85 D CB 1.675 42.492 40.800 0.030 0.000 1.052 85 D HN -0.145 nan 8.370 nan 0.000 0.515 86 P HA -0.171 nan 4.420 nan 0.000 0.221 86 P C 1.465 178.789 177.300 0.041 0.000 1.145 86 P CA 0.713 63.840 63.100 0.044 0.000 0.795 86 P CB 0.223 31.951 31.700 0.046 0.000 0.775 87 M N 0.544 120.164 119.600 0.034 0.000 2.132 87 M HA -0.144 4.336 4.480 0.000 0.000 0.263 87 M C 2.347 178.668 176.300 0.034 0.000 1.065 87 M CA 1.759 57.077 55.300 0.030 0.000 1.122 87 M CB -1.714 30.902 32.600 0.026 0.000 1.365 87 M HN 0.171 nan 8.290 nan 0.000 0.411 88 Q N -0.627 119.196 119.800 0.039 0.000 2.291 88 Q HA -0.042 4.298 4.340 0.000 0.000 0.205 88 Q C 1.873 177.904 176.000 0.052 0.000 0.970 88 Q CA 1.258 57.089 55.803 0.046 0.000 0.876 88 Q CB -0.687 28.081 28.738 0.050 0.000 0.935 88 Q HN 0.301 nan 8.270 nan 0.000 0.455 89 V N 1.540 121.483 119.914 0.047 0.000 2.379 89 V HA -0.206 3.914 4.120 0.000 0.000 0.245 89 V C 2.233 178.345 176.094 0.029 0.000 1.044 89 V CA 1.349 63.675 62.300 0.045 0.000 1.036 89 V CB -0.458 31.393 31.823 0.045 0.000 0.664 89 V HN 0.341 nan 8.190 nan 0.000 0.453 90 L N -0.540 120.700 121.223 0.028 0.000 2.093 90 L HA -0.145 4.195 4.340 0.000 0.000 0.208 90 L C 2.757 179.629 176.870 0.003 0.000 1.085 90 L CA 1.508 56.356 54.840 0.015 0.000 0.755 90 L CB -0.575 41.496 42.059 0.021 0.000 0.904 90 L HN 0.244 nan 8.230 nan 0.000 0.435 91 R N -0.326 120.185 120.500 0.018 0.000 2.092 91 R HA -0.123 4.217 4.340 0.000 0.000 0.231 91 R C 2.199 178.513 176.300 0.023 0.000 1.119 91 R CA 0.873 56.986 56.100 0.021 0.000 0.970 91 R CB -0.131 30.192 30.300 0.038 0.000 0.864 91 R HN 0.267 nan 8.270 nan 0.000 0.440 92 E N 0.785 121.013 120.200 0.047 0.000 2.150 92 E HA -0.120 4.230 4.350 0.000 0.000 0.193 92 E C 1.991 178.519 176.600 -0.119 0.000 0.985 92 E CA 0.906 57.352 56.400 0.076 0.000 0.814 92 E CB -0.072 29.730 29.700 0.170 0.000 0.752 92 E HN 0.395 nan 8.360 nan 0.000 0.466 93 I N 0.381 120.884 120.570 -0.112 0.000 2.226 93 I HA -0.234 3.936 4.170 0.000 0.000 0.245 93 I C 2.289 178.281 176.117 -0.209 0.000 1.100 93 I CA 0.707 61.900 61.300 -0.180 0.000 1.374 93 I CB -0.230 37.708 38.000 -0.103 0.000 1.057 93 I HN -0.052 nan 8.210 nan 0.000 0.413 94 V N 1.036 120.871 119.914 -0.133 0.000 2.307 94 V HA -0.263 3.857 4.120 0.000 0.000 0.245 94 V C 2.736 178.734 176.094 -0.160 0.000 1.045 94 V CA 1.945 64.173 62.300 -0.120 0.000 1.024 94 V CB -0.996 30.791 31.823 -0.061 0.000 0.651 94 V HN 0.477 nan 8.190 nan 0.000 0.449 95 A N -0.909 121.831 122.820 -0.134 0.000 1.877 95 A HA -0.297 4.023 4.320 0.000 0.000 0.216 95 A C 2.445 179.765 177.584 -0.441 0.000 1.186 95 A CA 2.205 54.187 52.037 -0.091 0.000 0.620 95 A CB -1.239 17.869 19.000 0.179 0.000 0.822 95 A HN 0.608 nan 8.150 nan 0.000 0.443 96 C N -0.137 118.564 119.300 -0.998 0.000 2.442 96 C HA -0.122 4.338 4.460 0.000 0.000 0.279 96 C C 3.248 177.777 174.990 -0.767 0.000 1.237 96 C CA 2.461 60.442 59.018 -1.729 0.000 1.722 96 C CB -1.462 25.242 27.740 -1.728 0.000 2.056 96 C HN 0.752 nan 8.230 nan 0.000 0.469 97 T N -1.019 113.248 114.554 -0.478 0.000 2.881 97 T HA -0.239 4.111 4.350 0.000 0.000 0.270 97 T C 1.871 176.440 174.700 -0.219 0.000 1.068 97 T CA 1.950 63.884 62.100 -0.276 0.000 1.131 97 T CB -0.553 68.192 68.868 -0.205 0.000 0.871 97 T HN 0.756 nan 8.240 nan 0.000 0.479 98 K N 1.232 121.494 120.400 -0.231 0.000 2.103 98 K HA 0.197 4.517 4.320 0.000 0.000 0.204 98 K C 2.551 179.032 176.600 -0.198 0.000 1.052 98 K CA 0.915 57.101 56.287 -0.169 0.000 0.945 98 K CB -0.467 31.958 32.500 -0.125 0.000 0.722 98 K HN 0.409 nan 8.250 nan 0.000 0.443 99 A N 0.130 122.793 122.820 -0.261 0.000 1.970 99 A HA 0.044 4.364 4.320 0.000 0.000 0.216 99 A C 0.387 177.535 177.584 -0.728 0.000 1.170 99 A CA 0.683 52.481 52.037 -0.398 0.000 0.645 99 A CB -0.004 18.863 19.000 -0.221 0.000 0.816 99 A HN 0.266 nan 8.150 nan 0.000 0.447 100 F N -0.314 119.489 119.950 -0.245 0.000 2.531 100 F HA 0.310 4.837 4.527 0.000 0.000 0.333 100 F C -1.721 173.970 175.800 -0.182 0.000 1.292 100 F CA -1.847 56.034 58.000 -0.199 0.000 1.184 100 F CB 1.536 40.361 39.000 -0.291 0.000 1.426 100 F HN 0.066 nan 8.300 nan 0.000 0.559 101 P HA -0.113 nan 4.420 nan 0.000 0.223 101 P C 0.294 177.558 177.300 -0.060 0.000 1.151 101 P CA 1.355 64.413 63.100 -0.070 0.000 0.787 101 P CB 0.484 32.137 31.700 -0.078 0.000 0.788 102 D N -0.660 119.730 120.400 -0.018 0.000 2.363 102 D HA 0.245 4.885 4.640 0.000 0.000 0.214 102 D C 0.817 177.087 176.300 -0.049 0.000 1.093 102 D CA 0.022 54.001 54.000 -0.035 0.000 0.837 102 D CB 0.681 41.483 40.800 0.003 0.000 0.948 102 D HN 0.147 nan 8.370 nan 0.000 0.507 103 A N 0.102 122.909 122.820 -0.021 0.000 2.281 103 A HA 0.524 4.844 4.320 0.000 0.000 0.329 103 A C -0.839 176.652 177.584 -0.155 0.000 1.122 103 A CA -0.495 51.525 52.037 -0.029 0.000 0.850 103 A CB 0.774 19.836 19.000 0.103 0.000 1.207 103 A HN -0.028 nan 8.150 nan 0.000 0.495 104 Y N -0.047 120.125 120.300 -0.214 0.000 2.309 104 Y HA 0.448 4.998 4.550 0.000 0.000 0.327 104 Y C 0.226 176.048 175.900 -0.130 0.000 1.172 104 Y CA 0.401 58.353 58.100 -0.245 0.000 1.280 104 Y CB 1.383 39.627 38.460 -0.359 0.000 1.234 104 Y HN 0.329 nan 8.280 nan 0.000 0.512 105 V N 4.590 124.584 119.914 0.133 0.000 2.686 105 V HA 0.590 4.710 4.120 0.000 0.000 0.306 105 V C -0.796 175.406 176.094 0.181 0.000 1.065 105 V CA -1.171 61.244 62.300 0.192 0.000 0.894 105 V CB 2.026 33.846 31.823 -0.006 0.000 1.004 105 V HN 0.783 nan 8.190 nan 0.000 0.424 106 R N 3.622 124.254 120.500 0.219 0.000 2.744 106 R HA 0.847 5.187 4.340 0.000 0.000 0.279 106 R C -1.688 174.527 176.300 -0.141 0.000 0.977 106 R CA -0.894 55.191 56.100 -0.025 0.000 0.906 106 R CB 2.272 32.505 30.300 -0.112 0.000 1.197 106 R HN 0.532 nan 8.270 nan 0.000 0.463 107 L N 3.420 124.424 121.223 -0.365 0.000 2.275 107 L HA 0.531 4.871 4.340 0.000 0.000 0.288 107 L C -0.598 176.024 176.870 -0.413 0.000 1.046 107 L CA -0.402 54.198 54.840 -0.400 0.000 0.805 107 L CB 1.658 43.370 42.059 -0.579 0.000 1.193 107 L HN 0.668 nan 8.230 nan 0.000 0.426 108 V N 2.269 121.996 119.914 -0.312 0.000 3.126 108 V HA 1.073 5.193 4.120 0.000 0.000 0.314 108 V C -0.636 175.194 176.094 -0.440 0.000 1.138 108 V CA -0.226 61.840 62.300 -0.390 0.000 1.034 108 V CB 1.451 32.989 31.823 -0.474 0.000 1.075 108 V HN 1.194 nan 8.190 nan 0.000 0.442 109 A N 1.467 123.958 122.820 -0.548 0.000 2.488 109 A HA 0.908 5.228 4.320 0.000 0.000 0.298 109 A C -1.447 175.778 177.584 -0.600 0.000 1.044 109 A CA -0.427 51.349 52.037 -0.436 0.000 0.693 109 A CB 1.359 20.305 19.000 -0.089 0.000 1.272 109 A HN 0.849 nan 8.150 nan 0.000 0.402 110 F N 0.954 120.881 119.950 -0.039 0.000 2.470 110 F HA 0.549 5.076 4.527 0.000 0.000 0.329 110 F C 0.320 176.105 175.800 -0.024 0.000 1.072 110 F CA -0.565 57.401 58.000 -0.057 0.000 0.989 110 F CB 1.739 40.745 39.000 0.009 0.000 1.193 110 F HN 0.538 nan 8.300 nan 0.000 0.481 111 D N 1.682 122.161 120.400 0.132 0.000 2.425 111 D HA 0.086 4.726 4.640 0.000 0.000 0.240 111 D C 0.286 176.685 176.300 0.164 0.000 1.080 111 D CA -0.308 53.771 54.000 0.131 0.000 0.836 111 D CB 0.896 41.667 40.800 -0.048 0.000 1.125 111 D HN 0.657 nan 8.370 nan 0.000 0.525 112 N N 3.310 122.127 118.700 0.194 0.000 2.463 112 N HA -0.135 4.605 4.740 0.000 0.000 0.181 112 N C 0.792 176.359 175.510 0.095 0.000 1.078 112 N CA 0.535 53.667 53.050 0.136 0.000 0.902 112 N CB 0.274 38.846 38.487 0.142 0.000 0.970 112 N HN 0.372 nan 8.380 nan 0.000 0.451 113 Q N 1.050 120.915 119.800 0.108 0.000 2.089 113 Q HA 0.107 4.447 4.340 0.000 0.000 0.195 113 Q C 1.324 177.361 176.000 0.061 0.000 0.963 113 Q CA 1.142 56.994 55.803 0.081 0.000 0.834 113 Q CB -0.048 28.748 28.738 0.096 0.000 0.906 113 Q HN 0.481 nan 8.270 nan 0.000 0.452 114 K N 0.601 121.039 120.400 0.062 0.000 2.379 114 K HA 0.027 4.347 4.320 0.000 0.000 0.194 114 K C -0.024 176.595 176.600 0.032 0.000 1.031 114 K CA -0.103 56.207 56.287 0.039 0.000 1.037 114 K CB 0.320 32.836 32.500 0.027 0.000 0.824 114 K HN 0.151 nan 8.250 nan 0.000 0.516 115 Q N 1.083 120.911 119.800 0.046 0.000 2.443 115 Q HA -0.199 4.141 4.340 0.000 0.000 0.362 115 Q C -1.577 174.448 176.000 0.042 0.000 1.423 115 Q CA 0.198 56.027 55.803 0.043 0.000 1.037 115 Q CB -0.880 27.871 28.738 0.022 0.000 1.208 115 Q HN 0.117 nan 8.270 nan 0.000 0.334 116 V N 1.560 121.515 119.914 0.069 0.000 3.236 116 V HA 0.284 4.404 4.120 0.000 0.000 0.287 116 V C -1.388 174.774 176.094 0.114 0.000 1.491 116 V CA -0.450 61.894 62.300 0.073 0.000 1.037 116 V CB 2.214 34.041 31.823 0.006 0.000 1.160 116 V HN 0.542 nan 8.190 nan 0.000 0.453 117 Q N 2.168 122.041 119.800 0.121 0.000 2.297 117 Q HA 0.297 4.637 4.340 0.000 0.000 0.267 117 Q C 0.454 176.332 176.000 -0.204 0.000 1.006 117 Q CA 0.085 55.866 55.803 -0.037 0.000 0.896 117 Q CB 1.032 29.722 28.738 -0.081 0.000 1.186 117 Q HN 0.740 nan 8.270 nan 0.000 0.392 118 I N 1.465 121.807 120.570 -0.380 0.000 3.956 118 I HA 0.241 4.411 4.170 0.000 0.000 0.333 118 I C -0.198 175.665 176.117 -0.422 0.000 1.302 118 I CA -0.033 60.961 61.300 -0.510 0.000 1.122 118 I CB -0.037 37.343 38.000 -1.032 0.000 1.013 118 I HN 0.611 nan 8.210 nan 0.000 0.405 119 M N -0.624 118.786 119.600 -0.317 0.000 2.895 119 M HA 0.889 5.369 4.480 0.000 0.000 0.271 119 M C -0.650 175.568 176.300 -0.137 0.000 1.174 119 M CA -0.305 54.907 55.300 -0.147 0.000 0.816 119 M CB 1.302 33.917 32.600 0.025 0.000 1.647 119 M HN 0.145 nan 8.290 nan 0.000 0.506 120 G N 0.791 109.586 108.800 -0.010 0.000 2.376 120 G HA2 0.586 4.546 3.960 0.000 0.000 0.302 120 G HA3 0.586 4.546 3.960 0.000 0.000 0.302 120 G C -2.017 172.957 174.900 0.123 0.000 1.586 120 G CA -0.382 44.675 45.100 -0.072 0.000 0.907 120 G HN 2.065 nan 8.290 nan 0.000 0.655 121 F N -0.642 119.289 119.950 -0.032 0.000 2.744 121 F HA 0.746 5.273 4.527 0.000 0.000 0.311 121 F C -1.212 174.603 175.800 0.025 0.000 1.144 121 F CA -1.589 56.431 58.000 0.034 0.000 0.938 121 F CB 1.079 40.205 39.000 0.210 0.000 1.292 121 F HN 0.618 nan 8.300 nan 0.000 0.444 122 L N 2.558 123.887 121.223 0.176 0.000 2.453 122 L HA 0.485 4.825 4.340 0.000 0.000 0.272 122 L C 0.643 177.546 176.870 0.055 0.000 1.182 122 L CA 0.238 55.084 54.840 0.010 0.000 0.858 122 L CB 1.474 43.449 42.059 -0.139 0.000 1.120 122 L HN 0.801 nan 8.230 nan 0.000 0.474 123 V N 0.840 120.728 119.914 -0.044 0.000 3.612 123 V HA 0.363 4.483 4.120 0.000 0.000 0.268 123 V C 0.239 176.285 176.094 -0.080 0.000 1.365 123 V CA 0.010 62.293 62.300 -0.028 0.000 1.044 123 V CB -0.340 31.436 31.823 -0.080 0.000 0.820 123 V HN 0.836 nan 8.190 nan 0.000 0.444 124 Q N 1.015 120.741 119.800 -0.123 0.000 2.320 124 Q HA 0.531 4.871 4.340 0.000 0.000 0.272 124 Q C -1.337 174.483 176.000 -0.301 0.000 1.023 124 Q CA -0.634 55.057 55.803 -0.186 0.000 0.855 124 Q CB 2.850 31.489 28.738 -0.165 0.000 1.367 124 Q HN 0.536 nan 8.270 nan 0.000 0.406 125 R N 4.278 124.532 120.500 -0.409 0.000 2.561 125 R HA 0.562 4.902 4.340 0.000 0.000 0.297 125 R C -2.561 173.407 176.300 -0.553 0.000 0.969 125 R CA -1.734 53.954 56.100 -0.686 0.000 0.879 125 R CB 1.622 31.551 30.300 -0.618 0.000 1.178 125 R HN 0.448 nan 8.270 nan 0.000 0.445 126 P HA 0.007 nan 4.420 nan 0.000 0.266 126 P C -0.542 176.663 177.300 -0.157 0.000 1.195 126 P CA 0.054 62.954 63.100 -0.333 0.000 0.768 126 P CB 0.820 32.338 31.700 -0.303 0.000 0.838 127 K N 1.187 121.543 120.400 -0.074 0.000 2.280 127 K HA -0.084 4.236 4.320 0.000 0.000 0.202 127 K C 1.933 178.568 176.600 0.059 0.000 1.047 127 K CA 1.692 57.985 56.287 0.010 0.000 0.942 127 K CB -0.228 32.273 32.500 0.002 0.000 0.739 127 K HN 0.552 nan 8.250 nan 0.000 0.457 128 S N 0.587 116.310 115.700 0.038 0.000 2.489 128 S HA 0.096 4.566 4.470 0.000 0.000 0.228 128 S C 0.994 175.667 174.600 0.122 0.000 0.995 128 S CA -0.092 58.147 58.200 0.066 0.000 0.934 128 S CB -0.073 63.155 63.200 0.047 0.000 0.771 128 S HN 0.212 nan 8.310 nan 0.000 0.522 129 A N 2.132 125.050 122.820 0.163 0.000 2.566 129 A HA 0.354 4.674 4.320 0.000 0.000 0.245 129 A C 0.989 178.790 177.584 0.361 0.000 1.056 129 A CA -0.232 51.986 52.037 0.302 0.000 0.757 129 A CB 0.103 19.304 19.000 0.334 0.000 0.979 129 A HN 0.373 nan 8.150 nan 0.000 0.508 130 R N 1.611 122.270 120.500 0.265 0.000 2.572 130 R HA 0.062 4.402 4.340 0.000 0.000 0.370 130 R C -0.423 175.934 176.300 0.095 0.000 1.005 130 R CA 0.404 56.568 56.100 0.106 0.000 1.146 130 R CB 0.418 30.747 30.300 0.048 0.000 1.390 130 R HN 0.888 nan 8.270 nan 0.000 0.553 131 D N -0.175 120.387 120.400 0.269 0.000 2.358 131 D HA -0.018 4.622 4.640 0.000 0.000 0.224 131 D C 0.399 176.876 176.300 0.294 0.000 1.123 131 D CA -0.288 53.843 54.000 0.218 0.000 0.833 131 D CB -0.010 40.921 40.800 0.219 0.000 0.946 131 D HN 0.178 nan 8.370 nan 0.000 0.505 132 W N -0.245 121.109 121.300 0.089 0.000 2.962 132 W HA 0.650 5.310 4.660 0.000 0.000 0.341 132 W C -0.908 175.618 176.519 0.012 0.000 1.155 132 W CA -0.962 56.428 57.345 0.075 0.000 1.165 132 W CB 0.528 30.079 29.460 0.153 0.000 1.435 132 W HN -0.358 nan 8.180 nan 0.000 0.546 133 Q N 2.295 122.079 119.800 -0.027 0.000 2.345 133 Q HA 0.468 4.808 4.340 0.000 0.000 0.268 133 Q C -2.157 173.765 176.000 -0.130 0.000 1.054 133 Q CA -1.948 53.695 55.803 -0.267 0.000 0.835 133 Q CB 2.519 31.126 28.738 -0.218 0.000 1.339 133 Q HN 0.208 nan 8.270 nan 0.000 0.447 134 P HA 0.090 nan 4.420 nan 0.000 0.274 134 P C 0.061 177.357 177.300 -0.006 0.000 1.237 134 P CA 0.093 63.171 63.100 -0.037 0.000 0.793 134 P CB 0.760 32.391 31.700 -0.116 0.000 0.977 135 A N 3.544 126.399 122.820 0.059 0.000 1.896 135 A HA -0.295 4.025 4.320 0.000 0.000 0.220 135 A C 1.636 179.212 177.584 -0.012 0.000 1.206 135 A CA 2.789 54.848 52.037 0.038 0.000 0.647 135 A CB -1.907 17.131 19.000 0.063 0.000 0.828 135 A HN 0.776 nan 8.150 nan 0.000 0.455 136 N N -1.669 117.017 118.700 -0.023 0.000 2.521 136 N HA -0.005 4.735 4.740 0.000 0.000 0.188 136 N C 0.741 176.201 175.510 -0.083 0.000 1.146 136 N CA 0.765 53.792 53.050 -0.038 0.000 0.893 136 N CB 0.164 38.636 38.487 -0.024 0.000 0.975 136 N HN 0.290 nan 8.380 nan 0.000 0.451 137 K N 0.117 120.440 120.400 -0.127 0.000 2.387 137 K HA 0.251 4.571 4.320 0.000 0.000 0.203 137 K C 0.907 177.349 176.600 -0.265 0.000 1.030 137 K CA -0.084 56.100 56.287 -0.171 0.000 1.099 137 K CB 0.563 32.959 32.500 -0.174 0.000 0.863 137 K HN 0.257 nan 8.250 nan 0.000 0.529 138 R N 0.860 121.151 120.500 -0.347 0.000 2.189 138 R HA -0.002 4.338 4.340 0.000 0.000 0.218 138 R C 0.684 176.467 176.300 -0.861 0.000 1.074 138 R CA 0.667 56.351 56.100 -0.694 0.000 0.991 138 R CB 0.165 29.956 30.300 -0.848 0.000 0.883 138 R HN 0.065 nan 8.270 nan 0.000 0.457 139 S N -0.533 114.905 115.700 -0.436 0.000 2.548 139 S HA 0.614 5.084 4.470 0.000 0.000 0.286 139 S C -0.267 174.267 174.600 -0.111 0.000 1.098 139 S CA -0.976 57.098 58.200 -0.210 0.000 0.930 139 S CB 2.217 65.435 63.200 0.029 0.000 1.070 139 S HN -0.005 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.877 119.914 -0.061 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 140 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556