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_B 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 0.000 177.713 177.584 0.214 0.000 1.274 30 A CA 0.000 52.148 52.037 0.185 0.000 0.836 30 A CB 0.000 19.108 19.000 0.181 0.000 0.831 31 S N -0.248 115.558 115.700 0.177 0.000 2.607 31 S HA 0.961 5.430 4.470 -0.002 0.000 0.273 31 S C -0.665 174.021 174.600 0.144 0.000 1.148 31 S CA -0.222 58.097 58.200 0.198 0.000 0.833 31 S CB 1.843 65.157 63.200 0.189 0.000 1.130 31 S HN 1.733 nan 8.310 nan 0.000 0.470 32 S N 0.247 116.027 115.700 0.134 0.000 2.537 32 S HA 0.655 5.123 4.470 -0.002 0.000 0.271 32 S C -0.469 174.146 174.600 0.024 0.000 1.148 32 S CA -0.818 57.425 58.200 0.072 0.000 0.868 32 S CB 2.067 65.303 63.200 0.060 0.000 1.115 32 S HN 0.735 nan 8.310 nan 0.000 0.461 33 S N 1.156 116.823 115.700 -0.055 0.000 2.819 33 S HA 0.238 4.707 4.470 -0.002 0.000 0.249 33 S C -0.179 174.259 174.600 -0.271 0.000 1.030 33 S CA -0.502 57.558 58.200 -0.233 0.000 1.052 33 S CB 0.090 63.075 63.200 -0.359 0.000 1.017 33 S HN 0.606 nan 8.310 nan 0.000 0.576 34 N N 3.512 122.139 118.700 -0.122 0.000 2.455 34 N HA 0.332 5.071 4.740 -0.002 0.000 0.280 34 N C -3.081 172.405 175.510 -0.040 0.000 1.055 34 N CA -1.525 51.484 53.050 -0.069 0.000 0.961 34 N CB 0.757 39.223 38.487 -0.035 0.000 1.121 34 N HN 0.021 nan 8.380 nan 0.000 0.476 35 P HA 0.006 nan 4.420 nan 0.000 0.264 35 P C 0.126 177.371 177.300 -0.092 0.000 1.183 35 P CA 0.561 63.627 63.100 -0.056 0.000 0.763 35 P CB 0.489 32.182 31.700 -0.011 0.000 0.807 36 S N -0.921 114.644 115.700 -0.225 0.000 2.857 36 S HA -0.157 4.312 4.470 -0.002 0.000 0.268 36 S C 0.326 174.995 174.600 0.114 0.000 1.297 36 S CA 0.982 59.125 58.200 -0.095 0.000 1.280 36 S CB -1.912 61.338 63.200 0.083 0.000 1.562 36 S HN 0.612 nan 8.310 nan 0.000 0.661 37 D N 2.378 122.787 120.400 0.015 0.000 2.472 37 D HA 0.338 4.976 4.640 -0.002 0.000 0.237 37 D C 0.403 176.780 176.300 0.127 0.000 1.141 37 D CA 0.737 54.772 54.000 0.058 0.000 0.875 37 D CB 0.426 41.239 40.800 0.023 0.000 1.192 37 D HN 0.391 nan 8.370 nan 0.000 0.450 38 K N 1.516 121.966 120.400 0.083 0.000 2.259 38 K HA 0.572 4.890 4.320 -0.002 0.000 0.249 38 K C -0.567 176.041 176.600 0.014 0.000 0.942 38 K CA -0.769 55.518 56.287 0.001 0.000 0.816 38 K CB 1.807 34.074 32.500 -0.388 0.000 1.155 38 K HN 0.215 nan 8.250 nan 0.000 0.428 39 L N 3.811 125.060 121.223 0.044 0.000 2.388 39 L HA 0.375 4.713 4.340 -0.002 0.000 0.267 39 L C -1.018 175.956 176.870 0.173 0.000 0.995 39 L CA -0.921 54.003 54.840 0.139 0.000 0.864 39 L CB 0.406 42.570 42.059 0.175 0.000 1.216 39 L HN 0.533 nan 8.230 nan 0.000 0.430 40 Y N 3.539 123.968 120.300 0.214 0.000 2.397 40 Y HA 0.381 4.929 4.550 -0.003 0.000 0.335 40 Y C 0.279 176.326 175.900 0.244 0.000 1.213 40 Y CA 0.167 58.398 58.100 0.218 0.000 1.391 40 Y CB 0.628 39.150 38.460 0.103 0.000 1.293 40 Y HN 0.429 nan 8.280 nan 0.000 0.557 41 F N -1.230 118.814 119.950 0.156 0.000 2.745 41 F HA 0.603 5.129 4.527 -0.003 0.000 0.316 41 F C -0.543 175.354 175.800 0.161 0.000 1.155 41 F CA -2.008 56.003 58.000 0.018 0.000 0.937 41 F CB 1.232 39.987 39.000 -0.408 0.000 1.361 41 F HN 0.201 nan 8.300 nan 0.000 0.472 42 K N 2.192 122.735 120.400 0.238 0.000 3.257 42 K HA -0.222 4.097 4.320 -0.002 0.000 0.270 42 K C -0.482 176.096 176.600 -0.036 0.000 0.984 42 K CA 0.960 57.311 56.287 0.107 0.000 0.739 42 K CB -1.594 30.950 32.500 0.072 0.000 1.351 42 K HN 0.909 nan 8.250 nan 0.000 0.463 43 N N 0.673 119.395 118.700 0.036 0.000 2.727 43 N HA -0.204 4.535 4.740 -0.002 0.000 0.249 43 N C -0.064 175.434 175.510 -0.019 0.000 1.048 43 N CA 1.714 54.769 53.050 0.009 0.000 0.714 43 N CB -0.797 37.689 38.487 -0.002 0.000 0.959 43 N HN 0.664 nan 8.380 nan 0.000 0.544 44 K N -2.298 118.119 120.400 0.028 0.000 3.274 44 K HA -0.293 4.025 4.320 -0.002 0.000 0.300 44 K C 1.163 177.813 176.600 0.083 0.000 1.230 44 K CA 1.551 57.909 56.287 0.119 0.000 0.884 44 K CB -0.797 31.674 32.500 -0.048 0.000 1.242 44 K HN 0.492 nan 8.250 nan 0.000 0.467 45 K N 0.318 120.624 120.400 -0.157 0.000 2.148 45 K HA -0.077 4.241 4.320 -0.002 0.000 0.204 45 K C 0.003 176.414 176.600 -0.314 0.000 1.050 45 K CA 1.219 57.302 56.287 -0.339 0.000 0.942 45 K CB 0.198 32.287 32.500 -0.684 0.000 0.724 45 K HN 0.171 nan 8.250 nan 0.000 0.446 46 Y N -0.932 119.302 120.300 -0.110 0.000 2.576 46 Y HA 0.328 4.876 4.550 -0.003 0.000 0.346 46 Y C -0.663 175.090 175.900 -0.244 0.000 1.018 46 Y CA -1.648 56.290 58.100 -0.271 0.000 1.050 46 Y CB 1.284 39.335 38.460 -0.683 0.000 1.280 46 Y HN -0.022 nan 8.280 nan 0.000 0.474 47 Y N -1.353 118.903 120.300 -0.073 0.000 2.562 47 Y HA 0.821 5.370 4.550 -0.003 0.000 0.345 47 Y C -1.315 174.613 175.900 0.046 0.000 1.045 47 Y CA -1.924 56.090 58.100 -0.143 0.000 1.028 47 Y CB 1.072 39.120 38.460 -0.687 0.000 1.297 47 Y HN 0.432 nan 8.280 nan 0.000 0.463 48 I N 3.220 123.966 120.570 0.293 0.000 2.395 48 I HA 0.260 4.428 4.170 -0.002 0.000 0.289 48 I C -1.094 175.142 176.117 0.198 0.000 1.023 48 I CA -0.377 61.009 61.300 0.143 0.000 1.350 48 I CB 0.927 39.015 38.000 0.146 0.000 1.409 48 I HN 0.539 nan 8.210 nan 0.000 0.507 49 F N 6.248 126.098 119.950 -0.166 0.000 2.477 49 F HA 0.371 4.897 4.527 -0.002 0.000 0.335 49 F C 0.138 175.750 175.800 -0.312 0.000 1.130 49 F CA -1.335 56.578 58.000 -0.145 0.000 0.948 49 F CB 1.093 40.021 39.000 -0.121 0.000 1.154 49 F HN 0.343 nan 8.300 nan 0.000 0.439 50 N N 4.602 123.031 118.700 -0.451 0.000 3.178 50 N HA -0.008 4.730 4.740 -0.002 0.000 0.300 50 N C -0.634 174.422 175.510 -0.756 0.000 1.242 50 N CA 0.085 52.843 53.050 -0.486 0.000 1.192 50 N CB -0.652 37.692 38.487 -0.238 0.000 1.463 50 N HN 0.453 nan 8.380 nan 0.000 0.539 51 N N 1.464 119.580 118.700 -0.974 0.000 2.399 51 N HA 0.076 4.814 4.740 -0.002 0.000 0.259 51 N C -1.296 173.821 175.510 -0.655 0.000 1.160 51 N CA 0.055 52.537 53.050 -0.946 0.000 0.946 51 N CB 0.452 38.504 38.487 -0.726 0.000 1.156 51 N HN -0.039 nan 8.380 nan 0.000 0.489 52 V N 4.578 124.215 119.914 -0.460 0.000 2.540 52 V HA 0.379 4.497 4.120 -0.002 0.000 0.302 52 V C 0.025 176.026 176.094 -0.155 0.000 1.035 52 V CA -0.695 61.349 62.300 -0.427 0.000 0.873 52 V CB 1.701 33.298 31.823 -0.376 0.000 0.992 52 V HN 0.661 nan 8.190 nan 0.000 0.428 53 W N 2.434 123.442 121.300 -0.486 0.000 2.866 53 W HA 0.338 4.996 4.660 -0.003 0.000 0.258 53 W C 1.646 177.927 176.519 -0.397 0.000 1.183 53 W CA 0.310 57.415 57.345 -0.401 0.000 1.451 53 W CB -0.324 28.910 29.460 -0.377 0.000 0.959 53 W HN 0.727 nan 8.180 nan 0.000 0.622 54 G N 0.110 108.694 108.800 -0.360 0.000 3.707 54 G HA2 0.356 4.314 3.960 -0.002 0.000 0.286 54 G HA3 0.356 4.314 3.960 -0.002 0.000 0.286 54 G C 1.464 176.244 174.900 -0.200 0.000 1.112 54 G CA 0.455 45.374 45.100 -0.303 0.000 0.861 54 G HN 0.052 nan 8.290 nan 0.000 0.534 55 A N 1.837 124.463 122.820 -0.325 0.000 1.917 55 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 55 A C 2.084 179.649 177.584 -0.033 0.000 1.182 55 A CA 2.175 53.917 52.037 -0.491 0.000 0.633 55 A CB -0.196 18.608 19.000 -0.326 0.000 0.819 55 A HN 0.441 nan 8.150 nan 0.000 0.448 56 D N -1.031 119.372 120.400 0.004 0.000 2.355 56 D HA -0.062 4.576 4.640 -0.002 0.000 0.218 56 D C 1.598 177.943 176.300 0.075 0.000 1.004 56 D CA 0.890 54.930 54.000 0.067 0.000 0.880 56 D CB -0.462 40.361 40.800 0.039 0.000 0.911 56 D HN 0.629 nan 8.370 nan 0.000 0.528 57 Q N -0.304 119.534 119.800 0.065 0.000 2.339 57 Q HA 0.182 4.521 4.340 -0.002 0.000 0.205 57 Q C -0.088 175.998 176.000 0.143 0.000 0.925 57 Q CA 0.419 56.268 55.803 0.077 0.000 0.898 57 Q CB 1.335 30.093 28.738 0.034 0.000 1.013 57 Q HN 0.114 nan 8.270 nan 0.000 0.504 58 V N 1.245 121.296 119.914 0.227 0.000 2.407 58 V HA 0.228 4.346 4.120 -0.002 0.000 0.291 58 V C -0.418 175.879 176.094 0.337 0.000 1.018 58 V CA -0.683 61.802 62.300 0.307 0.000 0.842 58 V CB 1.845 33.964 31.823 0.492 0.000 0.996 58 V HN 0.013 nan 8.190 nan 0.000 0.426 59 S N 3.244 119.083 115.700 0.231 0.000 2.531 59 S HA 0.455 4.924 4.470 -0.002 0.000 0.279 59 S C 1.170 175.863 174.600 0.154 0.000 1.305 59 S CA 0.563 58.873 58.200 0.183 0.000 1.058 59 S CB 0.898 64.168 63.200 0.116 0.000 0.899 59 S HN 1.657 nan 8.310 nan 0.000 0.493 60 G N 2.841 111.694 108.800 0.088 0.000 2.198 60 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.260 60 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.260 60 G C 0.150 175.016 174.900 -0.055 0.000 1.025 60 G CA 0.181 45.268 45.100 -0.023 0.000 0.769 60 G HN 0.796 nan 8.290 nan 0.000 0.507 61 W N -1.234 119.976 121.300 -0.150 0.000 2.079 61 W HA 0.630 5.289 4.660 -0.001 0.000 0.354 61 W C 0.108 176.451 176.519 -0.294 0.000 1.302 61 W CA -1.176 55.897 57.345 -0.454 0.000 1.281 61 W CB 0.543 29.391 29.460 -1.021 0.000 1.165 61 W HN 0.318 nan 8.180 nan 0.000 0.603 62 W N 2.252 123.248 121.300 -0.507 0.000 3.256 62 W HA 0.387 5.045 4.660 -0.004 0.000 0.324 62 W C -1.902 174.547 176.519 -0.117 0.000 1.196 62 W CA -0.859 56.210 57.345 -0.461 0.000 1.206 62 W CB 2.302 31.574 29.460 -0.314 0.000 1.385 62 W HN 0.608 nan 8.180 nan 0.000 0.522 63 Q N 3.298 122.687 119.800 -0.685 0.000 2.313 63 Q HA 0.332 4.671 4.340 -0.002 0.000 0.255 63 Q C -1.646 174.200 176.000 -0.257 0.000 0.944 63 Q CA -0.035 55.699 55.803 -0.115 0.000 0.881 63 Q CB 2.229 31.091 28.738 0.206 0.000 1.375 63 Q HN 0.301 nan 8.270 nan 0.000 0.422 64 T N 4.521 119.129 114.554 0.089 0.000 2.824 64 T HA 0.589 4.938 4.350 -0.002 0.000 0.282 64 T C -0.185 174.700 174.700 0.308 0.000 0.993 64 T CA -0.508 61.696 62.100 0.173 0.000 0.967 64 T CB 0.507 69.591 68.868 0.360 0.000 0.960 64 T HN 0.549 nan 8.240 nan 0.000 0.441 65 I N 1.356 122.067 120.570 0.235 0.000 2.577 65 I HA 0.909 5.078 4.170 -0.002 0.000 0.305 65 I C -0.890 175.432 176.117 0.342 0.000 0.986 65 I CA -1.324 60.150 61.300 0.289 0.000 1.189 65 I CB 1.393 39.469 38.000 0.126 0.000 1.355 65 I HN 0.745 nan 8.210 nan 0.000 0.476 66 Y N 1.269 121.685 120.300 0.194 0.000 2.624 66 Y HA 0.576 5.124 4.550 -0.002 0.000 0.334 66 Y C -1.487 174.488 175.900 0.126 0.000 1.155 66 Y CA -1.125 57.057 58.100 0.138 0.000 1.046 66 Y CB 1.173 39.690 38.460 0.095 0.000 1.316 66 Y HN 0.796 nan 8.280 nan 0.000 0.457 67 H N 3.217 122.364 119.070 0.128 0.000 3.013 67 H HA 0.399 4.954 4.556 -0.003 0.000 0.326 67 H C -0.994 174.408 175.328 0.123 0.000 0.973 67 H CA -0.471 55.560 56.048 -0.028 0.000 1.369 67 H CB 1.336 31.024 29.762 -0.123 0.000 1.598 67 H HN 0.939 nan 8.280 nan 0.000 0.518 68 N N 2.288 120.934 118.700 -0.089 0.000 2.305 68 N HA -0.050 4.689 4.740 -0.002 0.000 0.179 68 N C 0.294 175.688 175.510 -0.195 0.000 1.019 68 N CA 1.061 54.090 53.050 -0.035 0.000 0.869 68 N CB 0.572 39.082 38.487 0.039 0.000 1.000 68 N HN 0.679 nan 8.380 nan 0.000 0.431 69 S N -1.285 114.118 115.700 -0.495 0.000 2.655 69 S HA 0.265 4.734 4.470 -0.002 0.000 0.266 69 S C -0.779 173.516 174.600 -0.508 0.000 1.149 69 S CA -0.724 57.251 58.200 -0.375 0.000 0.818 69 S CB 0.857 63.998 63.200 -0.098 0.000 1.130 69 S HN -0.185 nan 8.310 nan 0.000 0.476 70 D N 1.408 121.787 120.400 -0.034 0.000 2.378 70 D HA 0.085 4.723 4.640 -0.002 0.000 0.227 70 D C 1.398 177.732 176.300 0.056 0.000 1.012 70 D CA 1.393 55.476 54.000 0.138 0.000 0.905 70 D CB -0.100 40.897 40.800 0.329 0.000 0.895 70 D HN 0.596 nan 8.370 nan 0.000 0.532 71 S N -1.027 114.663 115.700 -0.017 0.000 2.650 71 S HA 0.132 4.600 4.470 -0.002 0.000 0.240 71 S C 0.023 174.595 174.600 -0.047 0.000 1.007 71 S CA -0.603 57.595 58.200 -0.003 0.000 0.984 71 S CB 0.824 64.038 63.200 0.023 0.000 0.910 71 S HN -0.083 nan 8.310 nan 0.000 0.509 72 D N 1.585 121.913 120.400 -0.120 0.000 2.337 72 D HA 0.408 5.046 4.640 -0.002 0.000 0.238 72 D C -0.500 175.680 176.300 -0.200 0.000 1.331 72 D CA -0.174 53.766 54.000 -0.101 0.000 0.967 72 D CB 0.782 41.561 40.800 -0.036 0.000 1.382 72 D HN 0.536 nan 8.370 nan 0.000 0.549 73 M N 0.945 120.370 119.600 -0.292 0.000 2.755 73 M HA 0.945 5.423 4.480 -0.002 0.000 0.273 73 M C -0.416 175.402 176.300 -0.804 0.000 1.278 73 M CA -0.648 54.316 55.300 -0.559 0.000 0.819 73 M CB 2.120 34.439 32.600 -0.467 0.000 1.694 73 M HN 0.282 nan 8.290 nan 0.000 0.460 74 G N 0.096 108.205 108.800 -1.151 0.000 2.398 74 G HA2 0.455 4.413 3.960 -0.002 0.000 0.251 74 G HA3 0.455 4.413 3.960 -0.002 0.000 0.251 74 G C -2.915 171.644 174.900 -0.569 0.000 1.277 74 G CA -0.237 44.252 45.100 -1.018 0.000 0.927 74 G HN 1.478 nan 8.290 nan 0.000 0.477 75 W N -1.552 119.697 121.300 -0.085 0.000 3.146 75 W HA 0.734 5.393 4.660 -0.003 0.000 0.319 75 W C -1.328 175.378 176.519 0.312 0.000 1.258 75 W CA -1.337 56.102 57.345 0.158 0.000 1.189 75 W CB 1.209 30.721 29.460 0.086 0.000 1.412 75 W HN 0.594 nan 8.180 nan 0.000 0.567 76 V N 2.207 122.464 119.914 0.573 0.000 2.531 76 V HA 0.632 4.750 4.120 -0.002 0.000 0.301 76 V C -1.090 175.297 176.094 0.487 0.000 1.034 76 V CA -0.538 61.972 62.300 0.351 0.000 0.865 76 V CB 0.818 32.781 31.823 0.234 0.000 0.995 76 V HN 0.746 nan 8.190 nan 0.000 0.424 77 W N 3.732 125.184 121.300 0.253 0.000 2.962 77 W HA 0.835 5.493 4.660 -0.003 0.000 0.341 77 W C -1.094 175.507 176.519 0.137 0.000 1.155 77 W CA -1.164 56.315 57.345 0.223 0.000 1.165 77 W CB 1.541 31.198 29.460 0.328 0.000 1.435 77 W HN 0.465 nan 8.180 nan 0.000 0.546 78 N N 1.738 120.596 118.700 0.264 0.000 2.558 78 N HA 0.304 5.042 4.740 -0.002 0.000 0.285 78 N C -2.368 173.114 175.510 -0.047 0.000 1.112 78 N CA -0.619 52.514 53.050 0.138 0.000 0.857 78 N CB 0.888 39.414 38.487 0.064 0.000 1.376 78 N HN 0.653 nan 8.380 nan 0.000 0.526 79 W N 5.376 126.909 121.300 0.388 0.000 2.104 79 W HA 0.364 5.023 4.660 -0.001 0.000 0.291 79 W C -2.232 174.421 176.519 0.224 0.000 0.936 79 W CA -1.563 55.952 57.345 0.283 0.000 1.856 79 W CB 1.676 31.252 29.460 0.194 0.000 2.036 79 W HN 0.322 nan 8.180 nan 0.000 0.393 80 P HA 0.037 nan 4.420 nan 0.000 0.267 80 P C -0.101 177.345 177.300 0.244 0.000 1.328 80 P CA 0.907 64.155 63.100 0.246 0.000 0.990 80 P CB 1.295 33.095 31.700 0.166 0.000 1.168 81 S N 2.971 118.815 115.700 0.239 0.000 2.535 81 S HA 0.328 4.797 4.470 -0.002 0.000 0.272 81 S C 0.369 175.068 174.600 0.166 0.000 1.149 81 S CA -0.676 57.645 58.200 0.201 0.000 0.888 81 S CB 0.898 64.231 63.200 0.222 0.000 1.110 81 S HN 0.207 nan 8.310 nan 0.000 0.463 82 N N 0.716 119.493 118.700 0.128 0.000 2.415 82 N HA 0.099 4.837 4.740 -0.002 0.000 0.174 82 N C 0.500 176.067 175.510 0.095 0.000 1.048 82 N CA 0.535 53.648 53.050 0.105 0.000 0.895 82 N CB 0.317 38.854 38.487 0.082 0.000 1.036 82 N HN 0.787 nan 8.380 nan 0.000 0.449 83 T N -1.060 113.551 114.554 0.095 0.000 2.856 83 T HA 0.064 4.413 4.350 -0.002 0.000 0.306 83 T C 1.223 175.984 174.700 0.102 0.000 1.062 83 T CA -0.333 61.816 62.100 0.081 0.000 1.083 83 T CB 1.210 70.120 68.868 0.070 0.000 0.984 83 T HN 0.105 nan 8.240 nan 0.000 0.542 84 S N -0.532 115.224 115.700 0.093 0.000 2.577 84 S HA 0.168 4.637 4.470 -0.002 0.000 0.219 84 S C 0.913 175.654 174.600 0.235 0.000 0.962 84 S CA -0.260 58.016 58.200 0.128 0.000 0.921 84 S CB -1.008 62.218 63.200 0.042 0.000 0.789 84 S HN 1.096 nan 8.310 nan 0.000 0.497 85 T N 0.659 115.305 114.554 0.153 0.000 2.918 85 T HA 0.459 4.808 4.350 -0.002 0.000 0.302 85 T C 0.251 174.964 174.700 0.021 0.000 1.045 85 T CA -0.667 61.500 62.100 0.112 0.000 1.114 85 T CB 0.774 69.655 68.868 0.021 0.000 0.965 85 T HN 0.068 nan 8.240 nan 0.000 0.540 86 V N 4.230 124.058 119.914 -0.144 0.000 2.529 86 V HA 0.103 4.222 4.120 -0.002 0.000 0.292 86 V C 1.296 177.042 176.094 -0.581 0.000 1.028 86 V CA -0.238 61.656 62.300 -0.678 0.000 1.074 86 V CB 0.429 31.851 31.823 -0.668 0.000 0.958 86 V HN 0.865 nan 8.190 nan 0.000 0.481 87 K N 3.145 122.989 120.400 -0.926 0.000 2.284 87 K HA 0.467 4.786 4.320 -0.002 0.000 0.198 87 K C 0.436 176.143 176.600 -1.488 0.000 1.048 87 K CA 0.929 56.499 56.287 -1.195 0.000 0.987 87 K CB 0.552 32.012 32.500 -1.733 0.000 0.800 87 K HN 0.796 nan 8.250 nan 0.000 0.486 88 A N 0.067 121.965 122.820 -1.537 0.000 2.597 88 A HA 0.525 4.844 4.320 -0.002 0.000 0.292 88 A C -2.064 174.722 177.584 -1.331 0.000 1.057 88 A CA -0.631 50.542 52.037 -1.441 0.000 0.674 88 A CB 0.804 19.180 19.000 -1.040 0.000 1.278 88 A HN 0.131 nan 8.150 nan 0.000 0.416 89 Y N 1.688 121.180 120.300 -1.346 0.000 2.497 89 Y HA 0.420 4.969 4.550 -0.003 0.000 0.333 89 Y C -2.772 172.600 175.900 -0.880 0.000 1.046 89 Y CA -2.603 54.885 58.100 -1.020 0.000 1.160 89 Y CB 1.232 39.172 38.460 -0.866 0.000 1.123 89 Y HN 0.448 nan 8.280 nan 0.000 0.638 90 P HA 0.136 nan 4.420 nan 0.000 0.264 90 P C -0.436 175.674 177.300 -1.985 0.000 1.183 90 P CA 0.787 62.966 63.100 -1.535 0.000 0.763 90 P CB 1.455 32.035 31.700 -1.866 0.000 0.807 91 S N 1.827 116.561 115.700 -1.610 0.000 2.588 91 S HA 0.486 4.955 4.470 -0.002 0.000 0.269 91 S C -0.452 173.770 174.600 -0.629 0.000 1.157 91 S CA -0.606 56.887 58.200 -1.178 0.000 0.824 91 S CB 0.903 63.434 63.200 -1.114 0.000 1.126 91 S HN 0.275 nan 8.310 nan 0.000 0.464 92 I N 1.858 122.178 120.570 -0.417 0.000 2.353 92 I HA 0.499 4.667 4.170 -0.002 0.000 0.293 92 I C -0.772 175.134 176.117 -0.353 0.000 0.992 92 I CA -0.681 60.382 61.300 -0.394 0.000 1.268 92 I CB 1.404 38.927 38.000 -0.796 0.000 1.387 92 I HN 0.200 nan 8.210 nan 0.000 0.478 93 V N 4.828 124.503 119.914 -0.398 0.000 2.495 93 V HA 0.395 4.514 4.120 -0.002 0.000 0.298 93 V C -0.148 175.890 176.094 -0.094 0.000 1.031 93 V CA -0.422 61.673 62.300 -0.341 0.000 0.871 93 V CB 1.812 33.117 31.823 -0.864 0.000 0.988 93 V HN 0.766 nan 8.190 nan 0.000 0.432 94 S N 3.054 118.904 115.700 0.251 0.000 2.519 94 S HA 0.820 5.288 4.470 -0.002 0.000 0.309 94 S C 0.263 175.116 174.600 0.420 0.000 1.100 94 S CA 0.635 59.131 58.200 0.493 0.000 1.059 94 S CB 1.015 64.719 63.200 0.839 0.000 1.008 94 S HN 1.818 nan 8.310 nan 0.000 0.478 95 G N 4.659 113.763 108.800 0.508 0.000 2.578 95 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.232 95 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.232 95 G C -0.569 174.593 174.900 0.438 0.000 1.176 95 G CA -0.098 45.362 45.100 0.599 0.000 0.968 95 G HN 1.017 nan 8.290 nan 0.000 0.583 96 W N 1.870 123.239 121.300 0.115 0.000 2.381 96 W HA 0.765 5.424 4.660 -0.002 0.000 0.329 96 W C -0.058 176.452 176.519 -0.015 0.000 1.157 96 W CA -0.098 57.153 57.345 -0.156 0.000 1.240 96 W CB 0.908 30.051 29.460 -0.528 0.000 1.199 96 W HN 0.828 nan 8.180 nan 0.000 0.579 97 H N 5.878 124.396 119.070 -0.920 0.000 2.941 97 H HA 0.113 4.667 4.556 -0.003 0.000 0.291 97 H C -0.709 173.894 175.328 -1.210 0.000 1.361 97 H CA -0.888 54.500 56.048 -1.100 0.000 1.606 97 H CB -0.375 29.186 29.762 -0.335 0.000 1.848 97 H HN 0.687 nan 8.280 nan 0.000 0.601 98 W N 3.562 123.302 121.300 -2.601 0.000 6.719 98 W HA -0.249 4.410 4.660 -0.002 0.000 0.406 98 W C -0.596 175.556 176.519 -0.611 0.000 1.551 98 W CA 1.568 58.216 57.345 -1.161 0.000 1.103 98 W CB -2.105 26.957 29.460 -0.664 0.000 2.735 98 W HN 0.584 nan 8.180 nan 0.000 1.586 99 T N -3.663 110.491 114.554 -0.667 0.000 2.942 99 T HA 0.421 4.770 4.350 -0.002 0.000 0.289 99 T C 1.147 175.896 174.700 0.082 0.000 1.044 99 T CA -0.200 61.784 62.100 -0.192 0.000 1.023 99 T CB 2.023 70.756 68.868 -0.225 0.000 1.123 99 T HN 0.238 nan 8.240 nan 0.000 0.512 100 E N 0.461 120.799 120.200 0.231 0.000 2.267 100 E HA 0.130 4.478 4.350 -0.002 0.000 0.197 100 E C 0.989 177.684 176.600 0.158 0.000 0.998 100 E CA 0.880 57.489 56.400 0.348 0.000 0.830 100 E CB -0.218 29.669 29.700 0.313 0.000 0.751 100 E HN 0.827 nan 8.360 nan 0.000 0.491 101 G N -0.741 108.097 108.800 0.064 0.000 2.772 101 G HA2 0.449 4.408 3.960 -0.002 0.000 0.284 101 G HA3 0.449 4.408 3.960 -0.002 0.000 0.284 101 G C -1.724 173.089 174.900 -0.144 0.000 1.217 101 G CA -0.894 44.204 45.100 -0.003 0.000 0.831 101 G HN 0.103 nan 8.290 nan 0.000 0.523 102 Y N 0.413 120.843 120.300 0.216 0.000 2.499 102 Y HA 0.539 5.087 4.550 -0.002 0.000 0.347 102 Y C 0.866 176.902 175.900 0.227 0.000 0.987 102 Y CA -0.616 57.640 58.100 0.260 0.000 1.044 102 Y CB 1.892 40.501 38.460 0.248 0.000 1.245 102 Y HN 0.657 nan 8.280 nan 0.000 0.461 103 T N -0.385 114.420 114.554 0.418 0.000 2.940 103 T HA 0.443 4.791 4.350 -0.002 0.000 0.309 103 T C 0.480 175.319 174.700 0.232 0.000 1.056 103 T CA -0.613 61.683 62.100 0.328 0.000 1.137 103 T CB 0.578 69.657 68.868 0.351 0.000 0.976 103 T HN 0.876 nan 8.240 nan 0.000 0.547 104 A N 2.088 124.996 122.820 0.146 0.000 2.520 104 A HA 0.515 4.833 4.320 -0.002 0.000 0.245 104 A C 1.741 179.343 177.584 0.029 0.000 1.072 104 A CA 0.051 52.133 52.037 0.074 0.000 0.761 104 A CB -1.247 17.772 19.000 0.032 0.000 1.004 104 A HN 2.378 nan 8.150 nan 0.000 0.499 105 G N 1.597 110.404 108.800 0.011 0.000 2.175 105 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.265 105 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.265 105 G C 1.236 176.105 174.900 -0.053 0.000 0.979 105 G CA 1.454 46.534 45.100 -0.033 0.000 0.663 105 G HN 2.046 nan 8.290 nan 0.000 0.533 106 S N -0.916 114.788 115.700 0.007 0.000 2.423 106 S HA 0.304 4.773 4.470 -0.002 0.000 0.231 106 S C 2.523 176.997 174.600 -0.209 0.000 1.014 106 S CA 1.652 59.872 58.200 0.033 0.000 0.965 106 S CB -0.195 63.204 63.200 0.332 0.000 0.785 106 S HN 2.405 nan 8.310 nan 0.000 0.495 107 G N 0.012 108.680 108.800 -0.221 0.000 2.175 107 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.244 107 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.244 107 G C -0.141 174.474 174.900 -0.474 0.000 0.982 107 G CA 0.132 45.008 45.100 -0.373 0.000 0.641 107 G HN 0.487 nan 8.290 nan 0.000 0.527 108 F N 2.509 122.479 119.950 0.033 0.000 2.422 108 F HA 0.621 5.146 4.527 -0.002 0.000 0.333 108 F C -1.352 174.207 175.800 -0.403 0.000 1.095 108 F CA -2.642 55.348 58.000 -0.016 0.000 1.038 108 F CB 1.539 40.667 39.000 0.213 0.000 1.156 108 F HN -0.119 nan 8.300 nan 0.000 0.483 109 P HA 0.216 nan 4.420 nan 0.000 0.279 109 P C -0.826 176.564 177.300 0.150 0.000 1.252 109 P CA -0.404 62.670 63.100 -0.044 0.000 0.811 109 P CB 1.850 33.373 31.700 -0.295 0.000 1.035 110 T N 0.778 115.532 114.554 0.335 0.000 2.879 110 T HA 0.299 4.647 4.350 -0.002 0.000 0.290 110 T C -0.433 174.359 174.700 0.153 0.000 0.993 110 T CA -0.744 61.484 62.100 0.215 0.000 0.975 110 T CB 0.600 69.529 68.868 0.101 0.000 0.981 110 T HN 0.327 nan 8.240 nan 0.000 0.439 111 R N 4.661 125.134 120.500 -0.045 0.000 2.389 111 R HA 0.313 4.651 4.340 -0.002 0.000 0.295 111 R C 1.541 177.714 176.300 -0.211 0.000 1.075 111 R CA -0.310 55.514 56.100 -0.460 0.000 1.005 111 R CB 0.424 30.334 30.300 -0.650 0.000 0.987 111 R HN 0.730 nan 8.270 nan 0.000 0.452 112 L N 2.312 123.419 121.223 -0.193 0.000 2.079 112 L HA -0.245 4.093 4.340 -0.002 0.000 0.210 112 L C 2.286 179.103 176.870 -0.088 0.000 1.081 112 L CA 1.798 56.585 54.840 -0.090 0.000 0.752 112 L CB -0.437 41.583 42.059 -0.064 0.000 0.896 112 L HN 0.754 nan 8.230 nan 0.000 0.433 113 S N -1.491 114.136 115.700 -0.122 0.000 2.469 113 S HA -0.162 4.307 4.470 -0.002 0.000 0.238 113 S C 1.332 175.889 174.600 -0.070 0.000 0.998 113 S CA 1.087 59.234 58.200 -0.089 0.000 0.957 113 S CB -0.371 62.772 63.200 -0.095 0.000 0.764 113 S HN 0.389 nan 8.310 nan 0.000 0.514 114 D N 1.076 121.431 120.400 -0.076 0.000 2.347 114 D HA 0.023 4.661 4.640 -0.002 0.000 0.215 114 D C 0.486 176.765 176.300 -0.035 0.000 0.976 114 D CA 0.444 54.414 54.000 -0.049 0.000 0.884 114 D CB -0.252 40.522 40.800 -0.044 0.000 0.915 114 D HN 0.215 nan 8.370 nan 0.000 0.526 115 Q N 0.078 119.857 119.800 -0.034 0.000 2.475 115 Q HA -0.173 4.165 4.340 -0.002 0.000 0.280 115 Q C -0.437 175.554 176.000 -0.016 0.000 1.234 115 Q CA 0.731 56.520 55.803 -0.023 0.000 0.873 115 Q CB -1.273 27.450 28.738 -0.025 0.000 1.256 115 Q HN 0.311 nan 8.270 nan 0.000 0.475 116 K N 1.332 121.725 120.400 -0.013 0.000 2.326 116 K HA 0.198 4.516 4.320 -0.002 0.000 0.275 116 K C 0.660 177.258 176.600 -0.003 0.000 1.018 116 K CA -0.293 55.986 56.287 -0.014 0.000 0.962 116 K CB 0.397 32.884 32.500 -0.022 0.000 0.953 116 K HN 0.131 nan 8.250 nan 0.000 0.475 117 N N 2.120 120.814 118.700 -0.009 0.000 2.518 117 N HA 0.141 4.879 4.740 -0.002 0.000 0.266 117 N C -0.048 175.461 175.510 -0.001 0.000 1.196 117 N CA 0.108 53.157 53.050 -0.002 0.000 0.947 117 N CB 0.726 39.210 38.487 -0.006 0.000 1.098 117 N HN 0.360 nan 8.380 nan 0.000 0.450 118 I N 1.993 122.574 120.570 0.018 0.000 2.595 118 I HA 0.182 4.350 4.170 -0.002 0.000 0.275 118 I C -0.491 175.630 176.117 0.008 0.000 1.092 118 I CA -0.542 60.778 61.300 0.033 0.000 1.145 118 I CB 0.411 38.483 38.000 0.120 0.000 1.276 118 I HN 0.229 nan 8.210 nan 0.000 0.497 119 N N 3.427 122.118 118.700 -0.015 0.000 2.499 119 N HA 0.455 5.194 4.740 -0.002 0.000 0.281 119 N C -0.161 175.305 175.510 -0.073 0.000 1.098 119 N CA -0.183 52.848 53.050 -0.031 0.000 0.979 119 N CB 1.281 39.755 38.487 -0.022 0.000 1.121 119 N HN 0.502 nan 8.380 nan 0.000 0.466 120 T N -1.182 113.308 114.554 -0.106 0.000 2.893 120 T HA 0.571 4.919 4.350 -0.002 0.000 0.293 120 T C -0.849 173.790 174.700 -0.102 0.000 1.027 120 T CA -1.020 60.974 62.100 -0.176 0.000 0.988 120 T CB 1.497 70.199 68.868 -0.276 0.000 1.043 120 T HN 0.285 nan 8.240 nan 0.000 0.461 121 K N 1.421 121.739 120.400 -0.138 0.000 2.427 121 K HA 0.787 5.105 4.320 -0.002 0.000 0.252 121 K C -1.599 174.996 176.600 -0.008 0.000 0.931 121 K CA -0.983 55.287 56.287 -0.029 0.000 0.793 121 K CB 2.845 35.331 32.500 -0.024 0.000 1.211 121 K HN 0.512 nan 8.250 nan 0.000 0.426 122 V N 1.180 121.141 119.914 0.080 0.000 2.971 122 V HA 0.586 4.704 4.120 -0.002 0.000 0.309 122 V C -1.609 174.546 176.094 0.101 0.000 1.130 122 V CA -0.332 62.004 62.300 0.059 0.000 0.964 122 V CB 2.438 34.116 31.823 -0.242 0.000 1.029 122 V HN 0.812 nan 8.190 nan 0.000 0.427 123 S N 5.297 121.066 115.700 0.115 0.000 2.557 123 S HA 0.876 5.344 4.470 -0.002 0.000 0.291 123 S C -1.560 173.134 174.600 0.157 0.000 1.116 123 S CA -0.469 57.798 58.200 0.111 0.000 0.992 123 S CB 1.535 64.770 63.200 0.059 0.000 1.028 123 S HN 1.018 nan 8.310 nan 0.000 0.484 124 Y N -0.475 119.831 120.300 0.011 0.000 2.670 124 Y HA 0.844 5.392 4.550 -0.003 0.000 0.334 124 Y C -0.973 174.949 175.900 0.036 0.000 1.185 124 Y CA -1.225 56.880 58.100 0.009 0.000 1.053 124 Y CB 0.865 39.358 38.460 0.055 0.000 1.298 124 Y HN 0.592 nan 8.280 nan 0.000 0.459 125 S N 1.341 117.057 115.700 0.028 0.000 2.572 125 S HA 0.765 5.234 4.470 -0.002 0.000 0.274 125 S C -1.558 173.119 174.600 0.128 0.000 1.150 125 S CA -0.667 57.516 58.200 -0.029 0.000 0.944 125 S CB 1.111 64.276 63.200 -0.057 0.000 1.071 125 S HN 0.793 nan 8.310 nan 0.000 0.479 126 I N 2.211 122.889 120.570 0.179 0.000 2.460 126 I HA 0.578 4.747 4.170 -0.002 0.000 0.298 126 I C -0.026 176.118 176.117 0.045 0.000 0.989 126 I CA -0.525 60.860 61.300 0.142 0.000 1.173 126 I CB 2.118 40.271 38.000 0.256 0.000 1.338 126 I HN 0.733 nan 8.210 nan 0.000 0.456 127 S N 4.942 120.600 115.700 -0.069 0.000 2.733 127 S HA 0.859 5.327 4.470 -0.002 0.000 0.307 127 S C -0.818 173.662 174.600 -0.199 0.000 1.127 127 S CA -0.288 57.861 58.200 -0.085 0.000 1.097 127 S CB 0.681 63.829 63.200 -0.086 0.000 1.003 127 S HN 0.767 nan 8.310 nan 0.000 0.477 128 A N 4.063 126.816 122.820 -0.111 0.000 2.601 128 A HA 0.759 5.078 4.320 -0.002 0.000 0.291 128 A C -0.939 176.721 177.584 0.126 0.000 1.075 128 A CA -0.999 50.952 52.037 -0.144 0.000 0.671 128 A CB 1.056 19.841 19.000 -0.359 0.000 1.277 128 A HN 0.799 nan 8.150 nan 0.000 0.417 129 N N -0.391 118.414 118.700 0.175 0.000 2.813 129 N HA 0.828 5.567 4.740 -0.002 0.000 0.320 129 N C 0.688 176.461 175.510 0.439 0.000 1.315 129 N CA 0.367 53.586 53.050 0.282 0.000 0.871 129 N CB 0.436 39.023 38.487 0.167 0.000 1.241 129 N HN 2.281 nan 8.380 nan 0.000 0.602 130 G N -1.327 107.676 108.800 0.338 0.000 2.512 130 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.240 130 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.240 130 G C -1.166 173.923 174.900 0.316 0.000 1.246 130 G CA 0.168 45.469 45.100 0.335 0.000 0.919 130 G HN 0.935 nan 8.290 nan 0.000 0.577 131 T N 1.217 115.980 114.554 0.349 0.000 2.840 131 T HA 0.717 5.066 4.350 -0.002 0.000 0.287 131 T C -0.714 174.224 174.700 0.396 0.000 0.991 131 T CA 0.517 62.722 62.100 0.176 0.000 0.964 131 T CB 1.184 70.107 68.868 0.092 0.000 0.954 131 T HN 1.481 nan 8.240 nan 0.000 0.438 132 Y N 1.024 121.482 120.300 0.263 0.000 2.750 132 Y HA 0.752 5.300 4.550 -0.002 0.000 0.335 132 Y C -1.179 174.812 175.900 0.151 0.000 1.252 132 Y CA -1.558 56.681 58.100 0.232 0.000 1.064 132 Y CB 0.819 39.369 38.460 0.149 0.000 1.321 132 Y HN 0.594 nan 8.280 nan 0.000 0.451 133 N N 0.766 119.584 118.700 0.197 0.000 2.902 133 N HA 0.832 5.571 4.740 -0.002 0.000 0.268 133 N C -1.944 173.579 175.510 0.021 0.000 1.450 133 N CA -0.625 52.447 53.050 0.037 0.000 0.819 133 N CB 1.854 40.080 38.487 -0.434 0.000 1.540 133 N HN 1.154 nan 8.380 nan 0.000 0.545 134 A N -0.804 121.996 122.820 -0.033 0.000 2.335 134 A HA 0.898 5.217 4.320 -0.002 0.000 0.304 134 A C -1.178 176.235 177.584 -0.285 0.000 1.118 134 A CA -0.316 51.551 52.037 -0.284 0.000 0.757 134 A CB 0.405 19.238 19.000 -0.278 0.000 1.188 134 A HN 1.164 nan 8.150 nan 0.000 0.460 135 A N 1.848 124.336 122.820 -0.553 0.000 2.547 135 A HA 0.679 4.998 4.320 -0.002 0.000 0.297 135 A C -1.346 176.116 177.584 -0.204 0.000 1.056 135 A CA -0.535 51.353 52.037 -0.248 0.000 0.688 135 A CB 0.606 19.329 19.000 -0.462 0.000 1.282 135 A HN 0.733 nan 8.150 nan 0.000 0.400 136 Y N 1.123 121.534 120.300 0.184 0.000 2.497 136 Y HA 0.317 4.866 4.550 -0.002 0.000 0.334 136 Y C 0.219 176.145 175.900 0.043 0.000 1.199 136 Y CA 1.088 59.320 58.100 0.219 0.000 1.425 136 Y CB 0.745 39.315 38.460 0.183 0.000 1.291 136 Y HN 0.565 nan 8.280 nan 0.000 0.562 137 D N 3.060 123.585 120.400 0.209 0.000 2.502 137 D HA 0.448 5.087 4.640 -0.002 0.000 0.249 137 D C -1.172 175.044 176.300 -0.140 0.000 1.092 137 D CA -0.319 53.621 54.000 -0.101 0.000 0.839 137 D CB 1.347 42.076 40.800 -0.118 0.000 1.264 137 D HN 0.264 nan 8.370 nan 0.000 0.511 138 I N 2.305 122.683 120.570 -0.321 0.000 2.436 138 I HA 0.420 4.588 4.170 -0.002 0.000 0.289 138 I C -0.867 175.050 176.117 -0.333 0.000 1.010 138 I CA -0.546 60.635 61.300 -0.198 0.000 1.098 138 I CB 1.411 39.368 38.000 -0.071 0.000 1.266 138 I HN 0.164 nan 8.210 nan 0.000 0.434 139 W N 6.727 128.031 121.300 0.008 0.000 2.573 139 W HA 0.747 5.405 4.660 -0.003 0.000 0.326 139 W C -1.057 175.381 176.519 -0.135 0.000 1.049 139 W CA -0.688 56.597 57.345 -0.101 0.000 1.220 139 W CB 1.395 30.820 29.460 -0.058 0.000 1.373 139 W HN 0.141 nan 8.180 nan 0.000 0.507 140 L N 2.732 123.975 121.223 0.033 0.000 2.341 140 L HA 0.592 4.931 4.340 -0.002 0.000 0.267 140 L C -0.516 176.199 176.870 -0.257 0.000 1.009 140 L CA -0.807 54.029 54.840 -0.006 0.000 0.819 140 L CB 1.698 43.801 42.059 0.073 0.000 1.323 140 L HN 0.419 nan 8.230 nan 0.000 0.425 141 H N -0.575 118.463 119.070 -0.053 0.000 2.946 141 H HA 0.410 4.964 4.556 -0.003 0.000 0.365 141 H C 0.088 175.444 175.328 0.047 0.000 1.197 141 H CA -0.688 55.294 56.048 -0.110 0.000 1.131 141 H CB 1.330 30.910 29.762 -0.303 0.000 1.849 141 H HN 0.406 nan 8.280 nan 0.000 0.555 142 N N -0.415 118.385 118.700 0.167 0.000 2.409 142 N HA -0.061 4.678 4.740 -0.002 0.000 0.179 142 N C 0.347 175.981 175.510 0.206 0.000 1.032 142 N CA 0.675 53.830 53.050 0.175 0.000 0.898 142 N CB 0.368 38.915 38.487 0.101 0.000 0.971 142 N HN 0.464 nan 8.380 nan 0.000 0.441 143 T N 0.758 115.347 114.554 0.058 0.000 2.928 143 T HA 0.147 4.496 4.350 -0.002 0.000 0.284 143 T C 0.907 175.314 174.700 -0.488 0.000 1.008 143 T CA -0.763 61.247 62.100 -0.150 0.000 1.057 143 T CB 0.674 69.430 68.868 -0.187 0.000 1.018 143 T HN 0.198 nan 8.240 nan 0.000 0.493 144 N N 2.775 120.995 118.700 -0.801 0.000 2.322 144 N HA 0.059 4.797 4.740 -0.002 0.000 0.194 144 N C 0.011 175.311 175.510 -0.350 0.000 1.126 144 N CA 0.003 52.508 53.050 -0.907 0.000 0.845 144 N CB 0.078 37.921 38.487 -1.073 0.000 0.976 144 N HN 0.548 nan 8.380 nan 0.000 0.475 145 K N 0.597 120.847 120.400 -0.249 0.000 3.237 145 K HA 0.362 4.681 4.320 -0.002 0.000 0.197 145 K C -0.737 175.715 176.600 -0.246 0.000 1.133 145 K CA -0.440 55.776 56.287 -0.118 0.000 0.944 145 K CB 1.194 33.630 32.500 -0.107 0.000 0.952 145 K HN 0.179 nan 8.250 nan 0.000 0.515 146 A N 0.866 123.422 122.820 -0.440 0.000 2.488 146 A HA 0.217 4.535 4.320 -0.002 0.000 0.249 146 A C 0.276 177.576 177.584 -0.473 0.000 1.083 146 A CA 0.245 51.737 52.037 -0.908 0.000 0.768 146 A CB 0.634 18.344 19.000 -2.151 0.000 1.017 146 A HN 0.343 nan 8.150 nan 0.000 0.496 147 S N 0.721 116.242 115.700 -0.298 0.000 2.786 147 S HA 0.507 4.976 4.470 -0.002 0.000 0.307 147 S C 0.856 175.487 174.600 0.052 0.000 1.121 147 S CA 0.012 58.126 58.200 -0.144 0.000 0.975 147 S CB 0.245 63.153 63.200 -0.487 0.000 1.220 147 S HN 0.984 nan 8.310 nan 0.000 0.550 148 W N 1.118 122.459 121.300 0.069 0.000 2.421 148 W HA 0.056 4.715 4.660 -0.002 0.000 0.270 148 W C 0.650 177.263 176.519 0.157 0.000 1.233 148 W CA 1.328 58.705 57.345 0.053 0.000 1.226 148 W CB -0.437 29.032 29.460 0.015 0.000 1.121 148 W HN 0.641 nan 8.180 nan 0.000 0.579 149 D N -0.148 120.108 120.400 -0.239 0.000 2.501 149 D HA 0.093 4.731 4.640 -0.002 0.000 0.224 149 D C -0.269 176.011 176.300 -0.032 0.000 1.202 149 D CA -0.300 53.684 54.000 -0.028 0.000 0.829 149 D CB -0.540 40.176 40.800 -0.140 0.000 1.023 149 D HN -0.043 nan 8.370 nan 0.000 0.499 150 S N 0.901 116.552 115.700 -0.082 0.000 2.411 150 S HA 0.547 5.015 4.470 -0.002 0.000 0.304 150 S C 0.443 175.018 174.600 -0.043 0.000 1.098 150 S CA -0.697 57.429 58.200 -0.123 0.000 1.068 150 S CB 0.586 63.573 63.200 -0.354 0.000 1.032 150 S HN 0.497 nan 8.310 nan 0.000 0.511 151 A N 5.788 128.643 122.820 0.059 0.000 2.546 151 A HA 0.373 4.691 4.320 -0.002 0.000 0.243 151 A C -2.200 175.281 177.584 -0.172 0.000 1.063 151 A CA -0.970 51.127 52.037 0.100 0.000 0.757 151 A CB -0.416 18.761 19.000 0.296 0.000 0.991 151 A HN 0.410 nan 8.150 nan 0.000 0.503 152 P HA 0.096 nan 4.420 nan 0.000 0.270 152 P C 1.182 178.321 177.300 -0.268 0.000 1.223 152 P CA 0.404 62.928 63.100 -0.961 0.000 0.785 152 P CB 0.541 31.669 31.700 -0.953 0.000 0.923 153 T N -2.683 111.733 114.554 -0.230 0.000 2.978 153 T HA 0.073 4.422 4.350 -0.002 0.000 0.262 153 T C -0.061 174.743 174.700 0.174 0.000 1.063 153 T CA 0.703 62.834 62.100 0.052 0.000 1.140 153 T CB -0.402 68.498 68.868 0.053 0.000 0.886 153 T HN 0.353 nan 8.240 nan 0.000 0.470 154 D N -0.356 120.110 120.400 0.110 0.000 2.661 154 D HA 0.482 5.120 4.640 -0.002 0.000 0.228 154 D C -1.394 174.975 176.300 0.116 0.000 1.210 154 D CA -0.653 53.475 54.000 0.214 0.000 0.826 154 D CB 1.882 42.883 40.800 0.334 0.000 1.542 154 D HN 0.224 nan 8.370 nan 0.000 0.447 155 Q N 1.485 121.351 119.800 0.109 0.000 2.337 155 Q HA 0.618 4.956 4.340 -0.002 0.000 0.270 155 Q C -1.596 174.412 176.000 0.014 0.000 1.043 155 Q CA -0.676 55.015 55.803 -0.188 0.000 0.794 155 Q CB 1.576 30.128 28.738 -0.310 0.000 1.281 155 Q HN 0.519 nan 8.270 nan 0.000 0.446 156 I N 4.077 124.625 120.570 -0.038 0.000 2.406 156 I HA 0.412 4.580 4.170 -0.002 0.000 0.290 156 I C -0.431 175.721 176.117 0.058 0.000 0.999 156 I CA -0.635 60.767 61.300 0.169 0.000 1.124 156 I CB 1.802 39.939 38.000 0.228 0.000 1.289 156 I HN 0.547 nan 8.210 nan 0.000 0.441 157 M N 6.850 126.576 119.600 0.210 0.000 2.364 157 M HA 0.578 5.056 4.480 -0.002 0.000 0.334 157 M C -0.907 175.631 176.300 0.397 0.000 1.107 157 M CA -0.506 54.946 55.300 0.253 0.000 0.988 157 M CB 2.549 35.376 32.600 0.380 0.000 1.673 157 M HN 0.392 nan 8.290 nan 0.000 0.441 158 I N 2.300 123.068 120.570 0.330 0.000 2.448 158 I HA 0.293 4.461 4.170 -0.002 0.000 0.281 158 I C -1.513 174.942 176.117 0.564 0.000 1.027 158 I CA -0.495 60.956 61.300 0.252 0.000 1.111 158 I CB 1.055 38.854 38.000 -0.335 0.000 1.236 158 I HN 0.598 nan 8.210 nan 0.000 0.452 159 W N 6.763 128.267 121.300 0.341 0.000 2.335 159 W HA 0.414 5.073 4.660 -0.002 0.000 0.307 159 W C 0.705 177.523 176.519 0.498 0.000 1.117 159 W CA -0.828 56.727 57.345 0.350 0.000 1.228 159 W CB 0.498 30.123 29.460 0.276 0.000 1.240 159 W HN 0.435 nan 8.180 nan 0.000 0.468 160 L N 2.438 124.057 121.223 0.661 0.000 2.477 160 L HA 0.094 4.433 4.340 -0.002 0.000 0.220 160 L C 0.751 177.950 176.870 0.548 0.000 1.106 160 L CA 0.577 55.788 54.840 0.619 0.000 0.851 160 L CB -0.162 42.299 42.059 0.670 0.000 0.994 160 L HN 0.390 nan 8.230 nan 0.000 0.462 161 N N 0.519 119.524 118.700 0.509 0.000 2.371 161 N HA 0.139 4.877 4.740 -0.002 0.000 0.291 161 N C -1.788 173.977 175.510 0.424 0.000 1.053 161 N CA -0.256 53.061 53.050 0.445 0.000 0.870 161 N CB 1.849 40.635 38.487 0.498 0.000 1.503 161 N HN -0.152 nan 8.380 nan 0.000 0.485 162 N N 1.743 120.661 118.700 0.364 0.000 2.442 162 N HA 0.382 5.121 4.740 -0.002 0.000 0.274 162 N C -1.660 173.905 175.510 0.092 0.000 1.002 162 N CA -0.086 53.165 53.050 0.335 0.000 0.910 162 N CB 1.077 39.791 38.487 0.379 0.000 1.244 162 N HN 0.313 nan 8.380 nan 0.000 0.492 163 T N 3.913 118.396 114.554 -0.118 0.000 3.154 163 T HA 0.321 4.670 4.350 -0.002 0.000 0.381 163 T C -0.069 174.484 174.700 -0.246 0.000 1.368 163 T CA -0.474 61.440 62.100 -0.311 0.000 1.155 163 T CB -0.231 68.121 68.868 -0.860 0.000 1.120 163 T HN 0.615 nan 8.240 nan 0.000 0.570 164 N N 0.221 118.854 118.700 -0.111 0.000 2.878 164 N HA -0.157 4.581 4.740 -0.002 0.000 0.247 164 N C 0.121 175.544 175.510 -0.145 0.000 1.021 164 N CA 1.127 54.118 53.050 -0.098 0.000 0.873 164 N CB -1.240 37.200 38.487 -0.080 0.000 1.128 164 N HN 0.726 nan 8.380 nan 0.000 0.571 165 A N -0.202 122.537 122.820 -0.135 0.000 2.261 165 A HA 0.902 5.220 4.320 -0.002 0.000 0.323 165 A C 0.711 178.234 177.584 -0.101 0.000 1.107 165 A CA 0.255 52.133 52.037 -0.264 0.000 0.883 165 A CB 1.419 20.224 19.000 -0.324 0.000 1.251 165 A HN 0.363 nan 8.150 nan 0.000 0.502 166 G N -0.435 108.285 108.800 -0.133 0.000 2.659 166 G HA2 0.671 4.630 3.960 -0.002 0.000 0.296 166 G HA3 0.671 4.630 3.960 -0.002 0.000 0.296 166 G C -2.980 171.896 174.900 -0.040 0.000 1.369 166 G CA -1.134 43.874 45.100 -0.155 0.000 0.937 166 G HN 0.631 nan 8.290 nan 0.000 0.485 167 P HA 0.558 nan 4.420 nan 0.000 0.279 167 P C -0.095 177.159 177.300 -0.076 0.000 1.276 167 P CA -0.238 62.775 63.100 -0.145 0.000 0.801 167 P CB 1.345 32.661 31.700 -0.640 0.000 1.127 168 A N -0.298 122.534 122.820 0.021 0.000 2.351 168 A HA 0.621 4.940 4.320 -0.002 0.000 0.257 168 A C 0.743 178.320 177.584 -0.012 0.000 1.087 168 A CA 0.579 52.618 52.037 0.004 0.000 0.798 168 A CB -0.801 18.207 19.000 0.015 0.000 1.033 168 A HN 0.985 nan 8.150 nan 0.000 0.488 169 G N 0.081 108.884 108.800 0.005 0.000 2.582 169 G HA2 0.153 4.112 3.960 -0.002 0.000 0.222 169 G HA3 0.153 4.112 3.960 -0.002 0.000 0.222 169 G C -0.216 174.749 174.900 0.107 0.000 1.311 169 G CA -0.198 44.918 45.100 0.026 0.000 0.915 169 G HN 1.507 nan 8.290 nan 0.000 0.528 170 S N -0.831 114.944 115.700 0.124 0.000 2.503 170 S HA 0.591 5.059 4.470 -0.002 0.000 0.301 170 S C -0.505 174.216 174.600 0.202 0.000 1.087 170 S CA -0.352 57.950 58.200 0.169 0.000 1.042 170 S CB 1.620 64.862 63.200 0.070 0.000 1.043 170 S HN 1.070 nan 8.310 nan 0.000 0.489 171 Y N 2.836 123.174 120.300 0.063 0.000 2.620 171 Y HA 0.165 4.713 4.550 -0.003 0.000 0.330 171 Y C 0.686 176.490 175.900 -0.160 0.000 1.186 171 Y CA 0.458 58.372 58.100 -0.311 0.000 1.467 171 Y CB 0.239 38.547 38.460 -0.254 0.000 1.262 171 Y HN 0.394 nan 8.280 nan 0.000 0.550 172 V N 4.417 123.787 119.914 -0.907 0.000 2.721 172 V HA 0.167 4.285 4.120 -0.002 0.000 0.236 172 V C -0.198 175.407 176.094 -0.815 0.000 1.116 172 V CA 1.105 63.073 62.300 -0.553 0.000 1.148 172 V CB 0.059 31.852 31.823 -0.050 0.000 0.886 172 V HN 0.871 nan 8.190 nan 0.000 0.490 173 E N -1.487 118.148 120.200 -0.942 0.000 2.432 173 E HA 0.355 4.703 4.350 -0.002 0.000 0.279 173 E C -1.610 174.870 176.600 -0.200 0.000 1.099 173 E CA -0.707 55.415 56.400 -0.463 0.000 0.859 173 E CB 1.526 31.148 29.700 -0.130 0.000 1.402 173 E HN -0.008 nan 8.360 nan 0.000 0.451 174 T N 0.962 115.549 114.554 0.055 0.000 2.779 174 T HA 0.576 4.925 4.350 -0.002 0.000 0.280 174 T C -0.471 174.285 174.700 0.094 0.000 0.987 174 T CA -0.513 61.669 62.100 0.137 0.000 0.966 174 T CB 1.157 70.132 68.868 0.178 0.000 0.933 174 T HN 0.573 nan 8.240 nan 0.000 0.442 175 V N 0.507 120.489 119.914 0.113 0.000 3.102 175 V HA 0.884 5.003 4.120 -0.002 0.000 0.312 175 V C -0.174 175.993 176.094 0.121 0.000 1.135 175 V CA -1.052 61.288 62.300 0.068 0.000 1.022 175 V CB 2.085 33.867 31.823 -0.069 0.000 1.056 175 V HN 0.725 nan 8.190 nan 0.000 0.436 176 S N 1.960 117.700 115.700 0.066 0.000 2.429 176 S HA 0.792 5.261 4.470 -0.002 0.000 0.302 176 S C -0.706 173.931 174.600 0.062 0.000 1.115 176 S CA -0.511 57.734 58.200 0.075 0.000 1.095 176 S CB -0.299 62.914 63.200 0.022 0.000 0.987 176 S HN 0.643 nan 8.310 nan 0.000 0.474 177 I N 3.472 124.149 120.570 0.178 0.000 2.569 177 I HA 0.456 4.624 4.170 -0.002 0.000 0.290 177 I C 1.021 177.208 176.117 0.117 0.000 1.088 177 I CA -0.765 60.491 61.300 -0.074 0.000 1.047 177 I CB 1.888 39.476 38.000 -0.687 0.000 1.237 177 I HN 0.861 nan 8.210 nan 0.000 0.421 178 G N 3.853 112.657 108.800 0.007 0.000 2.233 178 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.270 178 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.270 178 G C 0.980 176.039 174.900 0.264 0.000 1.011 178 G CA 0.724 45.922 45.100 0.162 0.000 0.762 178 G HN 1.750 nan 8.290 nan 0.000 0.511 179 G N -2.289 106.592 108.800 0.134 0.000 2.136 179 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.242 179 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.242 179 G C 0.014 174.809 174.900 -0.174 0.000 0.989 179 G CA 1.017 46.111 45.100 -0.010 0.000 0.682 179 G HN 1.452 nan 8.290 nan 0.000 0.522 180 H N -0.498 118.577 119.070 0.009 0.000 2.747 180 H HA 0.733 5.287 4.556 -0.002 0.000 0.371 180 H C -0.016 175.051 175.328 -0.435 0.000 1.161 180 H CA 0.095 55.997 56.048 -0.244 0.000 1.167 180 H CB 1.916 31.460 29.762 -0.364 0.000 1.732 180 H HN 0.214 nan 8.280 nan 0.000 0.544 181 S N 1.866 117.323 115.700 -0.406 0.000 2.480 181 S HA 0.429 4.897 4.470 -0.002 0.000 0.286 181 S C -1.505 172.815 174.600 -0.467 0.000 1.180 181 S CA -0.657 57.364 58.200 -0.298 0.000 1.075 181 S CB 0.144 63.270 63.200 -0.123 0.000 0.996 181 S HN 0.497 nan 8.310 nan 0.000 0.487 182 W N 3.386 124.801 121.300 0.191 0.000 2.785 182 W HA 0.477 5.135 4.660 -0.003 0.000 0.333 182 W C -0.173 176.462 176.519 0.193 0.000 1.062 182 W CA -0.968 56.532 57.345 0.257 0.000 1.233 182 W CB 1.200 30.913 29.460 0.422 0.000 1.413 182 W HN 0.395 nan 8.180 nan 0.000 0.489 183 K N 1.921 122.569 120.400 0.414 0.000 2.276 183 K HA 0.436 4.755 4.320 -0.002 0.000 0.283 183 K C -0.581 176.122 176.600 0.171 0.000 1.044 183 K CA -0.525 55.941 56.287 0.299 0.000 0.944 183 K CB 1.216 33.898 32.500 0.303 0.000 1.012 183 K HN 0.244 nan 8.250 nan 0.000 0.472 184 V N 4.698 124.540 119.914 -0.120 0.000 2.435 184 V HA 0.309 4.427 4.120 -0.002 0.000 0.290 184 V C -0.931 174.907 176.094 -0.425 0.000 1.030 184 V CA -0.754 61.402 62.300 -0.239 0.000 0.881 184 V CB 0.441 32.185 31.823 -0.133 0.000 0.983 184 V HN 0.559 nan 8.190 nan 0.000 0.445 185 Y N 2.707 122.949 120.300 -0.097 0.000 2.485 185 Y HA 0.649 5.197 4.550 -0.002 0.000 0.345 185 Y C 0.052 175.914 175.900 -0.064 0.000 0.998 185 Y CA -1.035 57.033 58.100 -0.053 0.000 1.059 185 Y CB 1.969 40.396 38.460 -0.054 0.000 1.234 185 Y HN 0.471 nan 8.280 nan 0.000 0.461 186 K N 1.414 121.828 120.400 0.023 0.000 2.426 186 K HA 0.786 5.104 4.320 -0.002 0.000 0.254 186 K C -0.743 175.755 176.600 -0.170 0.000 0.936 186 K CA -0.408 55.773 56.287 -0.178 0.000 0.801 186 K CB 1.501 33.716 32.500 -0.475 0.000 1.139 186 K HN 0.953 nan 8.250 nan 0.000 0.424 187 G N 2.023 110.685 108.800 -0.231 0.000 2.870 187 G HA2 0.393 4.351 3.960 -0.002 0.000 0.299 187 G HA3 0.393 4.351 3.960 -0.002 0.000 0.299 187 G C -2.312 172.505 174.900 -0.138 0.000 1.324 187 G CA -0.543 44.474 45.100 -0.139 0.000 0.808 187 G HN 0.499 nan 8.290 nan 0.000 0.535 188 Y N -0.189 119.985 120.300 -0.211 0.000 2.433 188 Y HA 0.625 5.174 4.550 -0.002 0.000 0.337 188 Y C -1.251 174.495 175.900 -0.256 0.000 1.026 188 Y CA -1.192 56.769 58.100 -0.232 0.000 1.037 188 Y CB 1.708 40.048 38.460 -0.200 0.000 1.245 188 Y HN 0.348 nan 8.280 nan 0.000 0.443 189 I N 5.334 125.337 120.570 -0.945 0.000 2.339 189 I HA 0.189 4.357 4.170 -0.002 0.000 0.290 189 I C -0.465 174.957 176.117 -1.158 0.000 0.994 189 I CA -0.590 60.175 61.300 -0.893 0.000 1.191 189 I CB 1.124 38.537 38.000 -0.978 0.000 1.343 189 I HN 0.640 nan 8.210 nan 0.000 0.458 190 D N 5.253 125.331 120.400 -0.537 0.000 2.295 190 D HA 0.399 5.038 4.640 -0.002 0.000 0.248 190 D C 0.601 176.646 176.300 -0.424 0.000 1.154 190 D CA -0.215 53.591 54.000 -0.324 0.000 0.857 190 D CB 1.735 42.502 40.800 -0.054 0.000 1.117 190 D HN 0.626 nan 8.370 nan 0.000 0.468 191 A N 2.994 125.548 122.820 -0.443 0.000 2.275 191 A HA 0.544 4.863 4.320 -0.002 0.000 0.212 191 A C 1.117 178.608 177.584 -0.156 0.000 1.201 191 A CA 0.583 52.426 52.037 -0.322 0.000 0.843 191 A CB -0.672 18.200 19.000 -0.214 0.000 0.873 191 A HN 0.952 nan 8.150 nan 0.000 0.492 192 G N -2.186 106.543 108.800 -0.119 0.000 2.758 192 G HA2 0.354 4.313 3.960 -0.002 0.000 0.686 192 G HA3 0.354 4.313 3.960 -0.002 0.000 0.686 192 G C 1.044 175.924 174.900 -0.033 0.000 1.389 192 G CA 0.124 45.183 45.100 -0.068 0.000 0.845 192 G HN 2.026 nan 8.290 nan 0.000 0.572 193 G N -0.950 107.838 108.800 -0.021 0.000 2.233 193 G HA2 0.339 4.297 3.960 -0.002 0.000 0.270 193 G HA3 0.339 4.297 3.960 -0.002 0.000 0.270 193 G C 2.023 176.928 174.900 0.008 0.000 1.011 193 G CA 1.135 46.232 45.100 -0.005 0.000 0.762 193 G HN 3.173 nan 8.290 nan 0.000 0.511 194 G N -1.849 106.955 108.800 0.008 0.000 2.157 194 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.248 194 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.248 194 G C 0.258 175.186 174.900 0.048 0.000 0.979 194 G CA 1.066 46.179 45.100 0.022 0.000 0.650 194 G HN 0.978 nan 8.290 nan 0.000 0.529 195 K N -0.114 120.313 120.400 0.045 0.000 2.166 195 K HA 0.741 5.059 4.320 -0.002 0.000 0.245 195 K C 0.466 177.068 176.600 0.004 0.000 0.967 195 K CA -0.097 56.235 56.287 0.075 0.000 0.863 195 K CB 2.049 34.615 32.500 0.109 0.000 1.107 195 K HN 0.865 nan 8.250 nan 0.000 0.436 196 G N 0.812 109.619 108.800 0.013 0.000 2.315 196 G HA2 0.414 4.372 3.960 -0.002 0.000 0.294 196 G HA3 0.414 4.372 3.960 -0.002 0.000 0.294 196 G C -2.484 172.301 174.900 -0.193 0.000 1.300 196 G CA -0.965 43.869 45.100 -0.445 0.000 0.843 196 G HN 0.685 nan 8.290 nan 0.000 0.527 197 W N -0.616 120.309 121.300 -0.625 0.000 3.146 197 W HA 0.681 5.340 4.660 -0.003 0.000 0.319 197 W C -0.713 175.501 176.519 -0.508 0.000 1.258 197 W CA -1.355 55.788 57.345 -0.336 0.000 1.189 197 W CB 0.505 29.918 29.460 -0.078 0.000 1.412 197 W HN 0.510 nan 8.180 nan 0.000 0.567 198 N N 1.177 119.905 118.700 0.046 0.000 2.454 198 N HA 0.250 4.989 4.740 -0.002 0.000 0.254 198 N C -1.123 174.251 175.510 -0.228 0.000 1.228 198 N CA -0.094 52.851 53.050 -0.175 0.000 0.900 198 N CB 1.921 40.247 38.487 -0.270 0.000 1.089 198 N HN 0.508 nan 8.380 nan 0.000 0.449 199 V N 3.414 123.065 119.914 -0.439 0.000 2.483 199 V HA 0.499 4.618 4.120 -0.002 0.000 0.297 199 V C -1.519 174.289 176.094 -0.477 0.000 1.027 199 V CA -0.689 61.450 62.300 -0.268 0.000 0.855 199 V CB 0.287 32.094 31.823 -0.027 0.000 0.995 199 V HN 0.422 nan 8.190 nan 0.000 0.424 200 F N 4.401 124.410 119.950 0.097 0.000 2.426 200 F HA 0.678 5.203 4.527 -0.002 0.000 0.348 200 F C 0.623 176.460 175.800 0.061 0.000 1.124 200 F CA -0.370 57.669 58.000 0.066 0.000 1.008 200 F CB 2.090 41.198 39.000 0.181 0.000 1.139 200 F HN 0.400 nan 8.300 nan 0.000 0.452 201 S N 3.428 119.198 115.700 0.117 0.000 2.473 201 S HA 0.647 5.115 4.470 -0.002 0.000 0.307 201 S C -1.103 173.466 174.600 -0.052 0.000 1.094 201 S CA -0.596 57.678 58.200 0.125 0.000 1.070 201 S CB 0.759 63.994 63.200 0.059 0.000 1.019 201 S HN 0.330 nan 8.310 nan 0.000 0.480 202 F N 2.507 122.574 119.950 0.194 0.000 2.375 202 F HA 0.523 5.048 4.527 -0.003 0.000 0.361 202 F C -0.007 175.987 175.800 0.323 0.000 1.117 202 F CA -0.652 57.474 58.000 0.211 0.000 1.037 202 F CB 0.709 39.631 39.000 -0.130 0.000 1.192 202 F HN 0.338 nan 8.300 nan 0.000 0.452 203 I N 3.870 124.746 120.570 0.511 0.000 2.355 203 I HA 0.339 4.507 4.170 -0.002 0.000 0.288 203 I C 0.337 176.795 176.117 0.569 0.000 0.999 203 I CA -0.843 60.685 61.300 0.381 0.000 1.163 203 I CB 1.392 39.314 38.000 -0.130 0.000 1.316 203 I HN 0.526 nan 8.210 nan 0.000 0.454 204 R N 3.368 124.241 120.500 0.620 0.000 2.583 204 R HA -0.021 4.317 4.340 -0.002 0.000 0.274 204 R C 1.406 177.769 176.300 0.105 0.000 0.998 204 R CA 0.528 56.703 56.100 0.126 0.000 1.081 204 R CB 0.787 31.090 30.300 0.005 0.000 0.940 204 R HN 0.829 nan 8.270 nan 0.000 0.413 205 T N 0.578 115.129 114.554 -0.005 0.000 2.881 205 T HA -0.032 4.317 4.350 -0.002 0.000 0.270 205 T C 0.671 175.396 174.700 0.041 0.000 1.068 205 T CA 0.919 63.037 62.100 0.031 0.000 1.131 205 T CB 0.107 68.972 68.868 -0.006 0.000 0.871 205 T HN 0.575 nan 8.240 nan 0.000 0.479 206 A N 0.703 123.546 122.820 0.039 0.000 2.515 206 A HA 0.656 4.975 4.320 -0.002 0.000 0.296 206 A C -0.830 176.822 177.584 0.113 0.000 1.094 206 A CA -1.088 50.991 52.037 0.069 0.000 0.718 206 A CB 1.017 20.043 19.000 0.045 0.000 1.307 206 A HN 0.167 nan 8.150 nan 0.000 0.408 207 N N 0.730 119.517 118.700 0.146 0.000 2.441 207 N HA 0.422 5.161 4.740 -0.002 0.000 0.251 207 N C -0.240 175.380 175.510 0.183 0.000 1.242 207 N CA 0.602 53.776 53.050 0.207 0.000 0.898 207 N CB 1.009 39.623 38.487 0.212 0.000 1.100 207 N HN 0.661 nan 8.380 nan 0.000 0.443 208 T N -0.117 114.583 114.554 0.243 0.000 2.916 208 T HA 0.237 4.585 4.350 -0.002 0.000 0.305 208 T C 0.110 174.902 174.700 0.154 0.000 1.119 208 T CA -0.515 61.697 62.100 0.186 0.000 1.008 208 T CB 0.947 69.948 68.868 0.223 0.000 1.129 208 T HN 0.385 nan 8.240 nan 0.000 0.480 209 Q N 1.200 120.973 119.800 -0.045 0.000 2.360 209 Q HA 0.334 4.672 4.340 -0.002 0.000 0.202 209 Q C -0.290 175.597 176.000 -0.188 0.000 0.915 209 Q CA 0.023 55.575 55.803 -0.417 0.000 0.943 209 Q CB 0.687 29.187 28.738 -0.396 0.000 1.064 209 Q HN 0.442 nan 8.270 nan 0.000 0.511 210 S N -0.457 115.290 115.700 0.079 0.000 2.536 210 S HA 0.772 5.240 4.470 -0.002 0.000 0.271 210 S C -1.504 173.236 174.600 0.234 0.000 1.134 210 S CA -0.718 57.570 58.200 0.148 0.000 0.897 210 S CB 2.067 65.319 63.200 0.088 0.000 1.094 210 S HN 0.214 nan 8.310 nan 0.000 0.473 211 A N 2.365 125.326 122.820 0.236 0.000 2.574 211 A HA 0.807 5.126 4.320 -0.002 0.000 0.297 211 A C -1.626 176.076 177.584 0.197 0.000 1.062 211 A CA -0.687 51.504 52.037 0.256 0.000 0.686 211 A CB 1.458 20.611 19.000 0.256 0.000 1.285 211 A HN 0.563 nan 8.150 nan 0.000 0.403 212 N N 1.476 120.298 118.700 0.204 0.000 2.524 212 N HA 0.634 5.373 4.740 -0.002 0.000 0.261 212 N C -1.570 174.031 175.510 0.151 0.000 0.998 212 N CA -0.133 53.000 53.050 0.138 0.000 0.915 212 N CB 0.572 39.134 38.487 0.125 0.000 1.187 212 N HN 0.605 nan 8.380 nan 0.000 0.507 213 L N 1.893 123.159 121.223 0.072 0.000 2.370 213 L HA 0.517 4.855 4.340 -0.002 0.000 0.266 213 L C -0.168 176.720 176.870 0.029 0.000 1.002 213 L CA -1.089 53.803 54.840 0.086 0.000 0.818 213 L CB 2.047 44.095 42.059 -0.017 0.000 1.325 213 L HN 0.386 nan 8.230 nan 0.000 0.418 214 N N 2.023 120.782 118.700 0.097 0.000 2.476 214 N HA 0.267 5.006 4.740 -0.002 0.000 0.257 214 N C 0.708 176.286 175.510 0.113 0.000 0.970 214 N CA -0.516 52.569 53.050 0.058 0.000 0.938 214 N CB 1.127 39.642 38.487 0.047 0.000 1.144 214 N HN 0.502 nan 8.380 nan 0.000 0.500 215 I N 2.619 123.209 120.570 0.033 0.000 2.399 215 I HA -0.215 3.953 4.170 -0.002 0.000 0.254 215 I C 2.183 178.373 176.117 0.122 0.000 1.146 215 I CA 0.879 62.202 61.300 0.039 0.000 1.412 215 I CB -0.658 37.326 38.000 -0.028 0.000 1.076 215 I HN 0.648 nan 8.210 nan 0.000 0.432 216 R N 0.992 121.539 120.500 0.079 0.000 2.120 216 R HA -0.188 4.151 4.340 -0.002 0.000 0.234 216 R C 1.723 178.037 176.300 0.023 0.000 1.123 216 R CA 1.496 57.626 56.100 0.049 0.000 0.975 216 R CB -0.016 30.299 30.300 0.025 0.000 0.866 216 R HN 0.315 nan 8.270 nan 0.000 0.446 217 D N -0.192 120.209 120.400 0.002 0.000 2.123 217 D HA -0.184 4.454 4.640 -0.002 0.000 0.196 217 D C 1.593 177.738 176.300 -0.258 0.000 0.992 217 D CA 1.361 55.271 54.000 -0.150 0.000 0.833 217 D CB -0.281 40.359 40.800 -0.267 0.000 0.954 217 D HN 0.233 nan 8.370 nan 0.000 0.455 218 F N 0.876 120.691 119.950 -0.225 0.000 2.187 218 F HA -0.078 4.448 4.527 -0.002 0.000 0.295 218 F C 2.726 178.481 175.800 -0.074 0.000 1.091 218 F CA 1.329 59.125 58.000 -0.341 0.000 1.308 218 F CB -1.151 37.443 39.000 -0.678 0.000 1.030 218 F HN -0.036 nan 8.300 nan 0.000 0.487 219 T N -2.164 112.468 114.554 0.130 0.000 2.867 219 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 219 T C 1.779 176.496 174.700 0.029 0.000 1.057 219 T CA 1.372 63.521 62.100 0.081 0.000 1.136 219 T CB -0.506 68.398 68.868 0.060 0.000 0.874 219 T HN 0.084 nan 8.240 nan 0.000 0.466 220 N N 0.791 119.500 118.700 0.016 0.000 2.142 220 N HA -0.051 4.687 4.740 -0.002 0.000 0.186 220 N C 1.474 176.970 175.510 -0.022 0.000 1.023 220 N CA 1.339 54.379 53.050 -0.017 0.000 0.852 220 N CB -0.733 37.739 38.487 -0.025 0.000 0.998 220 N HN 0.619 nan 8.380 nan 0.000 0.424 221 Y N 1.748 121.980 120.300 -0.114 0.000 2.081 221 Y HA -0.169 4.380 4.550 -0.003 0.000 0.280 221 Y C 2.120 177.939 175.900 -0.135 0.000 1.163 221 Y CA 1.590 59.621 58.100 -0.115 0.000 1.135 221 Y CB -0.567 37.840 38.460 -0.089 0.000 0.970 221 Y HN -0.014 nan 8.280 nan 0.000 0.498 222 L N -0.221 120.904 121.223 -0.164 0.000 2.046 222 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 222 L C 2.777 179.444 176.870 -0.339 0.000 1.077 222 L CA 1.211 55.846 54.840 -0.342 0.000 0.747 222 L CB -0.974 40.979 42.059 -0.178 0.000 0.896 222 L HN 0.393 nan 8.230 nan 0.000 0.432 223 A N -0.276 122.423 122.820 -0.201 0.000 1.855 223 A HA -0.142 4.176 4.320 -0.002 0.000 0.213 223 A C 1.943 179.415 177.584 -0.188 0.000 1.195 223 A CA 1.562 53.509 52.037 -0.151 0.000 0.610 223 A CB -0.358 18.591 19.000 -0.084 0.000 0.837 223 A HN 0.310 nan 8.150 nan 0.000 0.444 224 D N -0.975 119.314 120.400 -0.184 0.000 2.162 224 D HA -0.034 4.604 4.640 -0.002 0.000 0.205 224 D C 2.222 178.386 176.300 -0.226 0.000 0.964 224 D CA 1.579 55.481 54.000 -0.164 0.000 0.847 224 D CB -0.263 40.471 40.800 -0.110 0.000 0.988 224 D HN 0.383 nan 8.370 nan 0.000 0.480 225 S N -0.357 115.149 115.700 -0.325 0.000 2.388 225 S HA -0.039 4.429 4.470 -0.002 0.000 0.223 225 S C 1.545 175.804 174.600 -0.567 0.000 1.034 225 S CA 0.730 58.699 58.200 -0.386 0.000 0.963 225 S CB 0.173 63.156 63.200 -0.361 0.000 0.827 225 S HN -0.066 nan 8.310 nan 0.000 0.481 226 K N 0.721 120.616 120.400 -0.841 0.000 2.354 226 K HA 0.275 4.593 4.320 -0.002 0.000 0.194 226 K C 0.221 176.341 176.600 -0.800 0.000 1.045 226 K CA 0.156 55.753 56.287 -1.150 0.000 1.026 226 K CB -0.190 30.982 32.500 -2.213 0.000 0.866 226 K HN 0.498 nan 8.250 nan 0.000 0.530 227 Q N -0.378 119.154 119.800 -0.447 0.000 2.453 227 Q HA -0.196 4.143 4.340 -0.002 0.000 0.294 227 Q C -0.494 175.522 176.000 0.026 0.000 1.295 227 Q CA 0.581 56.278 55.803 -0.176 0.000 0.853 227 Q CB -1.653 27.020 28.738 -0.109 0.000 1.193 227 Q HN 0.378 nan 8.270 nan 0.000 0.461 228 W N -0.186 121.029 121.300 -0.142 0.000 3.220 228 W HA 0.444 5.102 4.660 -0.002 0.000 0.328 228 W C 0.188 176.667 176.519 -0.067 0.000 1.205 228 W CA -0.203 57.092 57.345 -0.083 0.000 1.773 228 W CB 0.536 29.887 29.460 -0.181 0.000 1.086 228 W HN 0.206 nan 8.180 nan 0.000 0.622 229 L N 0.337 121.617 121.223 0.095 0.000 2.505 229 L HA 0.388 4.727 4.340 -0.002 0.000 0.266 229 L C -0.102 176.788 176.870 0.033 0.000 0.954 229 L CA -0.519 54.358 54.840 0.061 0.000 0.852 229 L CB 1.744 43.781 42.059 -0.037 0.000 1.282 229 L HN -0.251 nan 8.230 nan 0.000 0.403 230 S N 3.158 118.889 115.700 0.052 0.000 2.548 230 S HA 0.290 4.759 4.470 -0.002 0.000 0.277 230 S C 0.913 175.510 174.600 -0.005 0.000 1.315 230 S CA -0.208 58.005 58.200 0.021 0.000 1.050 230 S CB 0.606 63.825 63.200 0.032 0.000 0.918 230 S HN 0.726 nan 8.310 nan 0.000 0.497 231 K N 2.213 122.595 120.400 -0.029 0.000 2.525 231 K HA -0.021 4.297 4.320 -0.002 0.000 0.192 231 K C 1.791 178.333 176.600 -0.096 0.000 1.029 231 K CA 0.966 57.219 56.287 -0.057 0.000 1.029 231 K CB -0.260 32.206 32.500 -0.056 0.000 0.814 231 K HN 0.867 nan 8.250 nan 0.000 0.503 232 T N -1.343 113.166 114.554 -0.075 0.000 3.035 232 T HA -0.038 4.310 4.350 -0.002 0.000 0.268 232 T C 0.782 175.383 174.700 -0.166 0.000 1.109 232 T CA 0.455 62.493 62.100 -0.104 0.000 1.119 232 T CB 0.014 68.863 68.868 -0.032 0.000 0.900 232 T HN 0.032 nan 8.240 nan 0.000 0.503 233 K N 0.689 121.031 120.400 -0.097 0.000 2.219 233 K HA 0.356 4.674 4.320 -0.002 0.000 0.258 233 K C -1.001 175.500 176.600 -0.166 0.000 1.008 233 K CA -0.416 55.850 56.287 -0.034 0.000 0.928 233 K CB 0.335 32.865 32.500 0.050 0.000 0.983 233 K HN 0.250 nan 8.250 nan 0.000 0.484 234 Y N -0.030 120.299 120.300 0.049 0.000 2.360 234 Y HA 0.194 4.742 4.550 -0.002 0.000 0.337 234 Y C 0.010 175.966 175.900 0.092 0.000 1.039 234 Y CA -0.965 57.173 58.100 0.063 0.000 1.109 234 Y CB 1.406 39.893 38.460 0.044 0.000 1.201 234 Y HN 0.137 nan 8.280 nan 0.000 0.458 235 V N 3.166 123.239 119.914 0.265 0.000 2.439 235 V HA 0.033 4.151 4.120 -0.002 0.000 0.271 235 V C 0.368 176.638 176.094 0.294 0.000 1.040 235 V CA 0.420 62.866 62.300 0.243 0.000 1.002 235 V CB 0.833 32.815 31.823 0.266 0.000 1.000 235 V HN 0.990 nan 8.190 nan 0.000 0.477 236 S N 2.661 118.483 115.700 0.203 0.000 2.492 236 S HA 0.135 4.603 4.470 -0.002 0.000 0.218 236 S C 0.653 175.346 174.600 0.156 0.000 1.016 236 S CA 0.415 58.790 58.200 0.293 0.000 0.916 236 S CB 0.374 63.679 63.200 0.175 0.000 0.791 236 S HN 0.757 nan 8.310 nan 0.000 0.513 237 S N 0.408 115.997 115.700 -0.184 0.000 2.556 237 S HA 0.529 4.998 4.470 -0.002 0.000 0.280 237 S C -1.817 172.604 174.600 -0.298 0.000 1.141 237 S CA -0.543 57.533 58.200 -0.206 0.000 0.883 237 S CB 1.321 64.784 63.200 0.438 0.000 1.103 237 S HN -0.063 nan 8.310 nan 0.000 0.453 238 V N 4.281 124.034 119.914 -0.268 0.000 2.531 238 V HA 0.620 4.739 4.120 -0.002 0.000 0.301 238 V C -0.519 175.801 176.094 0.376 0.000 1.034 238 V CA -0.497 61.880 62.300 0.129 0.000 0.865 238 V CB 1.630 33.590 31.823 0.228 0.000 0.995 238 V HN 0.920 nan 8.190 nan 0.000 0.424 239 E N 3.605 124.058 120.200 0.422 0.000 2.336 239 E HA 0.651 4.999 4.350 -0.002 0.000 0.267 239 E C -1.682 175.148 176.600 0.383 0.000 0.906 239 E CA -0.744 55.868 56.400 0.354 0.000 0.781 239 E CB 3.319 33.227 29.700 0.346 0.000 1.261 239 E HN 0.495 nan 8.360 nan 0.000 0.436 240 F N 0.548 120.431 119.950 -0.112 0.000 2.557 240 F HA 0.687 5.213 4.527 -0.002 0.000 0.316 240 F C -0.331 175.251 175.800 -0.363 0.000 1.141 240 F CA -0.039 57.776 58.000 -0.308 0.000 0.922 240 F CB 1.774 40.451 39.000 -0.539 0.000 1.194 240 F HN 0.561 nan 8.300 nan 0.000 0.443 241 G N 1.761 109.937 108.800 -1.040 0.000 2.650 241 G HA2 0.510 4.469 3.960 -0.002 0.000 0.310 241 G HA3 0.510 4.469 3.960 -0.002 0.000 0.310 241 G C -1.593 172.900 174.900 -0.678 0.000 1.270 241 G CA -0.332 44.221 45.100 -0.912 0.000 0.810 241 G HN 0.775 nan 8.290 nan 0.000 0.493 242 T N -1.005 113.275 114.554 -0.458 0.000 2.815 242 T HA 0.624 4.973 4.350 -0.002 0.000 0.289 242 T C -0.574 173.897 174.700 -0.381 0.000 1.000 242 T CA -0.526 61.378 62.100 -0.328 0.000 0.958 242 T CB 1.823 70.541 68.868 -0.250 0.000 0.944 242 T HN 0.424 nan 8.240 nan 0.000 0.442 243 E N 2.287 122.299 120.200 -0.314 0.000 2.324 243 E HA 0.361 4.710 4.350 -0.002 0.000 0.271 243 E C -0.497 175.723 176.600 -0.633 0.000 1.028 243 E CA -0.519 55.525 56.400 -0.594 0.000 0.890 243 E CB 1.093 30.370 29.700 -0.706 0.000 1.004 243 E HN 0.471 nan 8.360 nan 0.000 0.431 244 V N 4.975 124.369 119.914 -0.866 0.000 2.384 244 V HA 0.145 4.263 4.120 -0.002 0.000 0.287 244 V C -0.077 175.577 176.094 -0.734 0.000 1.020 244 V CA -0.292 61.611 62.300 -0.662 0.000 0.850 244 V CB 0.743 32.066 31.823 -0.832 0.000 0.987 244 V HN 0.669 nan 8.190 nan 0.000 0.436 245 F N 2.342 122.173 119.950 -0.198 0.000 2.500 245 F HA 0.590 5.116 4.527 -0.002 0.000 0.285 245 F C 1.390 177.172 175.800 -0.030 0.000 1.088 245 F CA 0.618 58.534 58.000 -0.141 0.000 1.432 245 F CB 0.359 39.320 39.000 -0.065 0.000 1.131 245 F HN 0.638 nan 8.300 nan 0.000 0.582 246 G N -1.206 107.768 108.800 0.291 0.000 2.667 246 G HA2 0.511 4.469 3.960 -0.002 0.000 0.294 246 G HA3 0.511 4.469 3.960 -0.002 0.000 0.294 246 G C -0.661 174.489 174.900 0.417 0.000 1.467 246 G CA -0.135 45.156 45.100 0.319 0.000 0.852 246 G HN 0.578 nan 8.290 nan 0.000 0.521 247 G N -1.079 107.984 108.800 0.439 0.000 2.422 247 G HA2 0.470 4.428 3.960 -0.002 0.000 0.607 247 G HA3 0.470 4.428 3.960 -0.002 0.000 0.607 247 G C -0.618 174.582 174.900 0.500 0.000 1.270 247 G CA 0.060 45.417 45.100 0.429 0.000 0.992 247 G HN 1.503 nan 8.290 nan 0.000 0.499 248 T N 0.166 114.885 114.554 0.275 0.000 2.921 248 T HA 0.902 5.250 4.350 -0.002 0.000 0.297 248 T C 0.548 175.012 174.700 -0.393 0.000 1.013 248 T CA 0.673 62.764 62.100 -0.015 0.000 0.990 248 T CB 1.486 70.350 68.868 -0.006 0.000 1.023 248 T HN 2.315 nan 8.240 nan 0.000 0.447 249 G N 1.682 109.844 108.800 -1.063 0.000 2.392 249 G HA2 0.610 4.568 3.960 -0.002 0.000 0.260 249 G HA3 0.610 4.568 3.960 -0.002 0.000 0.260 249 G C -2.236 171.773 174.900 -1.484 0.000 1.226 249 G CA -0.641 43.787 45.100 -1.120 0.000 0.913 249 G HN 0.875 nan 8.290 nan 0.000 0.483 250 Q N -1.441 117.616 119.800 -1.239 0.000 2.633 250 Q HA 0.737 5.075 4.340 -0.002 0.000 0.289 250 Q C -1.927 173.883 176.000 -0.317 0.000 0.940 250 Q CA -0.949 54.463 55.803 -0.652 0.000 0.785 250 Q CB 2.367 30.940 28.738 -0.274 0.000 1.467 250 Q HN 0.970 nan 8.270 nan 0.000 0.401 251 I N 1.260 121.730 120.570 -0.167 0.000 2.608 251 I HA 0.496 4.665 4.170 -0.002 0.000 0.295 251 I C -1.561 174.380 176.117 -0.293 0.000 1.049 251 I CA -0.934 60.236 61.300 -0.218 0.000 1.063 251 I CB 2.073 39.829 38.000 -0.406 0.000 1.248 251 I HN 0.674 nan 8.210 nan 0.000 0.424 252 N N 8.054 126.662 118.700 -0.154 0.000 2.372 252 N HA 0.508 5.246 4.740 -0.002 0.000 0.285 252 N C -1.207 174.240 175.510 -0.106 0.000 1.008 252 N CA -0.294 52.678 53.050 -0.131 0.000 0.880 252 N CB 2.411 40.875 38.487 -0.038 0.000 1.239 252 N HN 0.442 nan 8.380 nan 0.000 0.484 253 I N 1.306 121.769 120.570 -0.179 0.000 2.362 253 I HA 0.118 4.287 4.170 -0.002 0.000 0.289 253 I C 1.193 177.277 176.117 -0.054 0.000 0.994 253 I CA -0.255 60.994 61.300 -0.086 0.000 1.158 253 I CB 1.539 39.439 38.000 -0.168 0.000 1.315 253 I HN 0.545 nan 8.210 nan 0.000 0.451 254 S N 3.224 118.930 115.700 0.010 0.000 2.512 254 S HA 0.226 4.695 4.470 -0.002 0.000 0.216 254 S C 0.332 174.966 174.600 0.057 0.000 1.006 254 S CA -0.209 58.001 58.200 0.016 0.000 0.915 254 S CB -0.009 63.200 63.200 0.015 0.000 0.824 254 S HN 0.680 nan 8.310 nan 0.000 0.497 255 N N -0.049 118.709 118.700 0.096 0.000 2.367 255 N HA 0.411 5.149 4.740 -0.002 0.000 0.278 255 N C -2.322 173.332 175.510 0.241 0.000 1.117 255 N CA -0.533 52.603 53.050 0.144 0.000 0.867 255 N CB 1.661 40.209 38.487 0.101 0.000 1.649 255 N HN 0.438 nan 8.380 nan 0.000 0.479 256 W N 3.499 124.823 121.300 0.040 0.000 3.439 256 W HA 0.447 5.106 4.660 -0.002 0.000 0.323 256 W C -2.012 174.533 176.519 0.043 0.000 1.174 256 W CA -0.459 56.892 57.345 0.009 0.000 1.224 256 W CB 1.702 31.175 29.460 0.023 0.000 1.348 256 W HN 0.679 nan 8.180 nan 0.000 0.498 257 D N 3.704 123.555 120.400 -0.915 0.000 2.803 257 D HA 0.507 5.145 4.640 -0.002 0.000 0.218 257 D C -2.085 173.685 176.300 -0.883 0.000 1.245 257 D CA -0.311 53.234 54.000 -0.758 0.000 0.821 257 D CB 2.523 43.194 40.800 -0.215 0.000 1.626 257 D HN 0.048 nan 8.370 nan 0.000 0.487 258 V N 2.662 122.281 119.914 -0.492 0.000 2.443 258 V HA 0.564 4.683 4.120 -0.002 0.000 0.293 258 V C -0.431 175.678 176.094 0.026 0.000 1.021 258 V CA -0.567 61.638 62.300 -0.158 0.000 0.848 258 V CB 1.781 33.648 31.823 0.074 0.000 0.998 258 V HN 0.704 nan 8.190 nan 0.000 0.424 259 T N 4.205 118.742 114.554 -0.027 0.000 2.815 259 T HA 0.476 4.824 4.350 -0.002 0.000 0.289 259 T C -0.275 174.379 174.700 -0.075 0.000 1.000 259 T CA -0.404 61.672 62.100 -0.041 0.000 0.958 259 T CB 1.629 70.478 68.868 -0.031 0.000 0.944 259 T HN 0.306 nan 8.240 nan 0.000 0.442 260 V N 6.033 125.856 119.914 -0.150 0.000 2.385 260 V HA 0.590 4.709 4.120 -0.002 0.000 0.269 260 V C 0.436 176.461 176.094 -0.115 0.000 1.043 260 V CA -0.400 61.792 62.300 -0.181 0.000 0.906 260 V CB 0.166 31.770 31.823 -0.365 0.000 0.995 260 V HN 0.891 nan 8.190 nan 0.000 0.467 261 R N 0.000 120.457 120.500 -0.072 0.000 2.786 261 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 261 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 261 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 261 R HN 0.000 nan 8.270 nan 0.000 0.535