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 1fg9_1_C DATA FIRST_RESID 12 DATA SEQUENCE VPTPTNVTIE SYNMNPIVYW EYQIMPQVPV FTVEVKNYGV KNSEWIDAcI DATA SEQUENCE NISHHYcNIS DHVGDPSNSL WVRVKARVGQ KESAYAKSEE FAVcRDGKIG DATA SEQUENCE PPKLDIRKEE KQIMIDIFHP SVFVNGDEQE XXXDPETTcY IRVYNVYVRM DATA SEQUENCE NGSEIQYKIL TQKEDDcDEI QcQLAIPVSS LNSQYcVSAE GVLHVWGVTT DATA SEQUENCE EKSKEVcITI FNS 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.154 176.094 0.101 0.000 1.182 12 V CA 0.000 62.336 62.300 0.060 0.000 1.235 12 V CB 0.000 31.875 31.823 0.087 0.000 1.184 13 P HA 0.434 nan 4.420 nan 0.000 0.271 13 P C -0.298 177.154 177.300 0.254 0.000 1.238 13 P CA 0.599 63.847 63.100 0.247 0.000 0.794 13 P CB 0.279 32.155 31.700 0.292 0.000 0.959 14 T N -1.832 112.833 114.554 0.186 0.000 2.859 14 T HA 0.537 4.886 4.350 -0.003 0.000 0.281 14 T C -2.579 172.119 174.700 -0.004 0.000 1.005 14 T CA -2.353 59.763 62.100 0.027 0.000 1.025 14 T CB 0.664 69.536 68.868 0.005 0.000 0.977 14 T HN 0.085 nan 8.240 nan 0.000 0.458 15 P HA 0.280 nan 4.420 nan 0.000 0.268 15 P C -0.200 177.083 177.300 -0.028 0.000 1.208 15 P CA -0.111 62.844 63.100 -0.242 0.000 0.777 15 P CB 0.486 31.890 31.700 -0.492 0.000 0.875 16 T N 0.820 115.417 114.554 0.071 0.000 2.906 16 T HA 0.374 4.722 4.350 -0.003 0.000 0.295 16 T C -0.453 174.308 174.700 0.101 0.000 1.075 16 T CA -0.621 61.531 62.100 0.088 0.000 1.005 16 T CB 0.121 69.058 68.868 0.115 0.000 1.136 16 T HN 0.417 nan 8.240 nan 0.000 0.498 17 N N 0.921 119.671 118.700 0.084 0.000 2.714 17 N HA -0.117 4.622 4.740 -0.003 0.000 0.253 17 N C -0.163 175.412 175.510 0.108 0.000 1.024 17 N CA 0.684 53.786 53.050 0.087 0.000 0.726 17 N CB -1.892 36.647 38.487 0.086 0.000 0.908 17 N HN 0.559 nan 8.380 nan 0.000 0.542 18 V N -0.114 119.857 119.914 0.095 0.000 2.763 18 V HA 0.295 4.413 4.120 -0.003 0.000 0.306 18 V C 1.161 177.301 176.094 0.075 0.000 1.059 18 V CA 0.451 62.816 62.300 0.108 0.000 1.138 18 V CB 1.456 33.308 31.823 0.048 0.000 0.940 18 V HN 0.431 nan 8.190 nan 0.000 0.489 19 T N 5.114 119.706 114.554 0.064 0.000 3.295 19 T HA 0.489 4.837 4.350 -0.003 0.000 0.331 19 T C -0.655 173.924 174.700 -0.202 0.000 1.142 19 T CA -0.350 61.728 62.100 -0.037 0.000 1.078 19 T CB 0.881 69.758 68.868 0.015 0.000 1.150 19 T HN 0.400 nan 8.240 nan 0.000 0.465 20 I N 2.469 122.823 120.570 -0.359 0.000 2.676 20 I HA 0.629 4.797 4.170 -0.003 0.000 0.309 20 I C 0.229 175.929 176.117 -0.694 0.000 0.990 20 I CA -0.726 60.180 61.300 -0.657 0.000 1.168 20 I CB 1.568 38.928 38.000 -1.068 0.000 1.343 20 I HN 0.528 nan 8.210 nan 0.000 0.482 21 E N 2.126 121.920 120.200 -0.676 0.000 2.372 21 E HA 0.462 4.810 4.350 -0.003 0.000 0.279 21 E C -1.616 174.871 176.600 -0.188 0.000 0.946 21 E CA -0.554 55.632 56.400 -0.357 0.000 0.769 21 E CB 2.581 32.089 29.700 -0.321 0.000 1.230 21 E HN 0.505 nan 8.360 nan 0.000 0.442 22 S N 1.757 117.493 115.700 0.059 0.000 2.564 22 S HA 0.649 5.118 4.470 -0.003 0.000 0.274 22 S C -2.083 172.621 174.600 0.173 0.000 1.124 22 S CA -0.486 57.796 58.200 0.136 0.000 0.869 22 S CB 1.063 64.411 63.200 0.247 0.000 1.105 22 S HN 0.534 nan 8.310 nan 0.000 0.472 23 Y N 3.319 123.635 120.300 0.027 0.000 2.441 23 Y HA 0.384 4.932 4.550 -0.002 0.000 0.334 23 Y C 0.197 176.094 175.900 -0.004 0.000 1.061 23 Y CA -0.502 57.607 58.100 0.014 0.000 1.032 23 Y CB 1.128 39.595 38.460 0.012 0.000 1.266 23 Y HN 0.860 nan 8.280 nan 0.000 0.441 24 N N 5.959 124.328 118.700 -0.553 0.000 2.710 24 N HA -0.263 4.476 4.740 -0.003 0.000 0.249 24 N C -0.714 174.708 175.510 -0.146 0.000 1.059 24 N CA 1.812 54.662 53.050 -0.334 0.000 0.720 24 N CB -0.775 37.630 38.487 -0.138 0.000 0.983 24 N HN 0.959 nan 8.380 nan 0.000 0.544 25 M N -1.700 117.838 119.600 -0.103 0.000 3.409 25 M HA -0.301 4.177 4.480 -0.003 0.000 0.169 25 M C -0.610 175.697 176.300 0.012 0.000 1.372 25 M CA 1.170 56.446 55.300 -0.039 0.000 0.890 25 M CB -1.559 30.994 32.600 -0.078 0.000 1.283 25 M HN 0.614 nan 8.290 nan 0.000 0.603 26 N N 0.149 118.882 118.700 0.055 0.000 4.101 26 N HA 0.445 5.184 4.740 -0.003 0.000 0.182 26 N C -3.339 172.218 175.510 0.077 0.000 1.306 26 N CA -1.169 51.921 53.050 0.066 0.000 0.883 26 N CB 1.158 39.679 38.487 0.057 0.000 1.686 26 N HN 0.021 nan 8.380 nan 0.000 0.801 27 P HA 0.476 nan 4.420 nan 0.000 0.286 27 P C -0.779 176.503 177.300 -0.030 0.000 1.261 27 P CA -0.541 62.556 63.100 -0.006 0.000 0.821 27 P CB 1.466 33.165 31.700 -0.002 0.000 1.013 28 I N 2.129 122.617 120.570 -0.137 0.000 2.466 28 I HA 0.226 4.394 4.170 -0.003 0.000 0.289 28 I C 0.164 176.141 176.117 -0.233 0.000 1.026 28 I CA -1.132 60.153 61.300 -0.026 0.000 1.078 28 I CB 1.947 40.066 38.000 0.198 0.000 1.249 28 I HN 0.059 nan 8.210 nan 0.000 0.429 29 V N 6.153 126.109 119.914 0.069 0.000 2.530 29 V HA 0.295 4.413 4.120 -0.003 0.000 0.282 29 V C -0.631 175.763 176.094 0.499 0.000 1.048 29 V CA -0.319 62.053 62.300 0.121 0.000 0.997 29 V CB 0.349 32.300 31.823 0.212 0.000 0.987 29 V HN 0.397 nan 8.190 nan 0.000 0.477 30 Y N 3.381 123.810 120.300 0.215 0.000 2.462 30 Y HA 0.727 5.276 4.550 -0.002 0.000 0.346 30 Y C -0.327 175.711 175.900 0.231 0.000 0.976 30 Y CA -2.130 56.051 58.100 0.134 0.000 1.044 30 Y CB 1.906 40.381 38.460 0.025 0.000 1.230 30 Y HN 0.936 nan 8.280 nan 0.000 0.455 31 W N 1.407 122.715 121.300 0.013 0.000 3.372 31 W HA 0.697 5.356 4.660 -0.003 0.000 0.315 31 W C -1.093 175.294 176.519 -0.220 0.000 1.223 31 W CA -0.838 56.418 57.345 -0.148 0.000 1.202 31 W CB 0.881 30.149 29.460 -0.319 0.000 1.367 31 W HN 0.262 nan 8.180 nan 0.000 0.531 32 E N 1.450 121.672 120.200 0.036 0.000 2.869 32 E HA 0.399 4.748 4.350 -0.003 0.000 0.258 32 E C -1.391 175.308 176.600 0.165 0.000 1.354 32 E CA -0.514 55.928 56.400 0.069 0.000 1.065 32 E CB 1.007 30.787 29.700 0.134 0.000 1.215 32 E HN 0.527 nan 8.360 nan 0.000 0.659 33 Y N -0.181 120.200 120.300 0.134 0.000 2.554 33 Y HA 0.022 4.570 4.550 -0.003 0.000 0.338 33 Y C -1.416 174.618 175.900 0.223 0.000 1.247 33 Y CA -1.145 57.082 58.100 0.212 0.000 1.255 33 Y CB 0.440 39.114 38.460 0.356 0.000 1.346 33 Y HN 0.388 nan 8.280 nan 0.000 0.481 34 Q N 3.519 123.300 119.800 -0.032 0.000 2.368 34 Q HA 0.565 4.904 4.340 -0.003 0.000 0.237 34 Q C -0.511 175.359 176.000 -0.217 0.000 0.987 34 Q CA -0.222 55.511 55.803 -0.116 0.000 0.896 34 Q CB 0.767 29.433 28.738 -0.119 0.000 1.241 34 Q HN 0.511 nan 8.270 nan 0.000 0.485 35 I N 1.662 122.169 120.570 -0.104 0.000 2.421 35 I HA 0.114 4.283 4.170 -0.003 0.000 0.291 35 I C 0.213 176.252 176.117 -0.130 0.000 1.089 35 I CA 0.059 61.303 61.300 -0.093 0.000 1.354 35 I CB -0.047 37.926 38.000 -0.044 0.000 1.413 35 I HN 0.463 nan 8.210 nan 0.000 0.513 36 M N 7.510 127.016 119.600 -0.156 0.000 2.314 36 M HA 0.258 4.736 4.480 -0.003 0.000 0.342 36 M C -1.269 174.991 176.300 -0.067 0.000 1.171 36 M CA -1.456 53.767 55.300 -0.129 0.000 1.098 36 M CB 1.399 33.911 32.600 -0.146 0.000 1.559 36 M HN 0.262 nan 8.290 nan 0.000 0.459 37 P HA -0.202 nan 4.420 nan 0.000 0.216 37 P C -0.628 176.654 177.300 -0.031 0.000 1.167 37 P CA 1.592 64.671 63.100 -0.036 0.000 0.933 37 P CB 0.164 31.846 31.700 -0.030 0.000 0.793 38 Q N -1.195 118.586 119.800 -0.031 0.000 2.230 38 Q HA 0.406 4.745 4.340 -0.003 0.000 0.253 38 Q C -0.670 175.311 176.000 -0.032 0.000 0.919 38 Q CA -0.704 55.082 55.803 -0.029 0.000 0.908 38 Q CB 1.129 29.850 28.738 -0.028 0.000 1.245 38 Q HN -0.178 nan 8.270 nan 0.000 0.437 39 V N 4.803 124.698 119.914 -0.031 0.000 2.509 39 V HA 0.130 4.249 4.120 -0.003 0.000 0.297 39 V C -1.851 174.203 176.094 -0.067 0.000 1.014 39 V CA -0.719 61.561 62.300 -0.033 0.000 1.127 39 V CB 0.453 32.260 31.823 -0.027 0.000 0.925 39 V HN 0.742 nan 8.190 nan 0.000 0.480 40 P HA 0.509 nan 4.420 nan 0.000 0.285 40 P C -0.869 176.147 177.300 -0.473 0.000 1.280 40 P CA -0.343 62.627 63.100 -0.218 0.000 0.862 40 P CB 1.947 33.586 31.700 -0.101 0.000 1.153 41 V N -1.913 117.705 119.914 -0.493 0.000 3.267 41 V HA 0.746 4.864 4.120 -0.003 0.000 0.317 41 V C -0.596 175.055 176.094 -0.739 0.000 1.131 41 V CA -0.681 61.309 62.300 -0.517 0.000 1.031 41 V CB 0.842 32.532 31.823 -0.222 0.000 1.159 41 V HN 0.356 nan 8.190 nan 0.000 0.454 42 F N -1.760 118.156 119.950 -0.057 0.000 2.626 42 F HA 0.764 5.290 4.527 -0.003 0.000 0.311 42 F C -0.015 175.663 175.800 -0.203 0.000 1.088 42 F CA -0.600 57.301 58.000 -0.165 0.000 0.949 42 F CB 2.382 41.311 39.000 -0.118 0.000 1.322 42 F HN 0.508 nan 8.300 nan 0.000 0.461 43 T N 1.672 116.182 114.554 -0.073 0.000 2.949 43 T HA 0.493 4.842 4.350 -0.003 0.000 0.300 43 T C -1.361 173.217 174.700 -0.203 0.000 0.988 43 T CA -0.496 61.537 62.100 -0.112 0.000 0.993 43 T CB 1.707 70.525 68.868 -0.084 0.000 0.984 43 T HN 0.387 nan 8.240 nan 0.000 0.442 44 V N 3.935 123.734 119.914 -0.191 0.000 2.394 44 V HA 0.441 4.559 4.120 -0.003 0.000 0.282 44 V C -0.273 175.763 176.094 -0.096 0.000 1.031 44 V CA -0.456 61.718 62.300 -0.210 0.000 0.881 44 V CB 1.536 33.239 31.823 -0.200 0.000 0.982 44 V HN 0.833 nan 8.190 nan 0.000 0.451 45 E N 3.821 123.951 120.200 -0.117 0.000 2.199 45 E HA 0.594 4.943 4.350 -0.003 0.000 0.269 45 E C -1.400 175.288 176.600 0.146 0.000 0.899 45 E CA -0.602 55.764 56.400 -0.055 0.000 0.772 45 E CB 2.597 32.193 29.700 -0.174 0.000 1.155 45 E HN 0.425 nan 8.360 nan 0.000 0.408 46 V N 3.098 123.120 119.914 0.181 0.000 2.513 46 V HA 0.381 4.500 4.120 -0.003 0.000 0.299 46 V C -0.304 175.942 176.094 0.254 0.000 1.035 46 V CA -0.688 61.768 62.300 0.260 0.000 0.889 46 V CB 1.643 33.481 31.823 0.024 0.000 0.988 46 V HN 0.550 nan 8.190 nan 0.000 0.440 47 K N 4.079 124.530 120.400 0.084 0.000 2.463 47 K HA 0.534 4.852 4.320 -0.003 0.000 0.255 47 K C -1.170 175.426 176.600 -0.006 0.000 0.942 47 K CA -0.578 55.515 56.287 -0.324 0.000 0.814 47 K CB 1.263 32.937 32.500 -1.378 0.000 1.122 47 K HN 0.858 nan 8.250 nan 0.000 0.425 48 N N 3.194 121.916 118.700 0.037 0.000 2.342 48 N HA 0.112 4.850 4.740 -0.003 0.000 0.293 48 N C -0.995 174.628 175.510 0.187 0.000 1.026 48 N CA -0.656 52.494 53.050 0.167 0.000 0.857 48 N CB 0.523 39.082 38.487 0.120 0.000 1.256 48 N HN 0.448 nan 8.380 nan 0.000 0.484 49 Y N 2.183 122.655 120.300 0.286 0.000 3.119 49 Y HA 0.117 4.665 4.550 -0.003 0.000 0.348 49 Y C 1.521 177.475 175.900 0.090 0.000 1.267 49 Y CA 2.164 60.404 58.100 0.234 0.000 1.578 49 Y CB -0.058 38.563 38.460 0.268 0.000 1.198 49 Y HN 1.046 nan 8.280 nan 0.000 0.615 50 G N 3.730 112.175 108.800 -0.591 0.000 2.325 50 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.248 50 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.248 50 G C -0.966 173.827 174.900 -0.179 0.000 1.108 50 G CA -0.245 44.668 45.100 -0.312 0.000 0.881 50 G HN 0.751 nan 8.290 nan 0.000 0.494 51 V N 1.160 120.932 119.914 -0.236 0.000 2.498 51 V HA 0.302 4.421 4.120 -0.003 0.000 0.279 51 V C 1.909 177.919 176.094 -0.139 0.000 1.048 51 V CA 0.402 62.603 62.300 -0.165 0.000 0.967 51 V CB 1.637 33.333 31.823 -0.211 0.000 0.988 51 V HN 0.576 nan 8.190 nan 0.000 0.473 52 K N 4.282 124.628 120.400 -0.089 0.000 2.020 52 K HA -0.209 4.109 4.320 -0.003 0.000 0.212 52 K C 0.854 177.407 176.600 -0.078 0.000 1.050 52 K CA 2.656 58.902 56.287 -0.069 0.000 0.929 52 K CB 0.144 32.619 32.500 -0.042 0.000 0.714 52 K HN 0.850 nan 8.250 nan 0.000 0.443 53 N N -1.927 116.725 118.700 -0.081 0.000 2.477 53 N HA 0.036 4.775 4.740 -0.003 0.000 0.167 53 N C 0.380 175.824 175.510 -0.111 0.000 1.351 53 N CA 0.067 53.069 53.050 -0.079 0.000 1.087 53 N CB 0.613 39.069 38.487 -0.052 0.000 1.263 53 N HN 0.013 nan 8.380 nan 0.000 0.408 54 S N -0.559 115.080 115.700 -0.102 0.000 2.976 54 S HA 0.112 4.580 4.470 -0.003 0.000 0.252 54 S C -1.047 173.483 174.600 -0.117 0.000 0.940 54 S CA -0.315 57.802 58.200 -0.139 0.000 1.283 54 S CB -0.157 62.980 63.200 -0.105 0.000 1.194 54 S HN 0.358 nan 8.310 nan 0.000 0.662 55 E N 0.663 120.824 120.200 -0.065 0.000 2.338 55 E HA 0.323 4.671 4.350 -0.003 0.000 0.272 55 E C -0.466 176.142 176.600 0.014 0.000 1.029 55 E CA -0.329 56.082 56.400 0.019 0.000 0.872 55 E CB 0.390 30.108 29.700 0.030 0.000 1.015 55 E HN 0.373 nan 8.360 nan 0.000 0.417 56 W N 3.523 124.773 121.300 -0.082 0.000 2.116 56 W HA 0.399 5.058 4.660 -0.002 0.000 0.374 56 W C -0.084 176.385 176.519 -0.083 0.000 1.445 56 W CA -0.492 56.796 57.345 -0.094 0.000 1.582 56 W CB 0.581 29.956 29.460 -0.140 0.000 1.263 56 W HN 0.365 nan 8.180 nan 0.000 0.683 57 I N 1.224 121.922 120.570 0.214 0.000 2.582 57 I HA 0.140 4.309 4.170 -0.003 0.000 0.292 57 I C -1.291 174.806 176.117 -0.034 0.000 1.066 57 I CA -1.122 60.198 61.300 0.033 0.000 1.053 57 I CB 1.471 39.430 38.000 -0.070 0.000 1.241 57 I HN 0.336 nan 8.210 nan 0.000 0.421 58 D N 5.883 126.273 120.400 -0.015 0.000 2.339 58 D HA 0.442 5.080 4.640 -0.003 0.000 0.241 58 D C 0.842 177.143 176.300 0.002 0.000 1.183 58 D CA -0.006 53.989 54.000 -0.008 0.000 0.859 58 D CB 1.661 42.476 40.800 0.025 0.000 1.067 58 D HN 0.572 nan 8.370 nan 0.000 0.484 59 A N 2.048 124.866 122.820 -0.003 0.000 1.911 59 A HA 0.124 4.443 4.320 -0.003 0.000 0.212 59 A C 0.577 178.280 177.584 0.198 0.000 1.189 59 A CA 0.372 52.520 52.037 0.183 0.000 0.639 59 A CB 0.074 19.177 19.000 0.171 0.000 0.839 59 A HN 0.691 nan 8.150 nan 0.000 0.449 60 c N 0.150 118.819 118.600 0.114 0.000 2.620 60 c HA 0.674 5.243 4.570 -0.003 0.000 0.356 60 c C -0.348 173.769 174.090 0.044 0.000 1.082 60 c CA -1.370 55.021 56.329 0.104 0.000 1.293 60 c CB -0.608 41.985 42.510 0.138 0.000 1.836 60 c HN 0.517 nan 8.230 nan 0.000 0.453 61 I N 1.030 121.624 120.570 0.040 0.000 2.325 61 I HA 0.477 4.645 4.170 -0.003 0.000 0.291 61 I C 0.348 176.463 176.117 -0.002 0.000 1.019 61 I CA -0.188 61.120 61.300 0.012 0.000 1.302 61 I CB 0.667 38.679 38.000 0.020 0.000 1.401 61 I HN 0.929 nan 8.210 nan 0.000 0.485 62 N N 4.163 122.848 118.700 -0.024 0.000 2.678 62 N HA -0.215 4.523 4.740 -0.003 0.000 0.268 62 N C -0.868 174.614 175.510 -0.048 0.000 1.010 62 N CA 0.663 53.685 53.050 -0.045 0.000 0.784 62 N CB -1.193 37.258 38.487 -0.059 0.000 0.905 62 N HN 0.622 nan 8.380 nan 0.000 0.552 63 I N 0.351 120.895 120.570 -0.043 0.000 2.612 63 I HA 0.163 4.331 4.170 -0.003 0.000 0.295 63 I C 1.678 177.731 176.117 -0.107 0.000 1.011 63 I CA -0.253 60.968 61.300 -0.131 0.000 1.326 63 I CB 1.495 39.316 38.000 -0.298 0.000 1.427 63 I HN 0.627 nan 8.210 nan 0.000 0.537 64 S N 3.856 119.480 115.700 -0.127 0.000 2.486 64 S HA 0.007 4.476 4.470 -0.003 0.000 0.220 64 S C 0.734 175.444 174.600 0.184 0.000 1.011 64 S CA -0.172 58.024 58.200 -0.006 0.000 0.921 64 S CB -0.381 62.836 63.200 0.027 0.000 0.785 64 S HN 0.766 nan 8.310 nan 0.000 0.517 65 H N 0.410 119.601 119.070 0.201 0.000 2.053 65 H HA 0.522 5.076 4.556 -0.003 0.000 0.322 65 H C -0.052 175.432 175.328 0.260 0.000 1.833 65 H CA -0.186 55.933 56.048 0.119 0.000 1.406 65 H CB -0.148 29.498 29.762 -0.193 0.000 1.707 65 H HN 0.157 nan 8.280 nan 0.000 0.576 66 H N -1.131 117.761 119.070 -0.297 0.000 2.651 66 H HA 0.214 4.769 4.556 -0.003 0.000 0.241 66 H C -1.441 173.194 175.328 -1.155 0.000 1.225 66 H CA -0.549 54.833 56.048 -1.110 0.000 0.942 66 H CB -0.434 28.903 29.762 -0.708 0.000 1.996 66 H HN 0.611 nan 8.280 nan 0.000 0.600 67 Y N -3.147 116.828 120.300 -0.543 0.000 2.656 67 Y HA 0.562 5.111 4.550 -0.003 0.000 0.334 67 Y C -1.479 174.679 175.900 0.430 0.000 1.179 67 Y CA -1.625 56.459 58.100 -0.028 0.000 1.050 67 Y CB 0.979 39.401 38.460 -0.064 0.000 1.308 67 Y HN 0.057 nan 8.280 nan 0.000 0.456 68 c N 3.521 122.531 118.600 0.684 0.000 2.817 68 c HA 0.427 4.995 4.570 -0.003 0.000 0.385 68 c C -1.411 172.934 174.090 0.425 0.000 1.050 68 c CA -0.712 55.931 56.329 0.522 0.000 1.245 68 c CB 0.519 43.289 42.510 0.433 0.000 1.706 68 c HN 0.894 nan 8.230 nan 0.000 0.488 69 N N 4.539 123.469 118.700 0.384 0.000 2.415 69 N HA 0.240 4.978 4.740 -0.003 0.000 0.250 69 N C 0.848 176.480 175.510 0.204 0.000 1.127 69 N CA -0.303 52.899 53.050 0.253 0.000 0.945 69 N CB 0.488 39.103 38.487 0.214 0.000 1.196 69 N HN 0.801 nan 8.380 nan 0.000 0.499 70 I N 0.383 121.065 120.570 0.186 0.000 3.806 70 I HA 0.104 4.272 4.170 -0.003 0.000 0.321 70 I C 1.159 177.323 176.117 0.079 0.000 1.315 70 I CA -0.282 61.154 61.300 0.226 0.000 1.148 70 I CB -0.162 38.014 38.000 0.292 0.000 1.028 70 I HN 0.139 nan 8.210 nan 0.000 0.415 71 S N 1.690 117.412 115.700 0.036 0.000 2.421 71 S HA -0.260 4.209 4.470 -0.003 0.000 0.239 71 S C 0.817 175.357 174.600 -0.101 0.000 1.054 71 S CA 2.094 60.290 58.200 -0.007 0.000 1.035 71 S CB -0.510 62.696 63.200 0.009 0.000 0.840 71 S HN 0.631 nan 8.310 nan 0.000 0.475 72 D N -0.259 119.971 120.400 -0.284 0.000 2.881 72 D HA 0.119 4.757 4.640 -0.003 0.000 0.240 72 D C 0.475 176.372 176.300 -0.671 0.000 1.249 72 D CA 0.108 53.871 54.000 -0.395 0.000 0.839 72 D CB 0.172 40.788 40.800 -0.306 0.000 1.042 72 D HN 0.401 nan 8.370 nan 0.000 0.475 73 H N -1.629 117.486 119.070 0.074 0.000 3.726 73 H HA 0.173 4.727 4.556 -0.003 0.000 0.262 73 H C -0.220 175.152 175.328 0.074 0.000 1.181 73 H CA -0.022 56.072 56.048 0.077 0.000 1.143 73 H CB 0.346 30.163 29.762 0.093 0.000 1.627 73 H HN -0.059 nan 8.280 nan 0.000 0.750 74 V N 2.646 122.626 119.914 0.111 0.000 2.299 74 V HA 0.323 4.442 4.120 -0.003 0.000 0.255 74 V C 1.304 177.437 176.094 0.065 0.000 1.100 74 V CA 0.201 62.556 62.300 0.092 0.000 0.938 74 V CB 0.661 32.529 31.823 0.075 0.000 1.139 74 V HN 0.422 nan 8.190 nan 0.000 0.490 75 G N 3.196 112.039 108.800 0.072 0.000 3.107 75 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.155 75 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.155 75 G C 0.265 175.195 174.900 0.050 0.000 1.875 75 G CA -0.177 44.959 45.100 0.060 0.000 1.004 75 G HN 0.601 nan 8.290 nan 0.000 0.480 76 D N 1.808 122.239 120.400 0.051 0.000 2.412 76 D HA 0.069 4.708 4.640 -0.003 0.000 0.257 76 D C -1.199 175.121 176.300 0.034 0.000 1.217 76 D CA -1.382 52.647 54.000 0.047 0.000 0.897 76 D CB 1.421 42.253 40.800 0.053 0.000 1.132 76 D HN -0.001 nan 8.370 nan 0.000 0.493 77 P HA -0.061 nan 4.420 nan 0.000 0.249 77 P C 0.469 177.741 177.300 -0.048 0.000 1.227 77 P CA 0.427 63.522 63.100 -0.007 0.000 0.753 77 P CB 0.373 32.083 31.700 0.017 0.000 0.966 78 S N -1.162 114.539 115.700 0.002 0.000 2.526 78 S HA 0.114 4.582 4.470 -0.003 0.000 0.220 78 S C 0.613 175.220 174.600 0.012 0.000 1.017 78 S CA -0.229 58.000 58.200 0.049 0.000 0.930 78 S CB -0.144 63.192 63.200 0.225 0.000 0.856 78 S HN 0.186 nan 8.310 nan 0.000 0.497 79 N N 2.747 121.444 118.700 -0.005 0.000 2.555 79 N HA 0.284 5.023 4.740 -0.003 0.000 0.244 79 N C -0.580 174.885 175.510 -0.075 0.000 1.114 79 N CA 0.089 53.142 53.050 0.006 0.000 0.963 79 N CB 0.539 39.081 38.487 0.092 0.000 1.276 79 N HN -0.004 nan 8.380 nan 0.000 0.510 80 S N 1.404 116.981 115.700 -0.204 0.000 2.691 80 S HA -0.019 4.449 4.470 -0.003 0.000 0.320 80 S C -0.006 174.334 174.600 -0.433 0.000 1.241 80 S CA 0.257 58.198 58.200 -0.431 0.000 1.028 80 S CB -0.170 62.672 63.200 -0.596 0.000 0.726 80 S HN 0.441 nan 8.310 nan 0.000 0.488 81 L N 0.816 121.728 121.223 -0.518 0.000 2.393 81 L HA 0.782 5.120 4.340 -0.003 0.000 0.260 81 L C -1.206 175.472 176.870 -0.319 0.000 1.002 81 L CA -1.048 53.654 54.840 -0.229 0.000 0.818 81 L CB 0.961 43.044 42.059 0.040 0.000 1.369 81 L HN 0.645 nan 8.230 nan 0.000 0.412 82 W N 1.668 123.004 121.300 0.059 0.000 2.702 82 W HA 0.799 5.458 4.660 -0.003 0.000 0.331 82 W C -1.071 175.621 176.519 0.289 0.000 1.049 82 W CA -1.007 56.418 57.345 0.133 0.000 1.230 82 W CB 2.465 31.984 29.460 0.098 0.000 1.408 82 W HN 0.541 nan 8.180 nan 0.000 0.492 83 V N 4.983 125.172 119.914 0.459 0.000 2.769 83 V HA 0.682 4.800 4.120 -0.003 0.000 0.312 83 V C -0.502 175.692 176.094 0.166 0.000 1.061 83 V CA -0.825 61.692 62.300 0.362 0.000 0.931 83 V CB 2.110 34.025 31.823 0.153 0.000 1.010 83 V HN 0.697 nan 8.190 nan 0.000 0.433 84 R N 4.155 124.588 120.500 -0.111 0.000 2.807 84 R HA 0.910 5.249 4.340 -0.003 0.000 0.276 84 R C -1.799 174.342 176.300 -0.265 0.000 0.979 84 R CA -0.701 55.220 56.100 -0.299 0.000 0.928 84 R CB 2.148 32.000 30.300 -0.747 0.000 1.191 84 R HN 0.586 nan 8.270 nan 0.000 0.471 85 V N 1.071 120.836 119.914 -0.248 0.000 3.078 85 V HA 0.695 4.814 4.120 -0.003 0.000 0.311 85 V C -1.498 174.381 176.094 -0.357 0.000 1.138 85 V CA -0.647 61.404 62.300 -0.416 0.000 1.007 85 V CB 2.316 33.588 31.823 -0.919 0.000 1.045 85 V HN 1.027 nan 8.190 nan 0.000 0.432 86 K N 4.048 124.189 120.400 -0.432 0.000 2.466 86 K HA 0.984 5.302 4.320 -0.003 0.000 0.277 86 K C -1.030 175.436 176.600 -0.223 0.000 1.039 86 K CA -0.515 55.519 56.287 -0.422 0.000 0.904 86 K CB 2.053 34.158 32.500 -0.659 0.000 1.506 86 K HN 1.077 nan 8.250 nan 0.000 0.441 87 A N 0.363 123.086 122.820 -0.160 0.000 2.437 87 A HA 0.833 5.151 4.320 -0.003 0.000 0.288 87 A C -1.355 176.155 177.584 -0.123 0.000 1.201 87 A CA -0.923 51.092 52.037 -0.035 0.000 0.795 87 A CB 1.835 20.832 19.000 -0.005 0.000 1.359 87 A HN 0.744 nan 8.150 nan 0.000 0.435 88 R N -0.389 120.035 120.500 -0.128 0.000 2.604 88 R HA 0.651 4.989 4.340 -0.003 0.000 0.270 88 R C -2.514 173.736 176.300 -0.084 0.000 1.052 88 R CA -0.263 55.776 56.100 -0.102 0.000 0.902 88 R CB 2.006 32.238 30.300 -0.113 0.000 1.233 88 R HN 0.789 nan 8.270 nan 0.000 0.455 89 V N 2.323 122.208 119.914 -0.047 0.000 3.106 89 V HA 0.489 4.608 4.120 -0.003 0.000 0.280 89 V C 0.592 176.671 176.094 -0.025 0.000 1.525 89 V CA 0.289 62.568 62.300 -0.036 0.000 0.999 89 V CB 1.691 33.505 31.823 -0.014 0.000 1.186 89 V HN 1.078 nan 8.190 nan 0.000 0.448 90 G N 1.808 110.592 108.800 -0.027 0.000 3.757 90 G HA2 0.005 3.963 3.960 -0.003 0.000 0.215 90 G HA3 0.005 3.963 3.960 -0.003 0.000 0.215 90 G C 0.606 175.490 174.900 -0.027 0.000 1.411 90 G CA 2.049 47.135 45.100 -0.022 0.000 0.896 90 G HN 2.244 nan 8.290 nan 0.000 0.581 91 Q N -1.956 117.825 119.800 -0.031 0.000 1.276 91 Q HA 0.321 4.659 4.340 -0.003 0.000 0.120 91 Q C 0.231 176.207 176.000 -0.041 0.000 0.712 91 Q CA 1.251 57.033 55.803 -0.036 0.000 0.583 91 Q CB -0.601 28.119 28.738 -0.030 0.000 1.032 91 Q HN 0.962 nan 8.270 nan 0.000 0.318 92 K N 1.737 122.116 120.400 -0.035 0.000 2.253 92 K HA 0.607 4.926 4.320 -0.003 0.000 0.277 92 K C -0.302 176.271 176.600 -0.045 0.000 1.053 92 K CA -0.646 55.618 56.287 -0.038 0.000 0.892 92 K CB 1.260 33.743 32.500 -0.028 0.000 1.102 92 K HN 0.638 nan 8.250 nan 0.000 0.469 93 E N 0.640 120.796 120.200 -0.073 0.000 2.397 93 E HA 0.206 4.554 4.350 -0.003 0.000 0.254 93 E C -0.196 176.339 176.600 -0.108 0.000 1.231 93 E CA -0.019 56.313 56.400 -0.113 0.000 0.954 93 E CB 0.928 30.536 29.700 -0.154 0.000 1.024 93 E HN 0.480 nan 8.360 nan 0.000 0.481 94 S N -0.843 114.760 115.700 -0.163 0.000 2.740 94 S HA 0.675 5.143 4.470 -0.003 0.000 0.300 94 S C -1.176 173.283 174.600 -0.234 0.000 1.147 94 S CA -0.382 57.733 58.200 -0.142 0.000 0.871 94 S CB 1.226 64.375 63.200 -0.085 0.000 1.173 94 S HN 0.564 nan 8.310 nan 0.000 0.510 95 A N 0.717 123.446 122.820 -0.153 0.000 2.366 95 A HA 0.541 4.859 4.320 -0.003 0.000 0.249 95 A C -0.961 176.521 177.584 -0.170 0.000 1.084 95 A CA 0.076 52.036 52.037 -0.128 0.000 0.794 95 A CB -0.322 18.655 19.000 -0.039 0.000 1.034 95 A HN 0.704 nan 8.150 nan 0.000 0.491 96 Y N -0.213 119.989 120.300 -0.164 0.000 2.314 96 Y HA 0.414 4.963 4.550 -0.002 0.000 0.334 96 Y C 0.907 176.692 175.900 -0.191 0.000 1.266 96 Y CA 0.743 58.707 58.100 -0.226 0.000 1.391 96 Y CB 0.956 39.239 38.460 -0.295 0.000 1.306 96 Y HN 0.767 nan 8.280 nan 0.000 0.558 97 A N 2.750 125.558 122.820 -0.020 0.000 2.318 97 A HA 0.553 4.872 4.320 -0.003 0.000 0.324 97 A C -0.835 176.715 177.584 -0.058 0.000 1.170 97 A CA -0.919 51.080 52.037 -0.063 0.000 0.810 97 A CB 0.738 19.657 19.000 -0.134 0.000 1.198 97 A HN 0.718 nan 8.150 nan 0.000 0.484 98 K N 1.964 122.361 120.400 -0.004 0.000 2.235 98 K HA 0.472 4.791 4.320 -0.003 0.000 0.266 98 K C 0.246 176.905 176.600 0.098 0.000 0.980 98 K CA -0.271 56.047 56.287 0.051 0.000 0.849 98 K CB 0.908 33.462 32.500 0.090 0.000 1.098 98 K HN 0.826 nan 8.250 nan 0.000 0.445 99 S N 2.543 118.324 115.700 0.135 0.000 2.617 99 S HA 0.201 4.670 4.470 -0.003 0.000 0.269 99 S C 0.024 174.749 174.600 0.208 0.000 1.292 99 S CA -0.756 57.518 58.200 0.124 0.000 1.010 99 S CB 1.111 64.367 63.200 0.094 0.000 0.944 99 S HN 0.645 nan 8.310 nan 0.000 0.536 100 E N 0.458 120.749 120.200 0.151 0.000 2.369 100 E HA 0.092 4.440 4.350 -0.003 0.000 0.255 100 E C 0.107 176.754 176.600 0.077 0.000 1.172 100 E CA -0.467 56.043 56.400 0.184 0.000 0.932 100 E CB 0.426 30.195 29.700 0.114 0.000 1.040 100 E HN 0.780 nan 8.360 nan 0.000 0.454 101 E N 1.318 121.489 120.200 -0.048 0.000 2.465 101 E HA -0.049 4.299 4.350 -0.003 0.000 0.260 101 E C -1.327 175.050 176.600 -0.372 0.000 0.980 101 E CA 0.102 56.040 56.400 -0.770 0.000 0.927 101 E CB 0.343 29.767 29.700 -0.461 0.000 0.934 101 E HN 0.202 nan 8.360 nan 0.000 0.459 102 F N 3.203 122.800 119.950 -0.589 0.000 2.522 102 F HA 0.604 5.130 4.527 -0.002 0.000 0.324 102 F C -0.973 174.581 175.800 -0.411 0.000 1.077 102 F CA -0.847 56.929 58.000 -0.372 0.000 0.944 102 F CB 1.892 40.742 39.000 -0.250 0.000 1.175 102 F HN 0.427 nan 8.300 nan 0.000 0.468 103 A N 5.231 127.389 122.820 -1.104 0.000 2.457 103 A HA 0.554 4.873 4.320 -0.003 0.000 0.283 103 A C 0.177 177.021 177.584 -1.233 0.000 1.166 103 A CA -0.484 50.982 52.037 -0.952 0.000 0.740 103 A CB 0.553 19.013 19.000 -0.899 0.000 1.181 103 A HN 0.711 nan 8.150 nan 0.000 0.446 104 V N 1.545 120.920 119.914 -0.899 0.000 2.233 104 V HA -0.366 3.752 4.120 -0.003 0.000 0.252 104 V C 2.613 178.415 176.094 -0.487 0.000 1.063 104 V CA 2.981 64.919 62.300 -0.604 0.000 1.032 104 V CB -0.902 30.811 31.823 -0.184 0.000 0.645 104 V HN 1.003 nan 8.190 nan 0.000 0.446 105 c N -0.328 118.027 118.600 -0.409 0.000 2.425 105 c HA -0.140 4.428 4.570 -0.003 0.000 0.277 105 c C 3.027 176.871 174.090 -0.410 0.000 1.280 105 c CA 1.680 57.839 56.329 -0.284 0.000 1.744 105 c CB -1.125 41.330 42.510 -0.092 0.000 1.989 105 c HN 0.584 nan 8.230 nan 0.000 0.491 106 R N -0.017 119.982 120.500 -0.835 0.000 2.080 106 R HA -0.034 4.305 4.340 -0.003 0.000 0.222 106 R C 1.326 177.317 176.300 -0.516 0.000 1.107 106 R CA 1.480 57.071 56.100 -0.848 0.000 0.980 106 R CB -0.338 29.062 30.300 -1.501 0.000 0.879 106 R HN 0.539 nan 8.270 nan 0.000 0.439 107 D N -0.249 119.790 120.400 -0.602 0.000 2.350 107 D HA 0.082 4.721 4.640 -0.003 0.000 0.213 107 D C 0.667 176.886 176.300 -0.134 0.000 1.031 107 D CA 0.380 54.149 54.000 -0.385 0.000 0.861 107 D CB 0.725 41.199 40.800 -0.544 0.000 0.926 107 D HN 0.308 nan 8.370 nan 0.000 0.520 108 G N 0.387 109.087 108.800 -0.167 0.000 2.568 108 G HA2 0.434 4.392 3.960 -0.003 0.000 0.293 108 G HA3 0.434 4.392 3.960 -0.003 0.000 0.293 108 G C -0.476 174.408 174.900 -0.027 0.000 1.347 108 G CA -0.198 44.899 45.100 -0.006 0.000 1.039 108 G HN -0.109 nan 8.290 nan 0.000 0.523 109 K N -1.223 119.157 120.400 -0.034 0.000 2.469 109 K HA 0.653 4.971 4.320 -0.003 0.000 0.254 109 K C -1.276 175.151 176.600 -0.288 0.000 0.939 109 K CA -0.618 55.624 56.287 -0.075 0.000 0.812 109 K CB 1.774 34.291 32.500 0.028 0.000 1.301 109 K HN 0.310 nan 8.250 nan 0.000 0.433 110 I N 2.432 122.839 120.570 -0.271 0.000 2.545 110 I HA 0.396 4.564 4.170 -0.003 0.000 0.292 110 I C 0.567 176.493 176.117 -0.317 0.000 1.040 110 I CA -1.297 59.771 61.300 -0.386 0.000 1.068 110 I CB 2.112 40.039 38.000 -0.122 0.000 1.251 110 I HN 0.805 nan 8.210 nan 0.000 0.424 111 G N 6.442 114.983 108.800 -0.432 0.000 2.562 111 G HA2 0.153 4.112 3.960 -0.003 0.000 0.233 111 G HA3 0.153 4.112 3.960 -0.003 0.000 0.233 111 G C -2.411 172.542 174.900 0.089 0.000 1.266 111 G CA -0.408 44.683 45.100 -0.015 0.000 0.852 111 G HN 0.340 nan 8.290 nan 0.000 0.581 112 P HA 0.180 nan 4.420 nan 0.000 0.273 112 P C -2.409 175.007 177.300 0.195 0.000 1.250 112 P CA -1.028 62.171 63.100 0.165 0.000 0.793 112 P CB 0.669 32.454 31.700 0.142 0.000 1.011 113 P HA 0.267 nan 4.420 nan 0.000 0.279 113 P C -0.818 176.590 177.300 0.180 0.000 1.276 113 P CA -0.366 62.886 63.100 0.253 0.000 0.801 113 P CB 0.838 32.706 31.700 0.281 0.000 1.127 114 K N 0.923 121.442 120.400 0.199 0.000 2.389 114 K HA 0.444 4.762 4.320 -0.003 0.000 0.261 114 K C -0.250 176.510 176.600 0.266 0.000 1.014 114 K CA -0.503 55.911 56.287 0.211 0.000 0.920 114 K CB 0.758 33.369 32.500 0.185 0.000 1.149 114 K HN 0.375 nan 8.250 nan 0.000 0.444 115 L N 2.366 123.675 121.223 0.143 0.000 2.350 115 L HA 0.297 4.636 4.340 -0.003 0.000 0.275 115 L C -0.266 176.668 176.870 0.106 0.000 1.099 115 L CA -0.150 54.733 54.840 0.072 0.000 0.808 115 L CB 0.877 42.955 42.059 0.032 0.000 1.149 115 L HN 0.562 nan 8.230 nan 0.000 0.442 116 D N 3.392 123.821 120.400 0.047 0.000 2.686 116 D HA 0.398 5.037 4.640 -0.003 0.000 0.249 116 D C -0.958 175.335 176.300 -0.012 0.000 1.260 116 D CA -0.206 53.833 54.000 0.066 0.000 0.910 116 D CB 2.545 43.449 40.800 0.174 0.000 1.323 116 D HN 0.282 nan 8.370 nan 0.000 0.561 117 I N 2.419 122.986 120.570 -0.005 0.000 2.707 117 I HA 0.661 4.830 4.170 -0.003 0.000 0.309 117 I C -0.036 176.071 176.117 -0.016 0.000 1.001 117 I CA -0.342 60.939 61.300 -0.030 0.000 1.129 117 I CB 1.124 39.111 38.000 -0.022 0.000 1.308 117 I HN 0.510 nan 8.210 nan 0.000 0.466 118 R N 4.227 124.709 120.500 -0.031 0.000 3.808 118 R HA 0.573 4.912 4.340 -0.003 0.000 0.256 118 R C -1.713 174.571 176.300 -0.026 0.000 0.977 118 R CA -1.127 54.964 56.100 -0.016 0.000 0.804 118 R CB 0.956 31.250 30.300 -0.011 0.000 1.731 118 R HN 0.410 nan 8.270 nan 0.000 0.393 119 K N -0.166 120.223 120.400 -0.017 0.000 2.546 119 K HA 0.367 4.685 4.320 -0.003 0.000 0.264 119 K C -1.704 174.886 176.600 -0.016 0.000 0.937 119 K CA -0.751 55.524 56.287 -0.020 0.000 0.833 119 K CB 2.735 35.235 32.500 -0.001 0.000 1.378 119 K HN 0.536 nan 8.250 nan 0.000 0.432 120 E N 1.900 122.087 120.200 -0.022 0.000 2.291 120 E HA 0.096 4.444 4.350 -0.003 0.000 0.276 120 E C -0.529 176.062 176.600 -0.015 0.000 0.896 120 E CA -0.312 56.077 56.400 -0.017 0.000 0.774 120 E CB 2.220 31.905 29.700 -0.025 0.000 1.227 120 E HN 0.616 nan 8.360 nan 0.000 0.413 121 E N 1.751 121.948 120.200 -0.005 0.000 3.620 121 E HA -0.394 3.955 4.350 -0.003 0.000 0.491 121 E C 1.023 177.621 176.600 -0.003 0.000 1.639 121 E CA 2.084 58.483 56.400 -0.000 0.000 1.210 121 E CB -0.198 29.501 29.700 -0.001 0.000 1.098 121 E HN 0.363 nan 8.360 nan 0.000 0.362 122 K N 1.619 122.014 120.400 -0.009 0.000 2.417 122 K HA -0.011 4.308 4.320 -0.003 0.000 0.196 122 K C -0.161 176.419 176.600 -0.033 0.000 1.023 122 K CA 0.117 56.397 56.287 -0.012 0.000 1.122 122 K CB 0.210 32.707 32.500 -0.006 0.000 0.850 122 K HN 0.283 nan 8.250 nan 0.000 0.521 123 Q N 0.409 120.183 119.800 -0.044 0.000 2.305 123 Q HA 0.336 4.674 4.340 -0.003 0.000 0.271 123 Q C -0.924 175.020 176.000 -0.092 0.000 1.046 123 Q CA -0.756 55.003 55.803 -0.074 0.000 0.798 123 Q CB 1.505 30.205 28.738 -0.063 0.000 1.286 123 Q HN 0.001 nan 8.270 nan 0.000 0.435 124 I N 3.256 123.739 120.570 -0.145 0.000 2.496 124 I HA 0.175 4.343 4.170 -0.003 0.000 0.285 124 I C -0.192 175.837 176.117 -0.146 0.000 1.080 124 I CA -0.392 60.812 61.300 -0.159 0.000 1.404 124 I CB 0.803 38.644 38.000 -0.264 0.000 1.403 124 I HN 0.562 nan 8.210 nan 0.000 0.539 125 M N 7.468 126.999 119.600 -0.115 0.000 2.404 125 M HA 0.534 5.013 4.480 -0.003 0.000 0.338 125 M C -0.476 175.745 176.300 -0.132 0.000 1.150 125 M CA -0.589 54.641 55.300 -0.117 0.000 1.016 125 M CB 1.394 33.941 32.600 -0.089 0.000 1.672 125 M HN 0.348 nan 8.290 nan 0.000 0.448 126 I N 1.733 122.206 120.570 -0.163 0.000 2.465 126 I HA 0.332 4.500 4.170 -0.003 0.000 0.291 126 I C -0.617 175.363 176.117 -0.229 0.000 1.014 126 I CA -0.552 60.640 61.300 -0.180 0.000 1.093 126 I CB 2.183 40.061 38.000 -0.204 0.000 1.267 126 I HN 0.474 nan 8.210 nan 0.000 0.431 127 D N 7.103 127.343 120.400 -0.267 0.000 2.408 127 D HA 0.500 5.138 4.640 -0.003 0.000 0.243 127 D C -0.691 175.275 176.300 -0.557 0.000 1.075 127 D CA -0.215 53.497 54.000 -0.480 0.000 0.832 127 D CB 2.223 42.687 40.800 -0.560 0.000 1.162 127 D HN 0.279 nan 8.370 nan 0.000 0.515 128 I N 3.857 124.050 120.570 -0.628 0.000 2.388 128 I HA 0.251 4.419 4.170 -0.003 0.000 0.281 128 I C -0.239 175.507 176.117 -0.618 0.000 1.046 128 I CA -0.634 60.343 61.300 -0.539 0.000 1.187 128 I CB 0.405 38.030 38.000 -0.624 0.000 1.351 128 I HN 0.102 nan 8.210 nan 0.000 0.472 129 F N 4.363 124.180 119.950 -0.221 0.000 2.438 129 F HA 0.258 4.784 4.527 -0.002 0.000 0.356 129 F C 1.238 176.994 175.800 -0.074 0.000 1.099 129 F CA -0.385 57.493 58.000 -0.203 0.000 1.185 129 F CB 0.174 39.119 39.000 -0.092 0.000 1.115 129 F HN 0.381 nan 8.300 nan 0.000 0.526 130 H N 2.924 122.148 119.070 0.257 0.000 3.038 130 H HA 0.044 4.598 4.556 -0.003 0.000 0.338 130 H C -2.043 173.510 175.328 0.374 0.000 1.041 130 H CA -1.879 54.400 56.048 0.385 0.000 1.394 130 H CB -0.163 29.830 29.762 0.385 0.000 1.357 130 H HN 0.293 nan 8.280 nan 0.000 0.600 131 P HA -0.094 nan 4.420 nan 0.000 0.264 131 P C 0.726 178.142 177.300 0.194 0.000 1.179 131 P CA 0.462 63.767 63.100 0.341 0.000 0.763 131 P CB 0.616 32.532 31.700 0.361 0.000 0.806 132 S N 1.925 117.677 115.700 0.087 0.000 2.393 132 S HA -0.258 4.211 4.470 -0.003 0.000 0.235 132 S C 1.813 176.383 174.600 -0.050 0.000 1.061 132 S CA 2.298 60.515 58.200 0.029 0.000 1.129 132 S CB -1.736 61.476 63.200 0.020 0.000 1.011 132 S HN 0.520 nan 8.310 nan 0.000 0.436 133 V N 0.442 120.224 119.914 -0.220 0.000 2.231 133 V HA -0.265 3.853 4.120 -0.003 0.000 0.250 133 V C 2.056 177.966 176.094 -0.307 0.000 1.058 133 V CA 2.257 64.336 62.300 -0.367 0.000 1.022 133 V CB -1.738 29.667 31.823 -0.696 0.000 0.640 133 V HN 0.364 nan 8.190 nan 0.000 0.445 134 F N 1.147 121.144 119.950 0.079 0.000 2.102 134 F HA 0.048 4.574 4.527 -0.002 0.000 0.298 134 F C 1.491 177.352 175.800 0.102 0.000 1.105 134 F CA 0.344 58.394 58.000 0.085 0.000 1.239 134 F CB -1.350 37.701 39.000 0.086 0.000 0.991 134 F HN -0.040 nan 8.300 nan 0.000 0.474 135 V N 3.578 123.659 119.914 0.278 0.000 2.409 135 V HA 0.024 4.142 4.120 -0.003 0.000 0.270 135 V C 0.524 176.690 176.094 0.120 0.000 1.019 135 V CA 0.686 63.111 62.300 0.209 0.000 1.066 135 V CB -0.434 31.507 31.823 0.197 0.000 1.021 135 V HN 0.595 nan 8.190 nan 0.000 0.476 136 N N 3.003 121.766 118.700 0.105 0.000 2.003 136 N HA 0.079 4.818 4.740 -0.003 0.000 0.271 136 N C 0.822 176.366 175.510 0.057 0.000 1.166 136 N CA 0.574 53.664 53.050 0.067 0.000 0.760 136 N CB 0.422 38.941 38.487 0.053 0.000 1.607 136 N HN 1.051 nan 8.380 nan 0.000 0.588 137 G N 1.818 110.656 108.800 0.064 0.000 2.546 137 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.285 137 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.285 137 G C -1.170 173.756 174.900 0.044 0.000 1.105 137 G CA 0.051 45.181 45.100 0.049 0.000 1.189 137 G HN 0.531 nan 8.290 nan 0.000 0.534 138 D N 0.186 120.616 120.400 0.050 0.000 3.277 138 D HA 0.341 4.980 4.640 -0.003 0.000 0.203 138 D C 1.363 177.684 176.300 0.035 0.000 1.057 138 D CA 2.020 56.047 54.000 0.046 0.000 0.751 138 D CB 0.423 41.254 40.800 0.051 0.000 1.155 138 D HN 0.988 nan 8.370 nan 0.000 0.536 139 E N 0.876 121.095 120.200 0.031 0.000 2.550 139 E HA 0.438 4.786 4.350 -0.003 0.000 0.206 139 E C 0.689 177.303 176.600 0.024 0.000 0.845 139 E CA 0.606 57.021 56.400 0.025 0.000 1.461 139 E CB -0.623 29.090 29.700 0.022 0.000 1.452 139 E HN 0.974 nan 8.360 nan 0.000 0.780 140 Q N -1.625 118.190 119.800 0.026 0.000 2.336 140 Q HA 0.435 4.774 4.340 -0.003 0.000 0.332 140 Q C 0.163 176.171 176.000 0.015 0.000 1.265 140 Q CA 1.646 57.463 55.803 0.023 0.000 0.828 140 Q CB -2.914 25.840 28.738 0.028 0.000 0.984 140 Q HN 2.450 nan 8.270 nan 0.000 0.317 146 P HA 0.437 nan 4.420 nan 0.000 0.271 146 P C 0.239 177.563 177.300 0.041 0.000 1.216 146 P CA 0.292 63.413 63.100 0.035 0.000 0.771 146 P CB 0.840 32.557 31.700 0.028 0.000 0.864 147 E N -1.291 118.928 120.200 0.032 0.000 2.476 147 E HA -0.196 4.153 4.350 -0.003 0.000 0.251 147 E C -0.134 176.486 176.600 0.033 0.000 1.130 147 E CA 1.194 57.611 56.400 0.028 0.000 0.736 147 E CB -2.172 27.544 29.700 0.026 0.000 1.298 147 E HN 0.541 nan 8.360 nan 0.000 0.400 148 T N -1.443 113.136 114.554 0.042 0.000 3.041 148 T HA 0.358 4.706 4.350 -0.003 0.000 0.321 148 T C 0.573 175.268 174.700 -0.008 0.000 1.184 148 T CA 0.116 62.233 62.100 0.029 0.000 1.050 148 T CB 1.428 70.329 68.868 0.055 0.000 1.159 148 T HN 0.037 nan 8.240 nan 0.000 0.469 149 T N 0.642 115.123 114.554 -0.122 0.000 3.272 149 T HA 0.169 4.518 4.350 -0.003 0.000 0.250 149 T C 0.915 175.353 174.700 -0.438 0.000 1.082 149 T CA -0.256 61.592 62.100 -0.420 0.000 0.968 149 T CB -0.900 67.694 68.868 -0.458 0.000 1.015 149 T HN 0.517 nan 8.240 nan 0.000 0.563 150 c N 3.686 122.183 118.600 -0.171 0.000 2.203 150 c HA 0.682 5.250 4.570 -0.003 0.000 0.413 150 c C -0.651 173.400 174.090 -0.066 0.000 1.054 150 c CA -1.233 55.044 56.329 -0.086 0.000 1.496 150 c CB -2.577 39.968 42.510 0.058 0.000 1.573 150 c HN 0.654 nan 8.230 nan 0.000 0.498 151 Y N 2.279 122.465 120.300 -0.190 0.000 2.705 151 Y HA 0.763 5.311 4.550 -0.003 0.000 0.332 151 Y C -0.583 175.022 175.900 -0.492 0.000 1.157 151 Y CA -2.357 55.459 58.100 -0.473 0.000 1.091 151 Y CB 0.307 38.543 38.460 -0.375 0.000 1.301 151 Y HN 0.092 nan 8.280 nan 0.000 0.488 152 I N 3.282 123.633 120.570 -0.366 0.000 2.395 152 I HA 0.323 4.492 4.170 -0.003 0.000 0.289 152 I C 0.946 177.012 176.117 -0.085 0.000 1.023 152 I CA -0.369 60.708 61.300 -0.372 0.000 1.350 152 I CB 1.668 39.253 38.000 -0.691 0.000 1.409 152 I HN 0.948 nan 8.210 nan 0.000 0.507 153 R N 5.563 126.016 120.500 -0.078 0.000 2.087 153 R HA 0.237 4.575 4.340 -0.003 0.000 0.213 153 R C 0.111 176.375 176.300 -0.060 0.000 1.137 153 R CA 0.325 56.446 56.100 0.036 0.000 1.022 153 R CB -0.179 30.160 30.300 0.065 0.000 0.920 153 R HN 0.432 nan 8.270 nan 0.000 0.451 154 V N -1.154 118.692 119.914 -0.114 0.000 2.680 154 V HA 0.534 4.652 4.120 -0.003 0.000 0.309 154 V C -1.356 174.657 176.094 -0.136 0.000 1.052 154 V CA -1.371 60.883 62.300 -0.077 0.000 0.908 154 V CB 1.406 33.211 31.823 -0.030 0.000 1.001 154 V HN 0.042 nan 8.190 nan 0.000 0.431 155 Y N 2.162 122.482 120.300 0.034 0.000 2.342 155 Y HA 0.558 5.106 4.550 -0.003 0.000 0.334 155 Y C 0.459 176.379 175.900 0.033 0.000 1.067 155 Y CA -0.644 57.488 58.100 0.054 0.000 1.128 155 Y CB 1.836 40.335 38.460 0.066 0.000 1.200 155 Y HN 0.672 nan 8.280 nan 0.000 0.464 156 N N 2.564 121.391 118.700 0.211 0.000 2.609 156 N HA 0.250 4.989 4.740 -0.003 0.000 0.234 156 N C -1.290 174.231 175.510 0.017 0.000 1.001 156 N CA -0.270 52.794 53.050 0.024 0.000 0.926 156 N CB 1.207 39.688 38.487 -0.011 0.000 1.130 156 N HN 0.237 nan 8.380 nan 0.000 0.510 157 V N 3.543 123.470 119.914 0.022 0.000 2.432 157 V HA 0.222 4.340 4.120 -0.003 0.000 0.271 157 V C -0.339 175.757 176.094 0.003 0.000 1.046 157 V CA -0.315 62.020 62.300 0.059 0.000 0.945 157 V CB -0.468 31.340 31.823 -0.026 0.000 0.992 157 V HN 0.381 nan 8.190 nan 0.000 0.471 158 Y N 3.358 123.719 120.300 0.102 0.000 2.361 158 Y HA 0.669 5.217 4.550 -0.002 0.000 0.332 158 Y C 0.122 176.075 175.900 0.087 0.000 1.101 158 Y CA -0.991 57.183 58.100 0.123 0.000 1.137 158 Y CB 1.843 40.359 38.460 0.092 0.000 1.207 158 Y HN 0.314 nan 8.280 nan 0.000 0.463 159 V N 4.147 124.213 119.914 0.254 0.000 2.482 159 V HA 0.422 4.540 4.120 -0.003 0.000 0.295 159 V C -0.509 175.702 176.094 0.195 0.000 1.026 159 V CA -1.090 61.316 62.300 0.177 0.000 0.856 159 V CB 1.590 33.478 31.823 0.108 0.000 1.001 159 V HN 0.697 nan 8.190 nan 0.000 0.424 160 R N 5.281 125.875 120.500 0.157 0.000 2.346 160 R HA 0.745 5.084 4.340 -0.003 0.000 0.311 160 R C -0.832 175.515 176.300 0.078 0.000 0.983 160 R CA -0.341 55.826 56.100 0.111 0.000 0.880 160 R CB 1.535 31.880 30.300 0.074 0.000 1.100 160 R HN 0.794 nan 8.270 nan 0.000 0.453 161 M N 2.392 122.011 119.600 0.033 0.000 2.812 161 M HA 0.140 4.619 4.480 -0.003 0.000 0.285 161 M C 1.187 177.428 176.300 -0.099 0.000 1.216 161 M CA -0.599 54.636 55.300 -0.108 0.000 0.749 161 M CB 1.553 34.087 32.600 -0.111 0.000 1.756 161 M HN 0.779 nan 8.290 nan 0.000 0.439 162 N N 0.304 118.909 118.700 -0.158 0.000 1.409 162 N HA -0.250 4.488 4.740 -0.003 0.000 0.113 162 N C 0.459 175.937 175.510 -0.054 0.000 0.398 162 N CA 2.992 55.980 53.050 -0.102 0.000 0.788 162 N CB -0.520 37.919 38.487 -0.079 0.000 0.637 162 N HN 0.801 nan 8.380 nan 0.000 1.398 163 G N -0.828 107.956 108.800 -0.028 0.000 5.482 163 G HA2 0.432 4.391 3.960 -0.003 0.000 0.208 163 G HA3 0.432 4.391 3.960 -0.003 0.000 0.208 163 G C -1.072 173.832 174.900 0.007 0.000 0.756 163 G CA 0.192 45.286 45.100 -0.010 0.000 0.682 163 G HN 0.437 nan 8.290 nan 0.000 0.405 164 S N -0.390 115.320 115.700 0.017 0.000 2.588 164 S HA 0.749 5.217 4.470 -0.003 0.000 0.275 164 S C -1.177 173.460 174.600 0.061 0.000 1.130 164 S CA -0.888 57.334 58.200 0.035 0.000 0.855 164 S CB 2.904 66.124 63.200 0.034 0.000 1.116 164 S HN 0.383 nan 8.310 nan 0.000 0.472 165 E N 1.124 121.369 120.200 0.075 0.000 2.317 165 E HA 0.717 5.065 4.350 -0.003 0.000 0.270 165 E C -1.478 175.189 176.600 0.112 0.000 0.885 165 E CA -0.928 55.539 56.400 0.112 0.000 0.760 165 E CB 1.418 31.192 29.700 0.124 0.000 1.227 165 E HN 0.735 nan 8.360 nan 0.000 0.434 166 I N 0.505 121.164 120.570 0.148 0.000 2.569 166 I HA 0.439 4.607 4.170 -0.003 0.000 0.290 166 I C -0.701 175.491 176.117 0.126 0.000 1.088 166 I CA -0.794 60.566 61.300 0.100 0.000 1.047 166 I CB 1.978 40.021 38.000 0.071 0.000 1.237 166 I HN 0.554 nan 8.210 nan 0.000 0.421 167 Q N 3.688 123.475 119.800 -0.022 0.000 2.316 167 Q HA 0.438 4.776 4.340 -0.003 0.000 0.215 167 Q C -1.775 174.179 176.000 -0.077 0.000 1.020 167 Q CA -0.413 55.295 55.803 -0.159 0.000 0.970 167 Q CB 1.642 30.221 28.738 -0.265 0.000 1.187 167 Q HN 0.719 nan 8.270 nan 0.000 0.546 168 Y N 0.359 120.532 120.300 -0.212 0.000 2.325 168 Y HA 0.154 4.703 4.550 -0.003 0.000 0.336 168 Y C -0.549 175.297 175.900 -0.090 0.000 1.130 168 Y CA -0.865 57.167 58.100 -0.112 0.000 1.264 168 Y CB 1.012 39.423 38.460 -0.081 0.000 1.128 168 Y HN 0.284 nan 8.280 nan 0.000 0.469 169 K N 3.598 123.999 120.400 0.002 0.000 2.230 169 K HA 0.496 4.814 4.320 -0.003 0.000 0.253 169 K C -0.496 176.148 176.600 0.074 0.000 1.008 169 K CA -0.127 56.170 56.287 0.017 0.000 0.910 169 K CB 1.163 33.650 32.500 -0.021 0.000 0.994 169 K HN 0.655 nan 8.250 nan 0.000 0.495 170 I N 2.203 122.825 120.570 0.087 0.000 2.675 170 I HA 0.001 4.170 4.170 -0.003 0.000 0.284 170 I C -1.407 174.771 176.117 0.103 0.000 1.285 170 I CA -0.738 60.629 61.300 0.112 0.000 1.079 170 I CB 1.386 39.488 38.000 0.171 0.000 1.318 170 I HN 0.182 nan 8.210 nan 0.000 0.439 171 L N 5.912 127.174 121.223 0.064 0.000 2.295 171 L HA 0.212 4.550 4.340 -0.003 0.000 0.288 171 L C 1.708 178.609 176.870 0.053 0.000 1.079 171 L CA 0.259 55.125 54.840 0.044 0.000 0.830 171 L CB 0.937 43.009 42.059 0.022 0.000 1.200 171 L HN 0.715 nan 8.230 nan 0.000 0.438 172 T N -0.682 113.903 114.554 0.051 0.000 2.849 172 T HA -0.154 4.195 4.350 -0.003 0.000 0.270 172 T C 1.316 175.999 174.700 -0.029 0.000 1.066 172 T CA 1.077 63.203 62.100 0.042 0.000 1.130 172 T CB 0.114 68.958 68.868 -0.040 0.000 0.864 172 T HN 0.525 nan 8.240 nan 0.000 0.481 173 Q N 2.049 121.822 119.800 -0.044 0.000 2.050 173 Q HA 0.137 4.475 4.340 -0.003 0.000 0.200 173 Q C 1.188 177.169 176.000 -0.031 0.000 0.988 173 Q CA 0.809 56.569 55.803 -0.072 0.000 0.845 173 Q CB -0.393 28.307 28.738 -0.064 0.000 0.917 173 Q HN 0.776 nan 8.270 nan 0.000 0.481 174 K N 2.082 122.475 120.400 -0.011 0.000 2.081 174 K HA 0.227 4.545 4.320 -0.003 0.000 0.230 174 K C -0.494 176.106 176.600 0.000 0.000 1.199 174 K CA 0.102 56.386 56.287 -0.006 0.000 1.130 174 K CB -0.214 32.285 32.500 -0.001 0.000 1.386 174 K HN 0.130 nan 8.250 nan 0.000 0.280 175 E N 0.987 121.187 120.200 -0.000 0.000 2.650 175 E HA 0.022 4.371 4.350 -0.003 0.000 0.297 175 E C -1.913 174.690 176.600 0.006 0.000 1.131 175 E CA -0.526 55.879 56.400 0.007 0.000 0.913 175 E CB 0.611 30.323 29.700 0.020 0.000 1.181 175 E HN 0.234 nan 8.360 nan 0.000 0.440 176 D N 2.531 122.932 120.400 0.003 0.000 3.035 176 D HA 0.302 4.941 4.640 -0.003 0.000 0.290 176 D C -0.434 175.865 176.300 -0.001 0.000 1.360 176 D CA -0.038 53.963 54.000 0.001 0.000 0.862 176 D CB 0.437 41.235 40.800 -0.004 0.000 1.078 176 D HN 0.441 nan 8.370 nan 0.000 0.487 177 D N -1.140 119.264 120.400 0.006 0.000 2.379 177 D HA 0.105 4.743 4.640 -0.003 0.000 0.218 177 D C 0.371 176.666 176.300 -0.008 0.000 1.006 177 D CA 0.339 54.334 54.000 -0.009 0.000 0.893 177 D CB 0.321 41.118 40.800 -0.006 0.000 1.019 177 D HN 0.239 nan 8.370 nan 0.000 0.503 178 c N 1.946 120.568 118.600 0.037 0.000 2.362 178 c HA 0.635 5.204 4.570 -0.003 0.000 0.363 178 c C 0.158 174.298 174.090 0.083 0.000 1.220 178 c CA -0.696 55.687 56.329 0.090 0.000 2.379 178 c CB 1.123 43.764 42.510 0.219 0.000 2.351 178 c HN 0.415 nan 8.230 nan 0.000 0.582 179 D N -0.200 120.281 120.400 0.135 0.000 2.692 179 D HA 0.094 4.733 4.640 -0.003 0.000 0.303 179 D C 0.094 176.514 176.300 0.200 0.000 1.278 179 D CA -0.413 53.650 54.000 0.105 0.000 0.852 179 D CB 0.419 41.246 40.800 0.045 0.000 1.375 179 D HN 0.330 nan 8.370 nan 0.000 0.453 180 E N -0.169 120.114 120.200 0.139 0.000 2.284 180 E HA -0.127 4.222 4.350 -0.003 0.000 0.200 180 E C 1.608 178.370 176.600 0.271 0.000 1.008 180 E CA 1.199 57.707 56.400 0.180 0.000 0.829 180 E CB 0.072 29.835 29.700 0.105 0.000 0.744 180 E HN 0.442 nan 8.360 nan 0.000 0.491 181 I N -0.047 120.617 120.570 0.156 0.000 3.098 181 I HA -0.035 4.133 4.170 -0.003 0.000 0.241 181 I C 1.618 177.610 176.117 -0.208 0.000 1.081 181 I CA 0.700 62.055 61.300 0.092 0.000 1.487 181 I CB -0.905 37.157 38.000 0.104 0.000 1.366 181 I HN 0.093 nan 8.210 nan 0.000 0.463 182 Q N -0.072 119.558 119.800 -0.284 0.000 3.106 182 Q HA 0.577 4.916 4.340 -0.003 0.000 0.247 182 Q C -1.163 174.563 176.000 -0.457 0.000 1.033 182 Q CA -0.603 54.862 55.803 -0.562 0.000 0.888 182 Q CB 2.330 30.722 28.738 -0.576 0.000 1.586 182 Q HN 0.250 nan 8.270 nan 0.000 0.482 183 c N 0.000 118.340 118.600 -0.434 0.000 3.082 183 c HA 0.540 5.108 4.570 -0.003 0.000 0.324 183 c C -1.275 172.653 174.090 -0.270 0.000 1.210 183 c CA -0.664 55.521 56.329 -0.241 0.000 1.366 183 c CB 2.327 44.707 42.510 -0.217 0.000 1.756 183 c HN 0.716 nan 8.230 nan 0.000 0.485 184 Q N 1.234 120.934 119.800 -0.167 0.000 2.399 184 Q HA 0.822 5.161 4.340 -0.003 0.000 0.276 184 Q C -1.250 174.675 176.000 -0.125 0.000 1.098 184 Q CA -0.698 55.007 55.803 -0.163 0.000 0.827 184 Q CB 2.777 31.443 28.738 -0.119 0.000 1.386 184 Q HN 0.770 nan 8.270 nan 0.000 0.443 185 L N 0.621 121.759 121.223 -0.141 0.000 2.666 185 L HA 0.570 4.909 4.340 -0.003 0.000 0.258 185 L C -1.344 175.432 176.870 -0.157 0.000 0.991 185 L CA -0.271 54.489 54.840 -0.132 0.000 0.916 185 L CB 1.250 43.198 42.059 -0.185 0.000 1.199 185 L HN 0.795 nan 8.230 nan 0.000 0.439 186 A N 4.953 127.711 122.820 -0.103 0.000 2.322 186 A HA 0.815 5.133 4.320 -0.003 0.000 0.269 186 A C -0.512 177.006 177.584 -0.110 0.000 1.094 186 A CA -0.200 51.773 52.037 -0.107 0.000 0.807 186 A CB 0.554 19.512 19.000 -0.070 0.000 1.047 186 A HN 0.642 nan 8.150 nan 0.000 0.487 187 I N 2.189 122.673 120.570 -0.143 0.000 2.619 187 I HA 0.358 4.527 4.170 -0.003 0.000 0.292 187 I C -2.376 173.661 176.117 -0.133 0.000 1.100 187 I CA -2.147 59.068 61.300 -0.141 0.000 1.043 187 I CB 2.939 40.776 38.000 -0.272 0.000 1.239 187 I HN 0.505 nan 8.210 nan 0.000 0.420 188 P HA 0.108 nan 4.420 nan 0.000 0.279 188 P C -0.346 176.897 177.300 -0.095 0.000 1.239 188 P CA -0.263 62.800 63.100 -0.061 0.000 0.789 188 P CB 1.325 33.018 31.700 -0.012 0.000 0.933 189 V N 2.635 122.507 119.914 -0.070 0.000 2.356 189 V HA -0.022 4.096 4.120 -0.003 0.000 0.244 189 V C 1.536 177.681 176.094 0.085 0.000 1.120 189 V CA 0.567 62.851 62.300 -0.026 0.000 1.181 189 V CB -1.250 30.585 31.823 0.019 0.000 1.244 189 V HN 0.682 nan 8.190 nan 0.000 0.487 190 S N 3.788 119.580 115.700 0.155 0.000 2.624 190 S HA 0.178 4.647 4.470 -0.003 0.000 0.263 190 S C 0.958 175.669 174.600 0.184 0.000 1.287 190 S CA -0.060 58.250 58.200 0.183 0.000 0.990 190 S CB 0.619 63.935 63.200 0.194 0.000 0.950 190 S HN 0.912 nan 8.310 nan 0.000 0.561 191 S N 2.445 118.208 115.700 0.105 0.000 3.248 191 S HA -0.150 4.318 4.470 -0.003 0.000 0.277 191 S C 1.239 175.856 174.600 0.028 0.000 0.759 191 S CA 0.679 58.912 58.200 0.055 0.000 1.341 191 S CB -1.898 61.327 63.200 0.042 0.000 0.850 191 S HN 0.713 nan 8.310 nan 0.000 0.425 192 L N -1.618 119.628 121.223 0.038 0.000 3.383 192 L HA -0.378 3.960 4.340 -0.003 0.000 0.230 192 L C 1.040 177.902 176.870 -0.012 0.000 4.397 192 L CA 2.188 57.041 54.840 0.021 0.000 0.401 192 L CB -0.899 41.170 42.059 0.016 0.000 3.485 192 L HN 0.683 nan 8.230 nan 0.000 0.444 193 N N -0.131 118.530 118.700 -0.064 0.000 2.342 193 N HA 0.271 5.009 4.740 -0.003 0.000 0.293 193 N C 0.123 175.462 175.510 -0.284 0.000 1.026 193 N CA 0.178 53.146 53.050 -0.138 0.000 0.857 193 N CB 1.772 40.198 38.487 -0.102 0.000 1.256 193 N HN 0.156 nan 8.380 nan 0.000 0.484 194 S N 1.589 117.075 115.700 -0.357 0.000 3.270 194 S HA -0.185 4.283 4.470 -0.003 0.000 0.267 194 S C 0.365 174.657 174.600 -0.514 0.000 1.515 194 S CA 0.453 58.335 58.200 -0.530 0.000 1.108 194 S CB -0.096 62.871 63.200 -0.389 0.000 0.830 194 S HN 0.748 nan 8.310 nan 0.000 0.491 195 Q N -0.642 118.931 119.800 -0.379 0.000 2.388 195 Q HA -0.138 4.200 4.340 -0.003 0.000 0.306 195 Q C -2.009 173.842 176.000 -0.249 0.000 1.400 195 Q CA 0.500 56.170 55.803 -0.221 0.000 0.731 195 Q CB -2.233 26.397 28.738 -0.179 0.000 1.060 195 Q HN 0.517 nan 8.270 nan 0.000 0.354 196 Y N 0.154 120.417 120.300 -0.061 0.000 2.304 196 Y HA 0.506 5.055 4.550 -0.003 0.000 0.328 196 Y C 0.714 176.598 175.900 -0.028 0.000 1.123 196 Y CA -0.228 57.848 58.100 -0.039 0.000 1.218 196 Y CB 1.236 39.668 38.460 -0.047 0.000 1.207 196 Y HN 0.465 nan 8.280 nan 0.000 0.495 197 c N 3.900 122.580 118.600 0.133 0.000 2.346 197 c HA 0.595 5.163 4.570 -0.003 0.000 0.326 197 c C -0.421 173.719 174.090 0.084 0.000 1.224 197 c CA -1.154 55.223 56.329 0.081 0.000 1.408 197 c CB -0.060 42.479 42.510 0.047 0.000 2.089 197 c HN 0.542 nan 8.230 nan 0.000 0.456 198 V N 4.132 124.082 119.914 0.060 0.000 2.472 198 V HA 0.791 4.909 4.120 -0.003 0.000 0.290 198 V C 0.058 176.190 176.094 0.065 0.000 1.037 198 V CA -0.040 62.291 62.300 0.052 0.000 0.908 198 V CB 1.865 33.688 31.823 -0.001 0.000 0.985 198 V HN 1.014 nan 8.190 nan 0.000 0.454 199 S N 2.126 117.891 115.700 0.108 0.000 2.556 199 S HA 0.965 5.433 4.470 -0.003 0.000 0.271 199 S C -0.659 174.065 174.600 0.206 0.000 1.135 199 S CA -0.583 57.684 58.200 0.111 0.000 0.858 199 S CB 2.176 65.407 63.200 0.052 0.000 1.114 199 S HN 1.414 nan 8.310 nan 0.000 0.468 200 A N 1.346 124.284 122.820 0.197 0.000 2.547 200 A HA 0.773 5.091 4.320 -0.003 0.000 0.297 200 A C -1.087 176.674 177.584 0.295 0.000 1.056 200 A CA -0.891 51.316 52.037 0.283 0.000 0.688 200 A CB 1.358 20.463 19.000 0.176 0.000 1.282 200 A HN 0.943 nan 8.150 nan 0.000 0.400 201 E N 1.231 121.652 120.200 0.370 0.000 2.299 201 E HA 0.725 5.073 4.350 -0.003 0.000 0.265 201 E C 0.074 176.852 176.600 0.297 0.000 0.911 201 E CA -0.929 55.651 56.400 0.300 0.000 0.789 201 E CB 2.127 31.977 29.700 0.249 0.000 1.246 201 E HN 0.819 nan 8.360 nan 0.000 0.427 202 G N 0.376 109.283 108.800 0.179 0.000 2.417 202 G HA2 0.512 4.471 3.960 -0.003 0.000 0.334 202 G HA3 0.512 4.471 3.960 -0.003 0.000 0.334 202 G C -0.985 173.877 174.900 -0.063 0.000 1.150 202 G CA -0.701 44.356 45.100 -0.073 0.000 0.923 202 G HN 0.307 nan 8.290 nan 0.000 0.485 203 V N 1.793 121.618 119.914 -0.148 0.000 2.588 203 V HA 0.434 4.552 4.120 -0.003 0.000 0.304 203 V C 0.061 176.082 176.094 -0.122 0.000 1.042 203 V CA -0.587 61.663 62.300 -0.083 0.000 0.877 203 V CB 1.439 33.230 31.823 -0.054 0.000 0.996 203 V HN 0.617 nan 8.190 nan 0.000 0.425 204 L N 2.665 123.840 121.223 -0.080 0.000 2.416 204 L HA 0.543 4.881 4.340 -0.003 0.000 0.262 204 L C 0.544 177.352 176.870 -0.104 0.000 1.093 204 L CA -0.656 54.122 54.840 -0.104 0.000 0.801 204 L CB 0.617 42.654 42.059 -0.037 0.000 1.191 204 L HN 0.680 nan 8.230 nan 0.000 0.459 205 H N -0.429 118.441 119.070 -0.334 0.000 2.326 205 H HA 0.070 4.624 4.556 -0.003 0.000 0.358 205 H C 1.071 176.262 175.328 -0.229 0.000 1.834 205 H CA 0.798 56.626 56.048 -0.367 0.000 1.427 205 H CB 0.620 30.005 29.762 -0.628 0.000 1.638 205 H HN 0.370 nan 8.280 nan 0.000 0.567 206 V N -1.374 118.406 119.914 -0.222 0.000 0.602 206 V HA -0.491 3.627 4.120 -0.003 0.000 0.092 206 V C 1.978 177.752 176.094 -0.533 0.000 1.758 206 V CA 2.492 64.521 62.300 -0.451 0.000 3.371 206 V CB -1.408 30.089 31.823 -0.543 0.000 0.660 206 V HN 0.811 nan 8.190 nan 0.000 0.677 207 W N 0.789 122.018 121.300 -0.118 0.000 2.942 207 W HA 0.438 5.097 4.660 -0.002 0.000 0.263 207 W C 1.722 178.182 176.519 -0.098 0.000 1.296 207 W CA 0.889 58.170 57.345 -0.106 0.000 1.504 207 W CB -0.113 29.285 29.460 -0.103 0.000 1.096 207 W HN 0.883 nan 8.180 nan 0.000 0.639 208 G N 2.032 110.872 108.800 0.065 0.000 2.298 208 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.287 208 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.287 208 G C -0.348 174.576 174.900 0.041 0.000 1.075 208 G CA -0.019 45.087 45.100 0.011 0.000 0.960 208 G HN -0.022 nan 8.290 nan 0.000 0.502 209 V N 1.121 121.072 119.914 0.061 0.000 2.498 209 V HA 0.484 4.602 4.120 -0.003 0.000 0.279 209 V C 1.157 177.268 176.094 0.029 0.000 1.048 209 V CA 0.246 62.572 62.300 0.043 0.000 0.967 209 V CB 1.294 33.134 31.823 0.028 0.000 0.988 209 V HN 0.522 nan 8.190 nan 0.000 0.473 210 T N 2.957 117.533 114.554 0.036 0.000 2.897 210 T HA 0.377 4.725 4.350 -0.003 0.000 0.294 210 T C 0.584 175.317 174.700 0.055 0.000 1.004 210 T CA -0.405 61.724 62.100 0.048 0.000 1.106 210 T CB 1.017 69.924 68.868 0.065 0.000 0.949 210 T HN 0.917 nan 8.240 nan 0.000 0.520 211 T N 0.381 114.980 114.554 0.075 0.000 2.753 211 T HA 0.282 4.630 4.350 -0.003 0.000 0.309 211 T C 0.114 174.869 174.700 0.092 0.000 1.043 211 T CA -0.977 61.176 62.100 0.088 0.000 0.964 211 T CB 0.288 69.244 68.868 0.147 0.000 1.206 211 T HN 0.597 nan 8.240 nan 0.000 0.528 212 E N 0.605 120.862 120.200 0.096 0.000 2.366 212 E HA 0.169 4.517 4.350 -0.003 0.000 0.266 212 E C -0.247 176.420 176.600 0.113 0.000 1.051 212 E CA -0.553 55.909 56.400 0.102 0.000 0.884 212 E CB 0.852 30.627 29.700 0.125 0.000 1.006 212 E HN 0.474 nan 8.360 nan 0.000 0.417 213 K N 2.407 122.858 120.400 0.085 0.000 2.285 213 K HA 0.068 4.387 4.320 -0.003 0.000 0.286 213 K C -0.026 176.618 176.600 0.073 0.000 1.072 213 K CA -0.276 56.056 56.287 0.077 0.000 0.913 213 K CB 0.617 33.119 32.500 0.003 0.000 1.067 213 K HN 0.583 nan 8.250 nan 0.000 0.479 214 S N 3.634 119.393 115.700 0.098 0.000 2.560 214 S HA -0.065 4.403 4.470 -0.003 0.000 0.276 214 S C 0.094 174.728 174.600 0.056 0.000 1.350 214 S CA -0.316 57.936 58.200 0.086 0.000 1.024 214 S CB 0.685 63.944 63.200 0.099 0.000 0.864 214 S HN 0.693 nan 8.310 nan 0.000 0.536 215 K N 1.029 121.460 120.400 0.051 0.000 2.298 215 K HA 0.091 4.410 4.320 -0.003 0.000 0.280 215 K C -0.057 176.564 176.600 0.035 0.000 1.032 215 K CA -0.137 56.171 56.287 0.035 0.000 0.958 215 K CB 0.331 32.850 32.500 0.033 0.000 0.978 215 K HN 0.780 nan 8.250 nan 0.000 0.472 216 E N 2.041 122.256 120.200 0.026 0.000 2.585 216 E HA -0.079 4.270 4.350 -0.003 0.000 0.252 216 E C -0.841 175.777 176.600 0.030 0.000 0.981 216 E CA 0.112 56.529 56.400 0.029 0.000 0.943 216 E CB 0.819 30.533 29.700 0.022 0.000 0.923 216 E HN 0.271 nan 8.360 nan 0.000 0.486 217 V N 6.873 126.808 119.914 0.034 0.000 2.266 217 V HA 0.157 4.275 4.120 -0.003 0.000 0.271 217 V C -0.088 176.025 176.094 0.032 0.000 1.032 217 V CA -0.681 61.638 62.300 0.032 0.000 0.806 217 V CB -0.268 31.576 31.823 0.034 0.000 1.052 217 V HN 0.797 nan 8.190 nan 0.000 0.449 218 c N 5.621 124.240 118.600 0.032 0.000 2.769 218 c HA 0.643 5.211 4.570 -0.003 0.000 0.296 218 c C 0.355 174.468 174.090 0.038 0.000 1.538 218 c CA -0.475 55.876 56.329 0.037 0.000 2.178 218 c CB 0.596 43.121 42.510 0.025 0.000 2.077 218 c HN 0.853 nan 8.230 nan 0.000 0.648 219 I N -1.197 119.399 120.570 0.044 0.000 2.793 219 I HA 0.330 4.499 4.170 -0.003 0.000 0.295 219 I C -1.119 175.008 176.117 0.017 0.000 1.610 219 I CA 0.289 61.614 61.300 0.042 0.000 0.986 219 I CB 2.126 40.159 38.000 0.054 0.000 1.402 219 I HN 0.678 nan 8.210 nan 0.000 0.500 220 T N 6.262 120.794 114.554 -0.035 0.000 2.886 220 T HA 0.680 5.029 4.350 -0.003 0.000 0.292 220 T C -1.082 173.446 174.700 -0.286 0.000 1.012 220 T CA -0.402 61.575 62.100 -0.205 0.000 0.982 220 T CB 1.132 69.854 68.868 -0.244 0.000 1.018 220 T HN 0.306 nan 8.240 nan 0.000 0.451 221 I N 4.062 124.387 120.570 -0.409 0.000 2.530 221 I HA 0.545 4.714 4.170 -0.003 0.000 0.297 221 I C -1.261 174.563 176.117 -0.487 0.000 1.011 221 I CA -0.911 60.226 61.300 -0.271 0.000 1.107 221 I CB 1.809 39.808 38.000 -0.003 0.000 1.285 221 I HN 0.590 nan 8.210 nan 0.000 0.436 222 F N 4.326 124.301 119.950 0.041 0.000 2.612 222 F HA 0.496 5.022 4.527 -0.003 0.000 0.332 222 F C -0.087 175.729 175.800 0.027 0.000 1.167 222 F CA -0.621 57.395 58.000 0.027 0.000 0.970 222 F CB 1.286 40.297 39.000 0.018 0.000 1.234 222 F HN 0.371 nan 8.300 nan 0.000 0.453 223 N N 0.948 119.751 118.700 0.172 0.000 2.825 223 N HA 0.674 5.412 4.740 -0.003 0.000 0.253 223 N C -1.337 174.222 175.510 0.082 0.000 1.426 223 N CA -0.673 52.443 53.050 0.110 0.000 0.851 223 N CB 2.388 40.923 38.487 0.081 0.000 1.470 223 N HN 0.509 nan 8.380 nan 0.000 0.517 224 S N 0.000 115.736 115.700 0.059 0.000 2.498 224 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 224 S CA 0.000 58.227 58.200 0.045 0.000 1.107 224 S CB 0.000 63.226 63.200 0.044 0.000 0.593 224 S HN 0.000 nan 8.310 nan 0.000 0.517