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 3mbe_1_D DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRSKV AVTGGKVTLS cHQTNNHXXX XXXXDYMYWY RQDTGHGLRL DATA SEQUENCE IHYSYVXXXX ADSTEKGDIP XDGYKASRPX SQENFSLILE LASLSQTAVY DATA SEQUENCE FcASSWDRXA GNTLYFGEGS RLIVVEDLRN VTPPKVSLFE PSKAEIANKQ DATA SEQUENCE KATLVcLARG FFPDHVELSW WVNGKEVHSG VCTDPQAYKE SNYSYSLSSR DATA SEQUENCE LRVSATFWHN PRNHFRcQVQ FHGLSEEDKW PEGSPKPVTQ NISAEAWGRA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.606 177.584 0.037 0.000 1.274 3 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 3 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 4 V N 1.938 121.891 119.914 0.065 0.000 2.488 4 V HA 0.574 4.702 4.120 0.013 0.000 0.277 4 V C 0.242 176.395 176.094 0.099 0.000 1.046 4 V CA 0.709 63.059 62.300 0.082 0.000 0.986 4 V CB 0.752 32.634 31.823 0.098 0.000 0.989 4 V HN 1.118 nan 8.190 nan 0.000 0.475 5 T N 2.946 117.571 114.554 0.119 0.000 3.011 5 T HA 0.604 4.962 4.350 0.013 0.000 0.303 5 T C -0.752 174.027 174.700 0.132 0.000 0.997 5 T CA -0.949 61.222 62.100 0.118 0.000 1.007 5 T CB 1.492 70.428 68.868 0.115 0.000 1.017 5 T HN 0.615 nan 8.240 nan 0.000 0.443 6 Q N 1.579 121.452 119.800 0.121 0.000 2.195 6 Q HA 0.854 5.202 4.340 0.013 0.000 0.250 6 Q C -0.464 175.619 176.000 0.137 0.000 0.988 6 Q CA -1.210 54.691 55.803 0.164 0.000 0.911 6 Q CB 1.788 30.644 28.738 0.196 0.000 1.258 6 Q HN 0.933 nan 8.270 nan 0.000 0.475 7 S N -1.006 114.785 115.700 0.152 0.000 2.578 7 S HA 0.412 4.889 4.470 0.013 0.000 0.285 7 S C -3.041 171.613 174.600 0.090 0.000 1.126 7 S CA -1.271 56.990 58.200 0.101 0.000 0.878 7 S CB 1.169 64.411 63.200 0.071 0.000 1.091 7 S HN 0.414 nan 8.310 nan 0.000 0.450 8 P HA 0.298 nan 4.420 nan 0.000 0.271 8 P C 0.163 177.510 177.300 0.077 0.000 1.218 8 P CA -0.434 62.701 63.100 0.058 0.000 0.780 8 P CB 0.534 32.258 31.700 0.040 0.000 0.901 9 R N 0.170 120.717 120.500 0.077 0.000 2.307 9 R HA 0.130 4.478 4.340 0.013 0.000 0.199 9 R C 0.723 177.076 176.300 0.087 0.000 1.000 9 R CA 0.507 56.654 56.100 0.078 0.000 1.023 9 R CB -0.325 30.025 30.300 0.083 0.000 0.908 9 R HN 0.587 nan 8.270 nan 0.000 0.473 10 S N -0.097 115.664 115.700 0.101 0.000 2.578 10 S HA 0.434 4.912 4.470 0.013 0.000 0.285 10 S C -1.913 172.738 174.600 0.086 0.000 1.126 10 S CA -0.895 57.377 58.200 0.119 0.000 0.878 10 S CB 1.379 64.715 63.200 0.228 0.000 1.091 10 S HN 0.109 nan 8.310 nan 0.000 0.450 11 K N 2.298 122.736 120.400 0.064 0.000 2.527 11 K HA 0.772 5.100 4.320 0.013 0.000 0.260 11 K C -2.112 174.500 176.600 0.019 0.000 0.937 11 K CA -0.568 55.738 56.287 0.031 0.000 0.826 11 K CB 2.002 34.516 32.500 0.023 0.000 1.359 11 K HN 0.517 nan 8.250 nan 0.000 0.434 12 V N 2.049 121.962 119.914 -0.001 0.000 2.531 12 V HA 0.910 5.038 4.120 0.013 0.000 0.301 12 V C -0.811 175.289 176.094 0.010 0.000 1.034 12 V CA -0.588 61.708 62.300 -0.008 0.000 0.865 12 V CB 1.171 32.972 31.823 -0.037 0.000 0.995 12 V HN 0.899 nan 8.190 nan 0.000 0.424 13 A N 3.934 126.766 122.820 0.020 0.000 2.475 13 A HA 0.878 5.206 4.320 0.013 0.000 0.301 13 A C -0.631 176.977 177.584 0.040 0.000 1.059 13 A CA -0.652 51.402 52.037 0.027 0.000 0.710 13 A CB 1.775 20.785 19.000 0.016 0.000 1.288 13 A HN 0.666 nan 8.150 nan 0.000 0.408 14 V N 1.566 121.506 119.914 0.044 0.000 2.963 14 V HA 0.260 4.388 4.120 0.013 0.000 0.306 14 V C 1.248 177.365 176.094 0.038 0.000 1.077 14 V CA 0.375 62.705 62.300 0.050 0.000 1.124 14 V CB 0.937 32.787 31.823 0.045 0.000 0.987 14 V HN 1.058 nan 8.190 nan 0.000 0.487 15 T N 0.629 115.210 114.554 0.044 0.000 2.817 15 T HA 0.464 4.822 4.350 0.013 0.000 0.295 15 T C 0.982 175.693 174.700 0.019 0.000 0.958 15 T CA 0.263 62.383 62.100 0.033 0.000 1.157 15 T CB 0.614 69.508 68.868 0.042 0.000 0.898 15 T HN 1.897 nan 8.240 nan 0.000 0.536 16 G N 1.815 110.618 108.800 0.005 0.000 2.154 16 G HA2 0.103 4.070 3.960 0.013 0.000 0.186 16 G HA3 0.103 4.070 3.960 0.013 0.000 0.186 16 G C 0.222 175.118 174.900 -0.007 0.000 1.000 16 G CA -0.340 44.759 45.100 -0.003 0.000 0.664 16 G HN 1.263 nan 8.290 nan 0.000 0.513 17 G N -0.611 108.184 108.800 -0.008 0.000 2.537 17 G HA2 0.616 4.584 3.960 0.013 0.000 0.323 17 G HA3 0.616 4.584 3.960 0.013 0.000 0.323 17 G C -0.477 174.407 174.900 -0.027 0.000 1.207 17 G CA -0.510 44.583 45.100 -0.011 0.000 0.976 17 G HN 0.364 nan 8.290 nan 0.000 0.487 18 K N 0.840 121.223 120.400 -0.030 0.000 2.268 18 K HA 0.454 4.782 4.320 0.013 0.000 0.276 18 K C -0.542 176.029 176.600 -0.049 0.000 1.080 18 K CA -0.397 55.863 56.287 -0.045 0.000 0.910 18 K CB 0.693 33.167 32.500 -0.042 0.000 1.163 18 K HN 0.198 nan 8.250 nan 0.000 0.465 19 V N 3.185 123.059 119.914 -0.066 0.000 2.481 19 V HA 0.313 4.441 4.120 0.013 0.000 0.286 19 V C -0.098 175.927 176.094 -0.115 0.000 1.042 19 V CA -0.656 61.598 62.300 -0.077 0.000 0.928 19 V CB 1.522 33.299 31.823 -0.077 0.000 0.986 19 V HN 0.748 nan 8.190 nan 0.000 0.462 20 T N 5.684 120.172 114.554 -0.110 0.000 3.068 20 T HA 0.476 4.833 4.350 0.013 0.000 0.364 20 T C -0.359 174.255 174.700 -0.142 0.000 1.161 20 T CA -0.343 61.675 62.100 -0.136 0.000 1.155 20 T CB 0.250 69.064 68.868 -0.090 0.000 1.060 20 T HN 0.394 nan 8.240 nan 0.000 0.513 21 L N 2.167 123.240 121.223 -0.251 0.000 2.367 21 L HA 0.454 4.802 4.340 0.013 0.000 0.275 21 L C 0.726 177.528 176.870 -0.114 0.000 1.129 21 L CA -0.200 54.506 54.840 -0.223 0.000 0.839 21 L CB 0.674 42.438 42.059 -0.491 0.000 1.133 21 L HN 0.485 nan 8.230 nan 0.000 0.453 22 S N 1.355 117.111 115.700 0.094 0.000 2.681 22 S HA 0.620 5.097 4.470 0.013 0.000 0.299 22 S C -0.841 174.000 174.600 0.402 0.000 1.113 22 S CA -0.554 57.769 58.200 0.205 0.000 1.013 22 S CB 2.092 65.371 63.200 0.132 0.000 1.076 22 S HN 0.730 nan 8.310 nan 0.000 0.534 23 c N 2.338 121.175 118.600 0.395 0.000 2.985 23 c HA 0.702 5.279 4.570 0.013 0.000 0.314 23 c C -1.759 172.499 174.090 0.279 0.000 1.215 23 c CA -0.389 56.126 56.329 0.309 0.000 1.414 23 c CB 1.468 44.091 42.510 0.189 0.000 1.842 23 c HN 1.019 nan 8.230 nan 0.000 0.477 24 H N 4.845 123.978 119.070 0.105 0.000 3.042 24 H HA 0.409 4.972 4.556 0.013 0.000 0.345 24 H C -1.751 173.610 175.328 0.055 0.000 1.052 24 H CA 0.063 56.160 56.048 0.082 0.000 1.311 24 H CB 2.019 31.823 29.762 0.071 0.000 1.810 24 H HN 0.905 nan 8.280 nan 0.000 0.505 25 Q N 3.821 123.395 119.800 -0.376 0.000 2.365 25 Q HA 0.345 4.692 4.340 0.013 0.000 0.269 25 Q C -1.180 174.624 176.000 -0.326 0.000 1.061 25 Q CA -0.730 54.943 55.803 -0.217 0.000 0.816 25 Q CB 1.970 30.648 28.738 -0.101 0.000 1.325 25 Q HN 0.692 nan 8.270 nan 0.000 0.446 26 T N 2.463 116.920 114.554 -0.161 0.000 3.316 26 T HA 0.305 4.663 4.350 0.013 0.000 0.253 26 T C -0.138 174.470 174.700 -0.153 0.000 0.995 26 T CA -0.480 61.544 62.100 -0.127 0.000 1.031 26 T CB -0.275 68.582 68.868 -0.018 0.000 1.125 26 T HN 0.486 nan 8.240 nan 0.000 0.539 27 N N 2.023 120.575 118.700 -0.245 0.000 2.187 27 N HA 0.117 4.865 4.740 0.013 0.000 0.212 27 N C 0.553 175.823 175.510 -0.400 0.000 1.152 27 N CA -0.181 52.613 53.050 -0.426 0.000 0.872 27 N CB 0.058 38.034 38.487 -0.851 0.000 1.025 27 N HN 0.505 nan 8.380 nan 0.000 0.514 28 N N 1.013 119.605 118.700 -0.181 0.000 2.716 28 N HA -0.221 4.527 4.740 0.013 0.000 0.250 28 N C -0.803 174.822 175.510 0.192 0.000 1.033 28 N CA 0.496 53.534 53.050 -0.019 0.000 0.727 28 N CB -0.881 37.577 38.487 -0.047 0.000 0.950 28 N HN 0.547 nan 8.380 nan 0.000 0.541 38 Y N 1.440 121.706 120.300 -0.056 0.000 2.319 38 Y HA 0.574 5.132 4.550 0.013 0.000 0.328 38 Y C 0.777 176.445 175.900 -0.388 0.000 1.133 38 Y CA 0.307 58.260 58.100 -0.245 0.000 1.265 38 Y CB 0.815 39.116 38.460 -0.264 0.000 1.218 38 Y HN -0.263 nan 8.280 nan 0.000 0.508 39 M N 3.255 122.559 119.600 -0.493 0.000 2.550 39 M HA 0.495 4.983 4.480 0.013 0.000 0.292 39 M C -1.705 174.261 176.300 -0.558 0.000 1.221 39 M CA -0.873 54.151 55.300 -0.460 0.000 0.873 39 M CB 2.709 35.109 32.600 -0.333 0.000 1.727 39 M HN 0.513 nan 8.290 nan 0.000 0.459 40 Y N -1.079 119.268 120.300 0.078 0.000 2.581 40 Y HA 0.554 5.112 4.550 0.013 0.000 0.345 40 Y C -1.482 174.420 175.900 0.002 0.000 1.036 40 Y CA -0.804 57.353 58.100 0.096 0.000 1.042 40 Y CB 1.606 39.965 38.460 -0.167 0.000 1.289 40 Y HN 0.638 nan 8.280 nan 0.000 0.471 41 W N 1.856 123.282 121.300 0.211 0.000 2.554 41 W HA 0.592 5.260 4.660 0.012 0.000 0.324 41 W C -1.376 175.118 176.519 -0.042 0.000 1.018 41 W CA -0.545 56.867 57.345 0.112 0.000 1.243 41 W CB 1.086 30.557 29.460 0.017 0.000 1.345 41 W HN 0.428 nan 8.180 nan 0.000 0.441 42 Y N 1.746 122.376 120.300 0.550 0.000 2.618 42 Y HA 0.695 5.253 4.550 0.013 0.000 0.326 42 Y C 0.402 176.550 175.900 0.413 0.000 1.168 42 Y CA -1.277 57.056 58.100 0.389 0.000 1.269 42 Y CB 1.467 40.115 38.460 0.313 0.000 1.388 42 Y HN 0.291 nan 8.280 nan 0.000 0.528 43 R N 0.563 121.306 120.500 0.405 0.000 2.626 43 R HA 0.469 4.816 4.340 0.013 0.000 0.274 43 R C -1.885 174.465 176.300 0.083 0.000 1.031 43 R CA -1.034 55.153 56.100 0.144 0.000 0.898 43 R CB 1.752 32.049 30.300 -0.006 0.000 1.222 43 R HN 0.702 nan 8.270 nan 0.000 0.455 44 Q N 2.604 122.421 119.800 0.028 0.000 2.368 44 Q HA 0.241 4.589 4.340 0.013 0.000 0.263 44 Q C -1.224 174.793 176.000 0.028 0.000 1.009 44 Q CA -0.635 55.185 55.803 0.029 0.000 0.818 44 Q CB 1.445 30.224 28.738 0.067 0.000 1.239 44 Q HN 0.611 nan 8.270 nan 0.000 0.464 45 D N 2.368 122.835 120.400 0.112 0.000 2.228 45 D HA 0.122 4.770 4.640 0.013 0.000 0.247 45 D C -0.257 176.159 176.300 0.194 0.000 0.995 45 D CA -0.213 53.884 54.000 0.161 0.000 0.903 45 D CB 1.567 42.525 40.800 0.263 0.000 1.205 45 D HN 0.758 nan 8.370 nan 0.000 0.459 46 T N -0.864 113.736 114.554 0.077 0.000 2.452 46 T HA -0.119 4.239 4.350 0.013 0.000 0.437 46 T C 1.055 175.808 174.700 0.089 0.000 1.090 46 T CA 0.116 62.239 62.100 0.039 0.000 3.910 46 T CB -1.601 67.249 68.868 -0.030 0.000 0.584 46 T HN 0.754 nan 8.240 nan 0.000 0.203 47 G N 3.832 112.681 108.800 0.082 0.000 2.098 47 G HA2 -0.217 3.750 3.960 0.013 0.000 0.252 47 G HA3 -0.217 3.750 3.960 0.013 0.000 0.252 47 G C 0.480 175.467 174.900 0.145 0.000 0.785 47 G CA 0.611 45.757 45.100 0.076 0.000 1.123 47 G HN 1.819 nan 8.290 nan 0.000 0.375 48 H N 0.038 119.090 119.070 -0.029 0.000 3.038 48 H HA 0.452 5.016 4.556 0.013 0.000 0.238 48 H C 0.657 175.963 175.328 -0.036 0.000 1.246 48 H CA -0.026 56.006 56.048 -0.027 0.000 0.966 48 H CB -0.125 29.631 29.762 -0.010 0.000 2.394 48 H HN 1.714 nan 8.280 nan 0.000 0.633 49 G N 0.800 109.469 108.800 -0.218 0.000 2.662 49 G HA2 -0.097 3.871 3.960 0.013 0.000 0.686 49 G HA3 -0.097 3.871 3.960 0.013 0.000 0.686 49 G C -1.451 173.286 174.900 -0.270 0.000 1.271 49 G CA -0.563 44.378 45.100 -0.265 0.000 0.816 49 G HN 0.278 nan 8.290 nan 0.000 0.608 50 L N 0.637 121.715 121.223 -0.241 0.000 2.350 50 L HA 0.717 5.064 4.340 0.013 0.000 0.275 50 L C 1.150 178.000 176.870 -0.033 0.000 1.099 50 L CA 0.017 54.767 54.840 -0.149 0.000 0.808 50 L CB 1.266 43.146 42.059 -0.298 0.000 1.149 50 L HN 0.611 nan 8.230 nan 0.000 0.442 51 R N 2.398 122.981 120.500 0.138 0.000 2.513 51 R HA 0.480 4.827 4.340 0.013 0.000 0.301 51 R C -1.148 175.340 176.300 0.313 0.000 0.968 51 R CA -1.212 54.993 56.100 0.176 0.000 0.872 51 R CB 1.863 32.205 30.300 0.071 0.000 1.177 51 R HN 0.298 nan 8.270 nan 0.000 0.444 52 L N 3.652 125.054 121.223 0.299 0.000 2.485 52 L HA 0.090 4.438 4.340 0.013 0.000 0.275 52 L C 0.390 177.285 176.870 0.042 0.000 1.207 52 L CA 0.958 55.852 54.840 0.089 0.000 0.855 52 L CB 0.374 42.466 42.059 0.056 0.000 1.114 52 L HN 0.755 nan 8.230 nan 0.000 0.485 53 I N 2.220 122.784 120.570 -0.009 0.000 3.873 53 I HA 0.194 4.371 4.170 0.013 0.000 0.284 53 I C -0.133 175.815 176.117 -0.281 0.000 1.186 53 I CA -0.262 60.955 61.300 -0.139 0.000 1.362 53 I CB 0.181 38.047 38.000 -0.224 0.000 1.432 53 I HN 0.457 nan 8.210 nan 0.000 0.454 54 H N 0.147 119.359 119.070 0.236 0.000 2.974 54 H HA 0.447 5.011 4.556 0.013 0.000 0.366 54 H C -1.589 174.084 175.328 0.575 0.000 1.155 54 H CA -0.577 55.691 56.048 0.365 0.000 1.186 54 H CB 2.330 32.274 29.762 0.303 0.000 1.799 54 H HN -0.015 nan 8.280 nan 0.000 0.541 55 Y N -0.538 120.006 120.300 0.408 0.000 2.698 55 Y HA 0.723 5.280 4.550 0.013 0.000 0.332 55 Y C -0.505 175.364 175.900 -0.051 0.000 1.119 55 Y CA -1.567 56.639 58.100 0.177 0.000 1.109 55 Y CB 1.432 39.990 38.460 0.163 0.000 1.308 55 Y HN 0.476 nan 8.280 nan 0.000 0.499 56 S N 0.396 115.896 115.700 -0.334 0.000 2.582 56 S HA 0.347 4.825 4.470 0.013 0.000 0.296 56 S C -1.676 172.601 174.600 -0.538 0.000 1.118 56 S CA -0.613 57.227 58.200 -0.600 0.000 0.947 56 S CB -0.311 62.382 63.200 -0.845 0.000 1.131 56 S HN 1.080 nan 8.310 nan 0.000 0.453 57 Y N 3.189 123.171 120.300 -0.531 0.000 2.682 57 Y HA 0.761 5.319 4.550 0.013 0.000 0.251 57 Y C 0.011 175.644 175.900 -0.446 0.000 1.172 57 Y CA -0.340 57.348 58.100 -0.686 0.000 1.186 57 Y CB 0.050 37.861 38.460 -1.082 0.000 1.216 57 Y HN 0.572 nan 8.280 nan 0.000 0.540 64 D N -0.329 120.003 120.400 -0.113 0.000 3.068 64 D HA -0.132 4.515 4.640 0.013 0.000 0.218 64 D C 0.089 176.307 176.300 -0.137 0.000 1.145 64 D CA 2.072 56.016 54.000 -0.095 0.000 0.896 64 D CB -1.167 39.590 40.800 -0.072 0.000 1.105 64 D HN 1.042 nan 8.370 nan 0.000 0.423 65 S N -0.087 115.487 115.700 -0.210 0.000 2.659 65 S HA 0.521 4.999 4.470 0.013 0.000 0.312 65 S C -0.350 174.063 174.600 -0.313 0.000 1.114 65 S CA -0.249 57.783 58.200 -0.280 0.000 1.063 65 S CB 1.456 64.408 63.200 -0.412 0.000 0.996 65 S HN 0.034 nan 8.310 nan 0.000 0.478 66 T N 4.589 119.017 114.554 -0.210 0.000 2.895 66 T HA 0.564 4.921 4.350 0.013 0.000 0.283 66 T C -1.014 173.574 174.700 -0.187 0.000 1.014 66 T CA -0.709 61.298 62.100 -0.154 0.000 1.037 66 T CB 1.190 70.008 68.868 -0.083 0.000 1.006 66 T HN 0.594 nan 8.240 nan 0.000 0.468 67 E N 2.018 122.098 120.200 -0.200 0.000 2.256 67 E HA 0.294 4.651 4.350 0.013 0.000 0.268 67 E C -0.590 176.033 176.600 0.037 0.000 0.877 67 E CA -0.798 55.459 56.400 -0.240 0.000 0.757 67 E CB 2.226 31.511 29.700 -0.692 0.000 1.183 67 E HN 0.481 nan 8.360 nan 0.000 0.418 68 K N 0.791 121.290 120.400 0.165 0.000 2.380 68 K HA 0.299 4.627 4.320 0.013 0.000 0.267 68 K C 0.705 177.455 176.600 0.249 0.000 0.990 68 K CA 0.102 56.519 56.287 0.218 0.000 0.946 68 K CB 0.606 33.198 32.500 0.155 0.000 0.937 68 K HN 0.589 nan 8.250 nan 0.000 0.491 69 G N 0.670 109.526 108.800 0.094 0.000 2.890 69 G HA2 0.023 3.991 3.960 0.013 0.000 0.189 69 G HA3 0.023 3.991 3.960 0.013 0.000 0.189 69 G C 0.038 174.991 174.900 0.090 0.000 1.342 69 G CA -0.286 44.908 45.100 0.157 0.000 1.026 69 G HN 0.553 nan 8.290 nan 0.000 0.579 70 D N -0.240 120.203 120.400 0.072 0.000 2.162 70 D HA -0.031 4.616 4.640 0.013 0.000 0.205 70 D C 1.272 177.610 176.300 0.063 0.000 0.964 70 D CA 1.051 55.093 54.000 0.070 0.000 0.847 70 D CB 0.116 40.958 40.800 0.071 0.000 0.988 70 D HN 0.305 nan 8.370 nan 0.000 0.480 71 I N -0.913 119.690 120.570 0.056 0.000 2.886 71 I HA 0.357 4.535 4.170 0.013 0.000 0.311 71 I C -2.791 173.380 176.117 0.090 0.000 1.287 71 I CA -2.001 59.352 61.300 0.088 0.000 0.995 71 I CB 1.324 39.401 38.000 0.127 0.000 1.962 71 I HN -0.305 nan 8.210 nan 0.000 0.586 75 G N 1.358 110.145 108.800 -0.021 0.000 2.157 75 G HA2 -0.256 3.711 3.960 0.013 0.000 0.239 75 G HA3 -0.256 3.711 3.960 0.013 0.000 0.239 75 G C -0.518 174.119 174.900 -0.439 0.000 0.982 75 G CA 0.005 44.962 45.100 -0.238 0.000 0.650 75 G HN 0.417 nan 8.290 nan 0.000 0.527 76 Y N -0.243 120.090 120.300 0.054 0.000 2.536 76 Y HA 0.718 5.276 4.550 0.013 0.000 0.347 76 Y C 0.401 176.353 175.900 0.087 0.000 1.000 76 Y CA -1.062 57.064 58.100 0.043 0.000 1.051 76 Y CB 1.857 40.358 38.460 0.068 0.000 1.259 76 Y HN -0.044 nan 8.280 nan 0.000 0.468 77 K N 1.817 122.271 120.400 0.089 0.000 2.579 77 K HA 0.743 5.071 4.320 0.013 0.000 0.250 77 K C -0.855 175.599 176.600 -0.243 0.000 0.952 77 K CA -0.647 55.588 56.287 -0.087 0.000 0.857 77 K CB 2.125 34.581 32.500 -0.072 0.000 1.123 77 K HN 0.770 nan 8.250 nan 0.000 0.433 78 A N 1.539 124.063 122.820 -0.493 0.000 2.240 78 A HA 0.685 5.012 4.320 0.013 0.000 0.292 78 A C -0.297 177.173 177.584 -0.190 0.000 1.121 78 A CA -0.397 51.384 52.037 -0.426 0.000 0.851 78 A CB 1.114 19.841 19.000 -0.456 0.000 1.167 78 A HN 0.524 nan 8.150 nan 0.000 0.503 79 S N -1.072 114.606 115.700 -0.035 0.000 2.550 79 S HA 0.415 4.893 4.470 0.013 0.000 0.274 79 S C -1.104 173.666 174.600 0.284 0.000 1.110 79 S CA -0.616 57.634 58.200 0.082 0.000 1.013 79 S CB 0.729 63.925 63.200 -0.007 0.000 1.152 79 S HN 0.913 nan 8.310 nan 0.000 0.450 80 R N 5.317 125.970 120.500 0.254 0.000 2.666 80 R HA 0.476 4.824 4.340 0.013 0.000 0.275 80 R C -2.431 173.904 176.300 0.059 0.000 1.266 80 R CA -1.909 54.304 56.100 0.189 0.000 1.401 80 R CB 0.343 30.608 30.300 -0.058 0.000 1.145 80 R HN 0.389 nan 8.270 nan 0.000 0.581 84 Q N 0.175 119.969 119.800 -0.011 0.000 2.331 84 Q HA 0.075 4.422 4.340 0.013 0.000 0.203 84 Q C 0.749 176.725 176.000 -0.040 0.000 0.944 84 Q CA 1.381 57.167 55.803 -0.029 0.000 0.892 84 Q CB -0.090 28.643 28.738 -0.008 0.000 0.983 84 Q HN 0.716 nan 8.270 nan 0.000 0.482 85 E N 0.104 120.275 120.200 -0.049 0.000 2.415 85 E HA 0.124 4.481 4.350 0.013 0.000 0.197 85 E C -0.288 176.260 176.600 -0.087 0.000 1.007 85 E CA 0.153 56.458 56.400 -0.158 0.000 0.890 85 E CB 0.419 29.939 29.700 -0.301 0.000 0.891 85 E HN 0.200 nan 8.360 nan 0.000 0.496 86 N N 0.588 119.323 118.700 0.059 0.000 2.321 86 N HA 0.353 5.100 4.740 0.013 0.000 0.299 86 N C -1.500 174.182 175.510 0.288 0.000 1.048 86 N CA -0.497 52.660 53.050 0.179 0.000 0.836 86 N CB 1.869 40.470 38.487 0.190 0.000 1.269 86 N HN -0.087 nan 8.380 nan 0.000 0.486 87 F N 1.442 121.483 119.950 0.152 0.000 2.915 87 F HA 0.267 4.802 4.527 0.013 0.000 0.350 87 F C -1.006 175.063 175.800 0.448 0.000 1.248 87 F CA -0.795 57.339 58.000 0.223 0.000 1.084 87 F CB 0.729 39.831 39.000 0.170 0.000 1.391 87 F HN 0.200 nan 8.300 nan 0.000 0.548 88 S N 5.811 121.554 115.700 0.072 0.000 2.525 88 S HA 0.712 5.190 4.470 0.013 0.000 0.290 88 S C -0.972 173.339 174.600 -0.481 0.000 1.152 88 S CA -0.632 57.510 58.200 -0.096 0.000 1.072 88 S CB 2.085 65.251 63.200 -0.057 0.000 1.027 88 S HN 0.586 nan 8.310 nan 0.000 0.500 89 L N 2.958 123.708 121.223 -0.788 0.000 2.309 89 L HA 0.681 5.028 4.340 0.013 0.000 0.282 89 L C -1.424 175.147 176.870 -0.499 0.000 1.036 89 L CA -0.380 53.930 54.840 -0.884 0.000 0.806 89 L CB 0.905 42.062 42.059 -1.503 0.000 1.220 89 L HN 0.603 nan 8.230 nan 0.000 0.429 90 I N 5.232 125.621 120.570 -0.301 0.000 2.478 90 I HA 0.372 4.549 4.170 0.013 0.000 0.287 90 I C -0.995 175.051 176.117 -0.118 0.000 1.042 90 I CA -0.216 60.970 61.300 -0.190 0.000 1.067 90 I CB 1.779 39.691 38.000 -0.146 0.000 1.233 90 I HN 0.345 nan 8.210 nan 0.000 0.431 91 L N 5.108 126.250 121.223 -0.136 0.000 2.287 91 L HA 0.586 4.933 4.340 0.013 0.000 0.287 91 L C 0.844 177.643 176.870 -0.118 0.000 1.022 91 L CA -0.627 54.121 54.840 -0.155 0.000 0.814 91 L CB 1.261 43.215 42.059 -0.175 0.000 1.217 91 L HN 0.570 nan 8.230 nan 0.000 0.420 92 E N 3.300 123.436 120.200 -0.107 0.000 2.122 92 E HA 0.135 4.492 4.350 0.013 0.000 0.190 92 E C 0.250 176.811 176.600 -0.065 0.000 0.977 92 E CA 0.923 57.278 56.400 -0.076 0.000 0.820 92 E CB 0.462 30.124 29.700 -0.063 0.000 0.770 92 E HN 0.565 nan 8.360 nan 0.000 0.462 93 L N 1.427 122.604 121.223 -0.077 0.000 2.433 93 L HA 0.404 4.752 4.340 0.013 0.000 0.256 93 L C -0.335 176.495 176.870 -0.067 0.000 1.063 93 L CA -0.858 53.947 54.840 -0.059 0.000 0.922 93 L CB 1.461 43.490 42.059 -0.049 0.000 1.238 93 L HN -0.150 nan 8.230 nan 0.000 0.466 94 A N 2.061 124.849 122.820 -0.053 0.000 2.580 94 A HA 0.296 4.624 4.320 0.013 0.000 0.244 94 A C 0.750 178.321 177.584 -0.023 0.000 1.045 94 A CA 0.465 52.477 52.037 -0.042 0.000 0.761 94 A CB 0.107 19.097 19.000 -0.016 0.000 0.962 94 A HN 0.727 nan 8.150 nan 0.000 0.512 95 S N 2.144 117.830 115.700 -0.023 0.000 2.758 95 S HA 0.590 5.068 4.470 0.013 0.000 0.292 95 S C 0.848 175.469 174.600 0.036 0.000 1.131 95 S CA -0.531 57.670 58.200 0.001 0.000 0.997 95 S CB 0.701 63.892 63.200 -0.014 0.000 1.111 95 S HN 0.517 nan 8.310 nan 0.000 0.552 96 L N 1.164 122.416 121.223 0.048 0.000 2.131 96 L HA 0.026 4.374 4.340 0.013 0.000 0.206 96 L C 2.602 179.517 176.870 0.076 0.000 1.087 96 L CA 1.177 56.059 54.840 0.070 0.000 0.767 96 L CB -0.543 41.560 42.059 0.074 0.000 0.917 96 L HN 0.897 nan 8.230 nan 0.000 0.441 97 S N -1.453 114.287 115.700 0.068 0.000 2.607 97 S HA -0.061 4.417 4.470 0.013 0.000 0.224 97 S C 1.366 176.035 174.600 0.114 0.000 0.969 97 S CA 0.182 58.430 58.200 0.080 0.000 0.927 97 S CB -0.163 63.078 63.200 0.068 0.000 0.772 97 S HN 0.470 nan 8.310 nan 0.000 0.533 98 Q N 1.166 121.040 119.800 0.123 0.000 2.204 98 Q HA 0.193 4.541 4.340 0.013 0.000 0.209 98 Q C -0.614 175.533 176.000 0.244 0.000 0.861 98 Q CA -0.111 55.821 55.803 0.215 0.000 0.971 98 Q CB 0.572 29.401 28.738 0.152 0.000 1.095 98 Q HN 0.353 nan 8.270 nan 0.000 0.486 99 T N 1.499 116.142 114.554 0.148 0.000 2.737 99 T HA 0.523 4.881 4.350 0.013 0.000 0.296 99 T C -0.245 174.479 174.700 0.041 0.000 0.922 99 T CA -0.005 62.158 62.100 0.104 0.000 1.079 99 T CB 0.806 69.715 68.868 0.069 0.000 0.892 99 T HN 0.335 nan 8.240 nan 0.000 0.514 100 A N 3.140 125.938 122.820 -0.037 0.000 2.457 100 A HA 0.685 5.012 4.320 0.013 0.000 0.305 100 A C -1.605 175.771 177.584 -0.346 0.000 1.110 100 A CA -0.760 51.145 52.037 -0.221 0.000 0.616 100 A CB 0.816 19.614 19.000 -0.337 0.000 1.371 100 A HN 0.531 nan 8.150 nan 0.000 0.525 101 V N 0.973 120.671 119.914 -0.361 0.000 2.350 101 V HA 0.458 4.586 4.120 0.013 0.000 0.285 101 V C -1.463 174.512 176.094 -0.198 0.000 1.014 101 V CA -0.222 61.938 62.300 -0.233 0.000 0.831 101 V CB 0.375 32.156 31.823 -0.071 0.000 1.000 101 V HN 0.623 nan 8.190 nan 0.000 0.433 102 Y N 4.441 124.796 120.300 0.093 0.000 2.367 102 Y HA 0.576 5.134 4.550 0.013 0.000 0.342 102 Y C -0.136 175.963 175.900 0.332 0.000 0.979 102 Y CA -0.477 57.796 58.100 0.288 0.000 1.161 102 Y CB 0.948 39.558 38.460 0.249 0.000 1.155 102 Y HN 0.508 nan 8.280 nan 0.000 0.503 103 F N 2.443 122.714 119.950 0.536 0.000 2.420 103 F HA 0.418 4.952 4.527 0.012 0.000 0.342 103 F C 0.082 176.051 175.800 0.281 0.000 1.113 103 F CA -0.814 57.431 58.000 0.409 0.000 1.059 103 F CB 1.013 40.249 39.000 0.392 0.000 1.128 103 F HN 0.425 nan 8.300 nan 0.000 0.475 104 c N 4.444 123.094 118.600 0.084 0.000 2.295 104 c HA 0.916 5.494 4.570 0.013 0.000 0.331 104 c C -0.157 173.929 174.090 -0.007 0.000 1.280 104 c CA -0.258 55.843 56.329 -0.380 0.000 1.746 104 c CB -1.152 40.875 42.510 -0.805 0.000 2.328 104 c HN 0.899 nan 8.230 nan 0.000 0.521 105 A N 4.618 127.435 122.820 -0.006 0.000 2.413 105 A HA 0.930 5.258 4.320 0.013 0.000 0.307 105 A C -0.284 177.369 177.584 0.114 0.000 1.087 105 A CA -0.128 51.833 52.037 -0.127 0.000 0.750 105 A CB 1.696 20.185 19.000 -0.852 0.000 1.296 105 A HN 1.523 nan 8.150 nan 0.000 0.423 106 S N 0.053 115.824 115.700 0.119 0.000 2.709 106 S HA 0.952 5.430 4.470 0.013 0.000 0.302 106 S C -0.225 174.496 174.600 0.202 0.000 1.127 106 S CA 0.302 58.622 58.200 0.201 0.000 0.905 106 S CB 1.592 64.932 63.200 0.233 0.000 1.151 106 S HN 2.463 nan 8.310 nan 0.000 0.510 107 S N -0.448 115.314 115.700 0.104 0.000 2.655 107 S HA 0.734 5.212 4.470 0.013 0.000 0.266 107 S C -2.198 172.225 174.600 -0.295 0.000 1.149 107 S CA -0.659 57.332 58.200 -0.349 0.000 0.818 107 S CB 1.089 64.182 63.200 -0.177 0.000 1.130 107 S HN 2.175 nan 8.310 nan 0.000 0.476 108 W N 1.914 122.842 121.300 -0.620 0.000 4.294 108 W HA 0.392 5.060 4.660 0.013 0.000 0.266 108 W C -1.056 175.310 176.519 -0.256 0.000 1.296 108 W CA -0.623 56.568 57.345 -0.256 0.000 1.302 108 W CB 0.599 29.987 29.460 -0.121 0.000 1.188 108 W HN 0.924 nan 8.180 nan 0.000 0.519 109 D N 3.417 123.917 120.400 0.167 0.000 2.125 109 D HA 0.248 4.896 4.640 0.013 0.000 0.266 109 D C 0.608 176.786 176.300 -0.203 0.000 1.124 109 D CA 1.318 55.243 54.000 -0.124 0.000 0.913 109 D CB 0.316 40.991 40.800 -0.208 0.000 0.964 109 D HN 0.338 nan 8.370 nan 0.000 0.370 113 G N -0.100 108.614 108.800 -0.143 0.000 3.434 113 G HA2 0.545 4.512 3.960 0.013 0.000 0.197 113 G HA3 0.545 4.512 3.960 0.013 0.000 0.197 113 G C 0.598 175.409 174.900 -0.147 0.000 1.559 113 G CA 0.974 45.980 45.100 -0.156 0.000 0.852 113 G HN 2.521 nan 8.290 nan 0.000 0.682 114 N N -1.965 116.667 118.700 -0.113 0.000 2.895 114 N HA -0.315 4.433 4.740 0.013 0.000 0.237 114 N C 0.759 176.182 175.510 -0.145 0.000 0.934 114 N CA 3.416 56.418 53.050 -0.079 0.000 0.984 114 N CB -1.639 36.821 38.487 -0.045 0.000 1.089 114 N HN 0.876 nan 8.380 nan 0.000 0.604 115 T N -3.946 110.425 114.554 -0.306 0.000 3.253 115 T HA 0.378 4.736 4.350 0.013 0.000 0.299 115 T C 0.112 174.303 174.700 -0.847 0.000 0.927 115 T CA -0.013 61.746 62.100 -0.567 0.000 0.926 115 T CB -0.208 68.468 68.868 -0.320 0.000 1.183 115 T HN 0.524 nan 8.240 nan 0.000 0.557 116 L N 0.515 121.394 121.223 -0.574 0.000 2.349 116 L HA 0.685 5.033 4.340 0.013 0.000 0.275 116 L C -1.188 175.440 176.870 -0.404 0.000 1.115 116 L CA -1.360 53.225 54.840 -0.425 0.000 0.820 116 L CB -0.757 41.133 42.059 -0.281 0.000 1.135 116 L HN 0.225 nan 8.230 nan 0.000 0.445 117 Y N 3.162 123.481 120.300 0.031 0.000 2.346 117 Y HA 0.542 5.100 4.550 0.013 0.000 0.332 117 Y C -0.345 175.574 175.900 0.030 0.000 0.985 117 Y CA -0.823 57.327 58.100 0.083 0.000 1.112 117 Y CB 1.586 40.118 38.460 0.119 0.000 1.170 117 Y HN 0.516 nan 8.280 nan 0.000 0.447 118 F N 1.175 121.279 119.950 0.257 0.000 2.378 118 F HA 0.471 5.005 4.527 0.013 0.000 0.319 118 F C 1.269 177.195 175.800 0.210 0.000 1.155 118 F CA 0.253 58.382 58.000 0.214 0.000 1.157 118 F CB 0.635 39.734 39.000 0.165 0.000 1.252 118 F HN 0.557 nan 8.300 nan 0.000 0.550 119 G N 0.182 109.248 108.800 0.443 0.000 2.546 119 G HA2 0.255 4.222 3.960 0.013 0.000 0.239 119 G HA3 0.255 4.222 3.960 0.013 0.000 0.239 119 G C 0.111 175.200 174.900 0.314 0.000 1.476 119 G CA -0.253 45.012 45.100 0.274 0.000 1.064 119 G HN 0.655 nan 8.290 nan 0.000 0.561 120 E N -0.685 119.598 120.200 0.140 0.000 2.660 120 E HA 0.354 4.711 4.350 0.013 0.000 0.216 120 E C 0.738 177.237 176.600 -0.169 0.000 0.986 120 E CA 0.232 56.686 56.400 0.090 0.000 1.037 120 E CB 0.150 29.893 29.700 0.073 0.000 1.041 120 E HN 1.457 nan 8.360 nan 0.000 0.480 121 G N 0.765 109.179 108.800 -0.643 0.000 2.722 121 G HA2 -0.166 3.801 3.960 0.013 0.000 0.686 121 G HA3 -0.166 3.801 3.960 0.013 0.000 0.686 121 G C -0.596 174.084 174.900 -0.367 0.000 1.282 121 G CA -0.225 44.215 45.100 -1.100 0.000 0.817 121 G HN 0.125 nan 8.290 nan 0.000 0.605 122 S N 0.805 116.370 115.700 -0.225 0.000 2.652 122 S HA 0.423 4.901 4.470 0.013 0.000 0.252 122 S C 0.388 174.982 174.600 -0.010 0.000 1.219 122 S CA -0.665 57.527 58.200 -0.014 0.000 1.151 122 S CB 1.045 64.333 63.200 0.146 0.000 1.080 122 S HN 0.763 nan 8.310 nan 0.000 0.481 123 R N 2.668 123.103 120.500 -0.107 0.000 2.399 123 R HA 0.237 4.585 4.340 0.013 0.000 0.324 123 R C -0.526 175.738 176.300 -0.060 0.000 1.030 123 R CA -0.188 55.797 56.100 -0.191 0.000 0.984 123 R CB 0.046 30.002 30.300 -0.573 0.000 0.961 123 R HN 0.449 nan 8.270 nan 0.000 0.433 124 L N 6.338 127.576 121.223 0.024 0.000 2.309 124 L HA 0.572 4.920 4.340 0.013 0.000 0.282 124 L C -1.045 175.847 176.870 0.037 0.000 1.036 124 L CA -0.260 54.633 54.840 0.088 0.000 0.806 124 L CB 1.336 43.547 42.059 0.253 0.000 1.220 124 L HN 0.538 nan 8.230 nan 0.000 0.429 125 I N 5.359 125.943 120.570 0.023 0.000 2.569 125 I HA 0.452 4.629 4.170 0.013 0.000 0.290 125 I C -1.167 174.960 176.117 0.017 0.000 1.088 125 I CA -0.929 60.370 61.300 -0.000 0.000 1.047 125 I CB 2.129 40.094 38.000 -0.057 0.000 1.237 125 I HN 0.247 nan 8.210 nan 0.000 0.421 126 V N 6.410 126.348 119.914 0.040 0.000 2.444 126 V HA 0.499 4.627 4.120 0.013 0.000 0.294 126 V C -0.027 176.117 176.094 0.082 0.000 1.022 126 V CA -0.586 61.748 62.300 0.056 0.000 0.850 126 V CB 2.073 33.935 31.823 0.065 0.000 0.992 126 V HN 0.473 nan 8.190 nan 0.000 0.426 127 V N 3.386 123.355 119.914 0.091 0.000 2.919 127 V HA 0.439 4.566 4.120 0.013 0.000 0.316 127 V C 0.920 177.091 176.094 0.127 0.000 1.077 127 V CA -0.643 61.748 62.300 0.153 0.000 0.977 127 V CB 2.027 33.968 31.823 0.196 0.000 1.039 127 V HN 0.876 nan 8.190 nan 0.000 0.441 128 E N 0.596 120.879 120.200 0.139 0.000 2.107 128 E HA -0.027 4.331 4.350 0.013 0.000 0.191 128 E C -0.002 176.639 176.600 0.069 0.000 0.982 128 E CA 0.902 57.358 56.400 0.093 0.000 0.809 128 E CB 0.320 30.075 29.700 0.093 0.000 0.756 128 E HN 0.674 nan 8.360 nan 0.000 0.459 129 D N -0.685 119.759 120.400 0.072 0.000 2.964 129 D HA 0.129 4.777 4.640 0.013 0.000 0.234 129 D C 0.489 176.846 176.300 0.096 0.000 1.223 129 D CA -0.300 53.731 54.000 0.052 0.000 0.889 129 D CB 1.858 42.658 40.800 0.001 0.000 1.609 129 D HN -0.074 nan 8.370 nan 0.000 0.523 130 L N 2.903 124.199 121.223 0.121 0.000 2.275 130 L HA -0.055 4.292 4.340 0.013 0.000 0.215 130 L C 2.377 179.419 176.870 0.286 0.000 1.119 130 L CA 0.596 55.559 54.840 0.205 0.000 0.790 130 L CB -0.056 42.141 42.059 0.229 0.000 0.919 130 L HN 0.270 nan 8.230 nan 0.000 0.443 131 R N 0.360 120.968 120.500 0.179 0.000 2.119 131 R HA -0.182 4.166 4.340 0.013 0.000 0.246 131 R C 1.824 178.264 176.300 0.233 0.000 1.146 131 R CA 1.701 57.908 56.100 0.179 0.000 0.962 131 R CB -0.522 29.786 30.300 0.014 0.000 0.863 131 R HN 0.488 nan 8.270 nan 0.000 0.442 132 N N 0.674 119.455 118.700 0.135 0.000 2.519 132 N HA -0.067 4.681 4.740 0.013 0.000 0.186 132 N C 0.052 175.825 175.510 0.438 0.000 1.062 132 N CA 0.556 53.670 53.050 0.107 0.000 0.910 132 N CB -0.040 38.317 38.487 -0.216 0.000 0.958 132 N HN 0.013 nan 8.380 nan 0.000 0.445 133 V N 1.309 121.501 119.914 0.463 0.000 2.521 133 V HA 0.146 4.274 4.120 0.013 0.000 0.286 133 V C 0.733 177.042 176.094 0.358 0.000 1.034 133 V CA 0.180 62.759 62.300 0.465 0.000 1.045 133 V CB 0.947 32.957 31.823 0.311 0.000 0.974 133 V HN 0.187 nan 8.190 nan 0.000 0.480 134 T N 6.178 120.944 114.554 0.353 0.000 3.041 134 T HA 0.490 4.847 4.350 0.013 0.000 0.321 134 T C -3.005 171.536 174.700 -0.266 0.000 1.184 134 T CA -1.515 60.652 62.100 0.112 0.000 1.050 134 T CB 2.401 71.345 68.868 0.126 0.000 1.159 134 T HN 0.373 nan 8.240 nan 0.000 0.469 135 P HA 0.339 nan 4.420 nan 0.000 0.272 135 P C -2.643 174.390 177.300 -0.444 0.000 1.254 135 P CA -0.936 61.643 63.100 -0.867 0.000 0.795 135 P CB -0.252 31.248 31.700 -0.332 0.000 1.022 136 P HA 0.288 nan 4.420 nan 0.000 0.280 136 P C -0.991 176.289 177.300 -0.033 0.000 1.272 136 P CA -0.388 62.680 63.100 -0.054 0.000 0.819 136 P CB 0.551 32.173 31.700 -0.129 0.000 1.122 137 K N 0.727 121.150 120.400 0.039 0.000 2.347 137 K HA 0.348 4.676 4.320 0.013 0.000 0.262 137 K C -0.919 175.690 176.600 0.015 0.000 1.052 137 K CA -0.648 55.649 56.287 0.016 0.000 0.946 137 K CB 0.634 33.155 32.500 0.035 0.000 1.220 137 K HN 0.172 nan 8.250 nan 0.000 0.450 138 V N 3.100 122.997 119.914 -0.028 0.000 2.368 138 V HA 0.155 4.283 4.120 0.013 0.000 0.266 138 V C 0.137 176.189 176.094 -0.071 0.000 1.045 138 V CA -0.491 61.782 62.300 -0.044 0.000 0.899 138 V CB 0.499 32.274 31.823 -0.081 0.000 1.006 138 V HN 0.679 nan 8.190 nan 0.000 0.470 139 S N 5.815 121.464 115.700 -0.084 0.000 2.478 139 S HA 0.721 5.198 4.470 0.013 0.000 0.312 139 S C -0.843 173.593 174.600 -0.273 0.000 1.094 139 S CA -0.723 57.347 58.200 -0.217 0.000 1.081 139 S CB 1.898 64.910 63.200 -0.314 0.000 1.007 139 S HN 0.504 nan 8.310 nan 0.000 0.475 140 L N 3.516 124.594 121.223 -0.241 0.000 2.264 140 L HA 0.602 4.949 4.340 0.013 0.000 0.289 140 L C -1.499 175.262 176.870 -0.182 0.000 1.044 140 L CA -0.538 54.236 54.840 -0.111 0.000 0.807 140 L CB -0.102 41.951 42.059 -0.011 0.000 1.192 140 L HN 0.680 nan 8.230 nan 0.000 0.425 141 F N 3.816 123.814 119.950 0.080 0.000 2.404 141 F HA 0.358 4.891 4.527 0.009 0.000 0.358 141 F C 0.886 176.696 175.800 0.017 0.000 1.120 141 F CA -0.436 57.594 58.000 0.049 0.000 1.144 141 F CB 0.644 39.666 39.000 0.037 0.000 1.133 141 F HN 0.518 nan 8.300 nan 0.000 0.495 142 E N 4.367 124.663 120.200 0.161 0.000 2.408 142 E HA 0.109 4.467 4.350 0.013 0.000 0.259 142 E C -1.962 174.603 176.600 -0.058 0.000 1.110 142 E CA -1.562 54.868 56.400 0.050 0.000 0.929 142 E CB 0.195 29.980 29.700 0.142 0.000 0.971 142 E HN 0.301 nan 8.360 nan 0.000 0.438 143 P HA -0.032 nan 4.420 nan 0.000 0.271 143 P C -0.805 176.386 177.300 -0.182 0.000 1.244 143 P CA -0.150 62.737 63.100 -0.356 0.000 0.793 143 P CB 0.546 31.790 31.700 -0.761 0.000 0.984 144 S N -0.242 115.363 115.700 -0.158 0.000 2.457 144 S HA 0.160 4.638 4.470 0.013 0.000 0.289 144 S C 0.883 175.443 174.600 -0.066 0.000 1.163 144 S CA -0.609 57.543 58.200 -0.080 0.000 1.078 144 S CB 0.052 63.212 63.200 -0.068 0.000 0.987 144 S HN 0.214 nan 8.310 nan 0.000 0.482 145 K N 3.213 123.608 120.400 -0.007 0.000 2.442 145 K HA -0.055 4.273 4.320 0.013 0.000 0.198 145 K C 1.929 178.542 176.600 0.022 0.000 1.044 145 K CA 1.062 57.370 56.287 0.034 0.000 0.948 145 K CB -0.124 32.419 32.500 0.072 0.000 0.762 145 K HN 0.643 nan 8.250 nan 0.000 0.472 146 A N 1.610 124.429 122.820 -0.001 0.000 1.840 146 A HA -0.204 4.124 4.320 0.013 0.000 0.214 146 A C 2.108 179.684 177.584 -0.014 0.000 1.198 146 A CA 1.351 53.386 52.037 -0.004 0.000 0.608 146 A CB -0.447 18.546 19.000 -0.012 0.000 0.839 146 A HN 0.346 nan 8.150 nan 0.000 0.443 147 E N 0.016 120.192 120.200 -0.040 0.000 2.049 147 E HA -0.230 4.128 4.350 0.013 0.000 0.198 147 E C 1.912 178.487 176.600 -0.042 0.000 1.007 147 E CA 1.784 58.151 56.400 -0.054 0.000 0.809 147 E CB -0.326 29.318 29.700 -0.094 0.000 0.749 147 E HN 0.652 nan 8.360 nan 0.000 0.450 148 I N 0.887 121.428 120.570 -0.048 0.000 2.194 148 I HA -0.303 3.875 4.170 0.013 0.000 0.246 148 I C 2.615 178.767 176.117 0.059 0.000 1.093 148 I CA 1.246 62.544 61.300 -0.004 0.000 1.355 148 I CB -0.447 37.568 38.000 0.025 0.000 1.046 148 I HN 0.184 nan 8.210 nan 0.000 0.413 149 A N 0.974 123.827 122.820 0.054 0.000 1.843 149 A HA -0.133 4.194 4.320 0.013 0.000 0.213 149 A C 2.144 179.750 177.584 0.036 0.000 1.202 149 A CA 1.513 53.585 52.037 0.058 0.000 0.607 149 A CB -0.758 18.272 19.000 0.049 0.000 0.847 149 A HN 0.420 nan 8.150 nan 0.000 0.445 150 N N -0.442 118.269 118.700 0.018 0.000 2.244 150 N HA -0.088 4.659 4.740 0.013 0.000 0.183 150 N C 1.179 176.692 175.510 0.006 0.000 1.016 150 N CA 1.297 54.352 53.050 0.009 0.000 0.866 150 N CB -0.040 38.446 38.487 -0.001 0.000 0.980 150 N HN 0.500 nan 8.380 nan 0.000 0.430 151 K N 0.174 120.575 120.400 0.001 0.000 2.412 151 K HA 0.126 4.454 4.320 0.013 0.000 0.202 151 K C -0.249 176.354 176.600 0.004 0.000 1.102 151 K CA 0.025 56.308 56.287 -0.005 0.000 1.027 151 K CB 0.879 33.365 32.500 -0.023 0.000 0.931 151 K HN -0.152 nan 8.250 nan 0.000 0.557 152 Q N 0.723 120.535 119.800 0.019 0.000 2.494 152 Q HA -0.167 4.181 4.340 0.013 0.000 0.272 152 Q C -1.277 174.738 176.000 0.024 0.000 1.145 152 Q CA 1.107 56.936 55.803 0.043 0.000 0.943 152 Q CB -1.590 27.179 28.738 0.053 0.000 1.338 152 Q HN 0.195 nan 8.270 nan 0.000 0.492 153 K N -0.637 119.751 120.400 -0.019 0.000 2.513 153 K HA 0.790 5.118 4.320 0.013 0.000 0.251 153 K C -1.015 175.506 176.600 -0.132 0.000 0.939 153 K CA -0.220 56.034 56.287 -0.055 0.000 0.793 153 K CB 1.960 34.424 32.500 -0.059 0.000 1.241 153 K HN 0.124 nan 8.250 nan 0.000 0.431 154 A N 2.071 124.769 122.820 -0.204 0.000 2.274 154 A HA 0.454 4.781 4.320 0.013 0.000 0.309 154 A C -0.401 176.951 177.584 -0.387 0.000 1.226 154 A CA -0.279 51.515 52.037 -0.405 0.000 0.853 154 A CB 0.662 19.201 19.000 -0.768 0.000 1.146 154 A HN 0.545 nan 8.150 nan 0.000 0.518 155 T N 3.476 117.817 114.554 -0.355 0.000 2.767 155 T HA 0.528 4.885 4.350 0.013 0.000 0.284 155 T C -0.328 174.179 174.700 -0.322 0.000 0.973 155 T CA 0.019 61.939 62.100 -0.300 0.000 0.996 155 T CB 0.253 68.998 68.868 -0.206 0.000 0.927 155 T HN 0.407 nan 8.240 nan 0.000 0.456 156 L N 3.505 124.543 121.223 -0.310 0.000 2.344 156 L HA 0.736 5.083 4.340 0.013 0.000 0.272 156 L C -0.395 176.468 176.870 -0.013 0.000 1.035 156 L CA -0.707 54.034 54.840 -0.165 0.000 0.807 156 L CB 1.667 43.658 42.059 -0.112 0.000 1.237 156 L HN 0.316 nan 8.230 nan 0.000 0.442 157 V N 0.698 120.722 119.914 0.183 0.000 2.525 157 V HA 0.303 4.431 4.120 0.013 0.000 0.299 157 V C -0.784 175.582 176.094 0.454 0.000 1.034 157 V CA -0.681 61.788 62.300 0.282 0.000 0.863 157 V CB 1.811 33.731 31.823 0.163 0.000 0.999 157 V HN 0.894 nan 8.190 nan 0.000 0.423 158 c N 7.001 125.914 118.600 0.521 0.000 2.330 158 c HA 0.854 5.431 4.570 0.013 0.000 0.344 158 c C -0.329 173.934 174.090 0.289 0.000 1.273 158 c CA -0.431 56.093 56.329 0.325 0.000 1.879 158 c CB 0.214 42.784 42.510 0.100 0.000 2.376 158 c HN 0.876 nan 8.230 nan 0.000 0.534 159 L N 6.258 127.635 121.223 0.256 0.000 2.385 159 L HA 0.818 5.165 4.340 0.013 0.000 0.273 159 L C -0.378 176.603 176.870 0.184 0.000 0.990 159 L CA -0.050 54.952 54.840 0.268 0.000 0.821 159 L CB 1.720 44.023 42.059 0.406 0.000 1.279 159 L HN 0.830 nan 8.230 nan 0.000 0.412 160 A N 5.656 128.597 122.820 0.200 0.000 2.310 160 A HA 0.819 5.147 4.320 0.013 0.000 0.304 160 A C -0.550 177.255 177.584 0.368 0.000 1.231 160 A CA -0.618 51.530 52.037 0.185 0.000 0.799 160 A CB 0.618 19.650 19.000 0.054 0.000 1.162 160 A HN 0.787 nan 8.150 nan 0.000 0.486 161 R N 0.850 121.531 120.500 0.302 0.000 2.832 161 R HA 0.659 5.007 4.340 0.013 0.000 0.271 161 R C 0.641 177.087 176.300 0.243 0.000 0.996 161 R CA -0.081 56.184 56.100 0.276 0.000 0.977 161 R CB 1.854 32.256 30.300 0.171 0.000 1.168 161 R HN 1.589 nan 8.270 nan 0.000 0.482 162 G N 1.723 110.589 108.800 0.110 0.000 2.198 162 G HA2 -0.255 3.713 3.960 0.013 0.000 0.257 162 G HA3 -0.255 3.713 3.960 0.013 0.000 0.257 162 G C -0.315 174.648 174.900 0.104 0.000 1.042 162 G CA 0.578 45.712 45.100 0.057 0.000 0.791 162 G HN 0.504 nan 8.290 nan 0.000 0.502 163 F N -1.859 118.153 119.950 0.103 0.000 2.541 163 F HA 0.932 5.466 4.527 0.012 0.000 0.331 163 F C -0.553 175.485 175.800 0.397 0.000 1.057 163 F CA -2.934 55.098 58.000 0.055 0.000 0.975 163 F CB 1.510 40.440 39.000 -0.118 0.000 1.246 163 F HN 0.143 nan 8.300 nan 0.000 0.484 164 F N 2.236 122.428 119.950 0.403 0.000 2.623 164 F HA 0.643 5.177 4.527 0.013 0.000 0.323 164 F C -3.194 172.976 175.800 0.618 0.000 1.158 164 F CA -2.569 55.710 58.000 0.465 0.000 1.030 164 F CB 2.202 41.409 39.000 0.346 0.000 1.280 164 F HN 0.310 nan 8.300 nan 0.000 0.474 165 P HA 0.290 nan 4.420 nan 0.000 0.287 165 P C -0.413 176.923 177.300 0.061 0.000 1.292 165 P CA -0.404 62.510 63.100 -0.310 0.000 0.879 165 P CB 1.005 32.355 31.700 -0.583 0.000 1.214 166 D N -1.528 118.667 120.400 -0.341 0.000 2.421 166 D HA -0.231 4.417 4.640 0.013 0.000 0.241 166 D C -0.222 176.103 176.300 0.041 0.000 1.114 166 D CA 1.000 54.755 54.000 -0.410 0.000 1.018 166 D CB -1.048 39.270 40.800 -0.802 0.000 0.872 166 D HN 0.556 nan 8.370 nan 0.000 0.508 167 H N -0.322 118.756 119.070 0.012 0.000 2.725 167 H HA 0.395 4.959 4.556 0.013 0.000 0.283 167 H C -0.639 174.674 175.328 -0.024 0.000 1.110 167 H CA -0.855 55.146 56.048 -0.077 0.000 1.289 167 H CB 0.924 30.577 29.762 -0.183 0.000 1.400 167 H HN 0.014 nan 8.280 nan 0.000 0.493 168 V N 1.440 121.368 119.914 0.025 0.000 3.206 168 V HA 0.608 4.735 4.120 0.013 0.000 0.305 168 V C -1.133 174.964 176.094 0.004 0.000 1.257 168 V CA -1.014 61.261 62.300 -0.042 0.000 1.057 168 V CB 2.525 34.205 31.823 -0.239 0.000 1.075 168 V HN 0.578 nan 8.190 nan 0.000 0.443 169 E N 0.984 121.199 120.200 0.025 0.000 2.260 169 E HA 0.681 5.038 4.350 0.013 0.000 0.266 169 E C -1.489 175.131 176.600 0.033 0.000 0.887 169 E CA -0.166 56.268 56.400 0.056 0.000 0.777 169 E CB 2.032 31.801 29.700 0.114 0.000 1.205 169 E HN 0.897 nan 8.360 nan 0.000 0.414 170 L N 2.780 124.024 121.223 0.035 0.000 2.317 170 L HA 0.754 5.101 4.340 0.013 0.000 0.281 170 L C -0.929 175.955 176.870 0.023 0.000 1.024 170 L CA -0.173 54.665 54.840 -0.003 0.000 0.810 170 L CB 0.989 43.053 42.059 0.009 0.000 1.240 170 L HN 0.706 nan 8.230 nan 0.000 0.427 171 S N 1.733 117.399 115.700 -0.056 0.000 2.556 171 S HA 0.627 5.105 4.470 0.013 0.000 0.271 171 S C -1.783 172.747 174.600 -0.118 0.000 1.135 171 S CA -0.848 57.352 58.200 -0.001 0.000 0.858 171 S CB 1.050 64.320 63.200 0.118 0.000 1.114 171 S HN 0.499 nan 8.310 nan 0.000 0.468 172 W N 0.466 121.704 121.300 -0.102 0.000 2.587 172 W HA 0.664 5.331 4.660 0.011 0.000 0.324 172 W C -1.597 174.794 176.519 -0.214 0.000 1.040 172 W CA -0.306 57.027 57.345 -0.021 0.000 1.222 172 W CB 1.506 30.945 29.460 -0.036 0.000 1.381 172 W HN 0.720 nan 8.180 nan 0.000 0.483 173 W N 3.585 124.991 121.300 0.177 0.000 2.492 173 W HA 0.496 5.163 4.660 0.012 0.000 0.287 173 W C -0.992 175.577 176.519 0.082 0.000 1.008 173 W CA -0.859 56.538 57.345 0.087 0.000 1.557 173 W CB 0.805 30.283 29.460 0.030 0.000 1.419 173 W HN -0.138 nan 8.180 nan 0.000 0.408 174 V N 4.767 124.803 119.914 0.202 0.000 2.387 174 V HA 0.087 4.214 4.120 0.013 0.000 0.260 174 V C 0.426 176.548 176.094 0.046 0.000 1.054 174 V CA -0.293 62.038 62.300 0.052 0.000 0.967 174 V CB 0.155 32.025 31.823 0.078 0.000 1.036 174 V HN 0.649 nan 8.190 nan 0.000 0.481 175 N N 4.480 123.183 118.700 0.005 0.000 2.780 175 N HA -0.188 4.560 4.740 0.013 0.000 0.247 175 N C 1.186 176.755 175.510 0.098 0.000 1.076 175 N CA 1.175 54.242 53.050 0.028 0.000 0.688 175 N CB -1.227 37.282 38.487 0.036 0.000 0.957 175 N HN 1.336 nan 8.380 nan 0.000 0.551 176 G N -0.978 107.922 108.800 0.166 0.000 2.257 176 G HA2 -0.377 3.590 3.960 0.013 0.000 0.267 176 G HA3 -0.377 3.590 3.960 0.013 0.000 0.267 176 G C 0.062 175.244 174.900 0.469 0.000 0.984 176 G CA 1.198 46.434 45.100 0.227 0.000 0.626 176 G HN 0.515 nan 8.290 nan 0.000 0.540 177 K N 0.960 121.556 120.400 0.327 0.000 2.235 177 K HA 0.406 4.733 4.320 0.013 0.000 0.266 177 K C 0.195 176.724 176.600 -0.119 0.000 0.980 177 K CA -0.637 55.755 56.287 0.174 0.000 0.849 177 K CB 1.907 34.450 32.500 0.071 0.000 1.098 177 K HN 0.379 nan 8.250 nan 0.000 0.445 178 E N 1.948 121.750 120.200 -0.664 0.000 2.436 178 E HA 0.074 4.432 4.350 0.013 0.000 0.262 178 E C -0.688 175.577 176.600 -0.558 0.000 1.063 178 E CA -0.270 55.463 56.400 -1.110 0.000 0.944 178 E CB 0.723 29.650 29.700 -1.288 0.000 0.950 178 E HN 0.341 nan 8.360 nan 0.000 0.444 179 V N 1.214 120.776 119.914 -0.587 0.000 2.925 179 V HA 0.392 4.519 4.120 0.013 0.000 0.311 179 V C -0.139 175.623 176.094 -0.553 0.000 1.104 179 V CA -0.684 61.388 62.300 -0.380 0.000 0.954 179 V CB 1.881 33.608 31.823 -0.159 0.000 1.022 179 V HN 0.856 nan 8.190 nan 0.000 0.427 180 H N 0.775 119.797 119.070 -0.080 0.000 3.440 180 H HA 0.283 4.847 4.556 0.013 0.000 0.259 180 H C 0.859 176.146 175.328 -0.067 0.000 1.120 180 H CA 0.455 56.468 56.048 -0.059 0.000 1.191 180 H CB 1.327 31.056 29.762 -0.054 0.000 1.537 180 H HN 0.661 nan 8.280 nan 0.000 0.547 181 S N 0.539 116.249 115.700 0.017 0.000 2.416 181 S HA 0.398 4.875 4.470 0.013 0.000 0.287 181 S C 1.201 175.751 174.600 -0.083 0.000 1.139 181 S CA 0.586 58.769 58.200 -0.029 0.000 1.058 181 S CB 0.010 63.187 63.200 -0.037 0.000 0.967 181 S HN 0.721 nan 8.310 nan 0.000 0.495 182 G N 3.124 111.870 108.800 -0.090 0.000 2.130 182 G HA2 -0.179 3.789 3.960 0.013 0.000 0.216 182 G HA3 -0.179 3.789 3.960 0.013 0.000 0.216 182 G C -0.123 174.655 174.900 -0.204 0.000 0.999 182 G CA 0.024 45.044 45.100 -0.133 0.000 0.686 182 G HN 0.917 nan 8.290 nan 0.000 0.515 183 V N -0.543 119.264 119.914 -0.178 0.000 2.769 183 V HA 0.807 4.935 4.120 0.013 0.000 0.312 183 V C 0.360 176.386 176.094 -0.114 0.000 1.058 183 V CA -0.171 61.982 62.300 -0.245 0.000 0.952 183 V CB 2.143 33.846 31.823 -0.201 0.000 1.019 183 V HN 0.988 nan 8.190 nan 0.000 0.445 184 C N 3.605 122.852 119.300 -0.089 0.000 3.102 184 C HA 0.561 5.028 4.460 0.013 0.000 0.363 184 C C 0.173 175.215 174.990 0.086 0.000 1.048 184 C CA -0.148 58.875 59.018 0.009 0.000 1.330 184 C CB -0.175 27.559 27.740 -0.010 0.000 1.771 184 C HN 1.103 nan 8.230 nan 0.000 0.526 185 T N 1.184 115.822 114.554 0.140 0.000 2.899 185 T HA 0.452 4.810 4.350 0.013 0.000 0.284 185 T C -0.232 174.554 174.700 0.144 0.000 1.004 185 T CA -0.207 62.004 62.100 0.184 0.000 1.043 185 T CB 1.175 70.162 68.868 0.197 0.000 1.013 185 T HN 0.663 nan 8.240 nan 0.000 0.518 186 D N 2.379 122.876 120.400 0.161 0.000 2.312 186 D HA 0.237 4.885 4.640 0.013 0.000 0.252 186 D C -1.260 175.092 176.300 0.087 0.000 1.150 186 D CA -1.718 52.378 54.000 0.160 0.000 0.870 186 D CB 1.769 42.723 40.800 0.257 0.000 1.153 186 D HN 0.349 nan 8.370 nan 0.000 0.457 187 P HA -0.074 nan 4.420 nan 0.000 0.218 187 P C 0.162 177.447 177.300 -0.024 0.000 1.149 187 P CA 0.993 64.114 63.100 0.035 0.000 0.817 187 P CB 0.484 32.213 31.700 0.049 0.000 0.785 188 Q N -1.267 118.464 119.800 -0.115 0.000 2.394 188 Q HA 0.605 4.952 4.340 0.013 0.000 0.273 188 Q C -0.671 174.991 176.000 -0.563 0.000 1.089 188 Q CA -0.961 54.696 55.803 -0.244 0.000 0.812 188 Q CB 2.488 31.125 28.738 -0.168 0.000 1.353 188 Q HN -0.052 nan 8.270 nan 0.000 0.438 189 A N 1.862 124.504 122.820 -0.296 0.000 2.407 189 A HA 0.431 4.758 4.320 0.013 0.000 0.248 189 A C -1.110 176.341 177.584 -0.221 0.000 1.082 189 A CA 0.061 51.999 52.037 -0.165 0.000 0.785 189 A CB 0.057 19.125 19.000 0.114 0.000 1.020 189 A HN 0.552 nan 8.150 nan 0.000 0.489 190 Y N 1.351 121.820 120.300 0.282 0.000 2.587 190 Y HA 0.322 4.880 4.550 0.013 0.000 0.328 190 Y C 0.545 176.492 175.900 0.077 0.000 0.980 190 Y CA -0.688 57.513 58.100 0.168 0.000 1.272 190 Y CB 0.957 39.481 38.460 0.107 0.000 1.094 190 Y HN 0.712 nan 8.280 nan 0.000 0.503 191 K N 3.480 123.942 120.400 0.105 0.000 2.453 191 K HA -0.050 4.277 4.320 0.013 0.000 0.280 191 K C 0.749 177.239 176.600 -0.184 0.000 1.045 191 K CA 0.491 56.582 56.287 -0.326 0.000 1.059 191 K CB 0.605 32.839 32.500 -0.445 0.000 0.901 191 K HN 0.887 nan 8.250 nan 0.000 0.475 192 E N 1.751 121.818 120.200 -0.222 0.000 2.228 192 E HA 0.077 4.434 4.350 0.013 0.000 0.197 192 E C -0.066 176.423 176.600 -0.186 0.000 0.909 192 E CA -0.338 55.978 56.400 -0.140 0.000 0.911 192 E CB 0.317 29.971 29.700 -0.078 0.000 0.887 192 E HN 0.258 nan 8.360 nan 0.000 0.481 193 S N 0.624 116.175 115.700 -0.248 0.000 2.722 193 S HA 0.181 4.658 4.470 0.013 0.000 0.292 193 S C 0.510 174.863 174.600 -0.412 0.000 1.135 193 S CA -0.716 57.326 58.200 -0.264 0.000 1.003 193 S CB 1.372 64.453 63.200 -0.198 0.000 1.067 193 S HN 0.143 nan 8.310 nan 0.000 0.546 194 N N 0.243 118.645 118.700 -0.497 0.000 2.149 194 N HA -0.104 4.644 4.740 0.013 0.000 0.188 194 N C -0.223 174.615 175.510 -1.121 0.000 1.019 194 N CA 1.496 54.049 53.050 -0.827 0.000 0.857 194 N CB -0.089 37.762 38.487 -1.061 0.000 0.997 194 N HN 0.667 nan 8.380 nan 0.000 0.426 195 Y N -1.225 118.789 120.300 -0.476 0.000 2.629 195 Y HA 0.402 4.960 4.550 0.012 0.000 0.282 195 Y C -0.045 175.528 175.900 -0.546 0.000 0.994 195 Y CA -0.620 56.938 58.100 -0.904 0.000 1.126 195 Y CB 0.546 38.474 38.460 -0.886 0.000 1.187 195 Y HN -0.193 nan 8.280 nan 0.000 0.600 196 S N 0.154 115.669 115.700 -0.309 0.000 2.603 196 S HA 0.630 5.107 4.470 0.013 0.000 0.274 196 S C -1.537 172.845 174.600 -0.363 0.000 1.168 196 S CA -0.340 57.746 58.200 -0.189 0.000 0.963 196 S CB 0.731 63.847 63.200 -0.139 0.000 1.078 196 S HN 0.234 nan 8.310 nan 0.000 0.477 197 Y N 1.491 121.519 120.300 -0.453 0.000 2.621 197 Y HA 0.769 5.327 4.550 0.012 0.000 0.334 197 Y C 0.662 176.244 175.900 -0.529 0.000 1.074 197 Y CA -0.595 57.205 58.100 -0.500 0.000 1.149 197 Y CB 2.273 40.360 38.460 -0.621 0.000 1.302 197 Y HN 0.621 nan 8.280 nan 0.000 0.501 198 S N 1.144 116.887 115.700 0.071 0.000 2.546 198 S HA 0.723 5.201 4.470 0.013 0.000 0.274 198 S C -2.092 172.771 174.600 0.439 0.000 1.121 198 S CA -0.592 57.783 58.200 0.290 0.000 0.887 198 S CB 2.009 65.346 63.200 0.229 0.000 1.094 198 S HN 0.474 nan 8.310 nan 0.000 0.474 199 L N 2.652 124.159 121.223 0.474 0.000 2.526 199 L HA 0.724 5.072 4.340 0.013 0.000 0.263 199 L C -0.398 176.650 176.870 0.297 0.000 0.943 199 L CA 0.042 55.099 54.840 0.361 0.000 0.859 199 L CB 1.910 44.151 42.059 0.304 0.000 1.313 199 L HN 0.785 nan 8.230 nan 0.000 0.406 200 S N 2.615 118.492 115.700 0.294 0.000 2.786 200 S HA 0.995 5.473 4.470 0.013 0.000 0.307 200 S C -0.312 174.442 174.600 0.256 0.000 1.121 200 S CA -0.116 58.241 58.200 0.261 0.000 0.975 200 S CB 1.751 65.092 63.200 0.235 0.000 1.220 200 S HN 1.136 nan 8.310 nan 0.000 0.550 201 S N -0.613 115.258 115.700 0.285 0.000 2.645 201 S HA 0.588 5.065 4.470 0.013 0.000 0.268 201 S C -2.189 172.618 174.600 0.346 0.000 1.110 201 S CA -0.973 57.427 58.200 0.333 0.000 0.823 201 S CB 0.836 64.325 63.200 0.482 0.000 1.091 201 S HN 1.268 nan 8.310 nan 0.000 0.466 202 R N 1.077 121.658 120.500 0.136 0.000 2.629 202 R HA 0.809 5.156 4.340 0.013 0.000 0.266 202 R C -2.067 173.882 176.300 -0.585 0.000 1.051 202 R CA -1.046 54.960 56.100 -0.158 0.000 0.895 202 R CB 0.948 31.198 30.300 -0.083 0.000 1.246 202 R HN 0.578 nan 8.270 nan 0.000 0.459 203 L N 0.722 121.426 121.223 -0.864 0.000 2.354 203 L HA 0.693 5.041 4.340 0.013 0.000 0.264 203 L C -1.155 175.430 176.870 -0.475 0.000 1.008 203 L CA -0.732 53.597 54.840 -0.851 0.000 0.819 203 L CB 2.263 43.541 42.059 -1.302 0.000 1.339 203 L HN 0.822 nan 8.230 nan 0.000 0.420 204 R N 2.864 123.165 120.500 -0.331 0.000 2.532 204 R HA 0.830 5.177 4.340 0.013 0.000 0.297 204 R C -1.914 174.288 176.300 -0.162 0.000 0.984 204 R CA -0.566 55.394 56.100 -0.233 0.000 0.884 204 R CB 1.748 31.938 30.300 -0.185 0.000 1.182 204 R HN 0.601 nan 8.270 nan 0.000 0.442 205 V N 1.673 121.512 119.914 -0.125 0.000 2.823 205 V HA 0.501 4.629 4.120 0.013 0.000 0.312 205 V C 0.029 176.136 176.094 0.021 0.000 1.072 205 V CA -1.232 61.054 62.300 -0.022 0.000 0.937 205 V CB 1.777 33.685 31.823 0.141 0.000 1.013 205 V HN 0.934 nan 8.190 nan 0.000 0.430 206 S N 2.097 117.833 115.700 0.061 0.000 2.558 206 S HA 0.266 4.744 4.470 0.013 0.000 0.293 206 S C 1.425 176.124 174.600 0.165 0.000 1.292 206 S CA 0.147 58.405 58.200 0.097 0.000 1.063 206 S CB 0.960 64.227 63.200 0.111 0.000 0.831 206 S HN 1.681 nan 8.310 nan 0.000 0.499 207 A N 3.548 126.440 122.820 0.120 0.000 1.917 207 A HA -0.115 4.212 4.320 0.013 0.000 0.219 207 A C 2.419 180.127 177.584 0.206 0.000 1.182 207 A CA 2.140 54.250 52.037 0.122 0.000 0.633 207 A CB -2.044 17.047 19.000 0.151 0.000 0.819 207 A HN 1.088 nan 8.150 nan 0.000 0.448 208 T N -2.190 112.523 114.554 0.267 0.000 2.759 208 T HA -0.211 4.146 4.350 0.013 0.000 0.269 208 T C 1.668 176.537 174.700 0.281 0.000 1.042 208 T CA 1.544 63.819 62.100 0.293 0.000 1.140 208 T CB -0.512 68.488 68.868 0.221 0.000 0.864 208 T HN 0.374 nan 8.240 nan 0.000 0.455 209 F N 0.761 120.812 119.950 0.168 0.000 2.206 209 F HA 0.102 4.636 4.527 0.012 0.000 0.298 209 F C 2.223 178.177 175.800 0.257 0.000 1.090 209 F CA 0.583 58.702 58.000 0.198 0.000 1.323 209 F CB -0.296 38.825 39.000 0.200 0.000 1.028 209 F HN 0.291 nan 8.300 nan 0.000 0.492 210 W N 0.329 121.692 121.300 0.104 0.000 2.525 210 W HA -0.176 4.490 4.660 0.009 0.000 0.259 210 W C 1.295 177.746 176.519 -0.114 0.000 1.253 210 W CA 1.289 58.594 57.345 -0.066 0.000 1.262 210 W CB -0.435 28.864 29.460 -0.268 0.000 1.122 210 W HN 0.147 nan 8.180 nan 0.000 0.607 211 H N -0.058 118.974 119.070 -0.064 0.000 2.497 211 H HA 0.002 4.565 4.556 0.011 0.000 0.282 211 H C 0.459 175.677 175.328 -0.183 0.000 1.003 211 H CA 0.608 56.552 56.048 -0.174 0.000 1.307 211 H CB -0.537 29.222 29.762 -0.006 0.000 1.437 211 H HN -0.043 nan 8.280 nan 0.000 0.544 212 N N 2.984 121.644 118.700 -0.066 0.000 2.429 212 N HA -0.040 4.708 4.740 0.013 0.000 0.271 212 N C -1.962 173.488 175.510 -0.101 0.000 1.272 212 N CA -1.203 51.783 53.050 -0.108 0.000 0.921 212 N CB 1.012 39.376 38.487 -0.205 0.000 1.128 212 N HN 0.049 nan 8.380 nan 0.000 0.481 213 P HA -0.015 nan 4.420 nan 0.000 0.242 213 P C 0.830 178.183 177.300 0.087 0.000 1.197 213 P CA 0.554 63.650 63.100 -0.007 0.000 0.765 213 P CB 0.147 31.800 31.700 -0.078 0.000 0.936 214 R N -0.581 119.957 120.500 0.062 0.000 2.246 214 R HA 0.073 4.420 4.340 0.013 0.000 0.199 214 R C 0.074 176.508 176.300 0.224 0.000 0.984 214 R CA 0.244 56.423 56.100 0.132 0.000 1.015 214 R CB -0.154 30.163 30.300 0.029 0.000 0.930 214 R HN 0.062 nan 8.270 nan 0.000 0.475 215 N N 1.369 120.093 118.700 0.040 0.000 2.514 215 N HA 0.024 4.772 4.740 0.013 0.000 0.277 215 N C -1.264 174.056 175.510 -0.317 0.000 1.126 215 N CA 0.052 52.977 53.050 -0.209 0.000 0.978 215 N CB 0.970 39.137 38.487 -0.532 0.000 1.106 215 N HN 0.258 nan 8.380 nan 0.000 0.461 216 H N 2.045 120.644 119.070 -0.785 0.000 2.538 216 H HA 0.393 4.957 4.556 0.013 0.000 0.353 216 H C -1.347 173.445 175.328 -0.894 0.000 1.109 216 H CA -0.569 54.852 56.048 -1.044 0.000 1.192 216 H CB 0.692 29.700 29.762 -1.256 0.000 1.555 216 H HN 0.332 nan 8.280 nan 0.000 0.518 217 F N 4.191 123.601 119.950 -0.901 0.000 2.460 217 F HA 0.412 4.947 4.527 0.014 0.000 0.341 217 F C 0.352 175.924 175.800 -0.380 0.000 1.130 217 F CA -0.752 57.055 58.000 -0.323 0.000 0.962 217 F CB 1.494 40.517 39.000 0.038 0.000 1.171 217 F HN 0.318 nan 8.300 nan 0.000 0.436 218 R N 2.737 123.274 120.500 0.061 0.000 2.561 218 R HA 0.729 5.077 4.340 0.013 0.000 0.297 218 R C -1.402 174.915 176.300 0.029 0.000 0.969 218 R CA -0.593 55.535 56.100 0.047 0.000 0.879 218 R CB 1.525 31.899 30.300 0.123 0.000 1.178 218 R HN 0.896 nan 8.270 nan 0.000 0.445 219 c N 3.750 122.216 118.600 -0.224 0.000 2.303 219 c HA 0.554 5.131 4.570 0.013 0.000 0.326 219 c C -0.586 173.288 174.090 -0.360 0.000 1.285 219 c CA -0.451 55.489 56.329 -0.647 0.000 1.675 219 c CB 1.022 42.937 42.510 -0.991 0.000 2.289 219 c HN 0.949 nan 8.230 nan 0.000 0.512 220 Q N 3.695 123.328 119.800 -0.278 0.000 2.330 220 Q HA 0.714 5.062 4.340 0.013 0.000 0.269 220 Q C -1.367 174.557 176.000 -0.127 0.000 1.022 220 Q CA -0.410 55.307 55.803 -0.143 0.000 0.796 220 Q CB 1.949 30.664 28.738 -0.038 0.000 1.271 220 Q HN 0.825 nan 8.270 nan 0.000 0.450 221 V N 3.951 123.791 119.914 -0.124 0.000 2.459 221 V HA 0.338 4.466 4.120 0.013 0.000 0.295 221 V C -0.634 175.414 176.094 -0.077 0.000 1.029 221 V CA -0.623 61.615 62.300 -0.104 0.000 0.874 221 V CB 1.757 33.500 31.823 -0.133 0.000 0.985 221 V HN 0.757 nan 8.190 nan 0.000 0.438 222 Q N 4.049 123.819 119.800 -0.050 0.000 2.462 222 Q HA 0.363 4.710 4.340 0.013 0.000 0.247 222 Q C -1.177 174.798 176.000 -0.041 0.000 1.044 222 Q CA -0.630 55.132 55.803 -0.067 0.000 0.803 222 Q CB 0.895 29.586 28.738 -0.077 0.000 1.190 222 Q HN 0.647 nan 8.270 nan 0.000 0.507 223 F N 3.588 123.410 119.950 -0.212 0.000 2.506 223 F HA 0.143 4.679 4.527 0.014 0.000 0.351 223 F C -0.391 175.253 175.800 -0.260 0.000 1.136 223 F CA 0.180 58.068 58.000 -0.187 0.000 1.298 223 F CB 0.564 39.478 39.000 -0.144 0.000 1.145 223 F HN 0.503 nan 8.300 nan 0.000 0.593 224 H N 5.145 123.663 119.070 -0.920 0.000 2.718 224 H HA 0.365 4.928 4.556 0.012 0.000 0.295 224 H C 0.355 175.082 175.328 -1.000 0.000 1.051 224 H CA -0.151 55.413 56.048 -0.807 0.000 1.260 224 H CB 0.768 30.069 29.762 -0.768 0.000 1.403 224 H HN 0.841 nan 8.280 nan 0.000 0.488 225 G N 2.522 110.898 108.800 -0.706 0.000 3.247 225 G HA2 0.403 4.371 3.960 0.013 0.000 0.163 225 G HA3 0.403 4.371 3.960 0.013 0.000 0.163 225 G C -0.047 174.719 174.900 -0.224 0.000 1.206 225 G CA -0.640 44.157 45.100 -0.505 0.000 0.918 225 G HN 0.343 nan 8.290 nan 0.000 0.625 226 L N 0.059 121.193 121.223 -0.150 0.000 2.468 226 L HA 0.567 4.914 4.340 0.013 0.000 0.254 226 L C 0.653 177.471 176.870 -0.086 0.000 1.171 226 L CA -0.333 54.453 54.840 -0.091 0.000 0.809 226 L CB 1.488 43.503 42.059 -0.073 0.000 1.155 226 L HN 0.476 nan 8.230 nan 0.000 0.473 227 S N -1.212 114.459 115.700 -0.048 0.000 2.745 227 S HA 0.259 4.737 4.470 0.013 0.000 0.306 227 S C 0.505 175.094 174.600 -0.018 0.000 1.137 227 S CA -0.529 57.647 58.200 -0.041 0.000 0.900 227 S CB 1.572 64.753 63.200 -0.031 0.000 1.176 227 S HN 0.626 nan 8.310 nan 0.000 0.520 228 E N 1.162 121.353 120.200 -0.015 0.000 2.097 228 E HA -0.179 4.179 4.350 0.013 0.000 0.196 228 E C 1.589 178.198 176.600 0.015 0.000 1.000 228 E CA 1.650 58.050 56.400 0.000 0.000 0.804 228 E CB -0.089 29.609 29.700 -0.003 0.000 0.740 228 E HN 0.695 nan 8.360 nan 0.000 0.454 229 E N 0.873 121.079 120.200 0.010 0.000 2.331 229 E HA -0.151 4.206 4.350 0.013 0.000 0.199 229 E C -0.485 176.134 176.600 0.032 0.000 1.008 229 E CA 0.617 57.026 56.400 0.016 0.000 0.843 229 E CB 0.023 29.728 29.700 0.008 0.000 0.761 229 E HN 0.305 nan 8.360 nan 0.000 0.507 230 D N 0.625 121.050 120.400 0.042 0.000 2.210 230 D HA 0.129 4.776 4.640 0.013 0.000 0.249 230 D C -0.777 175.593 176.300 0.118 0.000 1.078 230 D CA -0.137 53.907 54.000 0.073 0.000 0.875 230 D CB 1.257 42.099 40.800 0.069 0.000 1.175 230 D HN -0.084 nan 8.370 nan 0.000 0.440 231 K N 1.953 122.431 120.400 0.130 0.000 2.339 231 K HA 0.254 4.581 4.320 0.013 0.000 0.286 231 K C -0.801 175.956 176.600 0.262 0.000 1.050 231 K CA -0.482 55.892 56.287 0.145 0.000 0.956 231 K CB 1.412 33.960 32.500 0.080 0.000 0.990 231 K HN 0.471 nan 8.250 nan 0.000 0.475 232 W N 4.869 126.177 121.300 0.013 0.000 2.839 232 W HA 0.265 4.932 4.660 0.012 0.000 0.334 232 W C -2.264 174.264 176.519 0.014 0.000 1.064 232 W CA -1.985 55.370 57.345 0.017 0.000 1.236 232 W CB 1.303 30.776 29.460 0.022 0.000 1.405 232 W HN 0.522 nan 8.180 nan 0.000 0.478 233 P HA -0.006 nan 4.420 nan 0.000 0.278 233 P C 0.492 177.668 177.300 -0.206 0.000 1.268 233 P CA 0.443 63.300 63.100 -0.405 0.000 0.813 233 P CB 0.852 32.204 31.700 -0.579 0.000 1.180 234 E N -0.858 119.265 120.200 -0.127 0.000 2.216 234 E HA 0.019 4.377 4.350 0.013 0.000 0.192 234 E C 1.869 178.474 176.600 0.008 0.000 0.973 234 E CA 0.711 57.096 56.400 -0.024 0.000 0.851 234 E CB -0.403 29.283 29.700 -0.023 0.000 0.804 234 E HN 0.576 nan 8.360 nan 0.000 0.477 235 G N 1.458 110.236 108.800 -0.036 0.000 2.733 235 G HA2 -0.153 3.815 3.960 0.013 0.000 0.213 235 G HA3 -0.153 3.815 3.960 0.013 0.000 0.213 235 G C 0.823 175.783 174.900 0.100 0.000 1.351 235 G CA 0.079 45.185 45.100 0.011 0.000 0.853 235 G HN 0.136 nan 8.290 nan 0.000 0.590 236 S N 1.789 117.579 115.700 0.151 0.000 2.576 236 S HA 0.359 4.837 4.470 0.013 0.000 0.272 236 S C -2.236 172.679 174.600 0.524 0.000 1.352 236 S CA -0.699 57.693 58.200 0.319 0.000 1.021 236 S CB 1.143 64.587 63.200 0.408 0.000 0.887 236 S HN 0.154 nan 8.310 nan 0.000 0.542 237 P HA 0.226 nan 4.420 nan 0.000 0.275 237 P C -0.556 176.676 177.300 -0.114 0.000 1.228 237 P CA -0.489 62.699 63.100 0.147 0.000 0.786 237 P CB 0.423 32.154 31.700 0.051 0.000 0.927 238 K N 3.673 123.817 120.400 -0.426 0.000 2.401 238 K HA 0.102 4.429 4.320 0.013 0.000 0.278 238 K C -1.849 174.387 176.600 -0.607 0.000 1.018 238 K CA -1.263 54.416 56.287 -1.015 0.000 0.981 238 K CB -0.117 32.022 32.500 -0.601 0.000 0.933 238 K HN 0.292 nan 8.250 nan 0.000 0.477 239 P HA 0.005 nan 4.420 nan 0.000 0.220 239 P C -0.234 177.019 177.300 -0.078 0.000 1.778 239 P CA -0.314 62.657 63.100 -0.215 0.000 0.912 239 P CB -0.163 31.461 31.700 -0.126 0.000 1.861 240 V N -2.533 117.299 119.914 -0.136 0.000 3.857 240 V HA 0.225 4.353 4.120 0.013 0.000 0.275 240 V C 0.521 176.564 176.094 -0.085 0.000 0.992 240 V CA 0.091 62.319 62.300 -0.120 0.000 0.998 240 V CB -0.752 31.000 31.823 -0.119 0.000 1.234 240 V HN 0.042 nan 8.190 nan 0.000 0.438 241 T N 2.874 117.338 114.554 -0.149 0.000 2.743 241 T HA 0.531 4.888 4.350 0.013 0.000 0.293 241 T C -0.253 174.354 174.700 -0.155 0.000 0.945 241 T CA -0.266 61.703 62.100 -0.219 0.000 1.030 241 T CB 0.249 68.938 68.868 -0.299 0.000 0.912 241 T HN 0.882 nan 8.240 nan 0.000 0.483 242 Q N 2.681 122.416 119.800 -0.109 0.000 2.456 242 Q HA 0.505 4.853 4.340 0.013 0.000 0.283 242 Q C -1.174 174.768 176.000 -0.096 0.000 1.084 242 Q CA -1.295 54.458 55.803 -0.083 0.000 0.801 242 Q CB 1.486 30.203 28.738 -0.035 0.000 1.434 242 Q HN 0.221 nan 8.270 nan 0.000 0.419 243 N N 1.517 120.156 118.700 -0.103 0.000 2.678 243 N HA 0.375 5.122 4.740 0.013 0.000 0.231 243 N C -1.013 174.434 175.510 -0.105 0.000 1.038 243 N CA -0.087 52.897 53.050 -0.111 0.000 0.932 243 N CB 0.527 38.933 38.487 -0.136 0.000 1.176 243 N HN 0.523 nan 8.380 nan 0.000 0.511 244 I N 0.543 121.058 120.570 -0.092 0.000 2.395 244 I HA 0.190 4.367 4.170 0.013 0.000 0.289 244 I C 0.863 176.915 176.117 -0.108 0.000 1.023 244 I CA -0.005 61.240 61.300 -0.092 0.000 1.350 244 I CB 1.191 39.140 38.000 -0.084 0.000 1.409 244 I HN 0.200 nan 8.210 nan 0.000 0.507 245 S N 3.851 119.489 115.700 -0.103 0.000 2.740 245 S HA 0.955 5.432 4.470 0.013 0.000 0.300 245 S C -1.313 173.232 174.600 -0.092 0.000 1.147 245 S CA -0.508 57.624 58.200 -0.114 0.000 0.871 245 S CB 2.011 65.138 63.200 -0.121 0.000 1.173 245 S HN 0.760 nan 8.310 nan 0.000 0.510 246 A N 1.767 124.532 122.820 -0.091 0.000 2.547 246 A HA 0.592 4.919 4.320 0.013 0.000 0.300 246 A C -1.113 176.440 177.584 -0.051 0.000 1.061 246 A CA -0.754 51.243 52.037 -0.066 0.000 0.808 246 A CB 0.692 19.639 19.000 -0.088 0.000 1.304 246 A HN 0.751 nan 8.150 nan 0.000 0.393 247 E N 1.112 121.306 120.200 -0.010 0.000 0.000 247 E HA 0.916 5.274 4.350 0.013 0.000 0.000 247 E C -0.251 176.347 176.600 -0.002 0.000 0.000 247 E CA -0.985 55.393 56.400 -0.037 0.000 0.000 247 E CB 2.175 31.874 29.700 -0.002 0.000 0.000 247 E HN 1.889 nan 8.360 nan 0.000 0.000 248 A N -0.313 122.442 122.820 -0.108 0.000 2.597 248 A HA 0.511 4.839 4.320 0.013 0.000 0.292 248 A C -2.260 175.313 177.584 -0.018 0.000 1.057 248 A CA -0.892 51.192 52.037 0.079 0.000 0.674 248 A CB 0.562 19.705 19.000 0.239 0.000 1.278 248 A HN 0.604 nan 8.150 nan 0.000 0.416 249 W N 0.163 121.541 121.300 0.129 0.000 2.758 249 W HA 0.610 5.276 4.660 0.011 0.000 0.355 249 W C 0.900 177.298 176.519 -0.201 0.000 1.223 249 W CA 0.269 57.651 57.345 0.062 0.000 1.182 249 W CB 1.366 30.844 29.460 0.030 0.000 1.464 249 W HN 1.074 nan 8.180 nan 0.000 0.630 250 G N 0.544 109.410 108.800 0.111 0.000 2.507 250 G HA2 0.734 4.702 3.960 0.013 0.000 0.271 250 G HA3 0.734 4.702 3.960 0.013 0.000 0.271 250 G C -0.865 173.813 174.900 -0.370 0.000 1.189 250 G CA -0.625 44.225 45.100 -0.418 0.000 0.859 250 G HN 0.520 nan 8.290 nan 0.000 0.542 251 R N -0.974 119.213 120.500 -0.522 0.000 2.752 251 R HA 0.728 5.076 4.340 0.013 0.000 0.277 251 R C -0.953 175.374 176.300 0.044 0.000 1.024 251 R CA -0.849 55.145 56.100 -0.177 0.000 0.866 251 R CB 0.686 30.929 30.300 -0.095 0.000 1.278 251 R HN 0.944 nan 8.270 nan 0.000 0.473 252 A N 0.000 122.871 122.820 0.084 0.000 2.254 252 A HA 0.000 4.328 4.320 0.013 0.000 0.244 252 A CA 0.000 52.075 52.037 0.063 0.000 0.836 252 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486