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 1hfa_1_A DATA FIRST_RESID 19 DATA SEQUENCE GSAVSKTVCK ATTHEIMGPK KKHLDYLIQC TNEMNVNIPQ LADSLFERTT DATA SEQUENCE NSSWVVVFKS LITTHHLMVY GNERFIQYLA SRNTLFNLSN FLDKSGLQGY DATA SEQUENCE DMSTFIRRYS RYLNEKAVSY RQVAFDFTKV KRGADGVMRT MNTEKLLKTV DATA SEQUENCE PIIQNQMDAL LDFNVNSNEL TNGVINAAFM LLFKDAIRLF AAYNEGIINL DATA SEQUENCE LEKYFDMKKN QCKEGLDIYK KFLTRMTRIS EFLKVAEQVG IDRGDIPDLS DATA SEQUENCE QAPSSLLDAL EQH 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 19 G C 0.000 174.922 174.900 0.036 0.000 0.946 19 G CA 0.000 45.123 45.100 0.039 0.000 0.502 20 S N 0.726 116.442 115.700 0.027 0.000 2.370 20 S HA -0.031 4.440 4.470 0.001 0.000 0.226 20 S C 2.619 177.227 174.600 0.014 0.000 1.033 20 S CA 2.546 60.756 58.200 0.016 0.000 1.011 20 S CB -0.626 62.579 63.200 0.009 0.000 0.852 20 S HN 1.270 nan 8.310 nan 0.000 0.457 21 A N 0.445 123.286 122.820 0.034 0.000 1.972 21 A HA 0.009 4.329 4.320 0.001 0.000 0.219 21 A C 2.275 179.895 177.584 0.060 0.000 1.169 21 A CA 1.610 53.665 52.037 0.030 0.000 0.635 21 A CB -0.769 18.288 19.000 0.095 0.000 0.810 21 A HN 0.449 nan 8.150 nan 0.000 0.446 22 V N -0.159 119.828 119.914 0.121 0.000 2.307 22 V HA -0.191 3.930 4.120 0.001 0.000 0.245 22 V C 2.887 179.019 176.094 0.063 0.000 1.045 22 V CA 2.304 64.688 62.300 0.140 0.000 1.024 22 V CB -0.699 31.190 31.823 0.110 0.000 0.651 22 V HN 0.726 nan 8.190 nan 0.000 0.449 23 S N -0.537 115.184 115.700 0.034 0.000 2.387 23 S HA -0.184 4.286 4.470 0.001 0.000 0.226 23 S C 2.055 176.644 174.600 -0.019 0.000 1.026 23 S CA 1.411 59.621 58.200 0.016 0.000 0.972 23 S CB -0.224 62.988 63.200 0.019 0.000 0.814 23 S HN 0.576 nan 8.310 nan 0.000 0.477 24 K N 0.052 120.427 120.400 -0.042 0.000 2.097 24 K HA -0.025 4.296 4.320 0.001 0.000 0.205 24 K C 2.147 178.655 176.600 -0.152 0.000 1.050 24 K CA 1.709 57.944 56.287 -0.087 0.000 0.938 24 K CB -0.379 32.062 32.500 -0.099 0.000 0.718 24 K HN 0.391 nan 8.250 nan 0.000 0.442 25 T N 0.760 115.218 114.554 -0.160 0.000 2.867 25 T HA -0.079 4.272 4.350 0.001 0.000 0.268 25 T C 1.903 176.514 174.700 -0.149 0.000 1.057 25 T CA 0.826 62.794 62.100 -0.220 0.000 1.136 25 T CB -0.036 68.730 68.868 -0.170 0.000 0.874 25 T HN -0.057 nan 8.240 nan 0.000 0.466 26 V N 0.989 120.865 119.914 -0.063 0.000 2.343 26 V HA -0.205 3.916 4.120 0.001 0.000 0.247 26 V C 2.781 178.836 176.094 -0.065 0.000 1.051 26 V CA 1.408 63.688 62.300 -0.034 0.000 1.036 26 V CB -0.705 31.122 31.823 0.007 0.000 0.654 26 V HN 0.602 nan 8.190 nan 0.000 0.451 27 C N -0.248 119.004 119.300 -0.080 0.000 2.425 27 C HA -0.133 4.327 4.460 0.001 0.000 0.277 27 C C 2.667 177.580 174.990 -0.128 0.000 1.280 27 C CA 0.761 59.730 59.018 -0.081 0.000 1.744 27 C CB -1.031 26.670 27.740 -0.064 0.000 1.989 27 C HN 0.534 nan 8.230 nan 0.000 0.491 28 K N 1.220 121.478 120.400 -0.236 0.000 2.211 28 K HA -0.039 4.282 4.320 0.001 0.000 0.203 28 K C 2.081 178.542 176.600 -0.233 0.000 1.050 28 K CA 1.396 57.467 56.287 -0.361 0.000 0.945 28 K CB -0.227 31.764 32.500 -0.848 0.000 0.732 28 K HN 0.493 nan 8.250 nan 0.000 0.451 29 A N 1.261 123.986 122.820 -0.158 0.000 2.119 29 A HA -0.054 4.267 4.320 0.001 0.000 0.216 29 A C 1.616 179.184 177.584 -0.027 0.000 1.152 29 A CA 1.268 53.296 52.037 -0.016 0.000 0.708 29 A CB -0.222 18.782 19.000 0.007 0.000 0.805 29 A HN 0.348 nan 8.150 nan 0.000 0.460 30 T N -1.400 113.119 114.554 -0.058 0.000 3.293 30 T HA 0.299 4.650 4.350 0.001 0.000 0.276 30 T C 0.491 175.126 174.700 -0.107 0.000 1.003 30 T CA 0.257 62.313 62.100 -0.073 0.000 0.916 30 T CB -0.927 67.903 68.868 -0.063 0.000 1.134 30 T HN 0.381 nan 8.240 nan 0.000 0.530 31 T N -0.815 113.692 114.554 -0.079 0.000 2.701 31 T HA 0.155 4.505 4.350 0.001 0.000 0.303 31 T C 0.856 175.486 174.700 -0.116 0.000 1.030 31 T CA -0.135 61.928 62.100 -0.060 0.000 1.010 31 T CB 0.293 69.158 68.868 -0.005 0.000 1.007 31 T HN 0.357 nan 8.240 nan 0.000 0.532 32 H N -0.776 118.245 119.070 -0.082 0.000 2.563 32 H HA 0.169 4.725 4.556 0.001 0.000 0.272 32 H C 1.046 176.299 175.328 -0.126 0.000 1.005 32 H CA 0.676 56.654 56.048 -0.115 0.000 1.171 32 H CB -0.043 29.669 29.762 -0.084 0.000 1.351 32 H HN 0.729 nan 8.280 nan 0.000 0.602 33 E N 1.212 121.412 120.200 -0.001 0.000 2.373 33 E HA 0.032 4.383 4.350 0.001 0.000 0.267 33 E C -0.369 176.187 176.600 -0.073 0.000 1.032 33 E CA -0.390 55.998 56.400 -0.020 0.000 0.889 33 E CB 0.646 30.342 29.700 -0.007 0.000 0.984 33 E HN 0.315 nan 8.360 nan 0.000 0.425 34 I N 6.714 127.253 120.570 -0.051 0.000 2.204 34 I HA 0.137 4.308 4.170 0.001 0.000 0.291 34 I C -0.008 176.095 176.117 -0.022 0.000 1.153 34 I CA 0.025 61.295 61.300 -0.049 0.000 1.546 34 I CB -0.840 37.182 38.000 0.038 0.000 1.490 34 I HN 0.465 nan 8.210 nan 0.000 0.697 35 M N 1.433 121.003 119.600 -0.051 0.000 2.603 35 M HA 0.671 5.151 4.480 0.001 0.000 0.275 35 M C -0.221 176.040 176.300 -0.066 0.000 1.226 35 M CA -0.801 54.472 55.300 -0.044 0.000 0.870 35 M CB 1.247 33.827 32.600 -0.033 0.000 1.716 35 M HN 0.128 nan 8.290 nan 0.000 0.482 36 G N 1.052 109.811 108.800 -0.068 0.000 2.699 36 G HA2 0.522 4.483 3.960 0.001 0.000 0.246 36 G HA3 0.522 4.483 3.960 0.001 0.000 0.246 36 G C -2.800 172.062 174.900 -0.063 0.000 1.219 36 G CA -1.016 44.038 45.100 -0.076 0.000 0.866 36 G HN 0.550 nan 8.290 nan 0.000 0.572 37 P HA 0.111 nan 4.420 nan 0.000 0.266 37 P C -0.165 177.094 177.300 -0.068 0.000 1.195 37 P CA 0.133 63.211 63.100 -0.038 0.000 0.768 37 P CB 0.499 32.174 31.700 -0.043 0.000 0.838 38 K N 2.292 122.668 120.400 -0.040 0.000 2.326 38 K HA 0.031 4.352 4.320 0.001 0.000 0.275 38 K C 1.438 177.937 176.600 -0.169 0.000 1.018 38 K CA -0.269 55.942 56.287 -0.126 0.000 0.962 38 K CB 0.583 32.956 32.500 -0.211 0.000 0.953 38 K HN 0.390 nan 8.250 nan 0.000 0.475 39 K N 3.293 123.587 120.400 -0.176 0.000 2.074 39 K HA -0.267 4.054 4.320 0.001 0.000 0.209 39 K C 1.812 178.323 176.600 -0.147 0.000 1.048 39 K CA 2.119 58.307 56.287 -0.165 0.000 0.926 39 K CB 0.049 32.469 32.500 -0.132 0.000 0.713 39 K HN 0.580 nan 8.250 nan 0.000 0.444 40 K N -0.609 119.663 120.400 -0.214 0.000 2.063 40 K HA -0.204 4.117 4.320 0.001 0.000 0.208 40 K C 1.786 178.321 176.600 -0.109 0.000 1.048 40 K CA 1.734 57.901 56.287 -0.200 0.000 0.928 40 K CB -0.397 31.934 32.500 -0.282 0.000 0.713 40 K HN 0.263 nan 8.250 nan 0.000 0.442 41 H N 1.144 120.195 119.070 -0.031 0.000 2.333 41 H HA 0.022 4.579 4.556 0.001 0.000 0.302 41 H C 2.338 177.680 175.328 0.022 0.000 1.075 41 H CA 1.369 57.407 56.048 -0.016 0.000 1.348 41 H CB -0.454 29.280 29.762 -0.047 0.000 1.393 41 H HN 0.133 nan 8.280 nan 0.000 0.509 42 L N 0.698 121.957 121.223 0.061 0.000 2.043 42 L HA -0.214 4.127 4.340 0.001 0.000 0.212 42 L C 2.112 179.022 176.870 0.067 0.000 1.075 42 L CA 1.414 56.259 54.840 0.008 0.000 0.752 42 L CB -0.303 41.619 42.059 -0.227 0.000 0.891 42 L HN 0.158 nan 8.230 nan 0.000 0.432 43 D N -1.173 119.255 120.400 0.047 0.000 2.144 43 D HA -0.224 4.417 4.640 0.001 0.000 0.200 43 D C 1.897 178.244 176.300 0.078 0.000 0.978 43 D CA 1.165 55.194 54.000 0.048 0.000 0.833 43 D CB -0.226 40.584 40.800 0.018 0.000 0.961 43 D HN 0.319 nan 8.370 nan 0.000 0.470 44 Y N 1.372 121.678 120.300 0.009 0.000 2.145 44 Y HA -0.162 4.389 4.550 0.001 0.000 0.286 44 Y C 2.207 178.110 175.900 0.004 0.000 1.145 44 Y CA 1.343 59.452 58.100 0.015 0.000 1.148 44 Y CB -0.278 38.205 38.460 0.038 0.000 0.981 44 Y HN -0.096 nan 8.280 nan 0.000 0.507 45 L N -0.495 120.829 121.223 0.168 0.000 2.083 45 L HA -0.238 4.103 4.340 0.001 0.000 0.209 45 L C 2.362 179.198 176.870 -0.057 0.000 1.083 45 L CA 1.318 56.185 54.840 0.045 0.000 0.752 45 L CB -0.558 41.531 42.059 0.050 0.000 0.899 45 L HN 0.285 nan 8.230 nan 0.000 0.433 46 I N -0.466 120.089 120.570 -0.025 0.000 2.226 46 I HA -0.295 3.876 4.170 0.001 0.000 0.245 46 I C 2.707 178.778 176.117 -0.076 0.000 1.100 46 I CA 1.048 62.325 61.300 -0.040 0.000 1.374 46 I CB -0.159 37.851 38.000 0.016 0.000 1.057 46 I HN 0.305 nan 8.210 nan 0.000 0.413 47 Q N 0.680 120.414 119.800 -0.109 0.000 2.084 47 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 47 Q C 2.331 178.224 176.000 -0.179 0.000 0.978 47 Q CA 2.091 57.804 55.803 -0.150 0.000 0.844 47 Q CB -0.562 28.047 28.738 -0.214 0.000 0.898 47 Q HN 0.529 nan 8.270 nan 0.000 0.426 48 C N 0.022 119.180 119.300 -0.236 0.000 2.401 48 C HA -0.186 4.274 4.460 0.001 0.000 0.276 48 C C 2.753 177.685 174.990 -0.096 0.000 1.233 48 C CA 1.719 60.628 59.018 -0.181 0.000 1.753 48 C CB -1.671 25.984 27.740 -0.141 0.000 2.029 48 C HN 0.821 nan 8.230 nan 0.000 0.478 49 T N -0.988 113.515 114.554 -0.084 0.000 2.962 49 T HA -0.099 4.252 4.350 0.001 0.000 0.270 49 T C 1.289 175.976 174.700 -0.021 0.000 1.088 49 T CA 1.445 63.522 62.100 -0.039 0.000 1.127 49 T CB -0.482 68.352 68.868 -0.055 0.000 0.883 49 T HN 0.513 nan 8.240 nan 0.000 0.493 50 N N 1.302 119.978 118.700 -0.040 0.000 2.398 50 N HA 0.057 4.798 4.740 0.001 0.000 0.188 50 N C -0.117 175.376 175.510 -0.029 0.000 1.122 50 N CA 0.347 53.381 53.050 -0.026 0.000 0.866 50 N CB 0.193 38.664 38.487 -0.028 0.000 0.970 50 N HN 0.579 nan 8.380 nan 0.000 0.462 51 E N 0.659 120.835 120.200 -0.041 0.000 2.146 51 E HA 0.174 4.525 4.350 0.001 0.000 0.282 51 E C 0.991 177.578 176.600 -0.022 0.000 0.989 51 E CA -0.240 56.137 56.400 -0.037 0.000 0.799 51 E CB 1.531 31.198 29.700 -0.054 0.000 1.088 51 E HN 0.107 nan 8.360 nan 0.000 0.397 52 M N 1.899 121.491 119.600 -0.014 0.000 2.346 52 M HA -0.190 4.291 4.480 0.001 0.000 0.263 52 M C 0.950 177.244 176.300 -0.010 0.000 1.064 52 M CA 1.431 56.726 55.300 -0.008 0.000 1.083 52 M CB -0.239 32.358 32.600 -0.005 0.000 1.399 52 M HN 0.266 nan 8.290 nan 0.000 0.435 53 N N -0.599 118.093 118.700 -0.013 0.000 2.336 53 N HA 0.092 4.833 4.740 0.001 0.000 0.189 53 N C -0.429 175.072 175.510 -0.014 0.000 1.113 53 N CA 0.075 53.118 53.050 -0.012 0.000 0.858 53 N CB 0.510 38.991 38.487 -0.010 0.000 0.970 53 N HN -0.004 nan 8.380 nan 0.000 0.471 54 V N 1.300 121.203 119.914 -0.019 0.000 2.649 54 V HA 0.078 4.198 4.120 0.001 0.000 0.292 54 V C 0.401 176.482 176.094 -0.021 0.000 1.055 54 V CA -0.769 61.520 62.300 -0.018 0.000 1.023 54 V CB 1.320 33.128 31.823 -0.025 0.000 0.992 54 V HN 0.272 nan 8.190 nan 0.000 0.480 55 N N 4.521 123.207 118.700 -0.023 0.000 2.439 55 N HA 0.106 4.846 4.740 0.001 0.000 0.243 55 N C 0.963 176.431 175.510 -0.070 0.000 1.088 55 N CA -0.438 52.584 53.050 -0.046 0.000 0.940 55 N CB 0.810 39.273 38.487 -0.039 0.000 1.180 55 N HN 0.532 nan 8.380 nan 0.000 0.505 56 I N 4.990 125.499 120.570 -0.102 0.000 2.208 56 I HA -0.174 3.997 4.170 0.001 0.000 0.245 56 I C -0.734 175.223 176.117 -0.266 0.000 1.097 56 I CA 1.180 62.406 61.300 -0.124 0.000 1.363 56 I CB -2.052 35.876 38.000 -0.121 0.000 1.051 56 I HN 0.444 nan 8.210 nan 0.000 0.413 57 P HA -0.150 nan 4.420 nan 0.000 0.218 57 P C 1.734 178.959 177.300 -0.124 0.000 1.149 57 P CA 1.341 64.135 63.100 -0.510 0.000 0.817 57 P CB -0.035 31.397 31.700 -0.448 0.000 0.785 58 Q N -1.160 118.597 119.800 -0.072 0.000 2.083 58 Q HA -0.122 4.219 4.340 0.001 0.000 0.198 58 Q C 2.055 178.084 176.000 0.047 0.000 0.969 58 Q CA 0.842 56.649 55.803 0.006 0.000 0.838 58 Q CB -0.832 27.910 28.738 0.007 0.000 0.900 58 Q HN 0.167 nan 8.270 nan 0.000 0.436 59 L N 1.190 122.440 121.223 0.045 0.000 1.989 59 L HA -0.184 4.157 4.340 0.001 0.000 0.211 59 L C 2.233 179.194 176.870 0.152 0.000 1.071 59 L CA 2.330 57.227 54.840 0.096 0.000 0.749 59 L CB -1.044 41.081 42.059 0.111 0.000 0.890 59 L HN 0.144 nan 8.230 nan 0.000 0.431 60 A N -0.979 121.955 122.820 0.190 0.000 1.917 60 A HA -0.273 4.048 4.320 0.001 0.000 0.219 60 A C 2.098 179.847 177.584 0.275 0.000 1.182 60 A CA 2.140 54.316 52.037 0.233 0.000 0.633 60 A CB -0.934 18.268 19.000 0.337 0.000 0.819 60 A HN 0.609 nan 8.150 nan 0.000 0.448 61 D N -0.285 120.296 120.400 0.301 0.000 2.149 61 D HA -0.056 4.584 4.640 0.001 0.000 0.201 61 D C 2.293 178.738 176.300 0.242 0.000 0.972 61 D CA 1.455 55.663 54.000 0.346 0.000 0.835 61 D CB -0.191 40.721 40.800 0.187 0.000 0.966 61 D HN 0.456 nan 8.370 nan 0.000 0.476 62 S N 0.473 116.263 115.700 0.151 0.000 2.419 62 S HA -0.088 4.383 4.470 0.001 0.000 0.233 62 S C 2.196 176.856 174.600 0.099 0.000 1.016 62 S CA 0.507 58.773 58.200 0.111 0.000 0.974 62 S CB -0.087 63.158 63.200 0.075 0.000 0.786 62 S HN 0.262 nan 8.310 nan 0.000 0.492 63 L N -0.419 120.848 121.223 0.073 0.000 2.095 63 L HA 0.065 4.406 4.340 0.001 0.000 0.204 63 L C 2.091 178.970 176.870 0.016 0.000 1.080 63 L CA 0.948 55.793 54.840 0.009 0.000 0.759 63 L CB -0.493 41.546 42.059 -0.034 0.000 0.914 63 L HN 0.212 nan 8.230 nan 0.000 0.439 64 F N 0.581 120.643 119.950 0.187 0.000 2.126 64 F HA -0.265 4.262 4.527 0.001 0.000 0.299 64 F C 2.647 178.529 175.800 0.136 0.000 1.096 64 F CA 1.791 59.897 58.000 0.178 0.000 1.255 64 F CB -0.560 38.483 39.000 0.072 0.000 0.997 64 F HN 0.185 nan 8.300 nan 0.000 0.479 65 E N 0.395 120.761 120.200 0.277 0.000 2.077 65 E HA -0.226 4.124 4.350 0.001 0.000 0.193 65 E C 2.276 178.955 176.600 0.132 0.000 0.989 65 E CA 0.995 57.500 56.400 0.175 0.000 0.800 65 E CB 0.029 29.805 29.700 0.128 0.000 0.746 65 E HN 0.137 nan 8.360 nan 0.000 0.452 66 R N 0.165 120.729 120.500 0.106 0.000 2.159 66 R HA -0.092 4.248 4.340 0.001 0.000 0.237 66 R C 2.383 178.723 176.300 0.067 0.000 1.131 66 R CA 1.638 57.776 56.100 0.062 0.000 0.982 66 R CB -1.151 29.165 30.300 0.026 0.000 0.868 66 R HN 0.420 nan 8.270 nan 0.000 0.453 67 T N -2.265 112.359 114.554 0.116 0.000 3.148 67 T HA -0.012 4.339 4.350 0.001 0.000 0.253 67 T C 1.380 176.159 174.700 0.131 0.000 1.134 67 T CA 0.923 63.081 62.100 0.096 0.000 1.051 67 T CB -0.141 68.817 68.868 0.150 0.000 0.959 67 T HN 0.266 nan 8.240 nan 0.000 0.525 68 T N -1.365 113.277 114.554 0.146 0.000 3.086 68 T HA 0.178 4.529 4.350 0.001 0.000 0.250 68 T C 0.707 175.494 174.700 0.145 0.000 1.074 68 T CA -0.631 61.560 62.100 0.151 0.000 0.988 68 T CB -0.339 68.606 68.868 0.128 0.000 0.988 68 T HN 0.340 nan 8.240 nan 0.000 0.530 69 N N 1.945 120.721 118.700 0.125 0.000 2.415 69 N HA 0.012 4.753 4.740 0.001 0.000 0.248 69 N C 1.412 177.042 175.510 0.201 0.000 1.271 69 N CA 0.706 53.829 53.050 0.121 0.000 0.913 69 N CB 1.448 39.970 38.487 0.058 0.000 1.129 69 N HN 0.413 nan 8.380 nan 0.000 0.444 70 S N 0.196 116.005 115.700 0.181 0.000 2.470 70 S HA -0.042 4.428 4.470 0.001 0.000 0.225 70 S C 0.914 175.680 174.600 0.278 0.000 1.006 70 S CA -0.136 58.186 58.200 0.203 0.000 0.934 70 S CB -0.043 63.226 63.200 0.116 0.000 0.778 70 S HN 0.481 nan 8.310 nan 0.000 0.517 71 S N 2.132 117.972 115.700 0.233 0.000 2.489 71 S HA 0.224 4.695 4.470 0.001 0.000 0.277 71 S C 1.111 175.862 174.600 0.251 0.000 1.230 71 S CA -0.623 57.712 58.200 0.225 0.000 1.053 71 S CB 0.129 63.401 63.200 0.121 0.000 0.955 71 S HN 0.637 nan 8.310 nan 0.000 0.488 72 W N 5.462 126.942 121.300 0.300 0.000 2.325 72 W HA -0.132 4.528 4.660 0.001 0.000 0.299 72 W C 0.877 177.500 176.519 0.173 0.000 1.215 72 W CA 1.458 58.966 57.345 0.271 0.000 1.244 72 W CB -1.382 28.271 29.460 0.321 0.000 1.140 72 W HN 0.518 nan 8.180 nan 0.000 0.523 73 V N 1.961 121.364 119.914 -0.850 0.000 2.307 73 V HA -0.314 3.806 4.120 0.001 0.000 0.245 73 V C 2.712 178.583 176.094 -0.371 0.000 1.045 73 V CA 2.133 63.861 62.300 -0.953 0.000 1.024 73 V CB -1.440 29.804 31.823 -0.965 0.000 0.651 73 V HN 0.095 nan 8.190 nan 0.000 0.449 74 V N -0.073 119.637 119.914 -0.341 0.000 2.287 74 V HA -0.240 3.880 4.120 0.001 0.000 0.248 74 V C 2.460 178.490 176.094 -0.106 0.000 1.053 74 V CA 2.091 64.240 62.300 -0.252 0.000 1.027 74 V CB -0.532 31.105 31.823 -0.310 0.000 0.646 74 V HN 0.408 nan 8.190 nan 0.000 0.447 75 V N -1.051 118.820 119.914 -0.071 0.000 2.307 75 V HA -0.221 3.900 4.120 0.001 0.000 0.245 75 V C 2.221 178.319 176.094 0.006 0.000 1.045 75 V CA 2.086 64.331 62.300 -0.092 0.000 1.024 75 V CB -0.713 30.941 31.823 -0.282 0.000 0.651 75 V HN 0.480 nan 8.190 nan 0.000 0.449 76 F N 1.234 121.161 119.950 -0.039 0.000 2.146 76 F HA -0.101 4.426 4.527 0.001 0.000 0.298 76 F C 2.302 178.131 175.800 0.049 0.000 1.096 76 F CA 1.536 59.583 58.000 0.077 0.000 1.275 76 F CB -0.528 38.622 39.000 0.251 0.000 1.008 76 F HN 0.111 nan 8.300 nan 0.000 0.480 77 K N -0.873 119.624 120.400 0.163 0.000 2.147 77 K HA -0.143 4.178 4.320 0.001 0.000 0.205 77 K C 2.418 179.060 176.600 0.070 0.000 1.049 77 K CA 1.343 57.666 56.287 0.061 0.000 0.936 77 K CB -0.389 32.091 32.500 -0.033 0.000 0.722 77 K HN 0.120 nan 8.250 nan 0.000 0.446 78 S N 0.782 116.510 115.700 0.046 0.000 2.383 78 S HA -0.019 4.451 4.470 0.001 0.000 0.227 78 S C 1.815 176.431 174.600 0.028 0.000 1.026 78 S CA 0.742 58.956 58.200 0.024 0.000 0.981 78 S CB -0.086 63.112 63.200 -0.005 0.000 0.818 78 S HN 0.179 nan 8.310 nan 0.000 0.472 79 L N 0.805 122.047 121.223 0.032 0.000 2.056 79 L HA -0.024 4.317 4.340 0.001 0.000 0.207 79 L C 2.342 179.363 176.870 0.250 0.000 1.078 79 L CA 1.146 55.984 54.840 -0.004 0.000 0.749 79 L CB -0.521 41.548 42.059 0.017 0.000 0.901 79 L HN 0.337 nan 8.230 nan 0.000 0.433 80 I N -0.484 120.317 120.570 0.385 0.000 2.179 80 I HA -0.286 3.885 4.170 0.001 0.000 0.242 80 I C 2.518 178.796 176.117 0.269 0.000 1.088 80 I CA 1.564 63.096 61.300 0.386 0.000 1.357 80 I CB -0.582 37.543 38.000 0.207 0.000 1.051 80 I HN 0.258 nan 8.210 nan 0.000 0.409 81 T N 0.045 114.701 114.554 0.169 0.000 2.720 81 T HA -0.182 4.169 4.350 0.001 0.000 0.268 81 T C 1.903 176.707 174.700 0.174 0.000 1.037 81 T CA 2.068 64.246 62.100 0.131 0.000 1.144 81 T CB -0.401 68.510 68.868 0.071 0.000 0.864 81 T HN 0.383 nan 8.240 nan 0.000 0.444 82 T N 0.585 115.258 114.554 0.198 0.000 2.708 82 T HA -0.151 4.200 4.350 0.001 0.000 0.266 82 T C 1.690 176.595 174.700 0.343 0.000 1.037 82 T CA 1.409 63.677 62.100 0.281 0.000 1.146 82 T CB -0.470 68.568 68.868 0.283 0.000 0.865 82 T HN 0.613 nan 8.240 nan 0.000 0.435 83 H N -0.494 118.695 119.070 0.197 0.000 2.319 83 H HA -0.175 4.382 4.556 0.001 0.000 0.299 83 H C 2.513 177.965 175.328 0.206 0.000 1.092 83 H CA 1.841 58.007 56.048 0.196 0.000 1.302 83 H CB -0.051 29.865 29.762 0.256 0.000 1.373 83 H HN 0.441 nan 8.280 nan 0.000 0.497 84 H N 0.274 119.444 119.070 0.165 0.000 2.387 84 H HA -0.094 4.463 4.556 0.001 0.000 0.299 84 H C 2.401 177.802 175.328 0.122 0.000 1.099 84 H CA 1.652 57.776 56.048 0.127 0.000 1.315 84 H CB -0.129 29.706 29.762 0.121 0.000 1.380 84 H HN 0.285 nan 8.280 nan 0.000 0.513 85 L N -0.632 120.651 121.223 0.099 0.000 2.141 85 L HA -0.150 4.191 4.340 0.001 0.000 0.209 85 L C 2.349 179.190 176.870 -0.048 0.000 1.094 85 L CA 0.993 55.735 54.840 -0.164 0.000 0.763 85 L CB -0.273 41.389 42.059 -0.662 0.000 0.908 85 L HN 0.419 nan 8.230 nan 0.000 0.437 86 M N -1.251 118.448 119.600 0.166 0.000 2.319 86 M HA -0.118 4.363 4.480 0.001 0.000 0.265 86 M C 2.060 178.388 176.300 0.046 0.000 1.068 86 M CA 1.076 56.508 55.300 0.220 0.000 1.118 86 M CB 0.046 32.797 32.600 0.252 0.000 1.395 86 M HN 0.094 nan 8.290 nan 0.000 0.435 87 V N -1.816 118.051 119.914 -0.078 0.000 2.599 87 V HA -0.152 3.969 4.120 0.001 0.000 0.245 87 V C 1.203 176.983 176.094 -0.524 0.000 1.046 87 V CA 1.361 63.461 62.300 -0.334 0.000 1.065 87 V CB -0.378 31.114 31.823 -0.551 0.000 0.703 87 V HN 0.362 nan 8.190 nan 0.000 0.464 88 Y N 0.268 120.449 120.300 -0.198 0.000 2.430 88 Y HA 0.538 5.088 4.550 0.001 0.000 0.248 88 Y C 1.566 177.396 175.900 -0.117 0.000 1.108 88 Y CA -0.202 57.782 58.100 -0.194 0.000 1.264 88 Y CB -0.002 38.252 38.460 -0.343 0.000 1.172 88 Y HN 0.227 nan 8.280 nan 0.000 0.520 89 G N 0.249 109.047 108.800 -0.002 0.000 2.562 89 G HA2 0.027 3.988 3.960 0.001 0.000 0.275 89 G HA3 0.027 3.988 3.960 0.001 0.000 0.275 89 G C -0.269 174.638 174.900 0.013 0.000 1.196 89 G CA -0.583 44.502 45.100 -0.024 0.000 0.908 89 G HN 0.083 nan 8.290 nan 0.000 0.524 90 N N -0.332 118.379 118.700 0.019 0.000 2.441 90 N HA -0.085 4.655 4.740 0.001 0.000 0.251 90 N C 1.187 176.736 175.510 0.065 0.000 1.242 90 N CA 0.155 53.228 53.050 0.039 0.000 0.898 90 N CB 0.957 39.465 38.487 0.035 0.000 1.100 90 N HN 0.721 nan 8.380 nan 0.000 0.443 91 E N 2.514 122.743 120.200 0.049 0.000 2.331 91 E HA -0.219 4.131 4.350 0.001 0.000 0.199 91 E C 1.711 178.317 176.600 0.011 0.000 1.008 91 E CA 0.843 57.259 56.400 0.028 0.000 0.843 91 E CB 0.115 29.849 29.700 0.055 0.000 0.761 91 E HN 0.628 nan 8.360 nan 0.000 0.507 92 R N -0.317 120.215 120.500 0.053 0.000 2.189 92 R HA -0.147 4.193 4.340 0.001 0.000 0.223 92 R C 1.997 178.352 176.300 0.093 0.000 1.092 92 R CA 1.123 57.258 56.100 0.057 0.000 0.989 92 R CB -0.613 29.724 30.300 0.060 0.000 0.876 92 R HN 0.183 nan 8.270 nan 0.000 0.457 93 F N 1.866 121.799 119.950 -0.028 0.000 2.098 93 F HA -0.024 4.503 4.527 0.001 0.000 0.294 93 F C 2.143 177.919 175.800 -0.039 0.000 1.107 93 F CA 1.093 59.092 58.000 -0.002 0.000 1.234 93 F CB -0.232 38.766 39.000 -0.003 0.000 1.002 93 F HN -0.062 nan 8.300 nan 0.000 0.472 94 I N 0.175 120.681 120.570 -0.106 0.000 2.286 94 I HA -0.309 3.861 4.170 0.001 0.000 0.248 94 I C 2.504 178.313 176.117 -0.513 0.000 1.115 94 I CA 1.521 62.606 61.300 -0.358 0.000 1.392 94 I CB -0.512 37.274 38.000 -0.357 0.000 1.065 94 I HN 0.386 nan 8.210 nan 0.000 0.418 95 Q N 0.036 119.549 119.800 -0.478 0.000 2.077 95 Q HA -0.336 4.004 4.340 0.001 0.000 0.206 95 Q C 2.267 178.181 176.000 -0.143 0.000 0.989 95 Q CA 2.439 58.074 55.803 -0.280 0.000 0.853 95 Q CB -0.509 28.175 28.738 -0.091 0.000 0.907 95 Q HN 0.666 nan 8.270 nan 0.000 0.418 96 Y N 0.861 121.037 120.300 -0.207 0.000 2.181 96 Y HA -0.200 4.350 4.550 0.001 0.000 0.288 96 Y C 1.861 177.630 175.900 -0.219 0.000 1.146 96 Y CA 1.645 59.637 58.100 -0.181 0.000 1.164 96 Y CB -0.304 38.054 38.460 -0.171 0.000 0.982 96 Y HN 0.118 nan 8.280 nan 0.000 0.515 97 L N -0.338 120.609 121.223 -0.461 0.000 2.046 97 L HA -0.226 4.114 4.340 0.001 0.000 0.208 97 L C 2.678 179.314 176.870 -0.389 0.000 1.077 97 L CA 1.274 55.831 54.840 -0.471 0.000 0.747 97 L CB -1.028 40.790 42.059 -0.402 0.000 0.896 97 L HN 0.336 nan 8.230 nan 0.000 0.432 98 A N -0.207 122.426 122.820 -0.311 0.000 2.119 98 A HA -0.123 4.197 4.320 0.001 0.000 0.217 98 A C 2.373 179.839 177.584 -0.195 0.000 1.153 98 A CA 1.459 53.378 52.037 -0.195 0.000 0.692 98 A CB -0.393 18.573 19.000 -0.056 0.000 0.799 98 A HN 0.520 nan 8.150 nan 0.000 0.458 99 S N -0.932 114.605 115.700 -0.272 0.000 2.558 99 S HA 0.182 4.652 4.470 0.001 0.000 0.217 99 S C 0.993 175.434 174.600 -0.265 0.000 0.975 99 S CA -0.448 57.618 58.200 -0.222 0.000 0.912 99 S CB -0.053 63.060 63.200 -0.145 0.000 0.776 99 S HN 0.536 nan 8.310 nan 0.000 0.526 100 R N 1.419 121.695 120.500 -0.375 0.000 2.747 100 R HA 0.289 4.630 4.340 0.001 0.000 0.278 100 R C 1.334 177.495 176.300 -0.231 0.000 1.153 100 R CA 0.255 56.157 56.100 -0.329 0.000 1.206 100 R CB 0.109 30.168 30.300 -0.401 0.000 1.161 100 R HN 0.397 nan 8.270 nan 0.000 0.589 101 N N -0.751 117.827 118.700 -0.203 0.000 2.463 101 N HA -0.038 4.702 4.740 0.001 0.000 0.183 101 N C -0.697 174.715 175.510 -0.164 0.000 1.064 101 N CA 0.358 53.314 53.050 -0.157 0.000 0.879 101 N CB 0.671 39.086 38.487 -0.120 0.000 1.148 101 N HN 0.590 nan 8.380 nan 0.000 0.451 102 T N -1.316 113.110 114.554 -0.213 0.000 2.893 102 T HA 0.561 4.911 4.350 0.001 0.000 0.291 102 T C 0.165 174.664 174.700 -0.334 0.000 1.028 102 T CA -0.799 61.172 62.100 -0.216 0.000 0.995 102 T CB 2.403 71.158 68.868 -0.189 0.000 1.051 102 T HN -0.053 nan 8.240 nan 0.000 0.470 103 L N 0.072 121.125 121.223 -0.284 0.000 2.704 103 L HA 0.666 5.006 4.340 0.001 0.000 0.218 103 L C -0.295 176.415 176.870 -0.267 0.000 1.767 103 L CA -1.117 53.515 54.840 -0.347 0.000 2.905 103 L CB 0.316 42.238 42.059 -0.229 0.000 2.715 103 L HN 0.520 nan 8.230 nan 0.000 0.759 104 F N 0.656 120.689 119.950 0.139 0.000 2.396 104 F HA 0.248 4.775 4.527 0.001 0.000 0.343 104 F C 0.178 176.015 175.800 0.061 0.000 1.104 104 F CA -0.271 57.817 58.000 0.146 0.000 1.161 104 F CB 0.335 39.395 39.000 0.101 0.000 1.146 104 F HN 0.174 nan 8.300 nan 0.000 0.522 105 N N 3.831 122.682 118.700 0.252 0.000 2.851 105 N HA 0.386 5.127 4.740 0.001 0.000 0.248 105 N C -0.703 174.905 175.510 0.164 0.000 1.221 105 N CA -0.017 53.125 53.050 0.153 0.000 0.847 105 N CB 0.133 38.674 38.487 0.091 0.000 1.150 105 N HN 0.657 nan 8.380 nan 0.000 0.507 106 L N 1.453 122.770 121.223 0.158 0.000 3.168 106 L HA 0.193 4.534 4.340 0.001 0.000 0.277 106 L C 1.674 178.634 176.870 0.149 0.000 1.245 106 L CA -0.065 54.867 54.840 0.155 0.000 1.035 106 L CB 0.275 42.371 42.059 0.061 0.000 1.399 106 L HN 0.478 nan 8.230 nan 0.000 0.580 107 S N -1.019 114.750 115.700 0.115 0.000 2.440 107 S HA -0.087 4.383 4.470 0.001 0.000 0.238 107 S C 1.212 175.862 174.600 0.083 0.000 1.010 107 S CA 1.040 59.293 58.200 0.087 0.000 0.972 107 S CB -0.161 63.077 63.200 0.063 0.000 0.774 107 S HN 0.471 nan 8.310 nan 0.000 0.501 108 N N 0.175 118.934 118.700 0.099 0.000 2.235 108 N HA 0.309 5.049 4.740 0.001 0.000 0.231 108 N C -0.609 174.945 175.510 0.074 0.000 1.177 108 N CA -0.347 52.742 53.050 0.066 0.000 0.874 108 N CB 0.038 38.549 38.487 0.040 0.000 1.097 108 N HN 0.438 nan 8.380 nan 0.000 0.518 109 F N 1.919 121.873 119.950 0.006 0.000 2.572 109 F HA 0.244 4.771 4.527 0.001 0.000 0.370 109 F C -0.090 175.702 175.800 -0.014 0.000 1.103 109 F CA -0.238 57.766 58.000 0.007 0.000 1.286 109 F CB 0.481 39.490 39.000 0.014 0.000 1.105 109 F HN -0.085 nan 8.300 nan 0.000 0.583 110 L N 6.693 127.330 121.223 -0.977 0.000 2.580 110 L HA 0.331 4.671 4.340 0.001 0.000 0.266 110 L C -1.899 174.515 176.870 -0.759 0.000 0.955 110 L CA -0.522 53.940 54.840 -0.631 0.000 0.886 110 L CB 1.359 43.208 42.059 -0.350 0.000 1.263 110 L HN 0.627 nan 8.230 nan 0.000 0.406 111 D N 3.958 124.046 120.400 -0.520 0.000 2.303 111 D HA 0.352 4.993 4.640 0.001 0.000 0.236 111 D C -0.133 176.004 176.300 -0.271 0.000 1.068 111 D CA -0.055 53.796 54.000 -0.249 0.000 0.830 111 D CB 1.559 42.455 40.800 0.160 0.000 1.109 111 D HN 0.604 nan 8.370 nan 0.000 0.496 112 K N 1.473 121.703 120.400 -0.283 0.000 2.438 112 K HA 0.053 4.374 4.320 0.001 0.000 0.205 112 K C 1.243 177.753 176.600 -0.150 0.000 1.033 112 K CA 0.019 56.046 56.287 -0.434 0.000 1.089 112 K CB 0.464 32.722 32.500 -0.403 0.000 0.857 112 K HN 0.411 nan 8.250 nan 0.000 0.522 113 S N -0.669 115.014 115.700 -0.028 0.000 2.561 113 S HA 0.079 4.550 4.470 0.001 0.000 0.225 113 S C 0.779 175.440 174.600 0.102 0.000 0.977 113 S CA 0.211 58.443 58.200 0.053 0.000 0.926 113 S CB 0.379 63.638 63.200 0.097 0.000 0.769 113 S HN 0.218 nan 8.310 nan 0.000 0.533 114 G N -0.327 108.550 108.800 0.127 0.000 2.523 114 G HA2 0.491 4.451 3.960 0.001 0.000 0.291 114 G HA3 0.491 4.451 3.960 0.001 0.000 0.291 114 G C -0.271 174.753 174.900 0.208 0.000 1.450 114 G CA -0.458 44.739 45.100 0.163 0.000 0.790 114 G HN 0.112 nan 8.290 nan 0.000 0.496 115 L N 0.327 121.659 121.223 0.181 0.000 1.994 115 L HA -0.014 4.326 4.340 0.001 0.000 0.208 115 L C 2.998 179.925 176.870 0.095 0.000 1.071 115 L CA 2.706 57.642 54.840 0.160 0.000 0.745 115 L CB -0.483 41.612 42.059 0.060 0.000 0.892 115 L HN 0.805 nan 8.230 nan 0.000 0.431 116 Q N -1.025 118.797 119.800 0.038 0.000 2.133 116 Q HA -0.251 4.089 4.340 0.001 0.000 0.208 116 Q C 2.043 177.817 176.000 -0.376 0.000 0.991 116 Q CA 1.921 57.657 55.803 -0.112 0.000 0.867 116 Q CB -0.563 28.194 28.738 0.031 0.000 0.911 116 Q HN 0.686 nan 8.270 nan 0.000 0.417 117 G N -0.659 108.022 108.800 -0.198 0.000 2.491 117 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 117 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 117 G C 0.943 175.778 174.900 -0.109 0.000 1.180 117 G CA 1.204 46.191 45.100 -0.189 0.000 0.774 117 G HN 0.421 nan 8.290 nan 0.000 0.562 118 Y N 1.079 121.319 120.300 -0.100 0.000 2.181 118 Y HA -0.064 4.487 4.550 0.001 0.000 0.288 118 Y C 2.731 178.568 175.900 -0.106 0.000 1.146 118 Y CA 1.644 59.695 58.100 -0.082 0.000 1.164 118 Y CB 0.059 38.481 38.460 -0.064 0.000 0.982 118 Y HN 0.158 nan 8.280 nan 0.000 0.515 119 D N -1.112 119.320 120.400 0.053 0.000 2.183 119 D HA -0.120 4.520 4.640 0.001 0.000 0.203 119 D C 1.957 178.257 176.300 -0.000 0.000 0.969 119 D CA 1.003 55.004 54.000 0.001 0.000 0.842 119 D CB -0.054 40.739 40.800 -0.011 0.000 0.957 119 D HN 0.245 nan 8.370 nan 0.000 0.484 120 M N 0.019 119.545 119.600 -0.123 0.000 2.435 120 M HA 0.050 4.531 4.480 0.001 0.000 0.265 120 M C 2.057 178.394 176.300 0.062 0.000 1.104 120 M CA 0.499 55.764 55.300 -0.059 0.000 1.140 120 M CB -0.490 31.697 32.600 -0.689 0.000 1.372 120 M HN -0.163 nan 8.290 nan 0.000 0.456 121 S N 0.520 116.252 115.700 0.053 0.000 2.370 121 S HA -0.140 4.330 4.470 0.001 0.000 0.226 121 S C 1.922 176.549 174.600 0.045 0.000 1.033 121 S CA 1.963 60.274 58.200 0.184 0.000 1.011 121 S CB -0.423 62.862 63.200 0.142 0.000 0.852 121 S HN 0.505 nan 8.310 nan 0.000 0.457 122 T N 1.708 116.197 114.554 -0.108 0.000 2.746 122 T HA -0.028 4.323 4.350 0.001 0.000 0.267 122 T C 1.376 175.867 174.700 -0.349 0.000 1.039 122 T CA 1.171 63.107 62.100 -0.273 0.000 1.142 122 T CB -0.447 68.114 68.868 -0.511 0.000 0.866 122 T HN 0.340 nan 8.240 nan 0.000 0.444 123 F N 0.872 120.765 119.950 -0.095 0.000 2.234 123 F HA 0.131 4.659 4.527 0.001 0.000 0.299 123 F C 2.106 177.825 175.800 -0.135 0.000 1.087 123 F CA 0.067 57.992 58.000 -0.124 0.000 1.340 123 F CB -0.790 38.193 39.000 -0.029 0.000 1.031 123 F HN 0.126 nan 8.300 nan 0.000 0.500 124 I N -0.179 120.258 120.570 -0.222 0.000 2.226 124 I HA -0.313 3.857 4.170 0.001 0.000 0.245 124 I C 2.448 178.500 176.117 -0.109 0.000 1.100 124 I CA 1.328 62.395 61.300 -0.388 0.000 1.374 124 I CB -0.335 37.394 38.000 -0.450 0.000 1.057 124 I HN 0.046 nan 8.210 nan 0.000 0.413 125 R N 0.229 120.717 120.500 -0.019 0.000 2.081 125 R HA -0.144 4.196 4.340 0.001 0.000 0.235 125 R C 2.435 178.786 176.300 0.085 0.000 1.131 125 R CA 1.380 57.502 56.100 0.037 0.000 0.960 125 R CB -0.294 30.027 30.300 0.036 0.000 0.856 125 R HN 0.322 nan 8.270 nan 0.000 0.436 126 R N -0.977 119.597 120.500 0.124 0.000 2.093 126 R HA -0.097 4.243 4.340 0.001 0.000 0.224 126 R C 2.085 178.635 176.300 0.417 0.000 1.101 126 R CA 1.049 57.287 56.100 0.230 0.000 0.979 126 R CB -0.306 30.123 30.300 0.216 0.000 0.877 126 R HN 0.197 nan 8.270 nan 0.000 0.441 127 Y N 1.581 122.076 120.300 0.324 0.000 2.181 127 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 127 Y C 2.538 178.528 175.900 0.149 0.000 1.146 127 Y CA 1.392 59.678 58.100 0.309 0.000 1.164 127 Y CB -0.513 38.121 38.460 0.292 0.000 0.982 127 Y HN 0.072 nan 8.280 nan 0.000 0.515 128 S N 0.116 115.829 115.700 0.023 0.000 2.383 128 S HA -0.243 4.227 4.470 0.001 0.000 0.227 128 S C 2.249 176.868 174.600 0.032 0.000 1.026 128 S CA 1.202 59.334 58.200 -0.113 0.000 0.981 128 S CB -0.685 62.438 63.200 -0.128 0.000 0.818 128 S HN 0.570 nan 8.310 nan 0.000 0.472 129 R N -0.211 120.343 120.500 0.090 0.000 2.081 129 R HA -0.174 4.167 4.340 0.001 0.000 0.235 129 R C 2.281 178.628 176.300 0.079 0.000 1.131 129 R CA 1.638 57.795 56.100 0.095 0.000 0.960 129 R CB -0.789 29.579 30.300 0.114 0.000 0.856 129 R HN 0.551 nan 8.270 nan 0.000 0.436 130 Y N 1.318 121.633 120.300 0.024 0.000 2.097 130 Y HA -0.189 4.361 4.550 0.001 0.000 0.282 130 Y C 1.829 177.673 175.900 -0.093 0.000 1.152 130 Y CA 1.890 59.979 58.100 -0.019 0.000 1.136 130 Y CB -0.369 38.093 38.460 0.003 0.000 0.975 130 Y HN 0.048 nan 8.280 nan 0.000 0.498 131 L N 0.221 121.221 121.223 -0.372 0.000 2.127 131 L HA -0.268 4.072 4.340 0.001 0.000 0.211 131 L C 2.135 178.884 176.870 -0.200 0.000 1.089 131 L CA 1.342 55.952 54.840 -0.384 0.000 0.757 131 L CB -0.724 41.195 42.059 -0.234 0.000 0.899 131 L HN 0.279 nan 8.230 nan 0.000 0.434 132 N N 0.005 118.662 118.700 -0.072 0.000 2.120 132 N HA -0.204 4.537 4.740 0.001 0.000 0.188 132 N C 1.883 177.319 175.510 -0.123 0.000 1.024 132 N CA 1.169 54.187 53.050 -0.053 0.000 0.852 132 N CB -0.145 38.347 38.487 0.009 0.000 1.003 132 N HN 0.260 nan 8.380 nan 0.000 0.424 133 E N 1.142 121.246 120.200 -0.160 0.000 2.152 133 E HA -0.048 4.302 4.350 0.001 0.000 0.192 133 E C 1.774 178.252 176.600 -0.202 0.000 0.983 133 E CA 0.858 57.171 56.400 -0.145 0.000 0.818 133 E CB -0.010 29.633 29.700 -0.095 0.000 0.758 133 E HN 0.263 nan 8.360 nan 0.000 0.467 134 K N -0.329 119.846 120.400 -0.375 0.000 2.063 134 K HA -0.146 4.174 4.320 0.001 0.000 0.208 134 K C 1.965 178.464 176.600 -0.168 0.000 1.048 134 K CA 1.339 57.440 56.287 -0.311 0.000 0.928 134 K CB -0.205 31.994 32.500 -0.502 0.000 0.713 134 K HN 0.161 nan 8.250 nan 0.000 0.442 135 A N 0.453 123.172 122.820 -0.167 0.000 1.898 135 A HA -0.085 4.236 4.320 0.001 0.000 0.216 135 A C 2.208 179.738 177.584 -0.090 0.000 1.181 135 A CA 1.374 53.333 52.037 -0.129 0.000 0.620 135 A CB -0.512 18.392 19.000 -0.160 0.000 0.819 135 A HN 0.183 nan 8.150 nan 0.000 0.442 136 V N 0.174 120.028 119.914 -0.101 0.000 2.515 136 V HA -0.197 3.923 4.120 0.001 0.000 0.250 136 V C 2.935 178.976 176.094 -0.089 0.000 1.058 136 V CA 2.255 64.504 62.300 -0.086 0.000 1.064 136 V CB -0.416 31.360 31.823 -0.078 0.000 0.675 136 V HN 0.771 nan 8.190 nan 0.000 0.461 137 S N -0.853 114.789 115.700 -0.096 0.000 2.368 137 S HA -0.274 4.197 4.470 0.001 0.000 0.224 137 S C 2.036 176.470 174.600 -0.277 0.000 1.029 137 S CA 1.754 59.870 58.200 -0.139 0.000 0.988 137 S CB -0.562 62.603 63.200 -0.058 0.000 0.838 137 S HN 0.645 nan 8.310 nan 0.000 0.462 138 Y N 2.264 122.373 120.300 -0.317 0.000 2.165 138 Y HA -0.071 4.480 4.550 0.001 0.000 0.286 138 Y C 2.689 178.434 175.900 -0.259 0.000 1.155 138 Y CA 2.158 60.059 58.100 -0.333 0.000 1.164 138 Y CB -0.428 37.888 38.460 -0.239 0.000 0.978 138 Y HN 0.249 nan 8.280 nan 0.000 0.513 139 R N 0.047 120.533 120.500 -0.024 0.000 2.083 139 R HA -0.224 4.117 4.340 0.001 0.000 0.237 139 R C 2.238 178.455 176.300 -0.140 0.000 1.137 139 R CA 2.154 58.220 56.100 -0.057 0.000 0.951 139 R CB -0.269 29.997 30.300 -0.055 0.000 0.851 139 R HN 0.497 nan 8.270 nan 0.000 0.434 140 Q N -0.399 119.306 119.800 -0.159 0.000 2.084 140 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 140 Q C 1.896 177.776 176.000 -0.200 0.000 0.978 140 Q CA 1.951 57.664 55.803 -0.151 0.000 0.844 140 Q CB 0.209 28.878 28.738 -0.114 0.000 0.898 140 Q HN 0.428 nan 8.270 nan 0.000 0.426 141 V N -5.329 114.369 119.914 -0.361 0.000 3.477 141 V HA 0.578 4.698 4.120 0.001 0.000 0.297 141 V C 0.780 176.614 176.094 -0.434 0.000 1.433 141 V CA 0.316 62.383 62.300 -0.388 0.000 1.052 141 V CB 0.355 31.823 31.823 -0.592 0.000 0.895 141 V HN 0.210 nan 8.190 nan 0.000 0.438 142 A N 0.450 122.932 122.820 -0.562 0.000 2.847 142 A HA -0.172 4.148 4.320 0.001 0.000 0.263 142 A C 0.162 177.383 177.584 -0.605 0.000 1.391 142 A CA 1.847 53.533 52.037 -0.585 0.000 0.866 142 A CB -2.699 16.171 19.000 -0.216 0.000 1.057 142 A HN 2.149 nan 8.150 nan 0.000 0.673 143 F N -3.299 116.149 119.950 -0.837 0.000 2.711 143 F HA 0.761 5.288 4.527 0.001 0.000 0.313 143 F C -0.799 174.710 175.800 -0.485 0.000 1.141 143 F CA -1.296 56.379 58.000 -0.543 0.000 0.941 143 F CB 0.679 39.527 39.000 -0.253 0.000 1.349 143 F HN -0.008 nan 8.300 nan 0.000 0.464 144 D N 1.350 121.756 120.400 0.011 0.000 2.317 144 D HA 0.260 4.900 4.640 0.001 0.000 0.234 144 D C 0.541 176.906 176.300 0.108 0.000 1.112 144 D CA -0.437 53.571 54.000 0.014 0.000 0.840 144 D CB 0.652 41.565 40.800 0.189 0.000 1.078 144 D HN 0.436 nan 8.370 nan 0.000 0.486 145 F N 1.443 121.431 119.950 0.064 0.000 2.192 145 F HA -0.191 4.337 4.527 0.001 0.000 0.301 145 F C 2.614 178.490 175.800 0.127 0.000 1.079 145 F CA 1.497 59.580 58.000 0.138 0.000 1.303 145 F CB -1.091 37.932 39.000 0.038 0.000 1.024 145 F HN 0.436 nan 8.300 nan 0.000 0.494 146 T N -2.795 111.923 114.554 0.272 0.000 3.023 146 T HA -0.067 4.283 4.350 0.001 0.000 0.266 146 T C 1.601 176.372 174.700 0.119 0.000 1.093 146 T CA 0.877 63.076 62.100 0.164 0.000 1.129 146 T CB -0.149 68.785 68.868 0.111 0.000 0.899 146 T HN 0.281 nan 8.240 nan 0.000 0.491 147 K N 1.112 121.596 120.400 0.140 0.000 2.367 147 K HA 0.283 4.604 4.320 0.001 0.000 0.195 147 K C 0.706 177.364 176.600 0.097 0.000 1.060 147 K CA 0.004 56.349 56.287 0.097 0.000 1.022 147 K CB 0.683 33.237 32.500 0.089 0.000 0.894 147 K HN 0.396 nan 8.250 nan 0.000 0.540 148 V N 0.804 120.798 119.914 0.132 0.000 3.003 148 V HA 0.154 4.275 4.120 0.001 0.000 0.305 148 V C 0.119 176.234 176.094 0.035 0.000 1.078 148 V CA -1.162 61.178 62.300 0.067 0.000 1.083 148 V CB 0.432 32.269 31.823 0.023 0.000 1.039 148 V HN 0.060 nan 8.190 nan 0.000 0.481 149 K N 2.688 123.086 120.400 -0.003 0.000 2.491 149 K HA 0.117 4.438 4.320 0.001 0.000 0.279 149 K C 0.081 176.680 176.600 -0.001 0.000 1.026 149 K CA 0.410 56.694 56.287 -0.005 0.000 1.070 149 K CB 0.308 32.796 32.500 -0.021 0.000 0.887 149 K HN 0.633 nan 8.250 nan 0.000 0.481 150 R N 0.169 120.673 120.500 0.007 0.000 2.719 150 R HA 0.481 4.821 4.340 0.001 0.000 0.233 150 R C 0.789 177.089 176.300 -0.000 0.000 1.257 150 R CA 0.175 56.279 56.100 0.007 0.000 1.109 150 R CB 1.297 31.605 30.300 0.014 0.000 1.447 150 R HN 0.871 nan 8.270 nan 0.000 0.537 151 G N -0.619 108.179 108.800 -0.002 0.000 2.952 151 G HA2 -0.146 3.815 3.960 0.001 0.000 0.226 151 G HA3 -0.146 3.815 3.960 0.001 0.000 0.226 151 G C -0.017 174.879 174.900 -0.007 0.000 1.462 151 G CA 0.224 45.322 45.100 -0.003 0.000 1.157 151 G HN 0.717 nan 8.290 nan 0.000 0.544 152 A N -1.854 120.962 122.820 -0.007 0.000 2.334 152 A HA 0.512 4.832 4.320 0.001 0.000 0.184 152 A C 1.112 178.689 177.584 -0.012 0.000 1.594 152 A CA 1.577 53.609 52.037 -0.008 0.000 1.162 152 A CB 0.387 19.384 19.000 -0.004 0.000 1.426 152 A HN 0.525 nan 8.150 nan 0.000 0.494 153 D N 0.942 121.335 120.400 -0.012 0.000 2.325 153 D HA 0.251 4.891 4.640 0.001 0.000 0.225 153 D C 0.438 176.722 176.300 -0.026 0.000 1.096 153 D CA 0.721 54.711 54.000 -0.017 0.000 0.844 153 D CB 0.226 41.018 40.800 -0.013 0.000 0.925 153 D HN 0.351 nan 8.370 nan 0.000 0.513 154 G N -0.219 108.564 108.800 -0.028 0.000 2.557 154 G HA2 0.406 4.367 3.960 0.001 0.000 0.310 154 G HA3 0.406 4.367 3.960 0.001 0.000 0.310 154 G C 1.238 176.104 174.900 -0.057 0.000 1.328 154 G CA -0.431 44.644 45.100 -0.041 0.000 0.945 154 G HN -0.020 nan 8.290 nan 0.000 0.494 155 V N 3.498 123.351 119.914 -0.101 0.000 2.408 155 V HA -0.442 3.679 4.120 0.001 0.000 0.231 155 V C 2.860 178.902 176.094 -0.088 0.000 1.017 155 V CA 2.823 65.028 62.300 -0.159 0.000 1.102 155 V CB -0.989 30.642 31.823 -0.319 0.000 0.904 155 V HN 0.694 nan 8.190 nan 0.000 0.489 156 M N -1.181 118.397 119.600 -0.037 0.000 2.113 156 M HA -0.223 4.257 4.480 0.001 0.000 0.255 156 M C 2.153 178.450 176.300 -0.005 0.000 1.073 156 M CA 2.066 57.379 55.300 0.021 0.000 1.091 156 M CB -1.347 31.281 32.600 0.046 0.000 1.309 156 M HN 0.356 nan 8.290 nan 0.000 0.407 157 R N -1.285 119.204 120.500 -0.018 0.000 2.062 157 R HA -0.035 4.306 4.340 0.001 0.000 0.229 157 R C 0.485 176.774 176.300 -0.018 0.000 1.128 157 R CA 1.313 57.401 56.100 -0.019 0.000 0.960 157 R CB -0.221 30.067 30.300 -0.019 0.000 0.855 157 R HN 0.299 nan 8.270 nan 0.000 0.432 158 T N 1.607 116.145 114.554 -0.026 0.000 3.843 158 T HA 0.180 4.531 4.350 0.001 0.000 0.227 158 T C -0.118 174.566 174.700 -0.026 0.000 1.043 158 T CA 0.114 62.200 62.100 -0.025 0.000 1.012 158 T CB -0.198 68.652 68.868 -0.030 0.000 1.279 158 T HN 0.155 nan 8.240 nan 0.000 0.730 159 M N 2.837 122.428 119.600 -0.016 0.000 2.326 159 M HA 0.461 4.942 4.480 0.001 0.000 0.306 159 M C -0.380 175.920 176.300 0.000 0.000 1.054 159 M CA -0.966 54.328 55.300 -0.010 0.000 0.922 159 M CB 1.559 34.159 32.600 0.000 0.000 1.632 159 M HN 0.265 nan 8.290 nan 0.000 0.436 160 N N 2.125 120.826 118.700 0.001 0.000 2.344 160 N HA -0.055 4.686 4.740 0.001 0.000 0.236 160 N C 0.556 176.071 175.510 0.008 0.000 1.279 160 N CA 0.805 53.856 53.050 0.003 0.000 0.882 160 N CB 0.477 38.965 38.487 0.001 0.000 1.110 160 N HN 0.743 nan 8.380 nan 0.000 0.436 161 T N -1.266 113.291 114.554 0.005 0.000 2.881 161 T HA -0.226 4.125 4.350 0.001 0.000 0.270 161 T C 1.253 175.959 174.700 0.010 0.000 1.068 161 T CA 1.802 63.906 62.100 0.006 0.000 1.131 161 T CB -0.514 68.353 68.868 -0.002 0.000 0.871 161 T HN 0.720 nan 8.240 nan 0.000 0.479 162 E N 0.160 120.365 120.200 0.009 0.000 2.016 162 E HA -0.187 4.164 4.350 0.001 0.000 0.190 162 E C 2.304 178.917 176.600 0.022 0.000 0.985 162 E CA 1.320 57.727 56.400 0.012 0.000 0.802 162 E CB -0.372 29.332 29.700 0.008 0.000 0.762 162 E HN 0.412 nan 8.360 nan 0.000 0.448 163 K N 0.434 120.850 120.400 0.028 0.000 2.063 163 K HA -0.168 4.152 4.320 0.001 0.000 0.208 163 K C 2.228 178.862 176.600 0.057 0.000 1.048 163 K CA 1.216 57.530 56.287 0.045 0.000 0.928 163 K CB -0.487 32.044 32.500 0.050 0.000 0.713 163 K HN 0.234 nan 8.250 nan 0.000 0.442 164 L N 0.969 122.221 121.223 0.048 0.000 2.013 164 L HA -0.133 4.207 4.340 0.001 0.000 0.212 164 L C 1.866 178.764 176.870 0.046 0.000 1.073 164 L CA 1.750 56.620 54.840 0.049 0.000 0.753 164 L CB -0.508 41.570 42.059 0.031 0.000 0.890 164 L HN 0.312 nan 8.230 nan 0.000 0.432 165 L N -1.223 120.023 121.223 0.038 0.000 2.275 165 L HA -0.142 4.199 4.340 0.001 0.000 0.215 165 L C 2.390 179.283 176.870 0.038 0.000 1.119 165 L CA 0.565 55.427 54.840 0.037 0.000 0.790 165 L CB -0.491 41.585 42.059 0.028 0.000 0.919 165 L HN 0.218 nan 8.230 nan 0.000 0.443 166 K N -0.500 119.925 120.400 0.041 0.000 2.098 166 K HA 0.009 4.330 4.320 0.001 0.000 0.203 166 K C 2.093 178.724 176.600 0.051 0.000 1.051 166 K CA 1.128 57.440 56.287 0.041 0.000 0.957 166 K CB -0.395 32.129 32.500 0.040 0.000 0.738 166 K HN 0.144 nan 8.250 nan 0.000 0.447 167 T N 1.181 115.780 114.554 0.076 0.000 2.770 167 T HA -0.054 4.297 4.350 0.001 0.000 0.263 167 T C 2.016 176.743 174.700 0.046 0.000 1.039 167 T CA 1.095 63.261 62.100 0.111 0.000 1.142 167 T CB -0.236 68.741 68.868 0.182 0.000 0.868 167 T HN -0.147 nan 8.240 nan 0.000 0.435 168 V N 2.616 122.543 119.914 0.021 0.000 2.317 168 V HA -0.157 3.963 4.120 0.001 0.000 0.251 168 V C -0.557 175.502 176.094 -0.059 0.000 1.065 168 V CA 1.913 64.201 62.300 -0.021 0.000 1.049 168 V CB -1.589 30.263 31.823 0.048 0.000 0.651 168 V HN 0.395 nan 8.190 nan 0.000 0.450 169 P HA -0.102 nan 4.420 nan 0.000 0.220 169 P C 1.658 178.934 177.300 -0.040 0.000 1.148 169 P CA 1.381 64.475 63.100 -0.011 0.000 0.803 169 P CB -0.028 31.683 31.700 0.019 0.000 0.782 170 I N -1.339 119.216 120.570 -0.025 0.000 2.233 170 I HA -0.169 4.002 4.170 0.001 0.000 0.243 170 I C 2.190 178.276 176.117 -0.052 0.000 1.093 170 I CA 1.110 62.419 61.300 0.015 0.000 1.380 170 I CB -0.544 37.516 38.000 0.101 0.000 1.067 170 I HN -0.157 nan 8.210 nan 0.000 0.413 171 I N 0.693 121.099 120.570 -0.274 0.000 2.248 171 I HA -0.356 3.814 4.170 0.001 0.000 0.248 171 I C 2.731 178.562 176.117 -0.477 0.000 1.107 171 I CA 1.504 62.466 61.300 -0.564 0.000 1.373 171 I CB -0.477 36.998 38.000 -0.876 0.000 1.055 171 I HN 0.422 nan 8.210 nan 0.000 0.418 172 Q N 1.137 120.679 119.800 -0.429 0.000 2.123 172 Q HA -0.222 4.119 4.340 0.001 0.000 0.199 172 Q C 1.902 177.813 176.000 -0.148 0.000 0.966 172 Q CA 1.476 57.063 55.803 -0.359 0.000 0.845 172 Q CB -0.308 28.345 28.738 -0.142 0.000 0.907 172 Q HN 0.568 nan 8.270 nan 0.000 0.439 173 N N 0.245 118.892 118.700 -0.088 0.000 2.142 173 N HA -0.200 4.541 4.740 0.001 0.000 0.186 173 N C 1.894 177.408 175.510 0.006 0.000 1.023 173 N CA 1.238 54.276 53.050 -0.022 0.000 0.852 173 N CB 0.006 38.489 38.487 -0.007 0.000 0.998 173 N HN 0.398 nan 8.380 nan 0.000 0.424 174 Q N 0.164 119.967 119.800 0.004 0.000 2.119 174 Q HA -0.153 4.188 4.340 0.001 0.000 0.201 174 Q C 2.107 178.180 176.000 0.122 0.000 0.972 174 Q CA 1.212 57.066 55.803 0.084 0.000 0.847 174 Q CB 0.005 28.811 28.738 0.113 0.000 0.903 174 Q HN 0.247 nan 8.270 nan 0.000 0.433 175 M N 0.963 120.560 119.600 -0.004 0.000 2.117 175 M HA -0.158 4.323 4.480 0.001 0.000 0.262 175 M C 1.045 177.344 176.300 -0.002 0.000 1.065 175 M CA 1.776 57.059 55.300 -0.029 0.000 1.114 175 M CB -0.181 32.362 32.600 -0.096 0.000 1.361 175 M HN 0.146 nan 8.290 nan 0.000 0.408 176 D N 0.074 120.484 120.400 0.017 0.000 2.117 176 D HA -0.073 4.567 4.640 0.001 0.000 0.197 176 D C 1.967 178.312 176.300 0.075 0.000 0.987 176 D CA 1.757 55.781 54.000 0.040 0.000 0.829 176 D CB -0.378 40.447 40.800 0.042 0.000 0.961 176 D HN 0.503 nan 8.370 nan 0.000 0.460 177 A N 0.658 123.550 122.820 0.120 0.000 1.930 177 A HA -0.082 4.239 4.320 0.001 0.000 0.217 177 A C 2.260 179.973 177.584 0.215 0.000 1.175 177 A CA 0.708 52.860 52.037 0.191 0.000 0.627 177 A CB -0.686 18.454 19.000 0.234 0.000 0.815 177 A HN 0.267 nan 8.150 nan 0.000 0.443 178 L N -0.407 120.887 121.223 0.118 0.000 1.994 178 L HA -0.133 4.207 4.340 0.001 0.000 0.208 178 L C 2.305 179.116 176.870 -0.099 0.000 1.071 178 L CA 1.525 56.202 54.840 -0.272 0.000 0.745 178 L CB -0.260 41.522 42.059 -0.461 0.000 0.892 178 L HN 0.411 nan 8.230 nan 0.000 0.431 179 L N -0.445 120.739 121.223 -0.065 0.000 2.265 179 L HA -0.196 4.145 4.340 0.001 0.000 0.215 179 L C 1.720 178.680 176.870 0.149 0.000 1.117 179 L CA 0.599 55.443 54.840 0.007 0.000 0.782 179 L CB -0.688 41.368 42.059 -0.005 0.000 0.914 179 L HN 0.279 nan 8.230 nan 0.000 0.441 180 D N -0.446 120.049 120.400 0.158 0.000 2.371 180 D HA -0.145 4.495 4.640 0.001 0.000 0.221 180 D C 1.814 178.259 176.300 0.242 0.000 0.986 180 D CA 0.567 54.670 54.000 0.172 0.000 0.899 180 D CB -0.021 40.861 40.800 0.137 0.000 0.902 180 D HN 0.201 nan 8.370 nan 0.000 0.530 181 F N 1.864 121.927 119.950 0.188 0.000 2.120 181 F HA -0.241 4.286 4.527 0.001 0.000 0.300 181 F C 0.743 176.755 175.800 0.353 0.000 1.095 181 F CA 1.234 59.411 58.000 0.295 0.000 1.249 181 F CB -0.423 38.763 39.000 0.310 0.000 0.995 181 F HN -0.100 nan 8.300 nan 0.000 0.480 182 N N -0.423 118.499 118.700 0.369 0.000 2.705 182 N HA -0.210 4.530 4.740 0.001 0.000 0.255 182 N C -0.655 174.989 175.510 0.224 0.000 1.008 182 N CA 0.512 53.715 53.050 0.254 0.000 0.742 182 N CB -0.809 37.762 38.487 0.140 0.000 0.906 182 N HN 0.205 nan 8.380 nan 0.000 0.541 183 V N 0.522 120.584 119.914 0.247 0.000 2.863 183 V HA 0.473 4.594 4.120 0.001 0.000 0.307 183 V C 0.491 176.598 176.094 0.022 0.000 1.061 183 V CA -0.505 61.843 62.300 0.080 0.000 1.024 183 V CB 1.660 33.450 31.823 -0.055 0.000 1.049 183 V HN 0.449 nan 8.190 nan 0.000 0.471 184 N N 1.249 119.922 118.700 -0.047 0.000 2.404 184 N HA 0.380 5.120 4.740 0.001 0.000 0.297 184 N C 0.944 176.353 175.510 -0.167 0.000 1.163 184 N CA 0.170 53.172 53.050 -0.080 0.000 0.864 184 N CB 1.917 40.380 38.487 -0.040 0.000 1.247 184 N HN 0.709 nan 8.380 nan 0.000 0.510 185 S N 0.658 116.252 115.700 -0.176 0.000 2.374 185 S HA -0.247 4.223 4.470 0.001 0.000 0.227 185 S C 1.303 175.799 174.600 -0.173 0.000 1.037 185 S CA 1.537 59.609 58.200 -0.214 0.000 1.024 185 S CB -0.605 62.489 63.200 -0.177 0.000 0.861 185 S HN 0.794 nan 8.310 nan 0.000 0.456 186 N N 1.873 120.502 118.700 -0.119 0.000 2.571 186 N HA -0.060 4.681 4.740 0.001 0.000 0.189 186 N C 0.918 176.374 175.510 -0.092 0.000 1.154 186 N CA 0.817 53.811 53.050 -0.094 0.000 0.907 186 N CB -0.603 37.847 38.487 -0.063 0.000 0.977 186 N HN 0.674 nan 8.380 nan 0.000 0.449 187 E N -0.102 120.029 120.200 -0.115 0.000 2.474 187 E HA 0.148 4.498 4.350 0.001 0.000 0.194 187 E C -0.056 176.430 176.600 -0.190 0.000 1.041 187 E CA -0.081 56.246 56.400 -0.120 0.000 0.874 187 E CB 0.166 29.803 29.700 -0.104 0.000 0.914 187 E HN 0.361 nan 8.360 nan 0.000 0.498 188 L N 2.255 123.348 121.223 -0.216 0.000 2.384 188 L HA 0.096 4.437 4.340 0.001 0.000 0.258 188 L C 0.785 177.572 176.870 -0.139 0.000 1.266 188 L CA 0.067 54.776 54.840 -0.219 0.000 1.162 188 L CB -0.188 41.687 42.059 -0.307 0.000 1.375 188 L HN 0.098 nan 8.230 nan 0.000 0.420 189 T N -2.960 111.534 114.554 -0.100 0.000 3.084 189 T HA 0.217 4.568 4.350 0.001 0.000 0.270 189 T C 0.259 174.948 174.700 -0.018 0.000 1.008 189 T CA -0.483 61.584 62.100 -0.056 0.000 0.900 189 T CB -0.221 68.623 68.868 -0.041 0.000 1.084 189 T HN 0.548 nan 8.240 nan 0.000 0.538 190 N N -1.043 117.654 118.700 -0.006 0.000 2.647 190 N HA 0.546 5.287 4.740 0.001 0.000 0.266 190 N C 1.038 176.557 175.510 0.015 0.000 1.373 190 N CA -0.679 52.395 53.050 0.039 0.000 0.807 190 N CB 0.587 39.155 38.487 0.134 0.000 1.513 190 N HN -0.084 nan 8.380 nan 0.000 0.505 191 G N -0.809 108.003 108.800 0.020 0.000 2.598 191 G HA2 -0.071 3.890 3.960 0.001 0.000 0.215 191 G HA3 -0.071 3.890 3.960 0.001 0.000 0.215 191 G C 0.690 175.563 174.900 -0.045 0.000 1.131 191 G CA 0.710 45.801 45.100 -0.014 0.000 0.785 191 G HN 0.305 nan 8.290 nan 0.000 0.539 192 V N 0.685 120.580 119.914 -0.032 0.000 2.331 192 V HA 0.026 4.147 4.120 0.001 0.000 0.242 192 V C 2.445 178.346 176.094 -0.322 0.000 1.034 192 V CA 1.124 63.339 62.300 -0.142 0.000 1.027 192 V CB -0.320 31.479 31.823 -0.039 0.000 0.667 192 V HN 0.398 nan 8.190 nan 0.000 0.457 193 I N 0.655 121.084 120.570 -0.235 0.000 2.361 193 I HA -0.237 3.934 4.170 0.001 0.000 0.251 193 I C 2.237 178.280 176.117 -0.123 0.000 1.133 193 I CA 1.471 62.611 61.300 -0.265 0.000 1.413 193 I CB -0.127 37.819 38.000 -0.091 0.000 1.073 193 I HN 0.360 nan 8.210 nan 0.000 0.424 194 N N 1.415 120.068 118.700 -0.078 0.000 2.166 194 N HA -0.118 4.623 4.740 0.001 0.000 0.186 194 N C 1.822 177.343 175.510 0.017 0.000 1.019 194 N CA 1.484 54.529 53.050 -0.008 0.000 0.856 194 N CB -0.463 38.009 38.487 -0.025 0.000 0.993 194 N HN 0.475 nan 8.380 nan 0.000 0.426 195 A N 0.711 123.499 122.820 -0.054 0.000 1.930 195 A HA 0.078 4.398 4.320 0.001 0.000 0.217 195 A C 2.318 179.879 177.584 -0.039 0.000 1.175 195 A CA 1.707 53.719 52.037 -0.042 0.000 0.627 195 A CB -0.827 18.133 19.000 -0.067 0.000 0.815 195 A HN 0.292 nan 8.150 nan 0.000 0.443 196 A N -0.907 121.830 122.820 -0.138 0.000 1.883 196 A HA -0.100 4.221 4.320 0.001 0.000 0.217 196 A C 2.051 179.554 177.584 -0.135 0.000 1.186 196 A CA 1.723 53.642 52.037 -0.198 0.000 0.624 196 A CB -0.785 17.914 19.000 -0.502 0.000 0.822 196 A HN 0.689 nan 8.150 nan 0.000 0.444 197 F N 0.242 120.088 119.950 -0.174 0.000 2.134 197 F HA -0.200 4.327 4.527 0.001 0.000 0.299 197 F C 2.265 178.078 175.800 0.022 0.000 1.097 197 F CA 1.961 59.901 58.000 -0.100 0.000 1.264 197 F CB -0.210 38.750 39.000 -0.068 0.000 1.001 197 F HN 0.097 nan 8.300 nan 0.000 0.479 198 M N -0.068 119.506 119.600 -0.043 0.000 2.159 198 M HA -0.192 4.289 4.480 0.001 0.000 0.263 198 M C 2.344 178.652 176.300 0.013 0.000 1.063 198 M CA 1.506 56.788 55.300 -0.030 0.000 1.110 198 M CB -1.507 31.121 32.600 0.047 0.000 1.374 198 M HN 0.267 nan 8.290 nan 0.000 0.411 199 L N -0.590 120.636 121.223 0.004 0.000 2.109 199 L HA -0.169 4.172 4.340 0.001 0.000 0.207 199 L C 2.437 179.331 176.870 0.041 0.000 1.086 199 L CA 0.692 55.515 54.840 -0.028 0.000 0.760 199 L CB -0.625 41.331 42.059 -0.172 0.000 0.910 199 L HN 0.236 nan 8.230 nan 0.000 0.437 200 L N -1.104 120.157 121.223 0.063 0.000 2.042 200 L HA -0.267 4.074 4.340 0.001 0.000 0.210 200 L C 2.577 179.431 176.870 -0.028 0.000 1.076 200 L CA 1.352 56.190 54.840 -0.004 0.000 0.749 200 L CB -0.571 41.376 42.059 -0.187 0.000 0.893 200 L HN 0.189 nan 8.230 nan 0.000 0.432 201 F N 0.968 120.783 119.950 -0.225 0.000 2.095 201 F HA -0.247 4.281 4.527 0.001 0.000 0.298 201 F C 2.539 178.326 175.800 -0.023 0.000 1.104 201 F CA 1.643 59.575 58.000 -0.113 0.000 1.232 201 F CB -0.176 38.633 39.000 -0.319 0.000 0.987 201 F HN -0.126 nan 8.300 nan 0.000 0.475 202 K N 0.133 120.485 120.400 -0.081 0.000 2.057 202 K HA -0.176 4.145 4.320 0.001 0.000 0.207 202 K C 1.786 178.310 176.600 -0.127 0.000 1.049 202 K CA 1.705 57.908 56.287 -0.140 0.000 0.931 202 K CB -0.719 31.770 32.500 -0.018 0.000 0.714 202 K HN 0.298 nan 8.250 nan 0.000 0.440 203 D N 0.722 121.095 120.400 -0.045 0.000 2.117 203 D HA -0.098 4.543 4.640 0.001 0.000 0.197 203 D C 1.818 178.088 176.300 -0.051 0.000 0.987 203 D CA 1.287 55.298 54.000 0.019 0.000 0.829 203 D CB -0.140 40.760 40.800 0.167 0.000 0.961 203 D HN 0.171 nan 8.370 nan 0.000 0.460 204 A N 1.273 124.000 122.820 -0.155 0.000 1.883 204 A HA -0.172 4.148 4.320 0.001 0.000 0.217 204 A C 2.340 179.859 177.584 -0.107 0.000 1.186 204 A CA 1.711 53.626 52.037 -0.202 0.000 0.624 204 A CB -0.936 17.838 19.000 -0.377 0.000 0.822 204 A HN 0.449 nan 8.150 nan 0.000 0.444 205 I N -2.902 117.546 120.570 -0.203 0.000 2.315 205 I HA -0.225 3.946 4.170 0.001 0.000 0.248 205 I C 2.264 178.399 176.117 0.030 0.000 1.117 205 I CA 1.732 62.962 61.300 -0.116 0.000 1.404 205 I CB -0.570 37.259 38.000 -0.285 0.000 1.071 205 I HN 0.188 nan 8.210 nan 0.000 0.419 206 R N 0.675 121.172 120.500 -0.005 0.000 2.090 206 R HA -0.025 4.316 4.340 0.001 0.000 0.228 206 R C 2.318 178.663 176.300 0.075 0.000 1.110 206 R CA 1.039 57.163 56.100 0.040 0.000 0.973 206 R CB -0.530 29.788 30.300 0.031 0.000 0.869 206 R HN 0.333 nan 8.270 nan 0.000 0.440 207 L N 0.436 121.707 121.223 0.081 0.000 2.056 207 L HA -0.109 4.231 4.340 0.001 0.000 0.207 207 L C 2.082 179.026 176.870 0.123 0.000 1.078 207 L CA 1.425 56.313 54.840 0.079 0.000 0.749 207 L CB -0.619 41.476 42.059 0.060 0.000 0.901 207 L HN 0.001 nan 8.230 nan 0.000 0.433 208 F N 0.260 120.232 119.950 0.038 0.000 2.126 208 F HA -0.221 4.307 4.527 0.001 0.000 0.299 208 F C 2.290 178.157 175.800 0.111 0.000 1.096 208 F CA 1.441 59.500 58.000 0.098 0.000 1.255 208 F CB -0.699 38.316 39.000 0.024 0.000 0.997 208 F HN 0.126 nan 8.300 nan 0.000 0.479 209 A N 0.452 123.219 122.820 -0.088 0.000 1.883 209 A HA -0.100 4.221 4.320 0.001 0.000 0.217 209 A C 2.438 179.936 177.584 -0.143 0.000 1.186 209 A CA 2.089 54.030 52.037 -0.161 0.000 0.624 209 A CB -1.617 17.378 19.000 -0.008 0.000 0.822 209 A HN 0.517 nan 8.150 nan 0.000 0.444 210 A N -1.985 120.809 122.820 -0.044 0.000 1.969 210 A HA -0.055 4.265 4.320 0.001 0.000 0.218 210 A C 2.144 179.716 177.584 -0.019 0.000 1.169 210 A CA 1.522 53.547 52.037 -0.020 0.000 0.635 210 A CB -0.687 18.323 19.000 0.018 0.000 0.810 210 A HN 0.612 nan 8.150 nan 0.000 0.445 211 Y N 1.268 121.456 120.300 -0.187 0.000 2.181 211 Y HA -0.189 4.362 4.550 0.001 0.000 0.288 211 Y C 2.159 177.985 175.900 -0.123 0.000 1.146 211 Y CA 1.499 59.526 58.100 -0.122 0.000 1.164 211 Y CB -0.824 37.627 38.460 -0.016 0.000 0.982 211 Y HN 0.496 nan 8.280 nan 0.000 0.515 212 N N 0.199 118.803 118.700 -0.161 0.000 2.106 212 N HA -0.154 4.587 4.740 0.001 0.000 0.188 212 N C 1.741 177.141 175.510 -0.183 0.000 1.029 212 N CA 1.709 54.608 53.050 -0.252 0.000 0.848 212 N CB -0.205 37.990 38.487 -0.487 0.000 1.007 212 N HN 0.375 nan 8.380 nan 0.000 0.423 213 E N -0.955 119.165 120.200 -0.132 0.000 2.160 213 E HA -0.122 4.228 4.350 0.001 0.000 0.195 213 E C 1.811 178.367 176.600 -0.073 0.000 0.991 213 E CA 1.029 57.379 56.400 -0.082 0.000 0.810 213 E CB -0.270 29.401 29.700 -0.048 0.000 0.742 213 E HN 0.558 nan 8.360 nan 0.000 0.466 214 G N 1.229 109.992 108.800 -0.063 0.000 2.403 214 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 214 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 214 G C 1.564 176.402 174.900 -0.103 0.000 1.154 214 G CA 0.114 45.188 45.100 -0.045 0.000 0.784 214 G HN 0.087 nan 8.290 nan 0.000 0.538 215 I N 0.751 121.190 120.570 -0.218 0.000 2.286 215 I HA -0.086 4.085 4.170 0.001 0.000 0.248 215 I C 2.690 178.682 176.117 -0.209 0.000 1.115 215 I CA 0.926 62.022 61.300 -0.342 0.000 1.392 215 I CB -0.607 36.896 38.000 -0.828 0.000 1.065 215 I HN 0.169 nan 8.210 nan 0.000 0.418 216 I N 1.179 121.652 120.570 -0.162 0.000 2.226 216 I HA -0.341 3.830 4.170 0.001 0.000 0.245 216 I C 2.454 178.535 176.117 -0.060 0.000 1.100 216 I CA 1.425 62.670 61.300 -0.092 0.000 1.374 216 I CB -0.364 37.596 38.000 -0.066 0.000 1.057 216 I HN 0.305 nan 8.210 nan 0.000 0.413 217 N N 1.091 119.758 118.700 -0.054 0.000 2.120 217 N HA -0.189 4.551 4.740 0.001 0.000 0.188 217 N C 1.768 177.262 175.510 -0.027 0.000 1.024 217 N CA 1.496 54.529 53.050 -0.029 0.000 0.852 217 N CB -0.268 38.206 38.487 -0.021 0.000 1.003 217 N HN 0.122 nan 8.380 nan 0.000 0.424 218 L N 1.028 122.224 121.223 -0.046 0.000 1.943 218 L HA -0.103 4.237 4.340 0.001 0.000 0.215 218 L C 2.397 179.240 176.870 -0.044 0.000 1.074 218 L CA 1.422 56.244 54.840 -0.031 0.000 0.759 218 L CB -0.994 41.034 42.059 -0.052 0.000 0.888 218 L HN 0.230 nan 8.230 nan 0.000 0.433 219 L N -0.842 120.311 121.223 -0.115 0.000 2.054 219 L HA -0.374 3.966 4.340 0.001 0.000 0.220 219 L C 2.539 179.394 176.870 -0.025 0.000 1.081 219 L CA 1.944 56.698 54.840 -0.144 0.000 0.780 219 L CB -0.780 41.207 42.059 -0.119 0.000 0.893 219 L HN 0.466 nan 8.230 nan 0.000 0.438 220 E N 0.348 120.553 120.200 0.009 0.000 2.070 220 E HA -0.252 4.098 4.350 0.001 0.000 0.197 220 E C 1.858 178.506 176.600 0.080 0.000 1.004 220 E CA 1.671 58.103 56.400 0.054 0.000 0.805 220 E CB 0.103 29.819 29.700 0.027 0.000 0.744 220 E HN 0.481 nan 8.360 nan 0.000 0.451 221 K N -0.894 119.532 120.400 0.043 0.000 2.374 221 K HA -0.022 4.299 4.320 0.001 0.000 0.196 221 K C 1.283 177.890 176.600 0.011 0.000 1.023 221 K CA -0.067 56.243 56.287 0.038 0.000 1.103 221 K CB 0.192 32.703 32.500 0.018 0.000 0.848 221 K HN 0.200 nan 8.250 nan 0.000 0.528 222 Y N 0.052 120.220 120.300 -0.220 0.000 2.616 222 Y HA -0.070 4.481 4.550 0.001 0.000 0.296 222 Y C 0.848 176.472 175.900 -0.460 0.000 1.154 222 Y CA 0.945 58.816 58.100 -0.380 0.000 1.325 222 Y CB 0.107 38.236 38.460 -0.552 0.000 1.007 222 Y HN -0.083 nan 8.280 nan 0.000 0.542 223 F N -1.146 118.818 119.950 0.022 0.000 2.500 223 F HA 0.045 4.573 4.527 0.001 0.000 0.285 223 F C 2.073 177.836 175.800 -0.061 0.000 1.088 223 F CA 0.554 58.536 58.000 -0.029 0.000 1.432 223 F CB -0.389 38.625 39.000 0.025 0.000 1.131 223 F HN -0.035 nan 8.300 nan 0.000 0.582 224 D N 1.400 121.872 120.400 0.120 0.000 2.338 224 D HA -0.018 4.622 4.640 0.001 0.000 0.239 224 D C 0.289 176.584 176.300 -0.009 0.000 1.095 224 D CA 0.224 54.255 54.000 0.052 0.000 0.888 224 D CB 0.003 40.839 40.800 0.061 0.000 0.899 224 D HN 0.263 nan 8.370 nan 0.000 0.525 225 M N -1.095 118.467 119.600 -0.063 0.000 2.724 225 M HA 0.405 4.885 4.480 0.001 0.000 0.310 225 M C -0.464 175.773 176.300 -0.105 0.000 1.217 225 M CA -0.935 54.311 55.300 -0.090 0.000 0.894 225 M CB 2.379 34.908 32.600 -0.118 0.000 1.719 225 M HN -0.431 nan 8.290 nan 0.000 0.479 226 K N 1.371 121.722 120.400 -0.080 0.000 2.339 226 K HA -0.019 4.302 4.320 0.001 0.000 0.260 226 K C 0.854 177.397 176.600 -0.096 0.000 0.989 226 K CA 0.065 56.311 56.287 -0.068 0.000 0.888 226 K CB 0.474 32.945 32.500 -0.048 0.000 0.983 226 K HN 0.663 nan 8.250 nan 0.000 0.515 227 K N 1.479 121.837 120.400 -0.070 0.000 2.062 227 K HA -0.164 4.156 4.320 0.001 0.000 0.205 227 K C 1.187 177.747 176.600 -0.066 0.000 1.051 227 K CA 1.398 57.642 56.287 -0.071 0.000 0.941 227 K CB 0.023 32.499 32.500 -0.040 0.000 0.719 227 K HN 0.445 nan 8.250 nan 0.000 0.440 228 N N 1.082 119.755 118.700 -0.046 0.000 2.216 228 N HA -0.110 4.631 4.740 0.001 0.000 0.183 228 N C 1.874 177.363 175.510 -0.035 0.000 1.017 228 N CA 0.840 53.872 53.050 -0.030 0.000 0.861 228 N CB 0.001 38.478 38.487 -0.017 0.000 0.986 228 N HN 0.343 nan 8.380 nan 0.000 0.428 229 Q N 0.493 120.263 119.800 -0.051 0.000 1.956 229 Q HA -0.142 4.199 4.340 0.001 0.000 0.208 229 Q C 2.043 177.993 176.000 -0.083 0.000 0.998 229 Q CA 1.560 57.330 55.803 -0.055 0.000 0.855 229 Q CB -0.309 28.386 28.738 -0.072 0.000 0.928 229 Q HN 0.374 nan 8.270 nan 0.000 0.418 230 C N 0.872 120.050 119.300 -0.202 0.000 2.385 230 C HA -0.153 4.308 4.460 0.001 0.000 0.312 230 C C 2.264 177.189 174.990 -0.108 0.000 1.472 230 C CA 0.987 59.768 59.018 -0.395 0.000 1.775 230 C CB -1.179 26.203 27.740 -0.597 0.000 1.662 230 C HN 0.439 nan 8.230 nan 0.000 0.583 231 K N 0.220 120.608 120.400 -0.020 0.000 2.365 231 K HA 0.048 4.369 4.320 0.001 0.000 0.195 231 K C 1.823 178.465 176.600 0.070 0.000 1.079 231 K CA 0.240 56.552 56.287 0.041 0.000 0.979 231 K CB 0.000 32.511 32.500 0.018 0.000 0.929 231 K HN 0.436 nan 8.250 nan 0.000 0.523 232 E N 0.501 120.734 120.200 0.054 0.000 2.016 232 E HA -0.085 4.266 4.350 0.001 0.000 0.190 232 E C 1.846 178.506 176.600 0.100 0.000 0.985 232 E CA 1.062 57.499 56.400 0.062 0.000 0.802 232 E CB -0.240 29.484 29.700 0.040 0.000 0.762 232 E HN 0.459 nan 8.360 nan 0.000 0.448 233 G N 2.275 111.152 108.800 0.128 0.000 2.839 233 G HA2 -0.351 3.610 3.960 0.001 0.000 0.221 233 G HA3 -0.351 3.610 3.960 0.001 0.000 0.221 233 G C 1.462 176.491 174.900 0.214 0.000 1.271 233 G CA 1.363 46.595 45.100 0.220 0.000 0.789 233 G HN 0.254 nan 8.290 nan 0.000 0.659 234 L N 1.083 122.487 121.223 0.301 0.000 2.151 234 L HA -0.179 4.162 4.340 0.001 0.000 0.215 234 L C 2.192 179.140 176.870 0.132 0.000 1.084 234 L CA 2.905 57.839 54.840 0.156 0.000 0.764 234 L CB -0.791 41.377 42.059 0.182 0.000 0.891 234 L HN 0.453 nan 8.230 nan 0.000 0.435 235 D N -1.420 119.054 120.400 0.123 0.000 2.183 235 D HA -0.139 4.501 4.640 0.001 0.000 0.203 235 D C 2.175 178.544 176.300 0.115 0.000 0.969 235 D CA 1.043 55.106 54.000 0.106 0.000 0.842 235 D CB -0.012 40.839 40.800 0.085 0.000 0.957 235 D HN 0.489 nan 8.370 nan 0.000 0.484 236 I N -0.431 120.211 120.570 0.121 0.000 2.163 236 I HA -0.219 3.952 4.170 0.001 0.000 0.240 236 I C 1.897 178.098 176.117 0.140 0.000 1.081 236 I CA 0.804 62.182 61.300 0.131 0.000 1.353 236 I CB -0.343 37.722 38.000 0.109 0.000 1.054 236 I HN 0.102 nan 8.210 nan 0.000 0.407 237 Y N 1.908 122.196 120.300 -0.019 0.000 2.274 237 Y HA -0.244 4.307 4.550 0.001 0.000 0.290 237 Y C 2.488 178.419 175.900 0.052 0.000 1.145 237 Y CA 1.583 59.645 58.100 -0.064 0.000 1.203 237 Y CB -0.088 38.251 38.460 -0.201 0.000 0.984 237 Y HN -0.025 nan 8.280 nan 0.000 0.533 238 K N 0.178 120.690 120.400 0.187 0.000 2.002 238 K HA -0.205 4.116 4.320 0.001 0.000 0.209 238 K C 2.073 178.717 176.600 0.074 0.000 1.048 238 K CA 1.945 58.312 56.287 0.133 0.000 0.930 238 K CB -0.173 32.399 32.500 0.120 0.000 0.714 238 K HN 0.263 nan 8.250 nan 0.000 0.438 239 K N -0.260 120.203 120.400 0.104 0.000 2.296 239 K HA -0.073 4.247 4.320 0.001 0.000 0.200 239 K C 1.847 178.521 176.600 0.123 0.000 1.048 239 K CA 0.498 56.849 56.287 0.106 0.000 0.966 239 K CB -0.090 32.486 32.500 0.126 0.000 0.754 239 K HN 0.065 nan 8.250 nan 0.000 0.466 240 F N 1.677 121.580 119.950 -0.079 0.000 2.102 240 F HA -0.202 4.325 4.527 0.001 0.000 0.298 240 F C 1.499 177.135 175.800 -0.273 0.000 1.105 240 F CA 1.407 59.261 58.000 -0.244 0.000 1.239 240 F CB -0.120 38.611 39.000 -0.448 0.000 0.991 240 F HN -0.118 nan 8.300 nan 0.000 0.474 241 L N 0.078 121.221 121.223 -0.135 0.000 2.079 241 L HA -0.219 4.122 4.340 0.001 0.000 0.210 241 L C 2.601 179.373 176.870 -0.163 0.000 1.081 241 L CA 1.838 56.553 54.840 -0.209 0.000 0.752 241 L CB -1.532 40.442 42.059 -0.143 0.000 0.896 241 L HN 0.382 nan 8.230 nan 0.000 0.433 242 T N -2.986 111.515 114.554 -0.088 0.000 2.985 242 T HA -0.111 4.240 4.350 0.001 0.000 0.266 242 T C 1.986 176.639 174.700 -0.077 0.000 1.076 242 T CA 0.525 62.590 62.100 -0.059 0.000 1.135 242 T CB -0.085 68.777 68.868 -0.010 0.000 0.890 242 T HN 0.174 nan 8.240 nan 0.000 0.480 243 R N -0.189 120.252 120.500 -0.099 0.000 2.090 243 R HA 0.271 4.612 4.340 0.001 0.000 0.228 243 R C 2.384 178.581 176.300 -0.172 0.000 1.110 243 R CA 1.174 57.230 56.100 -0.072 0.000 0.973 243 R CB -0.550 29.784 30.300 0.057 0.000 0.869 243 R HN 0.280 nan 8.270 nan 0.000 0.440 244 M N -0.046 119.344 119.600 -0.350 0.000 2.143 244 M HA -0.209 4.272 4.480 0.001 0.000 0.258 244 M C 1.719 177.898 176.300 -0.201 0.000 1.071 244 M CA 1.883 56.969 55.300 -0.356 0.000 1.088 244 M CB -0.210 32.136 32.600 -0.423 0.000 1.360 244 M HN 0.075 nan 8.290 nan 0.000 0.404 245 T N -1.082 113.388 114.554 -0.140 0.000 2.857 245 T HA -0.076 4.275 4.350 0.001 0.000 0.266 245 T C 1.931 176.603 174.700 -0.047 0.000 1.048 245 T CA 1.166 63.218 62.100 -0.080 0.000 1.139 245 T CB -0.175 68.661 68.868 -0.053 0.000 0.874 245 T HN 0.375 nan 8.240 nan 0.000 0.455 246 R N 0.323 120.800 120.500 -0.037 0.000 2.092 246 R HA 0.093 4.434 4.340 0.001 0.000 0.231 246 R C 2.353 178.670 176.300 0.029 0.000 1.119 246 R CA 0.877 56.983 56.100 0.010 0.000 0.970 246 R CB -0.287 30.023 30.300 0.016 0.000 0.864 246 R HN 0.392 nan 8.270 nan 0.000 0.440 247 I N -0.139 120.409 120.570 -0.036 0.000 2.226 247 I HA -0.301 3.869 4.170 0.001 0.000 0.245 247 I C 2.501 178.624 176.117 0.010 0.000 1.100 247 I CA 1.426 62.697 61.300 -0.050 0.000 1.374 247 I CB -0.459 37.413 38.000 -0.213 0.000 1.057 247 I HN 0.241 nan 8.210 nan 0.000 0.413 248 S N 0.596 116.266 115.700 -0.051 0.000 2.382 248 S HA -0.193 4.277 4.470 0.001 0.000 0.228 248 S C 1.926 176.548 174.600 0.037 0.000 1.027 248 S CA 1.297 59.482 58.200 -0.025 0.000 0.991 248 S CB -0.183 62.983 63.200 -0.057 0.000 0.823 248 S HN 0.348 nan 8.310 nan 0.000 0.469 249 E N 0.435 120.671 120.200 0.060 0.000 2.106 249 E HA -0.075 4.275 4.350 0.001 0.000 0.192 249 E C 1.671 178.353 176.600 0.138 0.000 0.984 249 E CA 0.824 57.272 56.400 0.080 0.000 0.806 249 E CB -0.638 29.111 29.700 0.081 0.000 0.750 249 E HN 0.714 nan 8.360 nan 0.000 0.458 250 F N 1.447 121.431 119.950 0.057 0.000 2.095 250 F HA -0.175 4.352 4.527 0.001 0.000 0.298 250 F C 2.113 178.003 175.800 0.150 0.000 1.104 250 F CA 1.281 59.354 58.000 0.121 0.000 1.232 250 F CB -0.159 38.904 39.000 0.106 0.000 0.987 250 F HN -0.072 nan 8.300 nan 0.000 0.475 251 L N 0.251 121.588 121.223 0.189 0.000 2.465 251 L HA -0.130 4.211 4.340 0.001 0.000 0.224 251 L C 2.332 179.219 176.870 0.029 0.000 1.145 251 L CA 1.085 56.000 54.840 0.124 0.000 0.834 251 L CB -0.591 41.550 42.059 0.136 0.000 0.944 251 L HN 0.195 nan 8.230 nan 0.000 0.451 252 K N 0.154 120.558 120.400 0.007 0.000 2.186 252 K HA -0.058 4.262 4.320 0.001 0.000 0.202 252 K C 1.894 178.457 176.600 -0.061 0.000 1.052 252 K CA 0.653 56.929 56.287 -0.018 0.000 0.965 252 K CB 0.232 32.729 32.500 -0.006 0.000 0.746 252 K HN 0.047 nan 8.250 nan 0.000 0.457 253 V N 1.803 121.660 119.914 -0.094 0.000 2.343 253 V HA -0.235 3.886 4.120 0.001 0.000 0.247 253 V C 2.540 178.522 176.094 -0.187 0.000 1.051 253 V CA 2.004 64.205 62.300 -0.165 0.000 1.036 253 V CB -0.691 31.003 31.823 -0.214 0.000 0.654 253 V HN 0.515 nan 8.190 nan 0.000 0.451 254 A N -0.182 122.559 122.820 -0.132 0.000 1.933 254 A HA -0.264 4.056 4.320 0.001 0.000 0.218 254 A C 2.304 179.809 177.584 -0.132 0.000 1.175 254 A CA 1.916 53.888 52.037 -0.108 0.000 0.628 254 A CB -0.472 18.449 19.000 -0.132 0.000 0.814 254 A HN 0.664 nan 8.150 nan 0.000 0.444 255 E N -0.241 119.907 120.200 -0.086 0.000 2.072 255 E HA -0.259 4.092 4.350 0.001 0.000 0.191 255 E C 2.081 178.632 176.600 -0.081 0.000 0.985 255 E CA 1.339 57.699 56.400 -0.068 0.000 0.801 255 E CB -0.226 29.454 29.700 -0.034 0.000 0.750 255 E HN 0.746 nan 8.360 nan 0.000 0.452 256 Q N -0.010 119.735 119.800 -0.093 0.000 2.124 256 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 256 Q C 2.286 178.217 176.000 -0.116 0.000 0.977 256 Q CA 1.500 57.245 55.803 -0.097 0.000 0.850 256 Q CB 0.079 28.753 28.738 -0.106 0.000 0.901 256 Q HN 0.213 nan 8.270 nan 0.000 0.429 257 V N -0.857 118.966 119.914 -0.153 0.000 2.809 257 V HA -0.070 4.050 4.120 0.001 0.000 0.256 257 V C 1.321 177.342 176.094 -0.121 0.000 1.080 257 V CA 1.709 63.911 62.300 -0.163 0.000 1.102 257 V CB 0.221 31.912 31.823 -0.221 0.000 0.705 257 V HN 0.700 nan 8.190 nan 0.000 0.475 258 G N -0.636 108.099 108.800 -0.108 0.000 2.183 258 G HA2 -0.156 3.805 3.960 0.001 0.000 0.168 258 G HA3 -0.156 3.805 3.960 0.001 0.000 0.168 258 G C 0.112 174.957 174.900 -0.091 0.000 1.008 258 G CA -0.149 44.900 45.100 -0.086 0.000 0.677 258 G HN 0.388 nan 8.290 nan 0.000 0.498 259 I N 1.811 122.301 120.570 -0.133 0.000 2.880 259 I HA 0.027 4.198 4.170 0.001 0.000 0.296 259 I C 0.904 176.967 176.117 -0.090 0.000 1.220 259 I CA 0.101 61.299 61.300 -0.170 0.000 1.435 259 I CB 0.410 38.181 38.000 -0.381 0.000 1.339 259 I HN 0.206 nan 8.210 nan 0.000 0.583 260 D N 5.441 125.809 120.400 -0.053 0.000 2.472 260 D HA -0.060 4.581 4.640 0.001 0.000 0.248 260 D C 1.023 177.333 176.300 0.016 0.000 1.174 260 D CA 0.088 54.083 54.000 -0.009 0.000 0.883 260 D CB 0.751 41.558 40.800 0.013 0.000 1.149 260 D HN 0.277 nan 8.370 nan 0.000 0.488 261 R N 2.621 123.130 120.500 0.015 0.000 2.193 261 R HA 0.051 4.392 4.340 0.001 0.000 0.229 261 R C 2.217 178.549 176.300 0.054 0.000 1.110 261 R CA 1.070 57.189 56.100 0.032 0.000 0.988 261 R CB -0.388 29.923 30.300 0.019 0.000 0.871 261 R HN 0.595 nan 8.270 nan 0.000 0.458 262 G N 0.393 109.223 108.800 0.051 0.000 2.448 262 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 262 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 262 G C 0.715 175.670 174.900 0.090 0.000 1.127 262 G CA 0.811 45.947 45.100 0.061 0.000 0.766 262 G HN 0.229 nan 8.290 nan 0.000 0.552 263 D N -0.090 120.385 120.400 0.124 0.000 2.349 263 D HA 0.126 4.766 4.640 0.001 0.000 0.215 263 D C 0.873 177.327 176.300 0.256 0.000 1.016 263 D CA -0.019 54.096 54.000 0.192 0.000 0.870 263 D CB 0.516 41.474 40.800 0.263 0.000 0.917 263 D HN 0.270 nan 8.370 nan 0.000 0.524 264 I N 2.863 123.569 120.570 0.227 0.000 2.365 264 I HA 0.174 4.344 4.170 0.001 0.000 0.291 264 I C -1.992 174.204 176.117 0.132 0.000 1.004 264 I CA -1.755 59.691 61.300 0.243 0.000 1.311 264 I CB 1.376 39.493 38.000 0.195 0.000 1.401 264 I HN -0.245 nan 8.210 nan 0.000 0.491 265 P HA 0.205 nan 4.420 nan 0.000 0.282 265 P C -1.200 176.135 177.300 0.058 0.000 1.259 265 P CA -0.490 62.657 63.100 0.079 0.000 0.826 265 P CB 0.807 32.564 31.700 0.095 0.000 1.064 266 D N 1.064 121.508 120.400 0.073 0.000 2.295 266 D HA 0.203 4.844 4.640 0.001 0.000 0.248 266 D C -0.618 175.725 176.300 0.072 0.000 1.154 266 D CA -0.181 53.854 54.000 0.058 0.000 0.857 266 D CB 0.091 40.929 40.800 0.063 0.000 1.117 266 D HN 0.198 nan 8.370 nan 0.000 0.468 267 L N 3.583 124.822 121.223 0.026 0.000 2.287 267 L HA 0.331 4.672 4.340 0.001 0.000 0.280 267 L C -0.110 176.787 176.870 0.044 0.000 1.055 267 L CA -0.563 54.296 54.840 0.032 0.000 0.863 267 L CB 0.507 42.508 42.059 -0.096 0.000 1.245 267 L HN 0.407 nan 8.230 nan 0.000 0.432 268 S N 2.353 118.098 115.700 0.074 0.000 2.488 268 S HA 0.463 4.933 4.470 0.001 0.000 0.151 268 S C -0.735 173.911 174.600 0.078 0.000 1.401 268 S CA -0.748 57.487 58.200 0.058 0.000 1.221 268 S CB 0.995 64.221 63.200 0.043 0.000 1.407 268 S HN 0.586 nan 8.310 nan 0.000 0.406 269 Q N 1.464 121.323 119.800 0.099 0.000 2.597 269 Q HA 0.565 4.905 4.340 0.001 0.000 0.227 269 Q C -0.184 175.908 176.000 0.152 0.000 0.803 269 Q CA 0.825 56.699 55.803 0.118 0.000 1.030 269 Q CB 0.653 29.475 28.738 0.141 0.000 1.559 269 Q HN 1.932 nan 8.270 nan 0.000 0.481 270 A N 3.697 126.595 122.820 0.131 0.000 3.294 270 A HA -0.077 4.244 4.320 0.001 0.000 0.242 270 A C -1.857 175.861 177.584 0.223 0.000 1.282 270 A CA 0.748 52.876 52.037 0.151 0.000 1.197 270 A CB -1.839 17.226 19.000 0.109 0.000 1.145 270 A HN 0.618 nan 8.150 nan 0.000 0.898 271 P HA 0.261 nan 4.420 nan 0.000 0.276 271 P C 0.856 178.279 177.300 0.204 0.000 1.585 271 P CA 0.797 64.021 63.100 0.206 0.000 1.162 271 P CB 0.084 31.845 31.700 0.102 0.000 1.556 272 S N -1.796 114.009 115.700 0.175 0.000 2.475 272 S HA 0.036 4.506 4.470 0.001 0.000 0.224 272 S C 1.532 176.191 174.600 0.100 0.000 1.042 272 S CA 0.263 58.533 58.200 0.118 0.000 0.935 272 S CB -0.975 62.271 63.200 0.076 0.000 0.801 272 S HN -0.041 nan 8.310 nan 0.000 0.509 273 S N 2.628 118.370 115.700 0.070 0.000 2.988 273 S HA 0.156 4.627 4.470 0.001 0.000 0.237 273 S C 1.007 175.516 174.600 -0.152 0.000 0.989 273 S CA -0.052 58.117 58.200 -0.051 0.000 1.054 273 S CB -0.707 62.410 63.200 -0.138 0.000 0.818 273 S HN 0.397 nan 8.310 nan 0.000 0.526 274 L N 1.243 122.453 121.223 -0.021 0.000 2.740 274 L HA 0.068 4.408 4.340 0.001 0.000 0.242 274 L C 0.531 177.363 176.870 -0.063 0.000 1.175 274 L CA 1.254 56.070 54.840 -0.039 0.000 0.859 274 L CB -0.598 41.529 42.059 0.113 0.000 0.992 274 L HN 0.381 nan 8.230 nan 0.000 0.454 275 L N 0.334 121.524 121.223 -0.055 0.000 2.923 275 L HA 0.234 4.574 4.340 0.001 0.000 0.231 275 L C 0.198 177.080 176.870 0.019 0.000 1.300 275 L CA -0.149 54.684 54.840 -0.011 0.000 1.184 275 L CB -0.406 41.657 42.059 0.006 0.000 1.511 275 L HN 0.273 nan 8.230 nan 0.000 0.448 276 D N -1.657 118.732 120.400 -0.018 0.000 2.520 276 D HA 0.042 4.683 4.640 0.001 0.000 0.223 276 D C 1.497 177.860 176.300 0.104 0.000 1.186 276 D CA -0.013 54.039 54.000 0.087 0.000 0.821 276 D CB 0.462 41.248 40.800 -0.023 0.000 1.072 276 D HN 0.085 nan 8.370 nan 0.000 0.518 277 A N 0.364 123.204 122.820 0.033 0.000 2.248 277 A HA 0.174 4.494 4.320 0.001 0.000 0.210 277 A C 1.527 179.154 177.584 0.072 0.000 1.174 277 A CA 0.564 52.636 52.037 0.059 0.000 0.750 277 A CB -0.488 18.536 19.000 0.039 0.000 0.780 277 A HN 0.367 nan 8.150 nan 0.000 0.478 278 L N -1.903 119.366 121.223 0.076 0.000 2.966 278 L HA 0.167 4.507 4.340 0.001 0.000 0.262 278 L C 1.721 178.640 176.870 0.082 0.000 1.165 278 L CA 0.185 55.063 54.840 0.064 0.000 0.978 278 L CB 0.221 42.292 42.059 0.019 0.000 1.337 278 L HN 0.467 nan 8.230 nan 0.000 0.563 279 E N 1.656 121.940 120.200 0.140 0.000 2.516 279 E HA -0.157 4.194 4.350 0.001 0.000 0.199 279 E C 0.559 177.239 176.600 0.134 0.000 1.069 279 E CA 0.146 56.641 56.400 0.159 0.000 0.876 279 E CB 0.285 30.134 29.700 0.249 0.000 0.843 279 E HN 0.569 nan 8.360 nan 0.000 0.530 280 Q N 0.272 120.142 119.800 0.117 0.000 3.247 280 Q HA 0.098 4.438 4.340 0.001 0.000 0.326 280 Q C -0.094 175.994 176.000 0.147 0.000 1.402 280 Q CA -0.354 55.508 55.803 0.098 0.000 0.994 280 Q CB 0.019 28.797 28.738 0.066 0.000 1.647 280 Q HN 0.089 nan 8.270 nan 0.000 0.523 281 H N 0.000 119.088 119.070 0.030 0.000 2.539 281 H HA 0.000 4.557 4.556 0.001 0.000 0.296 281 H CA 0.000 56.063 56.048 0.024 0.000 1.023 281 H CB 0.000 29.779 29.762 0.027 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496