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 2esl_1_E DATA FIRST_RESID 32 DATA SEQUENCE RGPSVTAKVF FDVRIGDKDV GRIVIGLFGK VVPKTVENFV ALATGEKGYG DATA SEQUENCE YKGSKFHRVI KDFMIQGGDI TTGDGTGGVS IYGETFPDEN FKLKHYGIGW DATA SEQUENCE VSMANAGPDT NGSQFFITLT KPTWLDGKHV VFGKVIDGMT VVHSIELQAT DATA SEQUENCE DGHDRPLTNC SIINSGKIDV KTPFVVEIAD W 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.289 176.300 -0.018 0.000 0.893 32 R CA 0.000 56.141 56.100 0.068 0.000 0.921 32 R CB 0.000 30.398 30.300 0.163 0.000 0.687 33 G N 0.819 109.502 108.800 -0.196 0.000 2.321 33 G HA2 0.359 4.321 3.960 0.004 0.000 0.298 33 G HA3 0.359 4.321 3.960 0.004 0.000 0.298 33 G C -3.263 171.062 174.900 -0.958 0.000 1.385 33 G CA -0.875 43.725 45.100 -0.833 0.000 0.856 33 G HN 0.477 nan 8.290 nan 0.000 0.584 34 P HA 0.374 nan 4.420 nan 0.000 0.272 34 P C -0.291 176.877 177.300 -0.220 0.000 1.230 34 P CA 0.038 62.692 63.100 -0.744 0.000 0.788 34 P CB 1.192 32.235 31.700 -1.095 0.000 0.949 35 S N 0.238 115.947 115.700 0.015 0.000 2.475 35 S HA 0.298 4.770 4.470 0.004 0.000 0.298 35 S C -0.050 174.529 174.600 -0.036 0.000 1.119 35 S CA -0.810 57.382 58.200 -0.014 0.000 1.085 35 S CB 1.281 64.462 63.200 -0.031 0.000 1.028 35 S HN 0.462 nan 8.310 nan 0.000 0.489 36 V N 3.671 123.319 119.914 -0.443 0.000 2.488 36 V HA 0.466 4.588 4.120 0.004 0.000 0.277 36 V C 0.847 176.655 176.094 -0.477 0.000 1.046 36 V CA 0.567 62.448 62.300 -0.698 0.000 0.986 36 V CB 0.753 31.923 31.823 -1.089 0.000 0.989 36 V HN 1.087 nan 8.190 nan 0.000 0.475 37 T N 2.851 117.234 114.554 -0.286 0.000 2.975 37 T HA 0.706 5.058 4.350 0.004 0.000 0.257 37 T C 0.380 175.021 174.700 -0.099 0.000 1.003 37 T CA 0.400 62.417 62.100 -0.138 0.000 0.932 37 T CB 0.353 69.183 68.868 -0.062 0.000 1.087 37 T HN 1.668 nan 8.240 nan 0.000 0.512 38 A N 0.573 123.313 122.820 -0.134 0.000 2.612 38 A HA 0.774 5.096 4.320 0.004 0.000 0.293 38 A C -1.684 175.843 177.584 -0.096 0.000 1.075 38 A CA -1.067 50.925 52.037 -0.076 0.000 0.680 38 A CB 1.536 20.511 19.000 -0.041 0.000 1.279 38 A HN 0.229 nan 8.150 nan 0.000 0.411 39 K N 0.109 120.483 120.400 -0.044 0.000 2.426 39 K HA 0.721 5.043 4.320 0.004 0.000 0.251 39 K C -1.541 175.040 176.600 -0.033 0.000 0.941 39 K CA -0.713 55.550 56.287 -0.041 0.000 0.808 39 K CB 2.700 35.200 32.500 0.002 0.000 1.265 39 K HN 0.403 nan 8.250 nan 0.000 0.432 40 V N 3.212 123.081 119.914 -0.076 0.000 2.680 40 V HA 0.540 4.662 4.120 0.004 0.000 0.309 40 V C -1.110 174.832 176.094 -0.255 0.000 1.052 40 V CA -0.801 61.365 62.300 -0.222 0.000 0.908 40 V CB 1.326 32.949 31.823 -0.332 0.000 1.001 40 V HN 0.686 nan 8.190 nan 0.000 0.431 41 F N 2.944 122.691 119.950 -0.338 0.000 2.508 41 F HA 0.892 5.422 4.527 0.005 0.000 0.325 41 F C -1.522 174.108 175.800 -0.285 0.000 1.090 41 F CA -1.310 56.529 58.000 -0.270 0.000 0.945 41 F CB 1.381 40.322 39.000 -0.098 0.000 1.156 41 F HN 0.227 nan 8.300 nan 0.000 0.463 42 F N 2.184 122.249 119.950 0.190 0.000 2.477 42 F HA 0.356 4.885 4.527 0.004 0.000 0.335 42 F C -0.445 175.513 175.800 0.262 0.000 1.130 42 F CA -1.382 56.708 58.000 0.151 0.000 0.948 42 F CB 1.330 40.429 39.000 0.165 0.000 1.154 42 F HN 0.474 nan 8.300 nan 0.000 0.439 43 D N 3.168 123.849 120.400 0.469 0.000 2.277 43 D HA 0.384 5.026 4.640 0.004 0.000 0.249 43 D C -0.380 176.070 176.300 0.250 0.000 1.134 43 D CA 0.094 54.282 54.000 0.314 0.000 0.863 43 D CB 2.363 43.322 40.800 0.266 0.000 1.143 43 D HN 0.118 nan 8.370 nan 0.000 0.458 44 V N 3.065 123.103 119.914 0.206 0.000 2.513 44 V HA 0.428 4.550 4.120 0.004 0.000 0.299 44 V C 0.290 176.458 176.094 0.123 0.000 1.035 44 V CA -0.810 61.599 62.300 0.183 0.000 0.889 44 V CB 2.270 34.208 31.823 0.191 0.000 0.988 44 V HN 0.375 nan 8.190 nan 0.000 0.440 45 R N 4.121 124.687 120.500 0.111 0.000 2.480 45 R HA 0.658 5.000 4.340 0.004 0.000 0.306 45 R C -1.541 174.802 176.300 0.072 0.000 0.958 45 R CA -0.640 55.508 56.100 0.079 0.000 0.861 45 R CB 1.453 31.793 30.300 0.068 0.000 1.171 45 R HN 0.725 nan 8.270 nan 0.000 0.445 46 I N 5.544 126.145 120.570 0.051 0.000 2.359 46 I HA 0.293 4.465 4.170 0.004 0.000 0.284 46 I C 1.010 177.146 176.117 0.031 0.000 1.018 46 I CA 0.145 61.469 61.300 0.040 0.000 1.173 46 I CB 1.503 39.516 38.000 0.021 0.000 1.326 46 I HN 1.073 nan 8.210 nan 0.000 0.462 47 G N 6.261 115.081 108.800 0.033 0.000 2.720 47 G HA2 -0.355 3.607 3.960 0.004 0.000 0.293 47 G HA3 -0.355 3.607 3.960 0.004 0.000 0.293 47 G C 0.233 175.150 174.900 0.028 0.000 1.256 47 G CA 0.679 45.795 45.100 0.027 0.000 0.974 47 G HN 0.796 nan 8.290 nan 0.000 0.551 48 D N 0.459 120.873 120.400 0.024 0.000 2.540 48 D HA 0.313 4.955 4.640 0.004 0.000 0.229 48 D C 0.544 176.858 176.300 0.024 0.000 1.250 48 D CA 0.628 54.643 54.000 0.025 0.000 0.817 48 D CB 0.021 40.833 40.800 0.020 0.000 1.060 48 D HN 0.915 nan 8.370 nan 0.000 0.508 49 K N 0.308 120.722 120.400 0.024 0.000 2.185 49 K HA 0.421 4.743 4.320 0.004 0.000 0.269 49 K C -0.969 175.650 176.600 0.030 0.000 0.987 49 K CA -0.687 55.614 56.287 0.023 0.000 0.865 49 K CB 1.236 33.746 32.500 0.016 0.000 1.090 49 K HN -0.337 nan 8.250 nan 0.000 0.450 50 D N 3.547 123.966 120.400 0.032 0.000 2.336 50 D HA 0.011 4.653 4.640 0.004 0.000 0.249 50 D C 0.927 177.249 176.300 0.038 0.000 1.213 50 D CA -0.325 53.700 54.000 0.041 0.000 0.870 50 D CB 1.622 42.447 40.800 0.041 0.000 1.076 50 D HN 0.497 nan 8.370 nan 0.000 0.483 51 V N 0.760 120.701 119.914 0.044 0.000 3.650 51 V HA 0.512 4.634 4.120 0.004 0.000 0.271 51 V C 0.996 177.116 176.094 0.043 0.000 1.281 51 V CA 0.650 62.971 62.300 0.036 0.000 1.120 51 V CB -0.506 31.333 31.823 0.027 0.000 0.856 51 V HN 0.662 nan 8.190 nan 0.000 0.443 52 G N 0.735 109.570 108.800 0.058 0.000 2.331 52 G HA2 0.033 3.995 3.960 0.004 0.000 0.479 52 G HA3 0.033 3.995 3.960 0.004 0.000 0.479 52 G C -0.676 174.283 174.900 0.097 0.000 1.262 52 G CA -0.349 44.787 45.100 0.061 0.000 1.029 52 G HN 0.721 nan 8.290 nan 0.000 0.487 53 R N -0.445 120.110 120.500 0.092 0.000 2.562 53 R HA 0.738 5.080 4.340 0.004 0.000 0.298 53 R C -0.548 175.835 176.300 0.138 0.000 0.961 53 R CA -0.903 55.279 56.100 0.137 0.000 0.881 53 R CB 0.963 31.315 30.300 0.087 0.000 1.159 53 R HN 0.523 nan 8.270 nan 0.000 0.450 54 I N 4.244 124.939 120.570 0.208 0.000 2.385 54 I HA 0.293 4.465 4.170 0.004 0.000 0.294 54 I C -0.563 175.622 176.117 0.112 0.000 0.988 54 I CA -0.958 60.444 61.300 0.169 0.000 1.265 54 I CB 2.006 40.169 38.000 0.273 0.000 1.388 54 I HN 0.310 nan 8.210 nan 0.000 0.480 55 V N 7.539 127.479 119.914 0.044 0.000 2.487 55 V HA 0.455 4.577 4.120 0.004 0.000 0.298 55 V C -0.168 175.893 176.094 -0.056 0.000 1.028 55 V CA -0.473 61.828 62.300 0.001 0.000 0.860 55 V CB 1.805 33.633 31.823 0.009 0.000 0.991 55 V HN 0.457 nan 8.190 nan 0.000 0.427 56 I N 3.743 124.251 120.570 -0.104 0.000 2.378 56 I HA 0.569 4.741 4.170 0.004 0.000 0.291 56 I C 0.897 176.900 176.117 -0.190 0.000 0.992 56 I CA -0.216 60.992 61.300 -0.154 0.000 1.154 56 I CB 1.800 39.718 38.000 -0.136 0.000 1.315 56 I HN 0.711 nan 8.210 nan 0.000 0.448 57 G N 7.008 115.632 108.800 -0.294 0.000 2.390 57 G HA2 0.617 4.580 3.960 0.004 0.000 0.270 57 G HA3 0.617 4.580 3.960 0.004 0.000 0.270 57 G C -0.715 173.778 174.900 -0.678 0.000 1.211 57 G CA -0.373 44.467 45.100 -0.433 0.000 0.842 57 G HN 0.442 nan 8.290 nan 0.000 0.519 58 L N 1.268 122.128 121.223 -0.605 0.000 2.346 58 L HA 0.406 4.748 4.340 0.004 0.000 0.276 58 L C -0.777 175.774 176.870 -0.533 0.000 1.006 58 L CA -0.781 53.772 54.840 -0.478 0.000 0.817 58 L CB 2.154 44.144 42.059 -0.114 0.000 1.272 58 L HN 0.436 nan 8.230 nan 0.000 0.421 59 F N 1.503 121.444 119.950 -0.016 0.000 2.573 59 F HA 0.250 4.779 4.527 0.003 0.000 0.349 59 F C 1.531 177.350 175.800 0.031 0.000 1.213 59 F CA -0.583 57.406 58.000 -0.020 0.000 1.300 59 F CB 0.292 39.293 39.000 0.002 0.000 1.661 59 F HN 0.630 nan 8.300 nan 0.000 0.616 60 G N 1.249 110.104 108.800 0.092 0.000 2.470 60 G HA2 -0.233 3.729 3.960 0.004 0.000 0.220 60 G HA3 -0.233 3.729 3.960 0.004 0.000 0.220 60 G C 1.942 176.897 174.900 0.090 0.000 1.121 60 G CA 0.570 45.717 45.100 0.078 0.000 0.766 60 G HN 0.424 nan 8.290 nan 0.000 0.553 61 K N 0.701 121.166 120.400 0.109 0.000 2.211 61 K HA 0.102 4.424 4.320 0.004 0.000 0.201 61 K C 2.121 178.800 176.600 0.132 0.000 1.052 61 K CA 0.912 57.261 56.287 0.104 0.000 0.973 61 K CB -0.589 31.969 32.500 0.097 0.000 0.766 61 K HN 0.200 nan 8.250 nan 0.000 0.466 62 V N 1.974 121.997 119.914 0.182 0.000 2.323 62 V HA -0.107 4.015 4.120 0.004 0.000 0.244 62 V C 1.586 177.772 176.094 0.153 0.000 1.041 62 V CA 1.493 63.910 62.300 0.195 0.000 1.025 62 V CB -0.101 31.869 31.823 0.246 0.000 0.656 62 V HN 0.333 nan 8.190 nan 0.000 0.451 63 V N -2.715 117.299 119.914 0.167 0.000 2.405 63 V HA 0.390 4.512 4.120 0.004 0.000 0.253 63 V C -1.751 174.410 176.094 0.112 0.000 0.963 63 V CA -1.370 61.013 62.300 0.138 0.000 1.003 63 V CB 0.587 32.518 31.823 0.179 0.000 1.251 63 V HN 0.193 nan 8.190 nan 0.000 0.520 64 P HA -0.204 nan 4.420 nan 0.000 0.216 64 P C 1.524 178.848 177.300 0.040 0.000 1.153 64 P CA 1.692 64.824 63.100 0.054 0.000 0.858 64 P CB 0.559 32.279 31.700 0.033 0.000 0.789 65 K N -0.731 119.685 120.400 0.027 0.000 2.062 65 K HA -0.067 4.255 4.320 0.004 0.000 0.205 65 K C 2.008 178.619 176.600 0.019 0.000 1.051 65 K CA 1.680 57.965 56.287 -0.004 0.000 0.941 65 K CB -0.432 32.011 32.500 -0.094 0.000 0.719 65 K HN 0.005 nan 8.250 nan 0.000 0.440 66 T N 0.724 115.328 114.554 0.084 0.000 2.708 66 T HA -0.113 4.239 4.350 0.004 0.000 0.266 66 T C 1.875 176.538 174.700 -0.062 0.000 1.037 66 T CA 1.427 63.584 62.100 0.095 0.000 1.146 66 T CB -0.196 68.735 68.868 0.104 0.000 0.865 66 T HN -0.014 nan 8.240 nan 0.000 0.435 67 V N 1.541 121.457 119.914 0.005 0.000 2.332 67 V HA -0.203 3.919 4.120 0.004 0.000 0.248 67 V C 2.564 178.689 176.094 0.051 0.000 1.055 67 V CA 1.964 64.298 62.300 0.057 0.000 1.038 67 V CB -0.623 31.260 31.823 0.099 0.000 0.651 67 V HN 0.565 nan 8.190 nan 0.000 0.450 68 E N 0.562 120.772 120.200 0.016 0.000 2.058 68 E HA -0.322 4.030 4.350 0.004 0.000 0.194 68 E C 2.086 178.623 176.600 -0.105 0.000 0.997 68 E CA 1.865 58.253 56.400 -0.021 0.000 0.801 68 E CB -0.208 29.502 29.700 0.016 0.000 0.746 68 E HN 0.656 nan 8.360 nan 0.000 0.450 69 N N -0.286 118.312 118.700 -0.170 0.000 2.043 69 N HA -0.224 4.518 4.740 0.004 0.000 0.193 69 N C 1.668 177.112 175.510 -0.110 0.000 1.037 69 N CA 1.634 54.506 53.050 -0.296 0.000 0.851 69 N CB -0.482 37.786 38.487 -0.365 0.000 1.027 69 N HN 0.196 nan 8.380 nan 0.000 0.422 70 F N 0.562 120.417 119.950 -0.158 0.000 2.095 70 F HA -0.126 4.403 4.527 0.002 0.000 0.298 70 F C 2.155 177.939 175.800 -0.026 0.000 1.104 70 F CA 1.122 59.102 58.000 -0.033 0.000 1.232 70 F CB -0.578 38.382 39.000 -0.067 0.000 0.987 70 F HN -0.064 nan 8.300 nan 0.000 0.475 71 V N 0.270 120.178 119.914 -0.009 0.000 2.295 71 V HA -0.314 3.808 4.120 0.004 0.000 0.246 71 V C 2.716 178.685 176.094 -0.209 0.000 1.049 71 V CA 1.832 64.058 62.300 -0.122 0.000 1.024 71 V CB -1.670 30.122 31.823 -0.052 0.000 0.648 71 V HN 0.448 nan 8.190 nan 0.000 0.447 72 A N -0.251 122.437 122.820 -0.220 0.000 1.908 72 A HA -0.171 4.151 4.320 0.004 0.000 0.218 72 A C 2.236 179.594 177.584 -0.377 0.000 1.181 72 A CA 1.895 53.762 52.037 -0.283 0.000 0.627 72 A CB -0.578 18.238 19.000 -0.307 0.000 0.818 72 A HN 0.506 nan 8.150 nan 0.000 0.445 73 L N -0.918 120.037 121.223 -0.447 0.000 2.083 73 L HA -0.189 4.153 4.340 0.004 0.000 0.209 73 L C 3.103 179.655 176.870 -0.529 0.000 1.083 73 L CA 1.006 55.458 54.840 -0.646 0.000 0.752 73 L CB -0.523 40.923 42.059 -1.021 0.000 0.899 73 L HN 0.449 nan 8.230 nan 0.000 0.433 74 A N 0.131 122.738 122.820 -0.354 0.000 1.902 74 A HA -0.220 4.102 4.320 0.004 0.000 0.217 74 A C 2.440 179.884 177.584 -0.233 0.000 1.181 74 A CA 2.319 54.240 52.037 -0.193 0.000 0.623 74 A CB -0.937 17.845 19.000 -0.363 0.000 0.818 74 A HN 0.519 nan 8.150 nan 0.000 0.443 75 T N -4.128 110.280 114.554 -0.243 0.000 2.942 75 T HA 0.328 4.680 4.350 0.004 0.000 0.265 75 T C 1.511 176.102 174.700 -0.183 0.000 1.062 75 T CA 1.289 63.274 62.100 -0.192 0.000 1.139 75 T CB -0.451 68.321 68.868 -0.160 0.000 0.883 75 T HN 1.813 nan 8.240 nan 0.000 0.468 76 G N 2.412 111.064 108.800 -0.248 0.000 2.160 76 G HA2 -0.287 3.676 3.960 0.004 0.000 0.244 76 G HA3 -0.287 3.676 3.960 0.004 0.000 0.244 76 G C 0.507 175.252 174.900 -0.259 0.000 1.022 76 G CA 0.447 45.387 45.100 -0.267 0.000 0.741 76 G HN 0.797 nan 8.290 nan 0.000 0.508 77 E N -0.411 119.632 120.200 -0.261 0.000 2.409 77 E HA -0.043 4.310 4.350 0.004 0.000 0.198 77 E C 1.510 177.976 176.600 -0.223 0.000 1.024 77 E CA 0.795 57.074 56.400 -0.202 0.000 0.861 77 E CB -0.055 29.545 29.700 -0.167 0.000 0.788 77 E HN 0.358 nan 8.360 nan 0.000 0.521 78 K N 0.082 120.262 120.400 -0.366 0.000 2.387 78 K HA 0.152 4.474 4.320 0.004 0.000 0.198 78 K C 1.093 177.557 176.600 -0.228 0.000 1.022 78 K CA 0.555 56.631 56.287 -0.351 0.000 1.128 78 K CB 1.079 33.239 32.500 -0.568 0.000 0.853 78 K HN 0.340 nan 8.250 nan 0.000 0.523 79 G N 1.637 110.317 108.800 -0.201 0.000 2.175 79 G HA2 -0.282 3.680 3.960 0.004 0.000 0.244 79 G HA3 -0.282 3.680 3.960 0.004 0.000 0.244 79 G C -0.196 174.738 174.900 0.058 0.000 0.982 79 G CA 0.570 45.650 45.100 -0.033 0.000 0.641 79 G HN 0.424 nan 8.290 nan 0.000 0.527 80 Y N -2.289 117.954 120.300 -0.095 0.000 2.571 80 Y HA 0.785 5.340 4.550 0.009 0.000 0.341 80 Y C 0.487 176.290 175.900 -0.161 0.000 1.076 80 Y CA -0.706 57.331 58.100 -0.106 0.000 1.029 80 Y CB 1.258 39.661 38.460 -0.096 0.000 1.308 80 Y HN 1.237 nan 8.280 nan 0.000 0.461 81 G N 0.227 108.999 108.800 -0.046 0.000 2.399 81 G HA2 0.055 4.017 3.960 0.004 0.000 0.256 81 G HA3 0.055 4.017 3.960 0.004 0.000 0.256 81 G C -1.207 173.624 174.900 -0.115 0.000 1.236 81 G CA -0.544 44.416 45.100 -0.232 0.000 0.914 81 G HN 0.500 nan 8.290 nan 0.000 0.482 82 Y N 0.885 121.150 120.300 -0.058 0.000 2.457 82 Y HA 0.273 4.825 4.550 0.003 0.000 0.292 82 Y C 1.916 177.760 175.900 -0.093 0.000 1.125 82 Y CA 0.659 58.712 58.100 -0.080 0.000 1.254 82 Y CB 0.001 38.397 38.460 -0.108 0.000 1.012 82 Y HN 0.289 nan 8.280 nan 0.000 0.555 83 K N 0.242 120.690 120.400 0.080 0.000 2.511 83 K HA 0.149 4.472 4.320 0.004 0.000 0.280 83 K C 1.238 177.856 176.600 0.031 0.000 1.008 83 K CA 1.127 57.440 56.287 0.044 0.000 1.050 83 K CB -0.139 32.376 32.500 0.024 0.000 0.889 83 K HN 0.517 nan 8.250 nan 0.000 0.484 84 G N 2.110 110.923 108.800 0.022 0.000 2.284 84 G HA2 -0.344 3.618 3.960 0.004 0.000 0.247 84 G HA3 -0.344 3.618 3.960 0.004 0.000 0.247 84 G C 0.172 175.071 174.900 -0.001 0.000 1.012 84 G CA 0.439 45.548 45.100 0.015 0.000 0.618 84 G HN 0.862 nan 8.290 nan 0.000 0.521 85 S N 0.076 115.769 115.700 -0.012 0.000 2.617 85 S HA 0.666 5.138 4.470 0.004 0.000 0.259 85 S C 0.158 174.688 174.600 -0.117 0.000 1.301 85 S CA 0.642 58.818 58.200 -0.040 0.000 0.984 85 S CB 1.567 64.771 63.200 0.007 0.000 0.954 85 S HN 0.625 nan 8.310 nan 0.000 0.572 86 K N -0.460 119.864 120.400 -0.128 0.000 2.350 86 K HA 0.472 4.794 4.320 0.004 0.000 0.241 86 K C -1.446 174.993 176.600 -0.268 0.000 0.994 86 K CA -0.614 55.602 56.287 -0.119 0.000 0.839 86 K CB 1.122 33.630 32.500 0.013 0.000 1.244 86 K HN 0.563 nan 8.250 nan 0.000 0.443 87 F N 3.261 123.180 119.950 -0.053 0.000 2.368 87 F HA 0.118 4.648 4.527 0.005 0.000 0.362 87 F C 1.657 177.399 175.800 -0.096 0.000 1.137 87 F CA -0.240 57.681 58.000 -0.131 0.000 1.161 87 F CB 0.302 39.219 39.000 -0.138 0.000 1.265 87 F HN 0.617 nan 8.300 nan 0.000 0.530 88 H N 1.824 120.912 119.070 0.029 0.000 2.563 88 H HA 0.244 4.804 4.556 0.006 0.000 0.264 88 H C 0.295 175.648 175.328 0.042 0.000 0.957 88 H CA -0.051 56.010 56.048 0.022 0.000 1.173 88 H CB 0.449 30.203 29.762 -0.013 0.000 1.420 88 H HN 0.502 nan 8.280 nan 0.000 0.551 89 R N 0.953 121.228 120.500 -0.376 0.000 2.510 89 R HA 0.483 4.825 4.340 0.004 0.000 0.294 89 R C -2.171 174.050 176.300 -0.131 0.000 1.056 89 R CA -0.487 55.501 56.100 -0.187 0.000 0.918 89 R CB 2.149 32.319 30.300 -0.218 0.000 1.187 89 R HN 0.016 nan 8.270 nan 0.000 0.437 90 V N 6.583 126.473 119.914 -0.041 0.000 2.577 90 V HA 0.544 4.666 4.120 0.004 0.000 0.303 90 V C -0.537 175.567 176.094 0.016 0.000 1.042 90 V CA -0.615 61.666 62.300 -0.032 0.000 0.872 90 V CB 2.056 33.865 31.823 -0.024 0.000 0.998 90 V HN 0.680 nan 8.190 nan 0.000 0.423 91 I N 4.189 124.780 120.570 0.036 0.000 2.497 91 I HA 0.372 4.545 4.170 0.004 0.000 0.284 91 I C 0.051 176.247 176.117 0.131 0.000 1.060 91 I CA -0.660 60.710 61.300 0.118 0.000 1.071 91 I CB 1.824 39.980 38.000 0.260 0.000 1.216 91 I HN 0.571 nan 8.210 nan 0.000 0.442 92 K N 5.666 126.127 120.400 0.102 0.000 2.550 92 K HA -0.100 4.222 4.320 0.004 0.000 0.280 92 K C 0.018 176.706 176.600 0.147 0.000 0.987 92 K CA 0.778 57.127 56.287 0.104 0.000 1.048 92 K CB 0.330 32.879 32.500 0.080 0.000 0.879 92 K HN 0.632 nan 8.250 nan 0.000 0.491 93 D N 1.808 122.297 120.400 0.148 0.000 2.983 93 D HA -0.246 4.396 4.640 0.004 0.000 0.225 93 D C -0.213 176.254 176.300 0.279 0.000 1.174 93 D CA 1.428 55.530 54.000 0.171 0.000 0.831 93 D CB -0.919 39.962 40.800 0.135 0.000 1.104 93 D HN 0.534 nan 8.370 nan 0.000 0.421 94 F N -0.157 119.843 119.950 0.082 0.000 2.102 94 F HA 0.455 4.984 4.527 0.002 0.000 0.245 94 F C -0.090 175.755 175.800 0.076 0.000 1.049 94 F CA 1.030 59.087 58.000 0.095 0.000 1.227 94 F CB 0.165 39.218 39.000 0.089 0.000 1.527 94 F HN -0.051 nan 8.300 nan 0.000 0.624 95 M N 1.118 120.551 119.600 -0.279 0.000 2.956 95 M HA 0.433 4.915 4.480 0.004 0.000 0.272 95 M C -1.812 174.366 176.300 -0.205 0.000 1.132 95 M CA -1.014 54.089 55.300 -0.329 0.000 0.805 95 M CB 1.719 33.952 32.600 -0.612 0.000 1.639 95 M HN 0.214 nan 8.290 nan 0.000 0.520 96 I N -0.908 119.597 120.570 -0.108 0.000 2.530 96 I HA 0.829 5.001 4.170 0.004 0.000 0.297 96 I C -1.228 174.883 176.117 -0.010 0.000 1.011 96 I CA -0.594 60.651 61.300 -0.091 0.000 1.107 96 I CB 2.040 39.928 38.000 -0.187 0.000 1.285 96 I HN 0.961 nan 8.210 nan 0.000 0.436 97 Q N 4.124 123.882 119.800 -0.069 0.000 2.337 97 Q HA 0.757 5.099 4.340 0.004 0.000 0.270 97 Q C -1.021 174.764 176.000 -0.357 0.000 1.043 97 Q CA -0.611 55.071 55.803 -0.201 0.000 0.794 97 Q CB 2.292 30.854 28.738 -0.293 0.000 1.281 97 Q HN 1.089 nan 8.270 nan 0.000 0.446 98 G N 0.204 108.626 108.800 -0.631 0.000 2.975 98 G HA2 0.597 4.559 3.960 0.004 0.000 0.291 98 G HA3 0.597 4.559 3.960 0.004 0.000 0.291 98 G C 0.076 174.667 174.900 -0.516 0.000 1.334 98 G CA -0.368 44.283 45.100 -0.748 0.000 0.843 98 G HN 1.196 nan 8.290 nan 0.000 0.548 99 G N -0.545 108.099 108.800 -0.260 0.000 2.149 99 G HA2 -0.190 3.773 3.960 0.004 0.000 0.235 99 G HA3 -0.190 3.773 3.960 0.004 0.000 0.235 99 G C 0.022 175.090 174.900 0.279 0.000 1.018 99 G CA 0.572 45.811 45.100 0.233 0.000 0.728 99 G HN 0.855 nan 8.290 nan 0.000 0.508 100 D N 0.796 121.267 120.400 0.118 0.000 2.402 100 D HA 0.324 4.966 4.640 0.004 0.000 0.235 100 D C 1.839 178.164 176.300 0.041 0.000 1.226 100 D CA -0.326 53.695 54.000 0.035 0.000 0.918 100 D CB -0.330 40.365 40.800 -0.175 0.000 1.043 100 D HN 0.613 nan 8.370 nan 0.000 0.506 101 I N 0.800 121.421 120.570 0.085 0.000 3.883 101 I HA 0.121 4.293 4.170 0.004 0.000 0.326 101 I C 1.119 177.246 176.117 0.017 0.000 1.283 101 I CA -0.093 61.246 61.300 0.065 0.000 1.161 101 I CB 0.090 38.142 38.000 0.087 0.000 1.012 101 I HN 0.190 nan 8.210 nan 0.000 0.421 102 T N -2.136 112.414 114.554 -0.006 0.000 3.507 102 T HA -0.000 4.352 4.350 0.004 0.000 0.197 102 T C 1.754 176.433 174.700 -0.034 0.000 0.847 102 T CA 1.056 63.139 62.100 -0.029 0.000 1.531 102 T CB -0.514 68.329 68.868 -0.041 0.000 1.834 102 T HN 0.181 nan 8.240 nan 0.000 0.433 103 T N -0.127 114.402 114.554 -0.043 0.000 2.995 103 T HA 0.262 4.614 4.350 0.004 0.000 0.269 103 T C 1.819 176.480 174.700 -0.065 0.000 1.091 103 T CA 1.860 63.930 62.100 -0.049 0.000 1.128 103 T CB -1.297 67.543 68.868 -0.047 0.000 0.891 103 T HN 1.489 nan 8.240 nan 0.000 0.492 104 G N 1.705 110.452 108.800 -0.088 0.000 2.179 104 G HA2 -0.271 3.691 3.960 0.004 0.000 0.260 104 G HA3 -0.271 3.691 3.960 0.004 0.000 0.260 104 G C 0.446 175.244 174.900 -0.170 0.000 0.977 104 G CA 0.737 45.773 45.100 -0.107 0.000 0.641 104 G HN 0.738 nan 8.290 nan 0.000 0.533 105 D N -0.160 120.126 120.400 -0.189 0.000 2.340 105 D HA 0.411 5.053 4.640 0.004 0.000 0.217 105 D C 1.750 177.856 176.300 -0.322 0.000 1.081 105 D CA 0.511 54.397 54.000 -0.190 0.000 0.842 105 D CB -0.415 40.316 40.800 -0.114 0.000 0.934 105 D HN 1.579 nan 8.370 nan 0.000 0.511 106 G N -0.575 107.839 108.800 -0.643 0.000 2.175 106 G HA2 -0.306 3.656 3.960 0.004 0.000 0.244 106 G HA3 -0.306 3.656 3.960 0.004 0.000 0.244 106 G C 1.097 175.884 174.900 -0.188 0.000 0.982 106 G CA 0.484 45.170 45.100 -0.690 0.000 0.641 106 G HN 0.381 nan 8.290 nan 0.000 0.527 107 T N -0.232 114.234 114.554 -0.146 0.000 3.037 107 T HA 0.451 4.803 4.350 0.004 0.000 0.252 107 T C 1.624 176.304 174.700 -0.035 0.000 1.073 107 T CA 1.731 63.798 62.100 -0.055 0.000 1.091 107 T CB 0.078 68.918 68.868 -0.047 0.000 0.935 107 T HN 0.888 nan 8.240 nan 0.000 0.488 108 G N -0.479 108.288 108.800 -0.056 0.000 3.039 108 G HA2 0.617 4.579 3.960 0.004 0.000 0.159 108 G HA3 0.617 4.579 3.960 0.004 0.000 0.159 108 G C 0.002 174.910 174.900 0.014 0.000 1.284 108 G CA -0.108 44.978 45.100 -0.022 0.000 0.996 108 G HN 0.635 nan 8.290 nan 0.000 0.592 109 G N -2.834 105.979 108.800 0.022 0.000 2.617 109 G HA2 0.440 4.402 3.960 0.004 0.000 0.686 109 G HA3 0.440 4.402 3.960 0.004 0.000 0.686 109 G C -1.209 173.725 174.900 0.056 0.000 1.214 109 G CA 0.105 45.245 45.100 0.066 0.000 0.796 109 G HN 1.776 nan 8.290 nan 0.000 0.654 110 V N 1.072 121.025 119.914 0.065 0.000 2.969 110 V HA 0.875 4.997 4.120 0.004 0.000 0.304 110 V C 0.620 176.783 176.094 0.115 0.000 1.192 110 V CA 0.669 62.999 62.300 0.050 0.000 0.962 110 V CB 1.997 33.775 31.823 -0.077 0.000 1.045 110 V HN 2.478 nan 8.190 nan 0.000 0.428 111 S N 5.444 121.241 115.700 0.160 0.000 2.686 111 S HA 0.430 4.902 4.470 0.004 0.000 0.270 111 S C 1.202 175.821 174.600 0.032 0.000 1.194 111 S CA 0.097 58.377 58.200 0.134 0.000 0.990 111 S CB 0.981 64.376 63.200 0.326 0.000 1.029 111 S HN 1.344 nan 8.310 nan 0.000 0.560 112 I N -2.255 118.161 120.570 -0.258 0.000 3.564 112 I HA 0.176 4.348 4.170 0.004 0.000 0.294 112 I C 0.596 176.558 176.117 -0.258 0.000 1.289 112 I CA 0.427 61.570 61.300 -0.263 0.000 1.325 112 I CB -0.495 37.215 38.000 -0.482 0.000 1.039 112 I HN 0.527 nan 8.210 nan 0.000 0.474 113 Y N 2.066 122.373 120.300 0.011 0.000 2.449 113 Y HA 0.616 5.167 4.550 0.001 0.000 0.254 113 Y C 1.376 177.306 175.900 0.050 0.000 1.140 113 Y CA -0.303 57.798 58.100 0.001 0.000 1.272 113 Y CB 0.080 38.510 38.460 -0.050 0.000 1.114 113 Y HN 0.344 nan 8.280 nan 0.000 0.525 114 G N -0.181 108.724 108.800 0.176 0.000 2.302 114 G HA2 -0.084 3.878 3.960 0.004 0.000 0.264 114 G HA3 -0.084 3.878 3.960 0.004 0.000 0.264 114 G C -0.068 174.900 174.900 0.114 0.000 1.335 114 G CA -0.426 44.749 45.100 0.124 0.000 0.982 114 G HN -0.008 nan 8.290 nan 0.000 0.473 115 E N -0.211 120.044 120.200 0.092 0.000 2.072 115 E HA 0.205 4.557 4.350 0.004 0.000 0.190 115 E C 1.527 178.204 176.600 0.127 0.000 0.982 115 E CA 1.826 58.272 56.400 0.077 0.000 0.803 115 E CB 0.035 29.764 29.700 0.047 0.000 0.755 115 E HN 0.834 nan 8.360 nan 0.000 0.453 116 T N -1.829 112.821 114.554 0.160 0.000 2.883 116 T HA 0.614 4.966 4.350 0.004 0.000 0.296 116 T C -0.861 174.021 174.700 0.303 0.000 1.117 116 T CA -1.145 61.062 62.100 0.178 0.000 1.006 116 T CB 1.310 70.223 68.868 0.075 0.000 1.191 116 T HN 0.113 nan 8.240 nan 0.000 0.508 117 F N -1.359 118.674 119.950 0.139 0.000 2.599 117 F HA 0.886 5.415 4.527 0.002 0.000 0.311 117 F C -3.243 172.601 175.800 0.073 0.000 1.076 117 F CA -2.942 55.129 58.000 0.117 0.000 0.937 117 F CB 0.649 39.773 39.000 0.207 0.000 1.282 117 F HN 0.405 nan 8.300 nan 0.000 0.460 118 P HA 0.094 nan 4.420 nan 0.000 0.273 118 P C -1.059 176.210 177.300 -0.052 0.000 1.250 118 P CA -0.181 62.923 63.100 0.007 0.000 0.793 118 P CB 0.536 32.262 31.700 0.042 0.000 1.011 119 D N 1.174 121.528 120.400 -0.077 0.000 2.342 119 D HA -0.020 4.622 4.640 0.004 0.000 0.260 119 D C 1.204 177.385 176.300 -0.198 0.000 1.278 119 D CA 0.314 54.221 54.000 -0.155 0.000 0.910 119 D CB 0.282 40.992 40.800 -0.150 0.000 1.079 119 D HN 0.485 nan 8.370 nan 0.000 0.496 120 E N 2.598 122.733 120.200 -0.108 0.000 2.049 120 E HA -0.252 4.100 4.350 0.004 0.000 0.198 120 E C 0.121 176.604 176.600 -0.195 0.000 1.007 120 E CA 1.361 57.716 56.400 -0.074 0.000 0.809 120 E CB 0.275 29.994 29.700 0.032 0.000 0.749 120 E HN 0.696 nan 8.360 nan 0.000 0.450 121 N N -3.449 115.032 118.700 -0.363 0.000 3.501 121 N HA 0.080 4.822 4.740 0.004 0.000 0.235 121 N C -1.407 173.721 175.510 -0.637 0.000 1.442 121 N CA -0.645 52.132 53.050 -0.455 0.000 0.872 121 N CB -0.096 38.302 38.487 -0.149 0.000 1.414 121 N HN -0.040 nan 8.380 nan 0.000 0.485 122 F N -0.353 119.624 119.950 0.046 0.000 2.879 122 F HA 0.486 5.014 4.527 0.002 0.000 0.354 122 F C 1.299 177.108 175.800 0.014 0.000 1.291 122 F CA -0.724 57.294 58.000 0.031 0.000 1.238 122 F CB 0.750 39.766 39.000 0.026 0.000 1.005 122 F HN 0.339 nan 8.300 nan 0.000 0.508 123 K N 0.484 120.964 120.400 0.133 0.000 2.026 123 K HA 0.000 4.322 4.320 0.004 0.000 0.208 123 K C 0.629 177.339 176.600 0.182 0.000 1.048 123 K CA 0.986 57.346 56.287 0.122 0.000 0.929 123 K CB 0.114 32.692 32.500 0.130 0.000 0.713 123 K HN 0.302 nan 8.250 nan 0.000 0.439 124 L N 2.124 123.444 121.223 0.161 0.000 2.326 124 L HA 0.128 4.470 4.340 0.004 0.000 0.278 124 L C 0.305 177.025 176.870 -0.250 0.000 1.092 124 L CA -0.511 54.370 54.840 0.068 0.000 0.810 124 L CB 0.761 42.853 42.059 0.055 0.000 1.153 124 L HN 0.003 nan 8.230 nan 0.000 0.439 125 K N 0.790 120.718 120.400 -0.786 0.000 2.245 125 K HA 0.371 4.693 4.320 0.004 0.000 0.234 125 K C -0.616 175.218 176.600 -1.277 0.000 1.021 125 K CA -0.914 54.774 56.287 -1.000 0.000 0.898 125 K CB 0.798 32.670 32.500 -1.047 0.000 1.163 125 K HN 0.387 nan 8.250 nan 0.000 0.459 126 H N 1.055 119.712 119.070 -0.688 0.000 2.923 126 H HA 0.118 4.676 4.556 0.003 0.000 0.251 126 H C 0.230 175.215 175.328 -0.572 0.000 1.741 126 H CA 0.038 55.789 56.048 -0.494 0.000 1.387 126 H CB -0.608 29.007 29.762 -0.245 0.000 1.740 126 H HN 0.467 nan 8.280 nan 0.000 0.544 127 Y N 0.858 120.746 120.300 -0.687 0.000 2.333 127 Y HA 0.005 4.558 4.550 0.004 0.000 0.290 127 Y C 1.814 177.580 175.900 -0.223 0.000 1.144 127 Y CA 0.973 58.746 58.100 -0.545 0.000 1.228 127 Y CB 0.368 38.331 38.460 -0.828 0.000 0.985 127 Y HN 0.660 nan 8.280 nan 0.000 0.542 128 G N -1.311 107.518 108.800 0.047 0.000 2.348 128 G HA2 0.330 4.292 3.960 0.004 0.000 0.296 128 G HA3 0.330 4.292 3.960 0.004 0.000 0.296 128 G C -1.631 173.490 174.900 0.368 0.000 1.258 128 G CA -1.125 44.109 45.100 0.223 0.000 0.868 128 G HN -0.148 nan 8.290 nan 0.000 0.488 129 I N 1.659 122.398 120.570 0.283 0.000 2.752 129 I HA 0.389 4.561 4.170 0.004 0.000 0.287 129 I C 1.628 177.879 176.117 0.224 0.000 1.188 129 I CA 1.944 63.373 61.300 0.216 0.000 1.427 129 I CB 0.779 38.852 38.000 0.122 0.000 1.365 129 I HN 1.841 nan 8.210 nan 0.000 0.585 130 G N 3.234 112.115 108.800 0.134 0.000 2.176 130 G HA2 -0.250 3.712 3.960 0.004 0.000 0.253 130 G HA3 -0.250 3.712 3.960 0.004 0.000 0.253 130 G C -0.180 174.648 174.900 -0.119 0.000 0.979 130 G CA -0.553 44.540 45.100 -0.011 0.000 0.641 130 G HN 0.511 nan 8.290 nan 0.000 0.530 131 W N -0.317 120.977 121.300 -0.010 0.000 2.251 131 W HA 0.582 5.243 4.660 0.003 0.000 0.329 131 W C 0.380 176.781 176.519 -0.197 0.000 1.234 131 W CA -0.523 56.783 57.345 -0.065 0.000 1.228 131 W CB 1.283 30.731 29.460 -0.019 0.000 1.135 131 W HN 0.140 nan 8.180 nan 0.000 0.576 132 V N 2.701 122.511 119.914 -0.173 0.000 2.495 132 V HA 0.641 4.763 4.120 0.004 0.000 0.298 132 V C -0.272 175.330 176.094 -0.821 0.000 1.031 132 V CA -0.835 61.148 62.300 -0.528 0.000 0.871 132 V CB 1.279 32.660 31.823 -0.737 0.000 0.988 132 V HN 0.505 nan 8.190 nan 0.000 0.432 133 S N 4.409 119.663 115.700 -0.743 0.000 2.579 133 S HA 0.726 5.199 4.470 0.004 0.000 0.272 133 S C -1.052 173.563 174.600 0.024 0.000 1.141 133 S CA -0.769 57.171 58.200 -0.434 0.000 0.843 133 S CB 1.747 64.570 63.200 -0.630 0.000 1.122 133 S HN 0.525 nan 8.310 nan 0.000 0.468 134 M N 3.097 122.988 119.600 0.484 0.000 2.180 134 M HA 0.452 4.934 4.480 0.004 0.000 0.358 134 M C 0.463 177.211 176.300 0.747 0.000 1.233 134 M CA -0.408 55.236 55.300 0.574 0.000 1.114 134 M CB 0.501 33.330 32.600 0.381 0.000 1.594 134 M HN 0.809 nan 8.290 nan 0.000 0.467 135 A N 4.492 127.727 122.820 0.692 0.000 2.351 135 A HA 0.595 4.917 4.320 0.004 0.000 0.257 135 A C 0.147 177.991 177.584 0.433 0.000 1.087 135 A CA -0.366 52.036 52.037 0.609 0.000 0.798 135 A CB 0.179 19.424 19.000 0.410 0.000 1.033 135 A HN 0.950 nan 8.150 nan 0.000 0.488 136 N N -1.133 117.788 118.700 0.368 0.000 3.278 136 N HA 0.635 5.377 4.740 0.004 0.000 0.307 136 N C -0.743 174.854 175.510 0.146 0.000 1.551 136 N CA -0.109 53.050 53.050 0.183 0.000 0.794 136 N CB 1.306 39.836 38.487 0.073 0.000 1.770 136 N HN 0.667 nan 8.380 nan 0.000 0.612 137 A N -0.897 121.975 122.820 0.086 0.000 3.041 137 A HA 0.779 5.101 4.320 0.004 0.000 0.307 137 A C 0.687 178.299 177.584 0.046 0.000 1.116 137 A CA 0.101 52.181 52.037 0.073 0.000 1.001 137 A CB -1.409 17.628 19.000 0.063 0.000 1.112 137 A HN 1.585 nan 8.150 nan 0.000 0.556 138 G N 0.170 108.988 108.800 0.030 0.000 2.566 138 G HA2 0.023 3.985 3.960 0.004 0.000 0.599 138 G HA3 0.023 3.985 3.960 0.004 0.000 0.599 138 G C -3.249 171.651 174.900 -0.001 0.000 1.292 138 G CA -0.821 44.284 45.100 0.009 0.000 0.922 138 G HN 0.224 nan 8.290 nan 0.000 0.514 139 P HA 0.234 nan 4.420 nan 0.000 0.263 139 P C -0.157 177.160 177.300 0.027 0.000 1.175 139 P CA 1.164 64.287 63.100 0.039 0.000 0.761 139 P CB 0.192 31.921 31.700 0.048 0.000 0.794 140 D N 0.644 121.058 120.400 0.024 0.000 2.708 140 D HA -0.134 4.509 4.640 0.004 0.000 0.236 140 D C -0.015 176.266 176.300 -0.032 0.000 1.146 140 D CA 1.559 55.551 54.000 -0.013 0.000 0.662 140 D CB -1.896 38.910 40.800 0.011 0.000 1.059 140 D HN 0.517 nan 8.370 nan 0.000 0.428 141 T N -3.194 111.330 114.554 -0.049 0.000 3.380 141 T HA 0.101 4.454 4.350 0.004 0.000 0.289 141 T C 0.331 174.991 174.700 -0.067 0.000 1.012 141 T CA -0.711 61.370 62.100 -0.031 0.000 0.944 141 T CB 0.348 69.224 68.868 0.014 0.000 1.172 141 T HN -0.012 nan 8.240 nan 0.000 0.502 142 N N 1.503 120.058 118.700 -0.243 0.000 2.492 142 N HA 0.409 5.151 4.740 0.004 0.000 0.262 142 N C 0.664 176.066 175.510 -0.180 0.000 1.202 142 N CA 0.378 53.218 53.050 -0.350 0.000 0.926 142 N CB 1.640 39.556 38.487 -0.951 0.000 1.078 142 N HN 0.586 nan 8.380 nan 0.000 0.454 143 G N 0.302 109.151 108.800 0.082 0.000 3.244 143 G HA2 0.101 4.063 3.960 0.004 0.000 0.197 143 G HA3 0.101 4.063 3.960 0.004 0.000 0.197 143 G C 0.627 175.717 174.900 0.317 0.000 1.531 143 G CA -0.038 45.191 45.100 0.216 0.000 0.747 143 G HN 0.496 nan 8.290 nan 0.000 0.763 144 S N -0.754 115.129 115.700 0.305 0.000 2.497 144 S HA 0.236 4.708 4.470 0.004 0.000 0.218 144 S C 0.847 175.834 174.600 0.645 0.000 1.023 144 S CA -0.061 58.392 58.200 0.422 0.000 0.913 144 S CB 0.052 63.430 63.200 0.297 0.000 0.800 144 S HN 0.427 nan 8.310 nan 0.000 0.505 145 Q N 1.219 121.301 119.800 0.471 0.000 2.352 145 Q HA 0.508 4.850 4.340 0.004 0.000 0.260 145 Q C -0.788 175.549 176.000 0.561 0.000 0.976 145 Q CA -0.089 55.977 55.803 0.439 0.000 0.881 145 Q CB 0.614 29.532 28.738 0.300 0.000 1.235 145 Q HN 0.663 nan 8.270 nan 0.000 0.419 146 F N -0.133 120.046 119.950 0.383 0.000 2.664 146 F HA 0.787 5.316 4.527 0.003 0.000 0.317 146 F C -1.332 174.714 175.800 0.409 0.000 1.108 146 F CA -1.583 56.666 58.000 0.414 0.000 0.957 146 F CB 1.136 40.412 39.000 0.459 0.000 1.365 146 F HN 0.439 nan 8.300 nan 0.000 0.475 147 F N -0.223 119.855 119.950 0.215 0.000 2.626 147 F HA 0.865 5.393 4.527 0.003 0.000 0.311 147 F C -1.869 174.029 175.800 0.162 0.000 1.088 147 F CA -1.600 56.423 58.000 0.038 0.000 0.949 147 F CB 1.733 40.663 39.000 -0.116 0.000 1.322 147 F HN 0.463 nan 8.300 nan 0.000 0.461 148 I N 2.079 122.789 120.570 0.233 0.000 2.436 148 I HA 0.332 4.504 4.170 0.004 0.000 0.289 148 I C -0.139 176.059 176.117 0.135 0.000 1.010 148 I CA -0.861 60.517 61.300 0.129 0.000 1.098 148 I CB 2.450 40.541 38.000 0.151 0.000 1.266 148 I HN 0.859 nan 8.210 nan 0.000 0.434 149 T N 4.030 118.671 114.554 0.145 0.000 2.918 149 T HA 0.408 4.760 4.350 0.004 0.000 0.302 149 T C 0.425 175.193 174.700 0.112 0.000 1.045 149 T CA -0.401 61.792 62.100 0.156 0.000 1.114 149 T CB 1.111 70.108 68.868 0.215 0.000 0.965 149 T HN 0.509 nan 8.240 nan 0.000 0.540 150 L N 1.240 122.522 121.223 0.099 0.000 2.959 150 L HA 0.359 4.701 4.340 0.004 0.000 0.259 150 L C 1.029 177.981 176.870 0.137 0.000 1.185 150 L CA -0.294 54.609 54.840 0.105 0.000 0.998 150 L CB 0.348 42.464 42.059 0.095 0.000 1.337 150 L HN 0.961 nan 8.230 nan 0.000 0.555 151 T N -1.015 113.633 114.554 0.157 0.000 2.649 151 T HA 0.204 4.557 4.350 0.004 0.000 0.305 151 T C -1.608 173.164 174.700 0.120 0.000 1.409 151 T CA -0.578 61.617 62.100 0.159 0.000 1.021 151 T CB 1.698 70.703 68.868 0.228 0.000 1.726 151 T HN -0.041 nan 8.240 nan 0.000 0.475 152 K N 2.534 122.983 120.400 0.081 0.000 2.423 152 K HA 0.421 4.743 4.320 0.004 0.000 0.234 152 K C -2.380 174.109 176.600 -0.185 0.000 1.051 152 K CA -2.191 54.096 56.287 -0.000 0.000 1.021 152 K CB 0.955 33.477 32.500 0.037 0.000 1.474 152 K HN 0.255 nan 8.250 nan 0.000 0.474 153 P HA 0.111 nan 4.420 nan 0.000 0.231 153 P C 0.112 176.742 177.300 -1.116 0.000 1.811 153 P CA -0.270 62.011 63.100 -1.365 0.000 1.051 153 P CB 0.676 31.744 31.700 -1.054 0.000 1.951 154 T N -0.078 114.142 114.554 -0.557 0.000 2.849 154 T HA -0.151 4.201 4.350 0.004 0.000 0.270 154 T C 1.128 175.748 174.700 -0.133 0.000 1.066 154 T CA 1.414 63.390 62.100 -0.207 0.000 1.130 154 T CB -0.631 68.233 68.868 -0.007 0.000 0.864 154 T HN 0.536 nan 8.240 nan 0.000 0.481 155 W N 1.117 122.398 121.300 -0.031 0.000 2.611 155 W HA 0.203 4.864 4.660 0.002 0.000 0.251 155 W C 1.117 177.619 176.519 -0.027 0.000 1.265 155 W CA 0.082 57.404 57.345 -0.038 0.000 1.295 155 W CB -0.820 28.605 29.460 -0.058 0.000 1.129 155 W HN 0.147 nan 8.180 nan 0.000 0.630 156 L N 0.874 121.867 121.223 -0.382 0.000 2.585 156 L HA 0.112 4.454 4.340 0.004 0.000 0.226 156 L C 0.283 177.162 176.870 0.015 0.000 1.113 156 L CA -0.090 54.625 54.840 -0.209 0.000 0.876 156 L CB -0.671 41.027 42.059 -0.602 0.000 1.072 156 L HN -0.235 nan 8.230 nan 0.000 0.468 157 D N 1.457 121.867 120.400 0.017 0.000 2.450 157 D HA 0.226 4.868 4.640 0.004 0.000 0.247 157 D C 1.269 177.517 176.300 -0.087 0.000 1.162 157 D CA 1.309 55.347 54.000 0.064 0.000 0.879 157 D CB 1.104 41.891 40.800 -0.022 0.000 1.163 157 D HN 0.292 nan 8.370 nan 0.000 0.472 158 G N 2.488 111.144 108.800 -0.240 0.000 2.176 158 G HA2 -0.296 3.666 3.960 0.004 0.000 0.253 158 G HA3 -0.296 3.666 3.960 0.004 0.000 0.253 158 G C 1.153 175.320 174.900 -1.222 0.000 0.979 158 G CA 0.100 44.725 45.100 -0.791 0.000 0.641 158 G HN 0.455 nan 8.290 nan 0.000 0.530 159 K N -0.364 119.692 120.400 -0.573 0.000 2.399 159 K HA 0.226 4.548 4.320 0.004 0.000 0.196 159 K C 0.192 176.626 176.600 -0.276 0.000 1.117 159 K CA 0.520 56.580 56.287 -0.379 0.000 0.965 159 K CB 0.650 33.103 32.500 -0.079 0.000 0.983 159 K HN 0.574 nan 8.250 nan 0.000 0.531 160 H N -0.448 118.752 119.070 0.216 0.000 2.667 160 H HA 0.305 4.863 4.556 0.003 0.000 0.353 160 H C -0.968 174.694 175.328 0.557 0.000 1.072 160 H CA -0.647 55.685 56.048 0.474 0.000 1.214 160 H CB 2.047 32.171 29.762 0.603 0.000 1.600 160 H HN -0.315 nan 8.280 nan 0.000 0.527 161 V N 4.407 124.668 119.914 0.579 0.000 2.415 161 V HA 0.052 4.174 4.120 0.004 0.000 0.267 161 V C 0.106 176.416 176.094 0.360 0.000 1.042 161 V CA -0.374 62.168 62.300 0.404 0.000 1.000 161 V CB 0.223 32.175 31.823 0.216 0.000 1.015 161 V HN 0.497 nan 8.190 nan 0.000 0.478 162 V N 7.061 127.081 119.914 0.177 0.000 2.555 162 V HA 0.231 4.353 4.120 0.004 0.000 0.286 162 V C 0.572 176.806 176.094 0.233 0.000 1.044 162 V CA 0.274 62.591 62.300 0.028 0.000 1.026 162 V CB 0.585 32.273 31.823 -0.224 0.000 0.981 162 V HN 0.945 nan 8.190 nan 0.000 0.480 163 F N 1.339 121.350 119.950 0.102 0.000 2.974 163 F HA 0.781 5.310 4.527 0.004 0.000 0.357 163 F C 0.452 176.352 175.800 0.167 0.000 1.114 163 F CA 0.047 58.130 58.000 0.138 0.000 1.099 163 F CB 0.153 39.165 39.000 0.019 0.000 1.205 163 F HN 0.596 nan 8.300 nan 0.000 0.535 164 G N 0.636 109.304 108.800 -0.221 0.000 2.608 164 G HA2 0.556 4.518 3.960 0.004 0.000 0.291 164 G HA3 0.556 4.518 3.960 0.004 0.000 0.291 164 G C -2.350 172.371 174.900 -0.298 0.000 1.425 164 G CA -0.906 43.965 45.100 -0.382 0.000 0.787 164 G HN 0.066 nan 8.290 nan 0.000 0.484 165 K N 0.315 120.414 120.400 -0.502 0.000 2.535 165 K HA 0.483 4.805 4.320 0.004 0.000 0.251 165 K C -0.730 175.604 176.600 -0.444 0.000 0.942 165 K CA -0.582 55.309 56.287 -0.659 0.000 0.798 165 K CB 1.916 33.913 32.500 -0.838 0.000 1.267 165 K HN 0.401 nan 8.250 nan 0.000 0.434 166 V N 6.392 126.098 119.914 -0.346 0.000 2.521 166 V HA 0.116 4.238 4.120 0.004 0.000 0.286 166 V C 1.656 177.639 176.094 -0.184 0.000 1.034 166 V CA 0.204 62.387 62.300 -0.194 0.000 1.045 166 V CB 0.383 32.143 31.823 -0.104 0.000 0.974 166 V HN 0.739 nan 8.190 nan 0.000 0.480 167 I N -0.050 120.445 120.570 -0.124 0.000 4.187 167 I HA 0.521 4.694 4.170 0.004 0.000 0.326 167 I C 0.259 176.345 176.117 -0.051 0.000 1.302 167 I CA 0.296 61.547 61.300 -0.082 0.000 1.196 167 I CB 0.803 38.783 38.000 -0.033 0.000 1.095 167 I HN 0.533 nan 8.210 nan 0.000 0.411 168 D N 0.431 120.808 120.400 -0.039 0.000 2.753 168 D HA 0.509 5.151 4.640 0.004 0.000 0.224 168 D C 0.327 176.627 176.300 -0.000 0.000 1.213 168 D CA 0.444 54.431 54.000 -0.021 0.000 0.833 168 D CB 2.203 42.991 40.800 -0.020 0.000 1.607 168 D HN 0.299 nan 8.370 nan 0.000 0.463 169 G N 2.935 111.739 108.800 0.008 0.000 2.130 169 G HA2 -0.236 3.726 3.960 0.004 0.000 0.216 169 G HA3 -0.236 3.726 3.960 0.004 0.000 0.216 169 G C 1.166 176.083 174.900 0.029 0.000 0.999 169 G CA 0.424 45.541 45.100 0.028 0.000 0.686 169 G HN 0.405 nan 8.290 nan 0.000 0.515 170 M N 1.005 120.613 119.600 0.013 0.000 2.267 170 M HA -0.112 4.370 4.480 0.004 0.000 0.263 170 M C 2.817 179.145 176.300 0.048 0.000 1.063 170 M CA 2.456 57.766 55.300 0.017 0.000 1.090 170 M CB -1.504 31.094 32.600 -0.004 0.000 1.392 170 M HN 0.714 nan 8.290 nan 0.000 0.422 171 T N -2.211 112.374 114.554 0.051 0.000 2.867 171 T HA -0.035 4.317 4.350 0.004 0.000 0.268 171 T C 1.835 176.579 174.700 0.072 0.000 1.057 171 T CA 1.163 63.315 62.100 0.087 0.000 1.136 171 T CB -0.832 68.075 68.868 0.064 0.000 0.874 171 T HN 0.174 nan 8.240 nan 0.000 0.466 172 V N 1.349 121.290 119.914 0.044 0.000 2.307 172 V HA -0.108 4.014 4.120 0.004 0.000 0.245 172 V C 2.940 179.024 176.094 -0.017 0.000 1.045 172 V CA 1.263 63.576 62.300 0.022 0.000 1.024 172 V CB -0.779 31.071 31.823 0.045 0.000 0.651 172 V HN 0.380 nan 8.190 nan 0.000 0.449 173 V N 0.025 119.934 119.914 -0.008 0.000 2.332 173 V HA -0.320 3.802 4.120 0.004 0.000 0.248 173 V C 2.494 178.588 176.094 0.000 0.000 1.055 173 V CA 2.579 64.847 62.300 -0.053 0.000 1.038 173 V CB -0.918 30.896 31.823 -0.016 0.000 0.651 173 V HN 0.683 nan 8.190 nan 0.000 0.450 174 H N 0.477 119.517 119.070 -0.050 0.000 2.353 174 H HA -0.108 4.450 4.556 0.003 0.000 0.300 174 H C 2.433 177.739 175.328 -0.036 0.000 1.090 174 H CA 1.812 57.841 56.048 -0.033 0.000 1.327 174 H CB -0.273 29.481 29.762 -0.013 0.000 1.383 174 H HN 0.354 nan 8.280 nan 0.000 0.508 175 S N -0.386 115.246 115.700 -0.113 0.000 2.383 175 S HA -0.112 4.360 4.470 0.004 0.000 0.229 175 S C 2.288 176.808 174.600 -0.133 0.000 1.030 175 S CA 1.364 59.473 58.200 -0.153 0.000 1.002 175 S CB -0.200 62.955 63.200 -0.074 0.000 0.829 175 S HN 0.407 nan 8.310 nan 0.000 0.467 176 I N 1.197 121.690 120.570 -0.129 0.000 2.233 176 I HA -0.140 4.032 4.170 0.004 0.000 0.243 176 I C 2.606 178.654 176.117 -0.116 0.000 1.093 176 I CA 1.114 62.325 61.300 -0.148 0.000 1.380 176 I CB -0.333 37.488 38.000 -0.298 0.000 1.067 176 I HN 0.319 nan 8.210 nan 0.000 0.413 177 E N 1.424 121.566 120.200 -0.096 0.000 2.171 177 E HA -0.232 4.120 4.350 0.004 0.000 0.197 177 E C 2.156 178.727 176.600 -0.048 0.000 0.997 177 E CA 1.182 57.559 56.400 -0.038 0.000 0.810 177 E CB -0.029 29.703 29.700 0.054 0.000 0.738 177 E HN 0.498 nan 8.360 nan 0.000 0.467 178 L N 0.938 122.091 121.223 -0.116 0.000 2.554 178 L HA -0.006 4.336 4.340 0.004 0.000 0.226 178 L C 0.913 177.744 176.870 -0.066 0.000 1.137 178 L CA -0.024 54.746 54.840 -0.116 0.000 0.863 178 L CB -0.020 41.909 42.059 -0.217 0.000 0.985 178 L HN 0.107 nan 8.230 nan 0.000 0.451 179 Q N 1.043 120.811 119.800 -0.053 0.000 2.364 179 Q HA 0.225 4.567 4.340 0.004 0.000 0.267 179 Q C 0.195 176.189 176.000 -0.010 0.000 0.999 179 Q CA -0.019 55.767 55.803 -0.028 0.000 0.886 179 Q CB 1.224 29.950 28.738 -0.020 0.000 1.243 179 Q HN 0.181 nan 8.270 nan 0.000 0.415 180 A N 2.829 125.647 122.820 -0.003 0.000 2.520 180 A HA 0.311 4.633 4.320 0.004 0.000 0.245 180 A C 0.386 177.981 177.584 0.017 0.000 1.072 180 A CA 0.196 52.237 52.037 0.007 0.000 0.761 180 A CB -0.095 18.910 19.000 0.008 0.000 1.004 180 A HN 0.717 nan 8.150 nan 0.000 0.499 181 T N 0.115 114.683 114.554 0.024 0.000 2.916 181 T HA 0.622 4.974 4.350 0.004 0.000 0.292 181 T C -0.342 174.383 174.700 0.042 0.000 1.055 181 T CA -0.385 61.737 62.100 0.036 0.000 1.009 181 T CB 1.461 70.353 68.868 0.040 0.000 1.118 181 T HN 0.712 nan 8.240 nan 0.000 0.497 182 D N 0.340 120.777 120.400 0.061 0.000 2.440 182 D HA 0.353 4.995 4.640 0.004 0.000 0.269 182 D C 1.632 177.971 176.300 0.064 0.000 1.249 182 D CA -0.289 53.753 54.000 0.070 0.000 1.055 182 D CB -0.338 40.522 40.800 0.099 0.000 1.104 182 D HN 0.730 nan 8.370 nan 0.000 0.561 183 G N -2.265 106.562 108.800 0.045 0.000 2.776 183 G HA2 -0.143 3.819 3.960 0.004 0.000 0.209 183 G HA3 -0.143 3.819 3.960 0.004 0.000 0.209 183 G C 0.831 175.653 174.900 -0.130 0.000 1.145 183 G CA 0.211 45.285 45.100 -0.043 0.000 0.791 183 G HN 0.549 nan 8.290 nan 0.000 0.530 184 H N 0.455 119.542 119.070 0.028 0.000 2.549 184 H HA 0.086 4.644 4.556 0.003 0.000 0.279 184 H C 0.345 175.701 175.328 0.045 0.000 1.018 184 H CA 0.310 56.381 56.048 0.038 0.000 1.175 184 H CB 0.671 30.459 29.762 0.043 0.000 1.485 184 H HN 0.282 nan 8.280 nan 0.000 0.543 185 D N 0.729 121.202 120.400 0.122 0.000 2.981 185 D HA -0.180 4.462 4.640 0.004 0.000 0.223 185 D C 0.488 176.840 176.300 0.086 0.000 1.151 185 D CA 0.565 54.617 54.000 0.086 0.000 0.827 185 D CB -1.000 39.846 40.800 0.077 0.000 1.101 185 D HN 0.348 nan 8.370 nan 0.000 0.426 186 R N 0.987 121.554 120.500 0.111 0.000 2.229 186 R HA 0.462 4.805 4.340 0.004 0.000 0.328 186 R C -2.759 173.584 176.300 0.071 0.000 1.009 186 R CA -1.514 54.644 56.100 0.097 0.000 0.864 186 R CB 0.878 31.243 30.300 0.109 0.000 1.085 186 R HN -0.240 nan 8.270 nan 0.000 0.453 187 P HA -0.046 nan 4.420 nan 0.000 0.264 187 P C 0.262 177.588 177.300 0.044 0.000 1.183 187 P CA 0.164 63.291 63.100 0.045 0.000 0.763 187 P CB 0.547 32.275 31.700 0.046 0.000 0.807 188 L N 0.869 122.113 121.223 0.035 0.000 2.156 188 L HA -0.036 4.306 4.340 0.004 0.000 0.208 188 L C 0.840 177.727 176.870 0.028 0.000 1.095 188 L CA 1.445 56.304 54.840 0.031 0.000 0.770 188 L CB -0.527 41.548 42.059 0.025 0.000 0.914 188 L HN 0.390 nan 8.230 nan 0.000 0.439 189 T N 0.850 115.420 114.554 0.027 0.000 2.824 189 T HA 0.173 4.525 4.350 0.004 0.000 0.280 189 T C 0.050 174.773 174.700 0.037 0.000 0.995 189 T CA -0.773 61.343 62.100 0.027 0.000 1.009 189 T CB 1.142 70.022 68.868 0.021 0.000 0.955 189 T HN 0.209 nan 8.240 nan 0.000 0.452 190 N N 1.574 120.298 118.700 0.040 0.000 2.411 190 N HA -0.019 4.723 4.740 0.004 0.000 0.261 190 N C -0.829 174.721 175.510 0.066 0.000 1.248 190 N CA -0.204 52.877 53.050 0.051 0.000 0.885 190 N CB 0.259 38.772 38.487 0.043 0.000 1.062 190 N HN 0.456 nan 8.380 nan 0.000 0.471 191 C N 2.655 122.014 119.300 0.098 0.000 2.206 191 C HA 0.361 4.823 4.460 0.004 0.000 0.324 191 C C 0.465 175.572 174.990 0.195 0.000 1.120 191 C CA -0.616 58.490 59.018 0.146 0.000 1.546 191 C CB -0.971 26.870 27.740 0.168 0.000 2.023 191 C HN 0.664 nan 8.230 nan 0.000 0.448 192 S N 2.186 117.967 115.700 0.135 0.000 2.549 192 S HA 0.594 5.066 4.470 0.004 0.000 0.297 192 S C -0.181 174.477 174.600 0.098 0.000 1.115 192 S CA -0.370 57.880 58.200 0.084 0.000 1.059 192 S CB 0.857 64.090 63.200 0.056 0.000 1.046 192 S HN 0.579 nan 8.310 nan 0.000 0.506 193 I N 4.014 124.590 120.570 0.011 0.000 2.291 193 I HA 0.212 4.384 4.170 0.004 0.000 0.292 193 I C 1.240 177.387 176.117 0.050 0.000 1.064 193 I CA -0.110 61.197 61.300 0.011 0.000 1.269 193 I CB 0.522 38.405 38.000 -0.195 0.000 1.418 193 I HN 0.711 nan 8.210 nan 0.000 0.485 194 I N 2.357 122.986 120.570 0.098 0.000 3.035 194 I HA 0.236 4.408 4.170 0.004 0.000 0.271 194 I C 0.470 176.650 176.117 0.106 0.000 1.190 194 I CA 0.597 61.950 61.300 0.089 0.000 1.472 194 I CB 0.070 38.123 38.000 0.088 0.000 1.116 194 I HN 0.483 nan 8.210 nan 0.000 0.443 195 N N 0.968 119.762 118.700 0.155 0.000 2.308 195 N HA 0.406 5.149 4.740 0.004 0.000 0.283 195 N C -1.264 174.353 175.510 0.178 0.000 1.105 195 N CA -0.223 52.932 53.050 0.175 0.000 0.840 195 N CB 2.325 40.957 38.487 0.241 0.000 1.633 195 N HN 0.339 nan 8.380 nan 0.000 0.476 196 S N 0.532 116.231 115.700 -0.003 0.000 2.632 196 S HA 1.011 5.483 4.470 0.004 0.000 0.289 196 S C -0.041 174.080 174.600 -0.799 0.000 1.115 196 S CA -0.352 57.652 58.200 -0.326 0.000 0.889 196 S CB 1.894 65.147 63.200 0.088 0.000 1.116 196 S HN 0.887 nan 8.310 nan 0.000 0.486 197 G N 0.300 108.263 108.800 -1.395 0.000 2.340 197 G HA2 0.520 4.482 3.960 0.004 0.000 0.299 197 G HA3 0.520 4.482 3.960 0.004 0.000 0.299 197 G C -2.081 172.463 174.900 -0.593 0.000 1.291 197 G CA -0.872 43.713 45.100 -0.859 0.000 0.841 197 G HN 0.965 nan 8.290 nan 0.000 0.500 198 K N -1.114 119.203 120.400 -0.138 0.000 2.166 198 K HA 0.855 5.177 4.320 0.004 0.000 0.245 198 K C -1.006 175.680 176.600 0.144 0.000 0.967 198 K CA -0.915 55.361 56.287 -0.018 0.000 0.863 198 K CB 2.472 34.943 32.500 -0.048 0.000 1.107 198 K HN 0.378 nan 8.250 nan 0.000 0.436 199 I N 1.811 122.442 120.570 0.103 0.000 2.447 199 I HA 0.151 4.323 4.170 0.004 0.000 0.287 199 I C -0.983 175.157 176.117 0.038 0.000 1.023 199 I CA -1.083 60.267 61.300 0.082 0.000 1.083 199 I CB 1.960 40.008 38.000 0.080 0.000 1.245 199 I HN 0.613 nan 8.210 nan 0.000 0.434 200 D N 5.303 125.720 120.400 0.027 0.000 2.424 200 D HA 0.162 4.804 4.640 0.004 0.000 0.244 200 D C -0.360 175.956 176.300 0.027 0.000 1.134 200 D CA 0.273 54.284 54.000 0.018 0.000 0.881 200 D CB 1.676 42.484 40.800 0.012 0.000 1.191 200 D HN 0.036 nan 8.370 nan 0.000 0.445 201 V N 5.073 125.003 119.914 0.027 0.000 2.313 201 V HA 0.089 4.211 4.120 0.004 0.000 0.278 201 V C 1.265 177.383 176.094 0.041 0.000 1.017 201 V CA -0.631 61.701 62.300 0.054 0.000 0.823 201 V CB 1.451 33.308 31.823 0.057 0.000 1.010 201 V HN 0.392 nan 8.190 nan 0.000 0.443 202 K N 2.051 122.477 120.400 0.043 0.000 2.031 202 K HA 0.044 4.366 4.320 0.004 0.000 0.205 202 K C 0.765 177.389 176.600 0.041 0.000 1.049 202 K CA 0.963 57.269 56.287 0.032 0.000 0.939 202 K CB 0.035 32.549 32.500 0.023 0.000 0.717 202 K HN 0.600 nan 8.250 nan 0.000 0.438 203 T N 4.260 118.853 114.554 0.064 0.000 2.770 203 T HA 0.328 4.680 4.350 0.004 0.000 0.297 203 T C -2.557 172.221 174.700 0.130 0.000 0.997 203 T CA -1.632 60.515 62.100 0.078 0.000 0.949 203 T CB 1.655 70.565 68.868 0.070 0.000 0.941 203 T HN -0.089 nan 8.240 nan 0.000 0.457 204 P HA 0.280 nan 4.420 nan 0.000 0.266 204 P C -0.735 176.641 177.300 0.126 0.000 1.195 204 P CA -0.373 62.746 63.100 0.031 0.000 0.768 204 P CB 0.197 31.890 31.700 -0.010 0.000 0.838 205 F N 0.077 120.019 119.950 -0.013 0.000 2.577 205 F HA 0.678 5.207 4.527 0.004 0.000 0.318 205 F C -0.828 174.972 175.800 -0.000 0.000 1.065 205 F CA -1.617 56.376 58.000 -0.012 0.000 0.929 205 F CB 0.708 39.692 39.000 -0.026 0.000 1.237 205 F HN -0.057 nan 8.300 nan 0.000 0.468 206 V N 2.930 122.924 119.914 0.135 0.000 2.583 206 V HA 0.315 4.437 4.120 0.004 0.000 0.287 206 V C -0.155 175.989 176.094 0.083 0.000 1.051 206 V CA -0.699 61.620 62.300 0.031 0.000 1.010 206 V CB 1.380 33.211 31.823 0.015 0.000 0.988 206 V HN 0.699 nan 8.190 nan 0.000 0.478 207 V N 4.955 124.879 119.914 0.017 0.000 2.350 207 V HA 0.257 4.379 4.120 0.004 0.000 0.276 207 V C 0.357 176.401 176.094 -0.083 0.000 1.028 207 V CA -0.673 61.648 62.300 0.035 0.000 0.860 207 V CB 1.107 33.000 31.823 0.116 0.000 0.990 207 V HN 0.885 nan 8.190 nan 0.000 0.453 208 E N 4.814 124.988 120.200 -0.044 0.000 2.366 208 E HA 0.308 4.660 4.350 0.004 0.000 0.266 208 E C -0.785 175.739 176.600 -0.126 0.000 1.015 208 E CA 0.193 56.547 56.400 -0.077 0.000 0.906 208 E CB 1.048 30.735 29.700 -0.022 0.000 0.979 208 E HN 0.504 nan 8.360 nan 0.000 0.443 209 I N 2.326 122.785 120.570 -0.185 0.000 2.466 209 I HA 0.227 4.399 4.170 0.004 0.000 0.289 209 I C -0.115 175.960 176.117 -0.071 0.000 1.026 209 I CA -0.677 60.471 61.300 -0.253 0.000 1.078 209 I CB 1.810 39.497 38.000 -0.521 0.000 1.249 209 I HN 0.519 nan 8.210 nan 0.000 0.429 210 A N 4.721 127.504 122.820 -0.061 0.000 2.567 210 A HA 0.126 4.448 4.320 0.004 0.000 0.240 210 A C 0.554 178.174 177.584 0.060 0.000 1.053 210 A CA 0.433 52.477 52.037 0.011 0.000 0.755 210 A CB -0.183 18.825 19.000 0.013 0.000 0.978 210 A HN 0.946 nan 8.150 nan 0.000 0.507 211 D N -0.424 120.019 120.400 0.072 0.000 3.076 211 D HA -0.167 4.475 4.640 0.004 0.000 0.218 211 D C 0.159 176.516 176.300 0.096 0.000 1.156 211 D CA 1.360 55.401 54.000 0.068 0.000 0.921 211 D CB -1.974 38.852 40.800 0.044 0.000 1.113 211 D HN 0.822 nan 8.370 nan 0.000 0.418 212 W N 0.000 121.269 121.300 -0.051 0.000 2.388 212 W HA 0.000 4.662 4.660 0.003 0.000 0.303 212 W CA 0.000 57.313 57.345 -0.053 0.000 1.226 212 W CB 0.000 29.408 29.460 -0.086 0.000 1.126 212 W HN 0.000 nan 8.180 nan 0.000 0.535