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 2ei0_1_A DATA FIRST_RESID 5 DATA SEQUENCE AAVIELGYMG ISVKDPDAWK SFATDMLGLQ VLDEGEKDRF YLRMDYWHHR DATA SEQUENCE IVVHHNGQDD LEYLGWRVAG KPEFEALGQK LIDAGYKIRI CDKVEAQERM DATA SEQUENCE VLGLMKTEDP GGNPTEIFWG PRIDMSNPFH PGRPLHGKFV TGDQGLGHCI DATA SEQUENCE VRQTDVAEAH KFYSLLGFRG DVEYRIPXXX XXTAELSFMH CNARDHSIAF DATA SEQUENCE GAMPAAKRLN HLMLEYTHME DLGYTHQQFV KNEIDIALQL GIHANDKALT DATA SEQUENCE FYGATPSGWL IEPGWRGATA IDEAEYYVGD IFGHGVEATG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.548 177.584 -0.059 0.000 1.274 5 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 5 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 6 A N 1.167 123.941 122.820 -0.076 0.000 3.389 6 A HA 0.866 5.191 4.320 0.008 0.000 0.179 6 A C -0.226 177.305 177.584 -0.090 0.000 0.848 6 A CA 0.244 52.231 52.037 -0.085 0.000 1.090 6 A CB -0.364 18.570 19.000 -0.109 0.000 1.808 6 A HN 1.683 nan 8.150 nan 0.000 0.715 7 V N 1.897 121.732 119.914 -0.132 0.000 2.585 7 V HA 0.138 4.263 4.120 0.008 0.000 0.296 7 V C 1.061 177.043 176.094 -0.186 0.000 1.035 7 V CA 1.249 63.472 62.300 -0.128 0.000 1.084 7 V CB 0.507 32.237 31.823 -0.155 0.000 0.953 7 V HN 0.682 nan 8.190 nan 0.000 0.483 8 I N 1.388 121.917 120.570 -0.068 0.000 4.288 8 I HA 0.496 4.670 4.170 0.008 0.000 0.331 8 I C 0.483 176.613 176.117 0.021 0.000 1.322 8 I CA -0.003 61.270 61.300 -0.045 0.000 1.149 8 I CB 0.418 38.415 38.000 -0.005 0.000 1.112 8 I HN 0.761 nan 8.210 nan 0.000 0.403 9 E N 1.070 121.341 120.200 0.118 0.000 2.396 9 E HA 0.310 4.665 4.350 0.008 0.000 0.280 9 E C -1.482 175.325 176.600 0.346 0.000 1.065 9 E CA -0.994 55.520 56.400 0.191 0.000 0.831 9 E CB 1.403 31.174 29.700 0.119 0.000 1.272 9 E HN 0.044 nan 8.360 nan 0.000 0.443 10 L N 2.800 124.172 121.223 0.248 0.000 2.433 10 L HA 0.403 4.748 4.340 0.008 0.000 0.284 10 L C 0.863 177.659 176.870 -0.123 0.000 1.120 10 L CA 0.921 55.656 54.840 -0.175 0.000 0.879 10 L CB 0.401 42.265 42.059 -0.326 0.000 1.232 10 L HN 0.847 nan 8.230 nan 0.000 0.454 11 G N 4.890 113.705 108.800 0.026 0.000 2.408 11 G HA2 -0.028 3.937 3.960 0.008 0.000 0.213 11 G HA3 -0.028 3.937 3.960 0.008 0.000 0.213 11 G C -0.080 174.890 174.900 0.117 0.000 1.177 11 G CA 0.985 46.223 45.100 0.230 0.000 0.802 11 G HN 0.657 nan 8.290 nan 0.000 0.533 12 Y N -1.383 118.971 120.300 0.091 0.000 2.655 12 Y HA 0.758 5.313 4.550 0.008 0.000 0.336 12 Y C -0.651 175.234 175.900 -0.025 0.000 1.154 12 Y CA -2.275 55.847 58.100 0.036 0.000 1.055 12 Y CB 1.112 39.651 38.460 0.131 0.000 1.295 12 Y HN 0.222 nan 8.280 nan 0.000 0.465 13 M N 0.911 120.645 119.600 0.224 0.000 2.520 13 M HA 0.915 5.400 4.480 0.008 0.000 0.283 13 M C -1.309 174.944 176.300 -0.078 0.000 1.237 13 M CA -0.818 54.495 55.300 0.022 0.000 0.885 13 M CB 2.598 35.096 32.600 -0.170 0.000 1.727 13 M HN 1.091 nan 8.290 nan 0.000 0.468 14 G N 2.497 110.907 108.800 -0.649 0.000 2.461 14 G HA2 0.764 4.729 3.960 0.008 0.000 0.323 14 G HA3 0.764 4.729 3.960 0.008 0.000 0.323 14 G C -1.027 173.504 174.900 -0.614 0.000 1.229 14 G CA -0.999 43.545 45.100 -0.926 0.000 0.941 14 G HN 1.039 nan 8.290 nan 0.000 0.477 15 I N -0.536 119.823 120.570 -0.351 0.000 2.892 15 I HA 0.873 5.048 4.170 0.008 0.000 0.306 15 I C -0.208 175.818 176.117 -0.152 0.000 1.078 15 I CA -1.086 60.065 61.300 -0.249 0.000 1.032 15 I CB 2.689 40.561 38.000 -0.214 0.000 1.229 15 I HN 0.488 nan 8.210 nan 0.000 0.435 16 S N 3.263 118.909 115.700 -0.090 0.000 2.536 16 S HA 0.878 5.353 4.470 0.008 0.000 0.298 16 S C -0.489 174.088 174.600 -0.039 0.000 1.083 16 S CA -0.503 57.674 58.200 -0.038 0.000 0.995 16 S CB 1.778 64.976 63.200 -0.003 0.000 1.058 16 S HN 1.205 nan 8.310 nan 0.000 0.488 17 V N 0.044 119.935 119.914 -0.040 0.000 3.007 17 V HA 0.628 4.753 4.120 0.008 0.000 0.311 17 V C 0.184 176.322 176.094 0.072 0.000 1.120 17 V CA -1.034 61.262 62.300 -0.007 0.000 0.980 17 V CB 1.764 33.480 31.823 -0.178 0.000 1.033 17 V HN 0.952 nan 8.190 nan 0.000 0.429 18 K N 0.125 120.590 120.400 0.109 0.000 2.323 18 K HA 0.199 4.524 4.320 0.008 0.000 0.197 18 K C -0.086 176.563 176.600 0.082 0.000 1.043 18 K CA 0.683 57.022 56.287 0.087 0.000 0.997 18 K CB 0.296 32.841 32.500 0.075 0.000 0.807 18 K HN 0.800 nan 8.250 nan 0.000 0.497 19 D N 0.682 121.162 120.400 0.135 0.000 2.400 19 D HA 0.129 4.774 4.640 0.008 0.000 0.272 19 D C -2.059 174.354 176.300 0.189 0.000 1.220 19 D CA -2.251 51.818 54.000 0.113 0.000 0.897 19 D CB 1.325 42.175 40.800 0.084 0.000 1.134 19 D HN -0.161 nan 8.370 nan 0.000 0.507 20 P HA -0.108 nan 4.420 nan 0.000 0.215 20 P C 0.914 178.288 177.300 0.124 0.000 1.153 20 P CA 0.832 64.039 63.100 0.178 0.000 0.853 20 P CB 0.694 32.300 31.700 -0.156 0.000 0.788 21 D N -0.030 120.371 120.400 0.002 0.000 2.123 21 D HA -0.128 4.517 4.640 0.008 0.000 0.196 21 D C 2.122 178.437 176.300 0.024 0.000 0.992 21 D CA 1.720 55.704 54.000 -0.027 0.000 0.833 21 D CB -0.810 39.966 40.800 -0.040 0.000 0.954 21 D HN 0.093 nan 8.370 nan 0.000 0.455 22 A N -0.051 122.796 122.820 0.044 0.000 1.902 22 A HA -0.169 4.156 4.320 0.008 0.000 0.217 22 A C 2.179 179.782 177.584 0.031 0.000 1.181 22 A CA 1.171 53.207 52.037 -0.001 0.000 0.623 22 A CB -1.174 17.788 19.000 -0.064 0.000 0.818 22 A HN 0.296 nan 8.150 nan 0.000 0.443 23 W N 0.300 121.645 121.300 0.074 0.000 2.388 23 W HA -0.084 4.581 4.660 0.007 0.000 0.294 23 W C 2.353 179.020 176.519 0.248 0.000 1.212 23 W CA 1.707 59.169 57.345 0.196 0.000 1.271 23 W CB 0.048 29.666 29.460 0.264 0.000 1.126 23 W HN 0.261 nan 8.180 nan 0.000 0.535 24 K N -0.410 120.179 120.400 0.316 0.000 2.026 24 K HA -0.154 4.171 4.320 0.008 0.000 0.208 24 K C 2.081 178.744 176.600 0.106 0.000 1.048 24 K CA 1.854 58.204 56.287 0.105 0.000 0.929 24 K CB -0.660 31.731 32.500 -0.181 0.000 0.713 24 K HN -0.035 nan 8.250 nan 0.000 0.439 25 S N 0.840 116.580 115.700 0.067 0.000 2.368 25 S HA -0.138 4.337 4.470 0.008 0.000 0.225 25 S C 1.649 176.278 174.600 0.048 0.000 1.030 25 S CA 1.100 59.320 58.200 0.034 0.000 0.999 25 S CB -0.342 62.860 63.200 0.003 0.000 0.844 25 S HN 0.279 nan 8.310 nan 0.000 0.459 26 F N 2.684 122.564 119.950 -0.117 0.000 2.069 26 F HA -0.157 4.376 4.527 0.009 0.000 0.298 26 F C 2.353 178.118 175.800 -0.059 0.000 1.113 26 F CA 1.232 59.111 58.000 -0.201 0.000 1.214 26 F CB -0.828 37.903 39.000 -0.448 0.000 0.978 26 F HN 0.173 nan 8.300 nan 0.000 0.474 27 A N -0.191 122.698 122.820 0.115 0.000 1.902 27 A HA -0.203 4.122 4.320 0.008 0.000 0.217 27 A C 2.257 179.886 177.584 0.074 0.000 1.181 27 A CA 2.739 54.857 52.037 0.135 0.000 0.623 27 A CB -1.605 17.636 19.000 0.403 0.000 0.818 27 A HN 0.567 nan 8.150 nan 0.000 0.443 28 T N -2.286 112.316 114.554 0.080 0.000 2.732 28 T HA -0.102 4.253 4.350 0.008 0.000 0.261 28 T C 1.417 176.135 174.700 0.030 0.000 1.040 28 T CA 1.453 63.592 62.100 0.066 0.000 1.145 28 T CB -0.472 68.421 68.868 0.043 0.000 0.866 28 T HN 0.332 nan 8.240 nan 0.000 0.427 29 D N 1.011 121.402 120.400 -0.015 0.000 2.120 29 D HA 0.070 4.715 4.640 0.008 0.000 0.202 29 D C 2.189 178.468 176.300 -0.035 0.000 0.972 29 D CA 0.934 54.924 54.000 -0.017 0.000 0.837 29 D CB -0.197 40.580 40.800 -0.039 0.000 0.989 29 D HN 0.288 nan 8.370 nan 0.000 0.469 30 M N -0.302 119.189 119.600 -0.181 0.000 2.334 30 M HA 0.105 4.590 4.480 0.008 0.000 0.266 30 M C 1.962 178.247 176.300 -0.025 0.000 1.082 30 M CA 0.824 55.973 55.300 -0.252 0.000 1.141 30 M CB -0.207 31.940 32.600 -0.756 0.000 1.380 30 M HN 0.018 nan 8.290 nan 0.000 0.440 31 L N -1.794 119.415 121.223 -0.024 0.000 2.717 31 L HA 0.340 4.685 4.340 0.008 0.000 0.239 31 L C 1.365 178.500 176.870 0.441 0.000 1.086 31 L CA 0.467 55.452 54.840 0.240 0.000 0.897 31 L CB 0.118 42.251 42.059 0.124 0.000 1.214 31 L HN 0.459 nan 8.230 nan 0.000 0.508 32 G N 1.232 110.213 108.800 0.301 0.000 2.143 32 G HA2 -0.253 3.712 3.960 0.008 0.000 0.249 32 G HA3 -0.253 3.712 3.960 0.008 0.000 0.249 32 G C 0.263 175.475 174.900 0.521 0.000 0.981 32 G CA -0.081 45.227 45.100 0.347 0.000 0.665 32 G HN 0.156 nan 8.290 nan 0.000 0.528 33 L N 0.070 121.561 121.223 0.448 0.000 2.473 33 L HA 0.364 4.708 4.340 0.008 0.000 0.268 33 L C 1.044 178.119 176.870 0.342 0.000 1.215 33 L CA 0.002 55.084 54.840 0.403 0.000 0.823 33 L CB 0.638 42.830 42.059 0.221 0.000 1.099 33 L HN 0.377 nan 8.230 nan 0.000 0.483 34 Q N 1.020 121.055 119.800 0.391 0.000 2.290 34 Q HA 0.371 4.716 4.340 0.008 0.000 0.259 34 Q C -1.318 174.822 176.000 0.233 0.000 0.941 34 Q CA -0.674 55.269 55.803 0.233 0.000 0.912 34 Q CB 1.822 30.682 28.738 0.204 0.000 1.244 34 Q HN 0.418 nan 8.270 nan 0.000 0.441 35 V N 5.388 125.410 119.914 0.179 0.000 2.461 35 V HA 0.215 4.340 4.120 0.008 0.000 0.275 35 V C -0.396 175.807 176.094 0.180 0.000 1.047 35 V CA -0.489 61.934 62.300 0.205 0.000 0.955 35 V CB 1.098 32.974 31.823 0.088 0.000 0.988 35 V HN 0.659 nan 8.190 nan 0.000 0.471 36 L N 5.353 126.730 121.223 0.256 0.000 2.319 36 L HA 0.624 4.969 4.340 0.008 0.000 0.281 36 L C -0.689 176.367 176.870 0.311 0.000 1.005 36 L CA 0.010 54.984 54.840 0.223 0.000 0.828 36 L CB 1.546 43.696 42.059 0.152 0.000 1.227 36 L HN 0.611 nan 8.230 nan 0.000 0.415 37 D N 3.544 124.070 120.400 0.210 0.000 2.414 37 D HA 0.228 4.873 4.640 0.008 0.000 0.232 37 D C 0.046 176.464 176.300 0.196 0.000 1.070 37 D CA -0.097 54.026 54.000 0.204 0.000 0.839 37 D CB 1.282 42.138 40.800 0.093 0.000 1.079 37 D HN 0.565 nan 8.370 nan 0.000 0.521 38 E N 2.119 122.476 120.200 0.262 0.000 2.437 38 E HA 0.171 4.526 4.350 0.008 0.000 0.189 38 E C 1.115 177.798 176.600 0.140 0.000 1.054 38 E CA 0.084 56.614 56.400 0.216 0.000 0.874 38 E CB 0.391 30.272 29.700 0.301 0.000 1.011 38 E HN 0.828 nan 8.360 nan 0.000 0.474 39 G N 2.094 110.963 108.800 0.114 0.000 2.148 39 G HA2 -0.308 3.657 3.960 0.008 0.000 0.254 39 G HA3 -0.308 3.657 3.960 0.008 0.000 0.254 39 G C -0.006 174.929 174.900 0.058 0.000 0.981 39 G CA 0.198 45.343 45.100 0.076 0.000 0.670 39 G HN 0.336 nan 8.290 nan 0.000 0.528 40 E N 0.008 120.240 120.200 0.053 0.000 2.360 40 E HA 0.338 4.693 4.350 0.008 0.000 0.269 40 E C 1.194 177.772 176.600 -0.036 0.000 1.022 40 E CA -0.269 56.133 56.400 0.002 0.000 0.887 40 E CB 0.740 30.426 29.700 -0.022 0.000 0.990 40 E HN 0.303 nan 8.360 nan 0.000 0.426 41 K N 1.547 121.925 120.400 -0.036 0.000 2.283 41 K HA -0.130 4.195 4.320 0.008 0.000 0.202 41 K C 0.718 177.240 176.600 -0.130 0.000 1.048 41 K CA 1.281 57.555 56.287 -0.022 0.000 0.948 41 K CB 0.146 32.650 32.500 0.006 0.000 0.742 41 K HN 0.495 nan 8.250 nan 0.000 0.458 42 D N -0.463 119.767 120.400 -0.283 0.000 2.469 42 D HA -0.007 4.638 4.640 0.008 0.000 0.215 42 D C 0.072 175.908 176.300 -0.774 0.000 1.154 42 D CA -0.266 53.469 54.000 -0.441 0.000 0.832 42 D CB 0.252 40.968 40.800 -0.139 0.000 1.008 42 D HN 0.130 nan 8.370 nan 0.000 0.506 43 R N -0.669 119.350 120.500 -0.800 0.000 2.690 43 R HA 0.543 4.888 4.340 0.008 0.000 0.269 43 R C -1.634 174.424 176.300 -0.403 0.000 1.037 43 R CA -0.947 54.745 56.100 -0.680 0.000 0.877 43 R CB 0.595 30.450 30.300 -0.743 0.000 1.255 43 R HN -0.035 nan 8.270 nan 0.000 0.467 44 F N -0.950 118.692 119.950 -0.513 0.000 2.706 44 F HA 0.752 5.283 4.527 0.008 0.000 0.328 44 F C -1.648 173.700 175.800 -0.752 0.000 1.123 44 F CA -1.429 56.276 58.000 -0.491 0.000 0.978 44 F CB 1.095 40.041 39.000 -0.091 0.000 1.404 44 F HN 0.403 nan 8.300 nan 0.000 0.497 45 Y N 0.721 121.096 120.300 0.126 0.000 2.524 45 Y HA 0.730 5.285 4.550 0.008 0.000 0.344 45 Y C -0.820 175.178 175.900 0.163 0.000 1.012 45 Y CA -1.139 56.947 58.100 -0.022 0.000 1.068 45 Y CB 2.128 40.567 38.460 -0.035 0.000 1.249 45 Y HN 0.453 nan 8.280 nan 0.000 0.468 46 L N 3.455 124.831 121.223 0.255 0.000 2.341 46 L HA 0.648 4.992 4.340 0.008 0.000 0.278 46 L C -0.488 176.514 176.870 0.221 0.000 1.005 46 L CA -0.783 54.209 54.840 0.253 0.000 0.818 46 L CB 1.766 43.946 42.059 0.202 0.000 1.259 46 L HN 0.598 nan 8.230 nan 0.000 0.418 47 R N 3.053 123.692 120.500 0.232 0.000 2.668 47 R HA 0.614 4.959 4.340 0.008 0.000 0.279 47 R C -0.021 176.348 176.300 0.114 0.000 0.976 47 R CA -0.572 55.653 56.100 0.208 0.000 0.978 47 R CB 2.199 32.676 30.300 0.295 0.000 1.133 47 R HN 0.671 nan 8.270 nan 0.000 0.484 48 M N 0.051 119.552 119.600 -0.165 0.000 2.231 48 M HA 0.129 4.614 4.480 0.008 0.000 0.347 48 M C -0.806 174.948 176.300 -0.911 0.000 0.901 48 M CA 0.067 54.952 55.300 -0.691 0.000 1.064 48 M CB 0.671 32.865 32.600 -0.676 0.000 1.861 48 M HN 0.686 nan 8.290 nan 0.000 0.638 49 D N -2.147 118.032 120.400 -0.368 0.000 3.805 49 D HA 0.041 4.686 4.640 0.008 0.000 0.358 49 D C -0.050 176.318 176.300 0.114 0.000 1.539 49 D CA -0.547 53.360 54.000 -0.155 0.000 0.948 49 D CB 0.060 40.803 40.800 -0.095 0.000 1.486 49 D HN -0.090 nan 8.370 nan 0.000 0.594 50 Y N -0.983 119.466 120.300 0.249 0.000 2.516 50 Y HA 0.219 4.773 4.550 0.007 0.000 0.291 50 Y C 0.421 176.505 175.900 0.308 0.000 1.131 50 Y CA -0.102 58.157 58.100 0.265 0.000 1.281 50 Y CB -0.077 38.518 38.460 0.224 0.000 1.013 50 Y HN 0.148 nan 8.280 nan 0.000 0.554 51 W N 0.796 122.202 121.300 0.175 0.000 2.274 51 W HA -0.081 4.583 4.660 0.007 0.000 0.345 51 W C 2.237 178.794 176.519 0.063 0.000 1.265 51 W CA 0.069 57.465 57.345 0.086 0.000 1.293 51 W CB 0.045 29.519 29.460 0.023 0.000 1.175 51 W HN 0.162 nan 8.180 nan 0.000 0.577 52 H N 1.708 120.832 119.070 0.091 0.000 2.357 52 H HA -0.178 4.382 4.556 0.008 0.000 0.296 52 H C 0.368 175.775 175.328 0.132 0.000 1.108 52 H CA 2.513 58.584 56.048 0.037 0.000 1.273 52 H CB 0.185 29.890 29.762 -0.095 0.000 1.367 52 H HN 0.560 nan 8.280 nan 0.000 0.498 53 H N -3.518 115.674 119.070 0.203 0.000 3.014 53 H HA 0.338 4.899 4.556 0.009 0.000 0.337 53 H C -0.019 175.465 175.328 0.261 0.000 1.320 53 H CA -0.939 55.210 56.048 0.168 0.000 1.128 53 H CB 1.067 30.927 29.762 0.163 0.000 1.862 53 H HN -0.039 nan 8.280 nan 0.000 0.536 54 R N 0.625 121.287 120.500 0.270 0.000 2.287 54 R HA 0.411 4.756 4.340 0.008 0.000 0.197 54 R C 0.221 176.661 176.300 0.234 0.000 0.900 54 R CA 0.220 56.409 56.100 0.148 0.000 1.052 54 R CB 0.772 31.017 30.300 -0.093 0.000 1.117 54 R HN 0.555 nan 8.270 nan 0.000 0.568 55 I N 1.257 121.966 120.570 0.232 0.000 2.498 55 I HA 0.268 4.443 4.170 0.008 0.000 0.290 55 I C -0.610 175.520 176.117 0.023 0.000 1.032 55 I CA -1.016 60.345 61.300 0.102 0.000 1.073 55 I CB 2.832 40.835 38.000 0.005 0.000 1.251 55 I HN -0.378 nan 8.210 nan 0.000 0.426 56 V N 6.678 126.532 119.914 -0.100 0.000 2.394 56 V HA 0.323 4.448 4.120 0.008 0.000 0.282 56 V C -0.006 175.739 176.094 -0.581 0.000 1.031 56 V CA -0.673 61.389 62.300 -0.396 0.000 0.881 56 V CB 1.674 33.317 31.823 -0.299 0.000 0.982 56 V HN 0.411 nan 8.190 nan 0.000 0.451 57 V N 5.341 124.726 119.914 -0.881 0.000 2.294 57 V HA 0.353 4.478 4.120 0.008 0.000 0.272 57 V C 0.039 175.661 176.094 -0.787 0.000 1.027 57 V CA -0.643 61.110 62.300 -0.912 0.000 0.823 57 V CB 0.321 31.294 31.823 -1.417 0.000 1.030 57 V HN 0.796 nan 8.190 nan 0.000 0.457 58 H N 3.759 122.607 119.070 -0.370 0.000 2.525 58 H HA 0.427 4.988 4.556 0.008 0.000 0.339 58 H C 0.059 175.375 175.328 -0.020 0.000 1.109 58 H CA -0.129 55.794 56.048 -0.207 0.000 1.352 58 H CB 1.137 30.814 29.762 -0.142 0.000 1.461 58 H HN 0.678 nan 8.280 nan 0.000 0.533 59 H N 0.917 119.994 119.070 0.011 0.000 2.437 59 H HA 0.067 4.627 4.556 0.008 0.000 0.338 59 H C 0.463 175.817 175.328 0.044 0.000 1.495 59 H CA -0.824 55.247 56.048 0.038 0.000 1.453 59 H CB 0.750 30.548 29.762 0.059 0.000 1.707 59 H HN 0.699 nan 8.280 nan 0.000 0.655 60 N N 0.114 118.930 118.700 0.193 0.000 2.714 60 N HA -0.174 4.571 4.740 0.008 0.000 0.252 60 N C -0.136 175.421 175.510 0.078 0.000 1.014 60 N CA -0.003 53.114 53.050 0.111 0.000 0.735 60 N CB -0.685 37.861 38.487 0.100 0.000 0.924 60 N HN 0.705 nan 8.380 nan 0.000 0.540 61 G N -0.509 108.336 108.800 0.075 0.000 2.795 61 G HA2 0.382 4.346 3.960 0.008 0.000 0.267 61 G HA3 0.382 4.346 3.960 0.008 0.000 0.267 61 G C 0.474 175.405 174.900 0.052 0.000 1.362 61 G CA -0.056 45.076 45.100 0.054 0.000 1.048 61 G HN 0.176 nan 8.290 nan 0.000 0.547 62 Q N -0.242 119.589 119.800 0.051 0.000 2.217 62 Q HA 0.149 4.494 4.340 0.008 0.000 0.217 62 Q C -0.554 175.507 176.000 0.101 0.000 0.844 62 Q CA -0.127 55.713 55.803 0.061 0.000 0.957 62 Q CB 0.978 29.742 28.738 0.043 0.000 1.127 62 Q HN 0.594 nan 8.270 nan 0.000 0.503 63 D N 1.920 122.397 120.400 0.127 0.000 2.723 63 D HA -0.159 4.486 4.640 0.008 0.000 0.236 63 D C -0.560 175.947 176.300 0.344 0.000 1.138 63 D CA 1.309 55.441 54.000 0.220 0.000 0.676 63 D CB -0.452 40.461 40.800 0.189 0.000 1.069 63 D HN 0.303 nan 8.370 nan 0.000 0.430 64 D N -0.973 119.572 120.400 0.241 0.000 2.664 64 D HA 0.398 5.043 4.640 0.008 0.000 0.292 64 D C -0.823 175.452 176.300 -0.042 0.000 1.214 64 D CA -0.749 53.333 54.000 0.137 0.000 0.932 64 D CB 1.127 41.966 40.800 0.066 0.000 1.420 64 D HN -0.014 nan 8.370 nan 0.000 0.471 65 L N 1.638 122.733 121.223 -0.212 0.000 2.490 65 L HA 0.169 4.514 4.340 0.008 0.000 0.274 65 L C 1.098 177.867 176.870 -0.170 0.000 1.201 65 L CA 0.795 55.479 54.840 -0.260 0.000 0.869 65 L CB 0.416 42.311 42.059 -0.275 0.000 1.123 65 L HN 0.336 nan 8.230 nan 0.000 0.484 66 E N 3.919 123.976 120.200 -0.237 0.000 2.244 66 E HA 0.104 4.459 4.350 0.008 0.000 0.196 66 E C -1.001 175.598 176.600 -0.001 0.000 0.939 66 E CA 0.738 57.043 56.400 -0.157 0.000 0.884 66 E CB 0.350 29.911 29.700 -0.231 0.000 0.850 66 E HN 0.708 nan 8.360 nan 0.000 0.481 67 Y N -1.928 118.366 120.300 -0.011 0.000 2.620 67 Y HA 0.515 5.069 4.550 0.008 0.000 0.331 67 Y C -1.113 174.771 175.900 -0.026 0.000 1.173 67 Y CA -1.120 56.991 58.100 0.018 0.000 1.076 67 Y CB 0.568 39.077 38.460 0.082 0.000 1.336 67 Y HN -0.303 nan 8.280 nan 0.000 0.459 68 L N 2.560 123.844 121.223 0.102 0.000 2.307 68 L HA 0.833 5.178 4.340 0.008 0.000 0.284 68 L C 0.323 177.028 176.870 -0.276 0.000 1.023 68 L CA -0.975 53.758 54.840 -0.178 0.000 0.810 68 L CB 2.039 43.961 42.059 -0.228 0.000 1.231 68 L HN 1.035 nan 8.230 nan 0.000 0.423 69 G N 2.249 110.659 108.800 -0.650 0.000 2.468 69 G HA2 0.451 4.416 3.960 0.008 0.000 0.315 69 G HA3 0.451 4.416 3.960 0.008 0.000 0.315 69 G C -1.646 173.018 174.900 -0.392 0.000 1.203 69 G CA -0.288 44.310 45.100 -0.837 0.000 0.962 69 G HN 0.504 nan 8.290 nan 0.000 0.476 70 W N 2.153 123.585 121.300 0.220 0.000 2.391 70 W HA 0.511 5.175 4.660 0.007 0.000 0.311 70 W C 0.761 177.261 176.519 -0.033 0.000 1.087 70 W CA -1.015 56.441 57.345 0.185 0.000 1.209 70 W CB 1.499 31.090 29.460 0.219 0.000 1.273 70 W HN 0.301 nan 8.180 nan 0.000 0.482 71 R N 2.954 123.438 120.500 -0.026 0.000 2.404 71 R HA 0.538 4.883 4.340 0.008 0.000 0.291 71 R C -0.341 175.860 176.300 -0.165 0.000 1.025 71 R CA -0.464 55.277 56.100 -0.598 0.000 0.991 71 R CB 0.930 31.016 30.300 -0.356 0.000 1.053 71 R HN 0.496 nan 8.270 nan 0.000 0.479 72 V N 0.920 120.752 119.914 -0.136 0.000 2.994 72 V HA 0.604 4.729 4.120 0.008 0.000 0.318 72 V C 0.940 177.050 176.094 0.026 0.000 1.085 72 V CA -0.112 62.190 62.300 0.003 0.000 0.998 72 V CB 1.410 33.284 31.823 0.084 0.000 1.063 72 V HN 0.944 nan 8.190 nan 0.000 0.447 73 A N 1.861 124.692 122.820 0.019 0.000 1.877 73 A HA 0.471 4.796 4.320 0.008 0.000 0.216 73 A C 1.347 178.951 177.584 0.034 0.000 1.186 73 A CA 1.790 53.842 52.037 0.025 0.000 0.620 73 A CB -0.891 18.107 19.000 -0.002 0.000 0.822 73 A HN 1.991 nan 8.150 nan 0.000 0.443 74 G N -2.710 106.058 108.800 -0.053 0.000 2.619 74 G HA2 0.397 4.362 3.960 0.008 0.000 0.305 74 G HA3 0.397 4.362 3.960 0.008 0.000 0.305 74 G C 0.300 174.804 174.900 -0.659 0.000 1.330 74 G CA 0.235 45.162 45.100 -0.288 0.000 0.789 74 G HN 0.087 nan 8.290 nan 0.000 0.487 75 K N -0.063 119.544 120.400 -1.321 0.000 2.063 75 K HA -0.051 4.274 4.320 0.008 0.000 0.208 75 K C -0.475 175.903 176.600 -0.370 0.000 1.048 75 K CA 2.084 57.682 56.287 -1.148 0.000 0.928 75 K CB -0.637 31.212 32.500 -1.085 0.000 0.713 75 K HN 0.192 nan 8.250 nan 0.000 0.442 76 P HA -0.142 nan 4.420 nan 0.000 0.215 76 P C 0.455 177.708 177.300 -0.077 0.000 1.153 76 P CA 1.473 64.492 63.100 -0.135 0.000 0.853 76 P CB 0.075 31.700 31.700 -0.125 0.000 0.788 77 E N -1.629 118.524 120.200 -0.078 0.000 2.106 77 E HA -0.134 4.221 4.350 0.008 0.000 0.192 77 E C 1.715 178.328 176.600 0.021 0.000 0.984 77 E CA 0.731 57.112 56.400 -0.033 0.000 0.806 77 E CB -1.075 28.606 29.700 -0.030 0.000 0.750 77 E HN 0.210 nan 8.360 nan 0.000 0.458 78 F N 1.864 121.752 119.950 -0.104 0.000 2.069 78 F HA -0.212 4.319 4.527 0.008 0.000 0.298 78 F C 1.907 177.703 175.800 -0.006 0.000 1.113 78 F CA 1.761 59.755 58.000 -0.011 0.000 1.214 78 F CB -0.024 39.001 39.000 0.041 0.000 0.978 78 F HN -0.036 nan 8.300 nan 0.000 0.474 79 E N 0.155 120.416 120.200 0.100 0.000 2.077 79 E HA -0.205 4.149 4.350 0.008 0.000 0.193 79 E C 2.356 178.914 176.600 -0.070 0.000 0.989 79 E CA 1.034 57.436 56.400 0.003 0.000 0.800 79 E CB -0.456 29.280 29.700 0.060 0.000 0.746 79 E HN 0.519 nan 8.360 nan 0.000 0.452 80 A N 1.220 124.005 122.820 -0.057 0.000 1.877 80 A HA -0.166 4.159 4.320 0.008 0.000 0.216 80 A C 2.160 179.691 177.584 -0.089 0.000 1.186 80 A CA 1.070 53.069 52.037 -0.063 0.000 0.620 80 A CB -0.515 18.453 19.000 -0.053 0.000 0.822 80 A HN 0.226 nan 8.150 nan 0.000 0.443 81 L N 0.221 121.374 121.223 -0.116 0.000 2.093 81 L HA 0.025 4.370 4.340 0.008 0.000 0.208 81 L C 2.341 179.109 176.870 -0.170 0.000 1.085 81 L CA 2.143 56.897 54.840 -0.142 0.000 0.755 81 L CB -1.197 40.775 42.059 -0.144 0.000 0.904 81 L HN 0.301 nan 8.230 nan 0.000 0.435 82 G N -1.203 107.457 108.800 -0.232 0.000 2.446 82 G HA2 -0.372 3.593 3.960 0.008 0.000 0.217 82 G HA3 -0.372 3.593 3.960 0.008 0.000 0.217 82 G C 1.505 176.340 174.900 -0.108 0.000 1.168 82 G CA 0.899 45.868 45.100 -0.217 0.000 0.771 82 G HN 0.453 nan 8.290 nan 0.000 0.551 83 Q N 0.399 120.147 119.800 -0.086 0.000 2.119 83 Q HA 0.019 4.364 4.340 0.008 0.000 0.201 83 Q C 2.401 178.382 176.000 -0.031 0.000 0.972 83 Q CA 1.669 57.445 55.803 -0.045 0.000 0.847 83 Q CB -0.309 28.407 28.738 -0.037 0.000 0.903 83 Q HN 0.539 nan 8.270 nan 0.000 0.433 84 K N -0.458 119.914 120.400 -0.047 0.000 2.032 84 K HA -0.144 4.181 4.320 0.008 0.000 0.209 84 K C 1.978 178.580 176.600 0.003 0.000 1.048 84 K CA 1.352 57.619 56.287 -0.033 0.000 0.927 84 K CB -0.200 32.262 32.500 -0.063 0.000 0.712 84 K HN 0.265 nan 8.250 nan 0.000 0.441 85 L N 0.744 121.960 121.223 -0.012 0.000 2.046 85 L HA -0.200 4.145 4.340 0.008 0.000 0.208 85 L C 2.372 179.337 176.870 0.157 0.000 1.077 85 L CA 1.134 56.021 54.840 0.079 0.000 0.747 85 L CB -0.306 41.747 42.059 -0.010 0.000 0.896 85 L HN 0.226 nan 8.230 nan 0.000 0.432 86 I N -0.217 120.392 120.570 0.064 0.000 2.142 86 I HA -0.319 3.856 4.170 0.008 0.000 0.240 86 I C 2.057 178.194 176.117 0.033 0.000 1.078 86 I CA 1.337 62.665 61.300 0.047 0.000 1.343 86 I CB -0.442 37.567 38.000 0.016 0.000 1.046 86 I HN 0.275 nan 8.210 nan 0.000 0.405 87 D N 1.063 121.476 120.400 0.023 0.000 2.182 87 D HA -0.138 4.506 4.640 0.008 0.000 0.201 87 D C 1.986 178.290 176.300 0.007 0.000 0.986 87 D CA 1.439 55.444 54.000 0.009 0.000 0.847 87 D CB -0.136 40.665 40.800 0.003 0.000 0.942 87 D HN 0.375 nan 8.370 nan 0.000 0.467 88 A N -0.618 122.228 122.820 0.043 0.000 2.251 88 A HA 0.437 4.762 4.320 0.008 0.000 0.209 88 A C 1.766 179.266 177.584 -0.141 0.000 1.187 88 A CA 1.022 53.072 52.037 0.021 0.000 0.823 88 A CB -0.080 19.027 19.000 0.179 0.000 0.846 88 A HN 0.249 nan 8.150 nan 0.000 0.486 89 G N -2.361 106.376 108.800 -0.105 0.000 2.175 89 G HA2 -0.265 3.700 3.960 0.008 0.000 0.244 89 G HA3 -0.265 3.700 3.960 0.008 0.000 0.244 89 G C -0.018 174.745 174.900 -0.227 0.000 0.982 89 G CA 0.152 45.142 45.100 -0.183 0.000 0.641 89 G HN 0.412 nan 8.290 nan 0.000 0.527 90 Y N 0.830 121.135 120.300 0.009 0.000 2.326 90 Y HA 0.512 5.068 4.550 0.009 0.000 0.333 90 Y C 1.207 177.114 175.900 0.012 0.000 1.240 90 Y CA -0.061 58.053 58.100 0.023 0.000 1.365 90 Y CB 0.705 39.215 38.460 0.083 0.000 1.289 90 Y HN -0.030 nan 8.280 nan 0.000 0.548 91 K N 4.551 125.052 120.400 0.169 0.000 2.253 91 K HA 0.448 4.773 4.320 0.008 0.000 0.277 91 K C -0.751 175.907 176.600 0.096 0.000 1.053 91 K CA -0.339 56.003 56.287 0.090 0.000 0.892 91 K CB 0.537 33.066 32.500 0.049 0.000 1.102 91 K HN 0.596 nan 8.250 nan 0.000 0.469 92 I N -0.820 119.795 120.570 0.075 0.000 2.892 92 I HA 0.594 4.769 4.170 0.008 0.000 0.306 92 I C -0.998 175.149 176.117 0.050 0.000 1.078 92 I CA -1.230 60.108 61.300 0.063 0.000 1.032 92 I CB 2.235 40.262 38.000 0.045 0.000 1.229 92 I HN 0.440 nan 8.210 nan 0.000 0.435 93 R N 4.733 125.268 120.500 0.057 0.000 2.532 93 R HA 0.546 4.891 4.340 0.008 0.000 0.297 93 R C -1.416 174.936 176.300 0.086 0.000 0.984 93 R CA -0.762 55.374 56.100 0.060 0.000 0.884 93 R CB 1.460 31.792 30.300 0.054 0.000 1.182 93 R HN 0.640 nan 8.270 nan 0.000 0.442 94 I N 4.528 125.155 120.570 0.095 0.000 2.396 94 I HA 0.124 4.299 4.170 0.008 0.000 0.289 94 I C 0.455 176.656 176.117 0.140 0.000 1.056 94 I CA -0.605 60.790 61.300 0.158 0.000 1.365 94 I CB 0.283 38.386 38.000 0.172 0.000 1.407 94 I HN 0.633 nan 8.210 nan 0.000 0.509 95 C N 5.999 125.394 119.300 0.160 0.000 2.539 95 C HA 0.231 4.696 4.460 0.008 0.000 0.392 95 C C 0.870 175.907 174.990 0.078 0.000 1.269 95 C CA -0.652 58.425 59.018 0.098 0.000 2.250 95 C CB 0.394 28.184 27.740 0.082 0.000 2.584 95 C HN 0.836 nan 8.230 nan 0.000 0.589 96 D N 1.278 121.704 120.400 0.044 0.000 2.414 96 D HA 0.137 4.782 4.640 0.008 0.000 0.251 96 D C 0.749 177.050 176.300 0.002 0.000 1.252 96 D CA -0.446 53.570 54.000 0.027 0.000 0.999 96 D CB 0.503 41.313 40.800 0.018 0.000 1.093 96 D HN 0.499 nan 8.370 nan 0.000 0.515 97 K N -0.695 119.699 120.400 -0.010 0.000 2.057 97 K HA -0.080 4.245 4.320 0.008 0.000 0.207 97 K C 1.985 178.556 176.600 -0.047 0.000 1.049 97 K CA 0.913 57.179 56.287 -0.035 0.000 0.931 97 K CB -0.334 32.147 32.500 -0.032 0.000 0.714 97 K HN 0.215 nan 8.250 nan 0.000 0.440 98 V N 1.752 121.646 119.914 -0.034 0.000 2.287 98 V HA -0.281 3.844 4.120 0.008 0.000 0.248 98 V C 2.105 178.171 176.094 -0.047 0.000 1.053 98 V CA 1.854 64.131 62.300 -0.038 0.000 1.027 98 V CB -0.363 31.445 31.823 -0.026 0.000 0.646 98 V HN 0.351 nan 8.190 nan 0.000 0.447 99 E N -0.381 119.796 120.200 -0.038 0.000 2.077 99 E HA -0.182 4.173 4.350 0.008 0.000 0.193 99 E C 2.318 178.877 176.600 -0.068 0.000 0.989 99 E CA 1.203 57.576 56.400 -0.045 0.000 0.800 99 E CB -0.275 29.411 29.700 -0.023 0.000 0.746 99 E HN 0.602 nan 8.360 nan 0.000 0.452 100 A N 1.008 123.787 122.820 -0.068 0.000 1.902 100 A HA -0.256 4.069 4.320 0.008 0.000 0.217 100 A C 2.006 179.501 177.584 -0.148 0.000 1.181 100 A CA 1.417 53.389 52.037 -0.108 0.000 0.623 100 A CB -0.449 18.476 19.000 -0.126 0.000 0.818 100 A HN 0.202 nan 8.150 nan 0.000 0.443 101 Q N -0.888 118.836 119.800 -0.127 0.000 2.170 101 Q HA -0.203 4.142 4.340 0.008 0.000 0.203 101 Q C 2.084 178.004 176.000 -0.134 0.000 0.976 101 Q CA 1.419 57.140 55.803 -0.137 0.000 0.858 101 Q CB -0.164 28.509 28.738 -0.107 0.000 0.907 101 Q HN 0.866 nan 8.270 nan 0.000 0.433 102 E N 0.700 120.836 120.200 -0.106 0.000 2.085 102 E HA -0.215 4.140 4.350 0.008 0.000 0.194 102 E C 1.622 178.152 176.600 -0.117 0.000 0.994 102 E CA 0.874 57.222 56.400 -0.087 0.000 0.801 102 E CB 0.229 29.889 29.700 -0.066 0.000 0.743 102 E HN 0.126 nan 8.360 nan 0.000 0.453 103 R N -0.378 120.013 120.500 -0.182 0.000 2.299 103 R HA 0.097 4.442 4.340 0.008 0.000 0.197 103 R C 0.650 176.758 176.300 -0.320 0.000 0.971 103 R CA 0.407 56.330 56.100 -0.295 0.000 1.030 103 R CB -0.338 29.726 30.300 -0.394 0.000 0.932 103 R HN 0.355 nan 8.270 nan 0.000 0.477 104 M N 0.456 119.897 119.600 -0.264 0.000 2.353 104 M HA -0.181 4.304 4.480 0.008 0.000 0.202 104 M C -0.475 175.622 176.300 -0.338 0.000 0.434 104 M CA 0.446 55.566 55.300 -0.300 0.000 0.477 104 M CB -1.601 30.794 32.600 -0.342 0.000 1.592 104 M HN -0.013 nan 8.290 nan 0.000 0.895 105 V N -3.196 116.528 119.914 -0.317 0.000 3.102 105 V HA 0.578 4.703 4.120 0.008 0.000 0.312 105 V C 0.733 176.581 176.094 -0.410 0.000 1.135 105 V CA -1.139 60.968 62.300 -0.322 0.000 1.022 105 V CB 2.138 33.827 31.823 -0.223 0.000 1.056 105 V HN 0.399 nan 8.190 nan 0.000 0.436 106 L N 1.340 122.166 121.223 -0.662 0.000 2.270 106 L HA 0.485 4.829 4.340 0.008 0.000 0.210 106 L C 1.205 177.504 176.870 -0.951 0.000 1.104 106 L CA 1.426 55.717 54.840 -0.914 0.000 0.804 106 L CB -0.136 41.054 42.059 -1.448 0.000 0.937 106 L HN 0.972 nan 8.230 nan 0.000 0.450 107 G N -0.095 108.027 108.800 -1.130 0.000 2.719 107 G HA2 0.566 4.531 3.960 0.008 0.000 0.298 107 G HA3 0.566 4.531 3.960 0.008 0.000 0.298 107 G C -2.169 172.483 174.900 -0.414 0.000 1.411 107 G CA -0.234 44.399 45.100 -0.779 0.000 0.991 107 G HN -0.158 nan 8.290 nan 0.000 0.509 108 L N 2.011 123.221 121.223 -0.022 0.000 2.493 108 L HA 0.876 5.221 4.340 0.008 0.000 0.265 108 L C -0.409 176.769 176.870 0.514 0.000 0.954 108 L CA -0.846 54.184 54.840 0.318 0.000 0.844 108 L CB 2.094 44.239 42.059 0.144 0.000 1.302 108 L HN 0.849 nan 8.230 nan 0.000 0.405 109 M N 2.391 122.311 119.600 0.533 0.000 2.572 109 M HA 0.694 5.179 4.480 0.008 0.000 0.299 109 M C -1.570 174.862 176.300 0.220 0.000 1.205 109 M CA -0.683 54.799 55.300 0.302 0.000 0.876 109 M CB 2.505 35.188 32.600 0.138 0.000 1.728 109 M HN 0.447 nan 8.290 nan 0.000 0.458 110 K N 0.925 121.413 120.400 0.147 0.000 2.316 110 K HA 0.799 5.124 4.320 0.008 0.000 0.251 110 K C -1.004 175.658 176.600 0.103 0.000 0.934 110 K CA -0.638 55.723 56.287 0.123 0.000 0.802 110 K CB 2.609 35.157 32.500 0.081 0.000 1.171 110 K HN 0.863 nan 8.250 nan 0.000 0.426 111 T N 0.561 115.181 114.554 0.110 0.000 2.648 111 T HA 0.312 4.667 4.350 0.008 0.000 0.304 111 T C -1.711 173.014 174.700 0.041 0.000 1.312 111 T CA -0.642 61.507 62.100 0.081 0.000 1.023 111 T CB 1.384 70.321 68.868 0.114 0.000 1.612 111 T HN 0.552 nan 8.240 nan 0.000 0.487 112 E N 1.479 121.653 120.200 -0.044 0.000 2.293 112 E HA 0.412 4.767 4.350 0.008 0.000 0.270 112 E C -1.229 175.127 176.600 -0.407 0.000 0.879 112 E CA -0.910 55.413 56.400 -0.129 0.000 0.756 112 E CB 1.661 31.305 29.700 -0.094 0.000 1.208 112 E HN 0.755 nan 8.360 nan 0.000 0.428 113 D N 1.971 122.056 120.400 -0.525 0.000 2.384 113 D HA 0.057 4.702 4.640 0.008 0.000 0.244 113 D C -1.843 174.076 176.300 -0.636 0.000 1.251 113 D CA -1.646 51.715 54.000 -1.065 0.000 0.961 113 D CB 0.280 40.620 40.800 -0.766 0.000 1.116 113 D HN 0.058 nan 8.370 nan 0.000 0.484 114 P HA 0.074 nan 4.420 nan 0.000 0.225 114 P C 1.220 178.394 177.300 -0.209 0.000 1.148 114 P CA 1.445 64.367 63.100 -0.298 0.000 0.779 114 P CB 0.033 31.605 31.700 -0.213 0.000 0.780 115 G N -1.376 107.293 108.800 -0.218 0.000 2.985 115 G HA2 0.254 4.219 3.960 0.008 0.000 0.209 115 G HA3 0.254 4.219 3.960 0.008 0.000 0.209 115 G C 1.112 175.946 174.900 -0.110 0.000 1.165 115 G CA 0.383 45.396 45.100 -0.146 0.000 0.776 115 G HN 0.377 nan 8.290 nan 0.000 0.541 116 G N -0.095 108.628 108.800 -0.128 0.000 2.141 116 G HA2 -0.264 3.700 3.960 0.008 0.000 0.242 116 G HA3 -0.264 3.700 3.960 0.008 0.000 0.242 116 G C 0.103 174.965 174.900 -0.063 0.000 0.982 116 G CA -0.163 44.884 45.100 -0.088 0.000 0.662 116 G HN 0.436 nan 8.290 nan 0.000 0.527 117 N N 1.898 120.559 118.700 -0.065 0.000 2.430 117 N HA 0.385 5.130 4.740 0.008 0.000 0.265 117 N C -2.788 172.734 175.510 0.020 0.000 1.100 117 N CA -1.006 52.038 53.050 -0.010 0.000 0.961 117 N CB 1.268 39.771 38.487 0.026 0.000 1.075 117 N HN 0.113 nan 8.380 nan 0.000 0.478 118 P HA 0.084 nan 4.420 nan 0.000 0.267 118 P C -0.580 176.823 177.300 0.171 0.000 1.205 118 P CA 0.364 63.521 63.100 0.095 0.000 0.765 118 P CB 0.544 32.316 31.700 0.120 0.000 0.828 119 T N 3.393 118.059 114.554 0.187 0.000 2.879 119 T HA 0.333 4.687 4.350 0.008 0.000 0.290 119 T C -0.577 174.303 174.700 0.299 0.000 0.993 119 T CA -0.663 61.622 62.100 0.309 0.000 0.975 119 T CB 1.106 70.179 68.868 0.342 0.000 0.981 119 T HN 0.300 nan 8.240 nan 0.000 0.439 120 E N 2.538 122.937 120.200 0.333 0.000 2.212 120 E HA 0.610 4.965 4.350 0.008 0.000 0.268 120 E C -0.777 176.083 176.600 0.434 0.000 0.902 120 E CA -0.803 55.787 56.400 0.316 0.000 0.779 120 E CB 2.370 32.224 29.700 0.257 0.000 1.172 120 E HN 0.471 nan 8.360 nan 0.000 0.409 121 I N 3.345 124.179 120.570 0.439 0.000 2.465 121 I HA 0.459 4.634 4.170 0.008 0.000 0.291 121 I C -0.782 175.737 176.117 0.671 0.000 1.014 121 I CA -0.870 60.716 61.300 0.477 0.000 1.093 121 I CB 0.791 38.958 38.000 0.278 0.000 1.267 121 I HN 0.464 nan 8.210 nan 0.000 0.431 122 F N 5.391 125.616 119.950 0.459 0.000 2.662 122 F HA 0.823 5.355 4.527 0.008 0.000 0.312 122 F C -1.916 174.118 175.800 0.390 0.000 1.113 122 F CA -1.017 57.214 58.000 0.385 0.000 0.951 122 F CB 1.498 40.657 39.000 0.265 0.000 1.344 122 F HN 0.519 nan 8.300 nan 0.000 0.462 123 W N 0.395 121.733 121.300 0.063 0.000 2.950 123 W HA 0.632 5.296 4.660 0.007 0.000 0.340 123 W C -0.104 176.474 176.519 0.099 0.000 1.139 123 W CA -1.807 55.499 57.345 -0.066 0.000 1.188 123 W CB 1.253 30.649 29.460 -0.106 0.000 1.426 123 W HN 1.520 nan 8.180 nan 0.000 0.531 124 G N 2.985 111.865 108.800 0.135 0.000 2.546 124 G HA2 -0.188 3.777 3.960 0.008 0.000 0.285 124 G HA3 -0.188 3.777 3.960 0.008 0.000 0.285 124 G C -2.232 172.583 174.900 -0.142 0.000 1.105 124 G CA -0.659 44.373 45.100 -0.115 0.000 1.189 124 G HN 0.473 nan 8.290 nan 0.000 0.534 125 P HA 0.245 nan 4.420 nan 0.000 0.274 125 P C 0.155 177.186 177.300 -0.447 0.000 1.237 125 P CA -0.444 62.453 63.100 -0.339 0.000 0.793 125 P CB 0.849 32.032 31.700 -0.861 0.000 0.977 126 R N 2.470 122.709 120.500 -0.435 0.000 2.267 126 R HA 0.316 4.661 4.340 0.008 0.000 0.319 126 R C -0.481 175.620 176.300 -0.330 0.000 1.067 126 R CA -0.405 55.498 56.100 -0.329 0.000 0.936 126 R CB 0.008 30.140 30.300 -0.279 0.000 1.006 126 R HN 0.349 nan 8.270 nan 0.000 0.452 127 I N 4.262 124.679 120.570 -0.256 0.000 2.362 127 I HA 0.195 4.370 4.170 0.008 0.000 0.289 127 I C -0.577 175.529 176.117 -0.017 0.000 0.994 127 I CA -0.837 60.366 61.300 -0.161 0.000 1.158 127 I CB 1.635 39.524 38.000 -0.185 0.000 1.315 127 I HN 0.573 nan 8.210 nan 0.000 0.451 128 D N 7.192 127.654 120.400 0.104 0.000 2.564 128 D HA 0.207 4.852 4.640 0.008 0.000 0.226 128 D C 1.350 177.767 176.300 0.194 0.000 1.149 128 D CA -0.340 53.739 54.000 0.131 0.000 0.994 128 D CB 1.067 41.963 40.800 0.160 0.000 1.029 128 D HN 0.252 nan 8.370 nan 0.000 0.517 129 M N 0.200 119.829 119.600 0.049 0.000 2.267 129 M HA -0.138 4.347 4.480 0.008 0.000 0.263 129 M C 1.998 178.347 176.300 0.081 0.000 1.063 129 M CA 0.962 56.211 55.300 -0.084 0.000 1.090 129 M CB -0.937 31.536 32.600 -0.211 0.000 1.392 129 M HN 0.182 nan 8.290 nan 0.000 0.422 130 S N -0.501 115.253 115.700 0.091 0.000 2.515 130 S HA -0.050 4.425 4.470 0.008 0.000 0.231 130 S C 0.901 175.584 174.600 0.137 0.000 0.987 130 S CA 0.546 58.803 58.200 0.095 0.000 0.936 130 S CB -0.374 62.860 63.200 0.057 0.000 0.766 130 S HN 0.435 nan 8.310 nan 0.000 0.528 131 N N 2.700 121.519 118.700 0.198 0.000 2.804 131 N HA 0.420 5.165 4.740 0.008 0.000 0.251 131 N C -3.116 172.521 175.510 0.212 0.000 1.250 131 N CA -2.170 50.980 53.050 0.166 0.000 0.820 131 N CB 1.066 39.629 38.487 0.127 0.000 1.156 131 N HN 0.127 nan 8.380 nan 0.000 0.512 132 P HA 0.046 nan 4.420 nan 0.000 0.269 132 P C -0.014 177.301 177.300 0.025 0.000 1.209 132 P CA -0.306 62.803 63.100 0.014 0.000 0.776 132 P CB 0.421 32.146 31.700 0.042 0.000 0.876 133 F N 2.940 122.773 119.950 -0.196 0.000 2.629 133 F HA 0.032 4.564 4.527 0.008 0.000 0.377 133 F C 0.212 176.063 175.800 0.086 0.000 1.101 133 F CA 0.694 58.673 58.000 -0.034 0.000 1.301 133 F CB -0.088 38.881 39.000 -0.052 0.000 1.062 133 F HN 0.367 nan 8.300 nan 0.000 0.583 134 H N 7.274 125.887 119.070 -0.761 0.000 3.092 134 H HA 0.434 4.994 4.556 0.008 0.000 0.308 134 H C -2.700 172.104 175.328 -0.874 0.000 1.047 134 H CA -2.487 53.164 56.048 -0.661 0.000 1.466 134 H CB 1.034 30.626 29.762 -0.283 0.000 1.597 134 H HN 0.345 nan 8.280 nan 0.000 0.512 135 P HA 0.101 nan 4.420 nan 0.000 0.272 135 P C 0.986 178.055 177.300 -0.385 0.000 1.230 135 P CA 0.066 62.747 63.100 -0.698 0.000 0.788 135 P CB 1.009 32.532 31.700 -0.296 0.000 0.949 136 G N 1.362 110.100 108.800 -0.104 0.000 2.679 136 G HA2 -0.059 3.905 3.960 0.008 0.000 0.212 136 G HA3 -0.059 3.905 3.960 0.008 0.000 0.212 136 G C 0.649 175.505 174.900 -0.072 0.000 1.137 136 G CA 0.109 45.174 45.100 -0.058 0.000 0.787 136 G HN 0.702 nan 8.290 nan 0.000 0.534 137 R N -1.356 119.091 120.500 -0.089 0.000 2.764 137 R HA 0.553 4.898 4.340 0.008 0.000 0.270 137 R C -3.423 172.770 176.300 -0.179 0.000 1.014 137 R CA -1.923 54.116 56.100 -0.102 0.000 0.904 137 R CB 0.496 30.783 30.300 -0.022 0.000 1.236 137 R HN -0.246 nan 8.270 nan 0.000 0.466 138 P HA 0.086 nan 4.420 nan 0.000 0.264 138 P C -0.976 176.131 177.300 -0.321 0.000 1.193 138 P CA 0.098 63.032 63.100 -0.275 0.000 0.763 138 P CB 0.465 31.992 31.700 -0.289 0.000 0.810 139 L N 3.196 124.243 121.223 -0.294 0.000 2.362 139 L HA 0.337 4.682 4.340 0.008 0.000 0.271 139 L C 1.719 178.379 176.870 -0.351 0.000 1.002 139 L CA -0.876 53.793 54.840 -0.285 0.000 0.818 139 L CB 1.610 43.585 42.059 -0.140 0.000 1.298 139 L HN 0.544 nan 8.230 nan 0.000 0.420 140 H N 1.530 120.418 119.070 -0.304 0.000 2.389 140 H HA -0.017 4.544 4.556 0.008 0.000 0.299 140 H C 0.936 175.913 175.328 -0.584 0.000 1.081 140 H CA 1.242 57.077 56.048 -0.355 0.000 1.345 140 H CB 0.713 30.292 29.762 -0.306 0.000 1.393 140 H HN 0.786 nan 8.280 nan 0.000 0.520 141 G N -0.247 108.267 108.800 -0.476 0.000 3.340 141 G HA2 0.459 4.424 3.960 0.008 0.000 0.176 141 G HA3 0.459 4.424 3.960 0.008 0.000 0.176 141 G C -0.363 174.460 174.900 -0.129 0.000 1.103 141 G CA -0.285 44.489 45.100 -0.544 0.000 0.779 141 G HN 0.283 nan 8.290 nan 0.000 0.673 142 K N -1.814 118.578 120.400 -0.014 0.000 2.128 142 K HA 0.653 4.978 4.320 0.008 0.000 0.254 142 K C -1.492 175.010 176.600 -0.163 0.000 0.872 142 K CA -0.848 55.434 56.287 -0.008 0.000 0.733 142 K CB 0.764 33.327 32.500 0.106 0.000 1.521 142 K HN 0.245 nan 8.250 nan 0.000 0.406 143 F N 0.737 120.675 119.950 -0.020 0.000 2.440 143 F HA 0.406 4.938 4.527 0.008 0.000 0.328 143 F C -0.086 175.686 175.800 -0.047 0.000 1.070 143 F CA -0.916 57.039 58.000 -0.076 0.000 1.011 143 F CB 2.025 40.875 39.000 -0.251 0.000 1.226 143 F HN 0.055 nan 8.300 nan 0.000 0.491 144 V N 2.204 122.222 119.914 0.175 0.000 2.368 144 V HA 0.298 4.423 4.120 0.008 0.000 0.266 144 V C 0.287 176.398 176.094 0.027 0.000 1.045 144 V CA 0.232 62.585 62.300 0.090 0.000 0.899 144 V CB 0.192 32.058 31.823 0.072 0.000 1.006 144 V HN 1.060 nan 8.190 nan 0.000 0.470 145 T N 1.886 116.437 114.554 -0.004 0.000 2.232 145 T HA 0.683 5.037 4.350 0.008 0.000 0.164 145 T C 1.132 175.809 174.700 -0.038 0.000 0.764 145 T CA 0.695 62.746 62.100 -0.080 0.000 0.938 145 T CB 0.117 68.872 68.868 -0.188 0.000 2.863 145 T HN 1.342 nan 8.240 nan 0.000 0.384 146 G N 2.616 111.406 108.800 -0.016 0.000 2.611 146 G HA2 -0.375 3.589 3.960 0.008 0.000 0.301 146 G HA3 -0.375 3.589 3.960 0.008 0.000 0.301 146 G C 0.405 175.339 174.900 0.056 0.000 1.233 146 G CA 1.293 46.430 45.100 0.062 0.000 0.993 146 G HN 1.181 nan 8.290 nan 0.000 0.553 147 D N 0.422 120.860 120.400 0.064 0.000 2.392 147 D HA 0.026 4.671 4.640 0.008 0.000 0.228 147 D C 1.987 178.310 176.300 0.039 0.000 1.003 147 D CA 1.643 55.679 54.000 0.061 0.000 0.917 147 D CB -0.208 40.624 40.800 0.054 0.000 0.890 147 D HN 0.687 nan 8.370 nan 0.000 0.532 148 Q N -0.034 119.778 119.800 0.020 0.000 2.319 148 Q HA 0.292 4.637 4.340 0.008 0.000 0.202 148 Q C 0.981 176.978 176.000 -0.004 0.000 0.896 148 Q CA 0.183 55.994 55.803 0.013 0.000 0.942 148 Q CB 0.599 29.341 28.738 0.006 0.000 1.083 148 Q HN 0.385 nan 8.270 nan 0.000 0.510 149 G N 1.429 110.203 108.800 -0.044 0.000 2.697 149 G HA2 -0.324 3.641 3.960 0.008 0.000 0.240 149 G HA3 -0.324 3.641 3.960 0.008 0.000 0.240 149 G C 0.367 175.157 174.900 -0.182 0.000 1.346 149 G CA 0.021 45.049 45.100 -0.120 0.000 0.887 149 G HN 0.334 nan 8.290 nan 0.000 0.569 150 L N -1.530 119.555 121.223 -0.230 0.000 2.313 150 L HA 0.616 4.960 4.340 0.008 0.000 0.214 150 L C 1.446 178.201 176.870 -0.191 0.000 1.119 150 L CA 2.177 56.863 54.840 -0.258 0.000 0.809 150 L CB -0.661 41.234 42.059 -0.273 0.000 0.933 150 L HN 2.379 nan 8.230 nan 0.000 0.449 151 G N -1.194 107.529 108.800 -0.128 0.000 2.368 151 G HA2 0.221 4.186 3.960 0.008 0.000 0.269 151 G HA3 0.221 4.186 3.960 0.008 0.000 0.269 151 G C -1.588 173.295 174.900 -0.028 0.000 1.291 151 G CA -0.244 44.783 45.100 -0.121 0.000 0.903 151 G HN 0.741 nan 8.290 nan 0.000 0.483 152 H N -1.902 117.137 119.070 -0.052 0.000 2.865 152 H HA 0.790 5.351 4.556 0.007 0.000 0.372 152 H C -1.382 173.915 175.328 -0.052 0.000 1.173 152 H CA -0.774 55.266 56.048 -0.015 0.000 1.147 152 H CB 1.824 31.568 29.762 -0.030 0.000 1.805 152 H HN 0.713 nan 8.280 nan 0.000 0.553 153 C N 2.254 121.652 119.300 0.164 0.000 2.634 153 C HA 0.475 4.940 4.460 0.008 0.000 0.313 153 C C -0.323 174.646 174.990 -0.034 0.000 1.198 153 C CA -0.606 58.400 59.018 -0.021 0.000 1.605 153 C CB 0.892 28.588 27.740 -0.073 0.000 2.196 153 C HN 0.629 nan 8.230 nan 0.000 0.486 154 I N 3.257 123.692 120.570 -0.225 0.000 2.354 154 I HA 0.553 4.728 4.170 0.008 0.000 0.292 154 I C 0.178 176.255 176.117 -0.068 0.000 0.989 154 I CA 0.086 61.298 61.300 -0.146 0.000 1.188 154 I CB 1.389 39.291 38.000 -0.163 0.000 1.342 154 I HN 0.555 nan 8.210 nan 0.000 0.457 155 V N 3.859 123.780 119.914 0.011 0.000 2.864 155 V HA 0.656 4.781 4.120 0.008 0.000 0.314 155 V C 0.067 176.184 176.094 0.038 0.000 1.073 155 V CA -1.250 61.059 62.300 0.014 0.000 0.956 155 V CB 1.679 33.517 31.823 0.025 0.000 1.023 155 V HN 0.749 nan 8.190 nan 0.000 0.435 156 R N 2.187 122.692 120.500 0.009 0.000 2.570 156 R HA 0.332 4.677 4.340 0.008 0.000 0.277 156 R C -0.693 175.584 176.300 -0.039 0.000 1.039 156 R CA 0.071 56.173 56.100 0.002 0.000 1.065 156 R CB 0.429 30.727 30.300 -0.003 0.000 0.964 156 R HN 0.874 nan 8.270 nan 0.000 0.428 157 Q N 1.672 121.444 119.800 -0.047 0.000 2.421 157 Q HA 0.182 4.527 4.340 0.008 0.000 0.280 157 Q C 0.226 176.186 176.000 -0.067 0.000 1.085 157 Q CA -0.468 55.266 55.803 -0.115 0.000 0.807 157 Q CB 2.227 30.819 28.738 -0.243 0.000 1.405 157 Q HN 0.871 nan 8.270 nan 0.000 0.419 158 T N -3.575 110.933 114.554 -0.077 0.000 3.034 158 T HA 0.110 4.465 4.350 0.008 0.000 0.248 158 T C 0.202 174.876 174.700 -0.043 0.000 1.040 158 T CA 0.280 62.351 62.100 -0.048 0.000 1.107 158 T CB 0.371 69.212 68.868 -0.046 0.000 0.932 158 T HN 0.355 nan 8.240 nan 0.000 0.474 159 D N 0.978 121.339 120.400 -0.064 0.000 2.421 159 D HA 0.354 4.999 4.640 0.008 0.000 0.254 159 D C 1.013 177.280 176.300 -0.054 0.000 1.238 159 D CA -0.467 53.507 54.000 -0.044 0.000 0.919 159 D CB 1.926 42.702 40.800 -0.040 0.000 1.152 159 D HN -0.041 nan 8.370 nan 0.000 0.552 160 V N 3.368 123.276 119.914 -0.010 0.000 2.407 160 V HA -0.201 3.924 4.120 0.008 0.000 0.248 160 V C 2.519 178.667 176.094 0.091 0.000 1.055 160 V CA 2.206 64.533 62.300 0.046 0.000 1.049 160 V CB -0.560 31.350 31.823 0.144 0.000 0.662 160 V HN 0.662 nan 8.190 nan 0.000 0.455 161 A N -0.534 122.323 122.820 0.062 0.000 1.902 161 A HA -0.212 4.113 4.320 0.008 0.000 0.217 161 A C 2.230 179.875 177.584 0.103 0.000 1.181 161 A CA 1.712 53.795 52.037 0.076 0.000 0.623 161 A CB -0.399 18.619 19.000 0.031 0.000 0.818 161 A HN 0.508 nan 8.150 nan 0.000 0.443 162 E N -0.148 120.082 120.200 0.050 0.000 2.072 162 E HA -0.093 4.262 4.350 0.008 0.000 0.191 162 E C 2.407 179.039 176.600 0.053 0.000 0.985 162 E CA 1.141 57.575 56.400 0.056 0.000 0.801 162 E CB -0.629 29.078 29.700 0.010 0.000 0.750 162 E HN 0.553 nan 8.360 nan 0.000 0.452 163 A N 1.566 124.353 122.820 -0.055 0.000 1.892 163 A HA -0.255 4.070 4.320 0.008 0.000 0.218 163 A C 2.173 179.828 177.584 0.119 0.000 1.188 163 A CA 1.933 53.877 52.037 -0.154 0.000 0.631 163 A CB -0.937 17.634 19.000 -0.715 0.000 0.822 163 A HN 0.351 nan 8.150 nan 0.000 0.447 164 H N -0.010 119.141 119.070 0.135 0.000 2.353 164 H HA -0.127 4.434 4.556 0.008 0.000 0.300 164 H C 2.119 177.540 175.328 0.154 0.000 1.090 164 H CA 2.063 58.260 56.048 0.248 0.000 1.327 164 H CB -0.157 29.731 29.762 0.211 0.000 1.383 164 H HN 0.574 nan 8.280 nan 0.000 0.508 165 K N -0.332 120.216 120.400 0.247 0.000 2.032 165 K HA -0.191 4.134 4.320 0.008 0.000 0.209 165 K C 2.305 178.942 176.600 0.062 0.000 1.048 165 K CA 1.649 58.040 56.287 0.173 0.000 0.927 165 K CB -0.387 32.232 32.500 0.198 0.000 0.712 165 K HN 0.179 nan 8.250 nan 0.000 0.441 166 F N 0.551 120.415 119.950 -0.145 0.000 2.075 166 F HA -0.219 4.313 4.527 0.008 0.000 0.297 166 F C 1.709 177.190 175.800 -0.533 0.000 1.113 166 F CA 1.589 59.312 58.000 -0.461 0.000 1.218 166 F CB -0.471 38.156 39.000 -0.622 0.000 0.984 166 F HN 0.048 nan 8.300 nan 0.000 0.472 167 Y N 0.120 120.228 120.300 -0.321 0.000 2.293 167 Y HA -0.153 4.402 4.550 0.008 0.000 0.291 167 Y C 2.774 178.459 175.900 -0.358 0.000 1.137 167 Y CA 1.417 59.176 58.100 -0.568 0.000 1.202 167 Y CB -1.077 36.963 38.460 -0.701 0.000 0.990 167 Y HN 0.027 nan 8.280 nan 0.000 0.537 168 S N 0.325 115.909 115.700 -0.195 0.000 2.370 168 S HA -0.217 4.258 4.470 0.008 0.000 0.226 168 S C 2.096 176.614 174.600 -0.137 0.000 1.033 168 S CA 1.362 59.470 58.200 -0.154 0.000 1.011 168 S CB -0.705 62.410 63.200 -0.143 0.000 0.852 168 S HN 0.478 nan 8.310 nan 0.000 0.457 169 L N 0.814 121.908 121.223 -0.215 0.000 2.083 169 L HA -0.086 4.259 4.340 0.008 0.000 0.209 169 L C 1.596 178.302 176.870 -0.273 0.000 1.083 169 L CA 1.151 55.851 54.840 -0.233 0.000 0.752 169 L CB -0.163 41.722 42.059 -0.290 0.000 0.899 169 L HN 0.224 nan 8.230 nan 0.000 0.433 170 L N 0.215 121.221 121.223 -0.362 0.000 2.551 170 L HA 0.111 4.456 4.340 0.008 0.000 0.228 170 L C 1.611 178.424 176.870 -0.095 0.000 1.153 170 L CA 1.278 55.961 54.840 -0.260 0.000 0.851 170 L CB -0.653 41.215 42.059 -0.319 0.000 0.959 170 L HN 0.480 nan 8.230 nan 0.000 0.451 171 G N -2.705 106.057 108.800 -0.064 0.000 2.163 171 G HA2 -0.257 3.708 3.960 0.008 0.000 0.213 171 G HA3 -0.257 3.708 3.960 0.008 0.000 0.213 171 G C 0.254 175.069 174.900 -0.143 0.000 0.991 171 G CA -0.473 44.561 45.100 -0.110 0.000 0.653 171 G HN 0.112 nan 8.290 nan 0.000 0.518 172 F N 0.272 120.086 119.950 -0.225 0.000 2.406 172 F HA 0.792 5.325 4.527 0.009 0.000 0.327 172 F C 0.899 176.524 175.800 -0.292 0.000 1.153 172 F CA -0.356 57.492 58.000 -0.254 0.000 1.218 172 F CB 0.960 39.814 39.000 -0.243 0.000 1.215 172 F HN 0.219 nan 8.300 nan 0.000 0.570 173 R N 0.392 120.739 120.500 -0.256 0.000 2.686 173 R HA 0.779 5.124 4.340 0.008 0.000 0.283 173 R C -0.826 175.281 176.300 -0.322 0.000 0.978 173 R CA -0.301 55.610 56.100 -0.316 0.000 0.897 173 R CB 1.981 32.046 30.300 -0.393 0.000 1.192 173 R HN 0.965 nan 8.270 nan 0.000 0.457 174 G N 1.751 110.533 108.800 -0.030 0.000 2.347 174 G HA2 0.220 4.185 3.960 0.008 0.000 0.321 174 G HA3 0.220 4.185 3.960 0.008 0.000 0.321 174 G C -1.936 173.090 174.900 0.211 0.000 1.412 174 G CA -0.286 44.873 45.100 0.097 0.000 0.990 174 G HN 0.625 nan 8.290 nan 0.000 0.637 175 D N -1.910 118.588 120.400 0.164 0.000 3.236 175 D HA 0.420 5.065 4.640 0.008 0.000 0.325 175 D C -0.011 176.342 176.300 0.088 0.000 1.352 175 D CA -0.254 53.821 54.000 0.125 0.000 0.979 175 D CB 1.717 42.547 40.800 0.049 0.000 1.410 175 D HN 0.497 nan 8.370 nan 0.000 0.588 176 V N 1.863 121.798 119.914 0.035 0.000 2.493 176 V HA 0.025 4.149 4.120 0.008 0.000 0.292 176 V C 1.115 177.264 176.094 0.091 0.000 1.016 176 V CA 1.274 63.607 62.300 0.055 0.000 1.097 176 V CB 0.682 32.487 31.823 -0.031 0.000 0.947 176 V HN 0.427 nan 8.190 nan 0.000 0.479 177 E N 3.117 123.456 120.200 0.232 0.000 2.490 177 E HA 0.185 4.540 4.350 0.008 0.000 0.209 177 E C -0.886 175.709 176.600 -0.010 0.000 0.971 177 E CA 0.171 56.619 56.400 0.079 0.000 0.988 177 E CB 0.781 30.492 29.700 0.020 0.000 1.029 177 E HN 0.725 nan 8.360 nan 0.000 0.496 178 Y N 0.198 120.666 120.300 0.279 0.000 2.442 178 Y HA 0.431 4.986 4.550 0.008 0.000 0.344 178 Y C -0.314 175.699 175.900 0.187 0.000 0.976 178 Y CA -0.962 57.304 58.100 0.277 0.000 1.040 178 Y CB 1.617 40.246 38.460 0.282 0.000 1.228 178 Y HN -0.305 nan 8.280 nan 0.000 0.451 179 R N 3.994 124.700 120.500 0.344 0.000 2.358 179 R HA 0.505 4.850 4.340 0.008 0.000 0.309 179 R C -1.477 174.957 176.300 0.223 0.000 1.026 179 R CA -0.612 55.608 56.100 0.199 0.000 0.909 179 R CB 1.094 31.444 30.300 0.084 0.000 1.153 179 R HN 0.465 nan 8.270 nan 0.000 0.515 180 I N 4.733 125.412 120.570 0.182 0.000 2.339 180 I HA 0.328 4.503 4.170 0.008 0.000 0.290 180 I C -1.889 174.291 176.117 0.105 0.000 0.994 180 I CA -3.029 58.365 61.300 0.156 0.000 1.191 180 I CB 1.067 39.147 38.000 0.134 0.000 1.343 180 I HN 0.212 nan 8.210 nan 0.000 0.458 188 A N 2.992 125.845 122.820 0.054 0.000 2.289 188 A HA 0.683 5.008 4.320 0.008 0.000 0.298 188 A C 0.082 177.710 177.584 0.073 0.000 1.208 188 A CA -0.482 51.588 52.037 0.055 0.000 0.845 188 A CB 0.359 19.392 19.000 0.054 0.000 1.125 188 A HN 0.750 nan 8.150 nan 0.000 0.517 189 E N 2.034 122.268 120.200 0.057 0.000 2.156 189 E HA 0.507 4.862 4.350 0.008 0.000 0.279 189 E C -1.216 175.426 176.600 0.071 0.000 0.965 189 E CA -0.301 56.139 56.400 0.066 0.000 0.789 189 E CB 1.573 31.285 29.700 0.021 0.000 1.098 189 E HN 0.598 nan 8.360 nan 0.000 0.397 190 L N 1.911 123.211 121.223 0.127 0.000 2.333 190 L HA 0.439 4.783 4.340 0.008 0.000 0.280 190 L C -0.242 176.626 176.870 -0.003 0.000 1.004 190 L CA -0.748 54.108 54.840 0.026 0.000 0.820 190 L CB 1.870 43.993 42.059 0.107 0.000 1.247 190 L HN 0.381 nan 8.230 nan 0.000 0.416 191 S N 2.207 117.703 115.700 -0.340 0.000 2.509 191 S HA 0.772 5.247 4.470 0.008 0.000 0.297 191 S C -0.922 173.203 174.600 -0.792 0.000 1.118 191 S CA -0.393 57.597 58.200 -0.349 0.000 1.074 191 S CB 1.100 64.110 63.200 -0.316 0.000 1.038 191 S HN 0.269 nan 8.310 nan 0.000 0.498 192 F N 1.909 121.665 119.950 -0.324 0.000 2.539 192 F HA 0.569 5.101 4.527 0.009 0.000 0.318 192 F C -0.031 175.670 175.800 -0.165 0.000 1.135 192 F CA -0.676 57.130 58.000 -0.323 0.000 0.915 192 F CB 1.426 40.231 39.000 -0.325 0.000 1.176 192 F HN 0.244 nan 8.300 nan 0.000 0.440 193 M N 4.156 123.762 119.600 0.009 0.000 2.464 193 M HA 0.429 4.914 4.480 0.008 0.000 0.308 193 M C -0.939 175.527 176.300 0.277 0.000 1.127 193 M CA -0.753 54.590 55.300 0.071 0.000 0.913 193 M CB 2.640 35.199 32.600 -0.068 0.000 1.689 193 M HN 0.651 nan 8.290 nan 0.000 0.445 194 H N 0.236 119.447 119.070 0.235 0.000 2.621 194 H HA 0.574 5.136 4.556 0.010 0.000 0.360 194 H C -0.286 175.012 175.328 -0.050 0.000 1.163 194 H CA -1.014 55.123 56.048 0.149 0.000 1.194 194 H CB 1.723 31.543 29.762 0.097 0.000 1.649 194 H HN 1.026 nan 8.280 nan 0.000 0.532 195 C N 1.350 120.581 119.300 -0.115 0.000 3.512 195 C HA 0.403 4.868 4.460 0.008 0.000 0.276 195 C C -0.250 174.666 174.990 -0.122 0.000 1.592 195 C CA -0.136 58.643 59.018 -0.400 0.000 1.803 195 C CB -1.809 25.310 27.740 -1.035 0.000 2.996 195 C HN 0.943 nan 8.230 nan 0.000 0.590 196 N N -0.492 118.230 118.700 0.036 0.000 3.427 196 N HA 0.425 5.170 4.740 0.008 0.000 0.313 196 N C 0.525 176.058 175.510 0.037 0.000 1.491 196 N CA 0.018 53.089 53.050 0.034 0.000 0.870 196 N CB 0.326 38.825 38.487 0.021 0.000 1.763 196 N HN 0.065 nan 8.380 nan 0.000 0.502 197 A N -0.824 122.001 122.820 0.010 0.000 2.121 197 A HA -0.022 4.303 4.320 0.008 0.000 0.218 197 A C 1.039 178.612 177.584 -0.019 0.000 1.154 197 A CA 0.749 52.774 52.037 -0.020 0.000 0.679 197 A CB -0.725 18.267 19.000 -0.014 0.000 0.795 197 A HN 0.555 nan 8.150 nan 0.000 0.458 198 R N 0.506 121.015 120.500 0.015 0.000 2.484 198 R HA 0.022 4.367 4.340 0.008 0.000 0.293 198 R C 0.747 177.067 176.300 0.034 0.000 1.023 198 R CA 0.616 56.728 56.100 0.022 0.000 1.037 198 R CB 0.184 30.512 30.300 0.046 0.000 0.951 198 R HN 0.469 nan 8.270 nan 0.000 0.418 199 D N 2.351 122.759 120.400 0.014 0.000 2.133 199 D HA -0.190 4.454 4.640 0.008 0.000 0.195 199 D C -0.020 176.423 176.300 0.239 0.000 0.997 199 D CA 1.791 55.832 54.000 0.069 0.000 0.840 199 D CB 0.229 41.094 40.800 0.109 0.000 0.947 199 D HN 0.656 nan 8.370 nan 0.000 0.452 200 H N -3.443 115.689 119.070 0.103 0.000 2.996 200 H HA 0.502 5.063 4.556 0.008 0.000 0.368 200 H C -0.463 174.977 175.328 0.187 0.000 1.185 200 H CA -0.791 55.347 56.048 0.149 0.000 1.160 200 H CB 1.646 31.478 29.762 0.118 0.000 1.820 200 H HN -0.174 nan 8.280 nan 0.000 0.547 201 S N 1.065 116.970 115.700 0.341 0.000 2.539 201 S HA 0.198 4.672 4.470 0.008 0.000 0.226 201 S C 0.310 175.186 174.600 0.462 0.000 1.054 201 S CA 0.081 58.531 58.200 0.416 0.000 0.910 201 S CB 0.418 63.955 63.200 0.562 0.000 0.818 201 S HN 0.509 nan 8.310 nan 0.000 0.490 202 I N 0.884 121.636 120.570 0.303 0.000 2.769 202 I HA 0.746 4.921 4.170 0.008 0.000 0.298 202 I C -1.411 174.598 176.117 -0.181 0.000 1.128 202 I CA -0.718 60.618 61.300 0.060 0.000 1.031 202 I CB 1.768 39.620 38.000 -0.247 0.000 1.235 202 I HN 0.062 nan 8.210 nan 0.000 0.423 203 A N 5.465 128.116 122.820 -0.282 0.000 2.606 203 A HA 0.950 5.275 4.320 0.008 0.000 0.293 203 A C -1.780 175.496 177.584 -0.513 0.000 1.082 203 A CA -0.431 51.170 52.037 -0.727 0.000 0.685 203 A CB 1.261 19.735 19.000 -0.878 0.000 1.284 203 A HN 0.975 nan 8.150 nan 0.000 0.408 204 F N -1.933 117.776 119.950 -0.402 0.000 2.769 204 F HA 0.805 5.337 4.527 0.009 0.000 0.313 204 F C 0.020 175.694 175.800 -0.210 0.000 1.146 204 F CA -0.368 57.486 58.000 -0.243 0.000 0.934 204 F CB 0.638 39.542 39.000 -0.160 0.000 1.283 204 F HN 1.196 nan 8.300 nan 0.000 0.443 205 G N -0.625 108.258 108.800 0.138 0.000 3.086 205 G HA2 0.650 4.615 3.960 0.008 0.000 0.282 205 G HA3 0.650 4.615 3.960 0.008 0.000 0.282 205 G C -0.952 174.009 174.900 0.103 0.000 1.343 205 G CA -0.577 44.584 45.100 0.101 0.000 0.895 205 G HN 1.272 nan 8.290 nan 0.000 0.557 206 A N 0.111 122.970 122.820 0.064 0.000 2.460 206 A HA 0.403 4.728 4.320 0.008 0.000 0.258 206 A C 1.107 178.708 177.584 0.028 0.000 1.300 206 A CA -0.019 52.041 52.037 0.039 0.000 0.913 206 A CB -0.622 18.397 19.000 0.032 0.000 1.031 206 A HN 0.674 nan 8.150 nan 0.000 0.512 207 M N 0.465 120.084 119.600 0.032 0.000 2.241 207 M HA 0.431 4.916 4.480 0.008 0.000 0.335 207 M C -2.682 173.633 176.300 0.025 0.000 1.122 207 M CA -1.752 53.565 55.300 0.028 0.000 1.164 207 M CB -0.546 32.073 32.600 0.031 0.000 1.459 207 M HN -0.029 nan 8.290 nan 0.000 0.461 208 P HA 0.503 nan 4.420 nan 0.000 0.272 208 P C -1.444 175.873 177.300 0.029 0.000 1.223 208 P CA -0.326 62.786 63.100 0.020 0.000 0.784 208 P CB 0.790 32.500 31.700 0.017 0.000 0.923 209 A N 0.957 123.794 122.820 0.029 0.000 2.488 209 A HA 0.566 4.891 4.320 0.008 0.000 0.295 209 A C 0.658 178.265 177.584 0.038 0.000 1.045 209 A CA -0.124 51.938 52.037 0.042 0.000 0.703 209 A CB 1.255 20.284 19.000 0.048 0.000 1.271 209 A HN 0.434 nan 8.150 nan 0.000 0.400 210 A N 1.707 124.556 122.820 0.048 0.000 2.014 210 A HA 0.178 4.503 4.320 0.008 0.000 0.218 210 A C 0.988 178.604 177.584 0.053 0.000 1.163 210 A CA 1.242 53.306 52.037 0.045 0.000 0.652 210 A CB -0.086 18.942 19.000 0.047 0.000 0.808 210 A HN 0.663 nan 8.150 nan 0.000 0.449 211 K N -1.331 119.110 120.400 0.069 0.000 2.267 211 K HA 0.468 4.793 4.320 0.008 0.000 0.246 211 K C 0.457 177.074 176.600 0.028 0.000 0.954 211 K CA -0.825 55.503 56.287 0.068 0.000 0.824 211 K CB 1.557 34.135 32.500 0.130 0.000 1.167 211 K HN 0.095 nan 8.250 nan 0.000 0.431 212 R N 0.307 120.803 120.500 -0.007 0.000 2.091 212 R HA -0.109 4.236 4.340 0.008 0.000 0.238 212 R C 0.546 176.808 176.300 -0.064 0.000 1.136 212 R CA 1.108 57.185 56.100 -0.037 0.000 0.959 212 R CB -0.189 30.075 30.300 -0.059 0.000 0.856 212 R HN 0.252 nan 8.270 nan 0.000 0.437 213 L N 1.404 122.551 121.223 -0.126 0.000 2.272 213 L HA 0.148 4.492 4.340 0.008 0.000 0.289 213 L C 0.688 177.534 176.870 -0.041 0.000 1.032 213 L CA 0.011 54.722 54.840 -0.214 0.000 0.810 213 L CB 1.256 42.952 42.059 -0.605 0.000 1.205 213 L HN 0.011 nan 8.230 nan 0.000 0.422 214 N N 3.236 121.956 118.700 0.035 0.000 2.197 214 N HA -0.030 4.715 4.740 0.008 0.000 0.184 214 N C -0.355 175.376 175.510 0.368 0.000 1.030 214 N CA 0.823 53.996 53.050 0.205 0.000 0.851 214 N CB 0.268 38.882 38.487 0.211 0.000 1.003 214 N HN 0.805 nan 8.380 nan 0.000 0.430 215 H N -1.271 117.912 119.070 0.189 0.000 3.042 215 H HA 0.369 4.929 4.556 0.008 0.000 0.346 215 H C -1.832 173.574 175.328 0.130 0.000 1.294 215 H CA -0.876 55.333 56.048 0.269 0.000 1.141 215 H CB 0.899 30.876 29.762 0.359 0.000 1.872 215 H HN 0.048 nan 8.280 nan 0.000 0.541 216 L N 2.574 123.942 121.223 0.241 0.000 2.341 216 L HA 0.476 4.821 4.340 0.008 0.000 0.278 216 L C -0.760 176.147 176.870 0.062 0.000 1.005 216 L CA -0.659 54.214 54.840 0.055 0.000 0.818 216 L CB 1.718 43.837 42.059 0.099 0.000 1.259 216 L HN 0.722 nan 8.230 nan 0.000 0.418 217 M N 6.320 125.790 119.600 -0.218 0.000 2.180 217 M HA 0.467 4.952 4.480 0.008 0.000 0.350 217 M C -1.837 174.291 176.300 -0.287 0.000 1.125 217 M CA -0.425 54.657 55.300 -0.364 0.000 1.031 217 M CB 0.992 33.019 32.600 -0.955 0.000 1.623 217 M HN 0.656 nan 8.290 nan 0.000 0.451 218 L N 3.617 124.722 121.223 -0.197 0.000 2.365 218 L HA 0.544 4.889 4.340 0.008 0.000 0.273 218 L C -0.339 176.448 176.870 -0.140 0.000 1.000 218 L CA -0.585 54.152 54.840 -0.173 0.000 0.819 218 L CB 2.212 44.162 42.059 -0.182 0.000 1.284 218 L HN 0.674 nan 8.230 nan 0.000 0.418 219 E N 1.751 121.919 120.200 -0.053 0.000 2.158 219 E HA 0.364 4.719 4.350 0.008 0.000 0.271 219 E C -1.557 175.084 176.600 0.069 0.000 0.911 219 E CA -0.656 55.756 56.400 0.020 0.000 0.767 219 E CB 1.265 30.990 29.700 0.042 0.000 1.120 219 E HN 0.337 nan 8.360 nan 0.000 0.405 220 Y N 1.441 121.872 120.300 0.220 0.000 2.307 220 Y HA 0.044 4.599 4.550 0.007 0.000 0.324 220 Y C 1.989 178.056 175.900 0.279 0.000 1.238 220 Y CA 0.015 58.180 58.100 0.108 0.000 1.280 220 Y CB 1.424 39.928 38.460 0.074 0.000 1.248 220 Y HN 0.623 nan 8.280 nan 0.000 0.508 221 T N -2.472 112.328 114.554 0.409 0.000 2.951 221 T HA -0.036 4.319 4.350 0.008 0.000 0.268 221 T C 0.072 175.118 174.700 0.578 0.000 1.073 221 T CA 1.037 63.409 62.100 0.454 0.000 1.134 221 T CB -0.371 68.747 68.868 0.416 0.000 0.884 221 T HN 0.513 nan 8.240 nan 0.000 0.479 222 H N -0.235 118.973 119.070 0.230 0.000 2.489 222 H HA 0.513 5.075 4.556 0.009 0.000 0.343 222 H C 0.845 175.826 175.328 -0.579 0.000 1.086 222 H CA -0.817 55.175 56.048 -0.093 0.000 1.198 222 H CB 1.666 31.365 29.762 -0.105 0.000 1.490 222 H HN 0.012 nan 8.280 nan 0.000 0.504 223 M N 1.932 120.785 119.600 -1.246 0.000 2.202 223 M HA -0.171 4.314 4.480 0.008 0.000 0.262 223 M C 0.845 176.778 176.300 -0.612 0.000 1.063 223 M CA 1.833 56.327 55.300 -1.344 0.000 1.097 223 M CB 0.191 31.743 32.600 -1.747 0.000 1.382 223 M HN 0.629 nan 8.290 nan 0.000 0.413 224 E N 0.859 120.762 120.200 -0.495 0.000 2.110 224 E HA -0.194 4.161 4.350 0.008 0.000 0.193 224 E C 1.617 178.047 176.600 -0.283 0.000 0.988 224 E CA 1.653 57.782 56.400 -0.451 0.000 0.804 224 E CB -0.254 28.945 29.700 -0.835 0.000 0.745 224 E HN 0.587 nan 8.360 nan 0.000 0.458 225 D N -0.150 120.078 120.400 -0.287 0.000 2.149 225 D HA -0.098 4.546 4.640 0.008 0.000 0.201 225 D C 1.933 177.877 176.300 -0.593 0.000 0.972 225 D CA 0.464 54.218 54.000 -0.410 0.000 0.835 225 D CB -0.158 40.255 40.800 -0.647 0.000 0.966 225 D HN 0.101 nan 8.370 nan 0.000 0.476 226 L N 1.105 122.037 121.223 -0.485 0.000 2.046 226 L HA -0.012 4.333 4.340 0.008 0.000 0.208 226 L C 2.160 179.046 176.870 0.027 0.000 1.077 226 L CA 2.131 56.902 54.840 -0.116 0.000 0.747 226 L CB -0.950 41.188 42.059 0.132 0.000 0.896 226 L HN 0.027 nan 8.230 nan 0.000 0.432 227 G N -1.820 106.941 108.800 -0.064 0.000 2.418 227 G HA2 -0.366 3.599 3.960 0.008 0.000 0.217 227 G HA3 -0.366 3.599 3.960 0.008 0.000 0.217 227 G C 1.594 176.526 174.900 0.053 0.000 1.158 227 G CA 0.938 46.020 45.100 -0.030 0.000 0.771 227 G HN 0.533 nan 8.290 nan 0.000 0.545 228 Y N 1.692 121.953 120.300 -0.066 0.000 2.200 228 Y HA -0.110 4.445 4.550 0.008 0.000 0.290 228 Y C 3.129 179.052 175.900 0.038 0.000 1.137 228 Y CA 2.069 60.158 58.100 -0.019 0.000 1.163 228 Y CB -0.290 38.156 38.460 -0.024 0.000 0.988 228 Y HN 0.189 nan 8.280 nan 0.000 0.518 229 T N -0.382 114.276 114.554 0.174 0.000 2.684 229 T HA -0.275 4.080 4.350 0.008 0.000 0.267 229 T C 1.812 176.703 174.700 0.318 0.000 1.036 229 T CA 1.758 64.026 62.100 0.279 0.000 1.148 229 T CB -0.622 68.479 68.868 0.388 0.000 0.863 229 T HN 0.565 nan 8.240 nan 0.000 0.436 230 H N 1.012 120.119 119.070 0.062 0.000 2.319 230 H HA -0.125 4.436 4.556 0.008 0.000 0.297 230 H C 2.451 177.662 175.328 -0.195 0.000 1.097 230 H CA 2.136 57.960 56.048 -0.373 0.000 1.285 230 H CB -0.199 29.234 29.762 -0.549 0.000 1.368 230 H HN 0.468 nan 8.280 nan 0.000 0.495 231 Q N -0.140 119.610 119.800 -0.083 0.000 2.124 231 Q HA -0.159 4.186 4.340 0.008 0.000 0.202 231 Q C 2.320 178.186 176.000 -0.222 0.000 0.977 231 Q CA 1.340 57.042 55.803 -0.169 0.000 0.850 231 Q CB 0.167 28.771 28.738 -0.223 0.000 0.901 231 Q HN 0.518 nan 8.270 nan 0.000 0.429 232 Q N -0.460 119.204 119.800 -0.228 0.000 2.084 232 Q HA -0.149 4.195 4.340 0.008 0.000 0.202 232 Q C 1.926 177.867 176.000 -0.098 0.000 0.978 232 Q CA 1.185 56.876 55.803 -0.188 0.000 0.844 232 Q CB -0.276 28.376 28.738 -0.144 0.000 0.898 232 Q HN 0.406 nan 8.270 nan 0.000 0.426 233 F N 0.255 120.111 119.950 -0.157 0.000 2.102 233 F HA -0.194 4.338 4.527 0.008 0.000 0.298 233 F C 2.506 178.204 175.800 -0.171 0.000 1.105 233 F CA 0.873 58.805 58.000 -0.113 0.000 1.239 233 F CB -0.681 38.280 39.000 -0.065 0.000 0.991 233 F HN -0.156 nan 8.300 nan 0.000 0.474 234 V N 0.009 119.867 119.914 -0.093 0.000 2.295 234 V HA -0.290 3.835 4.120 0.008 0.000 0.246 234 V C 2.317 178.359 176.094 -0.086 0.000 1.049 234 V CA 1.782 64.008 62.300 -0.123 0.000 1.024 234 V CB -0.611 31.104 31.823 -0.180 0.000 0.648 234 V HN 0.266 nan 8.190 nan 0.000 0.447 235 K N 0.277 120.615 120.400 -0.104 0.000 2.057 235 K HA -0.130 4.195 4.320 0.008 0.000 0.207 235 K C 1.600 178.150 176.600 -0.083 0.000 1.049 235 K CA 1.410 57.642 56.287 -0.093 0.000 0.931 235 K CB -0.272 32.158 32.500 -0.116 0.000 0.714 235 K HN 0.477 nan 8.250 nan 0.000 0.440 236 N N 1.331 119.971 118.700 -0.100 0.000 2.383 236 N HA -0.031 4.713 4.740 0.008 0.000 0.192 236 N C -0.741 174.723 175.510 -0.078 0.000 1.141 236 N CA 0.288 53.279 53.050 -0.099 0.000 0.851 236 N CB 0.489 38.891 38.487 -0.140 0.000 0.976 236 N HN 0.196 nan 8.380 nan 0.000 0.465 237 E N 0.429 120.596 120.200 -0.054 0.000 2.440 237 E HA -0.205 4.150 4.350 0.008 0.000 0.246 237 E C -0.502 176.092 176.600 -0.010 0.000 1.165 237 E CA 0.376 56.761 56.400 -0.025 0.000 0.726 237 E CB -1.636 28.051 29.700 -0.023 0.000 1.271 237 E HN 0.482 nan 8.360 nan 0.000 0.397 238 I N 1.397 121.963 120.570 -0.007 0.000 2.395 238 I HA 0.071 4.246 4.170 0.008 0.000 0.289 238 I C 0.832 177.042 176.117 0.155 0.000 1.023 238 I CA -0.569 60.753 61.300 0.036 0.000 1.350 238 I CB 0.543 38.496 38.000 -0.078 0.000 1.409 238 I HN -0.090 nan 8.210 nan 0.000 0.507 239 D N 6.658 127.138 120.400 0.135 0.000 2.531 239 D HA 0.102 4.747 4.640 0.008 0.000 0.239 239 D C -0.084 176.297 176.300 0.135 0.000 1.144 239 D CA 0.722 54.803 54.000 0.135 0.000 0.869 239 D CB 0.587 41.494 40.800 0.178 0.000 1.160 239 D HN 0.262 nan 8.370 nan 0.000 0.484 240 I N 2.544 123.186 120.570 0.120 0.000 2.306 240 I HA 0.172 4.347 4.170 0.008 0.000 0.288 240 I C 1.271 177.444 176.117 0.093 0.000 1.036 240 I CA -0.477 60.899 61.300 0.127 0.000 1.221 240 I CB 1.553 39.612 38.000 0.098 0.000 1.385 240 I HN 0.406 nan 8.210 nan 0.000 0.472 241 A N 7.616 130.447 122.820 0.019 0.000 1.872 241 A HA 0.171 4.496 4.320 0.008 0.000 0.214 241 A C 0.842 178.468 177.584 0.070 0.000 1.187 241 A CA 1.052 53.104 52.037 0.025 0.000 0.614 241 A CB 0.090 19.023 19.000 -0.113 0.000 0.826 241 A HN 0.591 nan 8.150 nan 0.000 0.442 242 L N 0.043 121.332 121.223 0.109 0.000 2.410 242 L HA 0.310 4.655 4.340 0.008 0.000 0.270 242 L C -0.515 176.533 176.870 0.297 0.000 0.983 242 L CA -0.715 54.203 54.840 0.130 0.000 0.822 242 L CB 2.044 44.066 42.059 -0.062 0.000 1.285 242 L HN 0.362 nan 8.230 nan 0.000 0.409 243 Q N 1.750 121.693 119.800 0.238 0.000 2.471 243 Q HA 0.383 4.727 4.340 0.008 0.000 0.223 243 Q C -0.445 175.709 176.000 0.256 0.000 1.045 243 Q CA -0.673 55.268 55.803 0.230 0.000 0.956 243 Q CB 0.881 29.704 28.738 0.141 0.000 1.249 243 Q HN 0.428 nan 8.270 nan 0.000 0.549 244 L N 0.645 121.959 121.223 0.152 0.000 2.573 244 L HA 0.104 4.449 4.340 0.008 0.000 0.290 244 L C 0.614 177.324 176.870 -0.266 0.000 1.247 244 L CA 0.668 55.530 54.840 0.037 0.000 0.876 244 L CB -0.085 41.951 42.059 -0.039 0.000 1.123 244 L HN 0.789 nan 8.230 nan 0.000 0.505 245 G N 3.720 112.070 108.800 -0.751 0.000 2.495 245 G HA2 0.539 4.504 3.960 0.008 0.000 0.294 245 G HA3 0.539 4.504 3.960 0.008 0.000 0.294 245 G C -1.691 172.332 174.900 -1.462 0.000 1.397 245 G CA -0.706 43.429 45.100 -1.608 0.000 0.790 245 G HN 0.389 nan 8.290 nan 0.000 0.486 246 I N 1.294 121.067 120.570 -1.328 0.000 2.436 246 I HA 0.309 4.484 4.170 0.008 0.000 0.289 246 I C -0.419 175.530 176.117 -0.280 0.000 1.010 246 I CA -1.002 59.953 61.300 -0.574 0.000 1.098 246 I CB 1.889 39.723 38.000 -0.277 0.000 1.266 246 I HN 0.396 nan 8.210 nan 0.000 0.434 247 H N 4.531 123.635 119.070 0.057 0.000 2.764 247 H HA 0.154 4.715 4.556 0.008 0.000 0.341 247 H C 0.829 176.122 175.328 -0.058 0.000 1.072 247 H CA 0.018 56.118 56.048 0.087 0.000 1.444 247 H CB 1.507 31.345 29.762 0.127 0.000 1.458 247 H HN 0.791 nan 8.280 nan 0.000 0.572 248 A N 4.088 126.910 122.820 0.005 0.000 1.969 248 A HA -0.236 4.089 4.320 0.008 0.000 0.218 248 A C 2.081 179.226 177.584 -0.733 0.000 1.169 248 A CA 1.525 53.273 52.037 -0.481 0.000 0.635 248 A CB -0.260 18.221 19.000 -0.865 0.000 0.810 248 A HN 0.833 nan 8.150 nan 0.000 0.445 249 N N 1.323 119.719 118.700 -0.507 0.000 2.083 249 N HA -0.142 4.603 4.740 0.008 0.000 0.190 249 N C 0.983 176.448 175.510 -0.076 0.000 1.047 249 N CA 1.826 54.707 53.050 -0.282 0.000 0.845 249 N CB -0.862 37.478 38.487 -0.245 0.000 1.025 249 N HN 0.503 nan 8.380 nan 0.000 0.428 250 D N -0.766 119.652 120.400 0.031 0.000 2.350 250 D HA 0.013 4.658 4.640 0.008 0.000 0.213 250 D C -0.074 176.259 176.300 0.056 0.000 1.031 250 D CA 0.144 54.193 54.000 0.082 0.000 0.861 250 D CB 0.045 40.942 40.800 0.163 0.000 0.926 250 D HN 0.104 nan 8.370 nan 0.000 0.520 251 K N -1.162 119.270 120.400 0.052 0.000 3.349 251 K HA -0.164 4.161 4.320 0.008 0.000 0.310 251 K C 0.294 176.900 176.600 0.010 0.000 1.267 251 K CA 0.929 57.222 56.287 0.010 0.000 0.920 251 K CB -2.798 29.683 32.500 -0.031 0.000 1.240 251 K HN 0.502 nan 8.250 nan 0.000 0.453 252 A N 0.745 123.612 122.820 0.078 0.000 2.340 252 A HA 0.523 4.848 4.320 0.008 0.000 0.268 252 A C 0.157 177.767 177.584 0.043 0.000 1.100 252 A CA -0.563 51.508 52.037 0.057 0.000 0.803 252 A CB 0.533 19.613 19.000 0.134 0.000 1.043 252 A HN 0.242 nan 8.150 nan 0.000 0.488 253 L N 2.759 124.038 121.223 0.093 0.000 2.278 253 L HA 0.584 4.929 4.340 0.008 0.000 0.287 253 L C 0.485 177.446 176.870 0.151 0.000 1.072 253 L CA 0.986 55.895 54.840 0.114 0.000 0.819 253 L CB 0.643 42.882 42.059 0.300 0.000 1.176 253 L HN 0.937 nan 8.230 nan 0.000 0.435 254 T N 1.937 116.545 114.554 0.089 0.000 2.843 254 T HA 0.730 5.085 4.350 0.008 0.000 0.302 254 T C -0.653 174.211 174.700 0.272 0.000 1.232 254 T CA -0.665 61.519 62.100 0.140 0.000 1.009 254 T CB 1.297 70.183 68.868 0.031 0.000 1.254 254 T HN 0.493 nan 8.240 nan 0.000 0.504 255 F N -0.489 119.478 119.950 0.028 0.000 2.664 255 F HA 0.887 5.419 4.527 0.007 0.000 0.329 255 F C -2.224 173.528 175.800 -0.080 0.000 1.090 255 F CA -1.764 56.300 58.000 0.107 0.000 0.978 255 F CB 1.284 40.362 39.000 0.129 0.000 1.378 255 F HN 0.585 nan 8.300 nan 0.000 0.495 256 Y N 0.685 120.952 120.300 -0.055 0.000 2.350 256 Y HA 0.718 5.273 4.550 0.009 0.000 0.338 256 Y C 0.303 176.115 175.900 -0.146 0.000 0.961 256 Y CA -1.288 56.669 58.100 -0.239 0.000 1.100 256 Y CB 1.949 40.308 38.460 -0.168 0.000 1.179 256 Y HN 0.994 nan 8.280 nan 0.000 0.454 257 G N 0.803 109.509 108.800 -0.157 0.000 2.533 257 G HA2 0.673 4.638 3.960 0.008 0.000 0.304 257 G HA3 0.673 4.638 3.960 0.008 0.000 0.304 257 G C -1.123 173.825 174.900 0.079 0.000 1.263 257 G CA -1.021 44.076 45.100 -0.004 0.000 0.964 257 G HN 0.810 nan 8.290 nan 0.000 0.479 258 A N 0.559 123.402 122.820 0.039 0.000 2.462 258 A HA 0.609 4.934 4.320 0.008 0.000 0.243 258 A C 1.052 178.566 177.584 -0.117 0.000 1.076 258 A CA 0.574 52.542 52.037 -0.114 0.000 0.773 258 A CB -0.013 18.926 19.000 -0.103 0.000 1.010 258 A HN 1.492 nan 8.150 nan 0.000 0.493 259 T N -0.328 113.973 114.554 -0.423 0.000 2.944 259 T HA 0.554 4.909 4.350 0.008 0.000 0.284 259 T C -2.053 172.061 174.700 -0.977 0.000 1.010 259 T CA -1.694 59.750 62.100 -1.094 0.000 1.025 259 T CB 1.139 69.290 68.868 -1.196 0.000 1.079 259 T HN 0.282 nan 8.240 nan 0.000 0.516 260 P HA 0.015 nan 4.420 nan 0.000 0.223 260 P C 1.189 178.311 177.300 -0.298 0.000 1.144 260 P CA 0.722 63.376 63.100 -0.744 0.000 0.783 260 P CB 0.005 31.145 31.700 -0.932 0.000 0.771 261 S N -2.280 113.281 115.700 -0.231 0.000 2.548 261 S HA 0.277 4.752 4.470 0.008 0.000 0.215 261 S C 1.721 176.263 174.600 -0.096 0.000 0.976 261 S CA 0.701 58.877 58.200 -0.041 0.000 0.908 261 S CB -0.314 62.935 63.200 0.081 0.000 0.781 261 S HN 0.337 nan 8.310 nan 0.000 0.519 262 G N 1.620 110.320 108.800 -0.167 0.000 2.317 262 G HA2 -0.229 3.736 3.960 0.008 0.000 0.227 262 G HA3 -0.229 3.736 3.960 0.008 0.000 0.227 262 G C 0.254 175.292 174.900 0.229 0.000 1.042 262 G CA -0.012 45.133 45.100 0.075 0.000 0.623 262 G HN 0.549 nan 8.290 nan 0.000 0.509 263 W N 1.060 122.495 121.300 0.225 0.000 2.049 263 W HA 0.697 5.362 4.660 0.008 0.000 0.356 263 W C 0.062 176.711 176.519 0.216 0.000 1.323 263 W CA -0.837 56.649 57.345 0.234 0.000 1.336 263 W CB 0.064 29.642 29.460 0.197 0.000 1.176 263 W HN 0.156 nan 8.180 nan 0.000 0.623 264 L N 1.982 123.586 121.223 0.636 0.000 2.334 264 L HA 0.410 4.755 4.340 0.008 0.000 0.275 264 L C -0.149 177.033 176.870 0.521 0.000 1.036 264 L CA -1.138 53.937 54.840 0.392 0.000 0.807 264 L CB 1.294 43.551 42.059 0.331 0.000 1.231 264 L HN 0.318 nan 8.230 nan 0.000 0.438 265 I N 1.829 122.568 120.570 0.282 0.000 2.437 265 I HA 0.196 4.371 4.170 0.008 0.000 0.298 265 I C -0.100 175.948 176.117 -0.116 0.000 0.984 265 I CA 0.182 61.619 61.300 0.228 0.000 1.214 265 I CB 1.510 39.686 38.000 0.294 0.000 1.365 265 I HN 0.614 nan 8.210 nan 0.000 0.469 266 E N 8.521 128.591 120.200 -0.218 0.000 2.376 266 E HA 0.430 4.785 4.350 0.008 0.000 0.236 266 E C -2.566 173.765 176.600 -0.450 0.000 0.962 266 E CA -2.176 53.866 56.400 -0.598 0.000 0.768 266 E CB 0.804 30.037 29.700 -0.778 0.000 1.236 266 E HN 0.332 nan 8.360 nan 0.000 0.431 267 P HA 0.249 nan 4.420 nan 0.000 0.275 267 P C -0.340 176.911 177.300 -0.082 0.000 1.227 267 P CA -0.091 62.871 63.100 -0.229 0.000 0.781 267 P CB 1.505 33.144 31.700 -0.103 0.000 0.906 268 G N 0.760 109.624 108.800 0.106 0.000 2.687 268 G HA2 0.603 4.568 3.960 0.008 0.000 0.291 268 G HA3 0.603 4.568 3.960 0.008 0.000 0.291 268 G C -2.607 172.528 174.900 0.392 0.000 1.420 268 G CA -0.592 44.634 45.100 0.210 0.000 0.796 268 G HN 0.502 nan 8.290 nan 0.000 0.485 269 W N 0.294 121.672 121.300 0.129 0.000 3.479 269 W HA 0.676 5.340 4.660 0.007 0.000 0.304 269 W C 0.304 176.873 176.519 0.083 0.000 1.243 269 W CA -0.758 56.662 57.345 0.125 0.000 1.202 269 W CB 1.203 30.742 29.460 0.132 0.000 1.346 269 W HN 0.876 nan 8.180 nan 0.000 0.539 270 R N 3.019 123.054 120.500 -0.777 0.000 3.305 270 R HA -0.120 4.225 4.340 0.008 0.000 0.268 270 R C 0.036 176.125 176.300 -0.351 0.000 1.087 270 R CA 0.806 56.384 56.100 -0.870 0.000 0.725 270 R CB -1.453 28.015 30.300 -1.386 0.000 1.233 270 R HN 0.986 nan 8.270 nan 0.000 0.416 271 G N 0.664 109.350 108.800 -0.189 0.000 2.406 271 G HA2 0.506 4.471 3.960 0.008 0.000 0.251 271 G HA3 0.506 4.471 3.960 0.008 0.000 0.251 271 G C 0.309 175.154 174.900 -0.090 0.000 1.271 271 G CA 0.215 45.268 45.100 -0.078 0.000 0.859 271 G HN 0.498 nan 8.290 nan 0.000 0.540 272 A N 2.076 124.862 122.820 -0.057 0.000 2.271 272 A HA 0.714 5.039 4.320 0.008 0.000 0.288 272 A C 0.874 178.431 177.584 -0.046 0.000 1.094 272 A CA -0.360 51.643 52.037 -0.058 0.000 0.828 272 A CB 0.456 19.428 19.000 -0.047 0.000 1.091 272 A HN 0.686 nan 8.150 nan 0.000 0.493 273 T N 1.785 116.308 114.554 -0.052 0.000 2.901 273 T HA 0.433 4.788 4.350 0.008 0.000 0.301 273 T C 0.764 175.412 174.700 -0.087 0.000 1.012 273 T CA 0.545 62.609 62.100 -0.060 0.000 1.135 273 T CB 0.564 69.400 68.868 -0.054 0.000 0.936 273 T HN 1.073 nan 8.240 nan 0.000 0.539 274 A N 3.463 126.199 122.820 -0.139 0.000 2.520 274 A HA 0.461 4.786 4.320 0.008 0.000 0.235 274 A C 0.411 177.817 177.584 -0.297 0.000 1.065 274 A CA -0.317 51.543 52.037 -0.296 0.000 0.764 274 A CB -0.460 18.207 19.000 -0.555 0.000 1.002 274 A HN 0.904 nan 8.150 nan 0.000 0.502 275 I N -1.746 118.659 120.570 -0.275 0.000 2.608 275 I HA 0.527 4.702 4.170 0.008 0.000 0.295 275 I C -0.654 175.436 176.117 -0.046 0.000 1.049 275 I CA -0.838 60.381 61.300 -0.134 0.000 1.063 275 I CB 2.181 40.154 38.000 -0.045 0.000 1.248 275 I HN 0.393 nan 8.210 nan 0.000 0.424 276 D N 2.561 122.986 120.400 0.042 0.000 2.347 276 D HA 0.015 4.660 4.640 0.008 0.000 0.213 276 D C -0.142 176.220 176.300 0.103 0.000 0.985 276 D CA 0.986 55.077 54.000 0.152 0.000 0.879 276 D CB 0.190 41.066 40.800 0.126 0.000 0.919 276 D HN 0.597 nan 8.370 nan 0.000 0.526 277 E N 0.657 120.890 120.200 0.056 0.000 2.070 277 E HA 0.422 4.777 4.350 0.008 0.000 0.282 277 E C -0.246 176.374 176.600 0.034 0.000 1.104 277 E CA -0.247 56.175 56.400 0.037 0.000 0.876 277 E CB 0.931 30.640 29.700 0.016 0.000 1.055 277 E HN 0.034 nan 8.360 nan 0.000 0.401 278 A N 4.283 127.126 122.820 0.038 0.000 2.524 278 A HA 0.138 4.463 4.320 0.008 0.000 0.250 278 A C 0.053 177.621 177.584 -0.027 0.000 1.078 278 A CA 0.101 52.152 52.037 0.024 0.000 0.761 278 A CB 0.192 19.213 19.000 0.034 0.000 1.012 278 A HN 0.615 nan 8.150 nan 0.000 0.500 279 E N 0.174 120.317 120.200 -0.095 0.000 2.336 279 E HA 0.582 4.936 4.350 0.008 0.000 0.267 279 E C -1.414 174.939 176.600 -0.411 0.000 0.906 279 E CA -0.567 55.676 56.400 -0.261 0.000 0.781 279 E CB 2.090 31.587 29.700 -0.339 0.000 1.261 279 E HN 0.738 nan 8.360 nan 0.000 0.436 280 Y N -0.757 119.128 120.300 -0.691 0.000 2.605 280 Y HA 0.683 5.238 4.550 0.008 0.000 0.343 280 Y C -1.627 173.654 175.900 -1.032 0.000 1.036 280 Y CA -1.031 56.561 58.100 -0.848 0.000 1.065 280 Y CB 0.923 39.164 38.460 -0.364 0.000 1.288 280 Y HN 0.449 nan 8.280 nan 0.000 0.481 281 Y N 0.027 120.157 120.300 -0.284 0.000 2.605 281 Y HA 0.536 5.091 4.550 0.008 0.000 0.343 281 Y C 0.358 176.260 175.900 0.002 0.000 1.036 281 Y CA -1.154 56.767 58.100 -0.297 0.000 1.065 281 Y CB 1.954 40.156 38.460 -0.430 0.000 1.288 281 Y HN 0.559 nan 8.280 nan 0.000 0.481 282 V N -2.045 118.005 119.914 0.226 0.000 3.276 282 V HA 0.878 5.003 4.120 0.008 0.000 0.319 282 V C 0.166 176.435 176.094 0.292 0.000 1.427 282 V CA 0.535 62.998 62.300 0.271 0.000 1.102 282 V CB 0.090 32.026 31.823 0.188 0.000 1.020 282 V HN 1.054 nan 8.190 nan 0.000 0.456 283 G N -0.928 108.085 108.800 0.354 0.000 2.368 283 G HA2 0.423 4.388 3.960 0.008 0.000 0.293 283 G HA3 0.423 4.388 3.960 0.008 0.000 0.293 283 G C -2.120 172.963 174.900 0.305 0.000 1.467 283 G CA -0.489 44.791 45.100 0.300 0.000 0.804 283 G HN 0.058 nan 8.290 nan 0.000 0.535 284 D N -0.954 119.579 120.400 0.222 0.000 2.433 284 D HA 0.453 5.098 4.640 0.008 0.000 0.255 284 D C 1.800 178.147 176.300 0.078 0.000 1.226 284 D CA -0.667 53.433 54.000 0.166 0.000 1.015 284 D CB 1.350 42.254 40.800 0.174 0.000 1.091 284 D HN 0.210 nan 8.370 nan 0.000 0.527 285 I N -0.538 120.042 120.570 0.017 0.000 2.233 285 I HA -0.048 4.127 4.170 0.008 0.000 0.243 285 I C 0.616 176.832 176.117 0.166 0.000 1.093 285 I CA 0.946 62.283 61.300 0.062 0.000 1.380 285 I CB -0.034 38.003 38.000 0.061 0.000 1.067 285 I HN 0.310 nan 8.210 nan 0.000 0.413 286 F N -0.815 119.111 119.950 -0.040 0.000 2.741 286 F HA 0.672 5.203 4.527 0.007 0.000 0.311 286 F C -0.051 175.687 175.800 -0.103 0.000 1.149 286 F CA -0.458 57.513 58.000 -0.048 0.000 0.930 286 F CB 0.289 39.258 39.000 -0.052 0.000 1.312 286 F HN 0.110 nan 8.300 nan 0.000 0.450 287 G N 1.191 110.001 108.800 0.016 0.000 2.562 287 G HA2 -0.148 3.817 3.960 0.008 0.000 0.250 287 G HA3 -0.148 3.817 3.960 0.008 0.000 0.250 287 G C -0.128 174.702 174.900 -0.117 0.000 1.269 287 G CA 0.719 45.757 45.100 -0.104 0.000 0.919 287 G HN 2.084 nan 8.290 nan 0.000 0.574 288 H N -0.989 118.029 119.070 -0.087 0.000 2.791 288 H HA -0.103 4.458 4.556 0.008 0.000 0.302 288 H C 1.392 176.712 175.328 -0.013 0.000 1.198 288 H CA 0.848 56.872 56.048 -0.040 0.000 1.145 288 H CB -1.372 28.344 29.762 -0.077 0.000 1.385 288 H HN 1.559 nan 8.280 nan 0.000 0.409 289 G N 0.278 109.150 108.800 0.118 0.000 2.467 289 G HA2 0.398 4.363 3.960 0.008 0.000 0.257 289 G HA3 0.398 4.363 3.960 0.008 0.000 0.257 289 G C 0.266 175.215 174.900 0.081 0.000 1.227 289 G CA -0.354 44.798 45.100 0.087 0.000 0.835 289 G HN 0.193 nan 8.290 nan 0.000 0.556 290 V N 1.333 121.284 119.914 0.061 0.000 2.655 290 V HA 0.109 4.234 4.120 0.008 0.000 0.300 290 V C 1.002 177.140 176.094 0.074 0.000 1.044 290 V CA 0.568 62.904 62.300 0.060 0.000 1.095 290 V CB 1.154 33.007 31.823 0.050 0.000 0.952 290 V HN 1.080 nan 8.190 nan 0.000 0.485 291 E N 3.898 124.151 120.200 0.088 0.000 2.907 291 E HA 0.410 4.765 4.350 0.008 0.000 0.197 291 E C 0.795 177.457 176.600 0.104 0.000 1.150 291 E CA 0.237 56.691 56.400 0.090 0.000 1.134 291 E CB 0.578 30.334 29.700 0.093 0.000 2.214 291 E HN 0.744 nan 8.360 nan 0.000 0.541 292 A N 1.924 124.826 122.820 0.136 0.000 2.409 292 A HA 0.343 4.668 4.320 0.008 0.000 0.267 292 A C 0.233 177.962 177.584 0.241 0.000 1.127 292 A CA 0.067 52.219 52.037 0.192 0.000 0.795 292 A CB 0.071 19.225 19.000 0.256 0.000 1.061 292 A HN 0.405 nan 8.150 nan 0.000 0.502 293 T N -0.273 114.379 114.554 0.164 0.000 2.918 293 T HA 0.606 4.961 4.350 0.008 0.000 0.283 293 T C 0.961 175.678 174.700 0.029 0.000 1.001 293 T CA 0.187 62.353 62.100 0.110 0.000 1.041 293 T CB 1.437 70.337 68.868 0.053 0.000 1.028 293 T HN 2.295 nan 8.240 nan 0.000 0.511 294 G N 0.078 108.863 108.800 -0.025 0.000 2.134 294 G HA2 -0.152 3.813 3.960 0.008 0.000 0.209 294 G HA3 -0.152 3.813 3.960 0.008 0.000 0.209 294 G C -0.313 174.394 174.900 -0.320 0.000 0.993 294 G CA -0.183 44.809 45.100 -0.180 0.000 0.669 294 G HN 0.804 nan 8.290 nan 0.000 0.519 295 Y N 0.000 120.328 120.300 0.046 0.000 2.660 295 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 295 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 295 Y CB 0.000 38.506 38.460 0.077 0.000 1.050 295 Y HN 0.000 nan 8.280 nan 0.000 0.758