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 3jyg_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLIYQIAKEF DFCYGHRVWS QELNPDFSLD PCLSCRHLHG HQGKVIVHLE DATA SEQUENCE SRELQRGXVT DFAHLNWFKR FIDEVLDHRF IIDIDDPLFP TLLPHFADKS DATA SEQUENCE ALVWXEEGYA RVDFERIKGE SSPILELYES FVVVRFVPTS ESIASWLLEL DATA SEQUENCE LRSRIQPLGV KVSSVEFLET PKSRARVYNE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.552 174.600 -0.080 0.000 1.055 0 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 0 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 1 L N 1.199 122.347 121.223 -0.125 0.000 2.357 1 L HA 0.611 4.950 4.340 -0.001 0.000 0.273 1 L C -0.503 176.140 176.870 -0.377 0.000 1.080 1 L CA -0.823 53.839 54.840 -0.295 0.000 0.803 1 L CB 0.650 42.430 42.059 -0.465 0.000 1.174 1 L HN 0.560 nan 8.230 nan 0.000 0.443 2 I N 1.595 121.922 120.570 -0.405 0.000 2.530 2 I HA 0.347 4.516 4.170 -0.001 0.000 0.297 2 I C -1.106 174.761 176.117 -0.416 0.000 1.011 2 I CA -0.655 60.464 61.300 -0.302 0.000 1.107 2 I CB 1.952 39.885 38.000 -0.112 0.000 1.285 2 I HN 0.414 nan 8.210 nan 0.000 0.436 3 Y N 3.780 124.092 120.300 0.020 0.000 2.364 3 Y HA 0.504 5.053 4.550 -0.001 0.000 0.340 3 Y C 0.021 175.938 175.900 0.030 0.000 0.975 3 Y CA -0.605 57.508 58.100 0.021 0.000 1.089 3 Y CB 1.675 40.140 38.460 0.008 0.000 1.192 3 Y HN 0.453 nan 8.280 nan 0.000 0.454 4 Q N 3.509 123.414 119.800 0.174 0.000 2.451 4 Q HA 0.781 5.120 4.340 -0.001 0.000 0.281 4 Q C -1.240 174.842 176.000 0.136 0.000 1.099 4 Q CA -1.203 54.687 55.803 0.146 0.000 0.806 4 Q CB 3.523 32.352 28.738 0.152 0.000 1.419 4 Q HN 0.741 nan 8.270 nan 0.000 0.427 5 I N -2.309 118.330 120.570 0.115 0.000 2.934 5 I HA 0.971 5.140 4.170 -0.001 0.000 0.306 5 I C -1.258 174.962 176.117 0.170 0.000 1.110 5 I CA -1.165 60.219 61.300 0.140 0.000 1.019 5 I CB 2.324 40.290 38.000 -0.057 0.000 1.227 5 I HN 0.562 nan 8.210 nan 0.000 0.434 6 A N 3.479 126.423 122.820 0.207 0.000 2.422 6 A HA 0.808 5.127 4.320 -0.001 0.000 0.302 6 A C -1.082 176.520 177.584 0.030 0.000 1.041 6 A CA -0.700 51.313 52.037 -0.040 0.000 0.708 6 A CB 1.835 20.673 19.000 -0.269 0.000 1.257 6 A HN 0.802 nan 8.150 nan 0.000 0.414 7 K N 1.583 121.964 120.400 -0.030 0.000 2.427 7 K HA 0.490 4.809 4.320 -0.001 0.000 0.252 7 K C -0.905 175.515 176.600 -0.301 0.000 0.931 7 K CA -0.343 55.837 56.287 -0.177 0.000 0.793 7 K CB 1.658 34.097 32.500 -0.101 0.000 1.211 7 K HN 0.813 nan 8.250 nan 0.000 0.426 8 E N 2.622 122.546 120.200 -0.460 0.000 2.266 8 E HA 0.337 4.686 4.350 -0.001 0.000 0.277 8 E C -1.140 175.054 176.600 -0.676 0.000 1.018 8 E CA -0.569 55.627 56.400 -0.339 0.000 0.840 8 E CB 1.068 30.647 29.700 -0.202 0.000 1.082 8 E HN 0.262 nan 8.360 nan 0.000 0.395 9 F N 1.307 121.306 119.950 0.082 0.000 2.557 9 F HA 0.298 4.825 4.527 -0.001 0.000 0.316 9 F C -0.116 175.772 175.800 0.146 0.000 1.141 9 F CA -0.981 57.075 58.000 0.093 0.000 0.922 9 F CB 1.667 40.724 39.000 0.095 0.000 1.194 9 F HN 0.205 nan 8.300 nan 0.000 0.443 10 D N 3.313 123.865 120.400 0.254 0.000 2.269 10 D HA 0.645 5.285 4.640 -0.001 0.000 0.244 10 D C -0.871 175.639 176.300 0.349 0.000 0.992 10 D CA -0.050 54.081 54.000 0.218 0.000 0.894 10 D CB 2.788 43.636 40.800 0.080 0.000 1.248 10 D HN 0.371 nan 8.370 nan 0.000 0.468 11 F N -1.027 118.981 119.950 0.097 0.000 2.719 11 F HA 0.494 5.020 4.527 -0.001 0.000 0.309 11 F C -1.196 174.696 175.800 0.153 0.000 1.138 11 F CA -1.556 56.507 58.000 0.106 0.000 0.943 11 F CB 0.486 39.532 39.000 0.077 0.000 1.304 11 F HN 0.442 nan 8.300 nan 0.000 0.445 12 C N 1.856 121.233 119.300 0.128 0.000 2.529 12 C HA 1.017 5.476 4.460 -0.001 0.000 0.329 12 C C -1.064 174.007 174.990 0.134 0.000 1.194 12 C CA -0.864 58.124 59.018 -0.050 0.000 1.779 12 C CB 0.605 28.215 27.740 -0.217 0.000 2.322 12 C HN 1.404 nan 8.230 nan 0.000 0.500 13 Y N -0.054 120.165 120.300 -0.135 0.000 2.677 13 Y HA 0.785 5.335 4.550 -0.001 0.000 0.334 13 Y C -0.321 175.511 175.900 -0.114 0.000 1.196 13 Y CA -0.578 57.498 58.100 -0.040 0.000 1.059 13 Y CB 0.667 39.200 38.460 0.122 0.000 1.315 13 Y HN 1.150 nan 8.280 nan 0.000 0.455 14 G N 0.090 108.847 108.800 -0.071 0.000 2.441 14 G HA2 0.664 4.624 3.960 -0.001 0.000 0.334 14 G HA3 0.664 4.624 3.960 -0.001 0.000 0.334 14 G C -1.594 172.977 174.900 -0.548 0.000 1.161 14 G CA -0.476 44.472 45.100 -0.253 0.000 0.935 14 G HN 1.372 nan 8.290 nan 0.000 0.488 15 H N -1.637 116.949 119.070 -0.805 0.000 2.917 15 H HA 0.745 5.300 4.556 -0.001 0.000 0.299 15 H C -0.905 174.201 175.328 -0.370 0.000 1.418 15 H CA -1.294 54.282 56.048 -0.786 0.000 1.138 15 H CB 1.398 31.071 29.762 -0.148 0.000 1.830 15 H HN 0.754 nan 8.280 nan 0.000 0.514 16 R N 0.899 121.239 120.500 -0.266 0.000 2.740 16 R HA 0.608 4.947 4.340 -0.001 0.000 0.273 16 R C -2.033 174.149 176.300 -0.197 0.000 0.998 16 R CA -1.085 54.898 56.100 -0.195 0.000 0.900 16 R CB 2.260 32.690 30.300 0.216 0.000 1.223 16 R HN 0.335 nan 8.270 nan 0.000 0.466 17 V N 4.699 124.537 119.914 -0.126 0.000 2.240 17 V HA 0.116 4.235 4.120 -0.001 0.000 0.265 17 V C 1.079 177.169 176.094 -0.005 0.000 1.073 17 V CA -0.710 61.543 62.300 -0.079 0.000 0.857 17 V CB 0.325 32.107 31.823 -0.068 0.000 1.114 17 V HN 0.900 nan 8.190 nan 0.000 0.469 18 W N 3.538 124.865 121.300 0.044 0.000 2.364 18 W HA -0.141 4.518 4.660 -0.002 0.000 0.281 18 W C 1.258 177.807 176.519 0.050 0.000 1.219 18 W CA 1.243 58.623 57.345 0.059 0.000 1.220 18 W CB -0.794 28.711 29.460 0.075 0.000 1.127 18 W HN 0.688 nan 8.180 nan 0.000 0.556 19 S N 0.068 115.410 115.700 -0.597 0.000 2.557 19 S HA 0.031 4.500 4.470 -0.001 0.000 0.223 19 S C 0.793 175.228 174.600 -0.275 0.000 0.969 19 S CA -0.390 57.426 58.200 -0.639 0.000 0.927 19 S CB -0.433 62.000 63.200 -1.278 0.000 0.806 19 S HN 0.377 nan 8.310 nan 0.000 0.489 20 Q N 1.579 121.281 119.800 -0.163 0.000 2.269 20 Q HA 0.043 4.382 4.340 -0.001 0.000 0.300 20 Q C -0.760 175.208 176.000 -0.054 0.000 1.070 20 Q CA 0.809 56.556 55.803 -0.094 0.000 0.957 20 Q CB 0.316 29.023 28.738 -0.053 0.000 1.131 20 Q HN 0.518 nan 8.270 nan 0.000 0.377 21 E N 3.966 124.138 120.200 -0.048 0.000 2.266 21 E HA 0.483 4.832 4.350 -0.001 0.000 0.268 21 E C -1.120 175.473 176.600 -0.012 0.000 0.879 21 E CA -0.689 55.699 56.400 -0.021 0.000 0.762 21 E CB 1.668 31.357 29.700 -0.019 0.000 1.199 21 E HN 0.548 nan 8.360 nan 0.000 0.422 22 L N 2.047 123.273 121.223 0.005 0.000 2.354 22 L HA 0.421 4.761 4.340 -0.001 0.000 0.269 22 L C -0.275 176.618 176.870 0.040 0.000 1.005 22 L CA -1.069 53.782 54.840 0.019 0.000 0.819 22 L CB 1.691 43.765 42.059 0.024 0.000 1.311 22 L HN 0.394 nan 8.230 nan 0.000 0.423 23 N N 3.817 122.555 118.700 0.063 0.000 2.500 23 N HA 0.206 4.945 4.740 -0.001 0.000 0.236 23 N C -1.789 173.820 175.510 0.165 0.000 1.022 23 N CA -1.986 51.137 53.050 0.122 0.000 0.935 23 N CB 1.452 40.034 38.487 0.157 0.000 1.147 23 N HN 0.305 nan 8.380 nan 0.000 0.512 24 P HA -0.077 nan 4.420 nan 0.000 0.225 24 P C 0.250 177.583 177.300 0.056 0.000 1.148 24 P CA 0.824 63.968 63.100 0.073 0.000 0.779 24 P CB 0.553 32.280 31.700 0.044 0.000 0.780 25 D N -1.079 119.360 120.400 0.064 0.000 2.263 25 D HA -0.095 4.545 4.640 -0.001 0.000 0.208 25 D C 1.487 177.634 176.300 -0.255 0.000 0.971 25 D CA 1.050 54.997 54.000 -0.089 0.000 0.867 25 D CB -0.449 40.279 40.800 -0.121 0.000 0.929 25 D HN 0.275 nan 8.370 nan 0.000 0.492 26 F N 0.081 120.034 119.950 0.004 0.000 2.514 26 F HA 0.019 4.546 4.527 -0.001 0.000 0.281 26 F C 2.531 178.333 175.800 0.004 0.000 1.060 26 F CA 0.433 58.435 58.000 0.004 0.000 1.397 26 F CB -0.217 38.786 39.000 0.005 0.000 1.129 26 F HN -0.130 nan 8.300 nan 0.000 0.620 27 S N -0.512 115.293 115.700 0.174 0.000 2.470 27 S HA 0.009 4.479 4.470 -0.001 0.000 0.225 27 S C 1.242 175.874 174.600 0.053 0.000 1.006 27 S CA 0.586 58.844 58.200 0.098 0.000 0.934 27 S CB -0.009 63.239 63.200 0.080 0.000 0.778 27 S HN 0.175 nan 8.310 nan 0.000 0.517 28 L N 0.226 121.471 121.223 0.036 0.000 5.198 28 L HA -0.126 4.214 4.340 -0.001 0.000 0.414 28 L C -0.293 176.587 176.870 0.016 0.000 0.922 28 L CA 1.538 56.386 54.840 0.013 0.000 1.585 28 L CB -2.046 40.016 42.059 0.006 0.000 1.671 28 L HN 0.636 nan 8.230 nan 0.000 0.621 29 D N -0.841 119.573 120.400 0.024 0.000 2.855 29 D HA 0.468 5.107 4.640 -0.001 0.000 0.241 29 D C -1.909 174.405 176.300 0.024 0.000 1.277 29 D CA -1.403 52.610 54.000 0.021 0.000 0.918 29 D CB 2.109 42.920 40.800 0.018 0.000 1.462 29 D HN -0.115 nan 8.370 nan 0.000 0.559 30 P HA 0.081 nan 4.420 nan 0.000 0.241 30 P C 0.904 178.214 177.300 0.016 0.000 1.191 30 P CA -0.213 62.901 63.100 0.023 0.000 0.771 30 P CB -0.177 31.538 31.700 0.025 0.000 0.929 31 C N 1.603 120.911 119.300 0.013 0.000 2.523 31 C HA -0.001 4.459 4.460 -0.001 0.000 0.406 31 C C 1.314 176.286 174.990 -0.030 0.000 1.449 31 C CA -0.189 58.832 59.018 0.004 0.000 1.588 31 C CB -1.671 26.078 27.740 0.015 0.000 2.514 31 C HN 0.177 nan 8.230 nan 0.000 0.606 32 L N 7.311 128.502 121.223 -0.053 0.000 2.865 32 L HA 0.118 4.457 4.340 -0.001 0.000 0.233 32 L C 1.845 178.579 176.870 -0.227 0.000 1.320 32 L CA -0.013 54.775 54.840 -0.087 0.000 1.225 32 L CB -0.285 41.750 42.059 -0.041 0.000 1.542 32 L HN 0.996 nan 8.230 nan 0.000 0.432 33 S N -2.316 113.224 115.700 -0.266 0.000 2.447 33 S HA -0.186 4.283 4.470 -0.001 0.000 0.233 33 S C 1.808 176.148 174.600 -0.432 0.000 1.006 33 S CA 0.436 58.329 58.200 -0.511 0.000 0.957 33 S CB -0.401 62.668 63.200 -0.217 0.000 0.773 33 S HN 0.640 nan 8.310 nan 0.000 0.507 34 C N 2.105 121.280 119.300 -0.208 0.000 2.472 34 C HA 0.210 4.669 4.460 -0.001 0.000 0.278 34 C C 2.646 177.659 174.990 0.039 0.000 1.447 34 C CA 0.134 59.120 59.018 -0.053 0.000 1.773 34 C CB -1.428 26.336 27.740 0.041 0.000 1.793 34 C HN 0.568 nan 8.230 nan 0.000 0.544 35 R N -0.683 119.775 120.500 -0.070 0.000 2.307 35 R HA 0.036 4.375 4.340 -0.001 0.000 0.199 35 R C 0.197 176.582 176.300 0.142 0.000 1.000 35 R CA 0.259 56.384 56.100 0.042 0.000 1.023 35 R CB -0.281 30.045 30.300 0.042 0.000 0.908 35 R HN 0.730 nan 8.270 nan 0.000 0.473 36 H N 0.336 119.502 119.070 0.159 0.000 2.615 36 H HA 0.143 4.698 4.556 -0.001 0.000 0.363 36 H C 0.165 175.694 175.328 0.336 0.000 1.148 36 H CA -0.800 55.360 56.048 0.187 0.000 1.401 36 H CB 0.923 30.750 29.762 0.108 0.000 1.461 36 H HN -0.097 nan 8.280 nan 0.000 0.588 37 L N 4.655 126.122 121.223 0.408 0.000 2.462 37 L HA 0.060 4.399 4.340 -0.001 0.000 0.272 37 L C 0.658 177.771 176.870 0.405 0.000 1.166 37 L CA 0.263 55.339 54.840 0.393 0.000 0.880 37 L CB -0.279 41.951 42.059 0.284 0.000 1.142 37 L HN 0.787 nan 8.230 nan 0.000 0.473 38 H N 2.083 121.275 119.070 0.203 0.000 3.870 38 H HA 0.803 5.358 4.556 -0.001 0.000 0.354 38 H C -0.471 174.828 175.328 -0.048 0.000 1.614 38 H CA -0.368 55.714 56.048 0.057 0.000 1.119 38 H CB 1.530 31.290 29.762 -0.003 0.000 1.548 38 H HN 0.511 nan 8.280 nan 0.000 0.751 39 G N -1.131 107.493 108.800 -0.294 0.000 2.606 39 G HA2 0.515 4.474 3.960 -0.001 0.000 0.300 39 G HA3 0.515 4.474 3.960 -0.001 0.000 0.300 39 G C -1.955 172.386 174.900 -0.932 0.000 1.360 39 G CA -0.566 44.169 45.100 -0.609 0.000 0.783 39 G HN 0.803 nan 8.290 nan 0.000 0.484 40 H N -1.154 117.523 119.070 -0.655 0.000 3.003 40 H HA 0.420 4.975 4.556 -0.001 0.000 0.327 40 H C -1.249 173.785 175.328 -0.490 0.000 1.353 40 H CA -0.609 55.122 56.048 -0.529 0.000 1.142 40 H CB 2.094 31.466 29.762 -0.649 0.000 1.864 40 H HN 0.555 nan 8.280 nan 0.000 0.529 41 Q N 0.874 120.587 119.800 -0.145 0.000 2.331 41 Q HA 0.494 4.833 4.340 -0.001 0.000 0.257 41 Q C -0.347 175.522 176.000 -0.218 0.000 0.957 41 Q CA -0.483 55.219 55.803 -0.168 0.000 0.923 41 Q CB 1.053 29.720 28.738 -0.118 0.000 1.212 41 Q HN 0.803 nan 8.270 nan 0.000 0.443 42 G N 3.451 112.055 108.800 -0.326 0.000 2.371 42 G HA2 0.484 4.443 3.960 -0.001 0.000 0.326 42 G HA3 0.484 4.443 3.960 -0.001 0.000 0.326 42 G C -1.348 173.291 174.900 -0.435 0.000 1.127 42 G CA -0.656 44.110 45.100 -0.557 0.000 0.885 42 G HN 0.583 nan 8.290 nan 0.000 0.477 43 K N 1.898 122.019 120.400 -0.466 0.000 2.463 43 K HA 0.529 4.848 4.320 -0.001 0.000 0.255 43 K C -1.214 175.397 176.600 0.019 0.000 0.942 43 K CA -0.587 55.625 56.287 -0.124 0.000 0.814 43 K CB 2.137 34.564 32.500 -0.122 0.000 1.122 43 K HN 0.265 nan 8.250 nan 0.000 0.425 44 V N 6.062 126.169 119.914 0.321 0.000 2.427 44 V HA 0.432 4.552 4.120 -0.001 0.000 0.286 44 V C -0.015 176.289 176.094 0.349 0.000 1.034 44 V CA -0.700 61.876 62.300 0.460 0.000 0.893 44 V CB 1.254 33.454 31.823 0.628 0.000 0.982 44 V HN 0.669 nan 8.190 nan 0.000 0.452 45 I N 5.048 125.757 120.570 0.231 0.000 2.382 45 I HA 0.433 4.603 4.170 -0.001 0.000 0.286 45 I C -0.598 175.543 176.117 0.041 0.000 1.002 45 I CA -0.744 60.614 61.300 0.098 0.000 1.135 45 I CB 1.890 39.898 38.000 0.014 0.000 1.288 45 I HN 0.257 nan 8.210 nan 0.000 0.448 46 V N 5.837 125.757 119.914 0.010 0.000 2.394 46 V HA 0.324 4.443 4.120 -0.001 0.000 0.282 46 V C -0.079 175.912 176.094 -0.170 0.000 1.031 46 V CA -0.504 61.771 62.300 -0.041 0.000 0.881 46 V CB 1.162 32.959 31.823 -0.044 0.000 0.982 46 V HN 0.583 nan 8.190 nan 0.000 0.451 47 H N 5.745 124.825 119.070 0.015 0.000 2.481 47 H HA 0.560 5.115 4.556 -0.001 0.000 0.333 47 H C -0.792 174.551 175.328 0.026 0.000 1.066 47 H CA -0.431 55.637 56.048 0.034 0.000 1.209 47 H CB 1.974 31.745 29.762 0.014 0.000 1.445 47 H HN 0.418 nan 8.280 nan 0.000 0.488 48 L N 2.261 123.561 121.223 0.129 0.000 2.346 48 L HA 0.440 4.780 4.340 -0.001 0.000 0.274 48 L C 0.119 177.044 176.870 0.092 0.000 1.007 48 L CA -0.572 54.318 54.840 0.083 0.000 0.818 48 L CB 2.387 44.476 42.059 0.050 0.000 1.284 48 L HN 0.567 nan 8.230 nan 0.000 0.424 49 E N 1.584 121.831 120.200 0.079 0.000 2.314 49 E HA 0.613 4.962 4.350 -0.001 0.000 0.272 49 E C -1.496 175.153 176.600 0.082 0.000 0.884 49 E CA -0.452 56.002 56.400 0.091 0.000 0.753 49 E CB 2.297 32.049 29.700 0.086 0.000 1.213 49 E HN 0.659 nan 8.360 nan 0.000 0.432 50 S N 3.089 118.858 115.700 0.116 0.000 2.627 50 S HA 0.502 4.971 4.470 -0.001 0.000 0.283 50 S C 0.361 175.073 174.600 0.187 0.000 1.127 50 S CA -0.960 57.305 58.200 0.108 0.000 0.863 50 S CB 1.829 65.066 63.200 0.062 0.000 1.121 50 S HN 0.538 nan 8.310 nan 0.000 0.479 51 R N 0.844 121.432 120.500 0.147 0.000 2.276 51 R HA 0.239 4.579 4.340 -0.001 0.000 0.196 51 R C 0.202 176.666 176.300 0.274 0.000 0.961 51 R CA 0.613 56.822 56.100 0.182 0.000 1.024 51 R CB -0.560 29.798 30.300 0.096 0.000 0.940 51 R HN 0.930 nan 8.270 nan 0.000 0.480 52 E N -0.460 119.826 120.200 0.144 0.000 2.412 52 E HA 0.369 4.718 4.350 -0.001 0.000 0.279 52 E C -1.066 175.366 176.600 -0.281 0.000 0.984 52 E CA -0.761 55.609 56.400 -0.049 0.000 0.788 52 E CB 1.168 30.858 29.700 -0.018 0.000 1.277 52 E HN -0.169 nan 8.360 nan 0.000 0.455 53 L N 1.216 122.139 121.223 -0.500 0.000 2.357 53 L HA 0.382 4.721 4.340 -0.001 0.000 0.273 53 L C 0.011 176.761 176.870 -0.200 0.000 1.080 53 L CA -0.719 53.885 54.840 -0.394 0.000 0.803 53 L CB 1.163 42.934 42.059 -0.480 0.000 1.174 53 L HN 0.474 nan 8.230 nan 0.000 0.443 54 Q N 2.746 122.464 119.800 -0.138 0.000 2.310 54 Q HA 0.359 4.698 4.340 -0.001 0.000 0.270 54 Q C -0.633 175.323 176.000 -0.073 0.000 1.025 54 Q CA -0.742 55.011 55.803 -0.084 0.000 0.772 54 Q CB 2.239 30.945 28.738 -0.054 0.000 1.253 54 Q HN 0.499 nan 8.270 nan 0.000 0.450 55 R N 1.089 121.553 120.500 -0.059 0.000 3.516 55 R HA -0.234 4.106 4.340 -0.001 0.000 0.271 55 R C 0.536 176.799 176.300 -0.061 0.000 1.098 55 R CA 0.589 56.661 56.100 -0.048 0.000 0.732 55 R CB -2.165 28.116 30.300 -0.032 0.000 1.152 55 R HN 1.126 nan 8.270 nan 0.000 0.455 59 T N -0.064 114.430 114.554 -0.100 0.000 2.840 59 T HA 0.326 4.675 4.350 -0.001 0.000 0.317 59 T C -2.272 172.342 174.700 -0.143 0.000 1.401 59 T CA -0.235 61.857 62.100 -0.012 0.000 1.028 59 T CB 1.859 70.804 68.868 0.128 0.000 1.317 59 T HN 0.436 nan 8.240 nan 0.000 0.495 60 D N 1.615 121.910 120.400 -0.175 0.000 2.455 60 D HA 0.069 4.709 4.640 -0.001 0.000 0.241 60 D C 0.999 177.157 176.300 -0.236 0.000 1.138 60 D CA 0.112 53.909 54.000 -0.340 0.000 0.877 60 D CB 0.457 40.930 40.800 -0.544 0.000 1.187 60 D HN 0.428 nan 8.370 nan 0.000 0.451 61 F N 2.530 122.450 119.950 -0.050 0.000 2.184 61 F HA -0.218 4.308 4.527 -0.001 0.000 0.301 61 F C 2.510 178.330 175.800 0.035 0.000 1.076 61 F CA 1.286 59.290 58.000 0.006 0.000 1.295 61 F CB -0.676 38.316 39.000 -0.013 0.000 1.026 61 F HN 0.524 nan 8.300 nan 0.000 0.494 62 A N -1.359 121.542 122.820 0.135 0.000 2.172 62 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 62 A C 1.607 179.313 177.584 0.203 0.000 1.154 62 A CA 1.035 53.147 52.037 0.124 0.000 0.701 62 A CB -1.280 17.749 19.000 0.048 0.000 0.789 62 A HN 0.565 nan 8.150 nan 0.000 0.465 63 H N -1.085 118.097 119.070 0.186 0.000 2.563 63 H HA 0.167 4.723 4.556 -0.001 0.000 0.272 63 H C 0.938 176.464 175.328 0.329 0.000 1.005 63 H CA 0.171 56.354 56.048 0.226 0.000 1.171 63 H CB 0.002 29.855 29.762 0.152 0.000 1.351 63 H HN 0.373 nan 8.280 nan 0.000 0.602 64 L N 0.198 121.620 121.223 0.333 0.000 2.700 64 L HA 0.037 4.376 4.340 -0.001 0.000 0.234 64 L C 1.143 177.999 176.870 -0.022 0.000 1.156 64 L CA -0.259 54.638 54.840 0.095 0.000 0.946 64 L CB 0.174 42.371 42.059 0.229 0.000 1.216 64 L HN 0.256 nan 8.230 nan 0.000 0.493 65 N N 1.059 119.862 118.700 0.171 0.000 2.120 65 N HA -0.220 4.519 4.740 -0.001 0.000 0.188 65 N C 1.720 177.278 175.510 0.079 0.000 1.024 65 N CA 1.529 54.670 53.050 0.152 0.000 0.852 65 N CB -0.227 38.374 38.487 0.189 0.000 1.003 65 N HN 0.560 nan 8.380 nan 0.000 0.424 66 W N 0.396 121.776 121.300 0.133 0.000 2.325 66 W HA -0.164 4.495 4.660 -0.001 0.000 0.299 66 W C 1.688 178.271 176.519 0.106 0.000 1.215 66 W CA 0.249 57.655 57.345 0.102 0.000 1.244 66 W CB -1.459 28.049 29.460 0.081 0.000 1.140 66 W HN -0.016 nan 8.180 nan 0.000 0.523 67 F N 2.582 121.716 119.950 -1.359 0.000 2.187 67 F HA 0.005 4.531 4.527 -0.001 0.000 0.295 67 F C 2.750 178.107 175.800 -0.738 0.000 1.091 67 F CA 2.317 59.464 58.000 -1.421 0.000 1.308 67 F CB -0.644 37.189 39.000 -1.945 0.000 1.030 67 F HN -0.233 nan 8.300 nan 0.000 0.487 68 K N 0.413 120.481 120.400 -0.553 0.000 2.074 68 K HA -0.285 4.034 4.320 -0.001 0.000 0.209 68 K C 2.486 178.975 176.600 -0.186 0.000 1.048 68 K CA 1.830 57.989 56.287 -0.214 0.000 0.926 68 K CB -0.305 32.306 32.500 0.185 0.000 0.713 68 K HN 0.244 nan 8.250 nan 0.000 0.444 69 R N -0.346 120.091 120.500 -0.105 0.000 2.081 69 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 69 R C 2.268 178.511 176.300 -0.094 0.000 1.131 69 R CA 1.603 57.678 56.100 -0.042 0.000 0.960 69 R CB -0.400 29.935 30.300 0.059 0.000 0.856 69 R HN 0.270 nan 8.270 nan 0.000 0.436 70 F N 1.296 121.086 119.950 -0.267 0.000 2.095 70 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 70 F C 1.888 177.412 175.800 -0.459 0.000 1.104 70 F CA 1.409 59.225 58.000 -0.307 0.000 1.232 70 F CB -0.196 38.615 39.000 -0.316 0.000 0.987 70 F HN -0.042 nan 8.300 nan 0.000 0.475 71 I N 0.851 121.022 120.570 -0.665 0.000 2.127 71 I HA -0.302 3.867 4.170 -0.001 0.000 0.241 71 I C 2.073 177.879 176.117 -0.518 0.000 1.075 71 I CA 1.704 62.551 61.300 -0.755 0.000 1.334 71 I CB -1.497 36.125 38.000 -0.629 0.000 1.040 71 I HN 0.192 nan 8.210 nan 0.000 0.405 72 D N 0.582 120.802 120.400 -0.300 0.000 2.117 72 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 72 D C 2.096 178.292 176.300 -0.175 0.000 0.982 72 D CA 1.154 55.061 54.000 -0.155 0.000 0.828 72 D CB -0.099 40.658 40.800 -0.071 0.000 0.967 72 D HN 0.493 nan 8.370 nan 0.000 0.464 73 E N -0.365 119.700 120.200 -0.224 0.000 2.400 73 E HA 0.034 4.383 4.350 -0.001 0.000 0.195 73 E C 1.726 178.176 176.600 -0.250 0.000 1.012 73 E CA 0.083 56.379 56.400 -0.173 0.000 0.875 73 E CB 0.915 30.555 29.700 -0.099 0.000 0.859 73 E HN 0.083 nan 8.360 nan 0.000 0.498 74 V N 0.274 119.901 119.914 -0.478 0.000 2.908 74 V HA 0.015 4.134 4.120 -0.001 0.000 0.240 74 V C 1.761 177.523 176.094 -0.552 0.000 1.117 74 V CA 0.607 62.534 62.300 -0.622 0.000 1.133 74 V CB 0.205 31.333 31.823 -1.160 0.000 0.857 74 V HN 0.167 nan 8.190 nan 0.000 0.478 75 L N -0.580 120.267 121.223 -0.628 0.000 2.500 75 L HA 0.278 4.617 4.340 -0.001 0.000 0.219 75 L C 0.698 177.475 176.870 -0.154 0.000 1.057 75 L CA 0.153 54.686 54.840 -0.511 0.000 0.854 75 L CB 0.117 41.561 42.059 -1.024 0.000 1.078 75 L HN 0.298 nan 8.230 nan 0.000 0.480 76 D N -0.063 120.276 120.400 -0.101 0.000 2.425 76 D HA 0.008 4.648 4.640 -0.001 0.000 0.247 76 D C -0.005 176.455 176.300 0.266 0.000 1.147 76 D CA 0.373 54.503 54.000 0.216 0.000 0.879 76 D CB 0.204 41.125 40.800 0.201 0.000 1.179 76 D HN 0.155 nan 8.370 nan 0.000 0.456 77 H N 1.233 120.400 119.070 0.161 0.000 2.826 77 H HA -0.153 4.402 4.556 -0.001 0.000 0.306 77 H C -0.377 174.997 175.328 0.077 0.000 1.235 77 H CA 0.863 56.967 56.048 0.094 0.000 1.150 77 H CB -0.689 29.099 29.762 0.044 0.000 1.409 77 H HN 0.280 nan 8.280 nan 0.000 0.420 78 R N -0.379 120.224 120.500 0.171 0.000 2.930 78 R HA 0.561 4.900 4.340 -0.001 0.000 0.257 78 R C -0.679 175.735 176.300 0.189 0.000 1.107 78 R CA -1.031 55.152 56.100 0.138 0.000 0.999 78 R CB 1.062 31.417 30.300 0.091 0.000 1.209 78 R HN 0.081 nan 8.270 nan 0.000 0.486 79 F N 1.498 121.466 119.950 0.031 0.000 2.402 79 F HA 0.491 5.017 4.527 -0.001 0.000 0.355 79 F C -0.287 175.652 175.800 0.232 0.000 1.123 79 F CA -0.772 57.292 58.000 0.107 0.000 1.021 79 F CB 0.733 39.707 39.000 -0.043 0.000 1.160 79 F HN 0.283 nan 8.300 nan 0.000 0.451 80 I N 7.902 128.414 120.570 -0.096 0.000 2.315 80 I HA 0.371 4.540 4.170 -0.001 0.000 0.291 80 I C -0.490 175.678 176.117 0.084 0.000 1.006 80 I CA -0.432 60.904 61.300 0.059 0.000 1.265 80 I CB 1.306 39.334 38.000 0.047 0.000 1.387 80 I HN 0.543 nan 8.210 nan 0.000 0.475 81 I N 5.603 126.332 120.570 0.264 0.000 2.533 81 I HA 0.289 4.458 4.170 -0.001 0.000 0.290 81 I C -0.635 175.589 176.117 0.179 0.000 1.056 81 I CA -0.635 60.867 61.300 0.338 0.000 1.057 81 I CB 1.877 40.165 38.000 0.480 0.000 1.240 81 I HN 0.475 nan 8.210 nan 0.000 0.423 82 D N 6.062 126.575 120.400 0.188 0.000 2.417 82 D HA -0.019 4.620 4.640 -0.001 0.000 0.250 82 D C 1.145 177.515 176.300 0.115 0.000 1.166 82 D CA 0.360 54.435 54.000 0.125 0.000 0.881 82 D CB 1.044 42.053 40.800 0.348 0.000 1.164 82 D HN 0.624 nan 8.370 nan 0.000 0.467 83 I N 3.009 123.571 120.570 -0.012 0.000 2.300 83 I HA -0.290 3.880 4.170 -0.001 0.000 0.252 83 I C 0.856 176.777 176.117 -0.327 0.000 1.119 83 I CA 1.592 62.721 61.300 -0.286 0.000 1.384 83 I CB 0.258 38.159 38.000 -0.165 0.000 1.062 83 I HN 0.311 nan 8.210 nan 0.000 0.426 84 D N 0.411 120.722 120.400 -0.148 0.000 2.368 84 D HA 0.030 4.669 4.640 -0.001 0.000 0.218 84 D C 0.060 176.054 176.300 -0.510 0.000 1.112 84 D CA 0.069 53.934 54.000 -0.226 0.000 0.834 84 D CB -0.401 40.350 40.800 -0.082 0.000 0.953 84 D HN 0.363 nan 8.370 nan 0.000 0.505 85 D N 1.159 121.317 120.400 -0.404 0.000 2.458 85 D HA -0.026 4.614 4.640 -0.001 0.000 0.243 85 D C -1.541 174.490 176.300 -0.449 0.000 1.146 85 D CA -1.375 52.219 54.000 -0.675 0.000 0.877 85 D CB 1.827 42.580 40.800 -0.078 0.000 1.176 85 D HN -0.051 nan 8.370 nan 0.000 0.461 86 P HA -0.031 nan 4.420 nan 0.000 0.225 86 P C 1.264 178.500 177.300 -0.107 0.000 1.148 86 P CA 0.705 63.639 63.100 -0.276 0.000 0.779 86 P CB 0.236 31.799 31.700 -0.228 0.000 0.780 87 L N -3.183 117.999 121.223 -0.069 0.000 2.567 87 L HA 0.075 4.414 4.340 -0.001 0.000 0.225 87 L C 2.001 178.849 176.870 -0.036 0.000 1.119 87 L CA -0.008 54.816 54.840 -0.027 0.000 0.871 87 L CB -0.565 41.496 42.059 0.004 0.000 1.036 87 L HN -0.088 nan 8.230 nan 0.000 0.459 88 F N 2.917 122.782 119.950 -0.140 0.000 2.063 88 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 88 F C -0.350 175.381 175.800 -0.116 0.000 1.105 88 F CA 2.372 60.283 58.000 -0.148 0.000 1.215 88 F CB -1.086 37.829 39.000 -0.142 0.000 0.972 88 F HN 0.106 nan 8.300 nan 0.000 0.483 89 P HA -0.090 nan 4.420 nan 0.000 0.221 89 P C 1.440 178.717 177.300 -0.039 0.000 1.150 89 P CA 1.937 65.073 63.100 0.059 0.000 0.800 89 P CB -0.314 31.427 31.700 0.068 0.000 0.787 90 T N 0.605 115.123 114.554 -0.060 0.000 2.812 90 T HA -0.007 4.343 4.350 -0.001 0.000 0.264 90 T C 1.903 176.539 174.700 -0.107 0.000 1.042 90 T CA 1.062 63.121 62.100 -0.068 0.000 1.140 90 T CB -0.641 68.197 68.868 -0.050 0.000 0.870 90 T HN 0.085 nan 8.240 nan 0.000 0.445 91 L N -0.233 120.874 121.223 -0.193 0.000 2.341 91 L HA 0.197 4.537 4.340 -0.001 0.000 0.214 91 L C 0.257 176.922 176.870 -0.341 0.000 1.115 91 L CA 0.546 55.231 54.840 -0.260 0.000 0.820 91 L CB -0.018 41.845 42.059 -0.327 0.000 0.944 91 L HN 0.163 nan 8.230 nan 0.000 0.452 92 L N 0.250 121.237 121.223 -0.392 0.000 2.784 92 L HA 0.260 4.599 4.340 -0.001 0.000 0.241 92 L C -1.592 175.361 176.870 0.139 0.000 1.352 92 L CA -0.834 53.943 54.840 -0.104 0.000 0.911 92 L CB 0.444 42.176 42.059 -0.544 0.000 1.227 92 L HN -0.190 nan 8.230 nan 0.000 0.501 93 P HA -0.159 nan 4.420 nan 0.000 0.221 93 P C 0.905 178.144 177.300 -0.101 0.000 1.145 93 P CA 1.477 64.573 63.100 -0.007 0.000 0.795 93 P CB 0.137 31.784 31.700 -0.088 0.000 0.775 94 H N -2.532 116.557 119.070 0.032 0.000 2.555 94 H HA 0.156 4.712 4.556 -0.001 0.000 0.269 94 H C 0.397 175.296 175.328 -0.715 0.000 0.988 94 H CA 0.680 56.513 56.048 -0.359 0.000 1.178 94 H CB -0.581 28.843 29.762 -0.564 0.000 1.373 94 H HN 0.151 nan 8.280 nan 0.000 0.588 95 F N -1.099 118.845 119.950 -0.010 0.000 2.841 95 F HA 0.415 4.941 4.527 -0.001 0.000 0.358 95 F C 1.384 177.262 175.800 0.130 0.000 1.261 95 F CA -0.250 57.760 58.000 0.016 0.000 1.233 95 F CB 0.385 39.377 39.000 -0.013 0.000 1.008 95 F HN 0.090 nan 8.300 nan 0.000 0.507 96 A N 0.129 123.035 122.820 0.144 0.000 2.015 96 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 96 A C 1.988 179.650 177.584 0.129 0.000 1.163 96 A CA 2.040 54.165 52.037 0.147 0.000 0.646 96 A CB -0.453 18.570 19.000 0.039 0.000 0.806 96 A HN 0.454 nan 8.150 nan 0.000 0.448 97 D N -0.961 119.490 120.400 0.085 0.000 2.355 97 D HA -0.063 4.576 4.640 -0.001 0.000 0.218 97 D C 0.521 176.855 176.300 0.056 0.000 1.004 97 D CA 0.575 54.604 54.000 0.048 0.000 0.880 97 D CB -0.562 40.250 40.800 0.020 0.000 0.911 97 D HN 0.482 nan 8.370 nan 0.000 0.528 98 K N -0.699 119.777 120.400 0.125 0.000 3.088 98 K HA -0.214 4.106 4.320 -0.001 0.000 0.273 98 K C 1.007 177.663 176.600 0.095 0.000 1.111 98 K CA 0.917 57.249 56.287 0.075 0.000 0.803 98 K CB -2.409 29.989 32.500 -0.171 0.000 1.226 98 K HN 0.415 nan 8.250 nan 0.000 0.485 99 S N -0.665 115.107 115.700 0.120 0.000 2.475 99 S HA 0.199 4.668 4.470 -0.001 0.000 0.224 99 S C 1.308 175.991 174.600 0.137 0.000 1.042 99 S CA 0.098 58.366 58.200 0.113 0.000 0.935 99 S CB 0.510 63.754 63.200 0.072 0.000 0.801 99 S HN 0.404 nan 8.310 nan 0.000 0.509 100 A N 2.039 124.973 122.820 0.190 0.000 3.202 100 A HA 0.651 4.970 4.320 -0.001 0.000 0.258 100 A C -0.138 177.524 177.584 0.129 0.000 1.572 100 A CA -0.558 51.596 52.037 0.195 0.000 1.241 100 A CB -0.712 18.426 19.000 0.229 0.000 1.127 100 A HN 0.536 nan 8.150 nan 0.000 0.648 101 L N 0.446 121.672 121.223 0.005 0.000 2.329 101 L HA 0.496 4.835 4.340 -0.001 0.000 0.279 101 L C -0.675 176.049 176.870 -0.242 0.000 1.014 101 L CA -0.999 53.700 54.840 -0.235 0.000 0.814 101 L CB 2.175 44.005 42.059 -0.382 0.000 1.257 101 L HN 0.053 nan 8.230 nan 0.000 0.424 102 V N 1.488 121.220 119.914 -0.304 0.000 2.304 102 V HA 0.231 4.351 4.120 -0.001 0.000 0.269 102 V C -0.311 175.612 176.094 -0.285 0.000 1.036 102 V CA -0.514 61.688 62.300 -0.164 0.000 0.840 102 V CB 0.335 32.122 31.823 -0.060 0.000 1.036 102 V HN 0.596 nan 8.190 nan 0.000 0.466 106 E N 1.139 121.506 120.200 0.278 0.000 2.472 106 E HA 0.050 4.399 4.350 -0.001 0.000 0.200 106 E C 1.218 178.221 176.600 0.671 0.000 1.046 106 E CA 1.139 57.775 56.400 0.393 0.000 0.871 106 E CB 0.034 30.003 29.700 0.450 0.000 0.806 106 E HN 0.479 nan 8.360 nan 0.000 0.533 107 G N -0.425 108.686 108.800 0.518 0.000 2.144 107 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 107 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 107 G C -0.137 175.089 174.900 0.544 0.000 0.988 107 G CA 0.134 45.542 45.100 0.512 0.000 0.659 107 G HN 0.357 nan 8.290 nan 0.000 0.522 108 Y N -0.499 120.093 120.300 0.486 0.000 2.534 108 Y HA 0.888 5.437 4.550 -0.001 0.000 0.329 108 Y C 0.108 176.057 175.900 0.082 0.000 1.154 108 Y CA -1.471 56.770 58.100 0.233 0.000 1.192 108 Y CB 1.289 39.866 38.460 0.195 0.000 1.275 108 Y HN 0.818 nan 8.280 nan 0.000 0.491 109 A N 2.391 124.943 122.820 -0.447 0.000 2.423 109 A HA 0.861 5.180 4.320 -0.001 0.000 0.304 109 A C -0.863 176.574 177.584 -0.246 0.000 1.104 109 A CA -1.369 50.222 52.037 -0.744 0.000 0.757 109 A CB 1.427 19.351 19.000 -1.793 0.000 1.313 109 A HN 0.864 nan 8.150 nan 0.000 0.423 110 R N -0.073 120.304 120.500 -0.206 0.000 2.828 110 R HA 0.597 4.936 4.340 -0.001 0.000 0.264 110 R C -0.213 175.928 176.300 -0.265 0.000 1.022 110 R CA -0.817 55.243 56.100 -0.067 0.000 1.021 110 R CB 1.610 31.996 30.300 0.143 0.000 1.163 110 R HN 0.736 nan 8.270 nan 0.000 0.494 111 V N -1.187 118.482 119.914 -0.408 0.000 2.999 111 V HA 0.039 4.158 4.120 -0.001 0.000 0.307 111 V C 0.297 176.091 176.094 -0.499 0.000 1.084 111 V CA -0.368 61.440 62.300 -0.821 0.000 1.155 111 V CB 0.660 31.470 31.823 -1.689 0.000 0.975 111 V HN 0.625 nan 8.190 nan 0.000 0.490 112 D N 2.252 122.478 120.400 -0.289 0.000 2.344 112 D HA 0.169 4.808 4.640 -0.001 0.000 0.253 112 D C 0.595 176.903 176.300 0.014 0.000 1.255 112 D CA 0.065 54.064 54.000 -0.003 0.000 0.894 112 D CB 0.423 41.288 40.800 0.109 0.000 1.067 112 D HN 0.596 nan 8.370 nan 0.000 0.492 113 F N 1.974 121.963 119.950 0.066 0.000 2.365 113 F HA -0.107 4.419 4.527 -0.001 0.000 0.300 113 F C 2.248 178.088 175.800 0.067 0.000 1.090 113 F CA 0.479 58.524 58.000 0.076 0.000 1.408 113 F CB 0.206 39.232 39.000 0.043 0.000 1.060 113 F HN 0.378 nan 8.300 nan 0.000 0.534 114 E N 0.184 120.497 120.200 0.187 0.000 2.160 114 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 114 E C 2.167 178.798 176.600 0.053 0.000 0.991 114 E CA 0.795 57.260 56.400 0.107 0.000 0.810 114 E CB -0.516 29.233 29.700 0.082 0.000 0.742 114 E HN 0.416 nan 8.360 nan 0.000 0.466 115 R N 0.962 121.482 120.500 0.033 0.000 2.193 115 R HA -0.070 4.270 4.340 -0.001 0.000 0.229 115 R C 1.883 178.099 176.300 -0.138 0.000 1.110 115 R CA 1.045 57.090 56.100 -0.092 0.000 0.988 115 R CB -0.054 30.105 30.300 -0.235 0.000 0.871 115 R HN 0.273 nan 8.270 nan 0.000 0.458 116 I N -2.834 117.694 120.570 -0.070 0.000 3.817 116 I HA 0.280 4.449 4.170 -0.001 0.000 0.325 116 I C -0.517 175.615 176.117 0.024 0.000 1.550 116 I CA -0.768 60.478 61.300 -0.090 0.000 1.100 116 I CB 0.398 38.277 38.000 -0.202 0.000 1.216 116 I HN -0.210 nan 8.210 nan 0.000 0.481 117 K N 2.183 122.612 120.400 0.049 0.000 2.489 117 K HA 0.264 4.583 4.320 -0.001 0.000 0.278 117 K C 1.387 178.010 176.600 0.039 0.000 1.000 117 K CA 1.459 57.784 56.287 0.064 0.000 1.012 117 K CB 0.350 32.883 32.500 0.054 0.000 0.903 117 K HN 0.568 nan 8.250 nan 0.000 0.485 118 G N 2.325 111.152 108.800 0.044 0.000 2.189 118 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.267 118 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.267 118 G C -0.027 174.892 174.900 0.032 0.000 0.975 118 G CA 0.254 45.373 45.100 0.033 0.000 0.644 118 G HN 0.649 nan 8.290 nan 0.000 0.537 119 E N 0.980 121.199 120.200 0.033 0.000 2.392 119 E HA 0.401 4.750 4.350 -0.001 0.000 0.256 119 E C 1.278 177.905 176.600 0.045 0.000 1.145 119 E CA 0.443 56.861 56.400 0.031 0.000 0.929 119 E CB 0.792 30.486 29.700 -0.010 0.000 0.998 119 E HN 0.663 nan 8.360 nan 0.000 0.442 120 S N 0.114 115.842 115.700 0.046 0.000 2.589 120 S HA 0.044 4.513 4.470 -0.001 0.000 0.265 120 S C 1.237 175.866 174.600 0.047 0.000 1.342 120 S CA -0.167 58.058 58.200 0.041 0.000 1.005 120 S CB 1.008 64.231 63.200 0.037 0.000 0.909 120 S HN 0.387 nan 8.310 nan 0.000 0.555 121 S N 2.545 118.267 115.700 0.036 0.000 2.365 121 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 121 S C -0.881 173.740 174.600 0.034 0.000 1.039 121 S CA 1.800 60.021 58.200 0.034 0.000 1.033 121 S CB -1.672 61.540 63.200 0.019 0.000 0.887 121 S HN 0.709 nan 8.310 nan 0.000 0.447 122 P HA -0.003 nan 4.420 nan 0.000 0.217 122 P C 1.311 178.616 177.300 0.008 0.000 1.150 122 P CA 0.692 63.797 63.100 0.008 0.000 0.832 122 P CB -0.111 31.590 31.700 0.002 0.000 0.787 123 I N -0.956 119.635 120.570 0.034 0.000 2.163 123 I HA -0.199 3.971 4.170 -0.001 0.000 0.243 123 I C 2.286 178.488 176.117 0.141 0.000 1.085 123 I CA 1.586 62.920 61.300 0.056 0.000 1.347 123 I CB -1.505 36.539 38.000 0.074 0.000 1.044 123 I HN -0.009 nan 8.210 nan 0.000 0.408 124 L N 0.181 121.504 121.223 0.167 0.000 2.083 124 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 124 L C 2.463 179.468 176.870 0.224 0.000 1.083 124 L CA 1.288 56.290 54.840 0.271 0.000 0.752 124 L CB -0.600 41.585 42.059 0.210 0.000 0.899 124 L HN 0.258 nan 8.230 nan 0.000 0.433 125 E N 0.068 120.322 120.200 0.089 0.000 2.077 125 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 125 E C 2.049 178.629 176.600 -0.033 0.000 0.989 125 E CA 1.175 57.592 56.400 0.027 0.000 0.800 125 E CB -0.168 29.526 29.700 -0.009 0.000 0.746 125 E HN 0.256 nan 8.360 nan 0.000 0.452 126 L N 0.114 121.279 121.223 -0.098 0.000 1.970 126 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 126 L C 1.995 178.694 176.870 -0.285 0.000 1.071 126 L CA 1.853 56.531 54.840 -0.270 0.000 0.751 126 L CB -0.657 41.192 42.059 -0.350 0.000 0.889 126 L HN 0.109 nan 8.230 nan 0.000 0.432 127 Y N 0.343 120.693 120.300 0.084 0.000 2.274 127 Y HA -0.146 4.403 4.550 -0.001 0.000 0.290 127 Y C 2.589 178.602 175.900 0.188 0.000 1.145 127 Y CA 1.359 59.531 58.100 0.120 0.000 1.203 127 Y CB -0.531 37.890 38.460 -0.064 0.000 0.984 127 Y HN 0.307 nan 8.280 nan 0.000 0.533 128 E N -0.312 120.150 120.200 0.436 0.000 2.265 128 E HA -0.141 4.208 4.350 -0.001 0.000 0.196 128 E C 2.093 178.762 176.600 0.116 0.000 0.996 128 E CA 1.168 57.788 56.400 0.368 0.000 0.832 128 E CB -0.223 29.578 29.700 0.168 0.000 0.756 128 E HN 0.445 nan 8.360 nan 0.000 0.491 129 S N 0.361 116.010 115.700 -0.086 0.000 2.428 129 S HA -0.040 4.429 4.470 -0.001 0.000 0.230 129 S C 0.579 175.060 174.600 -0.198 0.000 1.014 129 S CA 0.359 58.418 58.200 -0.235 0.000 0.957 129 S CB -0.139 62.764 63.200 -0.495 0.000 0.784 129 S HN 0.077 nan 8.310 nan 0.000 0.499 130 F N 1.924 121.940 119.950 0.109 0.000 2.438 130 F HA 0.354 4.880 4.527 -0.001 0.000 0.356 130 F C 0.066 175.926 175.800 0.100 0.000 1.099 130 F CA -0.924 57.144 58.000 0.114 0.000 1.185 130 F CB 0.489 39.510 39.000 0.035 0.000 1.115 130 F HN -0.216 nan 8.300 nan 0.000 0.526 131 V N 5.394 125.497 119.914 0.316 0.000 2.313 131 V HA 0.309 4.428 4.120 -0.001 0.000 0.278 131 V C -0.271 175.922 176.094 0.165 0.000 1.017 131 V CA -0.758 61.653 62.300 0.186 0.000 0.823 131 V CB 1.299 33.156 31.823 0.056 0.000 1.010 131 V HN 0.468 nan 8.190 nan 0.000 0.443 132 V N 6.607 126.580 119.914 0.098 0.000 2.465 132 V HA 0.576 4.695 4.120 -0.001 0.000 0.279 132 V C 0.094 176.135 176.094 -0.087 0.000 1.045 132 V CA -0.297 62.012 62.300 0.015 0.000 0.938 132 V CB 1.677 33.470 31.823 -0.050 0.000 0.986 132 V HN 0.724 nan 8.190 nan 0.000 0.467 133 V N 2.894 122.701 119.914 -0.179 0.000 3.074 133 V HA 0.633 4.752 4.120 -0.001 0.000 0.314 133 V C 0.019 175.915 176.094 -0.331 0.000 1.117 133 V CA -1.220 60.809 62.300 -0.452 0.000 1.014 133 V CB 2.156 33.213 31.823 -1.277 0.000 1.057 133 V HN 0.713 nan 8.190 nan 0.000 0.438 134 R N 1.768 122.093 120.500 -0.292 0.000 3.782 134 R HA 0.553 4.892 4.340 -0.001 0.000 0.291 134 R C -0.980 175.331 176.300 0.017 0.000 1.539 134 R CA 0.108 56.161 56.100 -0.078 0.000 1.345 134 R CB -0.240 30.039 30.300 -0.034 0.000 1.408 134 R HN 0.770 nan 8.270 nan 0.000 0.654 135 F N -5.079 114.896 119.950 0.042 0.000 2.741 135 F HA 0.313 4.840 4.527 -0.002 0.000 0.311 135 F C -0.825 175.043 175.800 0.114 0.000 1.149 135 F CA -1.649 56.386 58.000 0.059 0.000 0.930 135 F CB 0.697 39.701 39.000 0.007 0.000 1.312 135 F HN -0.308 nan 8.300 nan 0.000 0.450 136 V N 3.438 123.571 119.914 0.365 0.000 2.470 136 V HA 0.338 4.457 4.120 -0.001 0.000 0.276 136 V C -1.816 174.500 176.094 0.370 0.000 1.040 136 V CA -1.843 60.599 62.300 0.236 0.000 1.008 136 V CB 1.078 32.847 31.823 -0.089 0.000 0.990 136 V HN 0.639 nan 8.190 nan 0.000 0.477 137 P HA 0.117 nan 4.420 nan 0.000 0.225 137 P C 0.316 177.875 177.300 0.432 0.000 1.768 137 P CA -0.154 63.212 63.100 0.444 0.000 0.943 137 P CB -0.914 30.995 31.700 0.347 0.000 1.936 138 T N -2.908 111.821 114.554 0.291 0.000 2.813 138 T HA 0.114 4.463 4.350 -0.001 0.000 0.297 138 T C 1.533 176.364 174.700 0.219 0.000 1.036 138 T CA -0.225 62.029 62.100 0.256 0.000 1.044 138 T CB 0.260 69.207 68.868 0.132 0.000 0.993 138 T HN -0.021 nan 8.240 nan 0.000 0.535 139 S N 0.971 116.825 115.700 0.258 0.000 2.370 139 S HA -0.141 4.329 4.470 -0.001 0.000 0.226 139 S C 1.987 176.685 174.600 0.162 0.000 1.033 139 S CA 1.665 60.059 58.200 0.322 0.000 1.011 139 S CB -0.519 62.910 63.200 0.381 0.000 0.852 139 S HN 0.850 nan 8.310 nan 0.000 0.457 140 E N 1.400 121.663 120.200 0.105 0.000 2.077 140 E HA -0.054 4.296 4.350 -0.001 0.000 0.193 140 E C 2.307 178.881 176.600 -0.043 0.000 0.989 140 E CA 1.328 57.752 56.400 0.040 0.000 0.800 140 E CB -0.268 29.451 29.700 0.033 0.000 0.746 140 E HN 0.325 nan 8.360 nan 0.000 0.452 141 S N 0.252 115.901 115.700 -0.084 0.000 2.383 141 S HA -0.056 4.413 4.470 -0.001 0.000 0.227 141 S C 2.005 176.323 174.600 -0.471 0.000 1.026 141 S CA 0.709 58.729 58.200 -0.300 0.000 0.981 141 S CB -0.157 62.892 63.200 -0.252 0.000 0.818 141 S HN 0.166 nan 8.310 nan 0.000 0.472 142 I N 1.800 122.220 120.570 -0.250 0.000 2.252 142 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 142 I C 2.716 178.744 176.117 -0.148 0.000 1.102 142 I CA 1.039 62.223 61.300 -0.192 0.000 1.385 142 I CB -0.495 37.207 38.000 -0.497 0.000 1.064 142 I HN 0.256 nan 8.210 nan 0.000 0.414 143 A N 0.426 123.165 122.820 -0.135 0.000 1.883 143 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 143 A C 2.490 180.059 177.584 -0.025 0.000 1.186 143 A CA 2.439 54.473 52.037 -0.004 0.000 0.624 143 A CB -0.882 18.165 19.000 0.078 0.000 0.822 143 A HN 0.429 nan 8.150 nan 0.000 0.444 144 S N -1.543 114.125 115.700 -0.053 0.000 2.368 144 S HA -0.209 4.260 4.470 -0.001 0.000 0.225 144 S C 1.545 176.142 174.600 -0.005 0.000 1.030 144 S CA 1.376 59.549 58.200 -0.044 0.000 0.999 144 S CB -0.578 62.580 63.200 -0.070 0.000 0.844 144 S HN 0.824 nan 8.310 nan 0.000 0.459 145 W N 2.578 123.718 121.300 -0.268 0.000 2.335 145 W HA -0.039 4.620 4.660 -0.002 0.000 0.311 145 W C 1.682 178.186 176.519 -0.026 0.000 1.213 145 W CA 0.939 58.188 57.345 -0.160 0.000 1.274 145 W CB -0.736 28.606 29.460 -0.196 0.000 1.148 145 W HN 0.199 nan 8.180 nan 0.000 0.498 146 L N 0.094 121.189 121.223 -0.214 0.000 2.093 146 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 146 L C 2.491 179.220 176.870 -0.235 0.000 1.085 146 L CA 0.890 55.535 54.840 -0.325 0.000 0.755 146 L CB -1.153 40.857 42.059 -0.082 0.000 0.904 146 L HN 0.072 nan 8.230 nan 0.000 0.435 147 L N 0.227 121.369 121.223 -0.136 0.000 2.012 147 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 147 L C 2.454 179.267 176.870 -0.094 0.000 1.073 147 L CA 1.856 56.633 54.840 -0.106 0.000 0.748 147 L CB -0.447 41.580 42.059 -0.054 0.000 0.891 147 L HN 0.235 nan 8.230 nan 0.000 0.431 148 E N -0.779 119.381 120.200 -0.067 0.000 2.058 148 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 148 E C 2.150 178.707 176.600 -0.073 0.000 0.997 148 E CA 1.474 57.855 56.400 -0.032 0.000 0.801 148 E CB -0.461 29.270 29.700 0.052 0.000 0.746 148 E HN 0.427 nan 8.360 nan 0.000 0.450 149 L N 1.157 122.279 121.223 -0.169 0.000 2.012 149 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 149 L C 2.158 178.986 176.870 -0.070 0.000 1.073 149 L CA 1.613 56.349 54.840 -0.175 0.000 0.748 149 L CB -0.399 41.427 42.059 -0.389 0.000 0.891 149 L HN 0.094 nan 8.230 nan 0.000 0.431 150 L N -0.989 120.167 121.223 -0.112 0.000 2.056 150 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 150 L C 2.749 179.598 176.870 -0.035 0.000 1.078 150 L CA 1.312 56.120 54.840 -0.053 0.000 0.749 150 L CB -0.469 41.428 42.059 -0.271 0.000 0.901 150 L HN 0.194 nan 8.230 nan 0.000 0.433 151 R N -0.265 120.199 120.500 -0.060 0.000 2.105 151 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 151 R C 2.491 178.760 176.300 -0.051 0.000 1.135 151 R CA 1.695 57.769 56.100 -0.043 0.000 0.967 151 R CB -0.384 29.896 30.300 -0.033 0.000 0.861 151 R HN 0.485 nan 8.270 nan 0.000 0.442 152 S N -0.241 115.423 115.700 -0.060 0.000 2.496 152 S HA 0.060 4.529 4.470 -0.001 0.000 0.224 152 S C 1.716 176.239 174.600 -0.127 0.000 0.996 152 S CA 0.217 58.373 58.200 -0.074 0.000 0.927 152 S CB 0.249 63.415 63.200 -0.056 0.000 0.774 152 S HN 0.150 nan 8.310 nan 0.000 0.524 153 R N 0.336 120.733 120.500 -0.172 0.000 2.225 153 R HA 0.413 4.753 4.340 -0.001 0.000 0.194 153 R C 1.655 177.779 176.300 -0.293 0.000 0.957 153 R CA 0.153 56.048 56.100 -0.342 0.000 1.042 153 R CB -0.381 29.492 30.300 -0.712 0.000 1.004 153 R HN 0.398 nan 8.270 nan 0.000 0.509 154 I N 1.794 122.281 120.570 -0.138 0.000 3.251 154 I HA -0.108 4.061 4.170 -0.001 0.000 0.277 154 I C 2.381 178.451 176.117 -0.078 0.000 1.268 154 I CA 0.693 61.953 61.300 -0.067 0.000 1.449 154 I CB -0.423 37.589 38.000 0.019 0.000 1.083 154 I HN 0.186 nan 8.210 nan 0.000 0.464 155 Q N 2.072 121.819 119.800 -0.088 0.000 2.135 155 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 155 Q C -0.635 175.320 176.000 -0.074 0.000 0.981 155 Q CA 1.790 57.553 55.803 -0.068 0.000 0.856 155 Q CB -1.138 27.563 28.738 -0.061 0.000 0.902 155 Q HN 0.286 nan 8.270 nan 0.000 0.425 156 P HA -0.104 nan 4.420 nan 0.000 0.222 156 P C 1.052 178.292 177.300 -0.100 0.000 1.142 156 P CA 0.939 63.979 63.100 -0.101 0.000 0.788 156 P CB -0.179 31.443 31.700 -0.129 0.000 0.767 157 L N -2.571 118.593 121.223 -0.098 0.000 2.395 157 L HA 0.120 4.459 4.340 -0.001 0.000 0.218 157 L C 1.450 178.293 176.870 -0.044 0.000 1.130 157 L CA 0.769 55.556 54.840 -0.088 0.000 0.826 157 L CB -1.126 40.892 42.059 -0.068 0.000 0.941 157 L HN 0.111 nan 8.230 nan 0.000 0.451 158 G N 1.335 110.113 108.800 -0.037 0.000 2.246 158 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.273 158 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.273 158 G C 0.058 174.954 174.900 -0.007 0.000 1.055 158 G CA 0.418 45.505 45.100 -0.021 0.000 0.851 158 G HN 0.329 nan 8.290 nan 0.000 0.500 159 V N -4.054 115.859 119.914 -0.002 0.000 3.102 159 V HA 0.910 5.029 4.120 -0.001 0.000 0.312 159 V C 0.001 176.104 176.094 0.014 0.000 1.135 159 V CA -1.232 61.076 62.300 0.014 0.000 1.022 159 V CB 2.081 33.917 31.823 0.021 0.000 1.056 159 V HN 0.491 nan 8.190 nan 0.000 0.436 160 K N 1.383 121.798 120.400 0.025 0.000 2.130 160 K HA 0.691 5.010 4.320 -0.001 0.000 0.268 160 K C -1.024 175.594 176.600 0.030 0.000 0.983 160 K CA -0.694 55.607 56.287 0.024 0.000 0.893 160 K CB 1.954 34.473 32.500 0.032 0.000 1.066 160 K HN 0.710 nan 8.250 nan 0.000 0.450 161 V N 4.509 124.433 119.914 0.017 0.000 2.387 161 V HA -0.014 4.105 4.120 -0.001 0.000 0.260 161 V C 1.263 177.377 176.094 0.035 0.000 1.054 161 V CA 0.010 62.319 62.300 0.015 0.000 0.967 161 V CB 0.323 32.132 31.823 -0.024 0.000 1.036 161 V HN 0.985 nan 8.190 nan 0.000 0.481 162 S N 3.099 118.838 115.700 0.065 0.000 2.395 162 S HA 0.052 4.521 4.470 -0.001 0.000 0.225 162 S C 0.787 175.415 174.600 0.046 0.000 1.027 162 S CA 0.438 58.686 58.200 0.079 0.000 0.965 162 S CB 0.023 63.284 63.200 0.101 0.000 0.812 162 S HN 1.027 nan 8.310 nan 0.000 0.482 163 S N -0.997 114.706 115.700 0.005 0.000 2.595 163 S HA 0.655 5.124 4.470 -0.001 0.000 0.270 163 S C -1.479 173.124 174.600 0.006 0.000 1.145 163 S CA -0.908 57.218 58.200 -0.123 0.000 0.825 163 S CB 1.487 64.356 63.200 -0.553 0.000 1.107 163 S HN 0.246 nan 8.310 nan 0.000 0.461 164 V N 1.309 121.201 119.914 -0.037 0.000 2.588 164 V HA 0.544 4.663 4.120 -0.001 0.000 0.304 164 V C -0.444 175.684 176.094 0.056 0.000 1.042 164 V CA -0.558 61.774 62.300 0.053 0.000 0.877 164 V CB 1.642 33.475 31.823 0.018 0.000 0.996 164 V HN 0.952 nan 8.190 nan 0.000 0.425 165 E N 3.029 123.315 120.200 0.144 0.000 2.242 165 E HA 0.523 4.873 4.350 -0.001 0.000 0.275 165 E C -1.536 175.211 176.600 0.244 0.000 1.002 165 E CA -0.515 55.969 56.400 0.139 0.000 0.841 165 E CB 2.340 32.122 29.700 0.136 0.000 1.109 165 E HN 0.502 nan 8.360 nan 0.000 0.394 166 F N 2.964 122.946 119.950 0.053 0.000 2.553 166 F HA 0.301 4.827 4.527 -0.001 0.000 0.335 166 F C -1.674 174.143 175.800 0.029 0.000 1.148 166 F CA -0.991 57.048 58.000 0.065 0.000 0.963 166 F CB 0.619 39.666 39.000 0.079 0.000 1.217 166 F HN 0.239 nan 8.300 nan 0.000 0.441 167 L N 5.854 126.784 121.223 -0.489 0.000 2.313 167 L HA 0.283 4.622 4.340 -0.001 0.000 0.282 167 L C 1.300 177.731 176.870 -0.731 0.000 1.092 167 L CA 0.462 55.039 54.840 -0.439 0.000 0.831 167 L CB 1.069 42.961 42.059 -0.279 0.000 1.159 167 L HN 0.752 nan 8.230 nan 0.000 0.442 168 E N 1.239 121.178 120.200 -0.435 0.000 2.075 168 E HA -0.023 4.326 4.350 -0.001 0.000 0.190 168 E C 0.270 176.646 176.600 -0.373 0.000 0.969 168 E CA 0.988 57.124 56.400 -0.440 0.000 0.815 168 E CB 0.521 30.055 29.700 -0.275 0.000 0.776 168 E HN 0.778 nan 8.360 nan 0.000 0.457 169 T N -3.392 111.034 114.554 -0.215 0.000 2.838 169 T HA 0.311 4.660 4.350 -0.001 0.000 0.292 169 T C -2.248 172.392 174.700 -0.100 0.000 1.113 169 T CA -1.401 60.632 62.100 -0.113 0.000 1.008 169 T CB 1.483 70.327 68.868 -0.041 0.000 1.259 169 T HN -0.243 nan 8.240 nan 0.000 0.520 170 P HA -0.017 nan 4.420 nan 0.000 0.218 170 P C 0.828 178.102 177.300 -0.044 0.000 1.148 170 P CA 1.138 64.204 63.100 -0.058 0.000 0.822 170 P CB 0.066 31.741 31.700 -0.042 0.000 0.784 171 K N -0.030 120.351 120.400 -0.032 0.000 2.444 171 K HA 0.102 4.421 4.320 -0.001 0.000 0.193 171 K C 0.598 177.188 176.600 -0.018 0.000 1.024 171 K CA 0.241 56.517 56.287 -0.018 0.000 1.077 171 K CB 0.146 32.642 32.500 -0.007 0.000 0.833 171 K HN 0.215 nan 8.250 nan 0.000 0.517 172 S N 0.938 116.618 115.700 -0.034 0.000 2.572 172 S HA 0.536 5.005 4.470 -0.001 0.000 0.274 172 S C -0.965 173.609 174.600 -0.044 0.000 1.150 172 S CA -1.168 57.017 58.200 -0.025 0.000 0.944 172 S CB 1.809 65.001 63.200 -0.012 0.000 1.071 172 S HN 0.293 nan 8.310 nan 0.000 0.479 173 R N 1.036 121.527 120.500 -0.014 0.000 2.680 173 R HA 0.851 5.191 4.340 -0.001 0.000 0.269 173 R C -1.205 175.120 176.300 0.041 0.000 1.026 173 R CA -1.148 54.948 56.100 -0.007 0.000 0.889 173 R CB 1.297 31.583 30.300 -0.022 0.000 1.241 173 R HN 0.831 nan 8.270 nan 0.000 0.463 174 A N 1.790 124.661 122.820 0.084 0.000 2.311 174 A HA 0.791 5.110 4.320 -0.001 0.000 0.334 174 A C -0.771 176.858 177.584 0.076 0.000 1.139 174 A CA -0.919 51.174 52.037 0.093 0.000 0.830 174 A CB 1.530 20.608 19.000 0.130 0.000 1.234 174 A HN 0.780 nan 8.150 nan 0.000 0.483 175 R N 0.600 121.122 120.500 0.036 0.000 2.604 175 R HA 0.595 4.934 4.340 -0.001 0.000 0.281 175 R C -2.192 174.072 176.300 -0.060 0.000 1.020 175 R CA -0.383 55.685 56.100 -0.054 0.000 0.899 175 R CB 2.107 32.319 30.300 -0.147 0.000 1.205 175 R HN 0.515 nan 8.270 nan 0.000 0.450 176 V N 4.906 124.756 119.914 -0.106 0.000 2.409 176 V HA 0.398 4.517 4.120 -0.001 0.000 0.291 176 V C -1.007 175.017 176.094 -0.116 0.000 1.020 176 V CA -0.693 61.580 62.300 -0.046 0.000 0.848 176 V CB 1.240 33.057 31.823 -0.010 0.000 0.990 176 V HN 0.645 nan 8.190 nan 0.000 0.430 177 Y N 2.738 123.038 120.300 -0.001 0.000 2.323 177 Y HA 0.376 4.925 4.550 -0.001 0.000 0.331 177 Y C 0.754 176.651 175.900 -0.006 0.000 1.092 177 Y CA -0.378 57.715 58.100 -0.010 0.000 1.150 177 Y CB 1.149 39.596 38.460 -0.021 0.000 1.200 177 Y HN 0.645 nan 8.280 nan 0.000 0.472 178 N N 3.331 122.121 118.700 0.149 0.000 2.645 178 N HA 0.068 4.807 4.740 -0.001 0.000 0.233 178 N C -0.428 175.136 175.510 0.089 0.000 1.058 178 N CA -0.097 53.006 53.050 0.088 0.000 0.942 178 N CB 0.104 38.620 38.487 0.049 0.000 1.210 178 N HN 0.701 nan 8.380 nan 0.000 0.512 179 E N 0.000 120.243 120.200 0.072 0.000 2.725 179 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 179 E CA 0.000 56.422 56.400 0.037 0.000 0.976 179 E CB 0.000 29.706 29.700 0.010 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440