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 3e1v_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 0.000 174.743 174.700 0.072 0.000 1.109 34 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 34 T CB 0.000 68.754 68.868 -0.191 0.000 0.612 35 P HA 0.515 nan 4.420 nan 0.000 0.281 35 P C -0.072 177.248 177.300 0.033 0.000 1.249 35 P CA -0.530 62.682 63.100 0.187 0.000 0.810 35 P CB 0.624 32.453 31.700 0.214 0.000 1.008 36 H N -0.291 118.833 119.070 0.090 0.000 2.986 36 H HA 0.185 4.741 4.556 -0.000 0.000 0.267 36 H C -0.334 174.850 175.328 -0.240 0.000 1.072 36 H CA 0.281 56.262 56.048 -0.111 0.000 1.202 36 H CB 0.512 30.134 29.762 -0.233 0.000 1.535 36 H HN 0.428 nan 8.280 nan 0.000 0.522 37 Y N 0.802 121.280 120.300 0.297 0.000 2.457 37 Y HA 0.272 4.822 4.550 -0.000 0.000 0.343 37 Y C -0.615 175.456 175.900 0.284 0.000 0.994 37 Y CA -1.210 57.059 58.100 0.280 0.000 1.031 37 Y CB 2.067 40.681 38.460 0.257 0.000 1.246 37 Y HN -0.114 nan 8.280 nan 0.000 0.449 38 L N 3.957 125.424 121.223 0.406 0.000 2.276 38 L HA 0.371 4.711 4.340 0.000 0.000 0.286 38 L C -1.180 175.885 176.870 0.325 0.000 1.061 38 L CA -0.730 54.339 54.840 0.381 0.000 0.807 38 L CB 0.554 42.791 42.059 0.297 0.000 1.177 38 L HN 0.777 nan 8.230 nan 0.000 0.429 39 W N 8.475 129.840 121.300 0.109 0.000 2.296 39 W HA 0.405 5.065 4.660 0.000 0.000 0.316 39 W C -1.259 175.267 176.519 0.011 0.000 1.022 39 W CA -0.869 56.480 57.345 0.007 0.000 1.324 39 W CB 1.169 30.614 29.460 -0.025 0.000 1.227 39 W HN 0.418 nan 8.180 nan 0.000 0.409 40 I N 6.996 127.460 120.570 -0.177 0.000 2.291 40 I HA 0.343 4.513 4.170 0.000 0.000 0.292 40 I C 0.809 176.761 176.117 -0.275 0.000 1.064 40 I CA 0.010 61.257 61.300 -0.089 0.000 1.269 40 I CB 0.242 38.227 38.000 -0.025 0.000 1.418 40 I HN 0.368 nan 8.210 nan 0.000 0.485 41 G N 4.533 113.293 108.800 -0.068 0.000 3.042 41 G HA2 0.413 4.373 3.960 0.000 0.000 0.278 41 G HA3 0.413 4.373 3.960 0.000 0.000 0.278 41 G C -1.357 173.567 174.900 0.040 0.000 1.371 41 G CA -0.483 44.626 45.100 0.015 0.000 1.009 41 G HN 0.566 nan 8.290 nan 0.000 0.523 42 C N -0.008 119.338 119.300 0.076 0.000 2.536 42 C HA 0.490 4.950 4.460 0.000 0.000 0.396 42 C C 2.232 177.224 174.990 0.002 0.000 1.279 42 C CA -0.057 59.003 59.018 0.070 0.000 2.148 42 C CB 0.424 28.268 27.740 0.174 0.000 2.584 42 C HN 0.697 nan 8.230 nan 0.000 0.579 43 S N 3.199 118.894 115.700 -0.008 0.000 2.440 43 S HA -0.160 4.310 4.470 0.000 0.000 0.240 43 S C 0.720 175.298 174.600 -0.037 0.000 1.014 43 S CA 1.015 59.191 58.200 -0.041 0.000 0.980 43 S CB -0.643 62.529 63.200 -0.047 0.000 0.775 43 S HN 0.882 nan 8.310 nan 0.000 0.499 44 N N 0.974 119.657 118.700 -0.028 0.000 2.492 44 N HA 0.065 4.805 4.740 0.000 0.000 0.262 44 N C 0.985 176.435 175.510 -0.099 0.000 1.202 44 N CA 0.251 53.275 53.050 -0.043 0.000 0.926 44 N CB 0.790 39.284 38.487 0.011 0.000 1.078 44 N HN 0.047 nan 8.380 nan 0.000 0.454 45 S N 3.313 118.983 115.700 -0.050 0.000 2.383 45 S HA -0.094 4.376 4.470 0.000 0.000 0.227 45 S C 1.405 175.978 174.600 -0.044 0.000 1.026 45 S CA 0.728 58.901 58.200 -0.046 0.000 0.981 45 S CB -0.135 63.053 63.200 -0.020 0.000 0.818 45 S HN 0.581 nan 8.310 nan 0.000 0.472 46 R N 1.438 121.928 120.500 -0.017 0.000 2.328 46 R HA 0.037 4.377 4.340 0.000 0.000 0.207 46 R C -0.012 176.299 176.300 0.019 0.000 1.056 46 R CA 0.460 56.586 56.100 0.044 0.000 1.016 46 R CB -0.647 29.731 30.300 0.129 0.000 0.872 46 R HN 0.387 nan 8.270 nan 0.000 0.471 47 V N 2.458 122.303 119.914 -0.116 0.000 2.220 47 V HA 0.240 4.360 4.120 0.000 0.000 0.265 47 V C -2.309 173.682 176.094 -0.170 0.000 1.078 47 V CA -1.976 60.224 62.300 -0.166 0.000 0.872 47 V CB 0.967 32.668 31.823 -0.204 0.000 1.121 47 V HN -0.057 nan 8.190 nan 0.000 0.460 48 P HA 0.420 nan 4.420 nan 0.000 0.291 48 P C 0.729 177.814 177.300 -0.357 0.000 1.378 48 P CA -0.228 62.733 63.100 -0.232 0.000 0.853 48 P CB 1.967 33.562 31.700 -0.175 0.000 1.002 49 A N 4.567 127.085 122.820 -0.505 0.000 1.865 49 A HA -0.229 4.091 4.320 0.000 0.000 0.217 49 A C 1.833 178.978 177.584 -0.732 0.000 1.191 49 A CA 1.798 53.233 52.037 -1.004 0.000 0.623 49 A CB -0.937 17.113 19.000 -1.584 0.000 0.826 49 A HN 0.439 nan 8.150 nan 0.000 0.444 50 E N -0.393 119.525 120.200 -0.469 0.000 2.150 50 E HA -0.086 4.264 4.350 0.000 0.000 0.193 50 E C 1.996 178.462 176.600 -0.223 0.000 0.985 50 E CA 1.331 57.550 56.400 -0.301 0.000 0.814 50 E CB -0.079 29.502 29.700 -0.198 0.000 0.752 50 E HN 0.666 nan 8.360 nan 0.000 0.466 51 K N 0.309 120.580 120.400 -0.216 0.000 2.044 51 K HA -0.033 4.287 4.320 0.000 0.000 0.204 51 K C 2.080 178.593 176.600 -0.145 0.000 1.045 51 K CA 0.807 57.003 56.287 -0.152 0.000 0.951 51 K CB -0.047 32.374 32.500 -0.132 0.000 0.738 51 K HN 0.128 nan 8.250 nan 0.000 0.443 52 L N 0.620 121.729 121.223 -0.191 0.000 2.046 52 L HA -0.043 4.297 4.340 0.000 0.000 0.208 52 L C 1.376 178.201 176.870 -0.076 0.000 1.077 52 L CA 1.288 56.036 54.840 -0.153 0.000 0.747 52 L CB -1.857 40.015 42.059 -0.311 0.000 0.896 52 L HN 0.044 nan 8.230 nan 0.000 0.432 53 T N -0.751 113.758 114.554 -0.075 0.000 2.813 53 T HA 0.113 4.463 4.350 0.000 0.000 0.297 53 T C 0.944 175.605 174.700 -0.066 0.000 1.036 53 T CA -0.041 62.048 62.100 -0.018 0.000 1.044 53 T CB 0.328 69.190 68.868 -0.009 0.000 0.993 53 T HN 0.548 nan 8.240 nan 0.000 0.535 54 N N 1.037 119.708 118.700 -0.049 0.000 2.276 54 N HA 0.057 4.797 4.740 0.000 0.000 0.212 54 N C -0.067 175.417 175.510 -0.043 0.000 1.127 54 N CA -0.322 52.699 53.050 -0.049 0.000 0.834 54 N CB -0.359 38.103 38.487 -0.042 0.000 1.014 54 N HN 0.624 nan 8.380 nan 0.000 0.491 55 L N 0.665 121.851 121.223 -0.061 0.000 2.417 55 L HA 0.202 4.542 4.340 0.000 0.000 0.268 55 L C 0.915 177.767 176.870 -0.031 0.000 1.158 55 L CA -0.605 54.203 54.840 -0.052 0.000 0.819 55 L CB 0.445 42.430 42.059 -0.123 0.000 1.112 55 L HN 0.081 nan 8.230 nan 0.000 0.458 56 E N 3.888 124.091 120.200 0.006 0.000 2.418 56 E HA 0.077 4.427 4.350 0.000 0.000 0.261 56 E C -2.254 174.359 176.600 0.021 0.000 1.070 56 E CA -1.091 55.318 56.400 0.015 0.000 0.931 56 E CB 0.386 30.102 29.700 0.027 0.000 0.954 56 E HN 0.185 nan 8.360 nan 0.000 0.439 57 P HA 0.139 nan 4.420 nan 0.000 0.276 57 P C 0.092 177.419 177.300 0.046 0.000 1.235 57 P CA 0.456 63.564 63.100 0.014 0.000 0.772 57 P CB 0.832 32.535 31.700 0.005 0.000 0.871 58 G N 2.796 111.629 108.800 0.054 0.000 2.160 58 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 58 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 58 G C 0.633 175.625 174.900 0.153 0.000 1.022 58 G CA -0.089 45.068 45.100 0.094 0.000 0.741 58 G HN 0.607 nan 8.290 nan 0.000 0.508 59 E N -1.093 119.209 120.200 0.169 0.000 2.415 59 E HA 0.197 4.547 4.350 0.000 0.000 0.197 59 E C 0.876 177.684 176.600 0.347 0.000 1.007 59 E CA 0.072 56.642 56.400 0.284 0.000 0.890 59 E CB 0.420 30.291 29.700 0.285 0.000 0.891 59 E HN 0.547 nan 8.360 nan 0.000 0.496 60 L N 1.531 122.895 121.223 0.235 0.000 2.272 60 L HA 0.279 4.619 4.340 0.000 0.000 0.289 60 L C -0.402 176.645 176.870 0.294 0.000 1.032 60 L CA -0.693 54.299 54.840 0.254 0.000 0.810 60 L CB 0.739 42.836 42.059 0.064 0.000 1.205 60 L HN -0.089 nan 8.230 nan 0.000 0.422 61 F N 4.581 124.645 119.950 0.190 0.000 2.411 61 F HA 0.509 5.036 4.527 -0.000 0.000 0.355 61 F C -0.231 175.678 175.800 0.182 0.000 1.117 61 F CA -0.463 57.630 58.000 0.155 0.000 1.139 61 F CB 0.966 40.061 39.000 0.159 0.000 1.120 61 F HN 0.033 nan 8.300 nan 0.000 0.493 62 V N 5.911 125.705 119.914 -0.199 0.000 2.495 62 V HA 0.307 4.427 4.120 0.000 0.000 0.298 62 V C -1.065 174.974 176.094 -0.092 0.000 1.031 62 V CA -0.790 61.489 62.300 -0.035 0.000 0.871 62 V CB 1.562 33.368 31.823 -0.029 0.000 0.988 62 V HN 0.758 nan 8.190 nan 0.000 0.432 63 H N 4.573 123.617 119.070 -0.042 0.000 2.600 63 H HA 0.731 5.287 4.556 -0.000 0.000 0.357 63 H C -0.645 174.703 175.328 0.033 0.000 1.106 63 H CA -0.729 55.294 56.048 -0.042 0.000 1.193 63 H CB 1.317 31.064 29.762 -0.025 0.000 1.594 63 H HN 0.621 nan 8.280 nan 0.000 0.526 64 R N 3.918 124.078 120.500 -0.567 0.000 2.575 64 R HA 0.351 4.691 4.340 0.000 0.000 0.293 64 R C -0.918 175.062 176.300 -0.534 0.000 0.983 64 R CA -1.080 54.767 56.100 -0.421 0.000 0.887 64 R CB 1.630 31.837 30.300 -0.155 0.000 1.184 64 R HN 0.868 nan 8.270 nan 0.000 0.445 65 N N -0.844 117.674 118.700 -0.304 0.000 3.229 65 N HA 0.291 5.031 4.740 0.000 0.000 0.315 65 N C -1.067 174.479 175.510 0.062 0.000 1.520 65 N CA -0.897 52.092 53.050 -0.102 0.000 0.769 65 N CB 0.703 39.252 38.487 0.102 0.000 1.766 65 N HN 0.131 nan 8.380 nan 0.000 0.618 66 V N 0.290 120.291 119.914 0.144 0.000 2.470 66 V HA 0.473 4.593 4.120 0.000 0.000 0.276 66 V C 0.845 177.169 176.094 0.385 0.000 1.040 66 V CA 0.310 62.751 62.300 0.235 0.000 1.008 66 V CB -0.394 31.535 31.823 0.176 0.000 0.990 66 V HN 1.142 nan 8.190 nan 0.000 0.477 67 A N 5.285 128.248 122.820 0.239 0.000 2.822 67 A HA -0.221 4.099 4.320 0.000 0.000 0.287 67 A C 0.921 178.589 177.584 0.139 0.000 1.479 67 A CA 0.904 53.045 52.037 0.174 0.000 0.779 67 A CB -2.379 16.698 19.000 0.127 0.000 1.022 67 A HN 2.244 nan 8.150 nan 0.000 0.532 68 N N -2.393 116.393 118.700 0.144 0.000 2.686 68 N HA -0.264 4.476 4.740 0.000 0.000 0.249 68 N C -0.126 175.424 175.510 0.066 0.000 1.082 68 N CA 1.802 54.903 53.050 0.085 0.000 0.725 68 N CB -1.503 37.003 38.487 0.030 0.000 1.009 68 N HN 0.924 nan 8.380 nan 0.000 0.545 69 Q N -0.265 119.599 119.800 0.107 0.000 2.340 69 Q HA 0.381 4.721 4.340 0.000 0.000 0.249 69 Q C -0.363 175.630 176.000 -0.013 0.000 0.957 69 Q CA -0.307 55.477 55.803 -0.032 0.000 0.882 69 Q CB 1.639 30.229 28.738 -0.247 0.000 1.235 69 Q HN 0.231 nan 8.270 nan 0.000 0.439 70 V N 4.772 124.606 119.914 -0.133 0.000 2.276 70 V HA 0.292 4.412 4.120 0.000 0.000 0.268 70 V C -0.175 175.732 176.094 -0.311 0.000 1.032 70 V CA -0.315 61.897 62.300 -0.146 0.000 0.810 70 V CB 0.379 32.131 31.823 -0.119 0.000 1.060 70 V HN 0.623 nan 8.190 nan 0.000 0.446 71 I N 3.577 123.929 120.570 -0.362 0.000 2.395 71 I HA 0.278 4.448 4.170 0.000 0.000 0.289 71 I C 1.753 177.657 176.117 -0.354 0.000 1.023 71 I CA -0.428 60.550 61.300 -0.538 0.000 1.350 71 I CB 0.997 38.604 38.000 -0.655 0.000 1.409 71 I HN 0.577 nan 8.210 nan 0.000 0.507 72 H N 3.258 122.190 119.070 -0.230 0.000 2.394 72 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 72 H C 1.488 176.707 175.328 -0.182 0.000 1.113 72 H CA 1.999 57.939 56.048 -0.179 0.000 1.277 72 H CB -0.411 29.265 29.762 -0.143 0.000 1.370 72 H HN 0.646 nan 8.280 nan 0.000 0.506 73 T N -1.259 113.268 114.554 -0.045 0.000 3.269 73 T HA 0.146 4.496 4.350 0.000 0.000 0.269 73 T C -0.106 174.547 174.700 -0.078 0.000 0.993 73 T CA -0.542 61.504 62.100 -0.090 0.000 0.909 73 T CB -0.114 68.748 68.868 -0.010 0.000 1.115 73 T HN 0.004 nan 8.240 nan 0.000 0.543 74 D N 0.397 120.750 120.400 -0.079 0.000 2.454 74 D HA 0.335 4.975 4.640 0.000 0.000 0.225 74 D C 0.365 176.674 176.300 0.014 0.000 1.081 74 D CA -1.299 52.728 54.000 0.044 0.000 0.864 74 D CB 0.085 40.959 40.800 0.123 0.000 1.040 74 D HN 0.185 nan 8.370 nan 0.000 0.517 75 F N 2.228 122.203 119.950 0.042 0.000 2.269 75 F HA -0.139 4.388 4.527 0.000 0.000 0.301 75 F C 2.278 178.075 175.800 -0.006 0.000 1.082 75 F CA 0.492 58.501 58.000 0.016 0.000 1.360 75 F CB -0.010 39.003 39.000 0.021 0.000 1.041 75 F HN 0.421 nan 8.300 nan 0.000 0.512 76 N N 0.179 118.990 118.700 0.187 0.000 2.028 76 N HA -0.224 4.516 4.740 0.000 0.000 0.194 76 N C 2.232 177.674 175.510 -0.113 0.000 1.050 76 N CA 1.779 54.871 53.050 0.071 0.000 0.848 76 N CB -0.942 37.606 38.487 0.101 0.000 1.038 76 N HN 0.349 nan 8.380 nan 0.000 0.423 77 C N 1.010 120.197 119.300 -0.188 0.000 2.432 77 C HA 0.068 4.528 4.460 0.000 0.000 0.277 77 C C 2.918 177.770 174.990 -0.229 0.000 1.249 77 C CA 0.366 59.094 59.018 -0.484 0.000 1.725 77 C CB -1.376 26.254 27.740 -0.182 0.000 2.028 77 C HN 0.507 nan 8.230 nan 0.000 0.477 78 L N 0.482 121.646 121.223 -0.098 0.000 2.201 78 L HA -0.079 4.261 4.340 0.000 0.000 0.212 78 L C 2.802 179.672 176.870 -0.000 0.000 1.105 78 L CA 1.333 56.135 54.840 -0.065 0.000 0.775 78 L CB -0.634 41.367 42.059 -0.097 0.000 0.913 78 L HN 0.354 nan 8.230 nan 0.000 0.440 79 S N -0.360 115.369 115.700 0.049 0.000 2.368 79 S HA -0.144 4.326 4.470 0.000 0.000 0.225 79 S C 2.039 176.715 174.600 0.126 0.000 1.030 79 S CA 1.202 59.466 58.200 0.106 0.000 0.999 79 S CB -0.092 63.181 63.200 0.121 0.000 0.844 79 S HN 0.180 nan 8.310 nan 0.000 0.459 80 V N 1.370 121.318 119.914 0.057 0.000 2.295 80 V HA -0.148 3.972 4.120 0.000 0.000 0.246 80 V C 2.310 178.545 176.094 0.236 0.000 1.049 80 V CA 1.534 63.935 62.300 0.169 0.000 1.024 80 V CB -0.886 30.931 31.823 -0.011 0.000 0.648 80 V HN 0.333 nan 8.190 nan 0.000 0.447 81 V N -0.309 119.657 119.914 0.087 0.000 2.287 81 V HA -0.373 3.747 4.120 0.000 0.000 0.248 81 V C 2.453 178.573 176.094 0.043 0.000 1.053 81 V CA 2.525 64.859 62.300 0.057 0.000 1.027 81 V CB -0.696 31.112 31.823 -0.024 0.000 0.646 81 V HN 0.597 nan 8.190 nan 0.000 0.447 82 Q N -1.128 118.698 119.800 0.043 0.000 2.084 82 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 82 Q C 2.197 178.213 176.000 0.026 0.000 0.978 82 Q CA 2.114 57.927 55.803 0.017 0.000 0.844 82 Q CB -0.342 28.414 28.738 0.030 0.000 0.898 82 Q HN 0.734 nan 8.270 nan 0.000 0.426 83 Y N 0.124 120.431 120.300 0.012 0.000 2.165 83 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 83 Y C 2.003 177.818 175.900 -0.142 0.000 1.155 83 Y CA 1.567 59.653 58.100 -0.024 0.000 1.164 83 Y CB -0.373 38.133 38.460 0.077 0.000 0.978 83 Y HN 0.272 nan 8.280 nan 0.000 0.513 84 A N -0.794 122.067 122.820 0.067 0.000 1.835 84 A HA -0.182 4.138 4.320 0.000 0.000 0.215 84 A C 2.337 179.840 177.584 -0.134 0.000 1.199 84 A CA 2.269 54.261 52.037 -0.075 0.000 0.615 84 A CB -1.358 17.711 19.000 0.115 0.000 0.838 84 A HN 0.274 nan 8.150 nan 0.000 0.444 85 V N 0.441 120.294 119.914 -0.102 0.000 2.270 85 V HA -0.207 3.913 4.120 0.000 0.000 0.245 85 V C 2.193 178.190 176.094 -0.161 0.000 1.043 85 V CA 2.413 64.632 62.300 -0.136 0.000 1.014 85 V CB -0.796 30.938 31.823 -0.149 0.000 0.645 85 V HN 0.517 nan 8.190 nan 0.000 0.447 86 D N -0.488 119.809 120.400 -0.170 0.000 2.144 86 D HA -0.042 4.598 4.640 0.000 0.000 0.207 86 D C 2.135 178.294 176.300 -0.236 0.000 0.970 86 D CA 1.075 54.969 54.000 -0.176 0.000 0.853 86 D CB -0.266 40.445 40.800 -0.148 0.000 1.007 86 D HN 0.253 nan 8.370 nan 0.000 0.469 87 V N 0.747 120.442 119.914 -0.365 0.000 2.302 87 V HA -0.059 4.061 4.120 0.000 0.000 0.243 87 V C 2.293 178.137 176.094 -0.417 0.000 1.036 87 V CA 0.996 62.999 62.300 -0.494 0.000 1.020 87 V CB -0.199 31.021 31.823 -1.006 0.000 0.657 87 V HN 0.135 nan 8.190 nan 0.000 0.453 88 L N -0.255 120.713 121.223 -0.425 0.000 2.591 88 L HA 0.143 4.483 4.340 0.000 0.000 0.228 88 L C 0.772 177.499 176.870 -0.238 0.000 1.133 88 L CA 0.059 54.712 54.840 -0.313 0.000 0.880 88 L CB -0.090 41.755 42.059 -0.357 0.000 1.033 88 L HN 0.253 nan 8.230 nan 0.000 0.450 89 K N 0.690 120.962 120.400 -0.213 0.000 3.012 89 K HA -0.193 4.127 4.320 0.000 0.000 0.259 89 K C 0.078 176.580 176.600 -0.163 0.000 0.989 89 K CA 0.745 56.931 56.287 -0.169 0.000 0.728 89 K CB -2.203 30.209 32.500 -0.147 0.000 1.260 89 K HN 0.332 nan 8.250 nan 0.000 0.480 90 I N 1.056 121.532 120.570 -0.157 0.000 2.692 90 I HA -0.078 4.092 4.170 0.000 0.000 0.284 90 I C 1.624 177.669 176.117 -0.119 0.000 1.159 90 I CA 0.614 61.842 61.300 -0.121 0.000 1.423 90 I CB 0.388 38.358 38.000 -0.051 0.000 1.380 90 I HN 0.198 nan 8.210 nan 0.000 0.580 91 E N 4.191 124.305 120.200 -0.145 0.000 2.481 91 E HA 0.117 4.467 4.350 0.000 0.000 0.198 91 E C -0.550 175.755 176.600 -0.492 0.000 1.027 91 E CA 0.237 56.467 56.400 -0.283 0.000 0.900 91 E CB 0.398 29.911 29.700 -0.312 0.000 0.993 91 E HN 0.487 nan 8.360 nan 0.000 0.482 92 H N 0.011 119.105 119.070 0.040 0.000 3.017 92 H HA 0.325 4.881 4.556 -0.000 0.000 0.340 92 H C -0.777 174.649 175.328 0.163 0.000 1.014 92 H CA -0.495 55.646 56.048 0.156 0.000 1.341 92 H CB 1.213 31.089 29.762 0.189 0.000 1.739 92 H HN -0.052 nan 8.280 nan 0.000 0.506 93 I N 4.529 125.243 120.570 0.240 0.000 2.336 93 I HA 0.273 4.443 4.170 0.000 0.000 0.292 93 I C 0.322 176.474 176.117 0.057 0.000 0.991 93 I CA -0.432 60.945 61.300 0.128 0.000 1.227 93 I CB 1.451 39.472 38.000 0.035 0.000 1.366 93 I HN 0.314 nan 8.210 nan 0.000 0.466 94 I N 7.152 127.637 120.570 -0.142 0.000 2.339 94 I HA 0.399 4.569 4.170 0.000 0.000 0.290 94 I C -0.137 175.588 176.117 -0.653 0.000 0.994 94 I CA -0.498 60.457 61.300 -0.575 0.000 1.191 94 I CB 1.261 38.659 38.000 -1.003 0.000 1.343 94 I HN 0.396 nan 8.210 nan 0.000 0.458 95 I N 5.656 125.899 120.570 -0.545 0.000 2.440 95 I HA 0.321 4.491 4.170 0.000 0.000 0.294 95 I C -0.299 175.469 176.117 -0.582 0.000 0.995 95 I CA -0.326 60.693 61.300 -0.469 0.000 1.306 95 I CB 1.741 39.602 38.000 -0.232 0.000 1.407 95 I HN 0.569 nan 8.210 nan 0.000 0.501 96 C N 5.372 124.359 119.300 -0.521 0.000 2.727 96 C HA 0.684 5.144 4.460 0.000 0.000 0.369 96 C C 0.424 175.370 174.990 -0.073 0.000 1.067 96 C CA -0.319 58.471 59.018 -0.378 0.000 1.273 96 C CB -0.160 27.140 27.740 -0.733 0.000 1.778 96 C HN 0.975 nan 8.230 nan 0.000 0.467 97 G N 3.083 111.911 108.800 0.046 0.000 2.532 97 G HA2 0.753 4.713 3.960 0.000 0.000 0.291 97 G HA3 0.753 4.713 3.960 0.000 0.000 0.291 97 G C -0.839 174.257 174.900 0.326 0.000 1.349 97 G CA -0.141 45.060 45.100 0.169 0.000 1.038 97 G HN 1.237 nan 8.290 nan 0.000 0.518 98 H N -3.504 115.642 119.070 0.126 0.000 3.068 98 H HA 0.578 5.134 4.556 0.000 0.000 0.342 98 H C -0.296 175.089 175.328 0.095 0.000 1.284 98 H CA -0.567 55.585 56.048 0.173 0.000 1.181 98 H CB 0.821 30.744 29.762 0.267 0.000 1.898 98 H HN 0.679 nan 8.280 nan 0.000 0.540 99 T N -0.375 114.178 114.554 -0.003 0.000 2.868 99 T HA 0.223 4.573 4.350 0.000 0.000 0.292 99 T C 0.197 174.846 174.700 -0.084 0.000 1.028 99 T CA -0.207 61.842 62.100 -0.085 0.000 1.059 99 T CB 0.068 68.916 68.868 -0.033 0.000 0.991 99 T HN 0.949 nan 8.240 nan 0.000 0.531 100 N N -1.482 117.198 118.700 -0.032 0.000 2.727 100 N HA -0.166 4.574 4.740 0.000 0.000 0.251 100 N C -0.420 175.088 175.510 -0.003 0.000 1.040 100 N CA 0.290 53.397 53.050 0.095 0.000 0.712 100 N CB -1.892 36.651 38.487 0.093 0.000 0.912 100 N HN 0.866 nan 8.380 nan 0.000 0.545 101 C N -0.031 119.149 119.300 -0.199 0.000 2.303 101 C HA 0.558 5.018 4.460 0.000 0.000 0.341 101 C C 2.205 177.246 174.990 0.086 0.000 1.244 101 C CA 0.068 58.928 59.018 -0.263 0.000 1.765 101 C CB -0.319 27.097 27.740 -0.540 0.000 2.379 101 C HN 0.669 nan 8.230 nan 0.000 0.530 102 G N 4.525 113.424 108.800 0.166 0.000 2.475 102 G HA2 -0.085 3.875 3.960 0.000 0.000 0.220 102 G HA3 -0.085 3.875 3.960 0.000 0.000 0.220 102 G C 1.536 176.511 174.900 0.124 0.000 1.125 102 G CA 1.160 46.356 45.100 0.160 0.000 0.755 102 G HN 1.079 nan 8.290 nan 0.000 0.565 103 G N 1.438 110.301 108.800 0.106 0.000 2.514 103 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 103 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 103 G C 1.645 176.550 174.900 0.008 0.000 1.198 103 G CA 1.098 46.250 45.100 0.088 0.000 0.780 103 G HN 0.297 nan 8.290 nan 0.000 0.565 104 I N 0.846 121.363 120.570 -0.088 0.000 2.226 104 I HA -0.135 4.035 4.170 0.000 0.000 0.245 104 I C 2.480 178.420 176.117 -0.295 0.000 1.100 104 I CA 1.108 62.270 61.300 -0.229 0.000 1.374 104 I CB -1.526 36.275 38.000 -0.332 0.000 1.057 104 I HN 0.253 nan 8.210 nan 0.000 0.413 105 H N 0.845 119.837 119.070 -0.129 0.000 2.319 105 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 105 H C 2.254 177.518 175.328 -0.106 0.000 1.092 105 H CA 1.848 57.819 56.048 -0.128 0.000 1.302 105 H CB -0.131 29.581 29.762 -0.084 0.000 1.373 105 H HN 0.327 nan 8.280 nan 0.000 0.497 106 A N 1.169 124.026 122.820 0.061 0.000 1.898 106 A HA -0.016 4.304 4.320 0.000 0.000 0.216 106 A C 2.730 180.324 177.584 0.017 0.000 1.181 106 A CA 1.492 53.557 52.037 0.047 0.000 0.620 106 A CB -0.803 18.238 19.000 0.069 0.000 0.819 106 A HN 0.427 nan 8.150 nan 0.000 0.442 107 A N -0.094 122.717 122.820 -0.015 0.000 1.927 107 A HA -0.227 4.093 4.320 0.000 0.000 0.220 107 A C 2.227 179.755 177.584 -0.093 0.000 1.185 107 A CA 2.121 54.142 52.037 -0.027 0.000 0.639 107 A CB -0.602 18.363 19.000 -0.060 0.000 0.820 107 A HN 0.567 nan 8.150 nan 0.000 0.451 108 M N -0.562 118.856 119.600 -0.303 0.000 2.447 108 M HA 0.162 4.642 4.480 0.000 0.000 0.264 108 M C 1.189 177.402 176.300 -0.146 0.000 1.095 108 M CA 0.391 55.348 55.300 -0.572 0.000 1.125 108 M CB -0.396 31.646 32.600 -0.929 0.000 1.389 108 M HN 0.379 nan 8.290 nan 0.000 0.459 109 A N 1.321 124.119 122.820 -0.037 0.000 2.445 109 A HA 0.052 4.372 4.320 0.000 0.000 0.242 109 A C -0.174 177.475 177.584 0.107 0.000 1.075 109 A CA -0.068 51.996 52.037 0.046 0.000 0.777 109 A CB 0.002 19.028 19.000 0.043 0.000 1.013 109 A HN 0.281 nan 8.150 nan 0.000 0.493 110 D N 0.512 120.983 120.400 0.119 0.000 2.639 110 D HA 0.372 5.012 4.640 0.000 0.000 0.233 110 D C -0.314 176.040 176.300 0.090 0.000 1.161 110 D CA 0.038 54.115 54.000 0.128 0.000 1.003 110 D CB -0.387 40.496 40.800 0.137 0.000 1.034 110 D HN 0.469 nan 8.370 nan 0.000 0.514 111 K N 1.661 122.110 120.400 0.082 0.000 2.553 111 K HA 0.291 4.611 4.320 0.000 0.000 0.250 111 K C -1.480 175.158 176.600 0.064 0.000 0.953 111 K CA -0.861 55.464 56.287 0.064 0.000 0.800 111 K CB 1.264 33.796 32.500 0.052 0.000 1.243 111 K HN -0.084 nan 8.250 nan 0.000 0.435 112 D N 4.176 124.610 120.400 0.056 0.000 2.358 112 D HA 0.115 4.755 4.640 0.000 0.000 0.258 112 D C -0.251 176.078 176.300 0.048 0.000 1.223 112 D CA 0.175 54.207 54.000 0.054 0.000 0.886 112 D CB 0.567 41.395 40.800 0.046 0.000 1.120 112 D HN 0.565 nan 8.370 nan 0.000 0.482 113 L N 3.812 125.066 121.223 0.052 0.000 3.141 113 L HA 0.393 4.733 4.340 0.000 0.000 0.267 113 L C 1.493 178.390 176.870 0.045 0.000 1.281 113 L CA -0.296 54.571 54.840 0.045 0.000 1.037 113 L CB -0.166 41.922 42.059 0.049 0.000 1.407 113 L HN 0.744 nan 8.230 nan 0.000 0.566 114 G N 0.991 109.818 108.800 0.045 0.000 2.561 114 G HA2 -0.415 3.545 3.960 0.000 0.000 0.289 114 G HA3 -0.415 3.545 3.960 0.000 0.000 0.289 114 G C 0.536 175.469 174.900 0.055 0.000 1.169 114 G CA 0.503 45.629 45.100 0.044 0.000 0.980 114 G HN 0.180 nan 8.290 nan 0.000 0.550 115 L N 1.731 122.983 121.223 0.049 0.000 2.265 115 L HA 0.184 4.524 4.340 0.000 0.000 0.215 115 L C 2.780 179.706 176.870 0.092 0.000 1.117 115 L CA 2.217 57.093 54.840 0.061 0.000 0.782 115 L CB -0.311 41.769 42.059 0.034 0.000 0.914 115 L HN 0.558 nan 8.230 nan 0.000 0.441 116 I N -1.879 118.744 120.570 0.088 0.000 2.617 116 I HA -0.191 3.979 4.170 0.000 0.000 0.256 116 I C 1.802 178.035 176.117 0.194 0.000 1.167 116 I CA 0.843 62.225 61.300 0.137 0.000 1.469 116 I CB -0.711 37.350 38.000 0.100 0.000 1.098 116 I HN 0.260 nan 8.210 nan 0.000 0.436 117 N N 1.683 120.464 118.700 0.135 0.000 2.149 117 N HA -0.172 4.568 4.740 0.000 0.000 0.188 117 N C 1.655 177.240 175.510 0.126 0.000 1.019 117 N CA 1.375 54.499 53.050 0.123 0.000 0.857 117 N CB -0.179 38.364 38.487 0.093 0.000 0.997 117 N HN 0.390 nan 8.380 nan 0.000 0.426 118 N N 0.061 118.842 118.700 0.135 0.000 2.084 118 N HA -0.202 4.538 4.740 0.000 0.000 0.190 118 N C 1.428 177.039 175.510 0.169 0.000 1.030 118 N CA 0.893 54.016 53.050 0.122 0.000 0.849 118 N CB -0.409 38.160 38.487 0.137 0.000 1.012 118 N HN 0.511 nan 8.380 nan 0.000 0.423 119 W N 2.280 123.618 121.300 0.065 0.000 2.388 119 W HA 0.003 4.663 4.660 0.000 0.000 0.294 119 W C 1.406 178.009 176.519 0.140 0.000 1.212 119 W CA 0.559 57.983 57.345 0.132 0.000 1.271 119 W CB -0.108 29.416 29.460 0.107 0.000 1.126 119 W HN 0.005 nan 8.180 nan 0.000 0.535 120 L N 0.551 121.903 121.223 0.215 0.000 2.313 120 L HA -0.150 4.190 4.340 0.000 0.000 0.214 120 L C 2.507 179.398 176.870 0.036 0.000 1.119 120 L CA 0.193 55.093 54.840 0.100 0.000 0.809 120 L CB -0.798 41.348 42.059 0.145 0.000 0.933 120 L HN -0.087 nan 8.230 nan 0.000 0.449 121 L N -0.537 120.688 121.223 0.004 0.000 2.129 121 L HA -0.289 4.051 4.340 0.000 0.000 0.212 121 L C 2.763 179.577 176.870 -0.093 0.000 1.087 121 L CA 1.050 55.867 54.840 -0.038 0.000 0.757 121 L CB -0.643 41.366 42.059 -0.083 0.000 0.896 121 L HN 0.399 nan 8.230 nan 0.000 0.434 122 H N -0.395 118.641 119.070 -0.056 0.000 2.319 122 H HA -0.162 4.394 4.556 0.000 0.000 0.299 122 H C 2.359 177.656 175.328 -0.051 0.000 1.092 122 H CA 1.623 57.614 56.048 -0.094 0.000 1.302 122 H CB -0.056 29.560 29.762 -0.243 0.000 1.373 122 H HN 0.314 nan 8.280 nan 0.000 0.497 123 I N 0.779 121.379 120.570 0.050 0.000 2.286 123 I HA -0.228 3.942 4.170 0.000 0.000 0.248 123 I C 2.478 178.645 176.117 0.084 0.000 1.115 123 I CA 0.969 62.289 61.300 0.033 0.000 1.392 123 I CB -0.492 37.502 38.000 -0.011 0.000 1.065 123 I HN 0.201 nan 8.210 nan 0.000 0.418 124 R N 0.677 121.243 120.500 0.111 0.000 2.092 124 R HA -0.155 4.185 4.340 0.000 0.000 0.231 124 R C 1.881 178.279 176.300 0.164 0.000 1.119 124 R CA 1.299 57.506 56.100 0.178 0.000 0.970 124 R CB -0.265 30.171 30.300 0.226 0.000 0.864 124 R HN 0.352 nan 8.270 nan 0.000 0.440 125 D N 0.828 121.325 120.400 0.162 0.000 2.133 125 D HA -0.171 4.469 4.640 0.000 0.000 0.195 125 D C 1.865 178.278 176.300 0.188 0.000 0.997 125 D CA 1.248 55.353 54.000 0.175 0.000 0.840 125 D CB -0.129 40.752 40.800 0.136 0.000 0.947 125 D HN 0.248 nan 8.370 nan 0.000 0.452 126 I N -0.277 120.405 120.570 0.187 0.000 2.202 126 I HA -0.216 3.954 4.170 0.000 0.000 0.242 126 I C 2.375 178.675 176.117 0.305 0.000 1.091 126 I CA 0.552 62.007 61.300 0.257 0.000 1.368 126 I CB -0.298 37.818 38.000 0.193 0.000 1.058 126 I HN 0.110 nan 8.210 nan 0.000 0.410 127 W N 2.109 123.371 121.300 -0.063 0.000 2.305 127 W HA -0.281 4.379 4.660 0.000 0.000 0.308 127 W C 1.879 178.295 176.519 -0.171 0.000 1.226 127 W CA 1.598 58.808 57.345 -0.226 0.000 1.253 127 W CB -0.660 28.486 29.460 -0.523 0.000 1.146 127 W HN 0.096 nan 8.180 nan 0.000 0.507 128 F N 0.251 120.222 119.950 0.034 0.000 2.698 128 F HA 0.148 4.675 4.527 0.000 0.000 0.295 128 F C 2.347 178.121 175.800 -0.043 0.000 1.124 128 F CA 1.168 59.075 58.000 -0.155 0.000 1.426 128 F CB -1.071 37.785 39.000 -0.241 0.000 1.120 128 F HN -0.154 nan 8.300 nan 0.000 0.583 129 K N -0.105 120.399 120.400 0.173 0.000 2.057 129 K HA -0.151 4.169 4.320 0.000 0.000 0.207 129 K C 0.901 177.438 176.600 -0.105 0.000 1.049 129 K CA 1.587 57.880 56.287 0.010 0.000 0.931 129 K CB -0.178 32.311 32.500 -0.018 0.000 0.714 129 K HN 0.295 nan 8.250 nan 0.000 0.440 130 H N -1.214 117.928 119.070 0.119 0.000 2.488 130 H HA 0.139 4.695 4.556 0.000 0.000 0.294 130 H C 1.232 176.645 175.328 0.142 0.000 1.088 130 H CA 0.249 56.365 56.048 0.113 0.000 1.086 130 H CB 0.958 30.775 29.762 0.092 0.000 1.569 130 H HN 0.418 nan 8.280 nan 0.000 0.548 131 G N 0.142 109.075 108.800 0.222 0.000 2.432 131 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 131 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 131 G C 1.456 176.474 174.900 0.196 0.000 1.135 131 G CA 0.395 45.615 45.100 0.200 0.000 0.767 131 G HN 0.483 nan 8.290 nan 0.000 0.550 132 H N -0.086 119.039 119.070 0.093 0.000 2.357 132 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 132 H C 2.483 177.860 175.328 0.080 0.000 1.082 132 H CA 1.397 57.486 56.048 0.069 0.000 1.342 132 H CB 0.036 29.823 29.762 0.041 0.000 1.389 132 H HN 0.275 nan 8.280 nan 0.000 0.511 133 L N 1.241 122.539 121.223 0.125 0.000 1.976 133 L HA -0.162 4.178 4.340 0.000 0.000 0.209 133 L C 2.382 179.272 176.870 0.032 0.000 1.071 133 L CA 1.529 56.405 54.840 0.060 0.000 0.746 133 L CB -1.146 40.985 42.059 0.119 0.000 0.890 133 L HN 0.265 nan 8.230 nan 0.000 0.432 134 L N -0.443 120.843 121.223 0.105 0.000 2.141 134 L HA -0.039 4.301 4.340 0.000 0.000 0.209 134 L C 2.576 179.511 176.870 0.108 0.000 1.094 134 L CA 1.013 55.924 54.840 0.119 0.000 0.763 134 L CB -1.386 40.810 42.059 0.228 0.000 0.908 134 L HN 0.472 nan 8.230 nan 0.000 0.437 135 G N 0.543 109.402 108.800 0.099 0.000 2.529 135 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 135 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 135 G C 1.668 176.564 174.900 -0.006 0.000 1.177 135 G CA 1.040 46.172 45.100 0.054 0.000 0.773 135 G HN 0.334 nan 8.290 nan 0.000 0.573 136 K N -0.256 120.098 120.400 -0.076 0.000 2.097 136 K HA 0.065 4.385 4.320 0.000 0.000 0.206 136 K C 1.069 177.652 176.600 -0.027 0.000 1.049 136 K CA 0.131 56.372 56.287 -0.077 0.000 0.933 136 K CB -0.247 32.185 32.500 -0.113 0.000 0.717 136 K HN 0.249 nan 8.250 nan 0.000 0.442 137 L N 1.327 122.543 121.223 -0.011 0.000 2.452 137 L HA 0.007 4.347 4.340 0.000 0.000 0.267 137 L C 0.759 177.632 176.870 0.004 0.000 1.188 137 L CA -0.426 54.411 54.840 -0.005 0.000 0.821 137 L CB 0.894 42.950 42.059 -0.006 0.000 1.102 137 L HN 0.074 nan 8.230 nan 0.000 0.470 138 S N 2.296 117.995 115.700 -0.000 0.000 2.558 138 S HA 0.105 4.575 4.470 0.000 0.000 0.288 138 S C -2.007 172.596 174.600 0.005 0.000 1.318 138 S CA -0.990 57.212 58.200 0.004 0.000 1.056 138 S CB 0.519 63.719 63.200 -0.000 0.000 0.853 138 S HN 0.341 nan 8.310 nan 0.000 0.505 139 P HA 0.138 nan 4.420 nan 0.000 0.251 139 P C -0.500 176.798 177.300 -0.003 0.000 1.624 139 P CA 0.336 63.442 63.100 0.011 0.000 0.907 139 P CB -0.275 31.441 31.700 0.027 0.000 1.867 140 E N -1.903 118.289 120.200 -0.014 0.000 2.349 140 E HA -0.015 4.335 4.350 0.000 0.000 0.230 140 E C 1.381 177.962 176.600 -0.031 0.000 1.073 140 E CA -0.170 56.223 56.400 -0.013 0.000 1.635 140 E CB -0.708 28.995 29.700 0.005 0.000 3.361 140 E HN -0.124 nan 8.360 nan 0.000 1.066 141 K N 1.650 122.033 120.400 -0.028 0.000 2.089 141 K HA -0.193 4.127 4.320 0.000 0.000 0.210 141 K C 2.081 178.646 176.600 -0.059 0.000 1.048 141 K CA 1.690 57.955 56.287 -0.036 0.000 0.926 141 K CB -0.217 32.268 32.500 -0.026 0.000 0.714 141 K HN 0.129 nan 8.250 nan 0.000 0.448 142 R N 0.964 121.428 120.500 -0.061 0.000 2.112 142 R HA -0.225 4.115 4.340 0.000 0.000 0.242 142 R C 2.412 178.607 176.300 -0.175 0.000 1.137 142 R CA 1.937 57.980 56.100 -0.095 0.000 0.944 142 R CB -0.410 29.840 30.300 -0.083 0.000 0.857 142 R HN 0.303 nan 8.270 nan 0.000 0.435 143 A N 0.845 123.546 122.820 -0.198 0.000 1.883 143 A HA -0.213 4.107 4.320 0.000 0.000 0.217 143 A C 1.695 179.126 177.584 -0.256 0.000 1.186 143 A CA 2.094 53.946 52.037 -0.309 0.000 0.624 143 A CB -0.560 18.261 19.000 -0.298 0.000 0.822 143 A HN 0.454 nan 8.150 nan 0.000 0.444 144 D N -1.426 118.879 120.400 -0.158 0.000 2.234 144 D HA -0.047 4.593 4.640 0.000 0.000 0.205 144 D C 1.797 178.033 176.300 -0.107 0.000 0.962 144 D CA 1.317 55.245 54.000 -0.120 0.000 0.855 144 D CB -0.267 40.489 40.800 -0.073 0.000 0.951 144 D HN 0.410 nan 8.370 nan 0.000 0.500 145 M N 0.631 120.169 119.600 -0.104 0.000 2.099 145 M HA -0.074 4.406 4.480 0.000 0.000 0.262 145 M C 1.793 178.022 176.300 -0.118 0.000 1.067 145 M CA 1.032 56.277 55.300 -0.091 0.000 1.124 145 M CB -0.522 32.036 32.600 -0.070 0.000 1.353 145 M HN 0.012 nan 8.290 nan 0.000 0.410 146 L N -0.176 120.956 121.223 -0.153 0.000 2.079 146 L HA -0.159 4.181 4.340 0.000 0.000 0.210 146 L C 2.017 178.794 176.870 -0.155 0.000 1.081 146 L CA 2.164 56.901 54.840 -0.171 0.000 0.752 146 L CB -1.328 40.578 42.059 -0.256 0.000 0.896 146 L HN 0.419 nan 8.230 nan 0.000 0.433 147 T N -0.469 113.989 114.554 -0.160 0.000 2.684 147 T HA -0.211 4.139 4.350 0.000 0.000 0.267 147 T C 1.870 176.525 174.700 -0.075 0.000 1.036 147 T CA 1.905 63.929 62.100 -0.127 0.000 1.148 147 T CB -0.096 68.687 68.868 -0.141 0.000 0.863 147 T HN 0.381 nan 8.240 nan 0.000 0.436 148 K N 0.603 120.962 120.400 -0.068 0.000 2.001 148 K HA 0.091 4.411 4.320 0.000 0.000 0.208 148 K C 2.251 178.817 176.600 -0.057 0.000 1.048 148 K CA 1.075 57.338 56.287 -0.040 0.000 0.932 148 K CB -0.332 32.147 32.500 -0.036 0.000 0.715 148 K HN 0.271 nan 8.250 nan 0.000 0.437 149 I N 1.807 122.310 120.570 -0.111 0.000 2.194 149 I HA -0.345 3.825 4.170 0.000 0.000 0.246 149 I C 2.287 178.352 176.117 -0.088 0.000 1.093 149 I CA 1.148 62.345 61.300 -0.172 0.000 1.355 149 I CB -0.416 37.388 38.000 -0.326 0.000 1.046 149 I HN 0.261 nan 8.210 nan 0.000 0.413 150 N N 0.850 119.509 118.700 -0.068 0.000 2.084 150 N HA -0.155 4.585 4.740 0.000 0.000 0.190 150 N C 1.766 177.272 175.510 -0.005 0.000 1.030 150 N CA 1.492 54.522 53.050 -0.033 0.000 0.849 150 N CB -0.272 38.186 38.487 -0.049 0.000 1.012 150 N HN 0.091 nan 8.380 nan 0.000 0.423 151 V N 0.904 120.815 119.914 -0.005 0.000 2.287 151 V HA -0.246 3.874 4.120 0.000 0.000 0.248 151 V C 2.425 178.547 176.094 0.047 0.000 1.053 151 V CA 1.945 64.249 62.300 0.007 0.000 1.027 151 V CB -1.276 30.554 31.823 0.011 0.000 0.646 151 V HN 0.490 nan 8.190 nan 0.000 0.447 152 A N -0.444 122.422 122.820 0.076 0.000 1.892 152 A HA -0.250 4.070 4.320 0.000 0.000 0.218 152 A C 2.204 179.949 177.584 0.269 0.000 1.188 152 A CA 1.929 54.071 52.037 0.174 0.000 0.631 152 A CB -0.480 18.599 19.000 0.132 0.000 0.822 152 A HN 0.553 nan 8.150 nan 0.000 0.447 153 E N -0.390 119.942 120.200 0.220 0.000 2.106 153 E HA -0.169 4.181 4.350 0.000 0.000 0.192 153 E C 2.220 178.875 176.600 0.093 0.000 0.984 153 E CA 1.098 57.625 56.400 0.211 0.000 0.806 153 E CB -0.281 29.522 29.700 0.172 0.000 0.750 153 E HN 0.619 nan 8.360 nan 0.000 0.458 154 Q N 0.286 120.108 119.800 0.036 0.000 2.083 154 Q HA -0.040 4.300 4.340 0.000 0.000 0.198 154 Q C 2.507 178.496 176.000 -0.019 0.000 0.969 154 Q CA 0.567 56.351 55.803 -0.032 0.000 0.838 154 Q CB -0.619 28.088 28.738 -0.052 0.000 0.900 154 Q HN 0.154 nan 8.270 nan 0.000 0.436 155 V N 0.645 120.575 119.914 0.027 0.000 2.392 155 V HA -0.269 3.851 4.120 0.000 0.000 0.249 155 V C 2.089 178.227 176.094 0.072 0.000 1.059 155 V CA 1.747 64.073 62.300 0.044 0.000 1.051 155 V CB -0.734 31.140 31.823 0.085 0.000 0.658 155 V HN 0.259 nan 8.190 nan 0.000 0.455 156 Y N 1.753 122.001 120.300 -0.088 0.000 2.181 156 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 156 Y C 2.510 178.328 175.900 -0.138 0.000 1.146 156 Y CA 1.693 59.662 58.100 -0.218 0.000 1.164 156 Y CB -0.353 37.722 38.460 -0.641 0.000 0.982 156 Y HN 0.332 nan 8.280 nan 0.000 0.515 157 N N 0.060 118.699 118.700 -0.102 0.000 2.106 157 N HA -0.169 4.571 4.740 0.000 0.000 0.188 157 N C 1.913 177.341 175.510 -0.136 0.000 1.029 157 N CA 1.292 54.255 53.050 -0.146 0.000 0.848 157 N CB -0.873 37.461 38.487 -0.255 0.000 1.007 157 N HN 0.350 nan 8.380 nan 0.000 0.423 158 L N 1.245 122.397 121.223 -0.118 0.000 2.043 158 L HA -0.060 4.280 4.340 0.000 0.000 0.212 158 L C 2.006 178.793 176.870 -0.138 0.000 1.075 158 L CA 1.822 56.592 54.840 -0.116 0.000 0.752 158 L CB -1.148 40.858 42.059 -0.088 0.000 0.891 158 L HN 0.192 nan 8.230 nan 0.000 0.432 159 G N -1.484 107.255 108.800 -0.102 0.000 2.484 159 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 159 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 159 G C 1.643 176.495 174.900 -0.080 0.000 1.130 159 G CA 0.412 45.495 45.100 -0.028 0.000 0.784 159 G HN 0.393 nan 8.290 nan 0.000 0.543 160 R N -0.059 120.323 120.500 -0.196 0.000 2.317 160 R HA 0.156 4.496 4.340 0.000 0.000 0.208 160 R C 0.431 176.648 176.300 -0.138 0.000 0.914 160 R CA -0.043 55.942 56.100 -0.192 0.000 1.060 160 R CB 0.151 30.265 30.300 -0.310 0.000 1.015 160 R HN 0.077 nan 8.270 nan 0.000 0.498 161 T N 0.490 114.961 114.554 -0.139 0.000 2.928 161 T HA -0.044 4.306 4.350 0.000 0.000 0.305 161 T C 1.409 176.019 174.700 -0.149 0.000 1.035 161 T CA 0.267 62.285 62.100 -0.137 0.000 1.145 161 T CB 1.329 70.104 68.868 -0.156 0.000 0.963 161 T HN 0.302 nan 8.240 nan 0.000 0.545 162 S N 3.699 119.326 115.700 -0.122 0.000 2.406 162 S HA -0.056 4.414 4.470 0.000 0.000 0.228 162 S C 2.008 176.530 174.600 -0.130 0.000 1.020 162 S CA 0.425 58.561 58.200 -0.107 0.000 0.965 162 S CB -0.539 62.612 63.200 -0.082 0.000 0.798 162 S HN 0.699 nan 8.310 nan 0.000 0.488 163 I N 1.518 122.004 120.570 -0.139 0.000 2.087 163 I HA -0.214 3.956 4.170 0.000 0.000 0.240 163 I C 2.519 178.495 176.117 -0.234 0.000 1.054 163 I CA 1.669 62.877 61.300 -0.153 0.000 1.311 163 I CB -0.695 37.224 38.000 -0.135 0.000 1.024 163 I HN 0.233 nan 8.210 nan 0.000 0.402 164 V N 0.601 120.321 119.914 -0.323 0.000 2.270 164 V HA -0.252 3.868 4.120 0.000 0.000 0.245 164 V C 2.491 178.175 176.094 -0.683 0.000 1.043 164 V CA 1.672 63.619 62.300 -0.589 0.000 1.014 164 V CB -0.744 30.662 31.823 -0.696 0.000 0.645 164 V HN 0.341 nan 8.190 nan 0.000 0.447 165 K N 0.667 120.828 120.400 -0.398 0.000 2.059 165 K HA -0.209 4.111 4.320 0.000 0.000 0.212 165 K C 2.329 178.925 176.600 -0.008 0.000 1.050 165 K CA 2.135 58.376 56.287 -0.077 0.000 0.927 165 K CB -0.551 31.949 32.500 -0.000 0.000 0.714 165 K HN 0.586 nan 8.250 nan 0.000 0.447 166 S N 0.947 116.599 115.700 -0.080 0.000 2.387 166 S HA -0.055 4.415 4.470 0.000 0.000 0.226 166 S C 2.235 176.807 174.600 -0.046 0.000 1.026 166 S CA 0.908 59.084 58.200 -0.040 0.000 0.972 166 S CB -0.238 62.927 63.200 -0.057 0.000 0.814 166 S HN 0.397 nan 8.310 nan 0.000 0.477 167 A N 2.064 124.804 122.820 -0.133 0.000 1.892 167 A HA -0.157 4.163 4.320 0.000 0.000 0.218 167 A C 1.931 179.510 177.584 -0.008 0.000 1.188 167 A CA 1.574 53.532 52.037 -0.132 0.000 0.631 167 A CB -1.125 17.724 19.000 -0.251 0.000 0.822 167 A HN 0.626 nan 8.150 nan 0.000 0.447 168 W N 0.159 121.432 121.300 -0.045 0.000 2.335 168 W HA -0.130 4.530 4.660 0.000 0.000 0.311 168 W C 2.310 178.808 176.519 -0.034 0.000 1.213 168 W CA 1.259 58.581 57.345 -0.040 0.000 1.274 168 W CB -1.165 28.272 29.460 -0.038 0.000 1.148 168 W HN 0.556 nan 8.180 nan 0.000 0.498 169 E N -0.137 120.184 120.200 0.202 0.000 2.153 169 E HA -0.194 4.156 4.350 0.000 0.000 0.194 169 E C 1.849 178.486 176.600 0.062 0.000 0.988 169 E CA 1.219 57.682 56.400 0.106 0.000 0.811 169 E CB -0.324 29.418 29.700 0.070 0.000 0.746 169 E HN 0.369 nan 8.360 nan 0.000 0.466 170 R N -0.178 120.351 120.500 0.048 0.000 2.363 170 R HA 0.152 4.492 4.340 0.000 0.000 0.236 170 R C 1.019 177.336 176.300 0.028 0.000 0.966 170 R CA 0.652 56.766 56.100 0.023 0.000 1.100 170 R CB 0.039 30.340 30.300 0.001 0.000 1.125 170 R HN 0.105 nan 8.270 nan 0.000 0.514 171 G N 0.787 109.620 108.800 0.055 0.000 2.159 171 G HA2 -0.391 3.569 3.960 0.000 0.000 0.256 171 G HA3 -0.391 3.569 3.960 0.000 0.000 0.256 171 G C -0.097 174.835 174.900 0.054 0.000 0.977 171 G CA 0.401 45.531 45.100 0.051 0.000 0.652 171 G HN 0.589 nan 8.290 nan 0.000 0.531 172 Q N 0.430 120.263 119.800 0.056 0.000 2.337 172 Q HA 0.433 4.773 4.340 0.000 0.000 0.270 172 Q C 0.223 176.272 176.000 0.081 0.000 1.002 172 Q CA 0.056 55.878 55.803 0.032 0.000 0.888 172 Q CB 0.281 29.010 28.738 -0.014 0.000 1.222 172 Q HN 0.334 nan 8.270 nan 0.000 0.400 173 K N 3.575 123.998 120.400 0.038 0.000 2.338 173 K HA 0.269 4.589 4.320 0.000 0.000 0.290 173 K C -1.153 175.458 176.600 0.018 0.000 1.069 173 K CA -0.164 56.151 56.287 0.046 0.000 0.941 173 K CB 0.500 33.002 32.500 0.005 0.000 1.023 173 K HN 0.360 nan 8.250 nan 0.000 0.477 174 L N 2.674 123.976 121.223 0.131 0.000 2.476 174 L HA 0.377 4.717 4.340 0.000 0.000 0.269 174 L C -1.087 175.935 176.870 0.253 0.000 0.965 174 L CA -0.167 54.719 54.840 0.076 0.000 0.845 174 L CB 1.933 43.954 42.059 -0.063 0.000 1.259 174 L HN 0.593 nan 8.230 nan 0.000 0.403 175 S N 5.231 120.990 115.700 0.099 0.000 2.503 175 S HA 0.846 5.316 4.470 0.000 0.000 0.301 175 S C -0.561 174.123 174.600 0.141 0.000 1.087 175 S CA -0.875 57.422 58.200 0.161 0.000 1.042 175 S CB 1.378 64.691 63.200 0.188 0.000 1.043 175 S HN 0.615 nan 8.310 nan 0.000 0.489 176 L N 3.165 124.417 121.223 0.048 0.000 2.344 176 L HA 0.649 4.989 4.340 0.000 0.000 0.272 176 L C 0.047 176.758 176.870 -0.264 0.000 1.035 176 L CA -0.843 53.999 54.840 0.003 0.000 0.807 176 L CB 1.002 43.101 42.059 0.067 0.000 1.237 176 L HN 0.718 nan 8.230 nan 0.000 0.442 177 H N 0.402 119.443 119.070 -0.049 0.000 2.974 177 H HA 0.408 4.964 4.556 -0.000 0.000 0.366 177 H C -0.709 174.439 175.328 -0.301 0.000 1.155 177 H CA -0.686 55.284 56.048 -0.131 0.000 1.186 177 H CB 2.571 32.152 29.762 -0.303 0.000 1.799 177 H HN 0.762 nan 8.280 nan 0.000 0.541 178 G N 1.991 110.789 108.800 -0.004 0.000 2.675 178 G HA2 0.402 4.362 3.960 0.000 0.000 0.297 178 G HA3 0.402 4.362 3.960 0.000 0.000 0.297 178 G C -1.446 173.604 174.900 0.250 0.000 1.399 178 G CA -0.401 44.693 45.100 -0.010 0.000 0.981 178 G HN 0.261 nan 8.290 nan 0.000 0.519 179 W N 1.395 122.619 121.300 -0.127 0.000 2.820 179 W HA 0.715 5.375 4.660 -0.000 0.000 0.350 179 W C -0.700 175.758 176.519 -0.102 0.000 1.116 179 W CA -1.428 55.824 57.345 -0.154 0.000 1.146 179 W CB 1.915 31.127 29.460 -0.413 0.000 1.433 179 W HN 0.271 nan 8.180 nan 0.000 0.561 180 V N 1.975 122.028 119.914 0.231 0.000 2.531 180 V HA 0.173 4.293 4.120 0.000 0.000 0.301 180 V C -1.301 174.987 176.094 0.323 0.000 1.034 180 V CA -1.112 61.316 62.300 0.213 0.000 0.865 180 V CB 1.714 33.618 31.823 0.135 0.000 0.995 180 V HN 0.336 nan 8.190 nan 0.000 0.424 181 Y N 4.152 124.611 120.300 0.265 0.000 2.504 181 Y HA 0.281 4.831 4.550 0.000 0.000 0.351 181 Y C 0.543 176.599 175.900 0.260 0.000 0.988 181 Y CA -0.774 57.536 58.100 0.351 0.000 1.239 181 Y CB 0.539 39.222 38.460 0.373 0.000 1.128 181 Y HN 0.721 nan 8.280 nan 0.000 0.525 182 D N 5.819 126.062 120.400 -0.262 0.000 2.342 182 D HA -0.048 4.592 4.640 0.000 0.000 0.260 182 D C 0.915 176.836 176.300 -0.631 0.000 1.278 182 D CA 0.319 54.143 54.000 -0.294 0.000 0.910 182 D CB 1.385 42.086 40.800 -0.165 0.000 1.079 182 D HN 0.635 nan 8.370 nan 0.000 0.496 183 V N 4.878 124.580 119.914 -0.353 0.000 2.626 183 V HA -0.116 4.004 4.120 0.000 0.000 0.252 183 V C 1.583 177.599 176.094 -0.130 0.000 1.067 183 V CA 1.250 63.420 62.300 -0.216 0.000 1.081 183 V CB -0.364 31.547 31.823 0.147 0.000 0.686 183 V HN 0.573 nan 8.190 nan 0.000 0.468 184 N N -0.598 118.030 118.700 -0.121 0.000 2.313 184 N HA 0.025 4.765 4.740 0.000 0.000 0.207 184 N C 0.127 175.583 175.510 -0.089 0.000 1.141 184 N CA 0.538 53.548 53.050 -0.067 0.000 0.830 184 N CB 0.358 38.822 38.487 -0.038 0.000 1.008 184 N HN 0.541 nan 8.380 nan 0.000 0.481 185 D N -1.294 119.007 120.400 -0.166 0.000 1.921 185 D HA 0.122 4.762 4.640 0.000 0.000 0.470 185 D C 0.250 176.480 176.300 -0.116 0.000 0.957 185 D CA 0.590 54.513 54.000 -0.128 0.000 0.974 185 D CB 1.112 41.841 40.800 -0.119 0.000 1.682 185 D HN 0.185 nan 8.370 nan 0.000 0.528 186 G N 1.784 110.462 108.800 -0.203 0.000 2.911 186 G HA2 -0.026 3.934 3.960 0.000 0.000 0.686 186 G HA3 -0.026 3.934 3.960 0.000 0.000 0.686 186 G C -0.203 174.667 174.900 -0.049 0.000 1.136 186 G CA -0.468 44.611 45.100 -0.035 0.000 0.764 186 G HN 0.206 nan 8.290 nan 0.000 0.626 187 F N 1.388 121.432 119.950 0.157 0.000 2.378 187 F HA 0.839 5.366 4.527 -0.000 0.000 0.319 187 F C 0.741 176.531 175.800 -0.018 0.000 1.155 187 F CA -1.220 56.850 58.000 0.117 0.000 1.157 187 F CB 0.767 39.974 39.000 0.344 0.000 1.252 187 F HN 0.622 nan 8.300 nan 0.000 0.550 188 L N 2.025 123.483 121.223 0.392 0.000 2.334 188 L HA 0.711 5.051 4.340 0.000 0.000 0.276 188 L C -0.495 176.440 176.870 0.108 0.000 1.014 188 L CA -1.412 53.537 54.840 0.182 0.000 0.815 188 L CB 1.535 43.648 42.059 0.088 0.000 1.268 188 L HN 0.726 nan 8.230 nan 0.000 0.428 189 V N 2.311 122.188 119.914 -0.062 0.000 2.403 189 V HA 0.157 4.277 4.120 0.000 0.000 0.265 189 V C -0.567 175.561 176.094 0.055 0.000 1.034 189 V CA 0.351 62.546 62.300 -0.174 0.000 1.036 189 V CB 0.484 32.268 31.823 -0.066 0.000 1.032 189 V HN 0.966 nan 8.190 nan 0.000 0.478 190 D N 6.141 126.632 120.400 0.152 0.000 2.256 190 D HA 0.505 5.145 4.640 0.000 0.000 0.240 190 D C -0.451 175.940 176.300 0.152 0.000 1.062 190 D CA 0.097 54.173 54.000 0.127 0.000 0.832 190 D CB 1.046 41.934 40.800 0.145 0.000 1.135 190 D HN 0.831 nan 8.370 nan 0.000 0.484 191 Q N 1.274 121.134 119.800 0.100 0.000 3.197 191 Q HA -0.099 4.241 4.340 0.000 0.000 0.025 191 Q C -0.129 175.947 176.000 0.126 0.000 1.701 191 Q CA 0.599 56.460 55.803 0.096 0.000 0.234 191 Q CB -1.025 27.751 28.738 0.064 0.000 1.166 191 Q HN 0.764 nan 8.270 nan 0.000 0.321 192 G N 0.547 109.408 108.800 0.102 0.000 3.064 192 G HA2 0.440 4.400 3.960 0.000 0.000 0.286 192 G HA3 0.440 4.400 3.960 0.000 0.000 0.286 192 G C -0.426 174.532 174.900 0.096 0.000 0.834 192 G CA -0.128 45.031 45.100 0.099 0.000 1.856 192 G HN 0.251 nan 8.290 nan 0.000 0.559 193 V N 4.749 124.741 119.914 0.131 0.000 2.454 193 V HA 0.487 4.607 4.120 0.000 0.000 0.267 193 V C -0.380 175.785 176.094 0.119 0.000 0.993 193 V CA -0.603 61.777 62.300 0.133 0.000 0.836 193 V CB 1.284 33.194 31.823 0.145 0.000 1.055 193 V HN 0.686 nan 8.190 nan 0.000 0.452 194 M N 4.854 124.502 119.600 0.079 0.000 2.215 194 M HA 0.668 5.148 4.480 0.000 0.000 0.251 194 M C -1.319 174.974 176.300 -0.011 0.000 0.987 194 M CA -0.118 55.175 55.300 -0.012 0.000 1.025 194 M CB 1.767 34.378 32.600 0.018 0.000 2.064 194 M HN 0.553 nan 8.290 nan 0.000 0.473 195 A N 3.009 125.830 122.820 0.001 0.000 2.330 195 A HA 0.783 5.103 4.320 0.000 0.000 0.327 195 A C 0.632 178.227 177.584 0.018 0.000 1.155 195 A CA -0.137 51.907 52.037 0.012 0.000 0.803 195 A CB 0.762 19.830 19.000 0.114 0.000 1.208 195 A HN 0.874 nan 8.150 nan 0.000 0.477 196 T N -1.970 112.490 114.554 -0.157 0.000 3.003 196 T HA 0.382 4.732 4.350 0.000 0.000 0.261 196 T C 0.694 174.928 174.700 -0.777 0.000 1.003 196 T CA 0.690 62.690 62.100 -0.166 0.000 0.917 196 T CB -0.479 68.338 68.868 -0.084 0.000 1.084 196 T HN 1.467 nan 8.240 nan 0.000 0.522 197 S N -0.169 114.823 115.700 -1.179 0.000 2.819 197 S HA 0.660 5.130 4.470 0.000 0.000 0.299 197 S C 0.555 174.219 174.600 -1.560 0.000 1.192 197 S CA -0.745 56.371 58.200 -1.806 0.000 0.847 197 S CB 2.073 64.797 63.200 -0.793 0.000 1.224 197 S HN 0.011 nan 8.310 nan 0.000 0.537 198 R N 0.824 120.807 120.500 -0.862 0.000 2.075 198 R HA 0.196 4.536 4.340 0.000 0.000 0.226 198 R C 1.681 177.887 176.300 -0.157 0.000 1.114 198 R CA 2.123 58.053 56.100 -0.283 0.000 0.972 198 R CB -1.303 29.000 30.300 0.006 0.000 0.869 198 R HN 0.789 nan 8.270 nan 0.000 0.437 199 E N -0.480 119.620 120.200 -0.166 0.000 2.072 199 E HA -0.114 4.236 4.350 0.000 0.000 0.191 199 E C 1.797 178.353 176.600 -0.074 0.000 0.985 199 E CA 2.009 58.360 56.400 -0.082 0.000 0.801 199 E CB -0.650 29.005 29.700 -0.075 0.000 0.750 199 E HN 0.583 nan 8.360 nan 0.000 0.452 200 T N -0.235 114.231 114.554 -0.146 0.000 2.881 200 T HA -0.132 4.218 4.350 0.000 0.000 0.270 200 T C 1.875 176.555 174.700 -0.033 0.000 1.068 200 T CA 0.845 62.886 62.100 -0.099 0.000 1.131 200 T CB -0.340 68.442 68.868 -0.144 0.000 0.871 200 T HN 0.063 nan 8.240 nan 0.000 0.479 201 L N 0.910 122.109 121.223 -0.039 0.000 2.012 201 L HA -0.064 4.276 4.340 0.000 0.000 0.210 201 L C 2.777 179.776 176.870 0.214 0.000 1.073 201 L CA 1.802 56.714 54.840 0.120 0.000 0.748 201 L CB -0.464 41.696 42.059 0.168 0.000 0.891 201 L HN 0.096 nan 8.230 nan 0.000 0.431 202 E N -0.078 120.228 120.200 0.177 0.000 2.017 202 E HA -0.227 4.123 4.350 0.000 0.000 0.193 202 E C 2.284 178.972 176.600 0.147 0.000 0.997 202 E CA 1.912 58.438 56.400 0.211 0.000 0.804 202 E CB -0.423 29.365 29.700 0.146 0.000 0.757 202 E HN 0.556 nan 8.360 nan 0.000 0.448 203 I N 0.793 121.411 120.570 0.080 0.000 2.087 203 I HA -0.354 3.816 4.170 0.000 0.000 0.240 203 I C 2.652 178.803 176.117 0.056 0.000 1.054 203 I CA 1.337 62.666 61.300 0.048 0.000 1.311 203 I CB -0.406 37.608 38.000 0.022 0.000 1.024 203 I HN 0.001 nan 8.210 nan 0.000 0.402 204 S N -0.587 115.160 115.700 0.078 0.000 2.351 204 S HA -0.271 4.199 4.470 0.000 0.000 0.220 204 S C 1.999 176.659 174.600 0.101 0.000 1.035 204 S CA 1.792 60.045 58.200 0.087 0.000 1.031 204 S CB -0.482 62.782 63.200 0.105 0.000 0.928 204 S HN 0.479 nan 8.310 nan 0.000 0.433 205 Y N 2.599 122.909 120.300 0.017 0.000 2.097 205 Y HA -0.142 4.408 4.550 0.000 0.000 0.282 205 Y C 2.368 178.220 175.900 -0.081 0.000 1.152 205 Y CA 1.695 59.768 58.100 -0.046 0.000 1.136 205 Y CB -0.307 38.066 38.460 -0.145 0.000 0.975 205 Y HN 0.070 nan 8.280 nan 0.000 0.498 206 R N 0.506 120.920 120.500 -0.144 0.000 2.096 206 R HA -0.177 4.163 4.340 0.000 0.000 0.235 206 R C 2.056 178.247 176.300 -0.180 0.000 1.127 206 R CA 1.526 57.494 56.100 -0.219 0.000 0.968 206 R CB -1.181 29.094 30.300 -0.042 0.000 0.861 206 R HN 0.590 nan 8.270 nan 0.000 0.440 207 N N 0.183 118.823 118.700 -0.099 0.000 2.171 207 N HA -0.093 4.647 4.740 0.000 0.000 0.184 207 N C 1.765 177.222 175.510 -0.088 0.000 1.021 207 N CA 0.827 53.837 53.050 -0.066 0.000 0.854 207 N CB 0.042 38.516 38.487 -0.022 0.000 0.994 207 N HN 0.159 nan 8.380 nan 0.000 0.426 208 A N 1.969 124.726 122.820 -0.105 0.000 1.859 208 A HA -0.193 4.127 4.320 0.000 0.000 0.218 208 A C 1.960 179.453 177.584 -0.152 0.000 1.209 208 A CA 1.340 53.315 52.037 -0.104 0.000 0.639 208 A CB -0.777 18.171 19.000 -0.087 0.000 0.835 208 A HN 0.222 nan 8.150 nan 0.000 0.450 209 I N -0.054 120.348 120.570 -0.280 0.000 2.286 209 I HA -0.242 3.928 4.170 0.000 0.000 0.248 209 I C 2.922 178.974 176.117 -0.108 0.000 1.115 209 I CA 1.380 62.546 61.300 -0.223 0.000 1.392 209 I CB -1.779 36.017 38.000 -0.340 0.000 1.065 209 I HN 0.391 nan 8.210 nan 0.000 0.418 210 A N 0.797 123.549 122.820 -0.113 0.000 1.877 210 A HA -0.203 4.117 4.320 0.000 0.000 0.216 210 A C 2.526 180.089 177.584 -0.035 0.000 1.186 210 A CA 1.387 53.389 52.037 -0.059 0.000 0.620 210 A CB -0.572 18.394 19.000 -0.057 0.000 0.822 210 A HN 0.293 nan 8.150 nan 0.000 0.443 211 R N -0.616 119.860 120.500 -0.040 0.000 2.080 211 R HA -0.046 4.294 4.340 0.000 0.000 0.236 211 R C 1.863 178.152 176.300 -0.019 0.000 1.137 211 R CA 1.453 57.538 56.100 -0.024 0.000 0.943 211 R CB -0.451 29.836 30.300 -0.022 0.000 0.846 211 R HN 0.420 nan 8.270 nan 0.000 0.431 212 L N 0.689 121.894 121.223 -0.030 0.000 2.551 212 L HA -0.037 4.303 4.340 0.000 0.000 0.228 212 L C 1.148 178.013 176.870 -0.009 0.000 1.153 212 L CA 1.123 55.947 54.840 -0.028 0.000 0.851 212 L CB -0.195 41.833 42.059 -0.053 0.000 0.959 212 L HN 0.181 nan 8.230 nan 0.000 0.451 213 S N -0.000 115.703 115.700 0.006 0.000 2.557 213 S HA 0.319 4.789 4.470 0.000 0.000 0.223 213 S C 0.643 175.261 174.600 0.029 0.000 0.969 213 S CA -0.083 58.138 58.200 0.035 0.000 0.927 213 S CB 0.204 63.440 63.200 0.060 0.000 0.806 213 S HN 0.315 nan 8.310 nan 0.000 0.489 214 I N 1.383 121.960 120.570 0.012 0.000 2.642 214 I HA 0.393 4.563 4.170 0.000 0.000 0.273 214 I C -0.949 175.170 176.117 0.004 0.000 1.208 214 I CA -0.678 60.628 61.300 0.011 0.000 1.037 214 I CB 1.006 39.013 38.000 0.012 0.000 1.253 214 I HN -0.005 nan 8.210 nan 0.000 0.504 215 L N 0.000 121.224 121.223 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 54.840 54.840 -0.001 0.000 0.813 215 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502