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 2jem_1_A DATA FIRST_RESID 30 DATA SEQUENCE ASSSNPSDKL YFKNKKYYIF NNVWGADQVS GWWQTIYHNS DSDMGWVWNW DATA SEQUENCE PSNTSTVKAY PSIVSGWHWT EGYTAGSGFP TRLSDQKNIN TKVSYSISAN DATA SEQUENCE GTYNAAYDIW LHNTNKASWD SAPTDQIMIW LNNTNAGPAG SYVETVSIGG DATA SEQUENCE HSWKVYKGYI DAGGGKGWNV FSFIRTANTQ SANLNIRDFT NYLADSKQWL DATA SEQUENCE SKTKYVSSVE FGTEVFGGTG QINISNWDVT VR 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.703 177.584 0.199 0.000 1.274 30 A CA 0.000 52.140 52.037 0.172 0.000 0.836 30 A CB 0.000 19.106 19.000 0.176 0.000 0.831 31 S N 0.034 115.831 115.700 0.161 0.000 2.556 31 S HA 0.948 5.424 4.470 0.011 0.000 0.271 31 S C -0.670 174.012 174.600 0.137 0.000 1.135 31 S CA -0.175 58.134 58.200 0.182 0.000 0.858 31 S CB 1.825 65.137 63.200 0.186 0.000 1.114 31 S HN 1.673 nan 8.310 nan 0.000 0.468 32 S N 0.636 116.425 115.700 0.148 0.000 2.556 32 S HA 0.706 5.183 4.470 0.011 0.000 0.271 32 S C -0.195 174.483 174.600 0.130 0.000 1.135 32 S CA -0.839 57.433 58.200 0.119 0.000 0.858 32 S CB 2.059 65.329 63.200 0.117 0.000 1.114 32 S HN 0.720 nan 8.310 nan 0.000 0.468 33 S N 0.843 116.608 115.700 0.110 0.000 2.733 33 S HA 0.233 4.709 4.470 0.011 0.000 0.247 33 S C 0.116 174.812 174.600 0.160 0.000 1.043 33 S CA -0.370 57.904 58.200 0.124 0.000 1.066 33 S CB 0.041 63.273 63.200 0.054 0.000 1.045 33 S HN 0.688 nan 8.310 nan 0.000 0.586 34 N N 2.530 121.320 118.700 0.151 0.000 2.483 34 N HA 0.332 5.079 4.740 0.011 0.000 0.269 34 N C -2.983 172.653 175.510 0.209 0.000 1.209 34 N CA -1.451 51.718 53.050 0.198 0.000 0.969 34 N CB 0.366 38.933 38.487 0.134 0.000 1.173 34 N HN -0.004 nan 8.380 nan 0.000 0.475 35 P HA 0.044 nan 4.420 nan 0.000 0.269 35 P C -0.222 177.111 177.300 0.054 0.000 1.209 35 P CA 0.336 63.479 63.100 0.072 0.000 0.776 35 P CB 0.738 32.457 31.700 0.031 0.000 0.876 36 S N -1.477 114.206 115.700 -0.027 0.000 2.691 36 S HA -0.153 4.323 4.470 0.011 0.000 0.262 36 S C 0.306 175.084 174.600 0.296 0.000 1.284 36 S CA 1.040 59.369 58.200 0.216 0.000 1.372 36 S CB -2.036 61.300 63.200 0.227 0.000 1.693 36 S HN 0.612 nan 8.310 nan 0.000 0.647 37 D N 2.437 122.929 120.400 0.155 0.000 2.443 37 D HA 0.394 5.041 4.640 0.011 0.000 0.239 37 D C 0.351 176.772 176.300 0.201 0.000 1.136 37 D CA 0.711 54.800 54.000 0.148 0.000 0.879 37 D CB 0.427 41.295 40.800 0.114 0.000 1.195 37 D HN 0.390 nan 8.370 nan 0.000 0.443 38 K N 1.413 121.887 120.400 0.123 0.000 2.371 38 K HA 0.553 4.880 4.320 0.011 0.000 0.251 38 K C -0.701 175.931 176.600 0.052 0.000 0.934 38 K CA -0.757 55.555 56.287 0.041 0.000 0.798 38 K CB 1.949 34.253 32.500 -0.327 0.000 1.204 38 K HN 0.199 nan 8.250 nan 0.000 0.427 39 L N 3.611 124.882 121.223 0.081 0.000 2.342 39 L HA 0.411 4.757 4.340 0.011 0.000 0.276 39 L C -1.027 175.955 176.870 0.186 0.000 0.997 39 L CA -0.941 53.991 54.840 0.154 0.000 0.838 39 L CB 0.575 42.739 42.059 0.175 0.000 1.224 39 L HN 0.518 nan 8.230 nan 0.000 0.416 40 Y N 3.664 124.090 120.300 0.210 0.000 2.304 40 Y HA 0.444 5.006 4.550 0.019 0.000 0.327 40 Y C 0.191 176.243 175.900 0.254 0.000 1.209 40 Y CA 0.006 58.243 58.100 0.229 0.000 1.299 40 Y CB 0.882 39.410 38.460 0.114 0.000 1.249 40 Y HN 0.416 nan 8.280 nan 0.000 0.519 41 F N -1.596 118.463 119.950 0.182 0.000 2.692 41 F HA 0.629 5.161 4.527 0.008 0.000 0.320 41 F C -0.358 175.558 175.800 0.194 0.000 1.123 41 F CA -2.759 55.280 58.000 0.066 0.000 0.961 41 F CB 1.279 40.146 39.000 -0.222 0.000 1.383 41 F HN 0.345 nan 8.300 nan 0.000 0.483 42 K N 1.727 122.288 120.400 0.268 0.000 3.393 42 K HA -0.279 4.048 4.320 0.011 0.000 0.272 42 K C 0.046 176.645 176.600 -0.002 0.000 1.004 42 K CA 0.944 57.311 56.287 0.132 0.000 0.764 42 K CB -1.313 31.243 32.500 0.093 0.000 1.373 42 K HN 0.953 nan 8.250 nan 0.000 0.458 43 N N 0.913 119.646 118.700 0.055 0.000 2.727 43 N HA -0.228 4.519 4.740 0.011 0.000 0.249 43 N C -0.654 174.857 175.510 0.003 0.000 1.048 43 N CA 2.063 55.127 53.050 0.023 0.000 0.714 43 N CB -0.604 37.887 38.487 0.008 0.000 0.959 43 N HN 0.668 nan 8.380 nan 0.000 0.544 44 K N -2.543 117.889 120.400 0.053 0.000 3.274 44 K HA -0.328 3.999 4.320 0.011 0.000 0.300 44 K C 1.004 177.669 176.600 0.108 0.000 1.230 44 K CA 1.381 57.758 56.287 0.150 0.000 0.884 44 K CB -1.019 31.475 32.500 -0.011 0.000 1.242 44 K HN 0.594 nan 8.250 nan 0.000 0.467 45 K N 0.328 120.653 120.400 -0.125 0.000 2.148 45 K HA -0.083 4.244 4.320 0.011 0.000 0.204 45 K C 0.126 176.537 176.600 -0.314 0.000 1.050 45 K CA 1.271 57.370 56.287 -0.313 0.000 0.942 45 K CB 0.175 32.267 32.500 -0.680 0.000 0.724 45 K HN 0.180 nan 8.250 nan 0.000 0.446 46 Y N -0.897 119.332 120.300 -0.118 0.000 2.570 46 Y HA 0.340 4.901 4.550 0.018 0.000 0.345 46 Y C -0.668 175.090 175.900 -0.236 0.000 1.014 46 Y CA -1.563 56.368 58.100 -0.282 0.000 1.063 46 Y CB 1.263 39.321 38.460 -0.669 0.000 1.272 46 Y HN -0.022 nan 8.280 nan 0.000 0.477 47 Y N -1.374 118.883 120.300 -0.072 0.000 2.562 47 Y HA 0.802 5.356 4.550 0.008 0.000 0.345 47 Y C -1.301 174.616 175.900 0.029 0.000 1.045 47 Y CA -1.981 56.022 58.100 -0.160 0.000 1.028 47 Y CB 0.949 38.954 38.460 -0.759 0.000 1.297 47 Y HN 0.438 nan 8.280 nan 0.000 0.463 48 I N 3.461 124.205 120.570 0.289 0.000 2.428 48 I HA 0.244 4.421 4.170 0.011 0.000 0.289 48 I C -1.014 175.225 176.117 0.204 0.000 1.019 48 I CA -0.335 61.053 61.300 0.147 0.000 1.351 48 I CB 0.826 38.918 38.000 0.153 0.000 1.412 48 I HN 0.545 nan 8.210 nan 0.000 0.513 49 F N 6.350 126.202 119.950 -0.163 0.000 2.507 49 F HA 0.393 4.927 4.527 0.012 0.000 0.328 49 F C 0.827 176.443 175.800 -0.307 0.000 1.136 49 F CA -1.152 56.765 58.000 -0.139 0.000 0.930 49 F CB 1.033 39.967 39.000 -0.111 0.000 1.166 49 F HN 0.380 nan 8.300 nan 0.000 0.436 50 N N 3.252 121.715 118.700 -0.395 0.000 2.149 50 N HA -0.195 4.552 4.740 0.011 0.000 0.188 50 N C 0.283 175.302 175.510 -0.820 0.000 1.019 50 N CA 1.416 54.171 53.050 -0.491 0.000 0.857 50 N CB -0.264 38.112 38.487 -0.185 0.000 0.997 50 N HN 0.697 nan 8.380 nan 0.000 0.426 51 N N -0.448 117.428 118.700 -1.373 0.000 2.688 51 N HA -0.177 4.570 4.740 0.011 0.000 0.258 51 N C -1.602 173.445 175.510 -0.772 0.000 1.016 51 N CA 0.282 52.591 53.050 -1.235 0.000 0.747 51 N CB -1.122 36.736 38.487 -1.048 0.000 0.895 51 N HN -0.035 nan 8.380 nan 0.000 0.543 52 V N 1.840 121.455 119.914 -0.498 0.000 2.407 52 V HA 0.275 4.401 4.120 0.011 0.000 0.278 52 V C 0.961 176.956 176.094 -0.164 0.000 1.037 52 V CA -0.471 61.576 62.300 -0.421 0.000 0.900 52 V CB 1.100 32.720 31.823 -0.339 0.000 0.983 52 V HN 0.415 nan 8.190 nan 0.000 0.459 53 W N 3.005 124.039 121.300 -0.443 0.000 2.808 53 W HA 0.314 4.980 4.660 0.010 0.000 0.266 53 W C 1.749 178.057 176.519 -0.351 0.000 1.247 53 W CA 0.252 57.376 57.345 -0.369 0.000 1.440 53 W CB -0.401 28.840 29.460 -0.365 0.000 1.040 53 W HN 0.708 nan 8.180 nan 0.000 0.606 54 G N -0.152 108.491 108.800 -0.261 0.000 3.605 54 G HA2 0.349 4.315 3.960 0.011 0.000 0.277 54 G HA3 0.349 4.315 3.960 0.011 0.000 0.277 54 G C 1.464 176.308 174.900 -0.093 0.000 1.093 54 G CA 0.458 45.434 45.100 -0.207 0.000 0.821 54 G HN 0.052 nan 8.290 nan 0.000 0.532 55 A N 1.131 123.772 122.820 -0.298 0.000 1.917 55 A HA -0.110 4.217 4.320 0.011 0.000 0.219 55 A C 1.921 179.462 177.584 -0.072 0.000 1.182 55 A CA 1.885 53.547 52.037 -0.625 0.000 0.633 55 A CB -0.158 18.544 19.000 -0.497 0.000 0.819 55 A HN 0.261 nan 8.150 nan 0.000 0.448 56 D N -0.849 119.553 120.400 0.003 0.000 2.347 56 D HA -0.033 4.614 4.640 0.011 0.000 0.215 56 D C 1.939 178.287 176.300 0.081 0.000 0.976 56 D CA 0.785 54.828 54.000 0.072 0.000 0.884 56 D CB -0.140 40.687 40.800 0.044 0.000 0.915 56 D HN 0.668 nan 8.370 nan 0.000 0.526 57 Q N -0.245 119.600 119.800 0.074 0.000 2.302 57 Q HA 0.095 4.441 4.340 0.011 0.000 0.202 57 Q C 0.084 176.172 176.000 0.147 0.000 0.936 57 Q CA 0.471 56.326 55.803 0.088 0.000 0.886 57 Q CB 1.266 30.036 28.738 0.053 0.000 0.986 57 Q HN 0.006 nan 8.270 nan 0.000 0.487 58 V N 1.407 121.459 119.914 0.230 0.000 2.376 58 V HA 0.222 4.348 4.120 0.011 0.000 0.287 58 V C -0.442 175.831 176.094 0.300 0.000 1.015 58 V CA -0.642 61.832 62.300 0.290 0.000 0.834 58 V CB 1.745 33.852 31.823 0.473 0.000 1.001 58 V HN 0.025 nan 8.190 nan 0.000 0.428 59 S N 3.323 119.144 115.700 0.201 0.000 2.531 59 S HA 0.468 4.945 4.470 0.011 0.000 0.279 59 S C 1.221 175.893 174.600 0.120 0.000 1.305 59 S CA 0.611 58.905 58.200 0.158 0.000 1.058 59 S CB 0.909 64.171 63.200 0.103 0.000 0.899 59 S HN 1.599 nan 8.310 nan 0.000 0.493 60 G N 2.418 111.257 108.800 0.065 0.000 2.136 60 G HA2 -0.198 3.769 3.960 0.011 0.000 0.242 60 G HA3 -0.198 3.769 3.960 0.011 0.000 0.242 60 G C 0.108 174.946 174.900 -0.104 0.000 0.989 60 G CA 0.044 45.130 45.100 -0.023 0.000 0.682 60 G HN 0.836 nan 8.290 nan 0.000 0.522 61 W N 0.625 121.785 121.300 -0.234 0.000 2.148 61 W HA 0.545 5.211 4.660 0.010 0.000 0.347 61 W C 0.333 176.614 176.519 -0.396 0.000 1.288 61 W CA -0.290 56.671 57.345 -0.640 0.000 1.252 61 W CB 0.105 28.874 29.460 -1.151 0.000 1.156 61 W HN 0.676 nan 8.180 nan 0.000 0.580 62 W N 2.601 123.530 121.300 -0.618 0.000 3.213 62 W HA 0.595 5.261 4.660 0.010 0.000 0.318 62 W C -2.154 174.269 176.519 -0.161 0.000 1.248 62 W CA -1.232 55.723 57.345 -0.649 0.000 1.187 62 W CB 1.095 30.256 29.460 -0.498 0.000 1.403 62 W HN 0.628 nan 8.180 nan 0.000 0.556 63 Q N 1.696 121.719 119.800 0.372 0.000 2.327 63 Q HA 0.443 4.789 4.340 0.011 0.000 0.265 63 Q C -1.717 174.534 176.000 0.419 0.000 0.993 63 Q CA -0.035 56.032 55.803 0.440 0.000 0.885 63 Q CB 2.719 31.731 28.738 0.456 0.000 1.379 63 Q HN 0.456 nan 8.270 nan 0.000 0.408 64 T N 4.227 119.047 114.554 0.443 0.000 2.881 64 T HA 0.565 4.922 4.350 0.011 0.000 0.290 64 T C -0.338 174.595 174.700 0.388 0.000 1.000 64 T CA -0.553 61.754 62.100 0.345 0.000 0.978 64 T CB 0.631 69.680 68.868 0.301 0.000 0.997 64 T HN 0.557 nan 8.240 nan 0.000 0.443 65 I N 1.296 122.044 120.570 0.297 0.000 2.498 65 I HA 0.870 5.046 4.170 0.011 0.000 0.301 65 I C -0.917 175.391 176.117 0.318 0.000 0.984 65 I CA -1.215 60.262 61.300 0.295 0.000 1.204 65 I CB 1.108 39.203 38.000 0.159 0.000 1.362 65 I HN 0.727 nan 8.210 nan 0.000 0.471 66 Y N 2.252 122.671 120.300 0.200 0.000 2.562 66 Y HA 0.626 5.182 4.550 0.010 0.000 0.345 66 Y C -1.227 174.749 175.900 0.127 0.000 1.045 66 Y CA -1.106 57.075 58.100 0.135 0.000 1.028 66 Y CB 1.247 39.755 38.460 0.079 0.000 1.297 66 Y HN 0.767 nan 8.280 nan 0.000 0.463 67 H N 3.421 122.568 119.070 0.129 0.000 3.108 67 H HA 0.400 4.964 4.556 0.013 0.000 0.329 67 H C -1.075 174.311 175.328 0.097 0.000 0.978 67 H CA -0.512 55.526 56.048 -0.016 0.000 1.413 67 H CB 1.356 31.050 29.762 -0.113 0.000 1.670 67 H HN 0.955 nan 8.280 nan 0.000 0.512 68 N N 2.352 120.955 118.700 -0.162 0.000 2.387 68 N HA -0.033 4.714 4.740 0.011 0.000 0.176 68 N C 0.217 175.597 175.510 -0.216 0.000 1.022 68 N CA 0.940 53.941 53.050 -0.082 0.000 0.883 68 N CB 0.648 39.132 38.487 -0.005 0.000 1.019 68 N HN 0.666 nan 8.380 nan 0.000 0.435 69 S N -1.142 114.248 115.700 -0.516 0.000 2.661 69 S HA 0.301 4.777 4.470 0.011 0.000 0.268 69 S C -0.686 173.619 174.600 -0.492 0.000 1.162 69 S CA -0.706 57.285 58.200 -0.349 0.000 0.817 69 S CB 1.123 64.267 63.200 -0.093 0.000 1.141 69 S HN -0.213 nan 8.310 nan 0.000 0.477 70 D N 1.423 121.814 120.400 -0.014 0.000 2.378 70 D HA 0.077 4.724 4.640 0.011 0.000 0.222 70 D C 1.315 177.664 176.300 0.082 0.000 0.980 70 D CA 1.423 55.522 54.000 0.164 0.000 0.907 70 D CB -0.102 40.926 40.800 0.382 0.000 0.899 70 D HN 0.600 nan 8.370 nan 0.000 0.527 71 S N -0.796 114.904 115.700 0.001 0.000 2.664 71 S HA 0.177 4.654 4.470 0.011 0.000 0.245 71 S C -0.133 174.443 174.600 -0.041 0.000 1.019 71 S CA -0.675 57.530 58.200 0.009 0.000 0.996 71 S CB 0.670 63.893 63.200 0.037 0.000 0.878 71 S HN -0.056 nan 8.310 nan 0.000 0.493 72 D N 1.506 121.833 120.400 -0.121 0.000 2.318 72 D HA 0.384 5.030 4.640 0.011 0.000 0.233 72 D C -0.534 175.671 176.300 -0.158 0.000 1.348 72 D CA -0.159 53.790 54.000 -0.085 0.000 0.983 72 D CB 0.698 41.477 40.800 -0.035 0.000 1.416 72 D HN 0.521 nan 8.370 nan 0.000 0.558 73 M N 1.175 120.638 119.600 -0.229 0.000 2.721 73 M HA 0.926 5.413 4.480 0.011 0.000 0.271 73 M C -0.570 175.227 176.300 -0.838 0.000 1.259 73 M CA -0.608 54.378 55.300 -0.524 0.000 0.835 73 M CB 2.050 34.372 32.600 -0.464 0.000 1.689 73 M HN 0.340 nan 8.290 nan 0.000 0.470 74 G N 0.215 108.225 108.800 -1.317 0.000 2.404 74 G HA2 0.498 4.465 3.960 0.011 0.000 0.253 74 G HA3 0.498 4.465 3.960 0.011 0.000 0.253 74 G C -2.893 171.630 174.900 -0.629 0.000 1.253 74 G CA -0.145 44.279 45.100 -1.128 0.000 0.917 74 G HN 1.527 nan 8.290 nan 0.000 0.480 75 W N -1.739 119.503 121.300 -0.097 0.000 3.059 75 W HA 0.736 5.401 4.660 0.008 0.000 0.329 75 W C -1.384 175.359 176.519 0.373 0.000 1.246 75 W CA -1.280 56.176 57.345 0.185 0.000 1.190 75 W CB 1.062 30.571 29.460 0.083 0.000 1.423 75 W HN 0.702 nan 8.180 nan 0.000 0.571 76 V N 1.495 121.796 119.914 0.646 0.000 2.686 76 V HA 0.690 4.817 4.120 0.011 0.000 0.306 76 V C -1.243 175.120 176.094 0.447 0.000 1.065 76 V CA -0.693 61.852 62.300 0.408 0.000 0.894 76 V CB 1.103 33.164 31.823 0.396 0.000 1.004 76 V HN 0.846 nan 8.190 nan 0.000 0.424 77 W N 2.988 124.243 121.300 -0.075 0.000 3.083 77 W HA 0.842 5.508 4.660 0.010 0.000 0.333 77 W C -1.215 174.760 176.519 -0.906 0.000 1.217 77 W CA -1.109 55.995 57.345 -0.403 0.000 1.170 77 W CB 1.693 31.170 29.460 0.029 0.000 1.437 77 W HN 0.541 nan 8.180 nan 0.000 0.557 78 N N 1.461 119.571 118.700 -0.984 0.000 2.549 78 N HA 0.336 5.083 4.740 0.011 0.000 0.290 78 N C -2.400 172.717 175.510 -0.655 0.000 1.122 78 N CA -0.478 52.009 53.050 -0.938 0.000 0.885 78 N CB 1.000 38.436 38.487 -1.751 0.000 1.455 78 N HN 0.631 nan 8.380 nan 0.000 0.521 79 W N 5.279 126.576 121.300 -0.006 0.000 2.319 79 W HA 0.379 5.045 4.660 0.010 0.000 0.288 79 W C -2.256 174.302 176.519 0.065 0.000 0.959 79 W CA -1.608 55.773 57.345 0.060 0.000 1.784 79 W CB 1.796 31.287 29.460 0.051 0.000 1.848 79 W HN 0.341 nan 8.180 nan 0.000 0.408 80 P HA 0.054 nan 4.420 nan 0.000 0.263 80 P C -0.119 177.287 177.300 0.176 0.000 1.601 80 P CA 0.751 63.939 63.100 0.146 0.000 1.161 80 P CB 1.076 32.827 31.700 0.084 0.000 1.730 81 S N 3.053 118.869 115.700 0.192 0.000 2.537 81 S HA 0.461 4.938 4.470 0.011 0.000 0.270 81 S C 0.010 174.695 174.600 0.142 0.000 1.142 81 S CA -0.694 57.607 58.200 0.168 0.000 0.870 81 S CB 0.738 64.056 63.200 0.197 0.000 1.112 81 S HN 0.275 nan 8.310 nan 0.000 0.466 82 N N 0.922 119.688 118.700 0.109 0.000 2.235 82 N HA 0.160 4.906 4.740 0.011 0.000 0.231 82 N C 0.164 175.721 175.510 0.078 0.000 1.177 82 N CA -0.106 53.000 53.050 0.093 0.000 0.874 82 N CB 0.518 39.050 38.487 0.073 0.000 1.097 82 N HN 0.609 nan 8.380 nan 0.000 0.518 83 T N -2.382 112.223 114.554 0.084 0.000 2.882 83 T HA 0.245 4.602 4.350 0.011 0.000 0.287 83 T C 1.107 175.862 174.700 0.092 0.000 1.014 83 T CA -0.278 61.865 62.100 0.071 0.000 1.049 83 T CB 1.339 70.244 68.868 0.062 0.000 1.001 83 T HN 0.194 nan 8.240 nan 0.000 0.525 84 S N -0.127 115.621 115.700 0.081 0.000 2.605 84 S HA 0.140 4.616 4.470 0.011 0.000 0.217 84 S C 0.917 175.651 174.600 0.224 0.000 0.958 84 S CA -0.234 58.029 58.200 0.106 0.000 0.919 84 S CB -1.101 62.114 63.200 0.026 0.000 0.780 84 S HN 1.073 nan 8.310 nan 0.000 0.507 85 T N 0.389 115.036 114.554 0.156 0.000 2.913 85 T HA 0.521 4.878 4.350 0.011 0.000 0.297 85 T C 0.152 174.868 174.700 0.028 0.000 1.029 85 T CA -0.698 61.470 62.100 0.114 0.000 1.104 85 T CB 1.003 69.885 68.868 0.023 0.000 0.964 85 T HN 0.056 nan 8.240 nan 0.000 0.532 86 V N 4.216 124.054 119.914 -0.127 0.000 2.521 86 V HA 0.139 4.265 4.120 0.011 0.000 0.286 86 V C 1.273 177.055 176.094 -0.520 0.000 1.034 86 V CA -0.353 61.582 62.300 -0.608 0.000 1.045 86 V CB 0.614 32.109 31.823 -0.547 0.000 0.974 86 V HN 0.874 nan 8.190 nan 0.000 0.480 87 K N 3.191 123.059 120.400 -0.887 0.000 2.284 87 K HA 0.458 4.785 4.320 0.011 0.000 0.198 87 K C 0.432 176.200 176.600 -1.388 0.000 1.048 87 K CA 0.884 56.467 56.287 -1.173 0.000 0.987 87 K CB 0.544 31.933 32.500 -1.852 0.000 0.800 87 K HN 0.778 nan 8.250 nan 0.000 0.486 88 A N 0.237 122.175 122.820 -1.471 0.000 2.599 88 A HA 0.495 4.821 4.320 0.011 0.000 0.294 88 A C -2.080 174.662 177.584 -1.404 0.000 1.055 88 A CA -0.672 50.483 52.037 -1.470 0.000 0.683 88 A CB 0.752 19.146 19.000 -1.011 0.000 1.278 88 A HN 0.156 nan 8.150 nan 0.000 0.412 89 Y N 2.147 121.547 120.300 -1.500 0.000 2.490 89 Y HA 0.445 5.002 4.550 0.012 0.000 0.346 89 Y C -2.727 172.608 175.900 -0.941 0.000 1.023 89 Y CA -2.598 54.846 58.100 -1.094 0.000 1.142 89 Y CB 1.239 39.168 38.460 -0.884 0.000 1.126 89 Y HN 0.447 nan 8.280 nan 0.000 0.647 90 P HA 0.108 nan 4.420 nan 0.000 0.264 90 P C -0.582 175.522 177.300 -1.993 0.000 1.193 90 P CA 0.841 62.994 63.100 -1.578 0.000 0.763 90 P CB 1.192 31.791 31.700 -1.836 0.000 0.810 91 S N 2.357 117.113 115.700 -1.573 0.000 2.570 91 S HA 0.603 5.080 4.470 0.011 0.000 0.270 91 S C -0.573 173.647 174.600 -0.633 0.000 1.149 91 S CA -0.979 56.518 58.200 -1.171 0.000 0.837 91 S CB 0.826 63.395 63.200 -1.051 0.000 1.124 91 S HN 0.242 nan 8.310 nan 0.000 0.465 92 I N 1.726 122.048 120.570 -0.413 0.000 2.365 92 I HA 0.497 4.674 4.170 0.011 0.000 0.291 92 I C -0.758 175.160 176.117 -0.330 0.000 1.004 92 I CA -0.926 60.140 61.300 -0.390 0.000 1.311 92 I CB 1.541 39.045 38.000 -0.827 0.000 1.401 92 I HN 0.409 nan 8.210 nan 0.000 0.491 93 V N 4.860 124.552 119.914 -0.370 0.000 2.513 93 V HA 0.388 4.515 4.120 0.011 0.000 0.299 93 V C -0.119 175.952 176.094 -0.037 0.000 1.035 93 V CA -0.443 61.676 62.300 -0.302 0.000 0.889 93 V CB 1.863 33.195 31.823 -0.818 0.000 0.988 93 V HN 0.763 nan 8.190 nan 0.000 0.440 94 S N 2.703 118.572 115.700 0.281 0.000 2.552 94 S HA 0.800 5.276 4.470 0.011 0.000 0.314 94 S C 0.244 175.086 174.600 0.405 0.000 1.099 94 S CA 0.622 59.121 58.200 0.499 0.000 1.070 94 S CB 0.874 64.570 63.200 0.826 0.000 0.998 94 S HN 1.777 nan 8.310 nan 0.000 0.474 95 G N 4.797 113.881 108.800 0.473 0.000 2.601 95 G HA2 -0.222 3.744 3.960 0.011 0.000 0.224 95 G HA3 -0.222 3.744 3.960 0.011 0.000 0.224 95 G C -0.633 174.532 174.900 0.443 0.000 1.171 95 G CA -0.130 45.309 45.100 0.564 0.000 1.009 95 G HN 0.985 nan 8.290 nan 0.000 0.589 96 W N 1.956 123.352 121.300 0.160 0.000 2.381 96 W HA 0.777 5.443 4.660 0.010 0.000 0.329 96 W C -0.162 176.376 176.519 0.032 0.000 1.157 96 W CA -0.206 57.094 57.345 -0.074 0.000 1.240 96 W CB 0.960 30.192 29.460 -0.379 0.000 1.199 96 W HN 0.813 nan 8.180 nan 0.000 0.579 97 H N 6.043 124.587 119.070 -0.877 0.000 2.895 97 H HA 0.119 4.682 4.556 0.011 0.000 0.282 97 H C -0.699 173.942 175.328 -1.145 0.000 1.338 97 H CA -0.892 54.534 56.048 -1.036 0.000 1.595 97 H CB -0.346 29.260 29.762 -0.261 0.000 1.771 97 H HN 0.681 nan 8.280 nan 0.000 0.573 98 W N 3.510 123.289 121.300 -2.535 0.000 6.719 98 W HA -0.251 4.415 4.660 0.010 0.000 0.406 98 W C -0.563 175.622 176.519 -0.557 0.000 1.551 98 W CA 1.588 58.262 57.345 -1.118 0.000 1.103 98 W CB -2.056 27.035 29.460 -0.616 0.000 2.735 98 W HN 0.585 nan 8.180 nan 0.000 1.586 99 T N -2.865 111.316 114.554 -0.622 0.000 2.924 99 T HA 0.479 4.836 4.350 0.011 0.000 0.291 99 T C -0.309 174.408 174.700 0.028 0.000 1.045 99 T CA -0.975 61.016 62.100 -0.181 0.000 1.015 99 T CB 2.676 71.419 68.868 -0.207 0.000 1.103 99 T HN -0.017 nan 8.240 nan 0.000 0.496 100 E N 0.824 121.097 120.200 0.122 0.000 1.944 100 E HA 0.480 4.837 4.350 0.011 0.000 0.272 100 E C 0.894 177.516 176.600 0.037 0.000 1.195 100 E CA 1.325 57.801 56.400 0.127 0.000 0.926 100 E CB -0.889 28.907 29.700 0.160 0.000 1.051 100 E HN 1.195 nan 8.360 nan 0.000 0.404 101 G N 2.958 111.720 108.800 -0.064 0.000 2.545 101 G HA2 -0.219 3.748 3.960 0.011 0.000 0.216 101 G HA3 -0.219 3.748 3.960 0.011 0.000 0.216 101 G C -1.295 173.426 174.900 -0.298 0.000 1.314 101 G CA -0.282 44.710 45.100 -0.179 0.000 0.906 101 G HN 0.386 nan 8.290 nan 0.000 0.563 102 Y N 0.025 120.454 120.300 0.215 0.000 2.492 102 Y HA 0.601 5.156 4.550 0.009 0.000 0.346 102 Y C 1.039 177.079 175.900 0.232 0.000 0.997 102 Y CA -0.216 58.043 58.100 0.265 0.000 1.025 102 Y CB 1.816 40.435 38.460 0.265 0.000 1.263 102 Y HN 0.995 nan 8.280 nan 0.000 0.454 103 T N -0.326 114.477 114.554 0.415 0.000 2.946 103 T HA 0.386 4.742 4.350 0.011 0.000 0.312 103 T C 0.524 175.369 174.700 0.242 0.000 1.066 103 T CA -0.453 61.848 62.100 0.334 0.000 1.138 103 T CB 0.493 69.572 68.868 0.352 0.000 1.014 103 T HN 0.895 nan 8.240 nan 0.000 0.544 104 A N 2.326 125.240 122.820 0.158 0.000 2.520 104 A HA 0.519 4.845 4.320 0.011 0.000 0.245 104 A C 1.733 179.339 177.584 0.035 0.000 1.072 104 A CA 0.048 52.135 52.037 0.084 0.000 0.761 104 A CB -1.232 17.794 19.000 0.043 0.000 1.004 104 A HN 2.411 nan 8.150 nan 0.000 0.499 105 G N 1.669 110.480 108.800 0.018 0.000 2.155 105 G HA2 -0.304 3.662 3.960 0.011 0.000 0.257 105 G HA3 -0.304 3.662 3.960 0.011 0.000 0.257 105 G C 1.260 176.130 174.900 -0.050 0.000 0.983 105 G CA 1.393 46.476 45.100 -0.029 0.000 0.676 105 G HN 2.071 nan 8.290 nan 0.000 0.528 106 S N -0.779 114.931 115.700 0.018 0.000 2.402 106 S HA 0.289 4.766 4.470 0.011 0.000 0.229 106 S C 2.547 177.024 174.600 -0.205 0.000 1.021 106 S CA 1.726 59.958 58.200 0.054 0.000 0.974 106 S CB -0.269 63.159 63.200 0.381 0.000 0.800 106 S HN 2.425 nan 8.310 nan 0.000 0.484 107 G N -0.017 108.659 108.800 -0.206 0.000 2.176 107 G HA2 -0.208 3.759 3.960 0.011 0.000 0.253 107 G HA3 -0.208 3.759 3.960 0.011 0.000 0.253 107 G C -0.126 174.482 174.900 -0.486 0.000 0.979 107 G CA 0.186 45.074 45.100 -0.353 0.000 0.641 107 G HN 0.500 nan 8.290 nan 0.000 0.530 108 F N 2.233 122.183 119.950 0.001 0.000 2.397 108 F HA 0.632 5.165 4.527 0.010 0.000 0.331 108 F C -1.203 174.301 175.800 -0.493 0.000 1.090 108 F CA -2.509 55.441 58.000 -0.082 0.000 1.065 108 F CB 1.397 40.481 39.000 0.139 0.000 1.184 108 F HN -0.112 nan 8.300 nan 0.000 0.499 109 P HA 0.230 nan 4.420 nan 0.000 0.278 109 P C -0.867 176.504 177.300 0.118 0.000 1.258 109 P CA -0.380 62.664 63.100 -0.093 0.000 0.811 109 P CB 1.841 33.356 31.700 -0.308 0.000 1.063 110 T N 0.194 114.931 114.554 0.306 0.000 2.928 110 T HA 0.309 4.665 4.350 0.011 0.000 0.296 110 T C -0.551 174.241 174.700 0.154 0.000 1.000 110 T CA -0.720 61.500 62.100 0.199 0.000 0.989 110 T CB 0.797 69.713 68.868 0.081 0.000 1.005 110 T HN 0.337 nan 8.240 nan 0.000 0.442 111 R N 4.423 124.904 120.500 -0.032 0.000 2.438 111 R HA 0.362 4.709 4.340 0.011 0.000 0.287 111 R C 1.563 177.745 176.300 -0.197 0.000 1.077 111 R CA -0.374 55.476 56.100 -0.417 0.000 1.034 111 R CB 0.491 30.428 30.300 -0.606 0.000 0.993 111 R HN 0.715 nan 8.270 nan 0.000 0.459 112 L N 2.061 123.171 121.223 -0.187 0.000 2.042 112 L HA -0.246 4.101 4.340 0.011 0.000 0.210 112 L C 2.330 179.147 176.870 -0.089 0.000 1.076 112 L CA 1.841 56.627 54.840 -0.090 0.000 0.749 112 L CB -0.499 41.520 42.059 -0.067 0.000 0.893 112 L HN 0.762 nan 8.230 nan 0.000 0.432 113 S N -1.322 114.307 115.700 -0.120 0.000 2.465 113 S HA -0.178 4.298 4.470 0.011 0.000 0.241 113 S C 1.355 175.912 174.600 -0.071 0.000 1.000 113 S CA 1.253 59.400 58.200 -0.089 0.000 0.964 113 S CB -0.392 62.752 63.200 -0.093 0.000 0.763 113 S HN 0.401 nan 8.310 nan 0.000 0.512 114 D N 0.966 121.320 120.400 -0.076 0.000 2.347 114 D HA 0.033 4.679 4.640 0.011 0.000 0.213 114 D C 0.546 176.824 176.300 -0.037 0.000 0.985 114 D CA 0.448 54.418 54.000 -0.050 0.000 0.879 114 D CB -0.220 40.554 40.800 -0.043 0.000 0.919 114 D HN 0.252 nan 8.370 nan 0.000 0.526 115 Q N -0.024 119.754 119.800 -0.036 0.000 2.494 115 Q HA -0.165 4.181 4.340 0.011 0.000 0.272 115 Q C -0.409 175.580 176.000 -0.020 0.000 1.145 115 Q CA 0.714 56.501 55.803 -0.026 0.000 0.943 115 Q CB -1.320 27.401 28.738 -0.028 0.000 1.338 115 Q HN 0.326 nan 8.270 nan 0.000 0.492 116 K N 1.502 121.891 120.400 -0.018 0.000 2.436 116 K HA 0.161 4.488 4.320 0.011 0.000 0.275 116 K C 0.651 177.244 176.600 -0.011 0.000 0.999 116 K CA -0.188 56.086 56.287 -0.021 0.000 0.980 116 K CB 0.344 32.824 32.500 -0.032 0.000 0.919 116 K HN 0.135 nan 8.250 nan 0.000 0.484 117 N N 2.198 120.889 118.700 -0.016 0.000 2.513 117 N HA 0.137 4.883 4.740 0.011 0.000 0.268 117 N C -0.017 175.487 175.510 -0.010 0.000 1.180 117 N CA 0.094 53.139 53.050 -0.008 0.000 0.948 117 N CB 0.723 39.204 38.487 -0.011 0.000 1.083 117 N HN 0.356 nan 8.380 nan 0.000 0.455 118 I N 1.994 122.571 120.570 0.011 0.000 2.595 118 I HA 0.184 4.361 4.170 0.011 0.000 0.275 118 I C -0.530 175.591 176.117 0.007 0.000 1.092 118 I CA -0.520 60.795 61.300 0.025 0.000 1.145 118 I CB 0.342 38.405 38.000 0.105 0.000 1.276 118 I HN 0.214 nan 8.210 nan 0.000 0.497 119 N N 3.619 122.310 118.700 -0.014 0.000 2.434 119 N HA 0.434 5.181 4.740 0.011 0.000 0.272 119 N C -0.570 174.902 175.510 -0.062 0.000 1.040 119 N CA -0.119 52.915 53.050 -0.028 0.000 0.956 119 N CB 1.336 39.812 38.487 -0.018 0.000 1.108 119 N HN 0.362 nan 8.380 nan 0.000 0.481 120 T N 1.156 115.658 114.554 -0.088 0.000 2.912 120 T HA 0.511 4.868 4.350 0.011 0.000 0.288 120 T C -0.365 174.293 174.700 -0.069 0.000 1.030 120 T CA -0.865 61.153 62.100 -0.136 0.000 1.020 120 T CB 1.650 70.428 68.868 -0.149 0.000 1.056 120 T HN 0.248 nan 8.240 nan 0.000 0.480 121 K N 0.936 121.270 120.400 -0.111 0.000 2.468 121 K HA 0.746 5.072 4.320 0.011 0.000 0.252 121 K C -1.746 174.875 176.600 0.036 0.000 0.932 121 K CA -0.836 55.450 56.287 -0.002 0.000 0.794 121 K CB 2.828 35.321 32.500 -0.012 0.000 1.241 121 K HN 0.367 nan 8.250 nan 0.000 0.428 122 V N 1.517 121.497 119.914 0.110 0.000 2.808 122 V HA 0.537 4.664 4.120 0.011 0.000 0.308 122 V C -1.612 174.532 176.094 0.082 0.000 1.099 122 V CA -0.316 62.019 62.300 0.058 0.000 0.920 122 V CB 2.364 34.025 31.823 -0.269 0.000 1.014 122 V HN 0.800 nan 8.190 nan 0.000 0.425 123 S N 5.754 121.506 115.700 0.086 0.000 2.557 123 S HA 0.880 5.356 4.470 0.011 0.000 0.291 123 S C -1.506 173.166 174.600 0.119 0.000 1.116 123 S CA -0.495 57.754 58.200 0.081 0.000 0.992 123 S CB 1.590 64.816 63.200 0.043 0.000 1.028 123 S HN 1.004 nan 8.310 nan 0.000 0.484 124 Y N -0.644 119.643 120.300 -0.021 0.000 2.670 124 Y HA 0.852 5.408 4.550 0.011 0.000 0.334 124 Y C -0.893 175.021 175.900 0.023 0.000 1.185 124 Y CA -1.043 57.046 58.100 -0.018 0.000 1.053 124 Y CB 1.175 39.639 38.460 0.006 0.000 1.298 124 Y HN 0.505 nan 8.280 nan 0.000 0.459 125 S N 1.639 117.357 115.700 0.031 0.000 2.668 125 S HA 0.665 5.142 4.470 0.011 0.000 0.277 125 S C -1.591 173.088 174.600 0.131 0.000 1.170 125 S CA -0.566 57.615 58.200 -0.032 0.000 0.994 125 S CB 0.420 63.592 63.200 -0.046 0.000 1.051 125 S HN 0.684 nan 8.310 nan 0.000 0.484 126 I N 3.360 124.048 120.570 0.197 0.000 2.385 126 I HA 0.430 4.607 4.170 0.011 0.000 0.294 126 I C 0.187 176.341 176.117 0.062 0.000 0.988 126 I CA -0.404 60.992 61.300 0.159 0.000 1.265 126 I CB 1.924 40.089 38.000 0.274 0.000 1.388 126 I HN 0.545 nan 8.210 nan 0.000 0.480 127 S N 5.376 121.049 115.700 -0.044 0.000 2.669 127 S HA 0.854 5.330 4.470 0.011 0.000 0.315 127 S C -0.734 173.759 174.600 -0.178 0.000 1.106 127 S CA -0.300 57.861 58.200 -0.065 0.000 1.107 127 S CB 0.673 63.830 63.200 -0.071 0.000 0.990 127 S HN 0.764 nan 8.310 nan 0.000 0.471 128 A N 4.162 126.927 122.820 -0.091 0.000 2.610 128 A HA 0.751 5.078 4.320 0.011 0.000 0.291 128 A C -0.940 176.716 177.584 0.119 0.000 1.086 128 A CA -1.024 50.932 52.037 -0.135 0.000 0.677 128 A CB 1.057 19.851 19.000 -0.344 0.000 1.278 128 A HN 0.818 nan 8.150 nan 0.000 0.414 129 N N -0.411 118.376 118.700 0.145 0.000 2.741 129 N HA 0.830 5.577 4.740 0.011 0.000 0.310 129 N C 0.698 176.441 175.510 0.388 0.000 1.295 129 N CA 0.330 53.527 53.050 0.245 0.000 0.893 129 N CB 0.523 39.091 38.487 0.136 0.000 1.247 129 N HN 2.248 nan 8.380 nan 0.000 0.596 130 G N -1.305 107.675 108.800 0.300 0.000 2.498 130 G HA2 -0.102 3.865 3.960 0.011 0.000 0.245 130 G HA3 -0.102 3.865 3.960 0.011 0.000 0.245 130 G C -1.155 173.915 174.900 0.283 0.000 1.204 130 G CA 0.160 45.438 45.100 0.296 0.000 0.933 130 G HN 0.941 nan 8.290 nan 0.000 0.574 131 T N 1.237 115.989 114.554 0.330 0.000 2.890 131 T HA 0.712 5.068 4.350 0.011 0.000 0.295 131 T C -0.741 174.199 174.700 0.400 0.000 0.993 131 T CA 0.490 62.692 62.100 0.169 0.000 0.979 131 T CB 1.153 70.063 68.868 0.069 0.000 0.967 131 T HN 1.452 nan 8.240 nan 0.000 0.441 132 Y N 1.092 121.544 120.300 0.253 0.000 2.750 132 Y HA 0.771 5.327 4.550 0.011 0.000 0.335 132 Y C -1.095 174.895 175.900 0.150 0.000 1.252 132 Y CA -1.530 56.702 58.100 0.219 0.000 1.064 132 Y CB 0.861 39.380 38.460 0.098 0.000 1.321 132 Y HN 0.586 nan 8.280 nan 0.000 0.451 133 N N 0.793 119.608 118.700 0.192 0.000 0.000 133 N HA 0.840 5.586 4.740 0.011 0.000 0.000 133 N C -1.953 173.553 175.510 -0.006 0.000 0.000 133 N CA -0.610 52.460 53.050 0.033 0.000 0.000 133 N CB 1.804 40.046 38.487 -0.408 0.000 0.000 133 N HN 1.183 nan 8.380 nan 0.000 0.000 134 A N -0.917 121.861 122.820 -0.069 0.000 2.375 134 A HA 0.902 5.229 4.320 0.011 0.000 0.295 134 A C -1.302 176.110 177.584 -0.288 0.000 1.066 134 A CA -0.273 51.585 52.037 -0.298 0.000 0.722 134 A CB 0.641 19.474 19.000 -0.278 0.000 1.206 134 A HN 1.210 nan 8.150 nan 0.000 0.435 135 A N 1.696 124.194 122.820 -0.537 0.000 2.547 135 A HA 0.685 5.012 4.320 0.011 0.000 0.297 135 A C -1.330 176.138 177.584 -0.193 0.000 1.056 135 A CA -0.537 51.352 52.037 -0.247 0.000 0.688 135 A CB 0.582 19.317 19.000 -0.443 0.000 1.282 135 A HN 0.766 nan 8.150 nan 0.000 0.400 136 Y N 1.010 121.410 120.300 0.167 0.000 2.480 136 Y HA 0.352 4.908 4.550 0.010 0.000 0.338 136 Y C 0.478 176.395 175.900 0.030 0.000 1.220 136 Y CA 1.171 59.393 58.100 0.202 0.000 1.430 136 Y CB 0.741 39.292 38.460 0.152 0.000 1.311 136 Y HN 0.636 nan 8.280 nan 0.000 0.575 137 D N 2.696 123.221 120.400 0.208 0.000 2.696 137 D HA 0.422 5.068 4.640 0.011 0.000 0.251 137 D C -1.510 174.708 176.300 -0.136 0.000 1.188 137 D CA -0.412 53.535 54.000 -0.089 0.000 0.876 137 D CB 0.979 41.747 40.800 -0.053 0.000 1.334 137 D HN 0.322 nan 8.370 nan 0.000 0.540 138 I N 3.189 123.562 120.570 -0.329 0.000 2.418 138 I HA 0.441 4.617 4.170 0.011 0.000 0.287 138 I C -0.820 175.069 176.117 -0.381 0.000 1.008 138 I CA -0.520 60.655 61.300 -0.208 0.000 1.104 138 I CB 1.438 39.398 38.000 -0.067 0.000 1.264 138 I HN 0.186 nan 8.210 nan 0.000 0.438 139 W N 6.829 128.137 121.300 0.013 0.000 2.520 139 W HA 0.743 5.409 4.660 0.010 0.000 0.323 139 W C -1.009 175.426 176.519 -0.141 0.000 1.062 139 W CA -0.657 56.624 57.345 -0.106 0.000 1.215 139 W CB 1.245 30.673 29.460 -0.053 0.000 1.340 139 W HN 0.146 nan 8.180 nan 0.000 0.516 140 L N 2.942 124.168 121.223 0.005 0.000 2.354 140 L HA 0.579 4.926 4.340 0.011 0.000 0.264 140 L C -0.521 176.183 176.870 -0.277 0.000 1.008 140 L CA -0.835 53.992 54.840 -0.021 0.000 0.819 140 L CB 1.697 43.795 42.059 0.066 0.000 1.339 140 L HN 0.418 nan 8.230 nan 0.000 0.420 141 H N -0.464 118.575 119.070 -0.051 0.000 2.946 141 H HA 0.423 4.986 4.556 0.011 0.000 0.365 141 H C 0.135 175.501 175.328 0.063 0.000 1.197 141 H CA -0.715 55.278 56.048 -0.092 0.000 1.131 141 H CB 1.322 30.921 29.762 -0.271 0.000 1.849 141 H HN 0.410 nan 8.280 nan 0.000 0.555 142 N N -0.342 118.468 118.700 0.183 0.000 2.270 142 N HA -0.075 4.671 4.740 0.011 0.000 0.181 142 N C 0.541 176.172 175.510 0.202 0.000 1.016 142 N CA 0.779 53.944 53.050 0.193 0.000 0.870 142 N CB 0.214 38.770 38.487 0.115 0.000 0.979 142 N HN 0.470 nan 8.380 nan 0.000 0.431 143 T N 1.150 115.734 114.554 0.049 0.000 2.913 143 T HA 0.125 4.481 4.350 0.011 0.000 0.287 143 T C 0.860 175.329 174.700 -0.386 0.000 1.008 143 T CA -0.650 61.368 62.100 -0.136 0.000 1.067 143 T CB 0.527 69.289 68.868 -0.176 0.000 0.996 143 T HN 0.246 nan 8.240 nan 0.000 0.513 144 N N 2.482 120.797 118.700 -0.641 0.000 2.235 144 N HA 0.110 4.857 4.740 0.011 0.000 0.209 144 N C -0.205 175.136 175.510 -0.283 0.000 1.122 144 N CA -0.169 52.401 53.050 -0.800 0.000 0.845 144 N CB 0.184 37.923 38.487 -1.246 0.000 1.004 144 N HN 0.539 nan 8.380 nan 0.000 0.499 145 K N 0.627 120.918 120.400 -0.181 0.000 3.206 145 K HA 0.378 4.705 4.320 0.011 0.000 0.180 145 K C -0.794 175.706 176.600 -0.165 0.000 1.088 145 K CA -0.454 55.805 56.287 -0.047 0.000 0.872 145 K CB 1.304 33.769 32.500 -0.057 0.000 0.976 145 K HN 0.194 nan 8.250 nan 0.000 0.564 146 A N 1.043 123.670 122.820 -0.323 0.000 2.511 146 A HA 0.238 4.564 4.320 0.011 0.000 0.242 146 A C 0.156 177.521 177.584 -0.365 0.000 1.069 146 A CA 0.353 51.959 52.037 -0.720 0.000 0.763 146 A CB 0.324 18.343 19.000 -1.635 0.000 1.001 146 A HN 0.366 nan 8.150 nan 0.000 0.498 147 S N 1.354 116.904 115.700 -0.249 0.000 2.745 147 S HA 0.431 4.907 4.470 0.011 0.000 0.292 147 S C 1.216 175.846 174.600 0.050 0.000 1.133 147 S CA -0.193 57.955 58.200 -0.087 0.000 0.998 147 S CB 0.597 63.663 63.200 -0.222 0.000 1.087 147 S HN 0.944 nan 8.310 nan 0.000 0.551 148 W N 1.723 123.063 121.300 0.067 0.000 2.421 148 W HA -0.067 4.600 4.660 0.010 0.000 0.270 148 W C -0.123 176.488 176.519 0.153 0.000 1.233 148 W CA 1.516 58.892 57.345 0.053 0.000 1.226 148 W CB -0.698 28.766 29.460 0.007 0.000 1.121 148 W HN 0.699 nan 8.180 nan 0.000 0.579 149 D N 0.329 120.266 120.400 -0.772 0.000 2.462 149 D HA 0.075 4.722 4.640 0.011 0.000 0.221 149 D C -0.308 175.847 176.300 -0.242 0.000 1.173 149 D CA -0.298 53.371 54.000 -0.551 0.000 0.831 149 D CB -0.415 39.681 40.800 -1.175 0.000 1.001 149 D HN -0.218 nan 8.370 nan 0.000 0.499 150 S N 0.940 116.529 115.700 -0.185 0.000 2.423 150 S HA 0.488 4.965 4.470 0.011 0.000 0.302 150 S C 0.502 175.070 174.600 -0.053 0.000 1.143 150 S CA -0.616 57.490 58.200 -0.158 0.000 1.080 150 S CB 0.256 63.240 63.200 -0.360 0.000 1.081 150 S HN 0.508 nan 8.310 nan 0.000 0.522 151 A N 6.254 129.098 122.820 0.040 0.000 2.548 151 A HA 0.323 4.649 4.320 0.011 0.000 0.247 151 A C -2.105 175.394 177.584 -0.143 0.000 1.067 151 A CA -0.924 51.175 52.037 0.103 0.000 0.757 151 A CB -0.425 18.738 19.000 0.273 0.000 0.996 151 A HN 0.414 nan 8.150 nan 0.000 0.504 152 P HA 0.066 nan 4.420 nan 0.000 0.269 152 P C 1.165 178.316 177.300 -0.248 0.000 1.217 152 P CA 0.508 63.052 63.100 -0.928 0.000 0.783 152 P CB 0.482 31.664 31.700 -0.865 0.000 0.898 153 T N -2.786 111.638 114.554 -0.216 0.000 3.035 153 T HA 0.114 4.471 4.350 0.011 0.000 0.259 153 T C -0.100 174.704 174.700 0.174 0.000 1.078 153 T CA 0.531 62.668 62.100 0.062 0.000 1.132 153 T CB -0.341 68.566 68.868 0.064 0.000 0.900 153 T HN 0.346 nan 8.240 nan 0.000 0.480 154 D N -0.188 120.272 120.400 0.100 0.000 2.753 154 D HA 0.470 5.117 4.640 0.011 0.000 0.224 154 D C -1.384 174.958 176.300 0.070 0.000 1.213 154 D CA -0.642 53.476 54.000 0.197 0.000 0.833 154 D CB 1.924 42.927 40.800 0.338 0.000 1.607 154 D HN 0.212 nan 8.370 nan 0.000 0.463 155 Q N 1.511 121.347 119.800 0.059 0.000 2.340 155 Q HA 0.636 4.983 4.340 0.011 0.000 0.268 155 Q C -1.540 174.459 176.000 -0.002 0.000 1.031 155 Q CA -0.706 54.947 55.803 -0.250 0.000 0.804 155 Q CB 1.560 30.061 28.738 -0.397 0.000 1.286 155 Q HN 0.516 nan 8.270 nan 0.000 0.448 156 I N 4.001 124.540 120.570 -0.051 0.000 2.406 156 I HA 0.386 4.562 4.170 0.011 0.000 0.290 156 I C -0.462 175.688 176.117 0.055 0.000 0.999 156 I CA -0.570 60.834 61.300 0.172 0.000 1.124 156 I CB 1.760 39.900 38.000 0.233 0.000 1.289 156 I HN 0.553 nan 8.210 nan 0.000 0.441 157 M N 6.885 126.611 119.600 0.211 0.000 2.364 157 M HA 0.552 5.038 4.480 0.011 0.000 0.334 157 M C -0.838 175.712 176.300 0.417 0.000 1.107 157 M CA -0.434 55.016 55.300 0.250 0.000 0.988 157 M CB 2.257 35.062 32.600 0.341 0.000 1.673 157 M HN 0.405 nan 8.290 nan 0.000 0.441 158 I N 2.614 123.370 120.570 0.311 0.000 2.437 158 I HA 0.252 4.428 4.170 0.011 0.000 0.279 158 I C -1.392 175.043 176.117 0.530 0.000 1.028 158 I CA -0.523 60.919 61.300 0.236 0.000 1.142 158 I CB 0.739 38.519 38.000 -0.367 0.000 1.266 158 I HN 0.602 nan 8.210 nan 0.000 0.461 159 W N 6.724 128.222 121.300 0.330 0.000 2.345 159 W HA 0.340 5.008 4.660 0.012 0.000 0.308 159 W C 0.783 177.586 176.519 0.474 0.000 1.273 159 W CA -0.691 56.858 57.345 0.340 0.000 1.243 159 W CB 0.281 29.905 29.460 0.275 0.000 1.260 159 W HN 0.455 nan 8.180 nan 0.000 0.509 160 L N 2.461 124.061 121.223 0.628 0.000 2.477 160 L HA 0.122 4.468 4.340 0.011 0.000 0.220 160 L C 0.802 177.988 176.870 0.527 0.000 1.106 160 L CA 0.439 55.632 54.840 0.589 0.000 0.851 160 L CB -0.217 42.226 42.059 0.640 0.000 0.994 160 L HN 0.399 nan 8.230 nan 0.000 0.462 161 N N 0.530 119.521 118.700 0.486 0.000 2.336 161 N HA 0.151 4.897 4.740 0.011 0.000 0.290 161 N C -1.835 173.923 175.510 0.412 0.000 1.058 161 N CA -0.267 53.039 53.050 0.426 0.000 0.865 161 N CB 2.026 40.798 38.487 0.474 0.000 1.581 161 N HN -0.152 nan 8.380 nan 0.000 0.480 162 N N 1.614 120.526 118.700 0.354 0.000 2.442 162 N HA 0.385 5.132 4.740 0.011 0.000 0.274 162 N C -1.723 173.837 175.510 0.084 0.000 1.002 162 N CA -0.066 53.186 53.050 0.337 0.000 0.910 162 N CB 1.099 39.805 38.487 0.366 0.000 1.244 162 N HN 0.324 nan 8.380 nan 0.000 0.492 163 T N 3.480 117.962 114.554 -0.121 0.000 3.060 163 T HA 0.236 4.593 4.350 0.011 0.000 0.367 163 T C 0.423 174.965 174.700 -0.262 0.000 1.229 163 T CA -0.363 61.537 62.100 -0.334 0.000 1.104 163 T CB -0.254 68.050 68.868 -0.939 0.000 1.083 163 T HN 0.691 nan 8.240 nan 0.000 0.524 164 N N 1.350 119.972 118.700 -0.131 0.000 2.828 164 N HA -0.201 4.546 4.740 0.011 0.000 0.248 164 N C -0.053 175.354 175.510 -0.171 0.000 1.044 164 N CA 1.174 54.153 53.050 -0.119 0.000 0.851 164 N CB -1.007 37.419 38.487 -0.101 0.000 1.136 164 N HN 0.811 nan 8.380 nan 0.000 0.572 165 A N -1.248 121.486 122.820 -0.142 0.000 2.468 165 A HA 0.984 5.311 4.320 0.011 0.000 0.277 165 A C 0.607 178.149 177.584 -0.070 0.000 1.203 165 A CA 0.084 51.983 52.037 -0.231 0.000 0.932 165 A CB 1.420 20.265 19.000 -0.260 0.000 1.438 165 A HN 0.874 nan 8.150 nan 0.000 0.468 166 G N -0.794 107.989 108.800 -0.028 0.000 2.667 166 G HA2 0.590 4.557 3.960 0.011 0.000 0.294 166 G HA3 0.590 4.557 3.960 0.011 0.000 0.294 166 G C -3.269 171.577 174.900 -0.090 0.000 1.467 166 G CA -0.625 44.373 45.100 -0.170 0.000 0.852 166 G HN 0.657 nan 8.290 nan 0.000 0.521 167 P HA 0.589 nan 4.420 nan 0.000 0.278 167 P C 0.047 177.266 177.300 -0.134 0.000 1.258 167 P CA -0.214 62.735 63.100 -0.251 0.000 0.811 167 P CB 1.515 32.757 31.700 -0.763 0.000 1.063 168 A N 0.461 123.277 122.820 -0.005 0.000 2.407 168 A HA 0.595 4.921 4.320 0.011 0.000 0.248 168 A C 0.800 178.377 177.584 -0.012 0.000 1.082 168 A CA 0.691 52.726 52.037 -0.004 0.000 0.785 168 A CB -0.952 18.057 19.000 0.015 0.000 1.020 168 A HN 1.008 nan 8.150 nan 0.000 0.489 169 G N 0.308 109.112 108.800 0.006 0.000 2.610 169 G HA2 0.130 4.096 3.960 0.011 0.000 0.304 169 G HA3 0.130 4.096 3.960 0.011 0.000 0.304 169 G C -0.210 174.757 174.900 0.112 0.000 1.309 169 G CA -0.241 44.877 45.100 0.031 0.000 0.906 169 G HN 1.453 nan 8.290 nan 0.000 0.521 170 S N -0.547 115.216 115.700 0.104 0.000 2.489 170 S HA 0.563 5.040 4.470 0.011 0.000 0.291 170 S C -0.268 174.431 174.600 0.164 0.000 1.151 170 S CA -0.333 57.951 58.200 0.140 0.000 1.082 170 S CB 1.444 64.673 63.200 0.048 0.000 1.019 170 S HN 0.965 nan 8.310 nan 0.000 0.492 171 Y N 3.055 123.368 120.300 0.023 0.000 2.610 171 Y HA 0.111 4.668 4.550 0.011 0.000 0.332 171 Y C 0.769 176.573 175.900 -0.159 0.000 1.201 171 Y CA 0.488 58.399 58.100 -0.315 0.000 1.465 171 Y CB 0.277 38.565 38.460 -0.287 0.000 1.283 171 Y HN 0.407 nan 8.280 nan 0.000 0.563 172 V N 4.065 123.488 119.914 -0.820 0.000 2.840 172 V HA 0.163 4.289 4.120 0.011 0.000 0.234 172 V C -0.165 175.447 176.094 -0.804 0.000 1.159 172 V CA 1.072 63.064 62.300 -0.514 0.000 1.194 172 V CB 0.138 31.940 31.823 -0.034 0.000 0.971 172 V HN 0.870 nan 8.190 nan 0.000 0.494 173 E N -1.307 118.269 120.200 -1.041 0.000 2.427 173 E HA 0.289 4.645 4.350 0.011 0.000 0.279 173 E C -1.646 174.783 176.600 -0.285 0.000 1.120 173 E CA -0.662 55.396 56.400 -0.570 0.000 0.869 173 E CB 1.471 31.082 29.700 -0.148 0.000 1.393 173 E HN 0.014 nan 8.360 nan 0.000 0.443 174 T N 0.956 115.537 114.554 0.045 0.000 2.794 174 T HA 0.569 4.926 4.350 0.011 0.000 0.280 174 T C -0.493 174.269 174.700 0.103 0.000 0.987 174 T CA -0.475 61.709 62.100 0.142 0.000 0.993 174 T CB 1.169 70.154 68.868 0.195 0.000 0.939 174 T HN 0.608 nan 8.240 nan 0.000 0.449 175 V N 0.507 120.500 119.914 0.132 0.000 2.925 175 V HA 0.859 4.986 4.120 0.011 0.000 0.311 175 V C -0.236 175.953 176.094 0.157 0.000 1.104 175 V CA -0.952 61.403 62.300 0.091 0.000 0.954 175 V CB 2.105 33.895 31.823 -0.056 0.000 1.022 175 V HN 0.758 nan 8.190 nan 0.000 0.427 176 S N 4.380 120.134 115.700 0.090 0.000 2.422 176 S HA 0.793 5.270 4.470 0.011 0.000 0.298 176 S C -0.648 174.003 174.600 0.085 0.000 1.118 176 S CA -0.462 57.792 58.200 0.090 0.000 1.083 176 S CB -0.413 62.805 63.200 0.030 0.000 0.971 176 S HN 0.688 nan 8.310 nan 0.000 0.478 177 I N 3.554 124.250 120.570 0.209 0.000 2.569 177 I HA 0.469 4.646 4.170 0.011 0.000 0.290 177 I C 0.957 177.221 176.117 0.244 0.000 1.088 177 I CA -0.689 60.620 61.300 0.015 0.000 1.047 177 I CB 1.942 39.604 38.000 -0.563 0.000 1.237 177 I HN 0.849 nan 8.210 nan 0.000 0.421 178 G N 3.747 112.609 108.800 0.104 0.000 2.168 178 G HA2 -0.124 3.843 3.960 0.011 0.000 0.257 178 G HA3 -0.124 3.843 3.960 0.011 0.000 0.257 178 G C 0.964 176.021 174.900 0.262 0.000 0.997 178 G CA 0.519 45.761 45.100 0.236 0.000 0.708 178 G HN 1.783 nan 8.290 nan 0.000 0.520 179 G N -1.818 107.051 108.800 0.116 0.000 2.141 179 G HA2 -0.194 3.772 3.960 0.011 0.000 0.231 179 G HA3 -0.194 3.772 3.960 0.011 0.000 0.231 179 G C 0.026 174.762 174.900 -0.274 0.000 0.984 179 G CA 0.797 45.853 45.100 -0.073 0.000 0.660 179 G HN 1.394 nan 8.290 nan 0.000 0.525 180 H N -0.316 118.756 119.070 0.004 0.000 2.797 180 H HA 0.623 5.186 4.556 0.011 0.000 0.372 180 H C -0.672 174.381 175.328 -0.458 0.000 1.168 180 H CA -0.179 55.704 56.048 -0.274 0.000 1.163 180 H CB 2.028 31.493 29.762 -0.495 0.000 1.778 180 H HN 0.149 nan 8.280 nan 0.000 0.551 181 S N 1.330 116.779 115.700 -0.418 0.000 2.489 181 S HA 0.321 4.798 4.470 0.011 0.000 0.291 181 S C -0.975 173.369 174.600 -0.426 0.000 1.151 181 S CA -0.800 57.226 58.200 -0.291 0.000 1.082 181 S CB 0.630 63.769 63.200 -0.101 0.000 1.019 181 S HN 0.366 nan 8.310 nan 0.000 0.492 182 W N 1.789 123.214 121.300 0.208 0.000 2.839 182 W HA 0.440 5.107 4.660 0.011 0.000 0.334 182 W C -0.412 176.233 176.519 0.210 0.000 1.064 182 W CA -0.943 56.568 57.345 0.277 0.000 1.236 182 W CB 0.934 30.668 29.460 0.457 0.000 1.405 182 W HN 0.335 nan 8.180 nan 0.000 0.478 183 K N 2.099 122.757 120.400 0.430 0.000 2.339 183 K HA 0.430 4.757 4.320 0.011 0.000 0.286 183 K C -0.480 176.234 176.600 0.189 0.000 1.050 183 K CA -0.554 55.925 56.287 0.320 0.000 0.956 183 K CB 1.131 33.843 32.500 0.353 0.000 0.990 183 K HN 0.219 nan 8.250 nan 0.000 0.475 184 V N 4.617 124.456 119.914 -0.125 0.000 2.427 184 V HA 0.304 4.431 4.120 0.011 0.000 0.286 184 V C -0.887 174.946 176.094 -0.434 0.000 1.034 184 V CA -0.763 61.388 62.300 -0.250 0.000 0.893 184 V CB 0.259 31.980 31.823 -0.171 0.000 0.982 184 V HN 0.548 nan 8.190 nan 0.000 0.452 185 Y N 2.696 122.948 120.300 -0.080 0.000 2.485 185 Y HA 0.671 5.227 4.550 0.011 0.000 0.345 185 Y C 0.041 175.906 175.900 -0.059 0.000 0.998 185 Y CA -1.116 56.959 58.100 -0.042 0.000 1.059 185 Y CB 1.950 40.388 38.460 -0.037 0.000 1.234 185 Y HN 0.472 nan 8.280 nan 0.000 0.461 186 K N 1.275 121.684 120.400 0.014 0.000 2.471 186 K HA 0.785 5.112 4.320 0.011 0.000 0.252 186 K C -0.787 175.710 176.600 -0.172 0.000 0.938 186 K CA -0.410 55.771 56.287 -0.178 0.000 0.796 186 K CB 1.576 33.797 32.500 -0.465 0.000 1.161 186 K HN 0.961 nan 8.250 nan 0.000 0.425 187 G N 1.975 110.638 108.800 -0.229 0.000 2.706 187 G HA2 0.366 4.333 3.960 0.011 0.000 0.307 187 G HA3 0.366 4.333 3.960 0.011 0.000 0.307 187 G C -2.402 172.425 174.900 -0.123 0.000 1.307 187 G CA -0.559 44.463 45.100 -0.129 0.000 0.790 187 G HN 0.478 nan 8.290 nan 0.000 0.503 188 Y N -0.077 120.105 120.300 -0.197 0.000 2.421 188 Y HA 0.652 5.209 4.550 0.012 0.000 0.339 188 Y C -1.171 174.580 175.900 -0.248 0.000 0.996 188 Y CA -1.227 56.743 58.100 -0.217 0.000 1.046 188 Y CB 1.696 40.045 38.460 -0.184 0.000 1.226 188 Y HN 0.356 nan 8.280 nan 0.000 0.445 189 I N 5.402 125.376 120.570 -0.993 0.000 2.321 189 I HA 0.176 4.353 4.170 0.011 0.000 0.291 189 I C -0.405 175.014 176.117 -1.163 0.000 0.998 189 I CA -0.616 60.127 61.300 -0.928 0.000 1.227 189 I CB 1.066 38.439 38.000 -1.045 0.000 1.368 189 I HN 0.644 nan 8.210 nan 0.000 0.466 190 D N 5.319 125.393 120.400 -0.544 0.000 2.295 190 D HA 0.361 5.008 4.640 0.011 0.000 0.248 190 D C 0.624 176.668 176.300 -0.427 0.000 1.154 190 D CA -0.172 53.631 54.000 -0.328 0.000 0.857 190 D CB 1.661 42.417 40.800 -0.074 0.000 1.117 190 D HN 0.627 nan 8.370 nan 0.000 0.468 191 A N 3.075 125.632 122.820 -0.438 0.000 2.275 191 A HA 0.528 4.855 4.320 0.011 0.000 0.212 191 A C 1.140 178.635 177.584 -0.149 0.000 1.201 191 A CA 0.573 52.422 52.037 -0.313 0.000 0.843 191 A CB -0.704 18.176 19.000 -0.200 0.000 0.873 191 A HN 0.944 nan 8.150 nan 0.000 0.492 192 G N -2.020 106.710 108.800 -0.116 0.000 2.819 192 G HA2 0.332 4.299 3.960 0.011 0.000 0.682 192 G HA3 0.332 4.299 3.960 0.011 0.000 0.682 192 G C 1.076 175.958 174.900 -0.030 0.000 1.481 192 G CA 0.125 45.186 45.100 -0.064 0.000 0.904 192 G HN 2.045 nan 8.290 nan 0.000 0.563 193 G N -0.969 107.820 108.800 -0.019 0.000 2.203 193 G HA2 0.338 4.304 3.960 0.011 0.000 0.263 193 G HA3 0.338 4.304 3.960 0.011 0.000 0.263 193 G C 2.039 176.943 174.900 0.007 0.000 1.012 193 G CA 1.062 46.160 45.100 -0.004 0.000 0.749 193 G HN 3.172 nan 8.290 nan 0.000 0.512 194 G N -1.796 107.009 108.800 0.008 0.000 2.159 194 G HA2 -0.249 3.718 3.960 0.011 0.000 0.256 194 G HA3 -0.249 3.718 3.960 0.011 0.000 0.256 194 G C 0.289 175.218 174.900 0.049 0.000 0.977 194 G CA 1.160 46.273 45.100 0.022 0.000 0.652 194 G HN 0.991 nan 8.290 nan 0.000 0.531 195 K N -0.128 120.301 120.400 0.047 0.000 2.166 195 K HA 0.739 5.066 4.320 0.011 0.000 0.245 195 K C 0.467 177.081 176.600 0.022 0.000 0.967 195 K CA -0.109 56.226 56.287 0.080 0.000 0.863 195 K CB 2.052 34.616 32.500 0.107 0.000 1.107 195 K HN 0.866 nan 8.250 nan 0.000 0.436 196 G N 0.772 109.599 108.800 0.045 0.000 2.315 196 G HA2 0.408 4.375 3.960 0.011 0.000 0.294 196 G HA3 0.408 4.375 3.960 0.011 0.000 0.294 196 G C -2.487 172.330 174.900 -0.139 0.000 1.300 196 G CA -0.946 43.919 45.100 -0.391 0.000 0.843 196 G HN 0.688 nan 8.290 nan 0.000 0.527 197 W N -0.631 120.312 121.300 -0.596 0.000 3.146 197 W HA 0.691 5.359 4.660 0.013 0.000 0.319 197 W C -0.766 175.474 176.519 -0.464 0.000 1.258 197 W CA -1.352 55.811 57.345 -0.304 0.000 1.189 197 W CB 0.481 29.902 29.460 -0.064 0.000 1.412 197 W HN 0.513 nan 8.180 nan 0.000 0.567 198 N N 1.137 119.892 118.700 0.092 0.000 2.479 198 N HA 0.279 5.026 4.740 0.011 0.000 0.257 198 N C -1.147 174.252 175.510 -0.186 0.000 1.232 198 N CA -0.141 52.827 53.050 -0.138 0.000 0.920 198 N CB 1.959 40.305 38.487 -0.234 0.000 1.105 198 N HN 0.502 nan 8.380 nan 0.000 0.444 199 V N 3.201 122.875 119.914 -0.401 0.000 2.483 199 V HA 0.512 4.638 4.120 0.011 0.000 0.297 199 V C -1.538 174.285 176.094 -0.452 0.000 1.027 199 V CA -0.682 61.466 62.300 -0.253 0.000 0.855 199 V CB 0.426 32.246 31.823 -0.005 0.000 0.995 199 V HN 0.420 nan 8.190 nan 0.000 0.424 200 F N 4.407 124.430 119.950 0.122 0.000 2.402 200 F HA 0.656 5.189 4.527 0.011 0.000 0.355 200 F C 0.609 176.470 175.800 0.102 0.000 1.123 200 F CA -0.358 57.703 58.000 0.101 0.000 1.021 200 F CB 2.094 41.224 39.000 0.217 0.000 1.160 200 F HN 0.407 nan 8.300 nan 0.000 0.451 201 S N 3.529 119.332 115.700 0.171 0.000 2.454 201 S HA 0.664 5.140 4.470 0.011 0.000 0.306 201 S C -1.083 173.525 174.600 0.014 0.000 1.100 201 S CA -0.573 57.737 58.200 0.183 0.000 1.087 201 S CB 0.747 64.010 63.200 0.105 0.000 1.019 201 S HN 0.315 nan 8.310 nan 0.000 0.480 202 F N 2.473 122.568 119.950 0.242 0.000 2.403 202 F HA 0.522 5.056 4.527 0.012 0.000 0.355 202 F C 0.013 176.039 175.800 0.377 0.000 1.119 202 F CA -0.708 57.450 58.000 0.264 0.000 1.007 202 F CB 0.787 39.756 39.000 -0.051 0.000 1.194 202 F HN 0.329 nan 8.300 nan 0.000 0.443 203 I N 3.798 124.695 120.570 0.544 0.000 2.355 203 I HA 0.353 4.529 4.170 0.011 0.000 0.288 203 I C 0.335 176.785 176.117 0.555 0.000 0.999 203 I CA -0.851 60.691 61.300 0.404 0.000 1.163 203 I CB 1.477 39.435 38.000 -0.070 0.000 1.316 203 I HN 0.547 nan 8.210 nan 0.000 0.454 204 R N 3.298 124.144 120.500 0.577 0.000 2.640 204 R HA 0.004 4.350 4.340 0.011 0.000 0.270 204 R C 1.365 177.729 176.300 0.106 0.000 1.024 204 R CA 0.402 56.563 56.100 0.103 0.000 1.085 204 R CB 0.819 31.109 30.300 -0.015 0.000 0.963 204 R HN 0.816 nan 8.270 nan 0.000 0.426 205 T N 0.264 114.824 114.554 0.011 0.000 3.007 205 T HA 0.075 4.432 4.350 0.011 0.000 0.270 205 T C 0.563 175.291 174.700 0.047 0.000 1.107 205 T CA 0.680 62.806 62.100 0.045 0.000 1.118 205 T CB 0.192 69.069 68.868 0.016 0.000 0.889 205 T HN 0.552 nan 8.240 nan 0.000 0.506 206 A N 0.833 123.681 122.820 0.046 0.000 2.539 206 A HA 0.645 4.972 4.320 0.011 0.000 0.296 206 A C -0.906 176.744 177.584 0.110 0.000 1.073 206 A CA -1.114 50.965 52.037 0.071 0.000 0.700 206 A CB 0.999 20.028 19.000 0.049 0.000 1.296 206 A HN 0.175 nan 8.150 nan 0.000 0.405 207 N N 0.816 119.599 118.700 0.138 0.000 2.441 207 N HA 0.400 5.146 4.740 0.011 0.000 0.251 207 N C -0.236 175.374 175.510 0.167 0.000 1.242 207 N CA 0.569 53.734 53.050 0.192 0.000 0.898 207 N CB 1.043 39.654 38.487 0.206 0.000 1.100 207 N HN 0.657 nan 8.380 nan 0.000 0.443 208 T N -0.113 114.571 114.554 0.217 0.000 2.903 208 T HA 0.250 4.607 4.350 0.011 0.000 0.299 208 T C 0.093 174.866 174.700 0.120 0.000 1.093 208 T CA -0.506 61.693 62.100 0.165 0.000 1.002 208 T CB 1.013 70.001 68.868 0.200 0.000 1.127 208 T HN 0.383 nan 8.240 nan 0.000 0.488 209 Q N 1.085 120.844 119.800 -0.068 0.000 2.319 209 Q HA 0.341 4.687 4.340 0.011 0.000 0.202 209 Q C -0.100 175.768 176.000 -0.219 0.000 0.896 209 Q CA -0.145 55.388 55.803 -0.451 0.000 0.942 209 Q CB 0.884 29.371 28.738 -0.419 0.000 1.083 209 Q HN 0.413 nan 8.270 nan 0.000 0.510 210 S N -0.471 115.263 115.700 0.057 0.000 2.533 210 S HA 0.780 5.257 4.470 0.011 0.000 0.271 210 S C -1.944 172.794 174.600 0.230 0.000 1.143 210 S CA -0.510 57.773 58.200 0.138 0.000 0.891 210 S CB 1.748 64.999 63.200 0.086 0.000 1.105 210 S HN 0.163 nan 8.310 nan 0.000 0.468 211 A N 3.343 126.309 122.820 0.243 0.000 2.547 211 A HA 0.765 5.092 4.320 0.011 0.000 0.297 211 A C -1.813 175.910 177.584 0.232 0.000 1.056 211 A CA -0.812 51.386 52.037 0.269 0.000 0.688 211 A CB 1.379 20.527 19.000 0.248 0.000 1.282 211 A HN 0.633 nan 8.150 nan 0.000 0.400 212 N N 1.406 120.240 118.700 0.224 0.000 2.531 212 N HA 0.618 5.365 4.740 0.011 0.000 0.268 212 N C -1.150 174.451 175.510 0.151 0.000 1.023 212 N CA -0.097 53.041 53.050 0.146 0.000 0.896 212 N CB 1.191 39.746 38.487 0.113 0.000 1.233 212 N HN 0.595 nan 8.380 nan 0.000 0.512 213 L N 0.944 122.211 121.223 0.074 0.000 2.319 213 L HA 0.571 4.918 4.340 0.011 0.000 0.267 213 L C 0.087 176.973 176.870 0.026 0.000 1.011 213 L CA -1.054 53.834 54.840 0.080 0.000 0.818 213 L CB 1.627 43.656 42.059 -0.050 0.000 1.316 213 L HN 0.318 nan 8.230 nan 0.000 0.432 214 N N 1.500 120.256 118.700 0.094 0.000 2.476 214 N HA 0.247 4.994 4.740 0.011 0.000 0.257 214 N C 0.615 176.191 175.510 0.110 0.000 0.970 214 N CA -0.474 52.610 53.050 0.057 0.000 0.938 214 N CB 1.126 39.641 38.487 0.046 0.000 1.144 214 N HN 0.483 nan 8.380 nan 0.000 0.500 215 I N 2.808 123.396 120.570 0.031 0.000 2.423 215 I HA -0.185 3.992 4.170 0.011 0.000 0.254 215 I C 2.209 178.396 176.117 0.117 0.000 1.151 215 I CA 0.800 62.123 61.300 0.038 0.000 1.421 215 I CB -0.672 37.316 38.000 -0.020 0.000 1.079 215 I HN 0.658 nan 8.210 nan 0.000 0.431 216 R N 0.974 121.517 120.500 0.073 0.000 2.105 216 R HA -0.198 4.149 4.340 0.011 0.000 0.239 216 R C 1.784 178.089 176.300 0.009 0.000 1.135 216 R CA 1.613 57.736 56.100 0.039 0.000 0.967 216 R CB -0.038 30.272 30.300 0.017 0.000 0.861 216 R HN 0.318 nan 8.270 nan 0.000 0.442 217 D N -0.290 120.100 120.400 -0.017 0.000 2.123 217 D HA -0.183 4.464 4.640 0.011 0.000 0.196 217 D C 1.668 177.793 176.300 -0.292 0.000 0.992 217 D CA 1.349 55.243 54.000 -0.178 0.000 0.833 217 D CB -0.242 40.377 40.800 -0.302 0.000 0.954 217 D HN 0.230 nan 8.370 nan 0.000 0.455 218 F N 0.975 120.789 119.950 -0.227 0.000 2.163 218 F HA -0.104 4.429 4.527 0.011 0.000 0.297 218 F C 2.759 178.514 175.800 -0.075 0.000 1.094 218 F CA 1.346 59.142 58.000 -0.339 0.000 1.290 218 F CB -1.069 37.530 39.000 -0.668 0.000 1.017 218 F HN -0.032 nan 8.300 nan 0.000 0.483 219 T N -2.135 112.487 114.554 0.114 0.000 2.821 219 T HA -0.145 4.212 4.350 0.011 0.000 0.267 219 T C 1.789 176.497 174.700 0.014 0.000 1.046 219 T CA 1.409 63.550 62.100 0.069 0.000 1.139 219 T CB -0.556 68.344 68.868 0.054 0.000 0.871 219 T HN 0.082 nan 8.240 nan 0.000 0.454 220 N N 0.752 119.450 118.700 -0.004 0.000 2.223 220 N HA -0.049 4.698 4.740 0.011 0.000 0.185 220 N C 1.470 176.949 175.510 -0.051 0.000 1.016 220 N CA 1.211 54.238 53.050 -0.039 0.000 0.863 220 N CB -0.637 37.824 38.487 -0.043 0.000 0.983 220 N HN 0.646 nan 8.380 nan 0.000 0.429 221 Y N 1.586 121.801 120.300 -0.141 0.000 2.145 221 Y HA -0.100 4.457 4.550 0.011 0.000 0.286 221 Y C 2.086 177.875 175.900 -0.186 0.000 1.145 221 Y CA 1.430 59.440 58.100 -0.150 0.000 1.148 221 Y CB -0.499 37.888 38.460 -0.122 0.000 0.981 221 Y HN -0.041 nan 8.280 nan 0.000 0.507 222 L N -0.179 120.950 121.223 -0.158 0.000 2.046 222 L HA -0.191 4.156 4.340 0.011 0.000 0.208 222 L C 2.733 179.385 176.870 -0.364 0.000 1.077 222 L CA 1.219 55.852 54.840 -0.346 0.000 0.747 222 L CB -0.930 41.015 42.059 -0.190 0.000 0.896 222 L HN 0.393 nan 8.230 nan 0.000 0.432 223 A N -0.318 122.369 122.820 -0.222 0.000 1.850 223 A HA -0.120 4.206 4.320 0.011 0.000 0.212 223 A C 1.957 179.422 177.584 -0.198 0.000 1.208 223 A CA 1.325 53.264 52.037 -0.163 0.000 0.609 223 A CB -0.406 18.537 19.000 -0.094 0.000 0.860 223 A HN 0.279 nan 8.150 nan 0.000 0.448 224 D N 0.028 120.314 120.400 -0.190 0.000 2.085 224 D HA -0.047 4.600 4.640 0.011 0.000 0.199 224 D C 2.367 178.511 176.300 -0.260 0.000 0.981 224 D CA 1.725 55.618 54.000 -0.179 0.000 0.834 224 D CB -0.510 40.215 40.800 -0.125 0.000 0.992 224 D HN 0.343 nan 8.370 nan 0.000 0.457 225 S N 0.524 116.015 115.700 -0.347 0.000 2.368 225 S HA -0.073 4.404 4.470 0.011 0.000 0.224 225 S C 1.698 175.941 174.600 -0.596 0.000 1.029 225 S CA 1.064 59.013 58.200 -0.419 0.000 0.988 225 S CB 0.126 63.064 63.200 -0.437 0.000 0.838 225 S HN 0.124 nan 8.310 nan 0.000 0.462 226 K N 0.453 120.327 120.400 -0.876 0.000 2.367 226 K HA 0.248 4.575 4.320 0.011 0.000 0.195 226 K C 0.080 176.177 176.600 -0.837 0.000 1.060 226 K CA 0.079 55.653 56.287 -1.188 0.000 1.022 226 K CB -0.072 31.028 32.500 -2.333 0.000 0.894 226 K HN 0.352 nan 8.250 nan 0.000 0.540 227 Q N -0.315 119.198 119.800 -0.479 0.000 2.453 227 Q HA -0.196 4.151 4.340 0.011 0.000 0.294 227 Q C -0.502 175.518 176.000 0.033 0.000 1.295 227 Q CA 0.444 56.136 55.803 -0.185 0.000 0.853 227 Q CB -1.373 27.299 28.738 -0.110 0.000 1.193 227 Q HN 0.368 nan 8.270 nan 0.000 0.461 228 W N -0.408 120.818 121.300 -0.123 0.000 3.103 228 W HA 0.409 5.075 4.660 0.011 0.000 0.325 228 W C 0.232 176.732 176.519 -0.030 0.000 1.170 228 W CA -0.189 57.125 57.345 -0.052 0.000 1.712 228 W CB 0.520 29.915 29.460 -0.108 0.000 1.068 228 W HN 0.212 nan 8.180 nan 0.000 0.592 229 L N 1.278 122.567 121.223 0.109 0.000 2.476 229 L HA 0.394 4.740 4.340 0.011 0.000 0.269 229 L C 0.207 177.097 176.870 0.033 0.000 0.965 229 L CA -0.640 54.240 54.840 0.068 0.000 0.845 229 L CB 1.302 43.337 42.059 -0.040 0.000 1.259 229 L HN -0.092 nan 8.230 nan 0.000 0.403 230 S N 2.985 118.717 115.700 0.054 0.000 2.548 230 S HA 0.272 4.749 4.470 0.011 0.000 0.277 230 S C 0.729 175.325 174.600 -0.007 0.000 1.315 230 S CA -0.603 57.610 58.200 0.022 0.000 1.050 230 S CB 0.920 64.140 63.200 0.034 0.000 0.918 230 S HN 0.696 nan 8.310 nan 0.000 0.497 231 K N 1.114 121.495 120.400 -0.032 0.000 2.555 231 K HA -0.048 4.279 4.320 0.011 0.000 0.193 231 K C 1.801 178.342 176.600 -0.099 0.000 1.032 231 K CA 1.030 57.281 56.287 -0.061 0.000 1.004 231 K CB -0.460 32.004 32.500 -0.060 0.000 0.804 231 K HN 0.928 nan 8.250 nan 0.000 0.496 232 T N -1.551 112.957 114.554 -0.078 0.000 3.035 232 T HA -0.014 4.343 4.350 0.011 0.000 0.268 232 T C 0.766 175.364 174.700 -0.170 0.000 1.109 232 T CA 0.354 62.389 62.100 -0.109 0.000 1.119 232 T CB 0.055 68.904 68.868 -0.031 0.000 0.900 232 T HN 0.005 nan 8.240 nan 0.000 0.503 233 K N 0.706 121.048 120.400 -0.096 0.000 2.219 233 K HA 0.367 4.693 4.320 0.011 0.000 0.258 233 K C -1.030 175.473 176.600 -0.162 0.000 1.008 233 K CA -0.427 55.843 56.287 -0.028 0.000 0.928 233 K CB 0.333 32.866 32.500 0.055 0.000 0.983 233 K HN 0.255 nan 8.250 nan 0.000 0.484 234 Y N 0.082 120.416 120.300 0.056 0.000 2.360 234 Y HA 0.216 4.773 4.550 0.011 0.000 0.337 234 Y C -0.032 175.926 175.900 0.097 0.000 1.039 234 Y CA -0.972 57.169 58.100 0.068 0.000 1.109 234 Y CB 1.361 39.852 38.460 0.052 0.000 1.201 234 Y HN 0.135 nan 8.280 nan 0.000 0.458 235 V N 3.156 123.232 119.914 0.269 0.000 2.455 235 V HA 0.051 4.178 4.120 0.011 0.000 0.273 235 V C 0.339 176.606 176.094 0.288 0.000 1.045 235 V CA 0.422 62.869 62.300 0.245 0.000 0.976 235 V CB 1.022 33.012 31.823 0.279 0.000 0.993 235 V HN 1.002 nan 8.190 nan 0.000 0.475 236 S N 2.531 118.341 115.700 0.184 0.000 2.497 236 S HA 0.152 4.628 4.470 0.011 0.000 0.221 236 S C 0.622 175.271 174.600 0.081 0.000 1.037 236 S CA 0.336 58.699 58.200 0.272 0.000 0.920 236 S CB 0.459 63.775 63.200 0.193 0.000 0.800 236 S HN 0.741 nan 8.310 nan 0.000 0.505 237 S N 0.423 115.989 115.700 -0.224 0.000 2.542 237 S HA 0.591 5.068 4.470 0.011 0.000 0.276 237 S C -1.849 172.574 174.600 -0.294 0.000 1.148 237 S CA -0.510 57.539 58.200 -0.252 0.000 0.886 237 S CB 1.488 64.948 63.200 0.433 0.000 1.109 237 S HN -0.055 nan 8.310 nan 0.000 0.458 238 V N 3.947 123.737 119.914 -0.206 0.000 2.531 238 V HA 0.621 4.748 4.120 0.011 0.000 0.301 238 V C -0.601 175.738 176.094 0.408 0.000 1.034 238 V CA -0.508 61.898 62.300 0.178 0.000 0.865 238 V CB 1.630 33.634 31.823 0.301 0.000 0.995 238 V HN 0.940 nan 8.190 nan 0.000 0.424 239 E N 3.524 123.995 120.200 0.452 0.000 2.392 239 E HA 0.682 5.039 4.350 0.011 0.000 0.269 239 E C -1.679 175.172 176.600 0.418 0.000 0.924 239 E CA -0.764 55.876 56.400 0.401 0.000 0.784 239 E CB 3.338 33.260 29.700 0.370 0.000 1.292 239 E HN 0.504 nan 8.360 nan 0.000 0.447 240 F N 0.348 120.256 119.950 -0.070 0.000 2.573 240 F HA 0.689 5.222 4.527 0.010 0.000 0.316 240 F C -0.491 175.115 175.800 -0.322 0.000 1.148 240 F CA -0.053 57.791 58.000 -0.261 0.000 0.940 240 F CB 1.826 40.531 39.000 -0.491 0.000 1.214 240 F HN 0.552 nan 8.300 nan 0.000 0.448 241 G N 1.732 109.880 108.800 -1.086 0.000 2.619 241 G HA2 0.536 4.503 3.960 0.011 0.000 0.305 241 G HA3 0.536 4.503 3.960 0.011 0.000 0.305 241 G C -1.660 172.759 174.900 -0.802 0.000 1.330 241 G CA -0.471 44.000 45.100 -1.048 0.000 0.789 241 G HN 0.758 nan 8.290 nan 0.000 0.487 242 T N -1.259 112.934 114.554 -0.602 0.000 2.809 242 T HA 0.632 4.989 4.350 0.011 0.000 0.284 242 T C -0.568 173.867 174.700 -0.442 0.000 0.992 242 T CA -0.597 61.258 62.100 -0.408 0.000 0.957 242 T CB 2.048 70.726 68.868 -0.317 0.000 0.942 242 T HN 0.430 nan 8.240 nan 0.000 0.439 243 E N 2.132 122.135 120.200 -0.329 0.000 2.290 243 E HA 0.395 4.752 4.350 0.011 0.000 0.277 243 E C -0.549 175.649 176.600 -0.669 0.000 1.035 243 E CA -0.592 55.459 56.400 -0.582 0.000 0.873 243 E CB 1.181 30.485 29.700 -0.661 0.000 1.029 243 E HN 0.455 nan 8.360 nan 0.000 0.419 244 V N 4.890 124.263 119.914 -0.902 0.000 2.417 244 V HA 0.148 4.275 4.120 0.011 0.000 0.291 244 V C -0.071 175.537 176.094 -0.810 0.000 1.024 244 V CA -0.284 61.575 62.300 -0.734 0.000 0.861 244 V CB 0.812 32.063 31.823 -0.953 0.000 0.985 244 V HN 0.676 nan 8.190 nan 0.000 0.436 245 F N 2.314 122.118 119.950 -0.244 0.000 2.437 245 F HA 0.575 5.109 4.527 0.012 0.000 0.288 245 F C 1.385 177.138 175.800 -0.077 0.000 1.085 245 F CA 0.637 58.532 58.000 -0.174 0.000 1.430 245 F CB 0.324 39.275 39.000 -0.082 0.000 1.120 245 F HN 0.631 nan 8.300 nan 0.000 0.556 246 G N -1.084 107.860 108.800 0.240 0.000 2.702 246 G HA2 0.511 4.478 3.960 0.011 0.000 0.296 246 G HA3 0.511 4.478 3.960 0.011 0.000 0.296 246 G C -0.674 174.436 174.900 0.349 0.000 1.463 246 G CA -0.145 45.114 45.100 0.264 0.000 0.890 246 G HN 0.572 nan 8.290 nan 0.000 0.534 247 G N -0.887 108.128 108.800 0.358 0.000 2.373 247 G HA2 0.464 4.431 3.960 0.011 0.000 0.634 247 G HA3 0.464 4.431 3.960 0.011 0.000 0.634 247 G C -0.613 174.482 174.900 0.325 0.000 1.267 247 G CA 0.021 45.312 45.100 0.318 0.000 1.008 247 G HN 1.401 nan 8.290 nan 0.000 0.497 248 T N 0.050 114.664 114.554 0.099 0.000 2.893 248 T HA 0.923 5.279 4.350 0.011 0.000 0.293 248 T C 0.566 174.943 174.700 -0.539 0.000 1.027 248 T CA 0.721 62.674 62.100 -0.245 0.000 0.988 248 T CB 1.576 70.337 68.868 -0.178 0.000 1.043 248 T HN 2.288 nan 8.240 nan 0.000 0.461 249 G N 1.427 109.501 108.800 -1.210 0.000 2.356 249 G HA2 0.601 4.568 3.960 0.011 0.000 0.281 249 G HA3 0.601 4.568 3.960 0.011 0.000 0.281 249 G C -2.279 171.684 174.900 -1.561 0.000 1.246 249 G CA -0.690 43.686 45.100 -1.208 0.000 0.889 249 G HN 0.866 nan 8.290 nan 0.000 0.486 250 Q N -1.435 117.613 119.800 -1.254 0.000 2.578 250 Q HA 0.734 5.081 4.340 0.011 0.000 0.284 250 Q C -1.943 173.898 176.000 -0.265 0.000 0.960 250 Q CA -0.957 54.481 55.803 -0.609 0.000 0.809 250 Q CB 2.402 30.988 28.738 -0.253 0.000 1.462 250 Q HN 0.993 nan 8.270 nan 0.000 0.392 251 I N 1.460 121.962 120.570 -0.114 0.000 2.647 251 I HA 0.511 4.687 4.170 0.011 0.000 0.295 251 I C -1.673 174.322 176.117 -0.203 0.000 1.078 251 I CA -0.771 60.429 61.300 -0.167 0.000 1.048 251 I CB 2.114 39.874 38.000 -0.400 0.000 1.239 251 I HN 0.840 nan 8.210 nan 0.000 0.421 252 N N 7.537 126.183 118.700 -0.090 0.000 2.284 252 N HA 0.502 5.249 4.740 0.011 0.000 0.300 252 N C -1.687 173.778 175.510 -0.075 0.000 1.047 252 N CA -0.477 52.535 53.050 -0.065 0.000 0.821 252 N CB 1.941 40.449 38.487 0.034 0.000 1.337 252 N HN 0.515 nan 8.380 nan 0.000 0.482 253 I N 2.383 122.865 120.570 -0.146 0.000 2.362 253 I HA 0.113 4.290 4.170 0.011 0.000 0.289 253 I C 1.149 177.241 176.117 -0.041 0.000 0.994 253 I CA -0.287 60.965 61.300 -0.081 0.000 1.158 253 I CB 1.873 39.768 38.000 -0.176 0.000 1.315 253 I HN 0.620 nan 8.210 nan 0.000 0.451 254 S N 3.142 118.850 115.700 0.013 0.000 2.512 254 S HA 0.241 4.718 4.470 0.011 0.000 0.216 254 S C 0.341 174.974 174.600 0.055 0.000 1.006 254 S CA -0.211 58.002 58.200 0.021 0.000 0.915 254 S CB -0.007 63.203 63.200 0.016 0.000 0.824 254 S HN 0.645 nan 8.310 nan 0.000 0.497 255 N N 0.241 118.994 118.700 0.088 0.000 2.324 255 N HA 0.437 5.183 4.740 0.011 0.000 0.285 255 N C -2.245 173.401 175.510 0.227 0.000 1.076 255 N CA -0.505 52.622 53.050 0.128 0.000 0.864 255 N CB 1.786 40.327 38.487 0.088 0.000 1.632 255 N HN 0.473 nan 8.380 nan 0.000 0.478 256 W N 3.504 124.817 121.300 0.022 0.000 3.624 256 W HA 0.442 5.106 4.660 0.006 0.000 0.312 256 W C -2.050 174.491 176.519 0.036 0.000 1.203 256 W CA -0.431 56.912 57.345 -0.003 0.000 1.225 256 W CB 1.736 31.193 29.460 -0.004 0.000 1.321 256 W HN 0.636 nan 8.180 nan 0.000 0.506 257 D N 3.265 123.015 120.400 -1.084 0.000 2.706 257 D HA 0.504 5.150 4.640 0.011 0.000 0.227 257 D C -2.095 173.659 176.300 -0.910 0.000 1.233 257 D CA -0.265 53.237 54.000 -0.829 0.000 0.768 257 D CB 2.446 43.109 40.800 -0.229 0.000 1.490 257 D HN 0.072 nan 8.370 nan 0.000 0.458 258 V N 2.181 121.832 119.914 -0.440 0.000 2.569 258 V HA 0.635 4.761 4.120 0.011 0.000 0.301 258 V C -0.585 175.529 176.094 0.032 0.000 1.044 258 V CA -0.511 61.701 62.300 -0.148 0.000 0.874 258 V CB 1.961 33.822 31.823 0.063 0.000 1.002 258 V HN 0.691 nan 8.190 nan 0.000 0.424 259 T N 4.088 118.628 114.554 -0.022 0.000 2.840 259 T HA 0.522 4.879 4.350 0.011 0.000 0.287 259 T C -0.479 174.175 174.700 -0.077 0.000 0.991 259 T CA -0.430 61.645 62.100 -0.041 0.000 0.964 259 T CB 1.737 70.587 68.868 -0.030 0.000 0.954 259 T HN 0.310 nan 8.240 nan 0.000 0.438 260 V N 4.492 124.315 119.914 -0.152 0.000 2.350 260 V HA 0.788 4.915 4.120 0.011 0.000 0.276 260 V C 0.246 176.266 176.094 -0.124 0.000 1.028 260 V CA -0.489 61.700 62.300 -0.184 0.000 0.860 260 V CB 1.065 32.660 31.823 -0.381 0.000 0.990 260 V HN 0.762 nan 8.190 nan 0.000 0.453 261 R N 0.000 120.452 120.500 -0.080 0.000 2.786 261 R HA 0.000 4.347 4.340 0.011 0.000 0.208 261 R CA 0.000 56.065 56.100 -0.059 0.000 0.921 261 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 261 R HN 0.000 nan 8.270 nan 0.000 0.535