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 3e1w_1_B DATA FIRST_RESID 34 DATA SEQUENCE TPHYLWIGCS NSRVPAEKLT NLEPGELFVH RNVANQVIHT DFNCLSVVQY DATA SEQUENCE AVDVLKIEHI IICGHTNCGG IHAAMADKDL GLINNWLLHI RDIWFKHGHL DATA SEQUENCE LGKLSPEKRA DMLTKINVAE QVYNLGRTSI VKSAWERGQK LSLHGWVYDV DATA SEQUENCE NDGFLVDQGV MATSRETLEI SYRNAIARLS IL 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.527 174.700 -0.288 0.000 1.109 34 T CA 0.000 62.017 62.100 -0.138 0.000 1.349 34 T CB 0.000 68.795 68.868 -0.121 0.000 0.612 35 P HA 0.557 nan 4.420 nan 0.000 0.281 35 P C -0.160 176.929 177.300 -0.352 0.000 1.264 35 P CA -0.507 62.441 63.100 -0.253 0.000 0.824 35 P CB 0.854 32.581 31.700 0.046 0.000 1.092 36 H N -0.975 118.116 119.070 0.035 0.000 2.740 36 H HA 0.203 4.759 4.556 -0.000 0.000 0.265 36 H C -0.229 174.904 175.328 -0.326 0.000 0.978 36 H CA 0.388 56.309 56.048 -0.212 0.000 1.198 36 H CB 0.135 29.669 29.762 -0.380 0.000 1.467 36 H HN 0.413 nan 8.280 nan 0.000 0.511 37 Y N 0.636 121.110 120.300 0.290 0.000 2.391 37 Y HA 0.312 4.862 4.550 -0.000 0.000 0.341 37 Y C -0.336 175.744 175.900 0.301 0.000 0.965 37 Y CA -1.246 57.035 58.100 0.302 0.000 1.067 37 Y CB 2.023 40.664 38.460 0.303 0.000 1.199 37 Y HN -0.155 nan 8.280 nan 0.000 0.450 38 L N 4.446 125.921 121.223 0.420 0.000 2.276 38 L HA 0.337 4.677 4.340 -0.000 0.000 0.286 38 L C -1.029 176.064 176.870 0.371 0.000 1.061 38 L CA -0.695 54.393 54.840 0.414 0.000 0.807 38 L CB 0.417 42.676 42.059 0.333 0.000 1.177 38 L HN 0.783 nan 8.230 nan 0.000 0.429 39 W N 8.422 129.818 121.300 0.161 0.000 2.294 39 W HA 0.421 5.081 4.660 -0.000 0.000 0.314 39 W C -1.353 175.207 176.519 0.068 0.000 1.044 39 W CA -0.919 56.474 57.345 0.079 0.000 1.284 39 W CB 1.185 30.675 29.460 0.050 0.000 1.231 39 W HN 0.431 nan 8.180 nan 0.000 0.419 40 I N 7.082 127.568 120.570 -0.141 0.000 2.307 40 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 40 I C 0.744 176.738 176.117 -0.205 0.000 1.021 40 I CA -0.030 61.252 61.300 -0.031 0.000 1.224 40 I CB 0.723 38.736 38.000 0.021 0.000 1.376 40 I HN 0.426 nan 8.210 nan 0.000 0.470 41 G N 4.417 113.227 108.800 0.017 0.000 3.105 41 G HA2 0.450 4.410 3.960 -0.000 0.000 0.277 41 G HA3 0.450 4.410 3.960 -0.000 0.000 0.277 41 G C -1.532 173.422 174.900 0.089 0.000 1.375 41 G CA -0.451 44.703 45.100 0.089 0.000 0.962 41 G HN 0.558 nan 8.290 nan 0.000 0.541 42 C N -0.377 118.996 119.300 0.120 0.000 2.398 42 C HA 0.570 5.030 4.460 -0.000 0.000 0.364 42 C C 2.162 177.159 174.990 0.011 0.000 1.219 42 C CA -0.071 59.005 59.018 0.097 0.000 2.312 42 C CB 0.934 28.812 27.740 0.230 0.000 2.428 42 C HN 0.667 nan 8.230 nan 0.000 0.564 43 S N 2.496 118.189 115.700 -0.012 0.000 2.474 43 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 43 S C 0.676 175.248 174.600 -0.047 0.000 0.997 43 S CA 0.599 58.767 58.200 -0.053 0.000 0.949 43 S CB -0.717 62.439 63.200 -0.073 0.000 0.766 43 S HN 0.874 nan 8.310 nan 0.000 0.517 44 N N 2.127 120.812 118.700 -0.026 0.000 2.276 44 N HA -0.059 4.681 4.740 -0.000 0.000 0.279 44 N C 1.224 176.658 175.510 -0.127 0.000 1.379 44 N CA 0.227 53.241 53.050 -0.060 0.000 0.886 44 N CB 0.399 38.836 38.487 -0.083 0.000 1.199 44 N HN 0.300 nan 8.380 nan 0.000 0.493 45 S N 3.442 119.097 115.700 -0.074 0.000 2.413 45 S HA -0.287 4.183 4.470 -0.000 0.000 0.237 45 S C 1.526 176.076 174.600 -0.082 0.000 1.044 45 S CA 0.932 59.087 58.200 -0.075 0.000 1.024 45 S CB -0.160 63.014 63.200 -0.043 0.000 0.829 45 S HN 0.603 nan 8.310 nan 0.000 0.475 46 R N 0.974 121.440 120.500 -0.058 0.000 2.341 46 R HA 0.060 4.400 4.340 -0.000 0.000 0.213 46 R C 0.034 176.306 176.300 -0.046 0.000 1.082 46 R CA 0.620 56.723 56.100 0.006 0.000 1.017 46 R CB -0.657 29.699 30.300 0.093 0.000 0.860 46 R HN 0.437 nan 8.270 nan 0.000 0.473 47 V N 3.196 122.992 119.914 -0.196 0.000 2.225 47 V HA 0.216 4.336 4.120 -0.000 0.000 0.264 47 V C -2.382 173.553 176.094 -0.265 0.000 1.067 47 V CA -1.785 60.341 62.300 -0.291 0.000 0.903 47 V CB 1.064 32.747 31.823 -0.233 0.000 1.136 47 V HN -0.039 nan 8.190 nan 0.000 0.456 48 P HA 0.430 nan 4.420 nan 0.000 0.297 48 P C 0.611 177.649 177.300 -0.438 0.000 1.342 48 P CA -0.258 62.664 63.100 -0.298 0.000 0.801 48 P CB 2.055 33.630 31.700 -0.207 0.000 0.920 49 A N 4.074 126.520 122.820 -0.624 0.000 1.872 49 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 49 A C 1.714 178.899 177.584 -0.664 0.000 1.187 49 A CA 1.431 52.825 52.037 -1.071 0.000 0.614 49 A CB -0.957 17.002 19.000 -1.735 0.000 0.826 49 A HN 0.436 nan 8.150 nan 0.000 0.442 50 E N 0.008 119.953 120.200 -0.425 0.000 2.265 50 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 50 E C 1.883 178.359 176.600 -0.207 0.000 0.996 50 E CA 1.266 57.511 56.400 -0.258 0.000 0.832 50 E CB -0.087 29.514 29.700 -0.165 0.000 0.756 50 E HN 0.652 nan 8.360 nan 0.000 0.491 51 K N 0.270 120.537 120.400 -0.221 0.000 2.099 51 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 51 K C 1.888 178.399 176.600 -0.150 0.000 1.047 51 K CA 0.792 56.984 56.287 -0.158 0.000 0.963 51 K CB 0.058 32.474 32.500 -0.141 0.000 0.759 51 K HN 0.160 nan 8.250 nan 0.000 0.451 52 L N 0.296 121.395 121.223 -0.206 0.000 2.179 52 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 52 L C 1.190 178.022 176.870 -0.065 0.000 1.096 52 L CA 0.741 55.509 54.840 -0.120 0.000 0.779 52 L CB -1.526 40.392 42.059 -0.235 0.000 0.922 52 L HN -0.023 nan 8.230 nan 0.000 0.443 53 T N -0.674 113.793 114.554 -0.144 0.000 2.910 53 T HA 0.161 4.511 4.350 -0.000 0.000 0.293 53 T C 1.030 175.649 174.700 -0.135 0.000 1.015 53 T CA -0.115 61.901 62.100 -0.140 0.000 1.094 53 T CB 0.484 69.266 68.868 -0.143 0.000 0.968 53 T HN 0.500 nan 8.240 nan 0.000 0.521 54 N N 2.450 121.082 118.700 -0.113 0.000 2.515 54 N HA -0.029 4.711 4.740 -0.000 0.000 0.191 54 N C 0.355 175.825 175.510 -0.066 0.000 1.182 54 N CA -0.170 52.832 53.050 -0.080 0.000 0.879 54 N CB -0.314 38.136 38.487 -0.062 0.000 0.984 54 N HN 0.605 nan 8.380 nan 0.000 0.453 55 L N 1.207 122.376 121.223 -0.090 0.000 2.499 55 L HA -0.002 4.338 4.340 -0.000 0.000 0.281 55 L C 0.944 177.797 176.870 -0.028 0.000 1.234 55 L CA 0.081 54.888 54.840 -0.055 0.000 0.839 55 L CB 0.186 42.174 42.059 -0.117 0.000 1.104 55 L HN 0.112 nan 8.230 nan 0.000 0.500 56 E N 3.865 124.079 120.200 0.024 0.000 2.415 56 E HA 0.076 4.426 4.350 -0.000 0.000 0.262 56 E C -2.201 174.404 176.600 0.009 0.000 1.038 56 E CA -1.088 55.326 56.400 0.023 0.000 0.921 56 E CB 0.439 30.172 29.700 0.055 0.000 0.950 56 E HN 0.191 nan 8.360 nan 0.000 0.438 57 P HA 0.099 nan 4.420 nan 0.000 0.271 57 P C 0.299 177.609 177.300 0.017 0.000 1.220 57 P CA 0.508 63.602 63.100 -0.009 0.000 0.768 57 P CB 0.987 32.675 31.700 -0.020 0.000 0.848 58 G N 2.899 111.718 108.800 0.032 0.000 2.179 58 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 58 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 58 G C 0.689 175.625 174.900 0.061 0.000 0.990 58 G CA -0.153 44.975 45.100 0.047 0.000 0.646 58 G HN 0.546 nan 8.290 nan 0.000 0.517 59 E N -0.734 119.520 120.200 0.091 0.000 2.473 59 E HA 0.311 4.661 4.350 -0.000 0.000 0.204 59 E C 0.441 177.204 176.600 0.271 0.000 0.994 59 E CA -0.074 56.421 56.400 0.159 0.000 0.945 59 E CB 0.467 30.308 29.700 0.234 0.000 0.990 59 E HN 0.437 nan 8.360 nan 0.000 0.493 60 L N 2.015 123.359 121.223 0.203 0.000 2.295 60 L HA 0.294 4.634 4.340 -0.000 0.000 0.281 60 L C -0.504 176.532 176.870 0.278 0.000 1.018 60 L CA -0.804 54.187 54.840 0.251 0.000 0.841 60 L CB 0.672 42.784 42.059 0.088 0.000 1.218 60 L HN -0.032 nan 8.230 nan 0.000 0.424 61 F N 4.290 124.345 119.950 0.175 0.000 2.495 61 F HA 0.324 4.851 4.527 -0.000 0.000 0.365 61 F C -0.021 175.897 175.800 0.195 0.000 1.090 61 F CA -0.017 58.077 58.000 0.156 0.000 1.235 61 F CB 0.804 39.904 39.000 0.167 0.000 1.119 61 F HN 0.017 nan 8.300 nan 0.000 0.562 62 V N 5.763 125.537 119.914 -0.233 0.000 2.656 62 V HA 0.271 4.391 4.120 -0.000 0.000 0.307 62 V C -1.183 174.853 176.094 -0.096 0.000 1.051 62 V CA -0.819 61.459 62.300 -0.037 0.000 0.893 62 V CB 1.735 33.549 31.823 -0.015 0.000 0.999 62 V HN 0.748 nan 8.190 nan 0.000 0.426 63 H N 4.647 123.698 119.070 -0.032 0.000 2.529 63 H HA 0.749 5.305 4.556 -0.000 0.000 0.348 63 H C -0.563 174.797 175.328 0.052 0.000 1.079 63 H CA -0.649 55.380 56.048 -0.032 0.000 1.198 63 H CB 1.238 30.994 29.762 -0.010 0.000 1.521 63 H HN 0.619 nan 8.280 nan 0.000 0.514 64 R N 3.679 123.857 120.500 -0.538 0.000 2.686 64 R HA 0.409 4.749 4.340 -0.000 0.000 0.283 64 R C -0.974 174.993 176.300 -0.555 0.000 0.978 64 R CA -1.137 54.736 56.100 -0.378 0.000 0.897 64 R CB 1.801 32.019 30.300 -0.137 0.000 1.192 64 R HN 0.896 nan 8.270 nan 0.000 0.457 65 N N -1.541 116.984 118.700 -0.291 0.000 3.039 65 N HA 0.183 4.923 4.740 -0.000 0.000 0.257 65 N C -1.284 174.239 175.510 0.022 0.000 1.497 65 N CA -0.912 52.035 53.050 -0.171 0.000 0.861 65 N CB 0.897 39.364 38.487 -0.035 0.000 1.479 65 N HN 0.153 nan 8.380 nan 0.000 0.547 66 V N 0.538 120.469 119.914 0.028 0.000 2.485 66 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 66 V C 1.147 177.468 176.094 0.379 0.000 1.022 66 V CA 0.620 63.020 62.300 0.166 0.000 1.067 66 V CB -0.471 31.409 31.823 0.095 0.000 0.967 66 V HN 1.238 nan 8.190 nan 0.000 0.479 67 A N 5.029 127.990 122.820 0.235 0.000 2.905 67 A HA -0.220 4.100 4.320 -0.000 0.000 0.260 67 A C 0.717 178.396 177.584 0.158 0.000 1.398 67 A CA 0.884 53.023 52.037 0.169 0.000 0.840 67 A CB -2.517 16.557 19.000 0.123 0.000 1.059 67 A HN 2.331 nan 8.150 nan 0.000 0.647 68 N N -1.997 116.812 118.700 0.181 0.000 2.650 68 N HA -0.207 4.533 4.740 -0.000 0.000 0.272 68 N C -0.354 175.222 175.510 0.110 0.000 1.058 68 N CA 1.674 54.801 53.050 0.129 0.000 0.765 68 N CB -1.455 37.074 38.487 0.070 0.000 0.902 68 N HN 0.901 nan 8.380 nan 0.000 0.551 69 Q N -0.156 119.751 119.800 0.179 0.000 2.214 69 Q HA 0.623 4.963 4.340 -0.000 0.000 0.251 69 Q C -0.579 175.437 176.000 0.028 0.000 0.936 69 Q CA -1.037 54.774 55.803 0.014 0.000 0.894 69 Q CB 2.131 30.733 28.738 -0.226 0.000 1.252 69 Q HN 0.297 nan 8.270 nan 0.000 0.448 70 V N 3.662 123.506 119.914 -0.117 0.000 2.327 70 V HA 0.323 4.443 4.120 -0.000 0.000 0.272 70 V C -0.454 175.443 176.094 -0.327 0.000 1.019 70 V CA -0.386 61.830 62.300 -0.140 0.000 0.814 70 V CB 0.579 32.340 31.823 -0.104 0.000 1.040 70 V HN 0.624 nan 8.190 nan 0.000 0.440 71 I N 3.675 124.000 120.570 -0.408 0.000 2.428 71 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 71 I C 1.701 177.565 176.117 -0.422 0.000 1.019 71 I CA -0.441 60.480 61.300 -0.631 0.000 1.351 71 I CB 1.004 38.533 38.000 -0.784 0.000 1.412 71 I HN 0.577 nan 8.210 nan 0.000 0.513 72 H N 3.167 122.086 119.070 -0.251 0.000 2.431 72 H HA -0.124 4.432 4.556 -0.000 0.000 0.297 72 H C 1.357 176.553 175.328 -0.220 0.000 1.115 72 H CA 1.879 57.805 56.048 -0.203 0.000 1.277 72 H CB -0.475 29.191 29.762 -0.160 0.000 1.372 72 H HN 0.664 nan 8.280 nan 0.000 0.516 73 T N -1.660 112.821 114.554 -0.120 0.000 3.296 73 T HA 0.105 4.455 4.350 -0.000 0.000 0.285 73 T C -0.072 174.534 174.700 -0.156 0.000 1.014 73 T CA -0.541 61.464 62.100 -0.160 0.000 0.920 73 T CB 0.133 68.969 68.868 -0.053 0.000 1.143 73 T HN 0.005 nan 8.240 nan 0.000 0.522 74 D N 0.645 120.957 120.400 -0.147 0.000 2.428 74 D HA 0.324 4.964 4.640 -0.000 0.000 0.221 74 D C 0.388 176.668 176.300 -0.033 0.000 1.123 74 D CA -1.366 52.634 54.000 -0.000 0.000 0.869 74 D CB 0.022 40.873 40.800 0.084 0.000 1.032 74 D HN 0.159 nan 8.370 nan 0.000 0.506 75 F N 2.246 122.216 119.950 0.034 0.000 2.333 75 F HA -0.142 4.385 4.527 0.000 0.000 0.300 75 F C 2.272 178.064 175.800 -0.015 0.000 1.083 75 F CA 0.520 58.526 58.000 0.009 0.000 1.395 75 F CB -0.130 38.880 39.000 0.016 0.000 1.056 75 F HN 0.416 nan 8.300 nan 0.000 0.529 76 N N 0.185 118.989 118.700 0.173 0.000 2.047 76 N HA -0.216 4.524 4.740 -0.000 0.000 0.193 76 N C 2.271 177.693 175.510 -0.147 0.000 1.055 76 N CA 1.790 54.878 53.050 0.063 0.000 0.847 76 N CB -0.980 37.572 38.487 0.109 0.000 1.038 76 N HN 0.343 nan 8.380 nan 0.000 0.427 77 C N 1.100 120.237 119.300 -0.271 0.000 2.432 77 C HA 0.040 4.500 4.460 -0.000 0.000 0.277 77 C C 2.929 177.746 174.990 -0.289 0.000 1.249 77 C CA 0.450 59.079 59.018 -0.648 0.000 1.725 77 C CB -1.399 26.180 27.740 -0.268 0.000 2.028 77 C HN 0.516 nan 8.230 nan 0.000 0.477 78 L N 0.566 121.711 121.223 -0.131 0.000 2.201 78 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 78 L C 2.774 179.641 176.870 -0.004 0.000 1.105 78 L CA 1.408 56.200 54.840 -0.079 0.000 0.775 78 L CB -0.622 41.369 42.059 -0.114 0.000 0.913 78 L HN 0.351 nan 8.230 nan 0.000 0.440 79 S N -0.400 115.326 115.700 0.044 0.000 2.383 79 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 79 S C 2.049 176.735 174.600 0.143 0.000 1.026 79 S CA 1.081 59.349 58.200 0.113 0.000 0.981 79 S CB -0.090 63.185 63.200 0.125 0.000 0.818 79 S HN 0.174 nan 8.310 nan 0.000 0.472 80 V N 1.301 121.253 119.914 0.062 0.000 2.295 80 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 80 V C 2.311 178.581 176.094 0.295 0.000 1.049 80 V CA 1.440 63.852 62.300 0.187 0.000 1.024 80 V CB -0.821 30.991 31.823 -0.019 0.000 0.648 80 V HN 0.324 nan 8.190 nan 0.000 0.447 81 V N -0.297 119.686 119.914 0.115 0.000 2.295 81 V HA -0.365 3.755 4.120 -0.000 0.000 0.246 81 V C 2.471 178.609 176.094 0.073 0.000 1.049 81 V CA 2.532 64.883 62.300 0.085 0.000 1.024 81 V CB -0.664 31.153 31.823 -0.011 0.000 0.648 81 V HN 0.604 nan 8.190 nan 0.000 0.447 82 Q N -1.147 118.691 119.800 0.063 0.000 2.084 82 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 82 Q C 2.173 178.209 176.000 0.060 0.000 0.978 82 Q CA 2.238 58.063 55.803 0.037 0.000 0.844 82 Q CB -0.359 28.405 28.738 0.043 0.000 0.898 82 Q HN 0.746 nan 8.270 nan 0.000 0.426 83 Y N -0.006 120.315 120.300 0.035 0.000 2.181 83 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 83 Y C 2.049 177.857 175.900 -0.153 0.000 1.146 83 Y CA 1.609 59.700 58.100 -0.015 0.000 1.164 83 Y CB -0.422 38.098 38.460 0.101 0.000 0.982 83 Y HN 0.257 nan 8.280 nan 0.000 0.515 84 A N -0.911 121.949 122.820 0.066 0.000 1.858 84 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 84 A C 2.314 179.820 177.584 -0.130 0.000 1.190 84 A CA 2.167 54.154 52.037 -0.083 0.000 0.617 84 A CB -1.275 17.843 19.000 0.196 0.000 0.827 84 A HN 0.305 nan 8.150 nan 0.000 0.443 85 V N 0.158 120.020 119.914 -0.087 0.000 2.379 85 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 85 V C 1.934 177.939 176.094 -0.148 0.000 1.044 85 V CA 2.267 64.496 62.300 -0.118 0.000 1.036 85 V CB -0.619 31.125 31.823 -0.132 0.000 0.664 85 V HN 0.498 nan 8.190 nan 0.000 0.453 86 D N -0.689 119.611 120.400 -0.166 0.000 2.262 86 D HA 0.007 4.647 4.640 -0.000 0.000 0.212 86 D C 2.037 178.194 176.300 -0.239 0.000 0.964 86 D CA 0.850 54.747 54.000 -0.171 0.000 0.875 86 D CB 0.106 40.826 40.800 -0.134 0.000 0.996 86 D HN 0.281 nan 8.370 nan 0.000 0.497 87 V N 0.685 120.363 119.914 -0.394 0.000 2.426 87 V HA -0.003 4.117 4.120 -0.000 0.000 0.242 87 V C 2.267 178.096 176.094 -0.443 0.000 1.036 87 V CA 0.855 62.835 62.300 -0.534 0.000 1.044 87 V CB -0.220 30.938 31.823 -1.109 0.000 0.688 87 V HN 0.126 nan 8.190 nan 0.000 0.462 88 L N -0.503 120.443 121.223 -0.461 0.000 2.509 88 L HA 0.162 4.502 4.340 -0.000 0.000 0.222 88 L C 0.781 177.534 176.870 -0.195 0.000 1.123 88 L CA 0.126 54.772 54.840 -0.323 0.000 0.856 88 L CB -0.210 41.619 42.059 -0.384 0.000 0.985 88 L HN 0.252 nan 8.230 nan 0.000 0.456 89 K N 0.818 121.109 120.400 -0.182 0.000 3.096 89 K HA -0.172 4.148 4.320 -0.000 0.000 0.266 89 K C 0.079 176.626 176.600 -0.089 0.000 1.043 89 K CA 0.654 56.870 56.287 -0.120 0.000 0.758 89 K CB -2.078 30.366 32.500 -0.094 0.000 1.260 89 K HN 0.320 nan 8.250 nan 0.000 0.481 90 I N 0.921 121.435 120.570 -0.093 0.000 2.754 90 I HA -0.092 4.078 4.170 -0.000 0.000 0.285 90 I C 1.644 177.706 176.117 -0.091 0.000 1.166 90 I CA 0.700 61.966 61.300 -0.057 0.000 1.417 90 I CB 0.454 38.449 38.000 -0.008 0.000 1.382 90 I HN 0.229 nan 8.210 nan 0.000 0.588 91 E N 3.137 123.235 120.200 -0.170 0.000 2.489 91 E HA 0.118 4.468 4.350 -0.000 0.000 0.204 91 E C -0.674 175.633 176.600 -0.488 0.000 1.006 91 E CA 0.195 56.382 56.400 -0.354 0.000 0.936 91 E CB 0.494 29.876 29.700 -0.529 0.000 1.002 91 E HN 0.466 nan 8.360 nan 0.000 0.488 92 H N 0.084 119.214 119.070 0.100 0.000 2.840 92 H HA 0.357 4.913 4.556 -0.000 0.000 0.340 92 H C -0.779 174.684 175.328 0.224 0.000 1.004 92 H CA -0.515 55.678 56.048 0.243 0.000 1.288 92 H CB 1.216 31.135 29.762 0.262 0.000 1.607 92 H HN -0.045 nan 8.280 nan 0.000 0.522 93 I N 4.769 125.521 120.570 0.303 0.000 2.330 93 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 93 I C 0.215 176.380 176.117 0.079 0.000 1.001 93 I CA -0.416 60.984 61.300 0.167 0.000 1.193 93 I CB 1.258 39.300 38.000 0.072 0.000 1.345 93 I HN 0.333 nan 8.210 nan 0.000 0.461 94 I N 7.412 127.918 120.570 -0.107 0.000 2.312 94 I HA 0.347 4.516 4.170 -0.000 0.000 0.290 94 I C -0.068 175.698 176.117 -0.584 0.000 1.008 94 I CA -0.415 60.560 61.300 -0.542 0.000 1.226 94 I CB 1.032 38.494 38.000 -0.896 0.000 1.371 94 I HN 0.392 nan 8.210 nan 0.000 0.468 95 I N 6.218 126.512 120.570 -0.460 0.000 2.312 95 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 95 I C -0.197 175.636 176.117 -0.473 0.000 1.031 95 I CA -0.150 60.921 61.300 -0.382 0.000 1.293 95 I CB 1.178 39.073 38.000 -0.175 0.000 1.403 95 I HN 0.594 nan 8.210 nan 0.000 0.484 96 C N 6.756 125.716 119.300 -0.566 0.000 2.316 96 C HA 0.734 5.194 4.460 -0.000 0.000 0.324 96 C C 0.807 175.758 174.990 -0.064 0.000 1.226 96 C CA -0.327 58.478 59.018 -0.355 0.000 1.450 96 C CB -0.422 26.934 27.740 -0.640 0.000 2.123 96 C HN 0.948 nan 8.230 nan 0.000 0.454 97 G N 3.434 112.250 108.800 0.027 0.000 2.535 97 G HA2 0.659 4.619 3.960 -0.000 0.000 0.282 97 G HA3 0.659 4.619 3.960 -0.000 0.000 0.282 97 G C -0.788 174.252 174.900 0.234 0.000 1.350 97 G CA -0.080 45.089 45.100 0.116 0.000 1.039 97 G HN 1.161 nan 8.290 nan 0.000 0.509 98 H N -3.778 115.313 119.070 0.035 0.000 3.037 98 H HA 0.556 5.112 4.556 -0.000 0.000 0.336 98 H C -0.263 175.063 175.328 -0.003 0.000 1.323 98 H CA -0.499 55.582 56.048 0.056 0.000 1.159 98 H CB 0.616 30.488 29.762 0.183 0.000 1.882 98 H HN 0.694 nan 8.280 nan 0.000 0.535 99 T N -0.617 113.879 114.554 -0.097 0.000 2.868 99 T HA 0.201 4.551 4.350 -0.000 0.000 0.292 99 T C 0.304 174.928 174.700 -0.126 0.000 1.028 99 T CA -0.191 61.820 62.100 -0.148 0.000 1.059 99 T CB 0.051 68.868 68.868 -0.086 0.000 0.991 99 T HN 0.942 nan 8.240 nan 0.000 0.531 100 N N -1.505 117.166 118.700 -0.048 0.000 2.725 100 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 100 N C -0.197 175.343 175.510 0.051 0.000 1.031 100 N CA 0.118 53.285 53.050 0.194 0.000 0.720 100 N CB -1.823 36.751 38.487 0.145 0.000 0.930 100 N HN 0.836 nan 8.380 nan 0.000 0.543 101 C N -0.099 118.985 119.300 -0.360 0.000 2.482 101 C HA 0.456 4.916 4.460 -0.000 0.000 0.378 101 C C 2.140 177.055 174.990 -0.124 0.000 1.284 101 C CA 0.097 58.840 59.018 -0.459 0.000 1.826 101 C CB -0.187 27.111 27.740 -0.738 0.000 2.473 101 C HN 0.601 nan 8.230 nan 0.000 0.562 102 G N 4.455 113.333 108.800 0.129 0.000 2.422 102 G HA2 0.023 3.983 3.960 -0.000 0.000 0.218 102 G HA3 0.023 3.983 3.960 -0.000 0.000 0.218 102 G C 1.537 176.488 174.900 0.086 0.000 1.140 102 G CA 1.007 46.221 45.100 0.190 0.000 0.775 102 G HN 1.075 nan 8.290 nan 0.000 0.545 103 G N 1.648 110.484 108.800 0.060 0.000 2.553 103 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 103 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 103 G C 1.647 176.530 174.900 -0.029 0.000 1.195 103 G CA 1.147 46.283 45.100 0.060 0.000 0.779 103 G HN 0.288 nan 8.290 nan 0.000 0.577 104 I N 0.931 121.402 120.570 -0.165 0.000 2.226 104 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 104 I C 2.515 178.442 176.117 -0.317 0.000 1.100 104 I CA 1.103 62.234 61.300 -0.280 0.000 1.374 104 I CB -1.491 36.263 38.000 -0.410 0.000 1.057 104 I HN 0.256 nan 8.210 nan 0.000 0.413 105 H N 0.964 119.957 119.070 -0.128 0.000 2.321 105 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 105 H C 2.297 177.562 175.328 -0.104 0.000 1.087 105 H CA 1.688 57.655 56.048 -0.134 0.000 1.319 105 H CB -0.422 29.285 29.762 -0.091 0.000 1.379 105 H HN 0.306 nan 8.280 nan 0.000 0.501 106 A N 1.472 124.330 122.820 0.064 0.000 1.908 106 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 106 A C 2.754 180.357 177.584 0.033 0.000 1.181 106 A CA 1.945 54.016 52.037 0.056 0.000 0.627 106 A CB -0.942 18.103 19.000 0.075 0.000 0.818 106 A HN 0.454 nan 8.150 nan 0.000 0.445 107 A N -0.462 122.357 122.820 -0.002 0.000 1.917 107 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 107 A C 2.215 179.794 177.584 -0.008 0.000 1.182 107 A CA 2.063 54.100 52.037 0.000 0.000 0.633 107 A CB -0.553 18.421 19.000 -0.043 0.000 0.819 107 A HN 0.566 nan 8.150 nan 0.000 0.448 108 M N -0.635 118.842 119.600 -0.205 0.000 2.506 108 M HA 0.165 4.645 4.480 -0.000 0.000 0.260 108 M C 1.134 177.412 176.300 -0.035 0.000 1.104 108 M CA 0.314 55.342 55.300 -0.454 0.000 1.112 108 M CB -0.281 31.774 32.600 -0.907 0.000 1.401 108 M HN 0.409 nan 8.290 nan 0.000 0.473 109 A N 0.582 123.417 122.820 0.026 0.000 2.332 109 A HA 0.054 4.374 4.320 -0.000 0.000 0.258 109 A C 0.422 178.088 177.584 0.137 0.000 1.087 109 A CA -0.158 51.928 52.037 0.082 0.000 0.802 109 A CB 0.216 19.250 19.000 0.057 0.000 1.042 109 A HN 0.233 nan 8.150 nan 0.000 0.489 110 D N -0.542 119.935 120.400 0.128 0.000 2.339 110 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 110 D C 0.499 176.853 176.300 0.090 0.000 1.050 110 D CA 0.371 54.446 54.000 0.125 0.000 0.856 110 D CB -0.092 40.777 40.800 0.115 0.000 0.922 110 D HN 0.506 nan 8.370 nan 0.000 0.518 111 K N 0.751 121.198 120.400 0.078 0.000 2.322 111 K HA 0.040 4.360 4.320 -0.000 0.000 0.283 111 K C -0.510 176.127 176.600 0.061 0.000 1.042 111 K CA -0.511 55.813 56.287 0.061 0.000 0.958 111 K CB 0.719 33.249 32.500 0.050 0.000 0.984 111 K HN -0.169 nan 8.250 nan 0.000 0.473 112 D N 4.805 125.236 120.400 0.053 0.000 2.342 112 D HA 0.027 4.667 4.640 -0.000 0.000 0.260 112 D C -0.266 176.063 176.300 0.048 0.000 1.278 112 D CA 0.189 54.220 54.000 0.051 0.000 0.910 112 D CB 0.287 41.113 40.800 0.043 0.000 1.079 112 D HN 0.512 nan 8.370 nan 0.000 0.496 113 L N 3.915 125.171 121.223 0.055 0.000 3.062 113 L HA 0.373 4.713 4.340 -0.000 0.000 0.255 113 L C 1.476 178.376 176.870 0.051 0.000 1.274 113 L CA -0.200 54.670 54.840 0.051 0.000 1.047 113 L CB -0.266 41.830 42.059 0.061 0.000 1.402 113 L HN 0.759 nan 8.230 nan 0.000 0.550 114 G N 0.256 109.086 108.800 0.048 0.000 2.566 114 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.280 114 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.280 114 G C 0.633 175.571 174.900 0.062 0.000 1.225 114 G CA 0.091 45.219 45.100 0.047 0.000 0.966 114 G HN 0.071 nan 8.290 nan 0.000 0.560 115 L N 0.503 121.761 121.223 0.058 0.000 2.171 115 L HA -0.136 4.204 4.340 -0.000 0.000 0.216 115 L C 2.901 179.844 176.870 0.122 0.000 1.084 115 L CA 2.341 57.229 54.840 0.079 0.000 0.771 115 L CB -0.816 41.272 42.059 0.048 0.000 0.890 115 L HN 0.534 nan 8.230 nan 0.000 0.437 116 I N -1.181 119.451 120.570 0.103 0.000 2.493 116 I HA -0.274 3.896 4.170 -0.000 0.000 0.254 116 I C 1.915 178.150 176.117 0.197 0.000 1.160 116 I CA 0.999 62.391 61.300 0.155 0.000 1.445 116 I CB -0.445 37.618 38.000 0.105 0.000 1.086 116 I HN 0.378 nan 8.210 nan 0.000 0.433 117 N N 0.945 119.727 118.700 0.137 0.000 2.120 117 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 117 N C 1.616 177.194 175.510 0.114 0.000 1.024 117 N CA 1.196 54.315 53.050 0.115 0.000 0.852 117 N CB -0.161 38.377 38.487 0.085 0.000 1.003 117 N HN 0.385 nan 8.380 nan 0.000 0.424 118 N N 0.262 119.043 118.700 0.136 0.000 2.058 118 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 118 N C 1.465 177.081 175.510 0.177 0.000 1.037 118 N CA 0.983 54.107 53.050 0.123 0.000 0.848 118 N CB -0.397 38.186 38.487 0.160 0.000 1.021 118 N HN 0.461 nan 8.380 nan 0.000 0.422 119 W N 2.327 123.677 121.300 0.085 0.000 2.338 119 W HA -0.092 4.568 4.660 -0.000 0.000 0.304 119 W C 1.537 178.150 176.519 0.156 0.000 1.212 119 W CA 0.871 58.306 57.345 0.150 0.000 1.264 119 W CB -0.115 29.404 29.460 0.099 0.000 1.142 119 W HN 0.046 nan 8.180 nan 0.000 0.512 120 L N 0.383 121.731 121.223 0.209 0.000 2.492 120 L HA -0.122 4.218 4.340 -0.000 0.000 0.223 120 L C 2.354 179.223 176.870 -0.001 0.000 1.132 120 L CA -0.007 54.885 54.840 0.086 0.000 0.850 120 L CB -0.667 41.475 42.059 0.139 0.000 0.966 120 L HN -0.032 nan 8.230 nan 0.000 0.454 121 L N -0.577 120.613 121.223 -0.056 0.000 2.191 121 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 121 L C 2.720 179.467 176.870 -0.204 0.000 1.103 121 L CA 0.897 55.663 54.840 -0.125 0.000 0.769 121 L CB -0.474 41.494 42.059 -0.153 0.000 0.908 121 L HN 0.401 nan 8.230 nan 0.000 0.438 122 H N -0.561 118.441 119.070 -0.114 0.000 2.353 122 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 122 H C 2.336 177.604 175.328 -0.099 0.000 1.090 122 H CA 1.396 57.357 56.048 -0.145 0.000 1.327 122 H CB 0.086 29.671 29.762 -0.295 0.000 1.383 122 H HN 0.315 nan 8.280 nan 0.000 0.508 123 I N 0.831 121.405 120.570 0.008 0.000 2.315 123 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 123 I C 2.456 178.596 176.117 0.038 0.000 1.117 123 I CA 0.886 62.191 61.300 0.009 0.000 1.404 123 I CB -0.417 37.572 38.000 -0.019 0.000 1.071 123 I HN 0.187 nan 8.210 nan 0.000 0.419 124 R N 0.671 121.177 120.500 0.011 0.000 2.092 124 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 124 R C 1.863 178.089 176.300 -0.124 0.000 1.119 124 R CA 1.301 57.365 56.100 -0.061 0.000 0.970 124 R CB -0.235 30.009 30.300 -0.093 0.000 0.864 124 R HN 0.330 nan 8.270 nan 0.000 0.440 125 D N 0.839 121.241 120.400 0.003 0.000 2.133 125 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 125 D C 1.851 178.217 176.300 0.111 0.000 0.997 125 D CA 1.243 55.290 54.000 0.079 0.000 0.840 125 D CB -0.165 40.679 40.800 0.073 0.000 0.947 125 D HN 0.233 nan 8.370 nan 0.000 0.452 126 I N -0.311 120.339 120.570 0.133 0.000 2.202 126 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 126 I C 2.340 178.656 176.117 0.331 0.000 1.091 126 I CA 0.578 62.021 61.300 0.237 0.000 1.368 126 I CB -0.230 37.892 38.000 0.203 0.000 1.058 126 I HN 0.132 nan 8.210 nan 0.000 0.410 127 W N 2.292 123.576 121.300 -0.028 0.000 2.301 127 W HA -0.299 4.361 4.660 -0.000 0.000 0.325 127 W C 2.245 178.780 176.519 0.027 0.000 1.250 127 W CA 1.642 58.932 57.345 -0.091 0.000 1.261 127 W CB -1.047 28.201 29.460 -0.355 0.000 1.157 127 W HN 0.075 nan 8.180 nan 0.000 0.473 128 F N 0.943 120.901 119.950 0.014 0.000 2.206 128 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 128 F C 2.538 178.294 175.800 -0.073 0.000 1.090 128 F CA 1.793 59.685 58.000 -0.181 0.000 1.323 128 F CB -1.592 37.267 39.000 -0.234 0.000 1.028 128 F HN -0.058 nan 8.300 nan 0.000 0.492 129 K N -0.269 120.203 120.400 0.121 0.000 2.089 129 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 129 K C 0.895 177.370 176.600 -0.209 0.000 1.048 129 K CA 1.876 58.110 56.287 -0.088 0.000 0.926 129 K CB -0.270 32.119 32.500 -0.185 0.000 0.714 129 K HN 0.320 nan 8.250 nan 0.000 0.448 130 H N -1.243 117.924 119.070 0.162 0.000 2.503 130 H HA 0.144 4.700 4.556 -0.000 0.000 0.296 130 H C 1.315 176.767 175.328 0.207 0.000 1.097 130 H CA 0.304 56.447 56.048 0.158 0.000 1.055 130 H CB 0.815 30.658 29.762 0.134 0.000 1.580 130 H HN 0.427 nan 8.280 nan 0.000 0.546 131 G N 0.257 109.220 108.800 0.272 0.000 2.440 131 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 131 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 131 G C 1.498 176.542 174.900 0.239 0.000 1.154 131 G CA 0.519 45.774 45.100 0.259 0.000 0.767 131 G HN 0.483 nan 8.290 nan 0.000 0.552 132 H N 0.089 119.228 119.070 0.115 0.000 2.290 132 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 132 H C 2.578 177.968 175.328 0.103 0.000 1.087 132 H CA 1.713 57.812 56.048 0.087 0.000 1.291 132 H CB -0.111 29.684 29.762 0.056 0.000 1.369 132 H HN 0.266 nan 8.280 nan 0.000 0.492 133 L N 1.188 122.502 121.223 0.152 0.000 2.013 133 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 133 L C 2.411 179.313 176.870 0.052 0.000 1.073 133 L CA 1.525 56.409 54.840 0.073 0.000 0.753 133 L CB -0.863 41.271 42.059 0.126 0.000 0.890 133 L HN 0.280 nan 8.230 nan 0.000 0.432 134 L N -0.836 120.472 121.223 0.141 0.000 2.156 134 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 134 L C 2.565 179.518 176.870 0.137 0.000 1.095 134 L CA 0.845 55.780 54.840 0.158 0.000 0.770 134 L CB -1.399 40.840 42.059 0.299 0.000 0.914 134 L HN 0.459 nan 8.230 nan 0.000 0.439 135 G N 0.629 109.503 108.800 0.123 0.000 2.514 135 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 135 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 135 G C 1.619 176.513 174.900 -0.009 0.000 1.198 135 G CA 0.788 45.925 45.100 0.062 0.000 0.780 135 G HN 0.294 nan 8.290 nan 0.000 0.565 136 K N -0.295 120.048 120.400 -0.095 0.000 2.160 136 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 136 K C 1.036 177.615 176.600 -0.033 0.000 1.047 136 K CA 0.212 56.442 56.287 -0.094 0.000 0.930 136 K CB -0.250 32.170 32.500 -0.134 0.000 0.720 136 K HN 0.247 nan 8.250 nan 0.000 0.450 137 L N 0.880 122.098 121.223 -0.009 0.000 2.418 137 L HA 0.045 4.385 4.340 -0.000 0.000 0.265 137 L C 0.620 177.494 176.870 0.007 0.000 1.143 137 L CA -0.442 54.397 54.840 -0.002 0.000 0.809 137 L CB 1.279 43.338 42.059 0.000 0.000 1.124 137 L HN -0.000 nan 8.230 nan 0.000 0.456 138 S N 2.148 117.848 115.700 0.000 0.000 2.533 138 S HA 0.158 4.628 4.470 -0.000 0.000 0.282 138 S C -1.952 172.650 174.600 0.003 0.000 1.304 138 S CA -1.095 57.107 58.200 0.003 0.000 1.063 138 S CB 0.638 63.836 63.200 -0.002 0.000 0.881 138 S HN 0.313 nan 8.310 nan 0.000 0.493 139 P HA 0.081 nan 4.420 nan 0.000 0.290 139 P C -0.473 176.821 177.300 -0.010 0.000 1.584 139 P CA 0.529 63.633 63.100 0.008 0.000 0.813 139 P CB -0.111 31.603 31.700 0.023 0.000 1.775 140 E N -1.845 118.346 120.200 -0.015 0.000 3.027 140 E HA 0.029 4.379 4.350 -0.000 0.000 0.221 140 E C 1.533 178.121 176.600 -0.020 0.000 1.070 140 E CA -0.179 56.214 56.400 -0.013 0.000 1.705 140 E CB -0.579 29.114 29.700 -0.012 0.000 1.998 140 E HN -0.144 nan 8.360 nan 0.000 0.976 141 K N 1.609 121.995 120.400 -0.023 0.000 2.107 141 K HA -0.236 4.084 4.320 -0.000 0.000 0.211 141 K C 2.032 178.603 176.600 -0.049 0.000 1.049 141 K CA 1.658 57.926 56.287 -0.032 0.000 0.927 141 K CB -0.354 32.132 32.500 -0.024 0.000 0.714 141 K HN 0.066 nan 8.250 nan 0.000 0.452 142 R N 0.584 121.054 120.500 -0.050 0.000 2.136 142 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 142 R C 2.392 178.600 176.300 -0.153 0.000 1.131 142 R CA 2.055 58.106 56.100 -0.082 0.000 0.937 142 R CB -0.425 29.831 30.300 -0.073 0.000 0.863 142 R HN 0.323 nan 8.270 nan 0.000 0.435 143 A N 0.769 123.497 122.820 -0.153 0.000 1.883 143 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 143 A C 1.699 179.145 177.584 -0.229 0.000 1.186 143 A CA 2.134 54.035 52.037 -0.227 0.000 0.624 143 A CB -0.613 18.323 19.000 -0.106 0.000 0.822 143 A HN 0.420 nan 8.150 nan 0.000 0.444 144 D N -1.466 118.848 120.400 -0.143 0.000 2.224 144 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 144 D C 1.752 177.983 176.300 -0.114 0.000 0.965 144 D CA 1.243 55.166 54.000 -0.128 0.000 0.852 144 D CB -0.247 40.504 40.800 -0.082 0.000 0.947 144 D HN 0.404 nan 8.370 nan 0.000 0.494 145 M N 0.293 119.830 119.600 -0.105 0.000 2.077 145 M HA -0.049 4.431 4.480 -0.000 0.000 0.261 145 M C 1.761 177.994 176.300 -0.112 0.000 1.070 145 M CA 1.058 56.303 55.300 -0.092 0.000 1.125 145 M CB -0.541 32.018 32.600 -0.068 0.000 1.339 145 M HN 0.051 nan 8.290 nan 0.000 0.409 146 L N -0.142 120.996 121.223 -0.141 0.000 2.079 146 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 146 L C 2.004 178.791 176.870 -0.139 0.000 1.081 146 L CA 2.276 57.029 54.840 -0.145 0.000 0.752 146 L CB -1.358 40.561 42.059 -0.234 0.000 0.896 146 L HN 0.440 nan 8.230 nan 0.000 0.433 147 T N -0.430 114.022 114.554 -0.171 0.000 2.665 147 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 147 T C 1.879 176.524 174.700 -0.091 0.000 1.035 147 T CA 2.053 64.060 62.100 -0.155 0.000 1.151 147 T CB -0.167 68.584 68.868 -0.195 0.000 0.862 147 T HN 0.389 nan 8.240 nan 0.000 0.438 148 K N 0.401 120.753 120.400 -0.081 0.000 2.062 148 K HA 0.145 4.465 4.320 -0.000 0.000 0.205 148 K C 2.281 178.853 176.600 -0.046 0.000 1.051 148 K CA 0.880 57.139 56.287 -0.045 0.000 0.941 148 K CB -0.241 32.232 32.500 -0.044 0.000 0.719 148 K HN 0.281 nan 8.250 nan 0.000 0.440 149 I N 1.654 122.169 120.570 -0.091 0.000 2.163 149 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 149 I C 2.283 178.381 176.117 -0.032 0.000 1.085 149 I CA 1.151 62.371 61.300 -0.134 0.000 1.347 149 I CB -0.396 37.454 38.000 -0.251 0.000 1.044 149 I HN 0.232 nan 8.210 nan 0.000 0.408 150 N N 0.973 119.660 118.700 -0.023 0.000 2.061 150 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 150 N C 1.762 177.287 175.510 0.026 0.000 1.030 150 N CA 1.668 54.723 53.050 0.008 0.000 0.856 150 N CB -0.376 38.096 38.487 -0.026 0.000 1.023 150 N HN 0.096 nan 8.380 nan 0.000 0.424 151 V N 0.637 120.560 119.914 0.016 0.000 2.324 151 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 151 V C 2.371 178.509 176.094 0.072 0.000 1.060 151 V CA 2.043 64.361 62.300 0.029 0.000 1.042 151 V CB -1.206 30.638 31.823 0.034 0.000 0.650 151 V HN 0.529 nan 8.190 nan 0.000 0.450 152 A N -0.617 122.268 122.820 0.108 0.000 1.858 152 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 152 A C 2.190 179.957 177.584 0.304 0.000 1.190 152 A CA 1.631 53.798 52.037 0.217 0.000 0.617 152 A CB -0.479 18.629 19.000 0.179 0.000 0.827 152 A HN 0.524 nan 8.150 nan 0.000 0.443 153 E N -0.093 120.269 120.200 0.269 0.000 2.085 153 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 153 E C 2.180 178.839 176.600 0.099 0.000 0.994 153 E CA 1.287 57.824 56.400 0.228 0.000 0.801 153 E CB -0.332 29.492 29.700 0.207 0.000 0.743 153 E HN 0.589 nan 8.360 nan 0.000 0.453 154 Q N 0.222 120.056 119.800 0.056 0.000 2.123 154 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 154 Q C 2.495 178.497 176.000 0.003 0.000 0.966 154 Q CA 0.497 56.295 55.803 -0.008 0.000 0.845 154 Q CB -0.600 28.124 28.738 -0.023 0.000 0.907 154 Q HN 0.157 nan 8.270 nan 0.000 0.439 155 V N 0.544 120.487 119.914 0.050 0.000 2.295 155 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 155 V C 2.089 178.228 176.094 0.074 0.000 1.049 155 V CA 1.800 64.137 62.300 0.061 0.000 1.024 155 V CB -0.736 31.150 31.823 0.105 0.000 0.648 155 V HN 0.260 nan 8.190 nan 0.000 0.447 156 Y N 1.966 122.198 120.300 -0.112 0.000 2.151 156 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 156 Y C 2.499 178.311 175.900 -0.147 0.000 1.166 156 Y CA 1.927 59.861 58.100 -0.277 0.000 1.163 156 Y CB -0.469 37.455 38.460 -0.893 0.000 0.974 156 Y HN 0.352 nan 8.280 nan 0.000 0.511 157 N N 0.053 118.695 118.700 -0.098 0.000 2.080 157 N HA -0.172 4.568 4.740 -0.000 0.000 0.189 157 N C 1.920 177.367 175.510 -0.104 0.000 1.036 157 N CA 1.358 54.358 53.050 -0.082 0.000 0.846 157 N CB -0.997 37.421 38.487 -0.114 0.000 1.015 157 N HN 0.364 nan 8.380 nan 0.000 0.423 158 L N 1.247 122.415 121.223 -0.091 0.000 2.013 158 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 158 L C 1.998 178.784 176.870 -0.140 0.000 1.073 158 L CA 1.933 56.713 54.840 -0.101 0.000 0.753 158 L CB -1.266 40.752 42.059 -0.069 0.000 0.890 158 L HN 0.220 nan 8.230 nan 0.000 0.432 159 G N -1.463 107.284 108.800 -0.088 0.000 2.534 159 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 159 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 159 G C 1.590 176.446 174.900 -0.072 0.000 1.128 159 G CA 0.483 45.571 45.100 -0.019 0.000 0.784 159 G HN 0.426 nan 8.290 nan 0.000 0.542 160 R N -0.205 120.173 120.500 -0.202 0.000 2.317 160 R HA 0.173 4.513 4.340 -0.000 0.000 0.208 160 R C 0.559 176.753 176.300 -0.178 0.000 0.914 160 R CA -0.099 55.871 56.100 -0.217 0.000 1.060 160 R CB 0.124 30.198 30.300 -0.378 0.000 1.015 160 R HN 0.054 nan 8.270 nan 0.000 0.498 161 T N 0.624 115.075 114.554 -0.173 0.000 2.934 161 T HA -0.061 4.289 4.350 -0.000 0.000 0.306 161 T C 1.419 176.017 174.700 -0.171 0.000 1.042 161 T CA 0.443 62.446 62.100 -0.162 0.000 1.145 161 T CB 1.004 69.766 68.868 -0.176 0.000 0.982 161 T HN 0.345 nan 8.240 nan 0.000 0.544 162 S N 3.664 119.281 115.700 -0.137 0.000 2.461 162 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 162 S C 1.942 176.461 174.600 -0.135 0.000 1.005 162 S CA 0.366 58.496 58.200 -0.116 0.000 0.942 162 S CB -0.476 62.673 63.200 -0.086 0.000 0.776 162 S HN 0.699 nan 8.310 nan 0.000 0.514 163 I N 1.461 121.941 120.570 -0.149 0.000 2.076 163 I HA -0.171 3.999 4.170 -0.000 0.000 0.237 163 I C 2.521 178.484 176.117 -0.256 0.000 1.059 163 I CA 1.469 62.672 61.300 -0.162 0.000 1.317 163 I CB -0.683 37.234 38.000 -0.138 0.000 1.037 163 I HN 0.196 nan 8.210 nan 0.000 0.398 164 V N 0.720 120.415 119.914 -0.365 0.000 2.343 164 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 164 V C 2.463 178.066 176.094 -0.819 0.000 1.051 164 V CA 1.739 63.632 62.300 -0.678 0.000 1.036 164 V CB -0.695 30.660 31.823 -0.779 0.000 0.654 164 V HN 0.363 nan 8.190 nan 0.000 0.451 165 K N -0.071 120.065 120.400 -0.440 0.000 2.097 165 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 165 K C 2.391 178.974 176.600 -0.028 0.000 1.049 165 K CA 1.691 57.913 56.287 -0.108 0.000 0.933 165 K CB -0.284 32.218 32.500 0.004 0.000 0.717 165 K HN 0.427 nan 8.250 nan 0.000 0.442 166 S N 1.000 116.642 115.700 -0.097 0.000 2.383 166 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 166 S C 2.127 176.699 174.600 -0.047 0.000 1.026 166 S CA 1.094 59.264 58.200 -0.049 0.000 0.981 166 S CB -0.156 63.006 63.200 -0.064 0.000 0.818 166 S HN 0.412 nan 8.310 nan 0.000 0.472 167 A N 1.447 124.180 122.820 -0.146 0.000 1.883 167 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 167 A C 1.886 179.486 177.584 0.027 0.000 1.186 167 A CA 1.430 53.390 52.037 -0.129 0.000 0.624 167 A CB -0.887 17.953 19.000 -0.267 0.000 0.822 167 A HN 0.615 nan 8.150 nan 0.000 0.444 168 W N -0.195 121.083 121.300 -0.037 0.000 2.355 168 W HA -0.061 4.599 4.660 -0.000 0.000 0.309 168 W C 2.267 178.769 176.519 -0.028 0.000 1.206 168 W CA 1.027 58.353 57.345 -0.032 0.000 1.284 168 W CB -1.243 28.198 29.460 -0.031 0.000 1.145 168 W HN 0.516 nan 8.180 nan 0.000 0.502 169 E N -0.101 120.241 120.200 0.236 0.000 2.160 169 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 169 E C 1.851 178.495 176.600 0.074 0.000 0.991 169 E CA 1.409 57.882 56.400 0.121 0.000 0.810 169 E CB -0.179 29.569 29.700 0.080 0.000 0.742 169 E HN 0.274 nan 8.360 nan 0.000 0.466 170 R N -0.823 119.714 120.500 0.062 0.000 2.480 170 R HA 0.202 4.542 4.340 -0.000 0.000 0.277 170 R C 0.916 177.239 176.300 0.038 0.000 1.008 170 R CA 0.599 56.719 56.100 0.033 0.000 1.090 170 R CB 0.169 30.475 30.300 0.009 0.000 1.234 170 R HN 0.105 nan 8.270 nan 0.000 0.549 171 G N 0.757 109.597 108.800 0.066 0.000 2.162 171 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 171 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 171 G C -0.071 174.866 174.900 0.062 0.000 0.976 171 G CA 0.406 45.541 45.100 0.058 0.000 0.655 171 G HN 0.568 nan 8.290 nan 0.000 0.533 172 Q N 0.456 120.297 119.800 0.069 0.000 2.274 172 Q HA 0.331 4.671 4.340 -0.000 0.000 0.280 172 Q C 0.291 176.349 176.000 0.097 0.000 1.047 172 Q CA 0.102 55.931 55.803 0.043 0.000 0.907 172 Q CB 0.242 28.978 28.738 -0.003 0.000 1.171 172 Q HN 0.368 nan 8.270 nan 0.000 0.381 173 K N 3.440 123.868 120.400 0.047 0.000 2.378 173 K HA 0.181 4.501 4.320 -0.000 0.000 0.288 173 K C -0.992 175.628 176.600 0.033 0.000 1.057 173 K CA 0.003 56.319 56.287 0.049 0.000 0.971 173 K CB 0.379 32.876 32.500 -0.005 0.000 0.975 173 K HN 0.304 nan 8.250 nan 0.000 0.475 174 L N 2.819 124.136 121.223 0.158 0.000 2.596 174 L HA 0.279 4.619 4.340 -0.000 0.000 0.265 174 L C -1.171 175.907 176.870 0.348 0.000 0.962 174 L CA -0.170 54.761 54.840 0.152 0.000 0.891 174 L CB 1.658 43.739 42.059 0.037 0.000 1.248 174 L HN 0.585 nan 8.230 nan 0.000 0.410 175 S N 5.197 121.014 115.700 0.196 0.000 2.472 175 S HA 0.854 5.324 4.470 -0.000 0.000 0.303 175 S C -0.517 174.164 174.600 0.135 0.000 1.099 175 S CA -0.865 57.447 58.200 0.187 0.000 1.077 175 S CB 1.504 64.823 63.200 0.199 0.000 1.031 175 S HN 0.588 nan 8.310 nan 0.000 0.487 176 L N 3.731 124.977 121.223 0.039 0.000 2.322 176 L HA 0.579 4.919 4.340 -0.000 0.000 0.279 176 L C -0.001 176.735 176.870 -0.224 0.000 1.036 176 L CA -0.713 54.137 54.840 0.018 0.000 0.807 176 L CB 0.909 43.035 42.059 0.111 0.000 1.226 176 L HN 0.711 nan 8.230 nan 0.000 0.433 177 H N 1.350 120.373 119.070 -0.078 0.000 2.679 177 H HA 0.418 4.974 4.556 -0.000 0.000 0.360 177 H C -0.404 174.705 175.328 -0.365 0.000 1.105 177 H CA -0.697 55.227 56.048 -0.206 0.000 1.196 177 H CB 2.612 32.087 29.762 -0.478 0.000 1.636 177 H HN 0.771 nan 8.280 nan 0.000 0.531 178 G N 2.383 111.153 108.800 -0.051 0.000 2.533 178 G HA2 0.359 4.319 3.960 -0.000 0.000 0.310 178 G HA3 0.359 4.319 3.960 -0.000 0.000 0.310 178 G C -1.287 173.762 174.900 0.249 0.000 1.266 178 G CA -0.393 44.702 45.100 -0.008 0.000 0.967 178 G HN 0.337 nan 8.290 nan 0.000 0.493 179 W N 1.405 122.721 121.300 0.028 0.000 2.736 179 W HA 0.688 5.348 4.660 -0.000 0.000 0.355 179 W C -0.710 175.773 176.519 -0.060 0.000 1.102 179 W CA -1.347 56.023 57.345 0.042 0.000 1.164 179 W CB 1.936 31.486 29.460 0.150 0.000 1.422 179 W HN 0.255 nan 8.180 nan 0.000 0.572 180 V N 2.085 122.092 119.914 0.155 0.000 2.531 180 V HA 0.159 4.279 4.120 -0.000 0.000 0.301 180 V C -1.210 174.796 176.094 -0.146 0.000 1.034 180 V CA -1.102 61.211 62.300 0.020 0.000 0.865 180 V CB 1.538 33.369 31.823 0.013 0.000 0.995 180 V HN 0.330 nan 8.190 nan 0.000 0.424 181 Y N 4.165 124.298 120.300 -0.278 0.000 2.452 181 Y HA 0.323 4.873 4.550 0.000 0.000 0.348 181 Y C 0.453 176.299 175.900 -0.090 0.000 0.985 181 Y CA -0.888 56.986 58.100 -0.377 0.000 1.214 181 Y CB 0.629 38.967 38.460 -0.203 0.000 1.136 181 Y HN 0.732 nan 8.280 nan 0.000 0.523 182 D N 5.811 125.919 120.400 -0.486 0.000 2.342 182 D HA -0.054 4.586 4.640 -0.000 0.000 0.260 182 D C 0.967 176.776 176.300 -0.818 0.000 1.278 182 D CA 0.345 54.086 54.000 -0.431 0.000 0.910 182 D CB 1.375 42.034 40.800 -0.235 0.000 1.079 182 D HN 0.646 nan 8.370 nan 0.000 0.496 183 V N 4.851 124.460 119.914 -0.508 0.000 2.594 183 V HA -0.134 3.986 4.120 -0.000 0.000 0.253 183 V C 1.365 177.342 176.094 -0.196 0.000 1.069 183 V CA 1.302 63.406 62.300 -0.327 0.000 1.082 183 V CB -0.339 31.543 31.823 0.098 0.000 0.680 183 V HN 0.569 nan 8.190 nan 0.000 0.469 184 N N 0.345 118.944 118.700 -0.168 0.000 2.380 184 N HA 0.164 4.904 4.740 -0.000 0.000 0.255 184 N C -0.413 175.043 175.510 -0.090 0.000 1.158 184 N CA 0.143 53.144 53.050 -0.083 0.000 0.878 184 N CB 0.162 38.619 38.487 -0.050 0.000 1.138 184 N HN 0.564 nan 8.380 nan 0.000 0.509 185 D N -2.693 117.623 120.400 -0.140 0.000 3.024 185 D HA 0.075 4.715 4.640 -0.000 0.000 0.354 185 D C 0.944 177.203 176.300 -0.069 0.000 1.431 185 D CA -0.346 53.596 54.000 -0.095 0.000 0.842 185 D CB 0.247 40.985 40.800 -0.104 0.000 1.437 185 D HN 0.104 nan 8.370 nan 0.000 0.507 186 G N 0.165 108.965 108.800 -0.001 0.000 2.844 186 G HA2 0.082 4.042 3.960 -0.000 0.000 0.211 186 G HA3 0.082 4.042 3.960 -0.000 0.000 0.211 186 G C 0.189 175.227 174.900 0.231 0.000 1.368 186 G CA 1.345 46.505 45.100 0.100 0.000 0.815 186 G HN 0.596 nan 8.290 nan 0.000 0.649 187 F N -1.404 118.530 119.950 -0.027 0.000 2.650 187 F HA 0.118 4.645 4.527 -0.000 0.000 0.270 187 F C -1.039 174.762 175.800 0.001 0.000 0.845 187 F CA -0.979 57.067 58.000 0.077 0.000 1.081 187 F CB -0.157 38.963 39.000 0.201 0.000 1.372 187 F HN 0.121 nan 8.300 nan 0.000 0.742 188 L N 7.636 128.981 121.223 0.204 0.000 2.382 188 L HA 0.151 4.491 4.340 -0.000 0.000 0.259 188 L C 1.310 178.330 176.870 0.250 0.000 1.291 188 L CA -0.150 54.791 54.840 0.168 0.000 1.176 188 L CB 0.592 42.688 42.059 0.062 0.000 1.373 188 L HN 0.650 nan 8.230 nan 0.000 0.426 189 V N 1.164 121.221 119.914 0.238 0.000 3.460 189 V HA -0.144 3.976 4.120 -0.000 0.000 0.274 189 V C -0.245 175.607 176.094 -0.403 0.000 1.248 189 V CA 1.466 63.562 62.300 -0.340 0.000 1.212 189 V CB -0.804 30.654 31.823 -0.609 0.000 0.939 189 V HN 0.744 nan 8.190 nan 0.000 0.558 190 D N -0.736 119.641 120.400 -0.038 0.000 2.296 190 D HA 0.242 4.882 4.640 -0.000 0.000 0.224 190 D C -0.642 175.759 176.300 0.168 0.000 1.324 190 D CA -0.422 53.659 54.000 0.134 0.000 0.940 190 D CB 0.944 41.798 40.800 0.089 0.000 1.492 190 D HN 0.100 nan 8.370 nan 0.000 0.531 191 Q N 0.088 120.042 119.800 0.257 0.000 2.421 191 Q HA 0.459 4.799 4.340 -0.000 0.000 0.255 191 Q C 1.615 177.739 176.000 0.206 0.000 1.013 191 Q CA 0.262 56.176 55.803 0.186 0.000 0.895 191 Q CB 0.817 29.661 28.738 0.176 0.000 1.271 191 Q HN 0.564 nan 8.270 nan 0.000 0.460 192 G N 0.903 109.784 108.800 0.134 0.000 2.598 192 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.215 192 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.215 192 G C 0.052 175.041 174.900 0.150 0.000 1.131 192 G CA 0.017 45.194 45.100 0.127 0.000 0.785 192 G HN 0.387 nan 8.290 nan 0.000 0.539 193 V N 1.948 121.961 119.914 0.165 0.000 2.521 193 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 193 V C 0.186 176.374 176.094 0.156 0.000 1.034 193 V CA 0.299 62.696 62.300 0.162 0.000 1.045 193 V CB 1.127 33.061 31.823 0.186 0.000 0.974 193 V HN 0.282 nan 8.190 nan 0.000 0.480 194 M N 5.053 124.720 119.600 0.111 0.000 2.355 194 M HA 0.551 5.031 4.480 -0.000 0.000 0.232 194 M C -1.346 174.961 176.300 0.012 0.000 0.988 194 M CA -0.228 55.091 55.300 0.032 0.000 0.931 194 M CB 1.720 34.369 32.600 0.083 0.000 2.294 194 M HN 0.728 nan 8.290 nan 0.000 0.459 195 A N 2.829 125.649 122.820 0.000 0.000 2.356 195 A HA 0.756 5.076 4.320 -0.000 0.000 0.310 195 A C 0.447 178.026 177.584 -0.007 0.000 1.075 195 A CA -0.183 51.855 52.037 0.002 0.000 0.746 195 A CB 0.895 19.963 19.000 0.114 0.000 1.221 195 A HN 0.847 nan 8.150 nan 0.000 0.443 196 T N -1.667 112.770 114.554 -0.194 0.000 3.085 196 T HA 0.461 4.811 4.350 -0.000 0.000 0.264 196 T C 0.497 174.636 174.700 -0.936 0.000 1.019 196 T CA 0.561 62.526 62.100 -0.225 0.000 0.910 196 T CB -0.663 68.134 68.868 -0.118 0.000 1.059 196 T HN 1.750 nan 8.240 nan 0.000 0.542 197 S N -0.392 114.433 115.700 -1.460 0.000 2.636 197 S HA 0.589 5.059 4.470 -0.000 0.000 0.268 197 S C 0.297 173.958 174.600 -1.564 0.000 1.159 197 S CA -0.860 56.189 58.200 -1.919 0.000 0.815 197 S CB 1.902 64.626 63.200 -0.795 0.000 1.130 197 S HN 0.017 nan 8.310 nan 0.000 0.471 198 R N 0.798 120.806 120.500 -0.820 0.000 2.115 198 R HA 0.146 4.486 4.340 -0.000 0.000 0.226 198 R C 1.488 177.727 176.300 -0.103 0.000 1.100 198 R CA 2.186 58.194 56.100 -0.153 0.000 0.980 198 R CB -1.029 29.337 30.300 0.109 0.000 0.875 198 R HN 0.778 nan 8.270 nan 0.000 0.445 199 E N -0.637 119.471 120.200 -0.155 0.000 2.028 199 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 199 E C 1.873 178.430 176.600 -0.072 0.000 0.984 199 E CA 2.104 58.458 56.400 -0.076 0.000 0.800 199 E CB -0.720 28.932 29.700 -0.081 0.000 0.758 199 E HN 0.553 nan 8.360 nan 0.000 0.448 200 T N -0.035 114.427 114.554 -0.154 0.000 2.849 200 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 200 T C 1.870 176.550 174.700 -0.032 0.000 1.066 200 T CA 0.996 63.033 62.100 -0.105 0.000 1.130 200 T CB -0.355 68.421 68.868 -0.154 0.000 0.864 200 T HN 0.038 nan 8.240 nan 0.000 0.481 201 L N 1.101 122.302 121.223 -0.037 0.000 1.994 201 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 201 L C 2.757 179.783 176.870 0.260 0.000 1.071 201 L CA 1.870 56.798 54.840 0.146 0.000 0.745 201 L CB -0.634 41.548 42.059 0.204 0.000 0.892 201 L HN 0.051 nan 8.230 nan 0.000 0.431 202 E N 0.013 120.354 120.200 0.235 0.000 2.065 202 E HA -0.265 4.085 4.350 -0.000 0.000 0.201 202 E C 2.263 178.964 176.600 0.169 0.000 1.016 202 E CA 2.150 58.706 56.400 0.260 0.000 0.818 202 E CB -0.468 29.335 29.700 0.171 0.000 0.749 202 E HN 0.591 nan 8.360 nan 0.000 0.453 203 I N 0.152 120.780 120.570 0.096 0.000 2.099 203 I HA -0.291 3.879 4.170 -0.000 0.000 0.239 203 I C 2.692 178.842 176.117 0.056 0.000 1.066 203 I CA 1.359 62.690 61.300 0.052 0.000 1.324 203 I CB -0.425 37.591 38.000 0.025 0.000 1.037 203 I HN 0.048 nan 8.210 nan 0.000 0.401 204 S N -0.241 115.509 115.700 0.084 0.000 2.356 204 S HA -0.261 4.209 4.470 -0.000 0.000 0.223 204 S C 2.129 176.791 174.600 0.104 0.000 1.032 204 S CA 1.526 59.779 58.200 0.088 0.000 1.005 204 S CB -0.438 62.825 63.200 0.105 0.000 0.867 204 S HN 0.472 nan 8.310 nan 0.000 0.449 205 Y N 2.456 122.772 120.300 0.026 0.000 2.089 205 Y HA -0.018 4.532 4.550 -0.000 0.000 0.282 205 Y C 2.422 178.272 175.900 -0.083 0.000 1.139 205 Y CA 1.790 59.874 58.100 -0.027 0.000 1.123 205 Y CB -0.552 37.861 38.460 -0.079 0.000 0.980 205 Y HN 0.109 nan 8.280 nan 0.000 0.493 206 R N 0.743 121.065 120.500 -0.298 0.000 2.096 206 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 206 R C 2.145 178.294 176.300 -0.251 0.000 1.127 206 R CA 1.349 57.221 56.100 -0.380 0.000 0.968 206 R CB -1.391 28.833 30.300 -0.127 0.000 0.861 206 R HN 0.576 nan 8.270 nan 0.000 0.440 207 N N 0.657 119.278 118.700 -0.131 0.000 2.188 207 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 207 N C 1.591 177.044 175.510 -0.095 0.000 1.018 207 N CA 1.241 54.243 53.050 -0.081 0.000 0.858 207 N CB 0.142 38.612 38.487 -0.029 0.000 0.989 207 N HN 0.159 nan 8.380 nan 0.000 0.426 208 A N 1.721 124.473 122.820 -0.113 0.000 1.877 208 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 208 A C 2.139 179.631 177.584 -0.153 0.000 1.186 208 A CA 0.958 52.939 52.037 -0.095 0.000 0.620 208 A CB -0.495 18.476 19.000 -0.049 0.000 0.822 208 A HN 0.260 nan 8.150 nan 0.000 0.443 209 I N 0.121 120.522 120.570 -0.282 0.000 2.142 209 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 209 I C 3.009 179.046 176.117 -0.133 0.000 1.078 209 I CA 1.331 62.478 61.300 -0.254 0.000 1.343 209 I CB -1.775 36.010 38.000 -0.358 0.000 1.046 209 I HN 0.365 nan 8.210 nan 0.000 0.405 210 A N 0.812 123.556 122.820 -0.127 0.000 1.884 210 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 210 A C 2.544 180.101 177.584 -0.044 0.000 1.197 210 A CA 2.115 54.113 52.037 -0.066 0.000 0.637 210 A CB -0.760 18.203 19.000 -0.062 0.000 0.827 210 A HN 0.336 nan 8.150 nan 0.000 0.450 211 R N -1.283 119.186 120.500 -0.051 0.000 2.082 211 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 211 R C 1.965 178.246 176.300 -0.031 0.000 1.136 211 R CA 1.563 57.643 56.100 -0.033 0.000 0.935 211 R CB -0.541 29.742 30.300 -0.028 0.000 0.842 211 R HN 0.411 nan 8.270 nan 0.000 0.430 212 L N 0.779 121.972 121.223 -0.050 0.000 2.261 212 L HA -0.129 4.211 4.340 -0.000 0.000 0.216 212 L C 1.954 178.804 176.870 -0.033 0.000 1.114 212 L CA 1.593 56.402 54.840 -0.052 0.000 0.777 212 L CB -0.844 41.161 42.059 -0.090 0.000 0.910 212 L HN 0.114 nan 8.230 nan 0.000 0.440 213 S N -1.030 114.660 115.700 -0.017 0.000 2.603 213 S HA 0.192 4.662 4.470 -0.000 0.000 0.220 213 S C 0.983 175.597 174.600 0.023 0.000 0.967 213 S CA 0.271 58.486 58.200 0.024 0.000 0.920 213 S CB 0.096 63.328 63.200 0.054 0.000 0.773 213 S HN 0.318 nan 8.310 nan 0.000 0.529 214 I N 1.904 122.478 120.570 0.006 0.000 2.867 214 I HA 0.326 4.496 4.170 -0.000 0.000 0.282 214 I C -0.781 175.335 176.117 -0.000 0.000 1.437 214 I CA -0.375 60.929 61.300 0.007 0.000 0.918 214 I CB 0.950 38.954 38.000 0.007 0.000 1.612 214 I HN 0.082 nan 8.210 nan 0.000 0.592 215 L N 0.000 121.222 121.223 -0.002 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 215 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502