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 2o65_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIRGQ VFFRQRVSSE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLHS 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.290 177.300 -0.017 0.000 1.155 33 P CA 0.000 63.109 63.100 0.015 0.000 0.800 33 P CB 0.000 31.738 31.700 0.064 0.000 0.726 34 L N 0.641 121.839 121.223 -0.042 0.000 0.585 34 L HA -0.188 4.152 4.340 0.001 0.000 0.356 34 L C 1.293 177.975 176.870 -0.314 0.000 0.995 34 L CA 1.634 56.395 54.840 -0.132 0.000 1.223 34 L CB -0.344 41.654 42.059 -0.101 0.000 0.010 34 L HN 0.537 nan 8.230 nan 0.000 0.091 35 E N -0.022 119.903 120.200 -0.457 0.000 2.160 35 E HA -0.064 4.286 4.350 0.001 0.000 0.195 35 E C 0.934 177.338 176.600 -0.327 0.000 0.991 35 E CA 1.529 57.504 56.400 -0.708 0.000 0.810 35 E CB -0.220 29.215 29.700 -0.443 0.000 0.742 35 E HN 0.457 nan 8.360 nan 0.000 0.466 36 S N 0.783 116.380 115.700 -0.172 0.000 4.120 36 S HA 0.097 4.568 4.470 0.001 0.000 0.196 36 S C -0.245 174.309 174.600 -0.077 0.000 1.447 36 S CA -0.396 57.761 58.200 -0.073 0.000 0.939 36 S CB -0.203 62.960 63.200 -0.062 0.000 1.496 36 S HN 0.333 nan 8.310 nan 0.000 0.460 37 Q N 1.028 120.769 119.800 -0.098 0.000 2.139 37 Q HA 0.288 4.628 4.340 0.001 0.000 0.219 37 Q C -1.047 174.619 176.000 -0.557 0.000 0.805 37 Q CA -0.123 55.507 55.803 -0.288 0.000 1.024 37 Q CB 0.645 29.183 28.738 -0.333 0.000 1.163 37 Q HN 0.542 nan 8.270 nan 0.000 0.485 38 Y N 0.487 120.786 120.300 -0.001 0.000 2.492 38 Y HA 0.359 4.909 4.550 0.001 0.000 0.346 38 Y C -0.403 175.500 175.900 0.005 0.000 0.997 38 Y CA -1.061 57.051 58.100 0.020 0.000 1.025 38 Y CB 1.854 40.341 38.460 0.046 0.000 1.263 38 Y HN -0.103 nan 8.280 nan 0.000 0.454 39 Q N 3.046 122.942 119.800 0.160 0.000 2.431 39 Q HA 0.430 4.770 4.340 0.001 0.000 0.249 39 Q C -1.100 174.962 176.000 0.103 0.000 1.025 39 Q CA -0.554 55.305 55.803 0.094 0.000 0.835 39 Q CB 1.159 29.934 28.738 0.061 0.000 1.207 39 Q HN 0.676 nan 8.270 nan 0.000 0.490 40 V N 2.542 122.503 119.914 0.078 0.000 2.872 40 V HA 0.363 4.484 4.120 0.001 0.000 0.307 40 V C 0.946 177.094 176.094 0.090 0.000 1.072 40 V CA 0.416 62.757 62.300 0.068 0.000 1.148 40 V CB 0.936 32.743 31.823 -0.025 0.000 0.954 40 V HN 0.866 nan 8.190 nan 0.000 0.490 41 G N 3.376 112.261 108.800 0.141 0.000 3.183 41 G HA2 0.694 4.654 3.960 0.001 0.000 0.247 41 G HA3 0.694 4.654 3.960 0.001 0.000 0.247 41 G C -2.989 172.037 174.900 0.209 0.000 1.211 41 G CA -1.065 44.121 45.100 0.143 0.000 0.835 41 G HN 0.572 nan 8.290 nan 0.000 0.604 42 P HA 0.263 nan 4.420 nan 0.000 0.273 42 P C -0.716 176.633 177.300 0.082 0.000 1.258 42 P CA -0.370 62.799 63.100 0.116 0.000 0.802 42 P CB 0.469 32.209 31.700 0.067 0.000 1.040 43 L N 0.740 121.932 121.223 -0.052 0.000 2.262 43 L HA 0.208 4.549 4.340 0.001 0.000 0.288 43 L C 0.654 177.464 176.870 -0.101 0.000 1.035 43 L CA 0.269 54.967 54.840 -0.238 0.000 0.820 43 L CB 0.069 41.941 42.059 -0.312 0.000 1.204 43 L HN 0.260 nan 8.230 nan 0.000 0.424 44 L N 4.576 125.760 121.223 -0.065 0.000 2.554 44 L HA 0.412 4.753 4.340 0.001 0.000 0.226 44 L C 0.997 177.880 176.870 0.021 0.000 1.137 44 L CA 0.433 55.273 54.840 -0.001 0.000 0.863 44 L CB -0.716 41.356 42.059 0.022 0.000 0.985 44 L HN 0.805 nan 8.230 nan 0.000 0.451 45 G N -1.458 107.349 108.800 0.013 0.000 2.327 45 G HA2 0.384 4.344 3.960 0.001 0.000 0.291 45 G HA3 0.384 4.344 3.960 0.001 0.000 0.291 45 G C -1.551 173.399 174.900 0.083 0.000 1.290 45 G CA 0.192 45.354 45.100 0.103 0.000 0.857 45 G HN -0.006 nan 8.290 nan 0.000 0.520 46 S N -2.074 113.682 115.700 0.094 0.000 2.645 46 S HA 0.922 5.392 4.470 0.001 0.000 0.268 46 S C 0.039 174.300 174.600 -0.566 0.000 1.110 46 S CA 0.966 59.023 58.200 -0.238 0.000 0.823 46 S CB 0.995 64.090 63.200 -0.176 0.000 1.091 46 S HN 3.014 nan 8.310 nan 0.000 0.466 47 G N 0.920 109.275 108.800 -0.741 0.000 2.366 47 G HA2 0.368 4.329 3.960 0.001 0.000 0.190 47 G HA3 0.368 4.329 3.960 0.001 0.000 0.190 47 G C 0.782 175.309 174.900 -0.622 0.000 1.299 47 G CA 0.378 45.092 45.100 -0.643 0.000 1.056 47 G HN 1.749 nan 8.290 nan 0.000 0.468 48 G N 0.121 108.636 108.800 -0.475 0.000 2.402 48 G HA2 0.185 4.145 3.960 0.001 0.000 0.216 48 G HA3 0.185 4.145 3.960 0.001 0.000 0.216 48 G C 1.786 176.552 174.900 -0.223 0.000 1.162 48 G CA 2.112 47.058 45.100 -0.257 0.000 0.777 48 G HN 1.084 nan 8.290 nan 0.000 0.539 49 F N 0.731 120.639 119.950 -0.070 0.000 2.171 49 F HA 0.301 4.828 4.527 0.001 0.000 0.300 49 F C 1.445 177.220 175.800 -0.041 0.000 1.090 49 F CA 0.557 58.515 58.000 -0.069 0.000 1.293 49 F CB -0.607 38.350 39.000 -0.073 0.000 1.013 49 F HN 0.453 nan 8.300 nan 0.000 0.486 50 G N -0.642 107.938 108.800 -0.366 0.000 2.272 50 G HA2 0.301 4.261 3.960 0.001 0.000 0.068 50 G HA3 0.301 4.261 3.960 0.001 0.000 0.068 50 G C -1.109 173.674 174.900 -0.194 0.000 1.073 50 G CA -0.233 44.793 45.100 -0.124 0.000 1.154 50 G HN 0.396 nan 8.290 nan 0.000 0.429 51 S N -0.137 115.616 115.700 0.089 0.000 2.680 51 S HA 0.576 5.046 4.470 0.001 0.000 0.262 51 S C -0.750 173.985 174.600 0.226 0.000 1.138 51 S CA -0.430 57.818 58.200 0.080 0.000 1.072 51 S CB 1.707 64.925 63.200 0.030 0.000 1.097 51 S HN 1.049 nan 8.310 nan 0.000 0.468 52 V N 3.892 123.929 119.914 0.205 0.000 2.427 52 V HA 0.558 4.678 4.120 0.001 0.000 0.286 52 V C -0.932 175.185 176.094 0.039 0.000 1.034 52 V CA -0.368 62.053 62.300 0.201 0.000 0.893 52 V CB 0.661 32.585 31.823 0.169 0.000 0.982 52 V HN 0.824 nan 8.190 nan 0.000 0.452 53 Y N 1.234 121.615 120.300 0.135 0.000 2.630 53 Y HA 0.498 5.048 4.550 0.001 0.000 0.337 53 Y C 0.600 176.550 175.900 0.084 0.000 1.051 53 Y CA -0.711 57.452 58.100 0.105 0.000 1.121 53 Y CB 2.098 40.632 38.460 0.122 0.000 1.299 53 Y HN 0.482 nan 8.280 nan 0.000 0.498 54 S N 0.932 116.789 115.700 0.262 0.000 2.466 54 S HA 0.579 5.049 4.470 0.001 0.000 0.313 54 S C -0.090 174.608 174.600 0.164 0.000 1.078 54 S CA -0.461 57.839 58.200 0.167 0.000 1.115 54 S CB -0.775 62.497 63.200 0.120 0.000 1.006 54 S HN 0.873 nan 8.310 nan 0.000 0.487 55 G N 2.900 111.791 108.800 0.151 0.000 2.521 55 G HA2 0.740 4.700 3.960 0.001 0.000 0.323 55 G HA3 0.740 4.700 3.960 0.001 0.000 0.323 55 G C -1.087 173.905 174.900 0.154 0.000 1.211 55 G CA -0.634 44.556 45.100 0.151 0.000 0.979 55 G HN 0.634 nan 8.290 nan 0.000 0.490 56 I N 0.008 120.686 120.570 0.180 0.000 2.563 56 I HA 0.260 4.430 4.170 0.001 0.000 0.281 56 I C 0.253 176.474 176.117 0.173 0.000 1.110 56 I CA -0.508 60.883 61.300 0.153 0.000 1.073 56 I CB 1.887 39.945 38.000 0.097 0.000 1.215 56 I HN 0.431 nan 8.210 nan 0.000 0.460 57 R N 4.910 125.540 120.500 0.216 0.000 2.488 57 R HA 0.079 4.419 4.340 0.001 0.000 0.317 57 R C 0.553 176.818 176.300 -0.059 0.000 0.941 57 R CA 0.215 56.334 56.100 0.032 0.000 1.076 57 R CB 0.723 31.048 30.300 0.041 0.000 0.917 57 R HN 0.576 nan 8.270 nan 0.000 0.407 58 V N 3.673 123.512 119.914 -0.125 0.000 2.427 58 V HA -0.248 3.872 4.120 0.001 0.000 0.248 58 V C 2.483 178.525 176.094 -0.086 0.000 1.051 58 V CA 2.036 64.288 62.300 -0.080 0.000 1.048 58 V CB -0.592 31.183 31.823 -0.080 0.000 0.666 58 V HN 0.940 nan 8.190 nan 0.000 0.456 59 S N 1.847 117.464 115.700 -0.138 0.000 2.389 59 S HA -0.268 4.202 4.470 0.001 0.000 0.231 59 S C 1.193 175.760 174.600 -0.054 0.000 1.052 59 S CA 2.315 60.454 58.200 -0.101 0.000 1.053 59 S CB -0.334 62.790 63.200 -0.127 0.000 0.886 59 S HN 0.880 nan 8.310 nan 0.000 0.456 60 D N -1.305 119.071 120.400 -0.039 0.000 3.279 60 D HA 0.175 4.815 4.640 0.001 0.000 0.336 60 D C -0.031 176.271 176.300 0.004 0.000 1.512 60 D CA -0.411 53.582 54.000 -0.012 0.000 0.754 60 D CB -1.871 38.927 40.800 -0.004 0.000 1.278 60 D HN 0.282 nan 8.370 nan 0.000 0.553 61 N N 0.191 118.894 118.700 0.004 0.000 2.661 61 N HA -0.212 4.529 4.740 0.001 0.000 0.249 61 N C -0.374 175.159 175.510 0.039 0.000 1.142 61 N CA 0.452 53.515 53.050 0.021 0.000 0.727 61 N CB -0.549 37.949 38.487 0.018 0.000 1.099 61 N HN 0.480 nan 8.380 nan 0.000 0.558 62 L N 1.497 122.749 121.223 0.049 0.000 2.361 62 L HA 0.399 4.739 4.340 0.001 0.000 0.278 62 L C -2.056 174.869 176.870 0.091 0.000 1.113 62 L CA -1.066 53.814 54.840 0.066 0.000 0.849 62 L CB 0.437 42.539 42.059 0.072 0.000 1.155 62 L HN -0.153 nan 8.230 nan 0.000 0.452 63 P HA 0.084 nan 4.420 nan 0.000 0.260 63 P C -1.134 176.225 177.300 0.098 0.000 1.172 63 P CA 0.286 63.436 63.100 0.084 0.000 0.760 63 P CB 0.476 32.213 31.700 0.062 0.000 0.773 64 V N 0.211 120.192 119.914 0.113 0.000 3.114 64 V HA 0.918 5.038 4.120 0.001 0.000 0.308 64 V C -0.908 175.236 176.094 0.084 0.000 1.168 64 V CA -1.546 60.815 62.300 0.102 0.000 1.015 64 V CB 2.020 33.921 31.823 0.131 0.000 1.050 64 V HN 0.500 nan 8.190 nan 0.000 0.433 65 A N 3.248 126.105 122.820 0.061 0.000 2.317 65 A HA 0.919 5.239 4.320 0.001 0.000 0.327 65 A C -0.582 177.041 177.584 0.066 0.000 1.178 65 A CA -0.703 51.378 52.037 0.073 0.000 0.817 65 A CB 0.719 19.750 19.000 0.053 0.000 1.189 65 A HN 0.950 nan 8.150 nan 0.000 0.489 66 I N 2.204 122.852 120.570 0.130 0.000 2.382 66 I HA 0.326 4.496 4.170 0.001 0.000 0.285 66 I C 0.042 176.306 176.117 0.244 0.000 1.007 66 I CA -0.320 61.051 61.300 0.118 0.000 1.142 66 I CB 1.630 39.693 38.000 0.105 0.000 1.289 66 I HN 0.644 nan 8.210 nan 0.000 0.453 67 K N 6.021 126.507 120.400 0.144 0.000 2.293 67 K HA 0.431 4.751 4.320 0.001 0.000 0.267 67 K C -0.953 175.744 176.600 0.161 0.000 1.010 67 K CA -0.650 55.763 56.287 0.211 0.000 0.875 67 K CB 0.682 33.266 32.500 0.140 0.000 1.106 67 K HN 0.509 nan 8.250 nan 0.000 0.450 68 H N 1.023 120.217 119.070 0.207 0.000 2.487 68 H HA 0.368 4.924 4.556 0.001 0.000 0.333 68 H C -0.805 174.606 175.328 0.140 0.000 1.114 68 H CA -0.408 55.743 56.048 0.172 0.000 1.310 68 H CB 1.591 31.456 29.762 0.172 0.000 1.462 68 H HN 0.148 nan 8.280 nan 0.000 0.516 69 V N 3.058 123.106 119.914 0.222 0.000 2.567 69 V HA 0.139 4.259 4.120 0.001 0.000 0.298 69 V C -0.182 175.999 176.094 0.146 0.000 1.047 69 V CA -1.004 61.380 62.300 0.140 0.000 0.880 69 V CB 1.527 33.393 31.823 0.070 0.000 1.009 69 V HN 0.803 nan 8.190 nan 0.000 0.429 70 E N 3.298 123.562 120.200 0.107 0.000 2.392 70 E HA 0.159 4.510 4.350 0.001 0.000 0.264 70 E C 0.530 177.202 176.600 0.119 0.000 1.024 70 E CA -0.251 56.212 56.400 0.106 0.000 0.903 70 E CB 1.338 31.082 29.700 0.075 0.000 0.963 70 E HN 0.494 nan 8.360 nan 0.000 0.432 71 K N 2.315 122.815 120.400 0.167 0.000 2.009 71 K HA -0.200 4.120 4.320 0.001 0.000 0.210 71 K C 1.216 177.970 176.600 0.256 0.000 1.049 71 K CA 1.841 58.292 56.287 0.272 0.000 0.929 71 K CB -0.099 32.590 32.500 0.315 0.000 0.714 71 K HN 0.439 nan 8.250 nan 0.000 0.440 72 D N 0.011 120.518 120.400 0.178 0.000 2.190 72 D HA -0.148 4.492 4.640 0.001 0.000 0.200 72 D C 1.674 178.043 176.300 0.114 0.000 0.992 72 D CA 1.101 55.186 54.000 0.142 0.000 0.854 72 D CB 0.034 40.889 40.800 0.092 0.000 0.936 72 D HN 0.118 nan 8.370 nan 0.000 0.462 73 R N -0.202 120.345 120.500 0.079 0.000 2.300 73 R HA 0.210 4.550 4.340 0.001 0.000 0.199 73 R C 0.499 176.804 176.300 0.008 0.000 0.920 73 R CA -0.097 56.025 56.100 0.036 0.000 1.046 73 R CB 0.390 30.695 30.300 0.008 0.000 0.984 73 R HN 0.263 nan 8.270 nan 0.000 0.493 74 I N 0.688 121.255 120.570 -0.004 0.000 2.696 74 I HA -0.074 4.096 4.170 0.001 0.000 0.284 74 I C 1.059 177.162 176.117 -0.023 0.000 1.129 74 I CA 0.377 61.593 61.300 -0.139 0.000 1.410 74 I CB 1.532 39.248 38.000 -0.473 0.000 1.399 74 I HN 0.001 nan 8.210 nan 0.000 0.579 75 S N 1.536 117.190 115.700 -0.076 0.000 2.691 75 S HA 0.075 4.545 4.470 0.001 0.000 0.241 75 S C 0.097 174.750 174.600 0.088 0.000 1.077 75 S CA -0.128 58.099 58.200 0.045 0.000 0.900 75 S CB 0.166 63.370 63.200 0.007 0.000 0.805 75 S HN 0.664 nan 8.310 nan 0.000 0.529 76 D N 0.344 120.711 120.400 -0.054 0.000 2.232 76 D HA 0.419 5.059 4.640 0.001 0.000 0.242 76 D C -1.764 174.476 176.300 -0.100 0.000 1.093 76 D CA -0.250 53.743 54.000 -0.013 0.000 0.845 76 D CB 0.584 41.346 40.800 -0.064 0.000 1.124 76 D HN 0.131 nan 8.370 nan 0.000 0.467 77 W N 2.040 123.303 121.300 -0.062 0.000 2.844 77 W HA 0.661 5.321 4.660 0.001 0.000 0.340 77 W C 0.535 177.005 176.519 -0.083 0.000 1.093 77 W CA -0.763 56.531 57.345 -0.085 0.000 1.212 77 W CB 2.030 31.455 29.460 -0.058 0.000 1.422 77 W HN 0.386 nan 8.180 nan 0.000 0.515 78 G N 0.539 109.416 108.800 0.128 0.000 3.211 78 G HA2 0.727 4.688 3.960 0.001 0.000 0.262 78 G HA3 0.727 4.688 3.960 0.001 0.000 0.262 78 G C -1.512 173.414 174.900 0.042 0.000 1.352 78 G CA -0.909 44.218 45.100 0.045 0.000 1.004 78 G HN 0.446 nan 8.290 nan 0.000 0.559 79 E N -0.773 119.428 120.200 0.001 0.000 2.275 79 E HA 0.570 4.920 4.350 0.001 0.000 0.270 79 E C -0.953 175.632 176.600 -0.026 0.000 0.882 79 E CA -0.821 55.579 56.400 -0.000 0.000 0.758 79 E CB 1.935 31.644 29.700 0.015 0.000 1.195 79 E HN 0.338 nan 8.360 nan 0.000 0.419 80 L N 4.435 125.641 121.223 -0.027 0.000 2.467 80 L HA 0.147 4.487 4.340 0.001 0.000 0.270 80 L C -1.363 175.507 176.870 -0.000 0.000 1.205 80 L CA -1.480 53.345 54.840 -0.025 0.000 0.828 80 L CB 0.405 42.471 42.059 0.012 0.000 1.101 80 L HN 0.653 nan 8.230 nan 0.000 0.479 81 P HA -0.253 nan 4.420 nan 0.000 0.219 81 P C 0.892 178.202 177.300 0.016 0.000 1.161 81 P CA 1.979 65.080 63.100 0.002 0.000 0.909 81 P CB -0.198 31.502 31.700 -0.000 0.000 0.793 82 N N -1.053 117.667 118.700 0.033 0.000 2.585 82 N HA -0.023 4.718 4.740 0.001 0.000 0.188 82 N C 0.654 176.190 175.510 0.043 0.000 1.102 82 N CA 0.978 54.053 53.050 0.042 0.000 0.920 82 N CB -0.819 37.704 38.487 0.061 0.000 0.963 82 N HN 0.193 nan 8.380 nan 0.000 0.447 83 G N -0.501 108.323 108.800 0.039 0.000 2.545 83 G HA2 -0.168 3.792 3.960 0.001 0.000 0.279 83 G HA3 -0.168 3.792 3.960 0.001 0.000 0.279 83 G C -0.478 174.454 174.900 0.054 0.000 1.131 83 G CA 0.144 45.266 45.100 0.036 0.000 1.100 83 G HN 0.584 nan 8.290 nan 0.000 0.525 84 T N -1.720 112.875 114.554 0.067 0.000 2.900 84 T HA 0.655 5.006 4.350 0.001 0.000 0.303 84 T C -0.184 174.567 174.700 0.086 0.000 1.142 84 T CA -1.065 61.093 62.100 0.096 0.000 1.007 84 T CB 2.062 71.027 68.868 0.161 0.000 1.156 84 T HN 0.505 nan 8.240 nan 0.000 0.490 85 R N 1.902 122.469 120.500 0.111 0.000 2.248 85 R HA 0.543 4.884 4.340 0.001 0.000 0.337 85 R C -0.188 176.258 176.300 0.243 0.000 1.085 85 R CA -0.291 55.891 56.100 0.137 0.000 0.934 85 R CB -0.634 29.707 30.300 0.067 0.000 1.034 85 R HN 0.678 nan 8.270 nan 0.000 0.465 86 V N 1.844 121.826 119.914 0.113 0.000 3.158 86 V HA 0.822 4.943 4.120 0.001 0.000 0.315 86 V C -2.594 173.345 176.094 -0.259 0.000 1.148 86 V CA -3.124 59.051 62.300 -0.207 0.000 1.042 86 V CB 2.148 33.614 31.823 -0.595 0.000 1.101 86 V HN 0.555 nan 8.190 nan 0.000 0.448 87 P HA 0.319 nan 4.420 nan 0.000 0.274 87 P C 0.442 177.440 177.300 -0.504 0.000 1.231 87 P CA -0.433 62.170 63.100 -0.827 0.000 0.790 87 P CB 0.620 31.752 31.700 -0.946 0.000 0.951 88 M N 2.137 121.518 119.600 -0.365 0.000 2.149 88 M HA -0.190 4.290 4.480 0.001 0.000 0.261 88 M C 1.819 177.959 176.300 -0.267 0.000 1.064 88 M CA 1.816 56.971 55.300 -0.242 0.000 1.102 88 M CB -1.082 31.422 32.600 -0.160 0.000 1.369 88 M HN 0.494 nan 8.290 nan 0.000 0.408 89 E N -0.936 119.090 120.200 -0.290 0.000 2.097 89 E HA -0.207 4.144 4.350 0.001 0.000 0.196 89 E C 1.693 178.111 176.600 -0.303 0.000 1.000 89 E CA 1.956 58.214 56.400 -0.237 0.000 0.804 89 E CB -0.115 29.461 29.700 -0.207 0.000 0.740 89 E HN 0.425 nan 8.360 nan 0.000 0.454 90 V N 0.134 119.798 119.914 -0.418 0.000 2.307 90 V HA -0.227 3.894 4.120 0.001 0.000 0.245 90 V C 2.393 178.254 176.094 -0.388 0.000 1.045 90 V CA 1.408 63.419 62.300 -0.482 0.000 1.024 90 V CB -0.222 31.121 31.823 -0.800 0.000 0.651 90 V HN 0.218 nan 8.190 nan 0.000 0.449 91 V N -0.008 119.701 119.914 -0.343 0.000 2.255 91 V HA -0.289 3.831 4.120 0.001 0.000 0.247 91 V C 2.331 178.281 176.094 -0.241 0.000 1.051 91 V CA 2.164 64.316 62.300 -0.247 0.000 1.018 91 V CB -0.591 31.120 31.823 -0.186 0.000 0.641 91 V HN 0.431 nan 8.190 nan 0.000 0.445 92 L N -0.964 120.094 121.223 -0.275 0.000 1.994 92 L HA -0.206 4.134 4.340 0.001 0.000 0.208 92 L C 2.497 179.069 176.870 -0.496 0.000 1.071 92 L CA 1.597 56.229 54.840 -0.347 0.000 0.745 92 L CB -0.663 41.189 42.059 -0.346 0.000 0.892 92 L HN 0.294 nan 8.230 nan 0.000 0.431 93 L N -0.154 120.757 121.223 -0.520 0.000 2.013 93 L HA -0.294 4.047 4.340 0.001 0.000 0.212 93 L C 2.794 179.491 176.870 -0.289 0.000 1.073 93 L CA 1.600 56.151 54.840 -0.481 0.000 0.753 93 L CB -0.444 41.438 42.059 -0.295 0.000 0.890 93 L HN 0.238 nan 8.230 nan 0.000 0.432 94 K N -0.261 120.008 120.400 -0.218 0.000 2.063 94 K HA -0.217 4.104 4.320 0.001 0.000 0.208 94 K C 2.181 178.711 176.600 -0.117 0.000 1.048 94 K CA 1.436 57.648 56.287 -0.126 0.000 0.928 94 K CB -0.021 32.422 32.500 -0.095 0.000 0.713 94 K HN 0.252 nan 8.250 nan 0.000 0.442 95 K N 0.157 120.464 120.400 -0.155 0.000 2.097 95 K HA -0.090 4.230 4.320 0.001 0.000 0.205 95 K C 1.908 178.426 176.600 -0.137 0.000 1.050 95 K CA 0.894 57.099 56.287 -0.136 0.000 0.938 95 K CB 0.048 32.457 32.500 -0.151 0.000 0.718 95 K HN -0.025 nan 8.250 nan 0.000 0.442 96 V N 0.875 120.682 119.914 -0.179 0.000 3.235 96 V HA -0.057 4.063 4.120 0.001 0.000 0.259 96 V C 0.817 176.966 176.094 0.091 0.000 1.133 96 V CA 0.631 62.866 62.300 -0.108 0.000 1.128 96 V CB 0.423 32.093 31.823 -0.255 0.000 0.757 96 V HN 0.195 nan 8.190 nan 0.000 0.469 97 S N -0.345 115.349 115.700 -0.009 0.000 2.401 97 S HA 0.320 4.790 4.470 0.001 0.000 0.249 97 S C 0.315 174.937 174.600 0.036 0.000 1.237 97 S CA 0.167 58.380 58.200 0.021 0.000 1.000 97 S CB 0.357 63.547 63.200 -0.016 0.000 1.013 97 S HN 0.532 nan 8.310 nan 0.000 0.494 98 S N 0.340 116.037 115.700 -0.005 0.000 3.179 98 S HA 0.280 4.750 4.470 0.001 0.000 0.739 98 S C 0.162 174.741 174.600 -0.035 0.000 0.754 98 S CA 0.364 58.547 58.200 -0.028 0.000 1.436 98 S CB -1.684 61.507 63.200 -0.015 0.000 1.035 98 S HN 1.924 nan 8.310 nan 0.000 0.743 99 G N 2.644 111.354 108.800 -0.150 0.000 2.725 99 G HA2 -0.121 3.839 3.960 0.001 0.000 0.220 99 G HA3 -0.121 3.839 3.960 0.001 0.000 0.220 99 G C -0.452 174.319 174.900 -0.214 0.000 1.357 99 G CA -0.311 44.634 45.100 -0.257 0.000 0.866 99 G HN 0.895 nan 8.290 nan 0.000 0.548 100 F N 0.788 120.685 119.950 -0.088 0.000 2.380 100 F HA 0.605 5.132 4.527 0.000 0.000 0.321 100 F C 1.611 177.273 175.800 -0.229 0.000 1.103 100 F CA 0.283 58.209 58.000 -0.123 0.000 1.067 100 F CB 1.504 40.456 39.000 -0.080 0.000 1.265 100 F HN 0.899 nan 8.300 nan 0.000 0.517 101 S N 0.400 116.168 115.700 0.114 0.000 2.916 101 S HA -0.135 4.335 4.470 0.001 0.000 0.668 101 S C 1.041 175.564 174.600 -0.128 0.000 3.013 101 S CA 1.106 59.283 58.200 -0.037 0.000 3.178 101 S CB -0.886 62.275 63.200 -0.065 0.000 0.314 101 S HN 1.554 nan 8.310 nan 0.000 1.691 102 G N -1.741 107.005 108.800 -0.089 0.000 2.363 102 G HA2 -0.267 3.694 3.960 0.001 0.000 0.238 102 G HA3 -0.267 3.694 3.960 0.001 0.000 0.238 102 G C 0.036 174.921 174.900 -0.025 0.000 1.062 102 G CA 0.399 45.451 45.100 -0.080 0.000 0.629 102 G HN 1.724 nan 8.290 nan 0.000 0.514 103 V N 1.538 121.456 119.914 0.007 0.000 2.789 103 V HA 0.681 4.802 4.120 0.001 0.000 0.311 103 V C 0.364 176.502 176.094 0.075 0.000 1.073 103 V CA -1.441 60.919 62.300 0.100 0.000 0.921 103 V CB 2.014 33.964 31.823 0.212 0.000 1.009 103 V HN 0.205 nan 8.190 nan 0.000 0.426 104 I N 4.073 124.698 120.570 0.093 0.000 2.517 104 I HA 0.233 4.404 4.170 0.001 0.000 0.285 104 I C 0.942 177.108 176.117 0.083 0.000 1.106 104 I CA 0.333 61.673 61.300 0.067 0.000 1.402 104 I CB 0.291 38.321 38.000 0.050 0.000 1.399 104 I HN 0.645 nan 8.210 nan 0.000 0.535 105 R N 5.448 125.984 120.500 0.059 0.000 2.560 105 R HA 0.413 4.753 4.340 0.001 0.000 0.270 105 R C -0.568 175.753 176.300 0.034 0.000 1.074 105 R CA -1.018 55.109 56.100 0.044 0.000 1.140 105 R CB 0.920 31.249 30.300 0.048 0.000 1.073 105 R HN 0.334 nan 8.270 nan 0.000 0.527 106 L N 2.602 123.833 121.223 0.015 0.000 2.276 106 L HA 0.214 4.555 4.340 0.001 0.000 0.286 106 L C 0.639 177.527 176.870 0.029 0.000 1.024 106 L CA 0.065 54.915 54.840 0.016 0.000 0.826 106 L CB 0.936 42.989 42.059 -0.009 0.000 1.211 106 L HN 0.633 nan 8.230 nan 0.000 0.422 107 L N 2.545 123.790 121.223 0.037 0.000 2.131 107 L HA 0.237 4.578 4.340 0.001 0.000 0.206 107 L C 0.246 177.129 176.870 0.021 0.000 1.087 107 L CA 0.605 55.472 54.840 0.044 0.000 0.767 107 L CB -0.189 41.918 42.059 0.080 0.000 0.917 107 L HN 0.672 nan 8.230 nan 0.000 0.441 108 D N -2.281 118.116 120.400 -0.006 0.000 2.738 108 D HA 0.328 4.968 4.640 0.001 0.000 0.308 108 D C -1.947 174.273 176.300 -0.133 0.000 1.311 108 D CA -0.457 53.457 54.000 -0.143 0.000 0.799 108 D CB 1.429 42.116 40.800 -0.189 0.000 1.332 108 D HN 0.025 nan 8.370 nan 0.000 0.441 109 W N 0.475 121.458 121.300 -0.529 0.000 3.066 109 W HA 0.679 5.340 4.660 0.001 0.000 0.330 109 W C -2.078 173.992 176.519 -0.749 0.000 1.253 109 W CA -0.972 56.095 57.345 -0.463 0.000 1.187 109 W CB 0.160 29.509 29.460 -0.185 0.000 1.434 109 W HN 0.293 nan 8.180 nan 0.000 0.572 110 F N 1.102 121.270 119.950 0.364 0.000 2.599 110 F HA 0.419 4.946 4.527 0.001 0.000 0.311 110 F C -0.256 175.774 175.800 0.383 0.000 1.076 110 F CA -1.118 56.985 58.000 0.171 0.000 0.937 110 F CB 2.460 41.476 39.000 0.026 0.000 1.282 110 F HN 0.342 nan 8.300 nan 0.000 0.460 111 E N 2.186 122.626 120.200 0.399 0.000 2.145 111 E HA 0.532 4.882 4.350 0.001 0.000 0.270 111 E C -0.986 175.586 176.600 -0.048 0.000 0.906 111 E CA -0.621 55.794 56.400 0.025 0.000 0.761 111 E CB 1.216 30.964 29.700 0.079 0.000 1.116 111 E HN 0.607 nan 8.360 nan 0.000 0.408 112 R N 3.653 124.061 120.500 -0.152 0.000 2.758 112 R HA 0.308 4.648 4.340 0.001 0.000 0.265 112 R C -1.690 174.550 176.300 -0.100 0.000 1.016 112 R CA -1.911 54.145 56.100 -0.074 0.000 1.040 112 R CB 0.740 31.028 30.300 -0.019 0.000 1.152 112 R HN 0.371 nan 8.270 nan 0.000 0.503 113 P HA -0.241 nan 4.420 nan 0.000 0.219 113 P C -0.159 177.127 177.300 -0.023 0.000 1.158 113 P CA 1.700 64.784 63.100 -0.027 0.000 0.895 113 P CB 0.217 31.913 31.700 -0.008 0.000 0.792 114 D N -2.189 118.204 120.400 -0.012 0.000 2.620 114 D HA 0.161 4.801 4.640 0.001 0.000 0.260 114 D C 0.411 176.732 176.300 0.037 0.000 1.367 114 D CA 0.264 54.276 54.000 0.022 0.000 0.805 114 D CB 0.879 41.701 40.800 0.036 0.000 1.096 114 D HN 0.251 nan 8.370 nan 0.000 0.488 115 S N -1.025 114.663 115.700 -0.020 0.000 2.800 115 S HA 0.668 5.139 4.470 0.001 0.000 0.293 115 S C -1.335 173.200 174.600 -0.108 0.000 1.209 115 S CA -0.785 57.439 58.200 0.040 0.000 0.884 115 S CB 1.932 65.209 63.200 0.129 0.000 1.244 115 S HN -0.028 nan 8.310 nan 0.000 0.540 116 F N 0.657 120.653 119.950 0.077 0.000 2.653 116 F HA 0.507 5.035 4.527 0.001 0.000 0.327 116 F C -0.823 174.987 175.800 0.017 0.000 1.195 116 F CA -0.712 57.331 58.000 0.072 0.000 0.993 116 F CB 2.216 41.209 39.000 -0.013 0.000 1.259 116 F HN 0.553 nan 8.300 nan 0.000 0.478 117 V N 5.108 125.142 119.914 0.200 0.000 2.498 117 V HA 0.369 4.490 4.120 0.001 0.000 0.279 117 V C -0.390 175.792 176.094 0.146 0.000 1.048 117 V CA -0.515 61.774 62.300 -0.019 0.000 0.967 117 V CB 1.237 32.995 31.823 -0.109 0.000 0.988 117 V HN 0.406 nan 8.190 nan 0.000 0.473 118 L N 5.831 127.081 121.223 0.046 0.000 2.322 118 L HA 0.540 4.881 4.340 0.001 0.000 0.281 118 L C -0.303 176.563 176.870 -0.006 0.000 1.014 118 L CA -0.116 54.757 54.840 0.056 0.000 0.815 118 L CB 1.708 43.782 42.059 0.025 0.000 1.247 118 L HN 0.408 nan 8.230 nan 0.000 0.421 119 I N 5.250 125.800 120.570 -0.034 0.000 2.330 119 I HA 0.433 4.603 4.170 0.001 0.000 0.289 119 I C -0.228 175.874 176.117 -0.026 0.000 1.001 119 I CA -0.280 60.956 61.300 -0.107 0.000 1.193 119 I CB 1.132 38.990 38.000 -0.237 0.000 1.345 119 I HN 0.437 nan 8.210 nan 0.000 0.461 120 L N 5.523 126.743 121.223 -0.004 0.000 2.309 120 L HA 0.455 4.795 4.340 0.001 0.000 0.261 120 L C 0.289 177.183 176.870 0.039 0.000 1.021 120 L CA -0.851 54.004 54.840 0.024 0.000 0.823 120 L CB 1.745 43.820 42.059 0.026 0.000 1.366 120 L HN 0.532 nan 8.230 nan 0.000 0.423 121 E N 0.646 120.874 120.200 0.046 0.000 2.373 121 E HA 0.356 4.706 4.350 0.001 0.000 0.263 121 E C -0.547 176.077 176.600 0.041 0.000 1.073 121 E CA -0.709 55.723 56.400 0.052 0.000 0.894 121 E CB 1.020 30.753 29.700 0.054 0.000 1.008 121 E HN 0.375 nan 8.360 nan 0.000 0.420 122 R N 2.592 123.119 120.500 0.046 0.000 2.513 122 R HA 0.280 4.620 4.340 0.001 0.000 0.283 122 R C -2.638 173.681 176.300 0.031 0.000 1.535 122 R CA -1.907 54.215 56.100 0.038 0.000 1.315 122 R CB 0.765 31.096 30.300 0.052 0.000 1.163 122 R HN 0.431 nan 8.270 nan 0.000 0.573 123 P HA 0.333 nan 4.420 nan 0.000 0.279 123 P C -1.093 176.213 177.300 0.010 0.000 1.252 123 P CA -0.411 62.694 63.100 0.009 0.000 0.811 123 P CB 1.292 32.987 31.700 -0.008 0.000 1.035 124 E N -0.019 120.188 120.200 0.011 0.000 2.423 124 E HA 0.388 4.738 4.350 0.001 0.000 0.280 124 E C -2.559 174.051 176.600 0.017 0.000 1.030 124 E CA -1.774 54.636 56.400 0.017 0.000 0.812 124 E CB 1.775 31.491 29.700 0.027 0.000 1.313 124 E HN 0.389 nan 8.360 nan 0.000 0.456 125 P HA 0.295 nan 4.420 nan 0.000 0.274 125 P C -1.058 176.262 177.300 0.034 0.000 1.256 125 P CA -0.380 62.742 63.100 0.037 0.000 0.795 125 P CB 0.956 32.686 31.700 0.051 0.000 1.038 126 V N 0.451 120.389 119.914 0.039 0.000 2.932 126 V HA 0.378 4.498 4.120 0.001 0.000 0.307 126 V C -0.845 175.279 176.094 0.049 0.000 1.147 126 V CA -0.459 61.858 62.300 0.028 0.000 0.951 126 V CB 2.310 34.137 31.823 0.006 0.000 1.031 126 V HN 0.717 nan 8.190 nan 0.000 0.426 127 Q N 2.238 122.071 119.800 0.054 0.000 2.345 127 Q HA 0.478 4.819 4.340 0.001 0.000 0.275 127 Q C -1.635 174.400 176.000 0.060 0.000 1.063 127 Q CA -0.747 55.112 55.803 0.093 0.000 0.819 127 Q CB 2.413 31.263 28.738 0.186 0.000 1.356 127 Q HN 0.973 nan 8.270 nan 0.000 0.418 128 D N 2.130 122.574 120.400 0.074 0.000 2.304 128 D HA 0.048 4.688 4.640 0.001 0.000 0.247 128 D C 0.866 177.242 176.300 0.128 0.000 1.089 128 D CA -0.589 53.441 54.000 0.050 0.000 0.910 128 D CB 0.996 41.812 40.800 0.026 0.000 1.199 128 D HN 0.505 nan 8.370 nan 0.000 0.426 129 L N 2.248 123.515 121.223 0.073 0.000 2.129 129 L HA -0.085 4.255 4.340 0.001 0.000 0.212 129 L C 1.723 178.752 176.870 0.265 0.000 1.087 129 L CA 1.635 56.560 54.840 0.141 0.000 0.757 129 L CB -0.875 41.226 42.059 0.070 0.000 0.896 129 L HN 0.697 nan 8.230 nan 0.000 0.434 130 F N 0.226 120.240 119.950 0.108 0.000 2.075 130 F HA -0.260 4.267 4.527 0.000 0.000 0.297 130 F C 2.260 178.137 175.800 0.129 0.000 1.113 130 F CA 2.070 60.139 58.000 0.114 0.000 1.218 130 F CB -0.312 38.734 39.000 0.077 0.000 0.984 130 F HN 0.186 nan 8.300 nan 0.000 0.472 131 D N 0.029 120.603 120.400 0.289 0.000 2.123 131 D HA -0.250 4.390 4.640 0.001 0.000 0.196 131 D C 2.111 178.476 176.300 0.108 0.000 0.992 131 D CA 1.642 55.739 54.000 0.162 0.000 0.833 131 D CB -0.840 40.075 40.800 0.193 0.000 0.954 131 D HN 0.388 nan 8.370 nan 0.000 0.455 132 F N 1.243 121.218 119.950 0.042 0.000 2.102 132 F HA -0.131 4.397 4.527 0.000 0.000 0.298 132 F C 2.295 178.108 175.800 0.021 0.000 1.105 132 F CA 1.111 59.144 58.000 0.055 0.000 1.239 132 F CB -0.124 38.945 39.000 0.114 0.000 0.991 132 F HN -0.150 nan 8.300 nan 0.000 0.474 133 I N -0.729 119.980 120.570 0.232 0.000 2.252 133 I HA -0.292 3.878 4.170 0.001 0.000 0.245 133 I C 2.339 178.396 176.117 -0.099 0.000 1.102 133 I CA 1.589 62.937 61.300 0.080 0.000 1.385 133 I CB -0.725 37.322 38.000 0.079 0.000 1.064 133 I HN 0.110 nan 8.210 nan 0.000 0.414 134 T N 0.202 114.638 114.554 -0.196 0.000 2.737 134 T HA -0.220 4.130 4.350 0.001 0.000 0.269 134 T C 1.764 176.376 174.700 -0.146 0.000 1.040 134 T CA 1.528 63.490 62.100 -0.230 0.000 1.142 134 T CB -0.162 68.523 68.868 -0.306 0.000 0.861 134 T HN 0.399 nan 8.240 nan 0.000 0.456 135 E N 0.253 120.365 120.200 -0.148 0.000 2.076 135 E HA 0.014 4.364 4.350 0.001 0.000 0.190 135 E C 1.821 178.314 176.600 -0.179 0.000 0.979 135 E CA 0.691 56.998 56.400 -0.155 0.000 0.807 135 E CB 0.107 29.697 29.700 -0.184 0.000 0.761 135 E HN 0.400 nan 8.360 nan 0.000 0.454 136 R N 0.329 120.688 120.500 -0.235 0.000 2.577 136 R HA 0.240 4.580 4.340 0.001 0.000 0.344 136 R C 0.793 177.023 176.300 -0.117 0.000 1.037 136 R CA 0.240 56.216 56.100 -0.208 0.000 1.102 136 R CB 1.127 31.217 30.300 -0.350 0.000 1.313 136 R HN 0.084 nan 8.270 nan 0.000 0.561 137 G N 2.037 110.782 108.800 -0.092 0.000 2.591 137 G HA2 -0.376 3.584 3.960 0.001 0.000 0.278 137 G HA3 -0.376 3.584 3.960 0.001 0.000 0.278 137 G C 0.119 175.005 174.900 -0.023 0.000 1.293 137 G CA -0.184 44.884 45.100 -0.054 0.000 0.930 137 G HN 0.500 nan 8.290 nan 0.000 0.562 138 A N -0.711 122.097 122.820 -0.020 0.000 2.547 138 A HA 0.497 4.817 4.320 0.001 0.000 0.233 138 A C 0.928 178.517 177.584 0.008 0.000 1.067 138 A CA 0.894 52.924 52.037 -0.012 0.000 0.763 138 A CB -0.195 18.781 19.000 -0.040 0.000 1.007 138 A HN 1.319 nan 8.150 nan 0.000 0.506 139 L N 1.011 122.248 121.223 0.023 0.000 2.358 139 L HA 0.394 4.734 4.340 0.001 0.000 0.268 139 L C 0.476 177.345 176.870 -0.001 0.000 1.032 139 L CA -0.813 54.041 54.840 0.024 0.000 0.805 139 L CB 0.637 42.700 42.059 0.007 0.000 1.253 139 L HN 0.774 nan 8.230 nan 0.000 0.452 140 Q N 0.255 120.055 119.800 -0.001 0.000 2.417 140 Q HA 0.054 4.394 4.340 0.001 0.000 0.241 140 Q C 0.630 176.628 176.000 -0.004 0.000 1.008 140 Q CA -0.224 55.590 55.803 0.018 0.000 0.901 140 Q CB 1.154 29.941 28.738 0.082 0.000 1.259 140 Q HN 0.505 nan 8.270 nan 0.000 0.489 141 E N 1.167 121.403 120.200 0.061 0.000 2.150 141 E HA -0.243 4.107 4.350 0.001 0.000 0.193 141 E C 1.532 178.105 176.600 -0.045 0.000 0.985 141 E CA 0.964 57.459 56.400 0.160 0.000 0.814 141 E CB 0.111 29.999 29.700 0.313 0.000 0.752 141 E HN 0.665 nan 8.360 nan 0.000 0.466 142 E N 1.029 121.170 120.200 -0.097 0.000 2.110 142 E HA -0.201 4.149 4.350 0.001 0.000 0.193 142 E C 2.118 178.529 176.600 -0.316 0.000 0.988 142 E CA 0.591 56.885 56.400 -0.176 0.000 0.804 142 E CB 0.075 29.752 29.700 -0.038 0.000 0.745 142 E HN 0.132 nan 8.360 nan 0.000 0.458 143 L N 0.587 121.509 121.223 -0.501 0.000 2.095 143 L HA 0.095 4.435 4.340 0.001 0.000 0.204 143 L C 2.262 178.779 176.870 -0.588 0.000 1.080 143 L CA 1.859 56.213 54.840 -0.810 0.000 0.759 143 L CB -0.520 40.891 42.059 -1.080 0.000 0.914 143 L HN 0.152 nan 8.230 nan 0.000 0.439 144 A N -0.352 122.307 122.820 -0.269 0.000 1.972 144 A HA -0.231 4.089 4.320 0.001 0.000 0.219 144 A C 2.528 180.210 177.584 0.163 0.000 1.169 144 A CA 1.746 53.786 52.037 0.005 0.000 0.635 144 A CB -0.629 18.479 19.000 0.180 0.000 0.810 144 A HN 0.507 nan 8.150 nan 0.000 0.446 145 R N -0.767 119.702 120.500 -0.052 0.000 2.073 145 R HA -0.077 4.264 4.340 0.001 0.000 0.229 145 R C 2.479 178.816 176.300 0.061 0.000 1.120 145 R CA 1.550 57.560 56.100 -0.149 0.000 0.967 145 R CB -0.340 29.599 30.300 -0.602 0.000 0.862 145 R HN 0.473 nan 8.270 nan 0.000 0.436 146 S N -0.209 115.477 115.700 -0.024 0.000 2.356 146 S HA -0.117 4.354 4.470 0.001 0.000 0.223 146 S C 1.696 176.495 174.600 0.332 0.000 1.032 146 S CA 1.127 59.380 58.200 0.087 0.000 1.005 146 S CB -0.262 62.950 63.200 0.020 0.000 0.867 146 S HN 0.317 nan 8.310 nan 0.000 0.449 147 F N 0.726 120.706 119.950 0.051 0.000 2.102 147 F HA 0.079 4.606 4.527 0.001 0.000 0.298 147 F C 2.058 177.963 175.800 0.174 0.000 1.105 147 F CA 0.248 58.288 58.000 0.066 0.000 1.239 147 F CB -1.462 37.549 39.000 0.019 0.000 0.991 147 F HN 0.294 nan 8.300 nan 0.000 0.474 148 F N -0.492 119.641 119.950 0.305 0.000 2.186 148 F HA -0.201 4.327 4.527 0.000 0.000 0.299 148 F C 2.397 178.328 175.800 0.218 0.000 1.090 148 F CA 1.217 59.364 58.000 0.244 0.000 1.307 148 F CB -0.653 38.539 39.000 0.320 0.000 1.019 148 F HN 0.111 nan 8.300 nan 0.000 0.489 149 W N 1.352 122.680 121.300 0.047 0.000 2.379 149 W HA -0.213 4.447 4.660 0.000 0.000 0.307 149 W C 2.079 178.527 176.519 -0.118 0.000 1.200 149 W CA 1.959 59.258 57.345 -0.076 0.000 1.297 149 W CB -0.685 28.765 29.460 -0.016 0.000 1.140 149 W HN 0.136 nan 8.180 nan 0.000 0.507 150 Q N 0.025 119.951 119.800 0.209 0.000 2.135 150 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 150 Q C 2.159 178.091 176.000 -0.114 0.000 0.981 150 Q CA 1.980 57.817 55.803 0.057 0.000 0.856 150 Q CB -0.535 28.243 28.738 0.067 0.000 0.902 150 Q HN 0.157 nan 8.270 nan 0.000 0.425 151 V N 0.984 120.821 119.914 -0.129 0.000 2.358 151 V HA -0.235 3.885 4.120 0.001 0.000 0.246 151 V C 2.231 178.127 176.094 -0.331 0.000 1.047 151 V CA 1.137 63.319 62.300 -0.196 0.000 1.035 151 V CB -0.413 31.336 31.823 -0.123 0.000 0.658 151 V HN 0.375 nan 8.190 nan 0.000 0.452 152 L N -0.075 120.858 121.223 -0.483 0.000 2.012 152 L HA -0.150 4.191 4.340 0.001 0.000 0.210 152 L C 2.662 179.187 176.870 -0.576 0.000 1.073 152 L CA 1.987 56.463 54.840 -0.606 0.000 0.748 152 L CB -1.280 40.339 42.059 -0.735 0.000 0.891 152 L HN 0.431 nan 8.230 nan 0.000 0.431 153 E N -0.556 119.339 120.200 -0.509 0.000 2.204 153 E HA -0.132 4.218 4.350 0.001 0.000 0.194 153 E C 2.089 178.531 176.600 -0.264 0.000 0.989 153 E CA 1.152 57.318 56.400 -0.390 0.000 0.824 153 E CB 0.059 29.589 29.700 -0.283 0.000 0.756 153 E HN 0.450 nan 8.360 nan 0.000 0.477 154 A N 0.742 123.423 122.820 -0.231 0.000 2.016 154 A HA -0.027 4.294 4.320 0.001 0.000 0.217 154 A C 2.433 179.941 177.584 -0.127 0.000 1.162 154 A CA 0.563 52.526 52.037 -0.124 0.000 0.662 154 A CB -0.097 18.838 19.000 -0.108 0.000 0.812 154 A HN 0.096 nan 8.150 nan 0.000 0.450 155 V N -0.254 119.472 119.914 -0.313 0.000 2.649 155 V HA -0.131 3.989 4.120 0.001 0.000 0.248 155 V C 2.503 178.203 176.094 -0.657 0.000 1.054 155 V CA 1.579 63.619 62.300 -0.434 0.000 1.073 155 V CB -0.675 30.806 31.823 -0.569 0.000 0.699 155 V HN 0.500 nan 8.190 nan 0.000 0.463 156 R N -0.736 119.359 120.500 -0.674 0.000 2.075 156 R HA -0.139 4.201 4.340 0.001 0.000 0.232 156 R C 2.388 178.559 176.300 -0.214 0.000 1.126 156 R CA 1.489 57.245 56.100 -0.572 0.000 0.963 156 R CB -0.507 29.515 30.300 -0.463 0.000 0.858 156 R HN 0.624 nan 8.270 nan 0.000 0.435 157 H N 0.335 119.288 119.070 -0.195 0.000 2.321 157 H HA -0.132 4.424 4.556 0.000 0.000 0.300 157 H C 1.886 177.203 175.328 -0.018 0.000 1.087 157 H CA 1.812 57.812 56.048 -0.080 0.000 1.319 157 H CB -0.005 29.723 29.762 -0.057 0.000 1.379 157 H HN 0.215 nan 8.280 nan 0.000 0.501 158 C N 0.576 119.864 119.300 -0.021 0.000 2.413 158 C HA -0.133 4.327 4.460 0.001 0.000 0.276 158 C C 2.649 177.698 174.990 0.098 0.000 1.248 158 C CA 1.080 60.126 59.018 0.047 0.000 1.742 158 C CB -1.390 26.498 27.740 0.247 0.000 2.017 158 C HN 0.682 nan 8.230 nan 0.000 0.481 159 H N -0.233 118.799 119.070 -0.063 0.000 2.428 159 H HA -0.079 4.477 4.556 0.000 0.000 0.296 159 H C 1.936 177.238 175.328 -0.043 0.000 1.062 159 H CA 1.154 57.198 56.048 -0.007 0.000 1.350 159 H CB -0.197 29.604 29.762 0.064 0.000 1.403 159 H HN 0.648 nan 8.280 nan 0.000 0.533 160 N N 0.043 118.756 118.700 0.020 0.000 2.244 160 N HA -0.114 4.627 4.740 0.001 0.000 0.183 160 N C 1.488 176.943 175.510 -0.092 0.000 1.016 160 N CA 0.878 53.905 53.050 -0.039 0.000 0.866 160 N CB 0.122 38.569 38.487 -0.066 0.000 0.980 160 N HN 0.243 nan 8.380 nan 0.000 0.430 161 C N -0.427 118.771 119.300 -0.170 0.000 2.539 161 C HA 0.262 4.722 4.460 0.001 0.000 0.268 161 C C 1.587 176.519 174.990 -0.096 0.000 1.395 161 C CA 0.280 59.198 59.018 -0.167 0.000 1.757 161 C CB -0.928 26.657 27.740 -0.258 0.000 1.851 161 C HN 0.657 nan 8.230 nan 0.000 0.545 162 G N 0.383 109.148 108.800 -0.057 0.000 2.167 162 G HA2 -0.128 3.833 3.960 0.001 0.000 0.194 162 G HA3 -0.128 3.833 3.960 0.001 0.000 0.194 162 G C -0.298 174.582 174.900 -0.032 0.000 1.027 162 G CA 0.131 45.208 45.100 -0.037 0.000 0.717 162 G HN 0.386 nan 8.290 nan 0.000 0.501 163 V N 0.144 120.049 119.914 -0.014 0.000 2.680 163 V HA 0.816 4.936 4.120 0.001 0.000 0.309 163 V C -0.120 176.036 176.094 0.104 0.000 1.052 163 V CA -1.060 61.252 62.300 0.021 0.000 0.908 163 V CB 1.998 33.815 31.823 -0.010 0.000 1.001 163 V HN 0.528 nan 8.190 nan 0.000 0.431 164 L N 3.065 124.350 121.223 0.104 0.000 2.319 164 L HA 0.523 4.863 4.340 0.001 0.000 0.281 164 L C 1.062 178.050 176.870 0.198 0.000 1.005 164 L CA 0.048 54.969 54.840 0.135 0.000 0.828 164 L CB 1.200 43.265 42.059 0.010 0.000 1.227 164 L HN 0.751 nan 8.230 nan 0.000 0.415 165 H N 4.301 123.474 119.070 0.173 0.000 2.326 165 H HA -0.057 4.499 4.556 0.001 0.000 0.301 165 H C 0.905 176.214 175.328 -0.031 0.000 1.081 165 H CA 2.129 58.214 56.048 0.061 0.000 1.334 165 H CB 0.484 30.201 29.762 -0.076 0.000 1.385 165 H HN 0.789 nan 8.280 nan 0.000 0.504 166 R N -0.787 119.849 120.500 0.227 0.000 3.922 166 R HA -0.198 4.142 4.340 0.001 0.000 0.447 166 R C -0.323 176.068 176.300 0.151 0.000 1.035 166 R CA 1.326 57.512 56.100 0.143 0.000 1.289 166 R CB -1.390 28.904 30.300 -0.009 0.000 1.906 166 R HN 0.364 nan 8.270 nan 0.000 0.540 167 D N 0.072 120.640 120.400 0.281 0.000 2.940 167 D HA 0.245 4.885 4.640 0.001 0.000 0.366 167 D C -0.501 175.716 176.300 -0.138 0.000 1.446 167 D CA -0.303 53.735 54.000 0.062 0.000 0.780 167 D CB 0.336 41.126 40.800 -0.017 0.000 1.206 167 D HN 0.177 nan 8.370 nan 0.000 0.454 168 I N 2.155 122.568 120.570 -0.262 0.000 2.517 168 I HA 0.145 4.315 4.170 0.001 0.000 0.285 168 I C 0.628 176.495 176.117 -0.417 0.000 1.106 168 I CA 0.582 61.621 61.300 -0.434 0.000 1.402 168 I CB 0.213 38.062 38.000 -0.252 0.000 1.399 168 I HN 0.097 nan 8.210 nan 0.000 0.535 169 K N 3.253 123.396 120.400 -0.429 0.000 2.680 169 K HA 0.250 4.571 4.320 0.001 0.000 0.295 169 K C -0.329 176.181 176.600 -0.150 0.000 1.052 169 K CA -0.775 55.218 56.287 -0.489 0.000 0.863 169 K CB 0.525 32.324 32.500 -1.168 0.000 1.549 169 K HN 0.315 nan 8.250 nan 0.000 0.391 170 D N 0.490 120.924 120.400 0.057 0.000 2.178 170 D HA -0.181 4.460 4.640 0.001 0.000 0.201 170 D C 0.955 177.310 176.300 0.092 0.000 0.980 170 D CA 1.473 55.555 54.000 0.137 0.000 0.842 170 D CB -0.185 40.783 40.800 0.281 0.000 0.948 170 D HN 0.653 nan 8.370 nan 0.000 0.472 171 E N -0.225 119.987 120.200 0.020 0.000 2.268 171 E HA -0.035 4.316 4.350 0.001 0.000 0.195 171 E C 0.653 177.178 176.600 -0.126 0.000 0.995 171 E CA 0.553 56.917 56.400 -0.059 0.000 0.836 171 E CB -0.084 29.498 29.700 -0.197 0.000 0.763 171 E HN 0.259 nan 8.360 nan 0.000 0.491 172 N N 0.465 119.066 118.700 -0.166 0.000 2.320 172 N HA 0.191 4.931 4.740 0.001 0.000 0.237 172 N C -0.654 174.737 175.510 -0.197 0.000 1.129 172 N CA 0.267 53.196 53.050 -0.202 0.000 0.854 172 N CB 0.771 39.124 38.487 -0.224 0.000 1.083 172 N HN 0.088 nan 8.380 nan 0.000 0.504 173 I N 1.301 121.779 120.570 -0.153 0.000 2.468 173 I HA 0.270 4.440 4.170 0.001 0.000 0.284 173 I C -0.461 175.566 176.117 -0.149 0.000 1.038 173 I CA -0.523 60.681 61.300 -0.161 0.000 1.083 173 I CB 1.773 39.680 38.000 -0.155 0.000 1.223 173 I HN -0.260 nan 8.210 nan 0.000 0.443 174 L N 6.736 127.868 121.223 -0.151 0.000 2.399 174 L HA 0.533 4.873 4.340 0.001 0.000 0.266 174 L C -0.405 176.345 176.870 -0.199 0.000 1.114 174 L CA -0.513 54.246 54.840 -0.135 0.000 0.804 174 L CB 1.231 43.230 42.059 -0.099 0.000 1.146 174 L HN 0.433 nan 8.230 nan 0.000 0.451 175 I N 1.296 121.752 120.570 -0.190 0.000 2.411 175 I HA 0.146 4.316 4.170 0.001 0.000 0.284 175 I C -0.523 175.519 176.117 -0.124 0.000 1.012 175 I CA -0.521 60.626 61.300 -0.256 0.000 1.119 175 I CB 1.646 39.434 38.000 -0.354 0.000 1.261 175 I HN 0.486 nan 8.210 nan 0.000 0.448 176 D N 7.317 127.651 120.400 -0.108 0.000 2.398 176 D HA 0.099 4.739 4.640 0.001 0.000 0.250 176 D C 1.149 177.435 176.300 -0.023 0.000 1.287 176 D CA 0.156 54.125 54.000 -0.051 0.000 0.992 176 D CB 0.786 41.553 40.800 -0.055 0.000 1.071 176 D HN 0.489 nan 8.370 nan 0.000 0.514 177 L N 2.919 124.152 121.223 0.016 0.000 2.187 177 L HA -0.195 4.146 4.340 0.001 0.000 0.213 177 L C 1.902 178.805 176.870 0.055 0.000 1.100 177 L CA 0.615 55.494 54.840 0.066 0.000 0.765 177 L CB -0.339 41.791 42.059 0.117 0.000 0.904 177 L HN 0.301 nan 8.230 nan 0.000 0.437 178 N N 0.522 119.238 118.700 0.026 0.000 2.251 178 N HA -0.059 4.681 4.740 0.001 0.000 0.181 178 N C 1.786 177.296 175.510 0.000 0.000 1.019 178 N CA 1.035 54.091 53.050 0.010 0.000 0.862 178 N CB 0.065 38.552 38.487 0.002 0.000 0.992 178 N HN 0.335 nan 8.380 nan 0.000 0.429 179 R N -0.480 120.015 120.500 -0.009 0.000 2.300 179 R HA 0.260 4.600 4.340 0.001 0.000 0.199 179 R C 0.736 177.031 176.300 -0.009 0.000 0.920 179 R CA 0.489 56.577 56.100 -0.019 0.000 1.046 179 R CB 0.313 30.589 30.300 -0.040 0.000 0.984 179 R HN 0.090 nan 8.270 nan 0.000 0.493 180 G N 2.114 110.919 108.800 0.008 0.000 2.221 180 G HA2 -0.296 3.664 3.960 0.001 0.000 0.265 180 G HA3 -0.296 3.664 3.960 0.001 0.000 0.265 180 G C -0.527 174.368 174.900 -0.009 0.000 1.041 180 G CA 0.134 45.255 45.100 0.035 0.000 0.807 180 G HN 0.424 nan 8.290 nan 0.000 0.502 181 E N -0.884 119.276 120.200 -0.067 0.000 2.187 181 E HA 0.634 4.984 4.350 0.001 0.000 0.268 181 E C -0.390 176.108 176.600 -0.169 0.000 0.896 181 E CA -1.039 55.302 56.400 -0.099 0.000 0.766 181 E CB 1.802 31.453 29.700 -0.083 0.000 1.142 181 E HN 0.098 nan 8.360 nan 0.000 0.408 182 L N 2.660 123.760 121.223 -0.204 0.000 2.343 182 L HA 0.422 4.762 4.340 0.001 0.000 0.275 182 L C -0.216 176.556 176.870 -0.163 0.000 1.056 182 L CA -0.025 54.662 54.840 -0.255 0.000 0.804 182 L CB 0.885 42.745 42.059 -0.332 0.000 1.203 182 L HN 0.381 nan 8.230 nan 0.000 0.440 183 K N 2.104 122.415 120.400 -0.149 0.000 2.464 183 K HA 0.544 4.864 4.320 0.001 0.000 0.253 183 K C -1.531 175.009 176.600 -0.099 0.000 0.933 183 K CA -0.949 55.280 56.287 -0.097 0.000 0.801 183 K CB 2.301 34.763 32.500 -0.064 0.000 1.271 183 K HN 0.184 nan 8.250 nan 0.000 0.430 184 L N 4.105 125.289 121.223 -0.064 0.000 2.371 184 L HA 0.516 4.856 4.340 0.001 0.000 0.272 184 L C -0.274 176.556 176.870 -0.068 0.000 1.124 184 L CA -0.001 54.781 54.840 -0.097 0.000 0.816 184 L CB 0.754 42.777 42.059 -0.060 0.000 1.129 184 L HN 0.558 nan 8.230 nan 0.000 0.448 185 I N -1.372 119.108 120.570 -0.149 0.000 3.239 185 I HA 0.607 4.777 4.170 0.001 0.000 0.314 185 I C -0.931 175.037 176.117 -0.248 0.000 1.126 185 I CA -1.143 60.067 61.300 -0.150 0.000 0.973 185 I CB 1.936 39.842 38.000 -0.156 0.000 1.252 185 I HN 0.460 nan 8.210 nan 0.000 0.463 186 D N 1.445 121.706 120.400 -0.231 0.000 4.044 186 D HA -0.211 4.429 4.640 0.001 0.000 0.242 186 D C -0.742 175.246 176.300 -0.520 0.000 1.076 186 D CA 0.770 54.618 54.000 -0.254 0.000 1.171 186 D CB -0.697 39.964 40.800 -0.232 0.000 0.866 186 D HN 0.591 nan 8.370 nan 0.000 0.413 187 F N 0.372 120.134 119.950 -0.313 0.000 2.641 187 F HA 0.329 4.857 4.527 0.000 0.000 0.302 187 F C 2.354 177.964 175.800 -0.317 0.000 1.098 187 F CA 0.180 57.923 58.000 -0.429 0.000 1.318 187 F CB 0.678 39.494 39.000 -0.308 0.000 1.035 187 F HN 0.409 nan 8.300 nan 0.000 0.551 188 G N -0.747 107.977 108.800 -0.127 0.000 2.586 188 G HA2 -0.155 3.806 3.960 0.001 0.000 0.215 188 G HA3 -0.155 3.806 3.960 0.001 0.000 0.215 188 G C 1.478 176.277 174.900 -0.168 0.000 1.128 188 G CA 0.947 45.968 45.100 -0.132 0.000 0.774 188 G HN 0.322 nan 8.290 nan 0.000 0.543 189 S N -0.606 114.965 115.700 -0.214 0.000 2.540 189 S HA 0.330 4.800 4.470 0.001 0.000 0.222 189 S C 1.415 175.876 174.600 -0.232 0.000 1.008 189 S CA -0.055 57.993 58.200 -0.254 0.000 0.939 189 S CB 0.756 63.772 63.200 -0.305 0.000 0.865 189 S HN 0.519 nan 8.310 nan 0.000 0.499 190 G N 1.190 109.878 108.800 -0.187 0.000 2.621 190 G HA2 0.680 4.640 3.960 0.001 0.000 0.271 190 G HA3 0.680 4.640 3.960 0.001 0.000 0.271 190 G C -0.482 174.380 174.900 -0.063 0.000 1.236 190 G CA 0.080 45.118 45.100 -0.103 0.000 0.958 190 G HN 0.495 nan 8.290 nan 0.000 0.512 191 A N -1.119 121.689 122.820 -0.021 0.000 2.609 191 A HA 0.621 4.941 4.320 0.001 0.000 0.291 191 A C -0.626 176.986 177.584 0.047 0.000 1.096 191 A CA -0.756 51.290 52.037 0.016 0.000 0.684 191 A CB 0.776 19.811 19.000 0.058 0.000 1.282 191 A HN 0.709 nan 8.150 nan 0.000 0.412 192 L N 1.230 122.485 121.223 0.053 0.000 2.499 192 L HA 0.126 4.466 4.340 0.001 0.000 0.273 192 L C 0.288 177.219 176.870 0.102 0.000 1.195 192 L CA -0.181 54.683 54.840 0.040 0.000 0.882 192 L CB 0.379 42.447 42.059 0.015 0.000 1.133 192 L HN 0.710 nan 8.230 nan 0.000 0.483 193 L N 6.172 127.430 121.223 0.060 0.000 2.453 193 L HA 0.208 4.548 4.340 0.001 0.000 0.272 193 L C 0.021 176.922 176.870 0.052 0.000 1.182 193 L CA 0.614 55.496 54.840 0.070 0.000 0.858 193 L CB 0.079 42.109 42.059 -0.048 0.000 1.120 193 L HN 0.665 nan 8.230 nan 0.000 0.474 194 K N 2.322 122.759 120.400 0.061 0.000 2.536 194 K HA 0.355 4.675 4.320 0.001 0.000 0.269 194 K C -0.804 175.767 176.600 -0.049 0.000 0.965 194 K CA -0.840 55.416 56.287 -0.051 0.000 0.860 194 K CB 1.303 33.703 32.500 -0.167 0.000 1.423 194 K HN 0.450 nan 8.250 nan 0.000 0.438 195 D N 1.229 121.604 120.400 -0.042 0.000 2.348 195 D HA -0.050 4.590 4.640 0.001 0.000 0.211 195 D C 0.682 176.996 176.300 0.024 0.000 0.998 195 D CA 0.943 54.947 54.000 0.007 0.000 0.873 195 D CB 0.458 41.259 40.800 0.002 0.000 0.925 195 D HN 0.756 nan 8.370 nan 0.000 0.524 196 T N -1.525 112.976 114.554 -0.089 0.000 2.770 196 T HA 0.234 4.585 4.350 0.001 0.000 0.281 196 T C 0.513 175.041 174.700 -0.288 0.000 0.981 196 T CA -0.764 61.275 62.100 -0.102 0.000 0.955 196 T CB 1.833 70.613 68.868 -0.147 0.000 1.060 196 T HN -0.186 nan 8.240 nan 0.000 0.531 197 V N 1.175 120.879 119.914 -0.350 0.000 2.649 197 V HA 0.349 4.470 4.120 0.001 0.000 0.292 197 V C -1.201 174.536 176.094 -0.595 0.000 1.055 197 V CA -0.774 61.115 62.300 -0.685 0.000 1.023 197 V CB -0.163 31.363 31.823 -0.495 0.000 0.992 197 V HN 0.795 nan 8.190 nan 0.000 0.480 198 Y N 3.929 123.858 120.300 -0.619 0.000 2.341 198 Y HA 0.387 4.937 4.550 0.000 0.000 0.340 198 Y C 1.235 176.871 175.900 -0.439 0.000 0.997 198 Y CA -0.222 57.500 58.100 -0.629 0.000 1.149 198 Y CB 1.629 39.337 38.460 -1.254 0.000 1.171 198 Y HN 0.732 nan 8.280 nan 0.000 0.494 199 T N -1.087 113.473 114.554 0.010 0.000 3.313 199 T HA 0.303 4.653 4.350 0.001 0.000 0.263 199 T C -0.915 173.971 174.700 0.310 0.000 0.983 199 T CA -0.650 61.578 62.100 0.213 0.000 0.963 199 T CB -0.775 68.190 68.868 0.162 0.000 1.141 199 T HN 0.678 nan 8.240 nan 0.000 0.526 200 D N -0.129 120.412 120.400 0.236 0.000 2.736 200 D HA 0.606 5.246 4.640 0.001 0.000 0.223 200 D C -1.470 174.846 176.300 0.027 0.000 1.231 200 D CA -0.886 53.221 54.000 0.179 0.000 0.818 200 D CB 1.516 42.400 40.800 0.140 0.000 1.587 200 D HN 0.086 nan 8.370 nan 0.000 0.463 201 F N 1.562 121.270 119.950 -0.403 0.000 2.604 201 F HA 0.448 4.976 4.527 0.001 0.000 0.316 201 F C -1.570 174.042 175.800 -0.314 0.000 1.136 201 F CA -0.743 56.896 58.000 -0.602 0.000 0.989 201 F CB 2.593 40.664 39.000 -1.548 0.000 1.258 201 F HN 0.493 nan 8.300 nan 0.000 0.451 202 D N 3.046 122.852 120.400 -0.990 0.000 2.785 202 D HA 0.336 4.976 4.640 0.001 0.000 0.324 202 D C 0.230 176.063 176.300 -0.780 0.000 1.523 202 D CA 0.373 53.983 54.000 -0.651 0.000 0.789 202 D CB 0.199 40.809 40.800 -0.317 0.000 1.171 202 D HN 0.703 nan 8.370 nan 0.000 0.447 203 G N -1.107 106.813 108.800 -1.467 0.000 2.849 203 G HA2 0.395 4.355 3.960 0.001 0.000 0.174 203 G HA3 0.395 4.355 3.960 0.001 0.000 0.174 203 G C -0.230 174.485 174.900 -0.308 0.000 1.370 203 G CA -0.436 44.187 45.100 -0.795 0.000 1.040 203 G HN 0.141 nan 8.290 nan 0.000 0.582 204 T N 0.433 114.994 114.554 0.013 0.000 2.761 204 T HA 0.221 4.571 4.350 0.001 0.000 0.296 204 T C 1.411 176.353 174.700 0.403 0.000 0.934 204 T CA -0.270 61.941 62.100 0.184 0.000 1.091 204 T CB 1.882 70.831 68.868 0.134 0.000 0.896 204 T HN 0.521 nan 8.240 nan 0.000 0.515 205 R N 2.895 123.598 120.500 0.338 0.000 2.083 205 R HA -0.124 4.216 4.340 0.001 0.000 0.237 205 R C 2.214 178.679 176.300 0.276 0.000 1.137 205 R CA 1.932 58.230 56.100 0.330 0.000 0.951 205 R CB -0.625 29.820 30.300 0.242 0.000 0.851 205 R HN 0.645 nan 8.270 nan 0.000 0.434 206 V N -1.907 118.166 119.914 0.265 0.000 2.867 206 V HA -0.156 3.964 4.120 0.001 0.000 0.260 206 V C 1.260 177.492 176.094 0.231 0.000 1.099 206 V CA 1.364 63.794 62.300 0.217 0.000 1.122 206 V CB -0.860 31.049 31.823 0.143 0.000 0.708 206 V HN 0.282 nan 8.190 nan 0.000 0.490 207 Y N 1.530 121.961 120.300 0.220 0.000 2.458 207 Y HA 0.333 4.884 4.550 0.001 0.000 0.254 207 Y C 1.866 177.933 175.900 0.278 0.000 1.120 207 Y CA 0.109 58.360 58.100 0.253 0.000 1.282 207 Y CB 0.076 38.644 38.460 0.180 0.000 1.109 207 Y HN 0.404 nan 8.280 nan 0.000 0.526 208 S N 2.410 118.243 115.700 0.222 0.000 2.576 208 S HA 0.237 4.707 4.470 0.001 0.000 0.276 208 S C -2.538 171.898 174.600 -0.272 0.000 1.339 208 S CA -1.389 56.674 58.200 -0.227 0.000 1.039 208 S CB 1.053 64.003 63.200 -0.417 0.000 0.902 208 S HN -0.017 nan 8.310 nan 0.000 0.516 209 P HA 0.278 nan 4.420 nan 0.000 0.276 209 P C -2.044 174.782 177.300 -0.790 0.000 1.261 209 P CA -1.766 60.576 63.100 -1.263 0.000 0.800 209 P CB 0.011 31.221 31.700 -0.816 0.000 1.066 210 P HA -0.174 nan 4.420 nan 0.000 0.216 210 P C 1.461 178.582 177.300 -0.298 0.000 1.153 210 P CA 1.668 64.468 63.100 -0.500 0.000 0.848 210 P CB -0.234 31.188 31.700 -0.463 0.000 0.787 211 E N -0.261 119.824 120.200 -0.191 0.000 2.209 211 E HA -0.213 4.137 4.350 0.001 0.000 0.196 211 E C 2.083 178.749 176.600 0.110 0.000 0.993 211 E CA 1.029 57.458 56.400 0.048 0.000 0.819 211 E CB -1.426 28.381 29.700 0.178 0.000 0.745 211 E HN 0.483 nan 8.360 nan 0.000 0.477 212 W N 1.578 122.788 121.300 -0.150 0.000 2.443 212 W HA -0.088 4.573 4.660 0.000 0.000 0.296 212 W C 1.707 178.160 176.519 -0.111 0.000 1.202 212 W CA 0.409 57.679 57.345 -0.125 0.000 1.312 212 W CB 0.024 29.251 29.460 -0.388 0.000 1.120 212 W HN -0.083 nan 8.180 nan 0.000 0.536 213 I N 1.729 122.079 120.570 -0.366 0.000 2.264 213 I HA -0.258 3.912 4.170 0.001 0.000 0.248 213 I C 2.335 178.224 176.117 -0.381 0.000 1.111 213 I CA 1.604 62.655 61.300 -0.415 0.000 1.382 213 I CB -1.251 36.596 38.000 -0.255 0.000 1.060 213 I HN 0.111 nan 8.210 nan 0.000 0.418 214 R N -0.831 119.400 120.500 -0.449 0.000 2.128 214 R HA -0.021 4.320 4.340 0.001 0.000 0.211 214 R C 1.352 177.234 176.300 -0.697 0.000 1.067 214 R CA 0.885 56.583 56.100 -0.670 0.000 1.010 214 R CB 0.012 29.673 30.300 -1.065 0.000 0.922 214 R HN 0.327 nan 8.270 nan 0.000 0.457 215 Y N -1.610 118.644 120.300 -0.078 0.000 2.527 215 Y HA 0.305 4.855 4.550 0.000 0.000 0.247 215 Y C -0.343 175.567 175.900 0.018 0.000 1.138 215 Y CA -0.647 57.422 58.100 -0.052 0.000 1.228 215 Y CB -0.068 38.389 38.460 -0.004 0.000 1.252 215 Y HN 0.060 nan 8.280 nan 0.000 0.531 216 H N 0.742 119.703 119.070 -0.181 0.000 2.748 216 H HA -0.146 4.411 4.556 0.000 0.000 0.322 216 H C -0.187 175.377 175.328 0.393 0.000 1.208 216 H CA 0.373 56.283 56.048 -0.229 0.000 1.151 216 H CB -0.815 28.758 29.762 -0.316 0.000 1.505 216 H HN 0.405 nan 8.280 nan 0.000 0.429 217 R N 0.515 121.359 120.500 0.574 0.000 2.668 217 R HA 0.534 4.875 4.340 0.001 0.000 0.272 217 R C -1.263 175.311 176.300 0.456 0.000 1.019 217 R CA -0.782 55.553 56.100 0.391 0.000 0.894 217 R CB 2.526 32.966 30.300 0.234 0.000 1.228 217 R HN 0.242 nan 8.270 nan 0.000 0.460 218 Y N -1.975 118.391 120.300 0.110 0.000 2.687 218 Y HA 0.382 4.932 4.550 0.000 0.000 0.338 218 Y C -1.765 174.117 175.900 -0.029 0.000 1.189 218 Y CA -1.204 56.939 58.100 0.072 0.000 1.097 218 Y CB 1.130 39.622 38.460 0.053 0.000 1.342 218 Y HN 0.445 nan 8.280 nan 0.000 0.461 219 H N 1.444 120.699 119.070 0.307 0.000 2.481 219 H HA 0.321 4.877 4.556 0.001 0.000 0.333 219 H C 0.817 176.370 175.328 0.374 0.000 1.066 219 H CA -0.158 56.047 56.048 0.262 0.000 1.209 219 H CB 2.135 31.977 29.762 0.133 0.000 1.445 219 H HN 1.130 nan 8.280 nan 0.000 0.488 220 G N 3.206 112.326 108.800 0.533 0.000 2.649 220 G HA2 -0.355 3.605 3.960 0.001 0.000 0.220 220 G HA3 -0.355 3.605 3.960 0.001 0.000 0.220 220 G C 1.714 176.783 174.900 0.282 0.000 1.189 220 G CA 0.819 46.129 45.100 0.350 0.000 0.777 220 G HN 0.545 nan 8.290 nan 0.000 0.602 221 R N 0.227 120.874 120.500 0.245 0.000 2.083 221 R HA -0.055 4.285 4.340 0.001 0.000 0.237 221 R C 3.175 179.538 176.300 0.105 0.000 1.137 221 R CA 1.598 57.822 56.100 0.207 0.000 0.951 221 R CB -0.406 29.955 30.300 0.102 0.000 0.851 221 R HN 0.425 nan 8.270 nan 0.000 0.434 222 S N 0.962 116.746 115.700 0.141 0.000 2.353 222 S HA -0.185 4.286 4.470 0.001 0.000 0.222 222 S C 2.164 176.867 174.600 0.172 0.000 1.035 222 S CA 1.356 59.633 58.200 0.128 0.000 1.025 222 S CB -0.375 62.929 63.200 0.173 0.000 0.902 222 S HN 0.492 nan 8.310 nan 0.000 0.440 223 A N 1.474 124.418 122.820 0.206 0.000 2.015 223 A HA 0.233 4.553 4.320 0.001 0.000 0.219 223 A C 2.302 179.994 177.584 0.181 0.000 1.163 223 A CA 1.514 53.634 52.037 0.138 0.000 0.646 223 A CB -0.960 18.049 19.000 0.014 0.000 0.806 223 A HN 0.521 nan 8.150 nan 0.000 0.448 224 A N -0.454 122.495 122.820 0.214 0.000 1.855 224 A HA 0.007 4.327 4.320 0.001 0.000 0.215 224 A C 2.181 179.904 177.584 0.232 0.000 1.191 224 A CA 1.651 53.840 52.037 0.254 0.000 0.613 224 A CB -1.043 18.194 19.000 0.395 0.000 0.829 224 A HN 0.374 nan 8.150 nan 0.000 0.442 225 V N -0.750 119.258 119.914 0.157 0.000 2.324 225 V HA -0.294 3.827 4.120 0.001 0.000 0.250 225 V C 2.287 178.479 176.094 0.163 0.000 1.060 225 V CA 2.010 64.368 62.300 0.097 0.000 1.042 225 V CB -0.928 30.854 31.823 -0.069 0.000 0.650 225 V HN 0.848 nan 8.190 nan 0.000 0.450 226 W N 1.476 122.803 121.300 0.044 0.000 2.358 226 W HA -0.242 4.419 4.660 0.000 0.000 0.303 226 W C 2.754 179.321 176.519 0.081 0.000 1.208 226 W CA 2.477 59.853 57.345 0.051 0.000 1.274 226 W CB -0.508 28.976 29.460 0.039 0.000 1.138 226 W HN 0.520 nan 8.180 nan 0.000 0.515 227 S N 0.729 116.631 115.700 0.337 0.000 2.383 227 S HA -0.210 4.260 4.470 0.001 0.000 0.227 227 S C 2.113 176.852 174.600 0.231 0.000 1.026 227 S CA 1.351 59.747 58.200 0.326 0.000 0.981 227 S CB -1.068 62.344 63.200 0.353 0.000 0.818 227 S HN 0.337 nan 8.310 nan 0.000 0.472 228 L N 1.440 122.789 121.223 0.210 0.000 2.131 228 L HA 0.007 4.347 4.340 0.001 0.000 0.210 228 L C 2.964 179.956 176.870 0.204 0.000 1.092 228 L CA 1.137 56.153 54.840 0.294 0.000 0.759 228 L CB -1.165 41.089 42.059 0.325 0.000 0.903 228 L HN 0.547 nan 8.230 nan 0.000 0.435 229 G N 0.299 109.092 108.800 -0.013 0.000 2.421 229 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 229 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 229 G C 1.522 176.231 174.900 -0.318 0.000 1.171 229 G CA 0.415 45.381 45.100 -0.222 0.000 0.775 229 G HN 0.159 nan 8.290 nan 0.000 0.543 230 I N 0.501 120.835 120.570 -0.394 0.000 2.226 230 I HA -0.112 4.059 4.170 0.001 0.000 0.245 230 I C 2.665 178.663 176.117 -0.197 0.000 1.100 230 I CA 0.930 61.963 61.300 -0.445 0.000 1.374 230 I CB -0.827 36.830 38.000 -0.571 0.000 1.057 230 I HN 0.178 nan 8.210 nan 0.000 0.413 231 L N 0.666 121.910 121.223 0.035 0.000 2.093 231 L HA -0.181 4.160 4.340 0.001 0.000 0.208 231 L C 2.297 179.182 176.870 0.025 0.000 1.085 231 L CA 1.509 56.456 54.840 0.178 0.000 0.755 231 L CB -0.645 41.601 42.059 0.312 0.000 0.904 231 L HN 0.109 nan 8.230 nan 0.000 0.435 232 L N -1.211 119.905 121.223 -0.179 0.000 2.017 232 L HA -0.229 4.112 4.340 0.001 0.000 0.208 232 L C 2.384 179.118 176.870 -0.227 0.000 1.073 232 L CA 2.009 56.588 54.840 -0.436 0.000 0.745 232 L CB -1.282 40.230 42.059 -0.912 0.000 0.894 232 L HN 0.461 nan 8.230 nan 0.000 0.432 233 Y N 0.670 120.794 120.300 -0.294 0.000 2.081 233 Y HA -0.355 4.196 4.550 0.000 0.000 0.280 233 Y C 2.505 178.308 175.900 -0.162 0.000 1.163 233 Y CA 2.336 60.295 58.100 -0.236 0.000 1.135 233 Y CB -0.588 37.648 38.460 -0.374 0.000 0.970 233 Y HN 0.518 nan 8.280 nan 0.000 0.498 234 D N -0.529 119.933 120.400 0.103 0.000 2.133 234 D HA -0.267 4.374 4.640 0.001 0.000 0.195 234 D C 2.112 178.432 176.300 0.033 0.000 0.997 234 D CA 2.297 56.355 54.000 0.095 0.000 0.840 234 D CB -0.237 40.636 40.800 0.122 0.000 0.947 234 D HN 0.465 nan 8.370 nan 0.000 0.452 235 M N -0.251 119.365 119.600 0.027 0.000 2.059 235 M HA -0.122 4.358 4.480 0.001 0.000 0.259 235 M C 2.400 178.689 176.300 -0.018 0.000 1.072 235 M CA 1.571 56.900 55.300 0.049 0.000 1.117 235 M CB -0.371 32.282 32.600 0.087 0.000 1.320 235 M HN 0.136 nan 8.290 nan 0.000 0.408 236 V N -3.585 116.272 119.914 -0.095 0.000 3.141 236 V HA -0.111 4.009 4.120 0.001 0.000 0.265 236 V C 1.559 177.542 176.094 -0.185 0.000 1.126 236 V CA 1.007 63.232 62.300 -0.126 0.000 1.141 236 V CB -1.081 30.643 31.823 -0.165 0.000 0.743 236 V HN 0.557 nan 8.190 nan 0.000 0.492 237 C N 0.621 119.758 119.300 -0.272 0.000 3.230 237 C HA 0.684 5.144 4.460 0.001 0.000 0.300 237 C C 2.046 176.967 174.990 -0.115 0.000 1.292 237 C CA 0.246 59.091 59.018 -0.288 0.000 1.707 237 C CB -0.384 26.937 27.740 -0.698 0.000 2.181 237 C HN 0.929 nan 8.230 nan 0.000 0.655 238 G N 1.078 109.840 108.800 -0.064 0.000 2.143 238 G HA2 -0.147 3.813 3.960 0.001 0.000 0.249 238 G HA3 -0.147 3.813 3.960 0.001 0.000 0.249 238 G C -0.445 174.459 174.900 0.007 0.000 0.981 238 G CA 0.644 45.733 45.100 -0.017 0.000 0.665 238 G HN 0.507 nan 8.290 nan 0.000 0.528 239 D N -0.861 119.566 120.400 0.046 0.000 2.766 239 D HA 0.214 4.855 4.640 0.001 0.000 0.244 239 D C 0.656 177.043 176.300 0.145 0.000 1.198 239 D CA -0.161 53.890 54.000 0.085 0.000 0.739 239 D CB 1.039 41.882 40.800 0.073 0.000 1.379 239 D HN 0.653 nan 8.370 nan 0.000 0.437 240 I N -0.229 120.381 120.570 0.067 0.000 2.813 240 I HA 0.231 4.402 4.170 0.001 0.000 0.287 240 I C -1.366 174.611 176.117 -0.233 0.000 1.196 240 I CA -0.876 60.368 61.300 -0.093 0.000 1.421 240 I CB 0.376 38.271 38.000 -0.175 0.000 1.365 240 I HN 0.171 nan 8.210 nan 0.000 0.591 241 P HA 0.080 nan 4.420 nan 0.000 0.222 241 P C -0.126 176.813 177.300 -0.602 0.000 1.157 241 P CA 0.995 63.389 63.100 -1.178 0.000 0.816 241 P CB 0.183 30.537 31.700 -2.243 0.000 0.813 242 F N 0.094 119.873 119.950 -0.284 0.000 2.467 242 F HA 0.375 4.903 4.527 0.000 0.000 0.336 242 F C 1.436 177.187 175.800 -0.082 0.000 1.123 242 F CA -1.220 56.702 58.000 -0.129 0.000 0.964 242 F CB 1.505 40.464 39.000 -0.068 0.000 1.136 242 F HN -0.279 nan 8.300 nan 0.000 0.447 243 E N 1.104 121.404 120.200 0.167 0.000 2.206 243 E HA 0.043 4.393 4.350 0.001 0.000 0.195 243 E C -0.100 176.423 176.600 -0.128 0.000 0.935 243 E CA 0.672 57.072 56.400 0.000 0.000 0.875 243 E CB 0.197 29.875 29.700 -0.036 0.000 0.841 243 E HN 0.632 nan 8.360 nan 0.000 0.477 244 H N 0.079 119.182 119.070 0.054 0.000 2.544 244 H HA 0.155 4.711 4.556 0.000 0.000 0.342 244 H C 0.470 175.784 175.328 -0.024 0.000 1.185 244 H CA -0.448 55.609 56.048 0.015 0.000 1.264 244 H CB 1.014 30.773 29.762 -0.006 0.000 1.607 244 H HN -0.155 nan 8.280 nan 0.000 0.550 245 D N 0.885 121.338 120.400 0.089 0.000 2.219 245 D HA -0.108 4.533 4.640 0.001 0.000 0.205 245 D C 1.194 177.449 176.300 -0.075 0.000 0.970 245 D CA 0.933 54.923 54.000 -0.015 0.000 0.851 245 D CB 0.027 40.810 40.800 -0.028 0.000 0.943 245 D HN 0.567 nan 8.370 nan 0.000 0.488 246 E N 0.738 120.915 120.200 -0.038 0.000 2.268 246 E HA -0.098 4.253 4.350 0.001 0.000 0.195 246 E C 1.711 178.230 176.600 -0.135 0.000 0.995 246 E CA 0.683 57.032 56.400 -0.084 0.000 0.836 246 E CB -0.070 29.585 29.700 -0.074 0.000 0.763 246 E HN 0.442 nan 8.360 nan 0.000 0.491 247 E N -0.233 119.876 120.200 -0.151 0.000 2.216 247 E HA 0.056 4.406 4.350 0.001 0.000 0.192 247 E C 1.883 177.991 176.600 -0.818 0.000 0.973 247 E CA 0.200 56.420 56.400 -0.300 0.000 0.851 247 E CB 0.123 29.779 29.700 -0.074 0.000 0.804 247 E HN 0.241 nan 8.360 nan 0.000 0.477 248 I N 1.167 121.352 120.570 -0.642 0.000 2.133 248 I HA -0.257 3.914 4.170 0.001 0.000 0.238 248 I C 2.389 178.253 176.117 -0.422 0.000 1.074 248 I CA 1.122 62.035 61.300 -0.645 0.000 1.342 248 I CB -0.311 37.571 38.000 -0.196 0.000 1.053 248 I HN 0.065 nan 8.210 nan 0.000 0.404 249 I N 0.486 120.881 120.570 -0.293 0.000 2.236 249 I HA -0.349 3.822 4.170 0.001 0.000 0.249 249 I C 2.820 178.837 176.117 -0.166 0.000 1.102 249 I CA 1.491 62.660 61.300 -0.218 0.000 1.365 249 I CB -0.429 37.459 38.000 -0.187 0.000 1.051 249 I HN 0.229 nan 8.210 nan 0.000 0.420 250 R N 0.991 121.376 120.500 -0.192 0.000 2.115 250 R HA -0.081 4.259 4.340 0.001 0.000 0.226 250 R C 1.558 177.820 176.300 -0.063 0.000 1.100 250 R CA 1.039 57.070 56.100 -0.116 0.000 0.980 250 R CB -0.194 30.040 30.300 -0.111 0.000 0.875 250 R HN 0.469 nan 8.270 nan 0.000 0.445 251 G N 1.180 109.902 108.800 -0.129 0.000 2.258 251 G HA2 -0.312 3.648 3.960 0.001 0.000 0.274 251 G HA3 -0.312 3.648 3.960 0.001 0.000 0.274 251 G C -0.367 174.669 174.900 0.225 0.000 1.021 251 G CA 0.509 45.683 45.100 0.123 0.000 0.798 251 G HN 0.451 nan 8.290 nan 0.000 0.507 252 Q N -0.563 119.343 119.800 0.176 0.000 2.278 252 Q HA 0.535 4.876 4.340 0.001 0.000 0.257 252 Q C -0.151 175.996 176.000 0.244 0.000 0.928 252 Q CA -0.655 55.256 55.803 0.180 0.000 0.932 252 Q CB 2.439 31.250 28.738 0.121 0.000 1.221 252 Q HN 0.190 nan 8.270 nan 0.000 0.434 253 V N 3.584 123.572 119.914 0.123 0.000 2.398 253 V HA 0.382 4.502 4.120 0.001 0.000 0.286 253 V C -0.655 175.407 176.094 -0.053 0.000 1.026 253 V CA -0.739 61.504 62.300 -0.096 0.000 0.868 253 V CB 0.705 32.336 31.823 -0.320 0.000 0.982 253 V HN 0.603 nan 8.190 nan 0.000 0.443 254 F N 5.348 125.173 119.950 -0.209 0.000 2.436 254 F HA 0.718 5.245 4.527 0.001 0.000 0.340 254 F C -0.744 174.968 175.800 -0.146 0.000 1.113 254 F CA -0.983 56.971 58.000 -0.076 0.000 1.022 254 F CB 1.066 40.064 39.000 -0.003 0.000 1.128 254 F HN 0.358 nan 8.300 nan 0.000 0.466 255 F N 6.024 125.605 119.950 -0.615 0.000 2.410 255 F HA 0.385 4.913 4.527 0.001 0.000 0.349 255 F C 1.258 176.640 175.800 -0.696 0.000 1.117 255 F CA -0.425 57.303 58.000 -0.454 0.000 1.104 255 F CB 1.474 40.250 39.000 -0.373 0.000 1.122 255 F HN 0.566 nan 8.300 nan 0.000 0.483 256 R N 0.558 120.998 120.500 -0.100 0.000 2.237 256 R HA 0.229 4.570 4.340 0.001 0.000 0.195 256 R C -0.118 176.178 176.300 -0.006 0.000 0.956 256 R CA 0.238 56.363 56.100 0.042 0.000 1.029 256 R CB 0.229 30.645 30.300 0.194 0.000 0.972 256 R HN 0.430 nan 8.270 nan 0.000 0.493 257 Q N 1.122 120.891 119.800 -0.051 0.000 2.297 257 Q HA 0.281 4.621 4.340 0.001 0.000 0.269 257 Q C -0.721 175.224 176.000 -0.090 0.000 1.051 257 Q CA -1.090 54.677 55.803 -0.061 0.000 0.869 257 Q CB 1.408 30.099 28.738 -0.079 0.000 1.346 257 Q HN -0.040 nan 8.270 nan 0.000 0.457 258 R N 1.134 121.586 120.500 -0.081 0.000 2.458 258 R HA 0.192 4.532 4.340 0.001 0.000 0.303 258 R C -1.350 174.870 176.300 -0.134 0.000 1.013 258 R CA 0.215 56.257 56.100 -0.098 0.000 1.026 258 R CB -0.668 29.594 30.300 -0.064 0.000 0.948 258 R HN 0.352 nan 8.270 nan 0.000 0.417 259 V N 4.335 124.123 119.914 -0.209 0.000 2.655 259 V HA 0.133 4.253 4.120 0.001 0.000 0.301 259 V C -0.139 175.778 176.094 -0.295 0.000 1.082 259 V CA -0.940 61.193 62.300 -0.278 0.000 0.899 259 V CB 2.006 33.559 31.823 -0.450 0.000 1.014 259 V HN 0.946 nan 8.190 nan 0.000 0.429 260 S N 3.384 118.977 115.700 -0.179 0.000 2.561 260 S HA -0.009 4.461 4.470 0.001 0.000 0.294 260 S C 1.390 175.877 174.600 -0.187 0.000 1.294 260 S CA 0.556 58.686 58.200 -0.116 0.000 1.055 260 S CB 0.871 64.085 63.200 0.024 0.000 0.819 260 S HN 0.752 nan 8.310 nan 0.000 0.503 261 S N 2.118 117.745 115.700 -0.122 0.000 2.374 261 S HA -0.160 4.311 4.470 0.001 0.000 0.227 261 S C 1.823 176.383 174.600 -0.067 0.000 1.037 261 S CA 1.722 59.856 58.200 -0.111 0.000 1.024 261 S CB -0.518 62.646 63.200 -0.061 0.000 0.861 261 S HN 0.870 nan 8.310 nan 0.000 0.456 262 E N -0.421 119.776 120.200 -0.004 0.000 2.072 262 E HA -0.163 4.187 4.350 0.001 0.000 0.191 262 E C 2.337 178.915 176.600 -0.036 0.000 0.985 262 E CA 1.122 57.589 56.400 0.112 0.000 0.801 262 E CB -0.186 29.673 29.700 0.264 0.000 0.750 262 E HN 0.543 nan 8.360 nan 0.000 0.452 263 C N 0.946 119.988 119.300 -0.430 0.000 2.435 263 C HA -0.085 4.375 4.460 0.001 0.000 0.279 263 C C 2.543 177.165 174.990 -0.613 0.000 1.321 263 C CA 0.750 59.154 59.018 -1.023 0.000 1.752 263 C CB -0.661 26.364 27.740 -1.191 0.000 1.959 263 C HN 0.415 nan 8.230 nan 0.000 0.500 264 Q N -0.882 118.636 119.800 -0.470 0.000 2.079 264 Q HA -0.206 4.134 4.340 0.001 0.000 0.200 264 Q C 2.243 178.184 176.000 -0.099 0.000 0.974 264 Q CA 1.720 57.260 55.803 -0.438 0.000 0.840 264 Q CB -0.521 27.852 28.738 -0.608 0.000 0.898 264 Q HN 0.808 nan 8.270 nan 0.000 0.430 265 H N 0.578 119.586 119.070 -0.105 0.000 2.353 265 H HA -0.148 4.409 4.556 0.001 0.000 0.300 265 H C 2.104 177.487 175.328 0.092 0.000 1.090 265 H CA 1.372 57.443 56.048 0.039 0.000 1.327 265 H CB 0.120 29.956 29.762 0.124 0.000 1.383 265 H HN 0.193 nan 8.280 nan 0.000 0.508 266 L N 1.148 122.391 121.223 0.034 0.000 2.056 266 L HA -0.094 4.246 4.340 0.001 0.000 0.207 266 L C 2.495 179.296 176.870 -0.115 0.000 1.078 266 L CA 1.233 55.980 54.840 -0.156 0.000 0.749 266 L CB -0.814 40.892 42.059 -0.588 0.000 0.901 266 L HN 0.271 nan 8.230 nan 0.000 0.433 267 I N -0.716 119.750 120.570 -0.174 0.000 2.226 267 I HA -0.292 3.879 4.170 0.001 0.000 0.245 267 I C 2.530 178.609 176.117 -0.063 0.000 1.100 267 I CA 1.174 62.396 61.300 -0.130 0.000 1.374 267 I CB -0.347 37.645 38.000 -0.013 0.000 1.057 267 I HN 0.243 nan 8.210 nan 0.000 0.413 268 R N -0.597 119.907 120.500 0.006 0.000 2.148 268 R HA -0.186 4.154 4.340 0.001 0.000 0.223 268 R C 2.061 178.409 176.300 0.079 0.000 1.088 268 R CA 1.165 57.282 56.100 0.028 0.000 0.985 268 R CB -0.360 29.965 30.300 0.042 0.000 0.880 268 R HN 0.454 nan 8.270 nan 0.000 0.451 269 W N 1.061 122.258 121.300 -0.172 0.000 2.407 269 W HA -0.105 4.555 4.660 0.001 0.000 0.305 269 W C 1.859 178.356 176.519 -0.037 0.000 1.196 269 W CA -0.124 57.147 57.345 -0.122 0.000 1.311 269 W CB -0.880 28.490 29.460 -0.150 0.000 1.135 269 W HN -0.051 nan 8.180 nan 0.000 0.514 270 C N 0.542 119.856 119.300 0.024 0.000 2.409 270 C HA -0.113 4.348 4.460 0.001 0.000 0.284 270 C C 2.100 177.062 174.990 -0.048 0.000 1.354 270 C CA 0.760 59.729 59.018 -0.081 0.000 1.787 270 C CB -1.568 26.115 27.740 -0.095 0.000 1.900 270 C HN 0.112 nan 8.230 nan 0.000 0.520 271 L N 0.391 121.577 121.223 -0.062 0.000 3.062 271 L HA 0.319 4.660 4.340 0.001 0.000 0.255 271 L C 0.862 177.908 176.870 0.292 0.000 1.274 271 L CA -0.367 54.394 54.840 -0.131 0.000 1.047 271 L CB -0.442 41.312 42.059 -0.509 0.000 1.402 271 L HN 0.093 nan 8.230 nan 0.000 0.550 272 A N 0.175 123.182 122.820 0.312 0.000 2.492 272 A HA 0.231 4.551 4.320 0.001 0.000 0.254 272 A C 1.352 179.150 177.584 0.356 0.000 1.091 272 A CA -0.196 52.025 52.037 0.306 0.000 0.768 272 A CB 0.377 19.546 19.000 0.282 0.000 1.028 272 A HN 0.446 nan 8.150 nan 0.000 0.498 273 L N 2.074 123.468 121.223 0.286 0.000 2.043 273 L HA -0.151 4.189 4.340 0.001 0.000 0.212 273 L C 1.349 178.295 176.870 0.126 0.000 1.075 273 L CA 1.216 56.167 54.840 0.186 0.000 0.752 273 L CB -0.308 41.823 42.059 0.121 0.000 0.891 273 L HN 0.667 nan 8.230 nan 0.000 0.432 274 R N 0.421 121.004 120.500 0.139 0.000 2.242 274 R HA 0.087 4.427 4.340 0.001 0.000 0.334 274 R C -1.561 174.819 176.300 0.132 0.000 1.071 274 R CA -1.512 54.659 56.100 0.118 0.000 0.922 274 R CB 0.445 30.810 30.300 0.108 0.000 1.023 274 R HN -0.016 nan 8.270 nan 0.000 0.458 275 P HA -0.233 nan 4.420 nan 0.000 0.217 275 P C 1.208 178.567 177.300 0.099 0.000 1.151 275 P CA 1.472 64.645 63.100 0.122 0.000 0.849 275 P CB 0.204 31.980 31.700 0.127 0.000 0.787 276 S N -2.165 113.584 115.700 0.081 0.000 2.561 276 S HA -0.050 4.420 4.470 0.001 0.000 0.225 276 S C 1.269 175.935 174.600 0.109 0.000 0.977 276 S CA 0.710 58.950 58.200 0.066 0.000 0.926 276 S CB -0.838 62.387 63.200 0.042 0.000 0.769 276 S HN 0.035 nan 8.310 nan 0.000 0.533 277 D N 1.236 121.725 120.400 0.147 0.000 2.339 277 D HA 0.210 4.851 4.640 0.001 0.000 0.217 277 D C 0.522 177.008 176.300 0.310 0.000 1.050 277 D CA 0.126 54.263 54.000 0.227 0.000 0.856 277 D CB 0.167 41.091 40.800 0.207 0.000 0.922 277 D HN 0.454 nan 8.370 nan 0.000 0.518 278 R N 1.275 121.865 120.500 0.151 0.000 2.500 278 R HA 0.324 4.664 4.340 0.001 0.000 0.275 278 R C -2.175 173.975 176.300 -0.250 0.000 1.051 278 R CA -1.332 54.749 56.100 -0.031 0.000 1.088 278 R CB 0.711 31.012 30.300 0.001 0.000 1.063 278 R HN -0.013 nan 8.270 nan 0.000 0.511 279 P HA 0.046 nan 4.420 nan 0.000 0.276 279 P C -0.513 176.506 177.300 -0.468 0.000 1.244 279 P CA -0.384 62.211 63.100 -0.841 0.000 0.801 279 P CB 0.863 31.627 31.700 -1.561 0.000 1.006 280 T N -1.733 112.618 114.554 -0.337 0.000 2.770 280 T HA 0.230 4.581 4.350 0.001 0.000 0.281 280 T C 1.099 175.617 174.700 -0.303 0.000 0.981 280 T CA -0.184 61.736 62.100 -0.300 0.000 0.955 280 T CB -0.132 68.666 68.868 -0.116 0.000 1.060 280 T HN 0.097 nan 8.240 nan 0.000 0.531 281 F N 0.124 120.020 119.950 -0.090 0.000 2.259 281 F HA 0.120 4.647 4.527 0.001 0.000 0.298 281 F C 2.633 178.363 175.800 -0.116 0.000 1.088 281 F CA 1.016 58.935 58.000 -0.135 0.000 1.358 281 F CB -0.716 38.188 39.000 -0.160 0.000 1.040 281 F HN 0.829 nan 8.300 nan 0.000 0.505 282 E N 0.689 120.948 120.200 0.099 0.000 2.047 282 E HA -0.215 4.135 4.350 0.001 0.000 0.191 282 E C 1.979 178.633 176.600 0.090 0.000 0.987 282 E CA 1.545 57.992 56.400 0.079 0.000 0.799 282 E CB -0.173 29.575 29.700 0.080 0.000 0.752 282 E HN 0.458 nan 8.360 nan 0.000 0.449 283 E N 0.339 120.571 120.200 0.055 0.000 2.085 283 E HA -0.201 4.150 4.350 0.001 0.000 0.194 283 E C 2.222 178.892 176.600 0.117 0.000 0.994 283 E CA 1.372 57.828 56.400 0.093 0.000 0.801 283 E CB -0.128 29.544 29.700 -0.048 0.000 0.743 283 E HN 0.438 nan 8.360 nan 0.000 0.453 284 I N 0.885 121.459 120.570 0.005 0.000 2.286 284 I HA -0.286 3.884 4.170 0.001 0.000 0.248 284 I C 2.285 178.549 176.117 0.244 0.000 1.115 284 I CA 1.235 62.595 61.300 0.099 0.000 1.392 284 I CB -0.206 37.823 38.000 0.048 0.000 1.065 284 I HN 0.124 nan 8.210 nan 0.000 0.418 285 Q N 0.109 120.002 119.800 0.155 0.000 2.389 285 Q HA -0.023 4.318 4.340 0.001 0.000 0.204 285 Q C 1.363 177.582 176.000 0.366 0.000 0.944 285 Q CA 0.576 56.498 55.803 0.199 0.000 0.908 285 Q CB 0.092 28.736 28.738 -0.157 0.000 1.002 285 Q HN 0.490 nan 8.270 nan 0.000 0.493 286 N N 0.123 119.004 118.700 0.303 0.000 2.353 286 N HA -0.044 4.696 4.740 0.001 0.000 0.185 286 N C -0.138 175.565 175.510 0.322 0.000 1.098 286 N CA 0.185 53.405 53.050 0.283 0.000 0.872 286 N CB 0.107 38.725 38.487 0.218 0.000 0.970 286 N HN 0.306 nan 8.380 nan 0.000 0.467 287 H N 2.013 121.278 119.070 0.325 0.000 3.001 287 H HA 0.025 4.581 4.556 0.001 0.000 0.334 287 H C -1.276 174.237 175.328 0.307 0.000 1.034 287 H CA -0.757 55.511 56.048 0.368 0.000 1.420 287 H CB 1.158 31.203 29.762 0.472 0.000 1.405 287 H HN -0.076 nan 8.280 nan 0.000 0.593 288 P HA -0.253 nan 4.420 nan 0.000 0.217 288 P C 1.046 178.523 177.300 0.295 0.000 1.162 288 P CA 1.679 64.822 63.100 0.072 0.000 0.901 288 P CB -0.191 31.461 31.700 -0.080 0.000 0.793 289 W N -0.493 121.034 121.300 0.378 0.000 2.359 289 W HA -0.109 4.551 4.660 0.000 0.000 0.275 289 W C 1.643 178.310 176.519 0.247 0.000 1.217 289 W CA 1.466 58.995 57.345 0.307 0.000 1.196 289 W CB -0.598 29.063 29.460 0.336 0.000 1.129 289 W HN -0.105 nan 8.180 nan 0.000 0.566 290 M N 0.712 120.532 119.600 0.366 0.000 2.453 290 M HA 0.078 4.558 4.480 0.001 0.000 0.239 290 M C 0.207 176.523 176.300 0.026 0.000 1.151 290 M CA 0.371 55.804 55.300 0.222 0.000 0.989 290 M CB -0.358 32.590 32.600 0.580 0.000 1.548 290 M HN -0.262 nan 8.290 nan 0.000 0.479 291 Q N 1.177 120.965 119.800 -0.021 0.000 2.306 291 Q HA 0.153 4.493 4.340 0.001 0.000 0.241 291 Q C -0.184 175.696 176.000 -0.200 0.000 0.948 291 Q CA 0.417 56.164 55.803 -0.093 0.000 0.886 291 Q CB 0.521 29.243 28.738 -0.025 0.000 1.227 291 Q HN 0.388 nan 8.270 nan 0.000 0.457 292 D N -1.360 118.907 120.400 -0.222 0.000 2.699 292 D HA -0.178 4.462 4.640 0.001 0.000 0.239 292 D C -0.155 175.973 176.300 -0.288 0.000 1.136 292 D CA 0.339 54.206 54.000 -0.222 0.000 0.668 292 D CB -1.420 39.289 40.800 -0.152 0.000 1.060 292 D HN 0.241 nan 8.370 nan 0.000 0.429 293 V N 0.044 119.699 119.914 -0.430 0.000 3.096 293 V HA 0.183 4.303 4.120 0.001 0.000 0.306 293 V C 0.627 176.527 176.094 -0.322 0.000 1.088 293 V CA -0.210 61.817 62.300 -0.455 0.000 1.129 293 V CB 0.832 32.179 31.823 -0.794 0.000 1.014 293 V HN 0.297 nan 8.190 nan 0.000 0.486 294 L N 5.652 126.736 121.223 -0.231 0.000 2.375 294 L HA 0.406 4.746 4.340 0.001 0.000 0.271 294 L C 0.006 176.799 176.870 -0.128 0.000 1.107 294 L CA -0.416 54.337 54.840 -0.144 0.000 0.806 294 L CB 1.073 43.082 42.059 -0.082 0.000 1.146 294 L HN 0.512 nan 8.230 nan 0.000 0.447 295 L N 3.064 124.232 121.223 -0.091 0.000 2.436 295 L HA 0.170 4.510 4.340 0.001 0.000 0.265 295 L C -1.383 175.475 176.870 -0.019 0.000 1.168 295 L CA -1.536 53.268 54.840 -0.060 0.000 0.815 295 L CB 0.203 42.231 42.059 -0.051 0.000 1.109 295 L HN 0.390 nan 8.230 nan 0.000 0.462 296 P HA -0.277 nan 4.420 nan 0.000 0.216 296 P C 1.332 178.641 177.300 0.014 0.000 1.167 296 P CA 1.199 64.308 63.100 0.015 0.000 0.914 296 P CB 0.179 31.875 31.700 -0.006 0.000 0.793 297 Q N 0.060 119.857 119.800 -0.005 0.000 2.030 297 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 297 Q C 2.109 178.112 176.000 0.005 0.000 0.986 297 Q CA 1.911 57.711 55.803 -0.004 0.000 0.843 297 Q CB -0.987 27.740 28.738 -0.017 0.000 0.904 297 Q HN 0.290 nan 8.270 nan 0.000 0.420 298 E N -1.042 119.157 120.200 -0.002 0.000 2.114 298 E HA -0.223 4.127 4.350 0.001 0.000 0.199 298 E C 1.913 178.534 176.600 0.035 0.000 1.008 298 E CA 1.762 58.163 56.400 0.002 0.000 0.810 298 E CB -0.158 29.533 29.700 -0.015 0.000 0.739 298 E HN 0.457 nan 8.360 nan 0.000 0.456 299 T N 0.677 115.261 114.554 0.051 0.000 2.720 299 T HA -0.191 4.159 4.350 0.001 0.000 0.268 299 T C 1.937 176.723 174.700 0.143 0.000 1.037 299 T CA 1.384 63.545 62.100 0.102 0.000 1.144 299 T CB -0.209 68.719 68.868 0.099 0.000 0.864 299 T HN 0.274 nan 8.240 nan 0.000 0.444 300 A N 1.212 124.094 122.820 0.103 0.000 1.968 300 A HA -0.029 4.291 4.320 0.001 0.000 0.217 300 A C 2.181 179.806 177.584 0.069 0.000 1.169 300 A CA 1.301 53.399 52.037 0.102 0.000 0.638 300 A CB -0.450 18.589 19.000 0.064 0.000 0.812 300 A HN 0.529 nan 8.150 nan 0.000 0.446 301 E N -0.408 119.814 120.200 0.037 0.000 2.110 301 E HA -0.135 4.216 4.350 0.001 0.000 0.193 301 E C 1.706 178.306 176.600 -0.001 0.000 0.988 301 E CA 1.306 57.709 56.400 0.005 0.000 0.804 301 E CB -0.159 29.537 29.700 -0.007 0.000 0.745 301 E HN 0.724 nan 8.360 nan 0.000 0.458 302 I N -0.914 119.661 120.570 0.008 0.000 2.512 302 I HA -0.125 4.045 4.170 0.001 0.000 0.247 302 I C 1.640 177.655 176.117 -0.171 0.000 1.094 302 I CA 0.907 62.153 61.300 -0.090 0.000 1.427 302 I CB 0.054 37.997 38.000 -0.094 0.000 1.149 302 I HN 0.078 nan 8.210 nan 0.000 0.438 303 H N -0.684 118.409 119.070 0.038 0.000 2.639 303 H HA 0.213 4.770 4.556 0.000 0.000 0.267 303 H C 0.934 176.355 175.328 0.154 0.000 0.958 303 H CA 0.295 56.385 56.048 0.071 0.000 1.221 303 H CB 0.603 30.381 29.762 0.027 0.000 1.446 303 H HN 0.028 nan 8.280 nan 0.000 0.512 304 L N 0.803 122.189 121.223 0.273 0.000 2.628 304 L HA 0.066 4.407 4.340 0.001 0.000 0.229 304 L C 0.908 177.939 176.870 0.267 0.000 1.137 304 L CA 0.652 55.668 54.840 0.294 0.000 0.909 304 L CB -1.451 40.764 42.059 0.261 0.000 1.137 304 L HN 0.601 nan 8.230 nan 0.000 0.470 305 H N -0.832 118.287 119.070 0.083 0.000 3.047 305 H HA -0.196 4.360 4.556 0.000 0.000 0.263 305 H C 0.248 175.602 175.328 0.043 0.000 1.168 305 H CA 0.767 56.842 56.048 0.044 0.000 1.152 305 H CB -1.021 28.763 29.762 0.037 0.000 1.278 305 H HN 0.392 nan 8.280 nan 0.000 0.339 306 S N 0.000 115.630 115.700 -0.116 0.000 2.498 306 S HA 0.000 4.470 4.470 0.001 0.000 0.327 306 S CA 0.000 58.112 58.200 -0.147 0.000 1.107 306 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517