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 2apj_1_C DATA FIRST_RESID 20 DATA SEQUENCE PPNQIFILSG QXNMAGRGGV FKDHHNNRWV WDKILPPECA PNSSILRLSA DATA SEQUENCE DLRWEEAHEP LHVDIDTGKV CGVGPGMAFA NAVKNRLETD SAVIGLVPCA DATA SEQUENCE SGGTAIKEWE RGSHLYERMV KRTEESRKCG GEIKAVLWYQ GESDVLDIHD DATA SEQUENCE AESYGNNMDR LIKNLRHDLN LPSLPIIQVA IASGGGYIDK VREAQLGLKL DATA SEQUENCE SNVVCVDAKG LPLKSDNLHL TTEAQVQLGL SLAQAYLSNF C 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.040 177.300 -0.433 0.000 1.155 20 P CA 0.000 62.880 63.100 -0.367 0.000 0.800 20 P CB 0.000 31.547 31.700 -0.255 0.000 0.726 21 P HA 0.194 nan 4.420 nan 0.000 0.269 21 P C 0.288 177.405 177.300 -0.304 0.000 1.209 21 P CA -0.033 62.751 63.100 -0.527 0.000 0.776 21 P CB 0.339 31.558 31.700 -0.802 0.000 0.876 22 N N -0.293 118.295 118.700 -0.187 0.000 2.197 22 N HA 0.000 4.740 4.740 -0.001 0.000 0.201 22 N C -0.242 175.208 175.510 -0.099 0.000 1.148 22 N CA 0.173 53.153 53.050 -0.117 0.000 0.883 22 N CB 0.152 38.593 38.487 -0.077 0.000 1.012 22 N HN 0.369 nan 8.380 nan 0.000 0.507 23 Q N 0.755 120.495 119.800 -0.101 0.000 2.320 23 Q HA 0.454 4.794 4.340 -0.001 0.000 0.268 23 Q C -1.092 174.798 176.000 -0.184 0.000 1.023 23 Q CA -0.292 55.439 55.803 -0.121 0.000 0.744 23 Q CB 2.231 30.986 28.738 0.029 0.000 1.246 23 Q HN 0.223 nan 8.270 nan 0.000 0.462 24 I N 2.426 122.784 120.570 -0.352 0.000 2.404 24 I HA 0.481 4.651 4.170 -0.001 0.000 0.293 24 I C -0.893 174.917 176.117 -0.513 0.000 0.992 24 I CA -0.745 60.421 61.300 -0.224 0.000 1.149 24 I CB 1.052 39.021 38.000 -0.051 0.000 1.315 24 I HN 0.396 nan 8.210 nan 0.000 0.446 25 F N 5.930 125.896 119.950 0.027 0.000 2.507 25 F HA 0.504 5.031 4.527 -0.001 0.000 0.325 25 F C -0.132 175.663 175.800 -0.010 0.000 1.116 25 F CA -0.870 57.114 58.000 -0.026 0.000 0.930 25 F CB 1.470 40.444 39.000 -0.043 0.000 1.146 25 F HN 0.078 nan 8.300 nan 0.000 0.447 26 I N 4.683 125.314 120.570 0.100 0.000 2.365 26 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 26 I C -0.331 175.829 176.117 0.073 0.000 1.004 26 I CA -0.705 60.639 61.300 0.073 0.000 1.311 26 I CB 1.009 39.030 38.000 0.035 0.000 1.401 26 I HN 0.460 nan 8.210 nan 0.000 0.491 27 L N 5.444 126.717 121.223 0.083 0.000 2.305 27 L HA 0.580 4.919 4.340 -0.001 0.000 0.284 27 L C 0.200 177.151 176.870 0.135 0.000 1.013 27 L CA -0.099 54.794 54.840 0.087 0.000 0.819 27 L CB 1.630 43.764 42.059 0.126 0.000 1.227 27 L HN 0.647 nan 8.230 nan 0.000 0.417 28 S N 1.270 117.011 115.700 0.069 0.000 2.656 28 S HA 0.973 5.442 4.470 -0.001 0.000 0.273 28 S C -0.299 174.026 174.600 -0.458 0.000 1.168 28 S CA 0.310 58.500 58.200 -0.016 0.000 0.817 28 S CB 2.050 65.334 63.200 0.140 0.000 1.146 28 S HN 1.048 nan 8.310 nan 0.000 0.475 29 G N 1.296 109.527 108.800 -0.948 0.000 2.295 29 G HA2 0.097 4.057 3.960 -0.001 0.000 0.195 29 G HA3 0.097 4.057 3.960 -0.001 0.000 0.195 29 G C -1.144 173.376 174.900 -0.634 0.000 1.269 29 G CA 0.089 44.282 45.100 -1.510 0.000 1.170 29 G HN 1.052 nan 8.290 nan 0.000 0.511 33 M N 1.663 120.965 119.600 -0.496 0.000 2.299 33 M HA 0.367 4.846 4.480 -0.001 0.000 0.264 33 M C 1.964 178.008 176.300 -0.427 0.000 1.095 33 M CA 1.697 56.815 55.300 -0.304 0.000 1.165 33 M CB -0.401 32.029 32.600 -0.284 0.000 1.349 33 M HN 0.081 nan 8.290 nan 0.000 0.446 34 A N 0.160 122.609 122.820 -0.618 0.000 1.917 34 A HA 0.338 4.658 4.320 -0.001 0.000 0.219 34 A C 1.358 178.686 177.584 -0.427 0.000 1.182 34 A CA 1.323 52.812 52.037 -0.913 0.000 0.633 34 A CB -1.450 17.222 19.000 -0.546 0.000 0.819 34 A HN 1.105 nan 8.150 nan 0.000 0.448 35 G N -2.504 106.122 108.800 -0.291 0.000 3.226 35 G HA2 0.121 4.080 3.960 -0.001 0.000 0.685 35 G HA3 0.121 4.080 3.960 -0.001 0.000 0.685 35 G C -0.217 174.578 174.900 -0.175 0.000 1.207 35 G CA -0.214 44.776 45.100 -0.183 0.000 0.877 35 G HN 0.301 nan 8.290 nan 0.000 0.585 36 R N 0.986 121.412 120.500 -0.123 0.000 2.549 36 R HA 0.235 4.575 4.340 -0.001 0.000 0.344 36 R C 1.358 177.685 176.300 0.045 0.000 0.979 36 R CA 0.176 56.214 56.100 -0.102 0.000 1.140 36 R CB 1.061 31.191 30.300 -0.283 0.000 1.377 36 R HN 1.120 nan 8.270 nan 0.000 0.541 37 G N 0.191 109.035 108.800 0.073 0.000 2.272 37 G HA2 0.284 4.244 3.960 -0.001 0.000 0.247 37 G HA3 0.284 4.244 3.960 -0.001 0.000 0.247 37 G C 0.985 176.086 174.900 0.335 0.000 1.272 37 G CA 0.774 45.979 45.100 0.175 0.000 0.921 37 G HN 0.335 nan 8.290 nan 0.000 0.495 38 G N 0.596 109.592 108.800 0.326 0.000 2.168 38 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.263 38 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.263 38 G C 0.415 175.627 174.900 0.521 0.000 0.977 38 G CA 0.295 45.626 45.100 0.384 0.000 0.659 38 G HN 1.259 nan 8.290 nan 0.000 0.533 39 V N 1.414 121.606 119.914 0.464 0.000 2.508 39 V HA 0.641 4.761 4.120 -0.001 0.000 0.281 39 V C 0.359 176.783 176.094 0.551 0.000 1.041 39 V CA 0.599 63.177 62.300 0.463 0.000 1.016 39 V CB 0.270 32.268 31.823 0.292 0.000 0.984 39 V HN 0.805 nan 8.190 nan 0.000 0.478 40 F N 2.661 122.773 119.950 0.271 0.000 2.685 40 F HA 0.661 5.188 4.527 -0.001 0.000 0.315 40 F C -0.736 174.883 175.800 -0.301 0.000 1.126 40 F CA -1.817 56.234 58.000 0.085 0.000 0.950 40 F CB 1.920 40.908 39.000 -0.021 0.000 1.360 40 F HN 0.314 nan 8.300 nan 0.000 0.469 41 K N 1.939 121.759 120.400 -0.966 0.000 2.253 41 K HA 0.176 4.495 4.320 -0.001 0.000 0.277 41 K C -1.017 175.084 176.600 -0.833 0.000 1.053 41 K CA -0.489 54.960 56.287 -1.397 0.000 0.892 41 K CB 0.490 31.957 32.500 -1.720 0.000 1.102 41 K HN 0.741 nan 8.250 nan 0.000 0.469 42 D N 4.024 123.877 120.400 -0.912 0.000 2.346 42 D HA -0.061 4.579 4.640 -0.001 0.000 0.260 42 D C 1.179 177.251 176.300 -0.381 0.000 1.252 42 D CA -0.005 53.649 54.000 -0.577 0.000 0.895 42 D CB 0.567 41.092 40.800 -0.459 0.000 1.097 42 D HN 0.729 nan 8.370 nan 0.000 0.489 43 H N 3.105 122.049 119.070 -0.210 0.000 2.546 43 H HA -0.063 4.493 4.556 -0.001 0.000 0.277 43 H C 0.700 175.909 175.328 -0.197 0.000 1.004 43 H CA 0.387 56.305 56.048 -0.216 0.000 1.231 43 H CB 0.066 29.704 29.762 -0.206 0.000 1.382 43 H HN 0.520 nan 8.280 nan 0.000 0.580 44 H N 2.296 121.366 119.070 -0.000 0.000 2.353 44 H HA -0.086 4.470 4.556 -0.001 0.000 0.300 44 H C 1.250 176.574 175.328 -0.006 0.000 1.090 44 H CA 1.786 57.855 56.048 0.035 0.000 1.327 44 H CB 0.106 29.863 29.762 -0.009 0.000 1.383 44 H HN 0.632 nan 8.280 nan 0.000 0.508 45 N N -0.758 117.976 118.700 0.057 0.000 2.159 45 N HA -0.057 4.683 4.740 -0.001 0.000 0.217 45 N C -0.288 175.199 175.510 -0.038 0.000 1.223 45 N CA -0.082 52.974 53.050 0.009 0.000 0.896 45 N CB 0.019 38.505 38.487 -0.002 0.000 1.064 45 N HN -0.079 nan 8.380 nan 0.000 0.518 46 N N 0.724 119.374 118.700 -0.083 0.000 2.735 46 N HA -0.172 4.567 4.740 -0.001 0.000 0.248 46 N C -1.139 174.283 175.510 -0.147 0.000 1.083 46 N CA 0.614 53.591 53.050 -0.122 0.000 0.703 46 N CB -0.699 37.759 38.487 -0.048 0.000 1.005 46 N HN 0.464 nan 8.380 nan 0.000 0.550 47 R N -0.624 119.752 120.500 -0.206 0.000 2.637 47 R HA 0.317 4.656 4.340 -0.001 0.000 0.291 47 R C -0.080 176.023 176.300 -0.329 0.000 0.963 47 R CA -0.478 55.528 56.100 -0.157 0.000 0.901 47 R CB 0.625 30.877 30.300 -0.080 0.000 1.160 47 R HN 0.067 nan 8.270 nan 0.000 0.457 48 W N 2.751 123.959 121.300 -0.153 0.000 2.266 48 W HA 0.317 4.977 4.660 -0.000 0.000 0.317 48 W C 0.528 176.934 176.519 -0.189 0.000 1.310 48 W CA 0.039 57.271 57.345 -0.189 0.000 1.207 48 W CB 0.771 30.171 29.460 -0.100 0.000 1.199 48 W HN 0.260 nan 8.180 nan 0.000 0.544 49 V N 1.032 120.885 119.914 -0.102 0.000 3.178 49 V HA 0.514 4.634 4.120 -0.001 0.000 0.302 49 V C -1.458 174.716 176.094 0.134 0.000 1.262 49 V CA -1.619 60.660 62.300 -0.035 0.000 1.030 49 V CB 1.279 33.001 31.823 -0.169 0.000 1.074 49 V HN 0.546 nan 8.190 nan 0.000 0.438 50 W N 4.087 125.428 121.300 0.069 0.000 2.272 50 W HA 0.542 5.202 4.660 -0.000 0.000 0.318 50 W C 1.032 177.691 176.519 0.233 0.000 1.255 50 W CA 0.166 57.604 57.345 0.154 0.000 1.200 50 W CB 1.389 30.911 29.460 0.103 0.000 1.170 50 W HN 0.958 nan 8.180 nan 0.000 0.549 51 D N 3.069 123.385 120.400 -0.141 0.000 2.347 51 D HA -0.155 4.485 4.640 -0.001 0.000 0.215 51 D C 0.595 176.502 176.300 -0.656 0.000 0.976 51 D CA 0.731 54.616 54.000 -0.192 0.000 0.884 51 D CB -0.164 40.523 40.800 -0.189 0.000 0.915 51 D HN 0.655 nan 8.370 nan 0.000 0.526 52 K N -1.099 118.320 120.400 -1.636 0.000 3.446 52 K HA -0.121 4.199 4.320 -0.001 0.000 0.312 52 K C -0.518 175.612 176.600 -0.784 0.000 1.329 52 K CA 0.428 55.732 56.287 -1.638 0.000 0.935 52 K CB -1.119 30.929 32.500 -0.753 0.000 1.281 52 K HN 0.271 nan 8.250 nan 0.000 0.457 53 I N 2.008 122.261 120.570 -0.528 0.000 2.363 53 I HA 0.096 4.266 4.170 -0.001 0.000 0.292 53 I C 0.045 176.185 176.117 0.038 0.000 1.075 53 I CA -0.062 61.136 61.300 -0.170 0.000 1.333 53 I CB 0.211 38.144 38.000 -0.111 0.000 1.415 53 I HN 0.030 nan 8.210 nan 0.000 0.502 54 L N 10.200 131.467 121.223 0.073 0.000 2.343 54 L HA 0.603 4.943 4.340 -0.001 0.000 0.278 54 L C -2.310 174.632 176.870 0.120 0.000 0.996 54 L CA -1.503 53.453 54.840 0.194 0.000 0.831 54 L CB 1.561 43.772 42.059 0.254 0.000 1.232 54 L HN 0.313 nan 8.230 nan 0.000 0.413 55 P HA 0.313 nan 4.420 nan 0.000 0.272 55 P C -2.120 175.224 177.300 0.074 0.000 1.223 55 P CA -1.069 62.078 63.100 0.079 0.000 0.784 55 P CB 0.176 31.922 31.700 0.078 0.000 0.923 56 P HA -0.140 nan 4.420 nan 0.000 0.221 56 P C 0.780 178.106 177.300 0.044 0.000 1.145 56 P CA 1.224 64.352 63.100 0.047 0.000 0.795 56 P CB 0.103 31.823 31.700 0.033 0.000 0.775 57 E N -1.386 118.840 120.200 0.044 0.000 2.409 57 E HA -0.092 4.258 4.350 -0.001 0.000 0.198 57 E C 1.011 177.637 176.600 0.044 0.000 1.024 57 E CA 0.762 57.184 56.400 0.036 0.000 0.861 57 E CB -0.701 29.022 29.700 0.038 0.000 0.788 57 E HN 0.264 nan 8.360 nan 0.000 0.521 58 C N 0.468 119.807 119.300 0.065 0.000 2.884 58 C HA 0.546 5.006 4.460 -0.001 0.000 0.287 58 C C 0.981 176.018 174.990 0.079 0.000 1.310 58 C CA -0.914 58.150 59.018 0.077 0.000 1.725 58 C CB -1.191 26.617 27.740 0.114 0.000 2.060 58 C HN 0.340 nan 8.230 nan 0.000 0.618 59 A N 3.327 126.185 122.820 0.063 0.000 2.498 59 A HA 0.462 4.781 4.320 -0.001 0.000 0.239 59 A C -1.806 175.796 177.584 0.029 0.000 1.068 59 A CA -0.285 51.790 52.037 0.063 0.000 0.766 59 A CB -0.090 18.939 19.000 0.049 0.000 1.003 59 A HN 0.366 nan 8.150 nan 0.000 0.497 60 P HA 0.174 nan 4.420 nan 0.000 0.274 60 P C -0.885 176.387 177.300 -0.047 0.000 1.256 60 P CA -0.461 62.590 63.100 -0.083 0.000 0.795 60 P CB 0.770 32.371 31.700 -0.164 0.000 1.038 61 N N -0.496 118.160 118.700 -0.075 0.000 2.371 61 N HA 0.058 4.797 4.740 -0.001 0.000 0.280 61 N C 0.725 176.210 175.510 -0.042 0.000 1.084 61 N CA -0.306 52.720 53.050 -0.039 0.000 0.892 61 N CB 1.677 40.143 38.487 -0.035 0.000 1.653 61 N HN 0.282 nan 8.380 nan 0.000 0.480 62 S N 0.810 116.498 115.700 -0.020 0.000 2.507 62 S HA -0.021 4.448 4.470 -0.001 0.000 0.235 62 S C 0.882 175.468 174.600 -0.024 0.000 0.988 62 S CA 0.611 58.803 58.200 -0.013 0.000 0.944 62 S CB -0.014 63.187 63.200 0.002 0.000 0.762 62 S HN 0.405 nan 8.310 nan 0.000 0.526 63 S N 0.882 116.564 115.700 -0.030 0.000 2.575 63 S HA 0.464 4.933 4.470 -0.001 0.000 0.237 63 S C -0.021 174.552 174.600 -0.045 0.000 0.975 63 S CA -0.464 57.711 58.200 -0.041 0.000 0.960 63 S CB -0.180 62.998 63.200 -0.035 0.000 0.822 63 S HN 0.477 nan 8.310 nan 0.000 0.472 64 I N 2.437 122.982 120.570 -0.041 0.000 2.411 64 I HA 0.393 4.563 4.170 -0.001 0.000 0.284 64 I C -0.756 175.352 176.117 -0.016 0.000 1.012 64 I CA -0.374 60.909 61.300 -0.028 0.000 1.119 64 I CB 1.338 39.321 38.000 -0.029 0.000 1.261 64 I HN -0.023 nan 8.210 nan 0.000 0.448 65 L N 5.843 127.072 121.223 0.011 0.000 2.322 65 L HA 0.665 5.005 4.340 -0.001 0.000 0.269 65 L C -0.147 176.885 176.870 0.271 0.000 1.012 65 L CA -0.875 54.031 54.840 0.109 0.000 0.815 65 L CB 2.114 44.210 42.059 0.061 0.000 1.295 65 L HN 0.539 nan 8.230 nan 0.000 0.438 66 R N 1.297 121.998 120.500 0.335 0.000 2.599 66 R HA 0.520 4.860 4.340 -0.001 0.000 0.295 66 R C -1.508 174.912 176.300 0.200 0.000 0.963 66 R CA -0.873 55.384 56.100 0.262 0.000 0.883 66 R CB 1.919 32.278 30.300 0.099 0.000 1.171 66 R HN 0.461 nan 8.270 nan 0.000 0.450 67 L N 4.073 125.232 121.223 -0.108 0.000 2.278 67 L HA 0.259 4.599 4.340 -0.001 0.000 0.287 67 L C -0.099 176.590 176.870 -0.302 0.000 1.072 67 L CA 0.303 54.788 54.840 -0.592 0.000 0.819 67 L CB 1.175 42.678 42.059 -0.927 0.000 1.176 67 L HN 0.791 nan 8.230 nan 0.000 0.435 68 S N 3.844 119.402 115.700 -0.237 0.000 2.617 68 S HA 0.410 4.879 4.470 -0.001 0.000 0.259 68 S C 1.472 175.981 174.600 -0.152 0.000 1.301 68 S CA -0.112 58.002 58.200 -0.143 0.000 0.984 68 S CB 0.924 64.070 63.200 -0.089 0.000 0.954 68 S HN 0.870 nan 8.310 nan 0.000 0.572 69 A N 0.542 123.300 122.820 -0.102 0.000 1.986 69 A HA -0.095 4.224 4.320 -0.001 0.000 0.220 69 A C 1.430 178.962 177.584 -0.086 0.000 1.171 69 A CA 1.768 53.754 52.037 -0.084 0.000 0.640 69 A CB -0.925 18.045 19.000 -0.050 0.000 0.811 69 A HN 0.838 nan 8.150 nan 0.000 0.451 70 D N -0.851 119.498 120.400 -0.084 0.000 2.319 70 D HA 0.271 4.910 4.640 -0.001 0.000 0.230 70 D C 0.368 176.604 176.300 -0.108 0.000 1.094 70 D CA 0.098 54.053 54.000 -0.075 0.000 0.856 70 D CB -0.050 40.720 40.800 -0.051 0.000 0.915 70 D HN 0.419 nan 8.370 nan 0.000 0.517 71 L N -0.584 120.540 121.223 -0.166 0.000 3.898 71 L HA -0.287 4.052 4.340 -0.001 0.000 0.407 71 L C 0.024 176.730 176.870 -0.273 0.000 1.207 71 L CA 0.566 55.262 54.840 -0.241 0.000 0.931 71 L CB -1.418 40.539 42.059 -0.170 0.000 2.014 71 L HN 0.045 nan 8.230 nan 0.000 0.858 72 R N -1.051 119.304 120.500 -0.242 0.000 2.589 72 R HA 0.459 4.799 4.340 -0.001 0.000 0.293 72 R C -0.703 175.477 176.300 -0.200 0.000 0.963 72 R CA -0.611 55.385 56.100 -0.173 0.000 0.905 72 R CB 1.091 31.360 30.300 -0.052 0.000 1.144 72 R HN 0.073 nan 8.270 nan 0.000 0.459 73 W N 2.649 123.950 121.300 0.002 0.000 2.272 73 W HA 0.178 4.838 4.660 -0.001 0.000 0.318 73 W C 0.559 177.084 176.519 0.010 0.000 1.255 73 W CA 0.067 57.413 57.345 0.003 0.000 1.200 73 W CB 0.758 30.220 29.460 0.003 0.000 1.170 73 W HN 0.523 nan 8.180 nan 0.000 0.549 74 E N 0.672 121.042 120.200 0.284 0.000 2.429 74 E HA 0.277 4.627 4.350 -0.001 0.000 0.276 74 E C -1.207 175.486 176.600 0.155 0.000 0.953 74 E CA -1.192 55.315 56.400 0.179 0.000 0.787 74 E CB 1.376 31.154 29.700 0.130 0.000 1.307 74 E HN 0.441 nan 8.360 nan 0.000 0.458 75 E N 0.782 121.049 120.200 0.112 0.000 2.465 75 E HA 0.179 4.529 4.350 -0.001 0.000 0.260 75 E C -0.693 175.874 176.600 -0.056 0.000 0.980 75 E CA -0.035 56.376 56.400 0.019 0.000 0.927 75 E CB 0.577 30.287 29.700 0.017 0.000 0.934 75 E HN 0.539 nan 8.360 nan 0.000 0.459 76 A N 5.677 128.418 122.820 -0.131 0.000 2.388 76 A HA 0.270 4.589 4.320 -0.001 0.000 0.257 76 A C -0.800 176.560 177.584 -0.373 0.000 1.095 76 A CA -0.173 51.794 52.037 -0.118 0.000 0.791 76 A CB 0.439 19.421 19.000 -0.030 0.000 1.029 76 A HN 0.727 nan 8.150 nan 0.000 0.489 77 H N 1.187 120.281 119.070 0.039 0.000 2.894 77 H HA 0.221 4.776 4.556 -0.001 0.000 0.367 77 H C -0.763 174.561 175.328 -0.008 0.000 1.144 77 H CA -0.712 55.359 56.048 0.038 0.000 1.180 77 H CB 1.444 31.240 29.762 0.056 0.000 1.758 77 H HN 0.722 nan 8.280 nan 0.000 0.541 78 E N 2.571 122.825 120.200 0.090 0.000 2.404 78 E HA 0.148 4.498 4.350 -0.001 0.000 0.261 78 E C -2.175 174.271 176.600 -0.257 0.000 1.074 78 E CA -1.597 54.736 56.400 -0.112 0.000 0.917 78 E CB 0.402 30.008 29.700 -0.157 0.000 0.965 78 E HN 0.309 nan 8.360 nan 0.000 0.433 79 P HA 0.144 nan 4.420 nan 0.000 0.281 79 P C 0.473 177.692 177.300 -0.134 0.000 1.252 79 P CA -0.075 62.788 63.100 -0.395 0.000 0.778 79 P CB 0.534 31.940 31.700 -0.490 0.000 0.895 80 L N 1.943 123.135 121.223 -0.051 0.000 2.395 80 L HA -0.069 4.271 4.340 -0.001 0.000 0.218 80 L C 0.986 177.799 176.870 -0.096 0.000 1.130 80 L CA 1.185 56.006 54.840 -0.032 0.000 0.826 80 L CB -0.563 41.494 42.059 -0.004 0.000 0.941 80 L HN 0.551 nan 8.230 nan 0.000 0.451 81 H N -2.272 116.753 119.070 -0.076 0.000 2.542 81 H HA 0.107 4.663 4.556 -0.001 0.000 0.283 81 H C 1.776 177.072 175.328 -0.053 0.000 1.059 81 H CA -0.145 55.870 56.048 -0.056 0.000 1.162 81 H CB 0.430 30.155 29.762 -0.061 0.000 1.539 81 H HN -0.086 nan 8.280 nan 0.000 0.543 82 V N 1.153 121.079 119.914 0.020 0.000 2.282 82 V HA -0.287 3.833 4.120 -0.001 0.000 0.249 82 V C 1.841 177.941 176.094 0.011 0.000 1.057 82 V CA 2.301 64.605 62.300 0.007 0.000 1.032 82 V CB -0.254 31.567 31.823 -0.003 0.000 0.645 82 V HN 0.668 nan 8.190 nan 0.000 0.447 83 D N -1.520 118.878 120.400 -0.003 0.000 2.328 83 D HA 0.004 4.644 4.640 -0.001 0.000 0.221 83 D C 1.418 177.716 176.300 -0.004 0.000 1.072 83 D CA 0.368 54.364 54.000 -0.007 0.000 0.850 83 D CB 0.152 40.941 40.800 -0.019 0.000 0.922 83 D HN 0.382 nan 8.370 nan 0.000 0.516 84 I N 0.055 120.634 120.570 0.015 0.000 3.345 84 I HA 0.058 4.228 4.170 -0.001 0.000 0.258 84 I C 0.412 176.583 176.117 0.089 0.000 1.134 84 I CA 0.228 61.552 61.300 0.041 0.000 1.457 84 I CB -0.633 37.379 38.000 0.020 0.000 1.425 84 I HN -0.084 nan 8.210 nan 0.000 0.461 85 D N 3.251 123.721 120.400 0.116 0.000 2.713 85 D HA 0.063 4.703 4.640 -0.001 0.000 0.229 85 D C 0.206 176.523 176.300 0.028 0.000 1.136 85 D CA 0.026 54.069 54.000 0.071 0.000 1.010 85 D CB -0.061 40.764 40.800 0.041 0.000 1.084 85 D HN 0.247 nan 8.370 nan 0.000 0.495 86 T N -2.134 112.435 114.554 0.026 0.000 2.898 86 T HA 0.461 4.811 4.350 -0.001 0.000 0.301 86 T C 1.464 176.161 174.700 -0.005 0.000 1.049 86 T CA -0.067 62.038 62.100 0.009 0.000 1.095 86 T CB 1.565 70.439 68.868 0.010 0.000 0.976 86 T HN 0.374 nan 8.240 nan 0.000 0.539 87 G N 1.058 109.852 108.800 -0.009 0.000 2.184 87 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.264 87 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.264 87 G C 0.047 174.928 174.900 -0.032 0.000 0.975 87 G CA 0.247 45.336 45.100 -0.019 0.000 0.642 87 G HN 0.835 nan 8.290 nan 0.000 0.536 88 K N 0.168 120.547 120.400 -0.036 0.000 2.316 88 K HA 0.646 4.966 4.320 -0.001 0.000 0.251 88 K C -0.040 176.531 176.600 -0.049 0.000 0.934 88 K CA -0.859 55.390 56.287 -0.063 0.000 0.802 88 K CB 2.485 34.937 32.500 -0.080 0.000 1.171 88 K HN 0.112 nan 8.250 nan 0.000 0.426 89 V N 2.516 122.397 119.914 -0.055 0.000 2.427 89 V HA 0.091 4.211 4.120 -0.001 0.000 0.268 89 V C 0.278 176.352 176.094 -0.032 0.000 1.046 89 V CA -0.619 61.677 62.300 -0.006 0.000 0.970 89 V CB 0.428 32.288 31.823 0.062 0.000 1.001 89 V HN 0.715 nan 8.190 nan 0.000 0.476 90 C N 4.642 123.921 119.300 -0.034 0.000 2.405 90 C HA 0.878 5.337 4.460 -0.001 0.000 0.365 90 C C 1.169 176.062 174.990 -0.161 0.000 1.233 90 C CA 0.190 59.149 59.018 -0.097 0.000 2.230 90 C CB 0.614 28.301 27.740 -0.089 0.000 2.443 90 C HN 1.095 nan 8.230 nan 0.000 0.556 91 G N 0.923 109.574 108.800 -0.249 0.000 3.195 91 G HA2 0.563 4.522 3.960 -0.001 0.000 0.217 91 G HA3 0.563 4.522 3.960 -0.001 0.000 0.217 91 G C -0.947 173.654 174.900 -0.499 0.000 1.166 91 G CA -0.222 44.559 45.100 -0.532 0.000 0.812 91 G HN 0.578 nan 8.290 nan 0.000 0.617 92 V N 1.216 120.948 119.914 -0.304 0.000 2.555 92 V HA 0.544 4.664 4.120 -0.001 0.000 0.286 92 V C 1.124 177.181 176.094 -0.062 0.000 1.044 92 V CA 0.664 62.879 62.300 -0.141 0.000 1.026 92 V CB 0.582 32.457 31.823 0.087 0.000 0.981 92 V HN 0.944 nan 8.190 nan 0.000 0.480 93 G N 5.247 114.016 108.800 -0.052 0.000 2.938 93 G HA2 0.567 4.527 3.960 -0.001 0.000 0.258 93 G HA3 0.567 4.527 3.960 -0.001 0.000 0.258 93 G C -2.125 172.798 174.900 0.038 0.000 1.356 93 G CA -0.774 44.317 45.100 -0.015 0.000 1.052 93 G HN 0.517 nan 8.290 nan 0.000 0.550 94 P HA 0.119 nan 4.420 nan 0.000 0.255 94 P C 1.498 178.854 177.300 0.093 0.000 1.248 94 P CA 0.642 63.791 63.100 0.082 0.000 0.807 94 P CB 0.568 32.319 31.700 0.086 0.000 1.150 95 G N 0.717 109.561 108.800 0.072 0.000 2.414 95 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.215 95 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.215 95 G C 1.438 176.410 174.900 0.119 0.000 1.188 95 G CA 0.737 45.886 45.100 0.083 0.000 0.783 95 G HN 0.053 nan 8.290 nan 0.000 0.537 96 M N 1.154 120.802 119.600 0.080 0.000 2.175 96 M HA 0.122 4.601 4.480 -0.001 0.000 0.264 96 M C 2.997 179.332 176.300 0.058 0.000 1.063 96 M CA 1.112 56.447 55.300 0.059 0.000 1.119 96 M CB -1.188 31.438 32.600 0.044 0.000 1.377 96 M HN 0.320 nan 8.290 nan 0.000 0.415 97 A N -0.071 122.796 122.820 0.077 0.000 1.902 97 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 97 A C 2.132 179.748 177.584 0.053 0.000 1.181 97 A CA 1.434 53.508 52.037 0.063 0.000 0.623 97 A CB -1.122 17.925 19.000 0.077 0.000 0.818 97 A HN 0.427 nan 8.150 nan 0.000 0.443 98 F N 1.081 120.997 119.950 -0.057 0.000 2.069 98 F HA -0.159 4.367 4.527 -0.000 0.000 0.298 98 F C 2.539 178.235 175.800 -0.174 0.000 1.113 98 F CA 1.646 59.578 58.000 -0.114 0.000 1.214 98 F CB -0.548 38.364 39.000 -0.147 0.000 0.978 98 F HN 0.250 nan 8.300 nan 0.000 0.474 99 A N 0.454 123.231 122.820 -0.072 0.000 1.902 99 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 99 A C 2.125 179.583 177.584 -0.210 0.000 1.181 99 A CA 1.893 53.812 52.037 -0.196 0.000 0.623 99 A CB -1.018 17.972 19.000 -0.015 0.000 0.818 99 A HN 0.559 nan 8.150 nan 0.000 0.443 100 N N 0.294 118.921 118.700 -0.121 0.000 2.142 100 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 100 N C 1.944 177.377 175.510 -0.129 0.000 1.023 100 N CA 1.465 54.458 53.050 -0.095 0.000 0.852 100 N CB -0.474 37.985 38.487 -0.046 0.000 0.998 100 N HN 0.471 nan 8.380 nan 0.000 0.424 101 A N 0.869 123.587 122.820 -0.171 0.000 1.902 101 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 101 A C 2.560 180.014 177.584 -0.216 0.000 1.181 101 A CA 1.241 53.176 52.037 -0.170 0.000 0.623 101 A CB -0.755 18.151 19.000 -0.156 0.000 0.818 101 A HN 0.096 nan 8.150 nan 0.000 0.443 102 V N 0.319 120.003 119.914 -0.382 0.000 2.261 102 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 102 V C 2.584 178.591 176.094 -0.144 0.000 1.047 102 V CA 2.476 64.588 62.300 -0.314 0.000 1.015 102 V CB -0.657 30.804 31.823 -0.602 0.000 0.642 102 V HN 0.649 nan 8.190 nan 0.000 0.446 103 K N 1.134 121.446 120.400 -0.146 0.000 2.032 103 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 103 K C 1.816 178.387 176.600 -0.047 0.000 1.048 103 K CA 1.981 58.227 56.287 -0.067 0.000 0.927 103 K CB -0.539 31.923 32.500 -0.064 0.000 0.712 103 K HN 0.454 nan 8.250 nan 0.000 0.441 104 N N 0.187 118.852 118.700 -0.059 0.000 2.166 104 N HA -0.146 4.594 4.740 -0.001 0.000 0.186 104 N C 1.749 177.240 175.510 -0.031 0.000 1.019 104 N CA 1.218 54.243 53.050 -0.040 0.000 0.856 104 N CB -0.225 38.237 38.487 -0.041 0.000 0.993 104 N HN 0.198 nan 8.380 nan 0.000 0.426 105 R N 0.669 121.147 120.500 -0.038 0.000 2.161 105 R HA 0.227 4.567 4.340 -0.001 0.000 0.213 105 R C 1.979 178.275 176.300 -0.007 0.000 1.055 105 R CA 0.390 56.476 56.100 -0.024 0.000 0.996 105 R CB -0.273 30.009 30.300 -0.030 0.000 0.901 105 R HN 0.142 nan 8.270 nan 0.000 0.456 106 L N 0.623 121.848 121.223 0.002 0.000 2.046 106 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 106 L C 0.553 177.429 176.870 0.010 0.000 1.077 106 L CA 1.458 56.311 54.840 0.021 0.000 0.747 106 L CB -0.386 41.698 42.059 0.042 0.000 0.896 106 L HN 0.325 nan 8.230 nan 0.000 0.432 107 E N -0.634 119.566 120.200 0.001 0.000 2.604 107 E HA -0.216 4.134 4.350 -0.001 0.000 0.255 107 E C -0.311 176.291 176.600 0.002 0.000 1.164 107 E CA 0.528 56.927 56.400 -0.001 0.000 0.737 107 E CB -1.617 28.082 29.700 -0.003 0.000 1.317 107 E HN 0.425 nan 8.360 nan 0.000 0.417 108 T N 0.438 114.996 114.554 0.007 0.000 2.832 108 T HA 0.106 4.456 4.350 -0.001 0.000 0.313 108 T C 0.586 175.288 174.700 0.003 0.000 1.035 108 T CA -0.638 61.466 62.100 0.008 0.000 0.950 108 T CB 1.240 70.118 68.868 0.017 0.000 0.984 108 T HN -0.013 nan 8.240 nan 0.000 0.486 109 D N 2.341 122.740 120.400 -0.001 0.000 2.263 109 D HA -0.109 4.531 4.640 -0.001 0.000 0.208 109 D C 2.153 178.448 176.300 -0.008 0.000 0.971 109 D CA 1.061 55.058 54.000 -0.005 0.000 0.867 109 D CB 0.156 40.953 40.800 -0.005 0.000 0.929 109 D HN 0.607 nan 8.370 nan 0.000 0.492 110 S N -0.959 114.737 115.700 -0.006 0.000 2.562 110 S HA 0.242 4.712 4.470 -0.001 0.000 0.221 110 S C 0.932 175.524 174.600 -0.014 0.000 0.975 110 S CA -0.030 58.163 58.200 -0.011 0.000 0.918 110 S CB 0.090 63.285 63.200 -0.008 0.000 0.772 110 S HN 0.204 nan 8.310 nan 0.000 0.531 111 A N 1.504 124.321 122.820 -0.005 0.000 2.409 111 A HA 0.610 4.929 4.320 -0.001 0.000 0.262 111 A C -0.312 177.261 177.584 -0.019 0.000 1.113 111 A CA -0.442 51.595 52.037 -0.001 0.000 0.790 111 A CB 0.434 19.450 19.000 0.027 0.000 1.046 111 A HN 0.423 nan 8.150 nan 0.000 0.496 112 V N 5.188 125.077 119.914 -0.042 0.000 2.376 112 V HA 0.243 4.363 4.120 -0.001 0.000 0.287 112 V C -0.386 175.660 176.094 -0.080 0.000 1.015 112 V CA -0.615 61.640 62.300 -0.076 0.000 0.834 112 V CB 1.174 32.922 31.823 -0.125 0.000 1.001 112 V HN 0.714 nan 8.190 nan 0.000 0.428 113 I N 3.985 124.535 120.570 -0.032 0.000 2.428 113 I HA 0.527 4.697 4.170 -0.001 0.000 0.289 113 I C 0.917 177.021 176.117 -0.021 0.000 1.019 113 I CA 0.185 61.517 61.300 0.052 0.000 1.351 113 I CB 1.285 39.344 38.000 0.099 0.000 1.412 113 I HN 0.690 nan 8.210 nan 0.000 0.513 114 G N 6.905 115.708 108.800 0.005 0.000 2.470 114 G HA2 0.664 4.624 3.960 -0.001 0.000 0.320 114 G HA3 0.664 4.624 3.960 -0.001 0.000 0.320 114 G C -0.911 174.172 174.900 0.304 0.000 1.245 114 G CA -0.519 44.568 45.100 -0.021 0.000 0.935 114 G HN 0.444 nan 8.290 nan 0.000 0.476 115 L N 2.005 123.449 121.223 0.368 0.000 2.307 115 L HA 0.492 4.831 4.340 -0.001 0.000 0.284 115 L C -0.413 176.602 176.870 0.241 0.000 1.023 115 L CA -1.082 53.926 54.840 0.281 0.000 0.810 115 L CB 2.223 44.385 42.059 0.172 0.000 1.231 115 L HN 0.177 nan 8.230 nan 0.000 0.423 116 V N 4.137 124.137 119.914 0.145 0.000 2.276 116 V HA 0.243 4.363 4.120 -0.001 0.000 0.268 116 V C -2.119 173.956 176.094 -0.032 0.000 1.032 116 V CA -1.502 60.816 62.300 0.029 0.000 0.810 116 V CB 0.948 32.796 31.823 0.041 0.000 1.060 116 V HN 0.587 nan 8.190 nan 0.000 0.446 117 P HA 0.181 nan 4.420 nan 0.000 0.271 117 P C 0.100 177.312 177.300 -0.148 0.000 1.220 117 P CA 0.024 62.909 63.100 -0.358 0.000 0.768 117 P CB 1.360 32.475 31.700 -0.974 0.000 0.848 118 C N 2.151 121.543 119.300 0.153 0.000 3.911 118 C HA 0.390 4.850 4.460 -0.001 0.000 0.318 118 C C 1.245 176.482 174.990 0.412 0.000 1.643 118 C CA 0.008 59.165 59.018 0.232 0.000 1.845 118 C CB -0.300 27.579 27.740 0.232 0.000 2.981 118 C HN 0.600 nan 8.230 nan 0.000 0.656 119 A N 1.002 124.106 122.820 0.473 0.000 2.386 119 A HA 0.611 4.931 4.320 -0.001 0.000 0.246 119 A C 0.176 177.903 177.584 0.237 0.000 1.089 119 A CA 0.382 52.558 52.037 0.231 0.000 0.790 119 A CB 0.217 19.091 19.000 -0.210 0.000 1.042 119 A HN 0.426 nan 8.150 nan 0.000 0.497 120 S N -0.607 115.233 115.700 0.233 0.000 2.668 120 S HA 0.551 5.021 4.470 -0.001 0.000 0.277 120 S C 0.014 174.666 174.600 0.087 0.000 1.170 120 S CA -0.004 58.289 58.200 0.156 0.000 0.994 120 S CB 0.695 63.993 63.200 0.163 0.000 1.051 120 S HN 1.624 nan 8.310 nan 0.000 0.484 121 G N 1.652 110.454 108.800 0.003 0.000 2.491 121 G HA2 0.450 4.410 3.960 -0.001 0.000 0.242 121 G HA3 0.450 4.410 3.960 -0.001 0.000 0.242 121 G C 1.152 176.058 174.900 0.011 0.000 1.266 121 G CA 0.322 45.404 45.100 -0.031 0.000 0.844 121 G HN 1.945 nan 8.290 nan 0.000 0.571 122 G N 0.519 109.328 108.800 0.016 0.000 2.153 122 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.252 122 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.252 122 G C 0.498 175.440 174.900 0.070 0.000 0.994 122 G CA 0.997 46.116 45.100 0.032 0.000 0.698 122 G HN 1.798 nan 8.290 nan 0.000 0.521 123 T N -1.629 113.001 114.554 0.127 0.000 2.767 123 T HA 0.835 5.185 4.350 -0.001 0.000 0.284 123 T C 0.439 175.310 174.700 0.284 0.000 0.973 123 T CA 0.376 62.605 62.100 0.216 0.000 0.996 123 T CB 2.212 71.282 68.868 0.337 0.000 0.927 123 T HN 1.608 nan 8.240 nan 0.000 0.456 124 A N 3.192 126.165 122.820 0.256 0.000 2.287 124 A HA 0.585 4.905 4.320 -0.001 0.000 0.273 124 A C 1.355 179.206 177.584 0.445 0.000 1.091 124 A CA -0.932 51.282 52.037 0.295 0.000 0.817 124 A CB 0.045 19.172 19.000 0.212 0.000 1.069 124 A HN 1.058 nan 8.150 nan 0.000 0.492 125 I N -0.151 120.682 120.570 0.439 0.000 2.614 125 I HA -0.186 3.983 4.170 -0.001 0.000 0.258 125 I C 2.401 178.736 176.117 0.363 0.000 1.189 125 I CA 1.595 63.181 61.300 0.477 0.000 1.462 125 I CB -0.100 38.067 38.000 0.279 0.000 1.092 125 I HN 0.901 nan 8.210 nan 0.000 0.442 126 K N 0.311 120.859 120.400 0.246 0.000 2.281 126 K HA -0.192 4.127 4.320 -0.001 0.000 0.203 126 K C 1.216 177.904 176.600 0.148 0.000 1.046 126 K CA 1.503 57.886 56.287 0.160 0.000 0.938 126 K CB -0.411 32.160 32.500 0.119 0.000 0.737 126 K HN 0.439 nan 8.250 nan 0.000 0.458 127 E N -0.383 119.925 120.200 0.179 0.000 2.502 127 E HA -0.066 4.284 4.350 -0.001 0.000 0.194 127 E C -0.008 176.498 176.600 -0.158 0.000 1.062 127 E CA 0.335 56.731 56.400 -0.008 0.000 0.867 127 E CB 0.014 29.669 29.700 -0.074 0.000 0.888 127 E HN 0.504 nan 8.360 nan 0.000 0.510 128 W N 1.385 122.780 121.300 0.158 0.000 2.653 128 W HA 0.180 4.840 4.660 -0.001 0.000 0.391 128 W C 0.213 176.793 176.519 0.101 0.000 0.962 128 W CA -0.590 56.883 57.345 0.213 0.000 1.900 128 W CB 0.774 30.427 29.460 0.321 0.000 1.176 128 W HN -0.199 nan 8.180 nan 0.000 0.582 129 E N 1.268 121.549 120.200 0.136 0.000 2.418 129 E HA 0.021 4.371 4.350 -0.001 0.000 0.261 129 E C 0.414 176.820 176.600 -0.323 0.000 1.070 129 E CA -0.281 56.074 56.400 -0.074 0.000 0.931 129 E CB 0.586 30.250 29.700 -0.060 0.000 0.954 129 E HN 0.068 nan 8.360 nan 0.000 0.439 130 R N 0.172 120.284 120.500 -0.646 0.000 2.537 130 R HA 0.028 4.367 4.340 -0.001 0.000 0.281 130 R C 1.028 177.114 176.300 -0.358 0.000 0.988 130 R CA 1.378 56.903 56.100 -0.958 0.000 1.077 130 R CB -0.192 29.709 30.300 -0.665 0.000 0.932 130 R HN 0.768 nan 8.270 nan 0.000 0.409 131 G N 2.222 110.926 108.800 -0.160 0.000 2.234 131 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.235 131 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.235 131 G C 0.038 174.958 174.900 0.034 0.000 0.997 131 G CA 0.225 45.319 45.100 -0.009 0.000 0.623 131 G HN 0.879 nan 8.290 nan 0.000 0.514 132 S N -0.156 115.562 115.700 0.031 0.000 2.600 132 S HA 0.427 4.897 4.470 -0.001 0.000 0.265 132 S C 1.289 175.921 174.600 0.054 0.000 1.325 132 S CA 0.626 58.847 58.200 0.034 0.000 1.002 132 S CB 1.092 64.292 63.200 0.001 0.000 0.921 132 S HN 0.564 nan 8.310 nan 0.000 0.554 133 H N 1.523 120.559 119.070 -0.056 0.000 2.289 133 H HA -0.097 4.459 4.556 -0.001 0.000 0.296 133 H C 1.568 176.827 175.328 -0.115 0.000 1.091 133 H CA 2.386 58.391 56.048 -0.072 0.000 1.274 133 H CB -0.235 29.471 29.762 -0.093 0.000 1.364 133 H HN 0.664 nan 8.280 nan 0.000 0.490 134 L N -0.384 120.587 121.223 -0.420 0.000 2.093 134 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 134 L C 2.693 179.336 176.870 -0.379 0.000 1.085 134 L CA 1.206 55.634 54.840 -0.687 0.000 0.755 134 L CB -0.625 40.669 42.059 -1.277 0.000 0.904 134 L HN 0.274 nan 8.230 nan 0.000 0.435 135 Y N 1.012 121.182 120.300 -0.216 0.000 2.163 135 Y HA -0.217 4.332 4.550 -0.000 0.000 0.288 135 Y C 2.602 178.514 175.900 0.020 0.000 1.136 135 Y CA 1.524 59.676 58.100 0.086 0.000 1.147 135 Y CB 0.096 38.619 38.460 0.105 0.000 0.987 135 Y HN 0.096 nan 8.280 nan 0.000 0.509 136 E N 0.377 120.639 120.200 0.103 0.000 2.150 136 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 136 E C 2.237 178.768 176.600 -0.115 0.000 0.985 136 E CA 0.981 57.390 56.400 0.014 0.000 0.814 136 E CB -0.371 29.369 29.700 0.066 0.000 0.752 136 E HN 0.518 nan 8.360 nan 0.000 0.466 137 R N 0.555 120.932 120.500 -0.204 0.000 2.081 137 R HA -0.069 4.271 4.340 -0.001 0.000 0.235 137 R C 2.421 178.652 176.300 -0.114 0.000 1.131 137 R CA 1.483 57.461 56.100 -0.203 0.000 0.960 137 R CB -0.212 29.887 30.300 -0.334 0.000 0.856 137 R HN 0.136 nan 8.270 nan 0.000 0.436 138 M N 0.159 119.717 119.600 -0.071 0.000 2.086 138 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 138 M C 1.872 178.100 176.300 -0.121 0.000 1.067 138 M CA 1.709 56.999 55.300 -0.017 0.000 1.116 138 M CB 0.057 32.727 32.600 0.117 0.000 1.348 138 M HN 0.097 nan 8.290 nan 0.000 0.407 139 V N 0.776 120.548 119.914 -0.237 0.000 2.295 139 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 139 V C 2.380 178.406 176.094 -0.114 0.000 1.049 139 V CA 2.300 64.475 62.300 -0.209 0.000 1.024 139 V CB -0.929 30.738 31.823 -0.260 0.000 0.648 139 V HN 0.551 nan 8.190 nan 0.000 0.447 140 K N 0.012 120.354 120.400 -0.097 0.000 2.063 140 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 140 K C 2.383 178.939 176.600 -0.074 0.000 1.048 140 K CA 1.635 57.880 56.287 -0.071 0.000 0.928 140 K CB -0.125 32.337 32.500 -0.063 0.000 0.713 140 K HN 0.335 nan 8.250 nan 0.000 0.442 141 R N -0.393 120.058 120.500 -0.083 0.000 2.115 141 R HA -0.050 4.289 4.340 -0.001 0.000 0.230 141 R C 2.275 178.529 176.300 -0.077 0.000 1.111 141 R CA 1.704 57.748 56.100 -0.093 0.000 0.976 141 R CB -0.218 30.027 30.300 -0.091 0.000 0.870 141 R HN 0.241 nan 8.270 nan 0.000 0.445 142 T N 0.915 115.433 114.554 -0.059 0.000 2.777 142 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 142 T C 1.520 176.203 174.700 -0.028 0.000 1.040 142 T CA 1.010 63.088 62.100 -0.037 0.000 1.141 142 T CB -0.030 68.806 68.868 -0.053 0.000 0.868 142 T HN 0.221 nan 8.240 nan 0.000 0.444 143 E N 1.188 121.363 120.200 -0.042 0.000 2.077 143 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 143 E C 2.389 178.979 176.600 -0.016 0.000 0.989 143 E CA 0.862 57.244 56.400 -0.029 0.000 0.800 143 E CB -0.184 29.494 29.700 -0.035 0.000 0.746 143 E HN 0.512 nan 8.360 nan 0.000 0.452 144 E N 0.817 120.996 120.200 -0.035 0.000 2.085 144 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 144 E C 2.203 178.802 176.600 -0.001 0.000 0.994 144 E CA 1.353 57.729 56.400 -0.040 0.000 0.801 144 E CB -0.368 29.276 29.700 -0.093 0.000 0.743 144 E HN 0.250 nan 8.360 nan 0.000 0.453 145 S N 1.536 117.240 115.700 0.008 0.000 2.400 145 S HA -0.201 4.268 4.470 -0.001 0.000 0.232 145 S C 1.845 176.614 174.600 0.281 0.000 1.025 145 S CA 1.378 59.691 58.200 0.188 0.000 0.993 145 S CB -0.424 62.896 63.200 0.201 0.000 0.808 145 S HN 0.355 nan 8.310 nan 0.000 0.478 146 R N 0.486 121.063 120.500 0.127 0.000 2.388 146 R HA 0.374 4.713 4.340 -0.001 0.000 0.247 146 R C 1.526 177.866 176.300 0.068 0.000 0.931 146 R CA -0.281 55.871 56.100 0.088 0.000 1.082 146 R CB -0.195 30.124 30.300 0.031 0.000 1.135 146 R HN 0.254 nan 8.270 nan 0.000 0.525 147 K N 0.227 120.676 120.400 0.080 0.000 2.211 147 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 147 K C 0.864 177.496 176.600 0.053 0.000 1.047 147 K CA 1.346 57.666 56.287 0.054 0.000 0.935 147 K CB -0.006 32.524 32.500 0.050 0.000 0.728 147 K HN 0.265 nan 8.250 nan 0.000 0.452 148 C N -0.388 118.957 119.300 0.075 0.000 2.791 148 C HA 0.221 4.680 4.460 -0.001 0.000 0.270 148 C C 1.407 176.409 174.990 0.020 0.000 1.257 148 C CA 0.330 59.378 59.018 0.050 0.000 1.699 148 C CB -0.301 27.478 27.740 0.065 0.000 1.904 148 C HN 0.769 nan 8.230 nan 0.000 0.603 149 G N 0.025 108.835 108.800 0.017 0.000 2.192 149 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.193 149 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.193 149 G C 0.385 175.275 174.900 -0.016 0.000 0.999 149 G CA -0.140 44.959 45.100 -0.002 0.000 0.659 149 G HN 0.734 nan 8.290 nan 0.000 0.503 150 G N 0.025 108.814 108.800 -0.019 0.000 2.491 150 G HA2 0.428 4.388 3.960 -0.001 0.000 0.238 150 G HA3 0.428 4.388 3.960 -0.001 0.000 0.238 150 G C -0.071 174.801 174.900 -0.046 0.000 1.277 150 G CA 0.523 45.594 45.100 -0.048 0.000 0.851 150 G HN 0.498 nan 8.290 nan 0.000 0.573 151 E N 0.353 120.510 120.200 -0.071 0.000 2.249 151 E HA 0.238 4.588 4.350 -0.001 0.000 0.280 151 E C 0.106 176.626 176.600 -0.134 0.000 1.016 151 E CA -0.855 55.496 56.400 -0.082 0.000 0.830 151 E CB 0.688 30.344 29.700 -0.073 0.000 1.081 151 E HN 0.151 nan 8.360 nan 0.000 0.395 152 I N 5.423 125.918 120.570 -0.125 0.000 2.363 152 I HA 0.026 4.195 4.170 -0.001 0.000 0.292 152 I C 0.969 176.946 176.117 -0.233 0.000 1.075 152 I CA 0.061 61.254 61.300 -0.178 0.000 1.333 152 I CB 0.616 38.545 38.000 -0.118 0.000 1.415 152 I HN 0.533 nan 8.210 nan 0.000 0.502 153 K N 4.575 124.718 120.400 -0.429 0.000 2.211 153 K HA 0.356 4.676 4.320 -0.001 0.000 0.201 153 K C 0.500 176.977 176.600 -0.206 0.000 1.052 153 K CA 0.421 56.497 56.287 -0.351 0.000 0.973 153 K CB 0.485 32.589 32.500 -0.660 0.000 0.766 153 K HN 0.730 nan 8.250 nan 0.000 0.466 154 A N -0.095 122.555 122.820 -0.282 0.000 2.583 154 A HA 0.468 4.788 4.320 -0.001 0.000 0.292 154 A C -1.460 176.098 177.584 -0.043 0.000 1.045 154 A CA -0.723 51.260 52.037 -0.089 0.000 0.672 154 A CB 1.108 20.185 19.000 0.128 0.000 1.283 154 A HN -0.153 nan 8.150 nan 0.000 0.419 155 V N 1.901 121.797 119.914 -0.029 0.000 2.394 155 V HA 0.471 4.591 4.120 -0.001 0.000 0.282 155 V C -0.257 175.861 176.094 0.039 0.000 1.031 155 V CA -0.326 61.980 62.300 0.010 0.000 0.881 155 V CB 1.200 33.020 31.823 -0.005 0.000 0.982 155 V HN 0.658 nan 8.190 nan 0.000 0.451 156 L N 5.014 126.251 121.223 0.024 0.000 2.282 156 L HA 0.530 4.869 4.340 -0.001 0.000 0.288 156 L C -0.639 176.308 176.870 0.129 0.000 1.033 156 L CA -0.208 54.633 54.840 0.002 0.000 0.807 156 L CB 1.309 43.248 42.059 -0.199 0.000 1.209 156 L HN 0.688 nan 8.230 nan 0.000 0.423 157 W N 5.261 126.529 121.300 -0.054 0.000 2.781 157 W HA 0.323 4.983 4.660 -0.000 0.000 0.333 157 W C -2.222 174.323 176.519 0.043 0.000 1.047 157 W CA -0.587 56.728 57.345 -0.049 0.000 1.236 157 W CB 1.929 31.345 29.460 -0.073 0.000 1.394 157 W HN 0.404 nan 8.180 nan 0.000 0.466 158 Y N 7.311 127.240 120.300 -0.618 0.000 2.333 158 Y HA 0.374 4.924 4.550 -0.001 0.000 0.324 158 Y C -1.271 174.200 175.900 -0.716 0.000 1.033 158 Y CA -0.756 57.059 58.100 -0.475 0.000 1.224 158 Y CB 0.911 39.215 38.460 -0.259 0.000 1.120 158 Y HN 0.556 nan 8.280 nan 0.000 0.457 159 Q N 2.953 122.551 119.800 -0.337 0.000 2.578 159 Q HA 0.573 4.912 4.340 -0.001 0.000 0.284 159 Q C -0.519 175.466 176.000 -0.026 0.000 0.960 159 Q CA 0.295 55.867 55.803 -0.386 0.000 0.809 159 Q CB 1.812 30.006 28.738 -0.908 0.000 1.462 159 Q HN 0.935 nan 8.270 nan 0.000 0.392 160 G N 1.887 110.680 108.800 -0.013 0.000 2.977 160 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.211 160 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.211 160 G C 0.293 175.155 174.900 -0.063 0.000 0.994 160 G CA 0.432 45.493 45.100 -0.064 0.000 0.795 160 G HN 0.519 nan 8.290 nan 0.000 0.518 161 E N 1.370 121.538 120.200 -0.052 0.000 2.160 161 E HA -0.001 4.349 4.350 -0.001 0.000 0.195 161 E C 2.296 178.891 176.600 -0.008 0.000 0.991 161 E CA 1.563 57.933 56.400 -0.049 0.000 0.810 161 E CB -0.093 29.552 29.700 -0.091 0.000 0.742 161 E HN 0.385 nan 8.360 nan 0.000 0.466 162 S N 0.257 115.976 115.700 0.031 0.000 2.562 162 S HA -0.017 4.453 4.470 -0.001 0.000 0.221 162 S C 0.699 175.364 174.600 0.108 0.000 0.975 162 S CA 0.310 58.553 58.200 0.071 0.000 0.918 162 S CB 0.134 63.392 63.200 0.097 0.000 0.772 162 S HN 0.244 nan 8.310 nan 0.000 0.531 163 D N 1.074 121.542 120.400 0.113 0.000 2.349 163 D HA 0.066 4.705 4.640 -0.001 0.000 0.214 163 D C 1.643 178.013 176.300 0.117 0.000 1.063 163 D CA 0.347 54.439 54.000 0.153 0.000 0.847 163 D CB 0.700 41.657 40.800 0.263 0.000 0.933 163 D HN 0.416 nan 8.370 nan 0.000 0.513 164 V N -1.772 118.194 119.914 0.087 0.000 3.506 164 V HA -0.000 4.119 4.120 -0.001 0.000 0.263 164 V C 1.966 178.179 176.094 0.199 0.000 1.203 164 V CA 0.205 62.581 62.300 0.126 0.000 1.133 164 V CB -0.258 31.598 31.823 0.056 0.000 0.802 164 V HN 0.026 nan 8.190 nan 0.000 0.459 165 L N 0.723 122.035 121.223 0.148 0.000 2.109 165 L HA 0.185 4.524 4.340 -0.001 0.000 0.207 165 L C 0.946 177.943 176.870 0.212 0.000 1.086 165 L CA 1.597 56.520 54.840 0.139 0.000 0.760 165 L CB -1.000 41.112 42.059 0.089 0.000 0.910 165 L HN 0.510 nan 8.230 nan 0.000 0.437 166 D N -0.523 119.996 120.400 0.197 0.000 2.391 166 D HA 0.131 4.770 4.640 -0.001 0.000 0.245 166 D C 1.034 177.381 176.300 0.077 0.000 1.069 166 D CA -0.304 53.793 54.000 0.161 0.000 0.831 166 D CB 1.970 42.843 40.800 0.122 0.000 1.204 166 D HN 0.010 nan 8.370 nan 0.000 0.503 167 I N 3.788 124.298 120.570 -0.101 0.000 2.315 167 I HA -0.282 3.887 4.170 -0.001 0.000 0.251 167 I C 1.900 177.908 176.117 -0.182 0.000 1.125 167 I CA 1.163 62.149 61.300 -0.523 0.000 1.392 167 I CB -0.008 37.566 38.000 -0.711 0.000 1.065 167 I HN 0.576 nan 8.210 nan 0.000 0.424 168 H N 0.610 119.613 119.070 -0.111 0.000 2.389 168 H HA -0.166 4.389 4.556 -0.001 0.000 0.299 168 H C 1.567 176.889 175.328 -0.011 0.000 1.081 168 H CA 1.848 57.864 56.048 -0.053 0.000 1.345 168 H CB 0.122 29.870 29.762 -0.022 0.000 1.393 168 H HN 0.402 nan 8.280 nan 0.000 0.520 169 D N 0.528 120.996 120.400 0.113 0.000 2.117 169 D HA -0.080 4.560 4.640 -0.001 0.000 0.198 169 D C 2.237 178.594 176.300 0.094 0.000 0.982 169 D CA 1.172 55.239 54.000 0.111 0.000 0.828 169 D CB -0.405 40.494 40.800 0.164 0.000 0.967 169 D HN 0.445 nan 8.370 nan 0.000 0.464 170 A N 1.032 123.881 122.820 0.049 0.000 1.930 170 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 170 A C 1.980 179.581 177.584 0.028 0.000 1.175 170 A CA 1.227 53.298 52.037 0.056 0.000 0.627 170 A CB -0.451 18.567 19.000 0.031 0.000 0.815 170 A HN 0.183 nan 8.150 nan 0.000 0.443 171 E N 0.133 120.293 120.200 -0.067 0.000 2.347 171 E HA -0.073 4.276 4.350 -0.001 0.000 0.196 171 E C 1.711 178.267 176.600 -0.074 0.000 1.008 171 E CA 0.978 57.332 56.400 -0.077 0.000 0.852 171 E CB -0.042 29.583 29.700 -0.125 0.000 0.783 171 E HN 0.762 nan 8.360 nan 0.000 0.505 172 S N -0.903 114.743 115.700 -0.089 0.000 2.540 172 S HA 0.006 4.475 4.470 -0.001 0.000 0.218 172 S C 1.524 176.110 174.600 -0.022 0.000 0.977 172 S CA -0.509 57.630 58.200 -0.103 0.000 0.918 172 S CB -0.129 62.943 63.200 -0.214 0.000 0.806 172 S HN 0.274 nan 8.310 nan 0.000 0.496 173 Y N 3.079 123.362 120.300 -0.029 0.000 2.128 173 Y HA -0.000 4.549 4.550 -0.001 0.000 0.284 173 Y C 2.392 178.300 175.900 0.012 0.000 1.154 173 Y CA 1.705 59.815 58.100 0.017 0.000 1.149 173 Y CB -0.912 37.575 38.460 0.044 0.000 0.976 173 Y HN 0.358 nan 8.280 nan 0.000 0.505 174 G N -0.091 108.769 108.800 0.100 0.000 2.418 174 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.217 174 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.217 174 G C 1.661 176.517 174.900 -0.072 0.000 1.158 174 G CA 0.892 46.014 45.100 0.035 0.000 0.771 174 G HN 0.496 nan 8.290 nan 0.000 0.545 175 N N 0.944 119.600 118.700 -0.073 0.000 2.104 175 N HA -0.154 4.586 4.740 -0.001 0.000 0.190 175 N C 1.888 177.317 175.510 -0.135 0.000 1.024 175 N CA 1.405 54.402 53.050 -0.089 0.000 0.853 175 N CB -0.165 38.277 38.487 -0.075 0.000 1.008 175 N HN 0.149 nan 8.380 nan 0.000 0.424 176 N N 0.812 119.399 118.700 -0.189 0.000 2.188 176 N HA -0.139 4.601 4.740 -0.001 0.000 0.184 176 N C 1.715 177.052 175.510 -0.289 0.000 1.018 176 N CA 0.806 53.724 53.050 -0.219 0.000 0.858 176 N CB -0.417 37.929 38.487 -0.235 0.000 0.989 176 N HN 0.329 nan 8.380 nan 0.000 0.426 177 M N 1.233 120.588 119.600 -0.408 0.000 2.132 177 M HA -0.098 4.382 4.480 -0.001 0.000 0.263 177 M C 1.531 177.690 176.300 -0.236 0.000 1.065 177 M CA 1.484 56.557 55.300 -0.378 0.000 1.122 177 M CB -0.493 31.909 32.600 -0.330 0.000 1.365 177 M HN -0.013 nan 8.290 nan 0.000 0.411 178 D N -0.513 119.789 120.400 -0.162 0.000 2.123 178 D HA -0.247 4.393 4.640 -0.001 0.000 0.196 178 D C 2.148 178.382 176.300 -0.111 0.000 0.992 178 D CA 1.721 55.655 54.000 -0.110 0.000 0.833 178 D CB -0.161 40.593 40.800 -0.076 0.000 0.954 178 D HN 0.425 nan 8.370 nan 0.000 0.455 179 R N -0.603 119.824 120.500 -0.121 0.000 2.081 179 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 179 R C 2.323 178.555 176.300 -0.112 0.000 1.131 179 R CA 1.120 57.155 56.100 -0.108 0.000 0.960 179 R CB -0.465 29.769 30.300 -0.110 0.000 0.856 179 R HN 0.293 nan 8.270 nan 0.000 0.436 180 L N 0.957 122.087 121.223 -0.154 0.000 2.042 180 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 180 L C 1.946 178.749 176.870 -0.111 0.000 1.076 180 L CA 1.754 56.508 54.840 -0.144 0.000 0.749 180 L CB -0.286 41.582 42.059 -0.318 0.000 0.893 180 L HN 0.269 nan 8.230 nan 0.000 0.432 181 I N -0.839 119.635 120.570 -0.160 0.000 2.252 181 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 181 I C 2.440 178.529 176.117 -0.047 0.000 1.102 181 I CA 1.196 62.422 61.300 -0.122 0.000 1.385 181 I CB -0.328 37.596 38.000 -0.126 0.000 1.064 181 I HN 0.236 nan 8.210 nan 0.000 0.414 182 K N 0.631 121.008 120.400 -0.038 0.000 2.063 182 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 182 K C 1.950 178.580 176.600 0.050 0.000 1.048 182 K CA 1.505 57.790 56.287 -0.002 0.000 0.928 182 K CB -0.183 32.301 32.500 -0.026 0.000 0.713 182 K HN 0.257 nan 8.250 nan 0.000 0.442 183 N N 1.015 119.744 118.700 0.049 0.000 2.058 183 N HA -0.131 4.609 4.740 -0.001 0.000 0.191 183 N C 1.875 177.539 175.510 0.256 0.000 1.037 183 N CA 1.101 54.230 53.050 0.132 0.000 0.848 183 N CB -0.373 38.133 38.487 0.032 0.000 1.021 183 N HN 0.090 nan 8.380 nan 0.000 0.422 184 L N 0.885 122.237 121.223 0.214 0.000 1.989 184 L HA -0.163 4.177 4.340 -0.001 0.000 0.211 184 L C 2.493 179.391 176.870 0.045 0.000 1.071 184 L CA 1.320 56.220 54.840 0.099 0.000 0.749 184 L CB -0.317 41.737 42.059 -0.008 0.000 0.890 184 L HN 0.150 nan 8.230 nan 0.000 0.431 185 R N -1.272 119.249 120.500 0.035 0.000 2.091 185 R HA -0.226 4.114 4.340 -0.001 0.000 0.238 185 R C 2.313 178.630 176.300 0.029 0.000 1.136 185 R CA 1.700 57.809 56.100 0.015 0.000 0.959 185 R CB -0.546 29.762 30.300 0.013 0.000 0.856 185 R HN 0.424 nan 8.270 nan 0.000 0.437 186 H N 0.884 119.961 119.070 0.013 0.000 2.299 186 H HA -0.081 4.475 4.556 -0.000 0.000 0.302 186 H C 1.432 176.776 175.328 0.026 0.000 1.078 186 H CA 1.863 57.920 56.048 0.016 0.000 1.323 186 H CB -0.059 29.713 29.762 0.017 0.000 1.381 186 H HN 0.067 nan 8.280 nan 0.000 0.498 187 D N 0.003 120.378 120.400 -0.042 0.000 2.178 187 D HA -0.081 4.558 4.640 -0.001 0.000 0.202 187 D C 1.913 178.148 176.300 -0.109 0.000 0.974 187 D CA 0.875 54.839 54.000 -0.061 0.000 0.841 187 D CB 0.047 40.938 40.800 0.152 0.000 0.953 187 D HN 0.435 nan 8.370 nan 0.000 0.478 188 L N -0.009 121.161 121.223 -0.088 0.000 2.558 188 L HA 0.056 4.396 4.340 -0.001 0.000 0.225 188 L C 0.370 177.183 176.870 -0.096 0.000 1.128 188 L CA -0.169 54.621 54.840 -0.083 0.000 0.868 188 L CB -0.330 41.688 42.059 -0.068 0.000 1.006 188 L HN -0.057 nan 8.230 nan 0.000 0.454 189 N N 1.354 119.972 118.700 -0.136 0.000 2.714 189 N HA -0.226 4.514 4.740 -0.001 0.000 0.253 189 N C -0.797 174.673 175.510 -0.067 0.000 1.024 189 N CA 0.604 53.585 53.050 -0.115 0.000 0.726 189 N CB -1.130 37.293 38.487 -0.108 0.000 0.908 189 N HN 0.319 nan 8.380 nan 0.000 0.542 190 L N 0.700 121.889 121.223 -0.056 0.000 2.470 190 L HA 0.333 4.672 4.340 -0.001 0.000 0.253 190 L C -1.352 175.500 176.870 -0.031 0.000 1.163 190 L CA -1.439 53.374 54.840 -0.044 0.000 0.932 190 L CB 1.513 43.539 42.059 -0.054 0.000 1.213 190 L HN 0.009 nan 8.230 nan 0.000 0.485 191 P HA -0.063 nan 4.420 nan 0.000 0.225 191 P C 0.908 178.205 177.300 -0.005 0.000 1.148 191 P CA 0.878 63.977 63.100 -0.001 0.000 0.779 191 P CB 0.493 32.197 31.700 0.007 0.000 0.780 192 S N -0.799 114.893 115.700 -0.014 0.000 2.568 192 S HA 0.149 4.619 4.470 -0.001 0.000 0.232 192 S C 0.505 175.074 174.600 -0.053 0.000 0.975 192 S CA -0.504 57.688 58.200 -0.013 0.000 0.949 192 S CB -0.516 62.686 63.200 0.003 0.000 0.829 192 S HN 0.021 nan 8.310 nan 0.000 0.479 193 L N 4.231 125.412 121.223 -0.070 0.000 2.615 193 L HA 0.226 4.565 4.340 -0.001 0.000 0.271 193 L C -2.811 173.953 176.870 -0.177 0.000 1.183 193 L CA -1.560 53.212 54.840 -0.114 0.000 0.933 193 L CB -0.248 41.756 42.059 -0.092 0.000 1.199 193 L HN -0.101 nan 8.230 nan 0.000 0.487 194 P HA 0.150 nan 4.420 nan 0.000 0.267 194 P C -0.962 176.164 177.300 -0.291 0.000 1.205 194 P CA 0.186 62.933 63.100 -0.589 0.000 0.765 194 P CB 0.458 31.338 31.700 -1.366 0.000 0.828 195 I N 4.690 125.170 120.570 -0.150 0.000 2.406 195 I HA 0.389 4.558 4.170 -0.001 0.000 0.290 195 I C 0.185 176.354 176.117 0.087 0.000 0.999 195 I CA -0.623 60.660 61.300 -0.029 0.000 1.124 195 I CB 1.363 39.342 38.000 -0.034 0.000 1.289 195 I HN 0.251 nan 8.210 nan 0.000 0.441 196 I N 6.200 126.845 120.570 0.126 0.000 2.382 196 I HA 0.266 4.436 4.170 -0.001 0.000 0.285 196 I C 0.141 176.351 176.117 0.155 0.000 1.007 196 I CA -0.528 60.882 61.300 0.182 0.000 1.142 196 I CB 1.404 39.539 38.000 0.225 0.000 1.289 196 I HN 0.610 nan 8.210 nan 0.000 0.453 197 Q N 5.409 125.305 119.800 0.160 0.000 2.195 197 Q HA 0.796 5.135 4.340 -0.001 0.000 0.250 197 Q C -1.262 174.790 176.000 0.087 0.000 0.988 197 Q CA -0.962 54.967 55.803 0.210 0.000 0.911 197 Q CB 2.526 31.436 28.738 0.286 0.000 1.258 197 Q HN 0.349 nan 8.270 nan 0.000 0.475 198 V N 0.866 120.795 119.914 0.025 0.000 2.444 198 V HA 0.560 4.679 4.120 -0.001 0.000 0.294 198 V C -0.408 175.601 176.094 -0.142 0.000 1.022 198 V CA -0.857 61.320 62.300 -0.205 0.000 0.850 198 V CB 1.257 32.660 31.823 -0.700 0.000 0.992 198 V HN 0.909 nan 8.190 nan 0.000 0.426 199 A N 6.504 129.258 122.820 -0.109 0.000 2.451 199 A HA 0.577 4.896 4.320 -0.001 0.000 0.266 199 A C 0.254 177.780 177.584 -0.097 0.000 1.119 199 A CA -0.259 51.739 52.037 -0.065 0.000 0.786 199 A CB -0.181 18.797 19.000 -0.036 0.000 1.061 199 A HN 0.961 nan 8.150 nan 0.000 0.503 200 I N 0.207 120.753 120.570 -0.040 0.000 2.836 200 I HA 0.424 4.594 4.170 -0.001 0.000 0.285 200 I C 0.970 177.099 176.117 0.019 0.000 1.174 200 I CA 0.126 61.452 61.300 0.043 0.000 1.405 200 I CB 1.067 39.103 38.000 0.060 0.000 1.385 200 I HN 0.511 nan 8.210 nan 0.000 0.594 201 A N 3.859 126.720 122.820 0.068 0.000 2.220 201 A HA 0.329 4.649 4.320 -0.001 0.000 0.211 201 A C 0.874 178.466 177.584 0.014 0.000 1.176 201 A CA 0.707 52.765 52.037 0.034 0.000 0.834 201 A CB -0.356 18.682 19.000 0.063 0.000 0.868 201 A HN 0.953 nan 8.150 nan 0.000 0.488 202 S N -4.433 111.270 115.700 0.006 0.000 2.615 202 S HA 0.640 5.110 4.470 -0.001 0.000 0.269 202 S C 0.274 174.842 174.600 -0.054 0.000 1.161 202 S CA 0.280 58.459 58.200 -0.035 0.000 0.817 202 S CB 1.109 64.271 63.200 -0.063 0.000 1.131 202 S HN 1.646 nan 8.310 nan 0.000 0.467 203 G N -0.592 108.166 108.800 -0.070 0.000 2.813 203 G HA2 0.438 4.398 3.960 -0.001 0.000 0.194 203 G HA3 0.438 4.398 3.960 -0.001 0.000 0.194 203 G C 1.401 176.268 174.900 -0.055 0.000 1.010 203 G CA 0.796 45.855 45.100 -0.069 0.000 0.771 203 G HN 2.513 nan 8.290 nan 0.000 0.485 204 G N -0.067 108.700 108.800 -0.054 0.000 2.569 204 G HA2 0.356 4.316 3.960 -0.001 0.000 0.259 204 G HA3 0.356 4.316 3.960 -0.001 0.000 0.259 204 G C 1.751 176.604 174.900 -0.078 0.000 1.263 204 G CA 1.608 46.670 45.100 -0.064 0.000 0.928 204 G HN 2.478 nan 8.290 nan 0.000 0.572 205 G N -1.333 107.391 108.800 -0.127 0.000 2.652 205 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.318 205 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.318 205 G C 0.617 175.341 174.900 -0.293 0.000 1.295 205 G CA 1.504 46.472 45.100 -0.221 0.000 0.999 205 G HN 1.820 nan 8.290 nan 0.000 0.548 206 Y N 1.002 121.301 120.300 -0.002 0.000 2.881 206 Y HA 0.478 5.027 4.550 -0.000 0.000 0.369 206 Y C 2.121 178.009 175.900 -0.019 0.000 1.066 206 Y CA 0.294 58.392 58.100 -0.002 0.000 1.616 206 Y CB -0.245 38.221 38.460 0.011 0.000 1.436 206 Y HN 0.519 nan 8.280 nan 0.000 0.505 207 I N -0.270 120.327 120.570 0.043 0.000 2.194 207 I HA -0.369 3.801 4.170 -0.001 0.000 0.246 207 I C 1.543 177.669 176.117 0.015 0.000 1.093 207 I CA 1.775 63.079 61.300 0.007 0.000 1.355 207 I CB 0.212 38.200 38.000 -0.021 0.000 1.046 207 I HN 0.254 nan 8.210 nan 0.000 0.413 208 D N 1.021 121.440 120.400 0.031 0.000 2.123 208 D HA -0.210 4.429 4.640 -0.001 0.000 0.196 208 D C 2.178 178.507 176.300 0.048 0.000 0.992 208 D CA 1.358 55.378 54.000 0.034 0.000 0.833 208 D CB -0.165 40.657 40.800 0.037 0.000 0.954 208 D HN 0.440 nan 8.370 nan 0.000 0.455 209 K N 0.202 120.654 120.400 0.087 0.000 2.057 209 K HA -0.051 4.269 4.320 -0.001 0.000 0.206 209 K C 2.197 178.821 176.600 0.040 0.000 1.050 209 K CA 0.523 56.854 56.287 0.073 0.000 0.935 209 K CB -0.013 32.540 32.500 0.088 0.000 0.715 209 K HN -0.008 nan 8.250 nan 0.000 0.439 210 V N 1.385 121.300 119.914 0.001 0.000 2.307 210 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 210 V C 2.200 178.237 176.094 -0.096 0.000 1.045 210 V CA 1.654 63.882 62.300 -0.121 0.000 1.024 210 V CB -0.468 31.194 31.823 -0.269 0.000 0.651 210 V HN 0.268 nan 8.190 nan 0.000 0.449 211 R N -0.145 120.323 120.500 -0.054 0.000 2.096 211 R HA -0.216 4.124 4.340 -0.001 0.000 0.235 211 R C 2.400 178.705 176.300 0.009 0.000 1.127 211 R CA 1.790 57.874 56.100 -0.026 0.000 0.968 211 R CB -0.337 29.952 30.300 -0.017 0.000 0.861 211 R HN 0.679 nan 8.270 nan 0.000 0.440 212 E N 0.720 120.933 120.200 0.021 0.000 2.077 212 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 212 E C 1.925 178.556 176.600 0.052 0.000 0.989 212 E CA 1.232 57.652 56.400 0.033 0.000 0.800 212 E CB -0.041 29.679 29.700 0.035 0.000 0.746 212 E HN 0.365 nan 8.360 nan 0.000 0.452 213 A N 0.756 123.621 122.820 0.075 0.000 1.902 213 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 213 A C 2.098 179.771 177.584 0.148 0.000 1.181 213 A CA 1.760 53.875 52.037 0.130 0.000 0.623 213 A CB -0.533 18.609 19.000 0.237 0.000 0.818 213 A HN 0.362 nan 8.150 nan 0.000 0.443 214 Q N -0.588 119.294 119.800 0.138 0.000 2.049 214 Q HA -0.007 4.333 4.340 -0.001 0.000 0.198 214 Q C 2.087 178.143 176.000 0.093 0.000 0.971 214 Q CA 1.356 57.248 55.803 0.148 0.000 0.833 214 Q CB -0.272 28.531 28.738 0.108 0.000 0.896 214 Q HN 0.653 nan 8.270 nan 0.000 0.434 215 L N -0.415 120.843 121.223 0.059 0.000 2.141 215 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 215 L C 2.086 178.982 176.870 0.042 0.000 1.094 215 L CA 0.990 55.855 54.840 0.042 0.000 0.763 215 L CB -0.310 41.764 42.059 0.026 0.000 0.908 215 L HN 0.298 nan 8.230 nan 0.000 0.437 216 G N -0.712 108.116 108.800 0.047 0.000 3.042 216 G HA2 0.052 4.012 3.960 -0.001 0.000 0.212 216 G HA3 0.052 4.012 3.960 -0.001 0.000 0.212 216 G C 0.370 175.295 174.900 0.041 0.000 1.166 216 G CA -0.328 44.795 45.100 0.039 0.000 0.767 216 G HN 0.052 nan 8.290 nan 0.000 0.546 217 L N 1.625 122.880 121.223 0.052 0.000 2.369 217 L HA 0.372 4.711 4.340 -0.001 0.000 0.279 217 L C -0.562 176.330 176.870 0.037 0.000 1.108 217 L CA -0.396 54.470 54.840 0.044 0.000 0.852 217 L CB 0.484 42.574 42.059 0.053 0.000 1.169 217 L HN -0.210 nan 8.230 nan 0.000 0.452 218 K N 7.501 127.917 120.400 0.027 0.000 2.334 218 K HA 0.550 4.870 4.320 -0.001 0.000 0.265 218 K C -1.135 175.479 176.600 0.024 0.000 1.039 218 K CA -0.159 56.144 56.287 0.027 0.000 0.920 218 K CB 1.163 33.675 32.500 0.021 0.000 1.160 218 K HN 0.590 nan 8.250 nan 0.000 0.451 219 L N 0.278 121.521 121.223 0.032 0.000 2.424 219 L HA 0.323 4.663 4.340 -0.001 0.000 0.258 219 L C 0.264 177.164 176.870 0.049 0.000 0.995 219 L CA -1.004 53.854 54.840 0.030 0.000 0.821 219 L CB 2.170 44.240 42.059 0.018 0.000 1.383 219 L HN 0.412 nan 8.230 nan 0.000 0.410 220 S N 1.455 117.182 115.700 0.046 0.000 2.563 220 S HA 0.024 4.493 4.470 -0.001 0.000 0.294 220 S C 0.717 175.378 174.600 0.102 0.000 1.279 220 S CA 0.301 58.541 58.200 0.067 0.000 1.069 220 S CB -0.259 62.972 63.200 0.052 0.000 0.828 220 S HN 0.784 nan 8.310 nan 0.000 0.497 221 N N 1.235 120.044 118.700 0.181 0.000 2.714 221 N HA -0.146 4.594 4.740 -0.001 0.000 0.250 221 N C -1.031 174.640 175.510 0.269 0.000 1.117 221 N CA 1.065 54.312 53.050 0.327 0.000 0.719 221 N CB -1.555 37.045 38.487 0.187 0.000 1.081 221 N HN 0.323 nan 8.380 nan 0.000 0.557 222 V N 0.050 120.094 119.914 0.217 0.000 2.495 222 V HA 0.739 4.859 4.120 -0.001 0.000 0.298 222 V C 0.451 176.670 176.094 0.209 0.000 1.031 222 V CA -0.865 61.543 62.300 0.179 0.000 0.871 222 V CB 2.039 33.912 31.823 0.084 0.000 0.988 222 V HN 0.120 nan 8.190 nan 0.000 0.432 223 V N 1.766 121.824 119.914 0.240 0.000 3.001 223 V HA 0.767 4.887 4.120 -0.001 0.000 0.314 223 V C -0.643 175.533 176.094 0.137 0.000 1.099 223 V CA -0.771 61.631 62.300 0.170 0.000 0.989 223 V CB 1.730 33.651 31.823 0.165 0.000 1.040 223 V HN 0.923 nan 8.190 nan 0.000 0.434 224 C N 3.124 122.478 119.300 0.091 0.000 2.369 224 C HA 0.829 5.288 4.460 -0.001 0.000 0.322 224 C C -0.075 174.940 174.990 0.042 0.000 1.258 224 C CA -0.095 58.964 59.018 0.070 0.000 1.487 224 C CB 0.436 28.211 27.740 0.058 0.000 2.165 224 C HN 0.928 nan 8.230 nan 0.000 0.483 225 V N 5.002 124.929 119.914 0.021 0.000 2.617 225 V HA 0.410 4.529 4.120 -0.001 0.000 0.298 225 V C -0.169 175.893 176.094 -0.054 0.000 1.048 225 V CA -0.106 62.189 62.300 -0.008 0.000 0.964 225 V CB 1.803 33.625 31.823 -0.002 0.000 1.004 225 V HN 0.843 nan 8.190 nan 0.000 0.466 226 D N 2.326 122.696 120.400 -0.050 0.000 2.349 226 D HA 0.527 5.166 4.640 -0.001 0.000 0.232 226 D C 0.430 176.681 176.300 -0.083 0.000 1.071 226 D CA -0.312 53.650 54.000 -0.064 0.000 0.832 226 D CB 2.033 42.813 40.800 -0.032 0.000 1.086 226 D HN 0.565 nan 8.370 nan 0.000 0.504 227 A N 4.393 127.134 122.820 -0.132 0.000 2.251 227 A HA 0.022 4.342 4.320 -0.001 0.000 0.209 227 A C 1.136 178.695 177.584 -0.041 0.000 1.187 227 A CA -0.070 51.901 52.037 -0.111 0.000 0.823 227 A CB -0.228 18.653 19.000 -0.198 0.000 0.846 227 A HN 0.489 nan 8.150 nan 0.000 0.486 228 K N 0.163 120.543 120.400 -0.035 0.000 2.511 228 K HA 0.229 4.549 4.320 -0.001 0.000 0.280 228 K C 1.127 177.724 176.600 -0.005 0.000 1.008 228 K CA 1.021 57.300 56.287 -0.014 0.000 1.050 228 K CB -0.152 32.339 32.500 -0.014 0.000 0.889 228 K HN 0.724 nan 8.250 nan 0.000 0.484 229 G N 3.163 111.965 108.800 0.002 0.000 2.217 229 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.246 229 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.246 229 G C 0.103 175.011 174.900 0.013 0.000 0.990 229 G CA 0.101 45.204 45.100 0.006 0.000 0.627 229 G HN 0.530 nan 8.290 nan 0.000 0.522 230 L N 2.410 123.644 121.223 0.018 0.000 2.426 230 L HA 0.357 4.697 4.340 -0.001 0.000 0.271 230 L C -1.437 175.455 176.870 0.037 0.000 1.169 230 L CA -1.789 53.069 54.840 0.029 0.000 0.836 230 L CB 0.339 42.420 42.059 0.037 0.000 1.112 230 L HN -0.034 nan 8.230 nan 0.000 0.465 231 P HA 0.116 nan 4.420 nan 0.000 0.264 231 P C -0.801 176.531 177.300 0.053 0.000 1.193 231 P CA 0.199 63.324 63.100 0.042 0.000 0.763 231 P CB 0.443 32.168 31.700 0.042 0.000 0.810 232 L N 2.693 123.944 121.223 0.046 0.000 2.344 232 L HA 0.418 4.758 4.340 -0.001 0.000 0.272 232 L C 1.150 178.058 176.870 0.064 0.000 1.035 232 L CA -1.118 53.753 54.840 0.052 0.000 0.807 232 L CB 1.008 43.083 42.059 0.027 0.000 1.237 232 L HN 0.258 nan 8.230 nan 0.000 0.442 233 K N 0.037 120.490 120.400 0.089 0.000 2.143 233 K HA 0.041 4.360 4.320 -0.001 0.000 0.239 233 K C 1.225 177.881 176.600 0.094 0.000 1.048 233 K CA 0.272 56.625 56.287 0.110 0.000 0.867 233 K CB 0.400 32.998 32.500 0.163 0.000 1.088 233 K HN 0.741 nan 8.250 nan 0.000 0.510 234 S N 0.283 116.048 115.700 0.108 0.000 2.442 234 S HA -0.150 4.320 4.470 -0.001 0.000 0.236 234 S C 1.193 175.847 174.600 0.089 0.000 1.007 234 S CA 1.546 59.802 58.200 0.093 0.000 0.965 234 S CB -0.466 62.796 63.200 0.103 0.000 0.773 234 S HN 0.733 nan 8.310 nan 0.000 0.504 235 D N 0.876 121.342 120.400 0.109 0.000 2.378 235 D HA -0.035 4.604 4.640 -0.001 0.000 0.227 235 D C 0.650 176.961 176.300 0.017 0.000 1.012 235 D CA 0.427 54.475 54.000 0.080 0.000 0.905 235 D CB -1.184 39.689 40.800 0.122 0.000 0.895 235 D HN 0.379 nan 8.370 nan 0.000 0.532 236 N N -1.610 117.099 118.700 0.014 0.000 2.714 236 N HA -0.216 4.524 4.740 -0.001 0.000 0.250 236 N C 0.155 175.620 175.510 -0.074 0.000 1.117 236 N CA 0.927 53.967 53.050 -0.017 0.000 0.719 236 N CB -1.152 37.327 38.487 -0.013 0.000 1.081 236 N HN 0.422 nan 8.380 nan 0.000 0.557 237 L N -1.773 119.367 121.223 -0.139 0.000 2.753 237 L HA 0.377 4.716 4.340 -0.001 0.000 0.238 237 L C -0.235 176.355 176.870 -0.467 0.000 1.028 237 L CA 0.718 55.352 54.840 -0.343 0.000 0.966 237 L CB 0.206 41.955 42.059 -0.515 0.000 1.681 237 L HN 0.284 nan 8.230 nan 0.000 0.511 238 H N 0.467 119.530 119.070 -0.013 0.000 2.457 238 H HA 0.560 5.116 4.556 -0.001 0.000 0.335 238 H C -0.556 174.781 175.328 0.016 0.000 1.115 238 H CA -0.801 55.233 56.048 -0.023 0.000 1.219 238 H CB 1.181 30.925 29.762 -0.030 0.000 1.471 238 H HN 0.001 nan 8.280 nan 0.000 0.491 239 L N 2.746 124.047 121.223 0.130 0.000 2.485 239 L HA 0.066 4.406 4.340 -0.001 0.000 0.275 239 L C 0.998 177.942 176.870 0.123 0.000 1.207 239 L CA -0.273 54.638 54.840 0.118 0.000 0.855 239 L CB 0.382 42.523 42.059 0.137 0.000 1.114 239 L HN 0.788 nan 8.230 nan 0.000 0.485 240 T N -1.403 113.216 114.554 0.109 0.000 2.766 240 T HA 0.042 4.391 4.350 -0.001 0.000 0.295 240 T C 1.203 175.972 174.700 0.115 0.000 1.024 240 T CA -0.445 61.722 62.100 0.112 0.000 1.018 240 T CB 0.994 69.917 68.868 0.091 0.000 1.002 240 T HN 0.633 nan 8.240 nan 0.000 0.532 241 T N 0.716 115.349 114.554 0.132 0.000 2.720 241 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 241 T C 1.880 176.646 174.700 0.109 0.000 1.037 241 T CA 1.687 63.872 62.100 0.142 0.000 1.144 241 T CB -0.469 68.511 68.868 0.186 0.000 0.864 241 T HN 0.704 nan 8.240 nan 0.000 0.444 242 E N 1.182 121.435 120.200 0.089 0.000 2.058 242 E HA -0.043 4.307 4.350 -0.001 0.000 0.194 242 E C 2.343 178.984 176.600 0.068 0.000 0.997 242 E CA 1.264 57.706 56.400 0.070 0.000 0.801 242 E CB -0.658 29.075 29.700 0.055 0.000 0.746 242 E HN 0.488 nan 8.360 nan 0.000 0.450 243 A N 0.620 123.484 122.820 0.073 0.000 1.940 243 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 243 A C 2.039 179.672 177.584 0.082 0.000 1.176 243 A CA 1.464 53.545 52.037 0.072 0.000 0.631 243 A CB -0.410 18.638 19.000 0.080 0.000 0.814 243 A HN 0.144 nan 8.150 nan 0.000 0.446 244 Q N -0.386 119.470 119.800 0.093 0.000 2.119 244 Q HA -0.083 4.257 4.340 -0.001 0.000 0.201 244 Q C 2.336 178.388 176.000 0.087 0.000 0.972 244 Q CA 1.435 57.296 55.803 0.097 0.000 0.847 244 Q CB -0.629 28.165 28.738 0.093 0.000 0.903 244 Q HN 0.509 nan 8.270 nan 0.000 0.433 245 V N 1.345 121.308 119.914 0.081 0.000 2.295 245 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 245 V C 2.395 178.526 176.094 0.063 0.000 1.049 245 V CA 1.839 64.182 62.300 0.071 0.000 1.024 245 V CB -0.554 31.308 31.823 0.065 0.000 0.648 245 V HN 0.392 nan 8.190 nan 0.000 0.447 246 Q N -0.867 118.967 119.800 0.056 0.000 2.096 246 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 246 Q C 2.284 178.314 176.000 0.049 0.000 0.982 246 Q CA 1.900 57.731 55.803 0.046 0.000 0.850 246 Q CB -0.352 28.410 28.738 0.039 0.000 0.901 246 Q HN 0.515 nan 8.270 nan 0.000 0.422 247 L N 0.422 121.678 121.223 0.055 0.000 2.046 247 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 247 L C 2.118 179.035 176.870 0.078 0.000 1.077 247 L CA 2.279 57.147 54.840 0.047 0.000 0.747 247 L CB -1.052 41.037 42.059 0.049 0.000 0.896 247 L HN 0.182 nan 8.230 nan 0.000 0.432 248 G N -0.405 108.456 108.800 0.101 0.000 2.440 248 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 248 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 248 G C 1.583 176.582 174.900 0.165 0.000 1.154 248 G CA 1.182 46.378 45.100 0.159 0.000 0.767 248 G HN 0.448 nan 8.290 nan 0.000 0.552 249 L N 0.516 121.794 121.223 0.091 0.000 2.109 249 L HA -0.026 4.314 4.340 -0.001 0.000 0.207 249 L C 3.067 179.980 176.870 0.073 0.000 1.086 249 L CA 1.185 56.059 54.840 0.057 0.000 0.760 249 L CB -0.402 41.677 42.059 0.033 0.000 0.910 249 L HN 0.372 nan 8.230 nan 0.000 0.437 250 S N 0.246 115.994 115.700 0.079 0.000 2.368 250 S HA -0.095 4.375 4.470 -0.001 0.000 0.224 250 S C 2.024 176.699 174.600 0.126 0.000 1.029 250 S CA 0.881 59.126 58.200 0.074 0.000 0.988 250 S CB -0.101 63.124 63.200 0.043 0.000 0.838 250 S HN 0.292 nan 8.310 nan 0.000 0.462 251 L N 1.030 122.362 121.223 0.180 0.000 2.046 251 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 251 L C 2.966 180.128 176.870 0.486 0.000 1.077 251 L CA 1.245 56.253 54.840 0.280 0.000 0.747 251 L CB -0.675 41.517 42.059 0.222 0.000 0.896 251 L HN 0.429 nan 8.230 nan 0.000 0.432 252 A N -0.400 122.654 122.820 0.391 0.000 1.902 252 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 252 A C 2.192 179.859 177.584 0.140 0.000 1.181 252 A CA 1.821 53.907 52.037 0.081 0.000 0.623 252 A CB -0.516 18.344 19.000 -0.232 0.000 0.818 252 A HN 0.415 nan 8.150 nan 0.000 0.443 253 Q N 0.111 119.974 119.800 0.106 0.000 2.124 253 Q HA -0.038 4.302 4.340 -0.001 0.000 0.202 253 Q C 1.956 178.009 176.000 0.088 0.000 0.977 253 Q CA 2.253 58.096 55.803 0.068 0.000 0.850 253 Q CB -0.618 28.144 28.738 0.040 0.000 0.901 253 Q HN 0.535 nan 8.270 nan 0.000 0.429 254 A N -0.586 122.322 122.820 0.147 0.000 1.898 254 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 254 A C 2.022 179.729 177.584 0.205 0.000 1.181 254 A CA 1.418 53.539 52.037 0.140 0.000 0.620 254 A CB -1.091 18.014 19.000 0.174 0.000 0.819 254 A HN 0.637 nan 8.150 nan 0.000 0.442 255 Y N 0.554 121.020 120.300 0.277 0.000 2.145 255 Y HA -0.146 4.404 4.550 -0.001 0.000 0.286 255 Y C 1.901 177.955 175.900 0.258 0.000 1.145 255 Y CA 1.933 60.285 58.100 0.421 0.000 1.148 255 Y CB -0.384 38.396 38.460 0.532 0.000 0.981 255 Y HN 0.196 nan 8.280 nan 0.000 0.507 256 L N -0.168 121.048 121.223 -0.012 0.000 2.093 256 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 256 L C 2.638 179.411 176.870 -0.162 0.000 1.085 256 L CA 1.569 56.323 54.840 -0.143 0.000 0.755 256 L CB -0.711 41.339 42.059 -0.015 0.000 0.904 256 L HN 0.372 nan 8.230 nan 0.000 0.435 257 S N -1.534 114.092 115.700 -0.123 0.000 2.446 257 S HA -0.009 4.461 4.470 -0.001 0.000 0.225 257 S C 1.614 176.073 174.600 -0.236 0.000 1.016 257 S CA 0.400 58.517 58.200 -0.139 0.000 0.943 257 S CB -0.179 62.965 63.200 -0.092 0.000 0.786 257 S HN 0.415 nan 8.310 nan 0.000 0.508 258 N N 0.109 118.576 118.700 -0.389 0.000 2.432 258 N HA 0.230 4.969 4.740 -0.001 0.000 0.174 258 N C -0.062 174.972 175.510 -0.794 0.000 1.037 258 N CA 0.787 53.401 53.050 -0.726 0.000 0.892 258 N CB 0.107 37.860 38.487 -1.222 0.000 1.049 258 N HN 0.450 nan 8.380 nan 0.000 0.442 259 F N -0.126 119.707 119.950 -0.195 0.000 2.729 259 F HA 0.349 4.876 4.527 -0.001 0.000 0.315 259 F C 0.582 176.225 175.800 -0.262 0.000 1.102 259 F CA -0.692 57.186 58.000 -0.204 0.000 1.204 259 F CB 0.075 38.985 39.000 -0.150 0.000 1.052 259 F HN -0.140 nan 8.300 nan 0.000 0.551 260 C N 0.000 119.198 119.300 -0.170 0.000 2.653 260 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 260 C CA 0.000 58.947 59.018 -0.119 0.000 1.963 260 C CB 0.000 27.639 27.740 -0.168 0.000 2.134 260 C HN 0.000 nan 8.230 nan 0.000 0.568