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 3bwf_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 EHDEEIIGGQ VFFRQRVSSE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 0.000 177.177 177.300 -0.206 0.000 1.155 33 P CA 0.000 63.054 63.100 -0.076 0.000 0.800 33 P CB 0.000 31.656 31.700 -0.073 0.000 0.726 34 L N -0.085 120.933 121.223 -0.342 0.000 2.062 34 L HA 0.085 4.427 4.340 0.005 0.000 0.202 34 L C 1.491 178.133 176.870 -0.379 0.000 1.079 34 L CA 1.282 55.702 54.840 -0.700 0.000 0.755 34 L CB -0.325 41.423 42.059 -0.518 0.000 0.913 34 L HN 0.618 nan 8.230 nan 0.000 0.445 35 E N -1.003 119.083 120.200 -0.189 0.000 2.736 35 E HA 0.168 4.521 4.350 0.005 0.000 0.208 35 E C 0.887 177.452 176.600 -0.057 0.000 0.996 35 E CA 0.083 56.440 56.400 -0.071 0.000 1.104 35 E CB 0.898 30.562 29.700 -0.060 0.000 1.111 35 E HN 0.111 nan 8.360 nan 0.000 0.455 36 S N 0.783 116.435 115.700 -0.080 0.000 2.441 36 S HA -0.009 4.464 4.470 0.005 0.000 0.224 36 S C 1.738 176.270 174.600 -0.112 0.000 1.043 36 S CA 0.315 58.470 58.200 -0.076 0.000 0.948 36 S CB 0.165 63.323 63.200 -0.069 0.000 0.810 36 S HN 0.293 nan 8.310 nan 0.000 0.504 37 Q N -0.476 119.228 119.800 -0.161 0.000 2.124 37 Q HA -0.079 4.263 4.340 0.005 0.000 0.202 37 Q C -0.425 175.208 176.000 -0.612 0.000 0.977 37 Q CA 1.085 56.662 55.803 -0.376 0.000 0.850 37 Q CB -0.019 28.462 28.738 -0.428 0.000 0.901 37 Q HN 0.528 nan 8.270 nan 0.000 0.429 38 Y N -0.080 120.214 120.300 -0.011 0.000 2.364 38 Y HA 0.265 4.817 4.550 0.005 0.000 0.340 38 Y C -0.136 175.760 175.900 -0.007 0.000 0.975 38 Y CA -0.885 57.220 58.100 0.009 0.000 1.089 38 Y CB 1.374 39.850 38.460 0.027 0.000 1.192 38 Y HN -0.097 nan 8.280 nan 0.000 0.454 39 Q N 3.458 123.332 119.800 0.123 0.000 2.361 39 Q HA 0.374 4.717 4.340 0.005 0.000 0.250 39 Q C -1.103 174.961 176.000 0.106 0.000 1.023 39 Q CA -0.489 55.364 55.803 0.082 0.000 0.915 39 Q CB 0.734 29.503 28.738 0.052 0.000 1.238 39 Q HN 0.620 nan 8.270 nan 0.000 0.451 40 V N 4.140 124.099 119.914 0.075 0.000 2.572 40 V HA 0.294 4.417 4.120 0.005 0.000 0.291 40 V C 0.956 177.098 176.094 0.079 0.000 1.039 40 V CA 0.237 62.574 62.300 0.062 0.000 1.055 40 V CB 0.773 32.573 31.823 -0.039 0.000 0.969 40 V HN 0.881 nan 8.190 nan 0.000 0.482 41 G N 5.367 114.244 108.800 0.128 0.000 2.857 41 G HA2 0.666 4.629 3.960 0.005 0.000 0.217 41 G HA3 0.666 4.629 3.960 0.005 0.000 0.217 41 G C -2.780 172.244 174.900 0.206 0.000 1.357 41 G CA -1.283 43.897 45.100 0.134 0.000 1.033 41 G HN 0.597 nan 8.290 nan 0.000 0.571 42 P HA 0.199 nan 4.420 nan 0.000 0.270 42 P C -0.304 177.102 177.300 0.176 0.000 1.223 42 P CA -0.524 62.675 63.100 0.166 0.000 0.785 42 P CB 0.526 32.281 31.700 0.092 0.000 0.923 43 L N 2.351 123.597 121.223 0.039 0.000 2.477 43 L HA 0.040 4.383 4.340 0.005 0.000 0.272 43 L C 0.834 177.622 176.870 -0.137 0.000 1.157 43 L CA 0.551 55.207 54.840 -0.306 0.000 0.889 43 L CB -0.449 41.398 42.059 -0.353 0.000 1.158 43 L HN 0.324 nan 8.230 nan 0.000 0.473 44 L N 4.934 126.084 121.223 -0.122 0.000 2.270 44 L HA 0.340 4.683 4.340 0.005 0.000 0.210 44 L C 1.085 177.950 176.870 -0.008 0.000 1.104 44 L CA 0.612 55.435 54.840 -0.029 0.000 0.804 44 L CB -0.535 41.523 42.059 -0.000 0.000 0.937 44 L HN 0.904 nan 8.230 nan 0.000 0.450 45 G N -1.159 107.627 108.800 -0.023 0.000 2.321 45 G HA2 0.351 4.314 3.960 0.005 0.000 0.298 45 G HA3 0.351 4.314 3.960 0.005 0.000 0.298 45 G C -1.524 173.440 174.900 0.107 0.000 1.385 45 G CA -0.017 45.123 45.100 0.067 0.000 0.856 45 G HN 0.042 nan 8.290 nan 0.000 0.584 46 S N -1.413 114.330 115.700 0.072 0.000 2.596 46 S HA 1.025 5.498 4.470 0.005 0.000 0.270 46 S C 0.113 174.410 174.600 -0.505 0.000 1.155 46 S CA 0.465 58.554 58.200 -0.185 0.000 0.827 46 S CB 1.824 64.923 63.200 -0.170 0.000 1.130 46 S HN 2.736 nan 8.310 nan 0.000 0.467 47 G N 0.129 108.304 108.800 -1.042 0.000 2.441 47 G HA2 0.476 4.439 3.960 0.005 0.000 0.225 47 G HA3 0.476 4.439 3.960 0.005 0.000 0.225 47 G C 0.639 175.049 174.900 -0.817 0.000 1.200 47 G CA 0.161 44.764 45.100 -0.828 0.000 0.947 47 G HN 1.494 nan 8.290 nan 0.000 0.484 48 G N 0.032 108.520 108.800 -0.521 0.000 2.462 48 G HA2 0.049 4.011 3.960 0.005 0.000 0.220 48 G HA3 0.049 4.011 3.960 0.005 0.000 0.220 48 G C 1.587 176.344 174.900 -0.238 0.000 1.121 48 G CA 1.931 46.867 45.100 -0.272 0.000 0.758 48 G HN 0.883 nan 8.290 nan 0.000 0.559 49 F N 0.157 120.069 119.950 -0.063 0.000 2.661 49 F HA 0.418 4.948 4.527 0.005 0.000 0.298 49 F C 1.390 177.178 175.800 -0.021 0.000 1.137 49 F CA -0.267 57.698 58.000 -0.058 0.000 1.454 49 F CB -0.439 38.525 39.000 -0.061 0.000 1.103 49 F HN 0.421 nan 8.300 nan 0.000 0.577 50 G N 0.138 108.755 108.800 -0.305 0.000 2.443 50 G HA2 0.014 3.976 3.960 0.005 0.000 0.209 50 G HA3 0.014 3.976 3.960 0.005 0.000 0.209 50 G C -0.878 173.954 174.900 -0.114 0.000 1.176 50 G CA -0.414 44.629 45.100 -0.095 0.000 1.074 50 G HN 0.398 nan 8.290 nan 0.000 0.577 51 S N -0.654 115.123 115.700 0.128 0.000 2.561 51 S HA 0.676 5.149 4.470 0.005 0.000 0.303 51 S C -0.359 174.385 174.600 0.240 0.000 1.110 51 S CA -0.410 57.859 58.200 0.115 0.000 1.034 51 S CB 1.969 65.211 63.200 0.071 0.000 1.010 51 S HN 1.184 nan 8.310 nan 0.000 0.482 52 V N 4.048 124.048 119.914 0.142 0.000 2.448 52 V HA 0.507 4.629 4.120 0.005 0.000 0.295 52 V C -1.336 174.728 176.094 -0.050 0.000 1.025 52 V CA -0.605 61.785 62.300 0.149 0.000 0.859 52 V CB 0.811 32.705 31.823 0.118 0.000 0.988 52 V HN 0.832 nan 8.190 nan 0.000 0.431 53 Y N 1.547 121.936 120.300 0.147 0.000 2.487 53 Y HA 0.547 5.099 4.550 0.004 0.000 0.337 53 Y C 0.749 176.700 175.900 0.085 0.000 1.076 53 Y CA -0.450 57.718 58.100 0.114 0.000 1.115 53 Y CB 2.055 40.595 38.460 0.133 0.000 1.235 53 Y HN 0.583 nan 8.280 nan 0.000 0.468 54 S N 0.613 116.450 115.700 0.229 0.000 2.580 54 S HA 0.776 5.249 4.470 0.005 0.000 0.274 54 S C -0.011 174.692 174.600 0.171 0.000 1.329 54 S CA 0.176 58.470 58.200 0.158 0.000 1.036 54 S CB 0.257 63.526 63.200 0.116 0.000 0.919 54 S HN 0.987 nan 8.310 nan 0.000 0.515 55 G N 2.198 111.081 108.800 0.138 0.000 2.608 55 G HA2 0.581 4.544 3.960 0.005 0.000 0.291 55 G HA3 0.581 4.544 3.960 0.005 0.000 0.291 55 G C -1.940 173.052 174.900 0.153 0.000 1.425 55 G CA -0.534 44.655 45.100 0.149 0.000 0.787 55 G HN 0.605 nan 8.290 nan 0.000 0.484 56 I N 0.064 120.744 120.570 0.184 0.000 2.686 56 I HA 0.474 4.647 4.170 0.005 0.000 0.295 56 I C 0.002 176.250 176.117 0.218 0.000 1.114 56 I CA -0.900 60.498 61.300 0.164 0.000 1.038 56 I CB 2.120 40.178 38.000 0.097 0.000 1.238 56 I HN 0.602 nan 8.210 nan 0.000 0.420 57 R N 3.466 124.074 120.500 0.181 0.000 2.267 57 R HA 0.342 4.685 4.340 0.005 0.000 0.319 57 R C 0.645 176.914 176.300 -0.052 0.000 1.067 57 R CA -0.208 55.896 56.100 0.007 0.000 0.936 57 R CB 1.097 31.418 30.300 0.035 0.000 1.006 57 R HN 0.508 nan 8.270 nan 0.000 0.452 58 V N 2.786 122.624 119.914 -0.128 0.000 2.407 58 V HA -0.262 3.861 4.120 0.005 0.000 0.248 58 V C 2.091 178.149 176.094 -0.061 0.000 1.055 58 V CA 2.235 64.488 62.300 -0.077 0.000 1.049 58 V CB -0.448 31.318 31.823 -0.094 0.000 0.662 58 V HN 0.953 nan 8.190 nan 0.000 0.455 59 S N 1.180 116.830 115.700 -0.084 0.000 2.474 59 S HA -0.157 4.316 4.470 0.005 0.000 0.235 59 S C 1.162 175.747 174.600 -0.026 0.000 0.997 59 S CA 1.342 59.510 58.200 -0.054 0.000 0.949 59 S CB -0.260 62.903 63.200 -0.062 0.000 0.766 59 S HN 0.850 nan 8.310 nan 0.000 0.517 60 D N -1.002 119.389 120.400 -0.015 0.000 2.530 60 D HA 0.068 4.710 4.640 0.005 0.000 0.290 60 D C -0.092 176.217 176.300 0.016 0.000 1.398 60 D CA -0.229 53.774 54.000 0.004 0.000 0.848 60 D CB -1.319 39.488 40.800 0.013 0.000 1.279 60 D HN 0.173 nan 8.370 nan 0.000 0.483 61 N N 0.379 119.090 118.700 0.017 0.000 2.708 61 N HA -0.207 4.536 4.740 0.005 0.000 0.251 61 N C -0.175 175.365 175.510 0.049 0.000 1.123 61 N CA 0.436 53.505 53.050 0.032 0.000 0.739 61 N CB -1.500 37.002 38.487 0.026 0.000 1.113 61 N HN 0.377 nan 8.380 nan 0.000 0.561 62 L N 2.198 123.457 121.223 0.060 0.000 2.559 62 L HA 0.141 4.484 4.340 0.005 0.000 0.274 62 L C -1.742 175.185 176.870 0.096 0.000 1.205 62 L CA -0.454 54.431 54.840 0.076 0.000 0.907 62 L CB 0.181 42.294 42.059 0.090 0.000 1.153 62 L HN -0.084 nan 8.230 nan 0.000 0.490 63 P HA 0.097 nan 4.420 nan 0.000 0.264 63 P C -1.206 176.152 177.300 0.097 0.000 1.193 63 P CA 0.059 63.209 63.100 0.084 0.000 0.763 63 P CB 0.656 32.392 31.700 0.061 0.000 0.810 64 V N 0.111 120.091 119.914 0.109 0.000 3.040 64 V HA 0.942 5.065 4.120 0.005 0.000 0.312 64 V C -0.756 175.379 176.094 0.069 0.000 1.115 64 V CA -1.562 60.791 62.300 0.088 0.000 0.998 64 V CB 1.947 33.829 31.823 0.098 0.000 1.042 64 V HN 0.539 nan 8.190 nan 0.000 0.433 65 A N 3.129 125.975 122.820 0.044 0.000 2.337 65 A HA 0.920 5.243 4.320 0.005 0.000 0.329 65 A C -0.612 176.993 177.584 0.036 0.000 1.146 65 A CA -0.753 51.317 52.037 0.056 0.000 0.800 65 A CB 0.871 19.893 19.000 0.038 0.000 1.220 65 A HN 0.933 nan 8.150 nan 0.000 0.472 66 I N 1.949 122.576 120.570 0.094 0.000 2.411 66 I HA 0.345 4.518 4.170 0.005 0.000 0.284 66 I C -0.092 176.127 176.117 0.170 0.000 1.012 66 I CA -0.355 60.984 61.300 0.066 0.000 1.119 66 I CB 1.722 39.767 38.000 0.077 0.000 1.261 66 I HN 0.666 nan 8.210 nan 0.000 0.448 67 K N 5.964 126.404 120.400 0.067 0.000 2.274 67 K HA 0.444 4.766 4.320 0.005 0.000 0.262 67 K C -0.973 175.655 176.600 0.046 0.000 0.961 67 K CA -0.571 55.802 56.287 0.144 0.000 0.833 67 K CB 1.000 33.571 32.500 0.118 0.000 1.102 67 K HN 0.572 nan 8.250 nan 0.000 0.436 68 H N 2.831 122.036 119.070 0.224 0.000 2.481 68 H HA 0.327 4.886 4.556 0.004 0.000 0.333 68 H C -0.882 174.545 175.328 0.164 0.000 1.066 68 H CA -0.751 55.416 56.048 0.198 0.000 1.209 68 H CB 1.693 31.580 29.762 0.207 0.000 1.445 68 H HN 0.211 nan 8.280 nan 0.000 0.488 69 V N 3.534 123.597 119.914 0.247 0.000 2.540 69 V HA 0.133 4.256 4.120 0.005 0.000 0.302 69 V C 0.237 176.449 176.094 0.196 0.000 1.035 69 V CA -0.982 61.426 62.300 0.179 0.000 0.873 69 V CB 2.276 34.170 31.823 0.118 0.000 0.992 69 V HN 0.728 nan 8.190 nan 0.000 0.428 70 E N 2.811 123.098 120.200 0.144 0.000 2.316 70 E HA 0.199 4.552 4.350 0.005 0.000 0.275 70 E C 0.470 177.179 176.600 0.181 0.000 1.029 70 E CA -0.330 56.157 56.400 0.144 0.000 0.871 70 E CB 1.341 31.099 29.700 0.096 0.000 1.022 70 E HN 0.521 nan 8.360 nan 0.000 0.418 71 K N 2.133 122.680 120.400 0.244 0.000 2.074 71 K HA -0.196 4.127 4.320 0.005 0.000 0.209 71 K C 1.010 177.805 176.600 0.324 0.000 1.048 71 K CA 1.363 57.878 56.287 0.380 0.000 0.926 71 K CB 0.055 32.788 32.500 0.389 0.000 0.713 71 K HN 0.445 nan 8.250 nan 0.000 0.444 72 D N 0.366 120.888 120.400 0.202 0.000 2.218 72 D HA -0.116 4.527 4.640 0.005 0.000 0.204 72 D C 1.640 178.016 176.300 0.127 0.000 0.976 72 D CA 1.003 55.099 54.000 0.159 0.000 0.853 72 D CB -0.021 40.840 40.800 0.102 0.000 0.939 72 D HN 0.065 nan 8.370 nan 0.000 0.481 73 R N -0.167 120.390 120.500 0.095 0.000 2.313 73 R HA 0.211 4.553 4.340 0.005 0.000 0.199 73 R C 0.409 176.707 176.300 -0.002 0.000 0.958 73 R CA 0.059 56.181 56.100 0.037 0.000 1.047 73 R CB 0.188 30.494 30.300 0.010 0.000 0.955 73 R HN 0.144 nan 8.270 nan 0.000 0.481 74 I N 0.915 121.489 120.570 0.006 0.000 2.301 74 I HA 0.031 4.204 4.170 0.005 0.000 0.292 74 I C 1.198 177.250 176.117 -0.108 0.000 1.046 74 I CA -0.107 61.069 61.300 -0.206 0.000 1.282 74 I CB 1.704 39.353 38.000 -0.584 0.000 1.409 74 I HN 0.084 nan 8.210 nan 0.000 0.484 75 S N 2.833 118.456 115.700 -0.129 0.000 2.470 75 S HA 0.031 4.504 4.470 0.005 0.000 0.222 75 S C 0.544 175.120 174.600 -0.040 0.000 1.024 75 S CA 0.122 58.321 58.200 -0.002 0.000 0.931 75 S CB 0.059 63.254 63.200 -0.009 0.000 0.791 75 S HN 0.606 nan 8.310 nan 0.000 0.513 76 D N 0.803 121.043 120.400 -0.266 0.000 2.373 76 D HA 0.484 5.127 4.640 0.005 0.000 0.227 76 D C -1.711 174.342 176.300 -0.413 0.000 1.091 76 D CA -0.312 53.560 54.000 -0.213 0.000 0.840 76 D CB 0.593 41.283 40.800 -0.185 0.000 1.060 76 D HN 0.372 nan 8.370 nan 0.000 0.502 77 W N 2.239 123.496 121.300 -0.071 0.000 2.627 77 W HA 0.685 5.347 4.660 0.004 0.000 0.339 77 W C 0.674 177.136 176.519 -0.095 0.000 1.058 77 W CA -0.698 56.591 57.345 -0.093 0.000 1.223 77 W CB 2.113 31.539 29.460 -0.057 0.000 1.389 77 W HN 0.380 nan 8.180 nan 0.000 0.541 78 G N -0.167 108.701 108.800 0.114 0.000 3.211 78 G HA2 0.768 4.731 3.960 0.005 0.000 0.262 78 G HA3 0.768 4.731 3.960 0.005 0.000 0.262 78 G C -1.552 173.372 174.900 0.039 0.000 1.352 78 G CA -0.406 44.712 45.100 0.029 0.000 1.004 78 G HN 0.561 nan 8.290 nan 0.000 0.559 79 E N -0.857 119.339 120.200 -0.008 0.000 2.343 79 E HA 0.628 4.981 4.350 0.005 0.000 0.278 79 E C -1.149 175.435 176.600 -0.026 0.000 0.910 79 E CA -0.801 55.598 56.400 -0.002 0.000 0.757 79 E CB 1.353 31.064 29.700 0.018 0.000 1.218 79 E HN 0.631 nan 8.360 nan 0.000 0.435 80 L N 2.182 123.396 121.223 -0.015 0.000 2.399 80 L HA 0.379 4.722 4.340 0.005 0.000 0.266 80 L C -1.359 175.520 176.870 0.016 0.000 1.114 80 L CA -1.822 53.014 54.840 -0.007 0.000 0.804 80 L CB 1.545 43.621 42.059 0.027 0.000 1.146 80 L HN 0.530 nan 8.230 nan 0.000 0.451 81 P HA -0.209 nan 4.420 nan 0.000 0.216 81 P C 0.734 178.048 177.300 0.024 0.000 1.154 81 P CA 1.560 64.668 63.100 0.012 0.000 0.865 81 P CB -0.152 31.553 31.700 0.008 0.000 0.789 82 N N -1.268 117.455 118.700 0.038 0.000 2.585 82 N HA 0.040 4.783 4.740 0.005 0.000 0.188 82 N C 0.701 176.241 175.510 0.051 0.000 1.102 82 N CA 1.039 54.116 53.050 0.046 0.000 0.920 82 N CB -1.061 37.463 38.487 0.061 0.000 0.963 82 N HN 0.178 nan 8.380 nan 0.000 0.447 83 G N -0.872 107.958 108.800 0.050 0.000 2.799 83 G HA2 -0.115 3.848 3.960 0.005 0.000 0.271 83 G HA3 -0.115 3.848 3.960 0.005 0.000 0.271 83 G C -0.699 174.246 174.900 0.075 0.000 1.067 83 G CA 0.018 45.147 45.100 0.049 0.000 1.251 83 G HN 0.399 nan 8.290 nan 0.000 0.560 84 T N 1.034 115.643 114.554 0.092 0.000 3.071 84 T HA 0.429 4.782 4.350 0.005 0.000 0.311 84 T C 0.132 174.905 174.700 0.123 0.000 1.042 84 T CA -0.872 61.314 62.100 0.143 0.000 1.028 84 T CB 1.695 70.710 68.868 0.246 0.000 1.068 84 T HN 0.600 nan 8.240 nan 0.000 0.451 85 R N 2.963 123.546 120.500 0.139 0.000 2.309 85 R HA 0.450 4.793 4.340 0.005 0.000 0.331 85 R C 0.112 176.568 176.300 0.261 0.000 1.116 85 R CA -0.244 55.941 56.100 0.143 0.000 0.970 85 R CB -0.311 30.006 30.300 0.027 0.000 1.024 85 R HN 0.568 nan 8.270 nan 0.000 0.472 86 V N 2.222 122.185 119.914 0.082 0.000 2.881 86 V HA 0.669 4.792 4.120 0.005 0.000 0.316 86 V C -2.447 173.467 176.094 -0.299 0.000 1.070 86 V CA -3.122 59.003 62.300 -0.291 0.000 0.976 86 V CB 1.624 33.057 31.823 -0.651 0.000 1.038 86 V HN 0.531 nan 8.190 nan 0.000 0.446 87 P HA 0.152 nan 4.420 nan 0.000 0.269 87 P C 0.578 177.574 177.300 -0.507 0.000 1.215 87 P CA -0.248 62.350 63.100 -0.837 0.000 0.780 87 P CB 0.389 31.533 31.700 -0.926 0.000 0.898 88 M N 2.219 121.577 119.600 -0.403 0.000 2.144 88 M HA -0.208 4.274 4.480 0.005 0.000 0.260 88 M C 1.815 177.957 176.300 -0.263 0.000 1.067 88 M CA 1.808 56.953 55.300 -0.257 0.000 1.095 88 M CB -1.230 31.260 32.600 -0.184 0.000 1.365 88 M HN 0.513 nan 8.290 nan 0.000 0.406 89 E N -1.036 118.989 120.200 -0.291 0.000 2.118 89 E HA -0.184 4.169 4.350 0.005 0.000 0.195 89 E C 1.736 178.167 176.600 -0.282 0.000 0.992 89 E CA 1.755 58.019 56.400 -0.228 0.000 0.804 89 E CB -0.085 29.500 29.700 -0.192 0.000 0.741 89 E HN 0.400 nan 8.360 nan 0.000 0.458 90 V N 0.319 119.999 119.914 -0.390 0.000 2.295 90 V HA -0.253 3.870 4.120 0.005 0.000 0.246 90 V C 2.422 178.291 176.094 -0.376 0.000 1.049 90 V CA 1.512 63.533 62.300 -0.465 0.000 1.024 90 V CB -0.308 31.037 31.823 -0.796 0.000 0.648 90 V HN 0.227 nan 8.190 nan 0.000 0.447 91 V N 0.027 119.743 119.914 -0.331 0.000 2.255 91 V HA -0.300 3.823 4.120 0.005 0.000 0.247 91 V C 2.317 178.286 176.094 -0.209 0.000 1.051 91 V CA 2.293 64.454 62.300 -0.233 0.000 1.018 91 V CB -0.621 31.095 31.823 -0.179 0.000 0.641 91 V HN 0.453 nan 8.190 nan 0.000 0.445 92 L N -0.946 120.145 121.223 -0.219 0.000 2.046 92 L HA -0.188 4.154 4.340 0.005 0.000 0.208 92 L C 2.429 179.065 176.870 -0.390 0.000 1.077 92 L CA 1.475 56.169 54.840 -0.244 0.000 0.747 92 L CB -0.607 41.340 42.059 -0.187 0.000 0.896 92 L HN 0.297 nan 8.230 nan 0.000 0.432 93 L N -0.314 120.659 121.223 -0.415 0.000 2.093 93 L HA -0.188 4.154 4.340 0.005 0.000 0.208 93 L C 2.630 179.340 176.870 -0.268 0.000 1.085 93 L CA 1.267 55.847 54.840 -0.433 0.000 0.755 93 L CB -0.375 41.496 42.059 -0.312 0.000 0.904 93 L HN 0.184 nan 8.230 nan 0.000 0.435 94 K N 0.113 120.387 120.400 -0.210 0.000 2.097 94 K HA -0.194 4.129 4.320 0.005 0.000 0.206 94 K C 2.085 178.614 176.600 -0.119 0.000 1.049 94 K CA 1.313 57.519 56.287 -0.134 0.000 0.933 94 K CB -0.031 32.400 32.500 -0.114 0.000 0.717 94 K HN 0.248 nan 8.250 nan 0.000 0.442 95 K N 0.411 120.723 120.400 -0.146 0.000 2.148 95 K HA -0.082 4.241 4.320 0.005 0.000 0.204 95 K C 1.792 178.323 176.600 -0.114 0.000 1.050 95 K CA 1.370 57.585 56.287 -0.121 0.000 0.942 95 K CB 0.173 32.600 32.500 -0.121 0.000 0.724 95 K HN 0.123 nan 8.250 nan 0.000 0.446 96 V N -2.811 117.019 119.914 -0.140 0.000 3.621 96 V HA 0.158 4.281 4.120 0.005 0.000 0.285 96 V C 0.947 177.091 176.094 0.084 0.000 1.346 96 V CA 0.326 62.619 62.300 -0.012 0.000 1.104 96 V CB 0.829 32.611 31.823 -0.067 0.000 0.913 96 V HN -0.020 nan 8.190 nan 0.000 0.432 97 S N 0.574 116.263 115.700 -0.019 0.000 2.556 97 S HA 0.266 4.739 4.470 0.005 0.000 0.216 97 S C 0.921 175.516 174.600 -0.008 0.000 0.970 97 S CA 0.035 58.225 58.200 -0.016 0.000 0.912 97 S CB 0.016 63.189 63.200 -0.045 0.000 0.790 97 S HN 0.608 nan 8.310 nan 0.000 0.504 98 S N 1.875 117.578 115.700 0.005 0.000 2.565 98 S HA 0.601 5.074 4.470 0.005 0.000 0.274 98 S C 0.809 175.394 174.600 -0.025 0.000 1.309 98 S CA -0.100 58.086 58.200 -0.023 0.000 1.043 98 S CB 0.858 64.045 63.200 -0.020 0.000 0.939 98 S HN 0.692 nan 8.310 nan 0.000 0.504 99 G N 1.790 110.511 108.800 -0.130 0.000 2.888 99 G HA2 -0.221 3.742 3.960 0.005 0.000 0.441 99 G HA3 -0.221 3.742 3.960 0.005 0.000 0.441 99 G C -0.560 174.221 174.900 -0.199 0.000 1.461 99 G CA -0.831 44.135 45.100 -0.224 0.000 0.897 99 G HN 0.569 nan 8.290 nan 0.000 0.547 100 F N 1.392 121.316 119.950 -0.042 0.000 2.418 100 F HA 0.576 5.106 4.527 0.004 0.000 0.341 100 F C 1.272 176.975 175.800 -0.162 0.000 1.120 100 F CA 0.681 58.634 58.000 -0.077 0.000 1.232 100 F CB 1.724 40.694 39.000 -0.049 0.000 1.175 100 F HN 1.039 nan 8.300 nan 0.000 0.569 101 S N 0.403 116.110 115.700 0.010 0.000 2.655 101 S HA 0.451 4.924 4.470 0.005 0.000 0.266 101 S C -0.117 174.401 174.600 -0.136 0.000 1.149 101 S CA -0.504 57.567 58.200 -0.215 0.000 0.818 101 S CB 1.006 63.780 63.200 -0.710 0.000 1.130 101 S HN 0.827 nan 8.310 nan 0.000 0.476 102 G N 0.114 108.820 108.800 -0.157 0.000 3.379 102 G HA2 0.460 4.423 3.960 0.005 0.000 0.253 102 G HA3 0.460 4.423 3.960 0.005 0.000 0.253 102 G C -0.226 174.629 174.900 -0.075 0.000 1.262 102 G CA -0.019 45.014 45.100 -0.110 0.000 0.959 102 G HN 0.788 nan 8.290 nan 0.000 0.524 103 V N 1.779 121.663 119.914 -0.051 0.000 2.435 103 V HA 0.291 4.413 4.120 0.005 0.000 0.290 103 V C 0.243 176.361 176.094 0.041 0.000 1.030 103 V CA -1.353 60.981 62.300 0.056 0.000 0.881 103 V CB 1.898 33.803 31.823 0.138 0.000 0.983 103 V HN 0.075 nan 8.190 nan 0.000 0.445 104 I N 4.433 125.044 120.570 0.069 0.000 2.668 104 I HA 0.098 4.271 4.170 0.005 0.000 0.285 104 I C 0.892 177.034 176.117 0.041 0.000 1.168 104 I CA 0.602 61.931 61.300 0.047 0.000 1.424 104 I CB -0.119 37.907 38.000 0.043 0.000 1.377 104 I HN 0.619 nan 8.210 nan 0.000 0.560 105 R N 4.891 125.406 120.500 0.026 0.000 2.357 105 R HA 0.338 4.681 4.340 0.005 0.000 0.296 105 R C -0.393 175.912 176.300 0.007 0.000 1.052 105 R CA -1.012 55.093 56.100 0.009 0.000 0.988 105 R CB 0.947 31.261 30.300 0.024 0.000 1.025 105 R HN 0.329 nan 8.270 nan 0.000 0.469 106 L N 4.355 125.568 121.223 -0.017 0.000 2.433 106 L HA 0.056 4.398 4.340 0.005 0.000 0.275 106 L C 0.378 177.263 176.870 0.025 0.000 1.128 106 L CA 0.671 55.509 54.840 -0.002 0.000 0.875 106 L CB 0.421 42.461 42.059 -0.031 0.000 1.171 106 L HN 0.722 nan 8.230 nan 0.000 0.463 107 L N 3.050 124.297 121.223 0.041 0.000 2.307 107 L HA 0.307 4.650 4.340 0.005 0.000 0.211 107 L C 0.171 177.076 176.870 0.059 0.000 1.099 107 L CA 0.283 55.159 54.840 0.060 0.000 0.816 107 L CB -0.087 42.025 42.059 0.089 0.000 0.952 107 L HN 0.650 nan 8.230 nan 0.000 0.455 108 D N -1.844 118.582 120.400 0.044 0.000 2.755 108 D HA 0.270 4.913 4.640 0.005 0.000 0.277 108 D C -2.088 174.199 176.300 -0.022 0.000 1.261 108 D CA -0.348 53.620 54.000 -0.052 0.000 0.759 108 D CB 1.659 42.398 40.800 -0.101 0.000 1.279 108 D HN -0.021 nan 8.370 nan 0.000 0.420 109 W N 1.068 122.110 121.300 -0.430 0.000 3.248 109 W HA 0.702 5.364 4.660 0.005 0.000 0.311 109 W C -2.150 174.038 176.519 -0.552 0.000 1.258 109 W CA -0.994 56.161 57.345 -0.317 0.000 1.191 109 W CB 0.123 29.515 29.460 -0.113 0.000 1.389 109 W HN 0.282 nan 8.180 nan 0.000 0.561 110 F N 1.451 121.502 119.950 0.168 0.000 2.578 110 F HA 0.352 4.881 4.527 0.004 0.000 0.311 110 F C 0.015 175.949 175.800 0.223 0.000 1.094 110 F CA -1.003 56.988 58.000 -0.015 0.000 0.923 110 F CB 2.520 41.500 39.000 -0.034 0.000 1.230 110 F HN 0.374 nan 8.300 nan 0.000 0.450 111 E N 3.184 123.530 120.200 0.243 0.000 2.175 111 E HA 0.543 4.896 4.350 0.005 0.000 0.278 111 E C -0.739 175.826 176.600 -0.058 0.000 0.969 111 E CA -0.521 55.851 56.400 -0.047 0.000 0.796 111 E CB 1.111 30.797 29.700 -0.023 0.000 1.104 111 E HN 0.630 nan 8.360 nan 0.000 0.395 112 R N 3.402 123.814 120.500 -0.146 0.000 2.875 112 R HA 0.299 4.642 4.340 0.005 0.000 0.251 112 R C -1.804 174.434 176.300 -0.104 0.000 1.123 112 R CA -1.898 54.159 56.100 -0.072 0.000 1.064 112 R CB 0.604 30.897 30.300 -0.012 0.000 1.205 112 R HN 0.373 nan 8.270 nan 0.000 0.503 113 P HA -0.146 nan 4.420 nan 0.000 0.215 113 P C -0.087 177.196 177.300 -0.028 0.000 1.153 113 P CA 1.498 64.576 63.100 -0.036 0.000 0.853 113 P CB 0.277 31.968 31.700 -0.015 0.000 0.788 114 D N -2.186 118.209 120.400 -0.010 0.000 2.469 114 D HA 0.121 4.764 4.640 0.005 0.000 0.213 114 D C 0.413 176.747 176.300 0.058 0.000 1.135 114 D CA 0.407 54.424 54.000 0.029 0.000 0.834 114 D CB 0.674 41.497 40.800 0.038 0.000 1.009 114 D HN 0.223 nan 8.370 nan 0.000 0.507 115 S N -0.801 114.906 115.700 0.011 0.000 2.596 115 S HA 0.654 5.127 4.470 0.005 0.000 0.270 115 S C -1.141 173.434 174.600 -0.042 0.000 1.155 115 S CA -0.839 57.411 58.200 0.082 0.000 0.827 115 S CB 1.628 64.920 63.200 0.154 0.000 1.130 115 S HN -0.112 nan 8.310 nan 0.000 0.467 116 F N 0.251 120.307 119.950 0.176 0.000 2.507 116 F HA 0.760 5.289 4.527 0.003 0.000 0.327 116 F C -0.396 175.482 175.800 0.130 0.000 1.068 116 F CA -0.714 57.402 58.000 0.192 0.000 0.965 116 F CB 2.355 41.450 39.000 0.158 0.000 1.192 116 F HN 0.496 nan 8.300 nan 0.000 0.476 117 V N 3.978 124.103 119.914 0.351 0.000 2.577 117 V HA 0.450 4.573 4.120 0.005 0.000 0.303 117 V C -1.019 175.204 176.094 0.215 0.000 1.042 117 V CA -0.686 61.678 62.300 0.107 0.000 0.872 117 V CB 1.713 33.525 31.823 -0.019 0.000 0.998 117 V HN 0.397 nan 8.190 nan 0.000 0.423 118 L N 5.663 126.941 121.223 0.092 0.000 2.329 118 L HA 0.603 4.945 4.340 0.005 0.000 0.279 118 L C -0.371 176.504 176.870 0.008 0.000 1.014 118 L CA -0.317 54.578 54.840 0.092 0.000 0.814 118 L CB 1.789 43.880 42.059 0.052 0.000 1.257 118 L HN 0.399 nan 8.230 nan 0.000 0.424 119 I N 5.082 125.641 120.570 -0.018 0.000 2.355 119 I HA 0.465 4.638 4.170 0.005 0.000 0.288 119 I C -0.318 175.776 176.117 -0.037 0.000 0.999 119 I CA -0.366 60.861 61.300 -0.121 0.000 1.163 119 I CB 1.147 38.962 38.000 -0.309 0.000 1.316 119 I HN 0.408 nan 8.210 nan 0.000 0.454 120 L N 4.880 126.090 121.223 -0.021 0.000 2.354 120 L HA 0.468 4.811 4.340 0.005 0.000 0.264 120 L C 0.510 177.395 176.870 0.025 0.000 1.008 120 L CA -0.843 54.003 54.840 0.010 0.000 0.819 120 L CB 1.866 43.933 42.059 0.012 0.000 1.339 120 L HN 0.470 nan 8.230 nan 0.000 0.420 121 E N 1.215 121.436 120.200 0.035 0.000 2.438 121 E HA 0.128 4.481 4.350 0.005 0.000 0.261 121 E C -0.379 176.241 176.600 0.033 0.000 1.103 121 E CA 0.143 56.568 56.400 0.042 0.000 0.959 121 E CB 0.644 30.368 29.700 0.040 0.000 0.958 121 E HN 0.298 nan 8.360 nan 0.000 0.447 122 R N 2.655 123.177 120.500 0.037 0.000 2.539 122 R HA 0.270 4.612 4.340 0.005 0.000 0.295 122 R C -2.740 173.574 176.300 0.024 0.000 1.138 122 R CA -1.830 54.288 56.100 0.029 0.000 0.936 122 R CB 0.929 31.254 30.300 0.042 0.000 1.182 122 R HN 0.240 nan 8.270 nan 0.000 0.459 123 P HA 0.039 nan 4.420 nan 0.000 0.269 123 P C -1.272 176.037 177.300 0.016 0.000 1.217 123 P CA -0.048 63.055 63.100 0.006 0.000 0.783 123 P CB 0.639 32.332 31.700 -0.012 0.000 0.898 124 E N 1.230 121.442 120.200 0.019 0.000 2.313 124 E HA 0.262 4.615 4.350 0.005 0.000 0.280 124 E C -2.608 174.009 176.600 0.027 0.000 0.898 124 E CA -1.805 54.611 56.400 0.027 0.000 0.803 124 E CB 1.286 31.004 29.700 0.030 0.000 1.286 124 E HN 0.324 nan 8.360 nan 0.000 0.401 125 P HA 0.226 nan 4.420 nan 0.000 0.277 125 P C -1.032 176.292 177.300 0.039 0.000 1.240 125 P CA -0.506 62.619 63.100 0.041 0.000 0.798 125 P CB 1.399 33.130 31.700 0.051 0.000 0.979 126 V N 1.634 121.571 119.914 0.037 0.000 2.789 126 V HA 0.460 4.583 4.120 0.005 0.000 0.311 126 V C -1.080 175.038 176.094 0.041 0.000 1.073 126 V CA -0.484 61.830 62.300 0.023 0.000 0.921 126 V CB 1.975 33.802 31.823 0.008 0.000 1.009 126 V HN 0.733 nan 8.190 nan 0.000 0.426 127 Q N 3.018 122.841 119.800 0.038 0.000 2.289 127 Q HA 0.413 4.756 4.340 0.005 0.000 0.270 127 Q C -1.290 174.731 176.000 0.036 0.000 1.038 127 Q CA -0.743 55.105 55.803 0.074 0.000 0.812 127 Q CB 2.106 30.943 28.738 0.166 0.000 1.300 127 Q HN 1.015 nan 8.270 nan 0.000 0.427 128 D N 1.705 122.137 120.400 0.053 0.000 2.368 128 D HA -0.025 4.618 4.640 0.005 0.000 0.240 128 D C 0.780 177.136 176.300 0.092 0.000 1.169 128 D CA -0.469 53.554 54.000 0.039 0.000 0.906 128 D CB 0.842 41.672 40.800 0.051 0.000 1.187 128 D HN 0.477 nan 8.370 nan 0.000 0.435 129 L N 1.852 123.106 121.223 0.051 0.000 2.156 129 L HA 0.044 4.387 4.340 0.005 0.000 0.208 129 L C 1.658 178.663 176.870 0.224 0.000 1.095 129 L CA 1.299 56.199 54.840 0.101 0.000 0.770 129 L CB -0.859 41.203 42.059 0.005 0.000 0.914 129 L HN 0.698 nan 8.230 nan 0.000 0.439 130 F N 0.357 120.363 119.950 0.093 0.000 2.075 130 F HA -0.264 4.266 4.527 0.006 0.000 0.297 130 F C 2.280 178.153 175.800 0.121 0.000 1.113 130 F CA 2.103 60.166 58.000 0.105 0.000 1.218 130 F CB -0.328 38.712 39.000 0.067 0.000 0.984 130 F HN 0.236 nan 8.300 nan 0.000 0.472 131 D N -0.294 120.154 120.400 0.079 0.000 2.123 131 D HA -0.270 4.373 4.640 0.005 0.000 0.196 131 D C 2.128 178.437 176.300 0.015 0.000 0.992 131 D CA 1.561 55.563 54.000 0.003 0.000 0.833 131 D CB -0.550 40.336 40.800 0.144 0.000 0.954 131 D HN 0.356 nan 8.370 nan 0.000 0.455 132 F N 0.495 120.428 119.950 -0.028 0.000 2.095 132 F HA -0.122 4.408 4.527 0.004 0.000 0.298 132 F C 2.135 177.919 175.800 -0.028 0.000 1.104 132 F CA 1.372 59.375 58.000 0.005 0.000 1.232 132 F CB -0.167 38.880 39.000 0.079 0.000 0.987 132 F HN -0.009 nan 8.300 nan 0.000 0.475 133 I N -0.731 119.918 120.570 0.131 0.000 2.252 133 I HA -0.282 3.891 4.170 0.005 0.000 0.245 133 I C 2.212 178.234 176.117 -0.158 0.000 1.102 133 I CA 1.574 62.876 61.300 0.005 0.000 1.385 133 I CB -0.762 37.279 38.000 0.068 0.000 1.064 133 I HN 0.085 nan 8.210 nan 0.000 0.414 134 T N -0.124 114.254 114.554 -0.292 0.000 2.737 134 T HA -0.266 4.087 4.350 0.005 0.000 0.269 134 T C 1.795 176.378 174.700 -0.196 0.000 1.040 134 T CA 1.730 63.647 62.100 -0.307 0.000 1.142 134 T CB -0.216 68.375 68.868 -0.461 0.000 0.861 134 T HN 0.456 nan 8.240 nan 0.000 0.456 135 E N 0.520 120.602 120.200 -0.197 0.000 2.051 135 E HA -0.005 4.348 4.350 0.005 0.000 0.189 135 E C 2.297 178.771 176.600 -0.211 0.000 0.979 135 E CA 0.545 56.836 56.400 -0.181 0.000 0.803 135 E CB 0.133 29.722 29.700 -0.185 0.000 0.761 135 E HN 0.295 nan 8.360 nan 0.000 0.451 136 R N -0.057 120.259 120.500 -0.306 0.000 2.280 136 R HA 0.151 4.494 4.340 0.005 0.000 0.195 136 R C 0.897 177.093 176.300 -0.173 0.000 0.935 136 R CA 0.394 56.322 56.100 -0.285 0.000 1.033 136 R CB 0.724 30.743 30.300 -0.469 0.000 0.964 136 R HN 0.264 nan 8.270 nan 0.000 0.489 137 G N 1.032 109.747 108.800 -0.142 0.000 2.645 137 G HA2 -0.314 3.649 3.960 0.005 0.000 0.239 137 G HA3 -0.314 3.649 3.960 0.005 0.000 0.239 137 G C -0.251 174.608 174.900 -0.067 0.000 1.331 137 G CA -0.441 44.604 45.100 -0.091 0.000 0.890 137 G HN 0.444 nan 8.290 nan 0.000 0.572 138 A N -0.583 122.204 122.820 -0.055 0.000 2.587 138 A HA 0.446 4.769 4.320 0.005 0.000 0.235 138 A C 0.930 178.493 177.584 -0.035 0.000 1.044 138 A CA 0.903 52.911 52.037 -0.049 0.000 0.754 138 A CB -0.275 18.684 19.000 -0.067 0.000 0.968 138 A HN 1.345 nan 8.150 nan 0.000 0.509 139 L N 2.501 123.716 121.223 -0.014 0.000 2.334 139 L HA 0.247 4.590 4.340 0.005 0.000 0.277 139 L C 0.755 177.603 176.870 -0.036 0.000 1.075 139 L CA -0.509 54.322 54.840 -0.016 0.000 0.804 139 L CB 0.736 42.797 42.059 0.004 0.000 1.174 139 L HN 0.765 nan 8.230 nan 0.000 0.438 140 Q N 1.533 121.303 119.800 -0.050 0.000 2.349 140 Q HA -0.053 4.289 4.340 0.005 0.000 0.287 140 Q C 0.744 176.729 176.000 -0.026 0.000 1.044 140 Q CA 0.138 55.924 55.803 -0.027 0.000 0.918 140 Q CB 0.878 29.622 28.738 0.009 0.000 1.242 140 Q HN 0.560 nan 8.270 nan 0.000 0.405 141 E N 1.792 122.028 120.200 0.060 0.000 2.171 141 E HA -0.289 4.064 4.350 0.005 0.000 0.197 141 E C 1.582 178.221 176.600 0.066 0.000 0.997 141 E CA 1.260 57.783 56.400 0.206 0.000 0.810 141 E CB 0.111 30.015 29.700 0.340 0.000 0.738 141 E HN 0.639 nan 8.360 nan 0.000 0.467 142 E N 0.630 120.801 120.200 -0.048 0.000 2.077 142 E HA -0.216 4.137 4.350 0.005 0.000 0.193 142 E C 2.131 178.578 176.600 -0.255 0.000 0.989 142 E CA 0.756 57.081 56.400 -0.125 0.000 0.800 142 E CB 0.033 29.737 29.700 0.007 0.000 0.746 142 E HN 0.117 nan 8.360 nan 0.000 0.452 143 L N 0.714 121.645 121.223 -0.486 0.000 2.072 143 L HA 0.010 4.353 4.340 0.005 0.000 0.205 143 L C 2.258 178.820 176.870 -0.514 0.000 1.079 143 L CA 2.036 56.419 54.840 -0.762 0.000 0.752 143 L CB -0.718 40.693 42.059 -1.080 0.000 0.906 143 L HN 0.162 nan 8.230 nan 0.000 0.436 144 A N -0.219 122.487 122.820 -0.191 0.000 1.940 144 A HA -0.276 4.047 4.320 0.005 0.000 0.219 144 A C 2.546 180.317 177.584 0.311 0.000 1.176 144 A CA 1.950 54.057 52.037 0.116 0.000 0.631 144 A CB -0.685 18.448 19.000 0.221 0.000 0.814 144 A HN 0.537 nan 8.150 nan 0.000 0.446 145 R N -0.513 120.060 120.500 0.121 0.000 2.066 145 R HA -0.118 4.225 4.340 0.005 0.000 0.232 145 R C 2.516 178.887 176.300 0.119 0.000 1.131 145 R CA 1.855 57.907 56.100 -0.079 0.000 0.955 145 R CB -0.450 29.494 30.300 -0.593 0.000 0.851 145 R HN 0.491 nan 8.270 nan 0.000 0.432 146 S N -0.232 115.488 115.700 0.033 0.000 2.353 146 S HA -0.151 4.322 4.470 0.005 0.000 0.222 146 S C 1.836 176.645 174.600 0.348 0.000 1.035 146 S CA 1.263 59.539 58.200 0.127 0.000 1.025 146 S CB -0.371 62.846 63.200 0.029 0.000 0.902 146 S HN 0.376 nan 8.310 nan 0.000 0.440 147 F N 0.909 120.914 119.950 0.091 0.000 2.095 147 F HA 0.045 4.575 4.527 0.005 0.000 0.298 147 F C 2.135 178.038 175.800 0.172 0.000 1.104 147 F CA 0.559 58.610 58.000 0.086 0.000 1.232 147 F CB -1.538 37.492 39.000 0.051 0.000 0.987 147 F HN 0.317 nan 8.300 nan 0.000 0.475 148 F N -0.496 119.647 119.950 0.322 0.000 2.134 148 F HA -0.222 4.308 4.527 0.004 0.000 0.299 148 F C 2.477 178.395 175.800 0.196 0.000 1.097 148 F CA 1.408 59.554 58.000 0.243 0.000 1.264 148 F CB -0.713 38.491 39.000 0.340 0.000 1.001 148 F HN 0.104 nan 8.300 nan 0.000 0.479 149 W N 1.466 122.809 121.300 0.072 0.000 2.317 149 W HA -0.279 4.385 4.660 0.005 0.000 0.318 149 W C 2.121 178.570 176.519 -0.117 0.000 1.227 149 W CA 2.337 59.649 57.345 -0.054 0.000 1.269 149 W CB -0.747 28.715 29.460 0.004 0.000 1.155 149 W HN 0.179 nan 8.180 nan 0.000 0.484 150 Q N -0.255 119.621 119.800 0.127 0.000 2.170 150 Q HA -0.194 4.149 4.340 0.005 0.000 0.203 150 Q C 2.092 177.985 176.000 -0.177 0.000 0.976 150 Q CA 1.893 57.690 55.803 -0.010 0.000 0.858 150 Q CB -0.466 28.294 28.738 0.036 0.000 0.907 150 Q HN 0.178 nan 8.270 nan 0.000 0.433 151 V N 0.875 120.664 119.914 -0.209 0.000 2.358 151 V HA -0.237 3.885 4.120 0.005 0.000 0.246 151 V C 2.172 178.005 176.094 -0.435 0.000 1.047 151 V CA 1.338 63.466 62.300 -0.288 0.000 1.035 151 V CB -0.460 31.228 31.823 -0.224 0.000 0.658 151 V HN 0.298 nan 8.190 nan 0.000 0.452 152 L N -0.295 120.574 121.223 -0.590 0.000 2.012 152 L HA -0.182 4.161 4.340 0.005 0.000 0.210 152 L C 2.776 179.257 176.870 -0.647 0.000 1.073 152 L CA 1.571 55.987 54.840 -0.706 0.000 0.748 152 L CB -0.618 40.967 42.059 -0.791 0.000 0.891 152 L HN 0.306 nan 8.230 nan 0.000 0.431 153 E N -0.101 119.757 120.200 -0.569 0.000 2.085 153 E HA -0.229 4.124 4.350 0.005 0.000 0.194 153 E C 2.280 178.714 176.600 -0.276 0.000 0.994 153 E CA 1.438 57.593 56.400 -0.409 0.000 0.801 153 E CB -0.254 29.267 29.700 -0.298 0.000 0.743 153 E HN 0.521 nan 8.360 nan 0.000 0.453 154 A N 0.837 123.502 122.820 -0.259 0.000 1.930 154 A HA -0.104 4.219 4.320 0.005 0.000 0.217 154 A C 2.579 180.065 177.584 -0.164 0.000 1.175 154 A CA 1.235 53.175 52.037 -0.162 0.000 0.627 154 A CB -0.465 18.439 19.000 -0.161 0.000 0.815 154 A HN 0.134 nan 8.150 nan 0.000 0.443 155 V N -0.193 119.498 119.914 -0.371 0.000 2.453 155 V HA -0.194 3.929 4.120 0.005 0.000 0.247 155 V C 2.583 178.242 176.094 -0.724 0.000 1.048 155 V CA 1.936 63.911 62.300 -0.542 0.000 1.049 155 V CB -0.769 30.618 31.823 -0.726 0.000 0.672 155 V HN 0.500 nan 8.190 nan 0.000 0.457 156 R N -0.489 119.605 120.500 -0.676 0.000 2.081 156 R HA -0.193 4.149 4.340 0.005 0.000 0.235 156 R C 2.344 178.548 176.300 -0.159 0.000 1.131 156 R CA 1.949 57.767 56.100 -0.469 0.000 0.960 156 R CB -0.535 29.536 30.300 -0.380 0.000 0.856 156 R HN 0.699 nan 8.270 nan 0.000 0.436 157 H N 0.145 119.108 119.070 -0.178 0.000 2.319 157 H HA -0.149 4.409 4.556 0.005 0.000 0.299 157 H C 1.997 177.320 175.328 -0.009 0.000 1.092 157 H CA 2.182 58.186 56.048 -0.072 0.000 1.302 157 H CB -0.311 29.412 29.762 -0.064 0.000 1.373 157 H HN 0.165 nan 8.280 nan 0.000 0.497 158 C N 0.591 119.907 119.300 0.026 0.000 2.398 158 C HA -0.176 4.286 4.460 0.005 0.000 0.276 158 C C 2.560 177.635 174.990 0.142 0.000 1.222 158 C CA 1.443 60.518 59.018 0.096 0.000 1.746 158 C CB -1.281 26.640 27.740 0.302 0.000 2.039 158 C HN 0.724 nan 8.230 nan 0.000 0.470 159 H N 0.267 119.330 119.070 -0.012 0.000 2.353 159 H HA -0.120 4.439 4.556 0.005 0.000 0.300 159 H C 2.026 177.351 175.328 -0.004 0.000 1.090 159 H CA 1.499 57.571 56.048 0.039 0.000 1.327 159 H CB -0.320 29.521 29.762 0.131 0.000 1.383 159 H HN 0.648 nan 8.280 nan 0.000 0.508 160 N N 0.200 118.940 118.700 0.067 0.000 2.205 160 N HA -0.137 4.606 4.740 0.005 0.000 0.186 160 N C 1.403 176.870 175.510 -0.072 0.000 1.015 160 N CA 1.073 54.114 53.050 -0.015 0.000 0.862 160 N CB 0.008 38.461 38.487 -0.057 0.000 0.986 160 N HN 0.246 nan 8.380 nan 0.000 0.429 161 C N -0.050 119.162 119.300 -0.146 0.000 2.576 161 C HA 0.263 4.726 4.460 0.005 0.000 0.267 161 C C 1.674 176.623 174.990 -0.068 0.000 1.364 161 C CA 0.262 59.193 59.018 -0.145 0.000 1.723 161 C CB -1.195 26.399 27.740 -0.244 0.000 1.778 161 C HN 0.691 nan 8.230 nan 0.000 0.572 162 G N 0.241 109.027 108.800 -0.023 0.000 2.132 162 G HA2 -0.184 3.779 3.960 0.005 0.000 0.234 162 G HA3 -0.184 3.779 3.960 0.005 0.000 0.234 162 G C -0.121 174.785 174.900 0.010 0.000 0.989 162 G CA 0.248 45.344 45.100 -0.007 0.000 0.676 162 G HN 0.400 nan 8.290 nan 0.000 0.522 163 V N 0.632 120.571 119.914 0.042 0.000 2.495 163 V HA 0.721 4.844 4.120 0.005 0.000 0.298 163 V C -0.033 176.161 176.094 0.166 0.000 1.031 163 V CA -0.950 61.406 62.300 0.093 0.000 0.871 163 V CB 1.812 33.687 31.823 0.087 0.000 0.988 163 V HN 0.354 nan 8.190 nan 0.000 0.432 164 L N 4.244 125.540 121.223 0.121 0.000 2.280 164 L HA 0.461 4.804 4.340 0.005 0.000 0.287 164 L C 1.259 178.232 176.870 0.173 0.000 1.023 164 L CA 0.167 55.078 54.840 0.118 0.000 0.819 164 L CB 0.882 42.924 42.059 -0.030 0.000 1.212 164 L HN 0.737 nan 8.230 nan 0.000 0.420 165 H N 5.042 124.182 119.070 0.118 0.000 2.293 165 H HA -0.055 4.504 4.556 0.005 0.000 0.300 165 H C 0.613 175.859 175.328 -0.136 0.000 1.082 165 H CA 2.088 58.078 56.048 -0.097 0.000 1.308 165 H CB 0.512 30.104 29.762 -0.284 0.000 1.375 165 H HN 0.720 nan 8.280 nan 0.000 0.495 166 R N -0.414 120.163 120.500 0.128 0.000 3.954 166 R HA -0.189 4.154 4.340 0.005 0.000 0.422 166 R C -0.520 175.813 176.300 0.057 0.000 1.091 166 R CA 1.137 57.273 56.100 0.060 0.000 1.168 166 R CB -1.714 28.553 30.300 -0.055 0.000 1.752 166 R HN 0.368 nan 8.270 nan 0.000 0.547 167 D N 0.276 120.782 120.400 0.177 0.000 3.078 167 D HA 0.274 4.917 4.640 0.005 0.000 0.363 167 D C -0.393 175.891 176.300 -0.028 0.000 1.391 167 D CA -0.289 53.728 54.000 0.028 0.000 0.754 167 D CB 0.311 41.043 40.800 -0.113 0.000 1.238 167 D HN 0.154 nan 8.370 nan 0.000 0.500 168 I N 2.238 122.741 120.570 -0.111 0.000 2.517 168 I HA 0.143 4.316 4.170 0.005 0.000 0.285 168 I C 0.504 176.413 176.117 -0.346 0.000 1.106 168 I CA 0.623 61.736 61.300 -0.311 0.000 1.402 168 I CB 0.178 38.064 38.000 -0.190 0.000 1.399 168 I HN 0.109 nan 8.210 nan 0.000 0.535 169 K N 3.169 123.317 120.400 -0.421 0.000 2.658 169 K HA 0.246 4.569 4.320 0.005 0.000 0.293 169 K C -0.286 176.188 176.600 -0.211 0.000 1.026 169 K CA -0.813 55.108 56.287 -0.610 0.000 0.871 169 K CB 0.667 32.348 32.500 -1.365 0.000 1.524 169 K HN 0.314 nan 8.250 nan 0.000 0.400 170 D N 0.767 121.173 120.400 0.009 0.000 2.149 170 D HA -0.222 4.421 4.640 0.005 0.000 0.198 170 D C 0.958 177.298 176.300 0.066 0.000 0.990 170 D CA 1.714 55.782 54.000 0.114 0.000 0.839 170 D CB -0.253 40.719 40.800 0.287 0.000 0.948 170 D HN 0.690 nan 8.370 nan 0.000 0.460 171 E N -0.293 119.915 120.200 0.014 0.000 2.268 171 E HA -0.047 4.306 4.350 0.005 0.000 0.195 171 E C 0.835 177.367 176.600 -0.115 0.000 0.995 171 E CA 0.553 56.930 56.400 -0.038 0.000 0.836 171 E CB -0.141 29.457 29.700 -0.170 0.000 0.763 171 E HN 0.262 nan 8.360 nan 0.000 0.491 172 N N 0.430 119.034 118.700 -0.159 0.000 2.276 172 N HA 0.168 4.911 4.740 0.005 0.000 0.212 172 N C -0.598 174.800 175.510 -0.187 0.000 1.127 172 N CA 0.340 53.280 53.050 -0.184 0.000 0.834 172 N CB 0.630 38.999 38.487 -0.196 0.000 1.014 172 N HN 0.106 nan 8.380 nan 0.000 0.491 173 I N 0.954 121.433 120.570 -0.152 0.000 2.499 173 I HA 0.311 4.484 4.170 0.005 0.000 0.288 173 I C -0.601 175.426 176.117 -0.150 0.000 1.048 173 I CA -0.558 60.642 61.300 -0.168 0.000 1.062 173 I CB 2.254 40.146 38.000 -0.181 0.000 1.238 173 I HN -0.324 nan 8.210 nan 0.000 0.426 174 L N 6.609 127.738 121.223 -0.158 0.000 2.317 174 L HA 0.594 4.937 4.340 0.005 0.000 0.281 174 L C -0.561 176.184 176.870 -0.207 0.000 1.024 174 L CA -0.721 54.034 54.840 -0.141 0.000 0.810 174 L CB 1.778 43.778 42.059 -0.098 0.000 1.240 174 L HN 0.445 nan 8.230 nan 0.000 0.427 175 I N 1.980 122.418 120.570 -0.219 0.000 2.312 175 I HA 0.143 4.316 4.170 0.005 0.000 0.290 175 I C -0.046 175.995 176.117 -0.127 0.000 1.008 175 I CA -0.445 60.692 61.300 -0.272 0.000 1.226 175 I CB 1.323 39.088 38.000 -0.391 0.000 1.371 175 I HN 0.507 nan 8.210 nan 0.000 0.468 176 D N 7.222 127.560 120.400 -0.103 0.000 2.367 176 D HA 0.084 4.727 4.640 0.005 0.000 0.255 176 D C 0.970 177.271 176.300 0.002 0.000 1.300 176 D CA 0.145 54.123 54.000 -0.037 0.000 0.959 176 D CB 0.910 41.689 40.800 -0.035 0.000 1.064 176 D HN 0.508 nan 8.370 nan 0.000 0.509 177 L N 3.326 124.574 121.223 0.042 0.000 2.353 177 L HA -0.137 4.206 4.340 0.005 0.000 0.220 177 L C 1.654 178.631 176.870 0.179 0.000 1.133 177 L CA 0.500 55.403 54.840 0.105 0.000 0.798 177 L CB -0.167 41.974 42.059 0.136 0.000 0.922 177 L HN 0.278 nan 8.230 nan 0.000 0.445 178 N N -0.271 118.528 118.700 0.165 0.000 2.439 178 N HA 0.016 4.759 4.740 0.005 0.000 0.176 178 N C 1.732 177.405 175.510 0.272 0.000 1.029 178 N CA 0.697 53.913 53.050 0.276 0.000 0.886 178 N CB 0.149 38.705 38.487 0.114 0.000 1.057 178 N HN 0.206 nan 8.380 nan 0.000 0.437 179 R N -0.190 120.378 120.500 0.112 0.000 2.246 179 R HA 0.183 4.526 4.340 0.005 0.000 0.199 179 R C 0.678 176.994 176.300 0.027 0.000 0.984 179 R CA 0.573 56.707 56.100 0.057 0.000 1.015 179 R CB 0.245 30.549 30.300 0.007 0.000 0.930 179 R HN 0.172 nan 8.270 nan 0.000 0.475 180 G N 1.828 110.643 108.800 0.025 0.000 2.160 180 G HA2 -0.305 3.658 3.960 0.005 0.000 0.251 180 G HA3 -0.305 3.658 3.960 0.005 0.000 0.251 180 G C -0.354 174.556 174.900 0.016 0.000 1.008 180 G CA 0.211 45.331 45.100 0.034 0.000 0.724 180 G HN 0.377 nan 8.290 nan 0.000 0.514 181 E N -0.822 119.355 120.200 -0.039 0.000 2.191 181 E HA 0.633 4.986 4.350 0.005 0.000 0.278 181 E C -0.214 176.291 176.600 -0.158 0.000 0.972 181 E CA -0.941 55.415 56.400 -0.075 0.000 0.804 181 E CB 1.380 31.040 29.700 -0.067 0.000 1.110 181 E HN 0.098 nan 8.360 nan 0.000 0.394 182 L N 2.818 123.922 121.223 -0.198 0.000 2.334 182 L HA 0.431 4.774 4.340 0.005 0.000 0.275 182 L C -0.579 176.183 176.870 -0.180 0.000 1.036 182 L CA -0.338 54.338 54.840 -0.274 0.000 0.807 182 L CB 1.032 42.871 42.059 -0.367 0.000 1.231 182 L HN 0.325 nan 8.230 nan 0.000 0.438 183 K N 2.175 122.472 120.400 -0.170 0.000 2.535 183 K HA 0.582 4.905 4.320 0.005 0.000 0.250 183 K C -1.330 175.205 176.600 -0.108 0.000 0.948 183 K CA -0.280 55.940 56.287 -0.111 0.000 0.796 183 K CB 1.569 34.022 32.500 -0.079 0.000 1.216 183 K HN 0.377 nan 8.250 nan 0.000 0.432 184 L N 5.133 126.310 121.223 -0.076 0.000 2.371 184 L HA 0.533 4.876 4.340 0.005 0.000 0.272 184 L C 0.330 177.211 176.870 0.018 0.000 1.124 184 L CA -0.605 54.182 54.840 -0.088 0.000 0.816 184 L CB 0.300 42.296 42.059 -0.105 0.000 1.129 184 L HN 0.635 nan 8.230 nan 0.000 0.448 185 I N -1.387 119.159 120.570 -0.039 0.000 3.042 185 I HA 0.618 4.791 4.170 0.005 0.000 0.310 185 I C -0.957 175.143 176.117 -0.029 0.000 1.117 185 I CA -0.828 60.474 61.300 0.003 0.000 1.003 185 I CB 2.088 40.041 38.000 -0.079 0.000 1.228 185 I HN 0.519 nan 8.210 nan 0.000 0.443 186 D N 2.461 122.843 120.400 -0.030 0.000 4.248 186 D HA -0.198 4.444 4.640 0.005 0.000 0.248 186 D C -0.829 175.225 176.300 -0.409 0.000 1.056 186 D CA 0.628 54.546 54.000 -0.137 0.000 1.191 186 D CB -0.768 39.919 40.800 -0.187 0.000 0.870 186 D HN 0.590 nan 8.370 nan 0.000 0.410 187 F N 0.489 120.272 119.950 -0.279 0.000 2.645 187 F HA 0.349 4.878 4.527 0.004 0.000 0.300 187 F C 2.297 177.906 175.800 -0.318 0.000 1.115 187 F CA 0.302 58.070 58.000 -0.387 0.000 1.355 187 F CB 0.558 39.410 39.000 -0.247 0.000 1.026 187 F HN 0.386 nan 8.300 nan 0.000 0.536 188 G N -0.794 107.915 108.800 -0.152 0.000 2.509 188 G HA2 -0.155 3.808 3.960 0.005 0.000 0.218 188 G HA3 -0.155 3.808 3.960 0.005 0.000 0.218 188 G C 1.494 176.275 174.900 -0.198 0.000 1.124 188 G CA 0.752 45.758 45.100 -0.156 0.000 0.776 188 G HN 0.321 nan 8.290 nan 0.000 0.547 189 S N -0.015 115.531 115.700 -0.257 0.000 2.540 189 S HA 0.342 4.815 4.470 0.005 0.000 0.218 189 S C 1.353 175.810 174.600 -0.238 0.000 0.977 189 S CA -0.098 57.938 58.200 -0.274 0.000 0.918 189 S CB 0.698 63.690 63.200 -0.347 0.000 0.806 189 S HN 0.514 nan 8.310 nan 0.000 0.496 190 G N 1.174 109.851 108.800 -0.205 0.000 2.621 190 G HA2 0.671 4.634 3.960 0.005 0.000 0.271 190 G HA3 0.671 4.634 3.960 0.005 0.000 0.271 190 G C -0.464 174.409 174.900 -0.045 0.000 1.236 190 G CA -0.022 45.011 45.100 -0.111 0.000 0.958 190 G HN 0.490 nan 8.290 nan 0.000 0.512 191 A N -1.034 121.792 122.820 0.010 0.000 2.609 191 A HA 0.637 4.960 4.320 0.005 0.000 0.291 191 A C -0.502 177.132 177.584 0.082 0.000 1.096 191 A CA -0.748 51.326 52.037 0.061 0.000 0.684 191 A CB 0.844 19.938 19.000 0.157 0.000 1.282 191 A HN 0.696 nan 8.150 nan 0.000 0.412 192 L N 1.180 122.450 121.223 0.079 0.000 2.490 192 L HA 0.116 4.459 4.340 0.005 0.000 0.274 192 L C 0.111 177.058 176.870 0.128 0.000 1.201 192 L CA -0.353 54.525 54.840 0.063 0.000 0.869 192 L CB 0.409 42.485 42.059 0.028 0.000 1.123 192 L HN 0.709 nan 8.230 nan 0.000 0.484 193 L N 5.716 126.991 121.223 0.087 0.000 2.455 193 L HA 0.174 4.517 4.340 0.005 0.000 0.272 193 L C 0.100 177.017 176.870 0.078 0.000 1.174 193 L CA 0.584 55.484 54.840 0.101 0.000 0.869 193 L CB 0.113 42.166 42.059 -0.010 0.000 1.130 193 L HN 0.637 nan 8.230 nan 0.000 0.474 194 K N 2.111 122.568 120.400 0.094 0.000 2.495 194 K HA 0.463 4.786 4.320 0.005 0.000 0.268 194 K C -0.826 175.772 176.600 -0.004 0.000 1.008 194 K CA -0.862 55.408 56.287 -0.028 0.000 0.882 194 K CB 1.374 33.773 32.500 -0.169 0.000 1.443 194 K HN 0.367 nan 8.250 nan 0.000 0.447 195 D N 0.927 121.317 120.400 -0.017 0.000 2.379 195 D HA 0.000 4.643 4.640 0.005 0.000 0.208 195 D C 0.286 176.636 176.300 0.083 0.000 1.065 195 D CA 0.550 54.579 54.000 0.048 0.000 0.848 195 D CB 0.618 41.435 40.800 0.027 0.000 0.949 195 D HN 0.731 nan 8.370 nan 0.000 0.509 196 T N -1.605 112.914 114.554 -0.058 0.000 2.824 196 T HA 0.345 4.698 4.350 0.005 0.000 0.277 196 T C 0.528 174.985 174.700 -0.404 0.000 0.975 196 T CA -0.748 61.280 62.100 -0.120 0.000 0.966 196 T CB 1.988 70.760 68.868 -0.159 0.000 1.054 196 T HN -0.203 nan 8.240 nan 0.000 0.533 197 V N 1.150 120.776 119.914 -0.482 0.000 2.686 197 V HA 0.314 4.437 4.120 0.005 0.000 0.295 197 V C -1.152 174.563 176.094 -0.631 0.000 1.055 197 V CA -0.620 61.238 62.300 -0.738 0.000 1.050 197 V CB -0.146 31.415 31.823 -0.438 0.000 0.984 197 V HN 0.765 nan 8.190 nan 0.000 0.482 198 Y N 3.649 123.557 120.300 -0.654 0.000 2.320 198 Y HA 0.391 4.943 4.550 0.004 0.000 0.334 198 Y C 1.322 176.974 175.900 -0.413 0.000 1.055 198 Y CA 0.021 57.744 58.100 -0.629 0.000 1.143 198 Y CB 1.813 39.602 38.460 -1.119 0.000 1.193 198 Y HN 0.735 nan 8.280 nan 0.000 0.477 199 T N -2.988 111.584 114.554 0.030 0.000 3.040 199 T HA 0.113 4.466 4.350 0.005 0.000 0.266 199 T C -0.369 174.571 174.700 0.398 0.000 1.005 199 T CA -0.410 61.835 62.100 0.242 0.000 0.906 199 T CB -0.192 68.752 68.868 0.126 0.000 1.082 199 T HN 0.618 nan 8.240 nan 0.000 0.531 200 D N 0.542 121.107 120.400 0.274 0.000 2.350 200 D HA 0.523 5.166 4.640 0.005 0.000 0.245 200 D C -1.362 175.000 176.300 0.102 0.000 1.036 200 D CA -0.846 53.279 54.000 0.209 0.000 0.848 200 D CB 2.137 43.014 40.800 0.130 0.000 1.307 200 D HN 0.137 nan 8.370 nan 0.000 0.469 201 F N 0.943 120.628 119.950 -0.442 0.000 2.588 201 F HA 0.303 4.832 4.527 0.004 0.000 0.314 201 F C -1.133 174.431 175.800 -0.393 0.000 1.134 201 F CA -0.840 56.766 58.000 -0.657 0.000 0.961 201 F CB 2.413 40.434 39.000 -1.631 0.000 1.239 201 F HN 0.326 nan 8.300 nan 0.000 0.448 202 D N 2.641 122.491 120.400 -0.916 0.000 2.562 202 D HA 0.277 4.920 4.640 0.005 0.000 0.246 202 D C 0.589 176.398 176.300 -0.818 0.000 1.347 202 D CA 0.478 54.095 54.000 -0.639 0.000 0.800 202 D CB 0.427 41.024 40.800 -0.338 0.000 1.111 202 D HN 0.688 nan 8.370 nan 0.000 0.508 203 G N -0.928 106.935 108.800 -1.563 0.000 2.574 203 G HA2 0.362 4.324 3.960 0.005 0.000 0.248 203 G HA3 0.362 4.324 3.960 0.005 0.000 0.248 203 G C -0.162 174.380 174.900 -0.597 0.000 1.422 203 G CA -0.344 44.172 45.100 -0.974 0.000 1.051 203 G HN 0.125 nan 8.290 nan 0.000 0.560 204 T N 0.181 114.645 114.554 -0.150 0.000 2.761 204 T HA 0.212 4.564 4.350 0.005 0.000 0.296 204 T C 1.452 176.372 174.700 0.366 0.000 0.934 204 T CA -0.260 61.893 62.100 0.089 0.000 1.091 204 T CB 1.770 70.673 68.868 0.058 0.000 0.896 204 T HN 0.531 nan 8.240 nan 0.000 0.515 205 R N 2.871 123.572 120.500 0.336 0.000 2.082 205 R HA -0.128 4.215 4.340 0.005 0.000 0.234 205 R C 2.281 178.773 176.300 0.320 0.000 1.136 205 R CA 2.101 58.428 56.100 0.378 0.000 0.935 205 R CB -0.690 29.781 30.300 0.285 0.000 0.842 205 R HN 0.634 nan 8.270 nan 0.000 0.430 206 V N -1.793 118.292 119.914 0.285 0.000 3.026 206 V HA -0.159 3.964 4.120 0.005 0.000 0.265 206 V C 1.139 177.383 176.094 0.250 0.000 1.121 206 V CA 1.383 63.822 62.300 0.231 0.000 1.142 206 V CB -0.885 31.025 31.823 0.145 0.000 0.730 206 V HN 0.306 nan 8.190 nan 0.000 0.503 207 Y N 1.555 121.991 120.300 0.227 0.000 2.485 207 Y HA 0.381 4.934 4.550 0.004 0.000 0.260 207 Y C 1.584 177.667 175.900 0.306 0.000 1.173 207 Y CA 0.103 58.360 58.100 0.262 0.000 1.252 207 Y CB 0.079 38.650 38.460 0.184 0.000 1.123 207 Y HN 0.424 nan 8.280 nan 0.000 0.524 208 S N 1.691 117.563 115.700 0.286 0.000 2.554 208 S HA 0.469 4.942 4.470 0.005 0.000 0.278 208 S C -2.742 171.676 174.600 -0.303 0.000 1.242 208 S CA -1.627 56.454 58.200 -0.198 0.000 1.051 208 S CB 1.745 64.679 63.200 -0.444 0.000 0.986 208 S HN -0.076 nan 8.310 nan 0.000 0.502 209 P HA 0.305 nan 4.420 nan 0.000 0.276 209 P C -2.080 174.739 177.300 -0.802 0.000 1.252 209 P CA -1.833 60.519 63.100 -1.246 0.000 0.802 209 P CB 0.146 31.338 31.700 -0.847 0.000 1.035 210 P HA -0.167 nan 4.420 nan 0.000 0.220 210 P C 1.286 178.366 177.300 -0.367 0.000 1.148 210 P CA 1.569 64.327 63.100 -0.570 0.000 0.803 210 P CB -0.111 31.258 31.700 -0.551 0.000 0.782 211 E N -0.541 119.514 120.200 -0.241 0.000 2.208 211 E HA -0.183 4.170 4.350 0.005 0.000 0.193 211 E C 2.084 178.725 176.600 0.068 0.000 0.988 211 E CA 0.756 57.158 56.400 0.003 0.000 0.828 211 E CB -1.445 28.368 29.700 0.187 0.000 0.763 211 E HN 0.433 nan 8.360 nan 0.000 0.478 212 W N 1.998 123.215 121.300 -0.138 0.000 2.407 212 W HA -0.116 4.546 4.660 0.003 0.000 0.305 212 W C 1.733 178.212 176.519 -0.066 0.000 1.196 212 W CA 0.713 58.028 57.345 -0.051 0.000 1.311 212 W CB -0.001 29.291 29.460 -0.280 0.000 1.135 212 W HN -0.078 nan 8.180 nan 0.000 0.514 213 I N 1.272 121.673 120.570 -0.283 0.000 2.163 213 I HA -0.274 3.899 4.170 0.005 0.000 0.243 213 I C 2.574 178.361 176.117 -0.549 0.000 1.085 213 I CA 1.576 62.648 61.300 -0.380 0.000 1.347 213 I CB -1.429 36.432 38.000 -0.231 0.000 1.044 213 I HN 0.060 nan 8.210 nan 0.000 0.408 214 R N -0.505 119.642 120.500 -0.588 0.000 2.075 214 R HA -0.114 4.229 4.340 0.005 0.000 0.226 214 R C 1.696 177.503 176.300 -0.822 0.000 1.114 214 R CA 1.359 56.976 56.100 -0.805 0.000 0.972 214 R CB 0.024 29.592 30.300 -1.220 0.000 0.869 214 R HN 0.350 nan 8.270 nan 0.000 0.437 215 Y N -2.005 118.111 120.300 -0.308 0.000 2.471 215 Y HA 0.236 4.789 4.550 0.004 0.000 0.249 215 Y C -0.178 175.603 175.900 -0.198 0.000 1.116 215 Y CA -0.515 57.452 58.100 -0.222 0.000 1.240 215 Y CB -0.054 38.355 38.460 -0.085 0.000 1.251 215 Y HN 0.133 nan 8.280 nan 0.000 0.527 216 H N 0.268 119.161 119.070 -0.295 0.000 2.741 216 H HA -0.178 4.381 4.556 0.004 0.000 0.305 216 H C -0.304 175.129 175.328 0.175 0.000 1.169 216 H CA 0.367 56.111 56.048 -0.507 0.000 1.144 216 H CB -0.872 28.535 29.762 -0.592 0.000 1.397 216 H HN 0.313 nan 8.280 nan 0.000 0.409 217 R N 0.575 121.340 120.500 0.442 0.000 2.604 217 R HA 0.522 4.865 4.340 0.005 0.000 0.281 217 R C -1.197 175.376 176.300 0.454 0.000 1.020 217 R CA -0.875 55.441 56.100 0.359 0.000 0.899 217 R CB 2.019 32.431 30.300 0.186 0.000 1.205 217 R HN 0.212 nan 8.270 nan 0.000 0.450 218 Y N -1.756 118.668 120.300 0.206 0.000 2.638 218 Y HA 0.548 5.100 4.550 0.004 0.000 0.335 218 Y C -1.179 174.757 175.900 0.060 0.000 1.155 218 Y CA -1.377 56.820 58.100 0.162 0.000 1.046 218 Y CB 0.989 39.516 38.460 0.111 0.000 1.303 218 Y HN 0.493 nan 8.280 nan 0.000 0.460 219 H N 0.146 119.373 119.070 0.261 0.000 2.525 219 H HA 0.521 5.080 4.556 0.005 0.000 0.340 219 H C 0.945 176.479 175.328 0.344 0.000 1.168 219 H CA 0.067 56.258 56.048 0.239 0.000 1.247 219 H CB 1.984 31.822 29.762 0.127 0.000 1.568 219 H HN 1.009 nan 8.280 nan 0.000 0.536 220 G N 0.704 109.757 108.800 0.421 0.000 2.433 220 G HA2 -0.215 3.748 3.960 0.005 0.000 0.216 220 G HA3 -0.215 3.748 3.960 0.005 0.000 0.216 220 G C 1.506 176.530 174.900 0.207 0.000 1.186 220 G CA 0.424 45.679 45.100 0.258 0.000 0.779 220 G HN 0.491 nan 8.290 nan 0.000 0.543 221 R N 0.523 121.123 120.500 0.167 0.000 2.075 221 R HA -0.038 4.305 4.340 0.005 0.000 0.232 221 R C 3.152 179.495 176.300 0.071 0.000 1.126 221 R CA 1.550 57.718 56.100 0.115 0.000 0.963 221 R CB -0.263 30.018 30.300 -0.031 0.000 0.858 221 R HN 0.527 nan 8.270 nan 0.000 0.435 222 S N 0.365 116.122 115.700 0.095 0.000 2.402 222 S HA -0.042 4.431 4.470 0.005 0.000 0.229 222 S C 2.165 176.868 174.600 0.171 0.000 1.021 222 S CA 0.866 59.123 58.200 0.096 0.000 0.974 222 S CB -0.034 63.229 63.200 0.104 0.000 0.800 222 S HN 0.337 nan 8.310 nan 0.000 0.484 223 A N 2.051 124.990 122.820 0.198 0.000 1.930 223 A HA 0.398 4.721 4.320 0.005 0.000 0.217 223 A C 2.527 180.226 177.584 0.192 0.000 1.175 223 A CA 1.486 53.606 52.037 0.139 0.000 0.627 223 A CB -1.417 17.589 19.000 0.010 0.000 0.815 223 A HN 0.821 nan 8.150 nan 0.000 0.443 224 A N -0.424 122.533 122.820 0.227 0.000 1.902 224 A HA -0.037 4.285 4.320 0.005 0.000 0.217 224 A C 2.203 179.961 177.584 0.290 0.000 1.181 224 A CA 1.836 54.047 52.037 0.290 0.000 0.623 224 A CB -0.968 18.314 19.000 0.470 0.000 0.818 224 A HN 0.395 nan 8.150 nan 0.000 0.443 225 V N -1.000 119.061 119.914 0.247 0.000 2.407 225 V HA -0.255 3.868 4.120 0.005 0.000 0.248 225 V C 2.250 178.468 176.094 0.206 0.000 1.055 225 V CA 1.756 64.171 62.300 0.193 0.000 1.049 225 V CB -0.900 30.942 31.823 0.033 0.000 0.662 225 V HN 0.867 nan 8.190 nan 0.000 0.455 226 W N 1.597 122.942 121.300 0.074 0.000 2.355 226 W HA -0.232 4.431 4.660 0.005 0.000 0.309 226 W C 2.745 179.325 176.519 0.102 0.000 1.206 226 W CA 2.377 59.764 57.345 0.070 0.000 1.284 226 W CB -0.526 28.958 29.460 0.040 0.000 1.145 226 W HN 0.501 nan 8.180 nan 0.000 0.502 227 S N 0.830 116.722 115.700 0.321 0.000 2.399 227 S HA -0.223 4.250 4.470 0.005 0.000 0.231 227 S C 2.099 176.836 174.600 0.230 0.000 1.022 227 S CA 1.439 59.826 58.200 0.311 0.000 0.983 227 S CB -1.031 62.368 63.200 0.331 0.000 0.803 227 S HN 0.343 nan 8.310 nan 0.000 0.480 228 L N 1.333 122.681 121.223 0.207 0.000 2.093 228 L HA 0.044 4.387 4.340 0.005 0.000 0.208 228 L C 3.013 180.016 176.870 0.221 0.000 1.085 228 L CA 1.189 56.202 54.840 0.288 0.000 0.755 228 L CB -1.109 41.134 42.059 0.306 0.000 0.904 228 L HN 0.540 nan 8.230 nan 0.000 0.435 229 G N 0.039 108.843 108.800 0.006 0.000 2.422 229 G HA2 -0.183 3.779 3.960 0.005 0.000 0.218 229 G HA3 -0.183 3.779 3.960 0.005 0.000 0.218 229 G C 1.519 176.253 174.900 -0.276 0.000 1.140 229 G CA 0.276 45.267 45.100 -0.181 0.000 0.775 229 G HN 0.152 nan 8.290 nan 0.000 0.545 230 I N 0.384 120.759 120.570 -0.325 0.000 2.252 230 I HA -0.057 4.115 4.170 0.005 0.000 0.245 230 I C 2.598 178.608 176.117 -0.179 0.000 1.102 230 I CA 0.698 61.758 61.300 -0.399 0.000 1.385 230 I CB -1.001 36.673 38.000 -0.543 0.000 1.064 230 I HN 0.155 nan 8.210 nan 0.000 0.414 231 L N 0.727 121.989 121.223 0.065 0.000 2.017 231 L HA -0.186 4.156 4.340 0.005 0.000 0.208 231 L C 2.346 179.264 176.870 0.080 0.000 1.073 231 L CA 1.620 56.584 54.840 0.207 0.000 0.745 231 L CB -0.787 41.469 42.059 0.328 0.000 0.894 231 L HN 0.121 nan 8.230 nan 0.000 0.432 232 L N -1.425 119.747 121.223 -0.085 0.000 2.046 232 L HA -0.237 4.106 4.340 0.005 0.000 0.208 232 L C 2.375 179.116 176.870 -0.215 0.000 1.077 232 L CA 1.922 56.553 54.840 -0.349 0.000 0.747 232 L CB -1.130 40.416 42.059 -0.855 0.000 0.896 232 L HN 0.466 nan 8.230 nan 0.000 0.432 233 Y N 0.374 120.501 120.300 -0.289 0.000 2.128 233 Y HA -0.306 4.247 4.550 0.005 0.000 0.284 233 Y C 2.464 178.250 175.900 -0.189 0.000 1.154 233 Y CA 2.182 60.123 58.100 -0.265 0.000 1.149 233 Y CB -0.486 37.734 38.460 -0.400 0.000 0.976 233 Y HN 0.440 nan 8.280 nan 0.000 0.505 234 D N -0.244 120.205 120.400 0.083 0.000 2.116 234 D HA -0.264 4.379 4.640 0.005 0.000 0.193 234 D C 2.175 178.486 176.300 0.018 0.000 0.998 234 D CA 2.148 56.191 54.000 0.072 0.000 0.836 234 D CB -0.288 40.584 40.800 0.120 0.000 0.951 234 D HN 0.454 nan 8.370 nan 0.000 0.449 235 M N -0.453 119.163 119.600 0.027 0.000 2.080 235 M HA -0.146 4.337 4.480 0.005 0.000 0.260 235 M C 2.229 178.513 176.300 -0.028 0.000 1.068 235 M CA 1.563 56.894 55.300 0.052 0.000 1.109 235 M CB -0.131 32.529 32.600 0.100 0.000 1.342 235 M HN 0.136 nan 8.290 nan 0.000 0.405 236 V N -4.676 115.162 119.914 -0.126 0.000 3.406 236 V HA -0.025 4.097 4.120 0.005 0.000 0.263 236 V C 1.476 177.447 176.094 -0.205 0.000 1.172 236 V CA 0.626 62.833 62.300 -0.154 0.000 1.140 236 V CB -0.619 31.084 31.823 -0.201 0.000 0.784 236 V HN 0.528 nan 8.190 nan 0.000 0.467 237 C N 0.537 119.660 119.300 -0.296 0.000 3.097 237 C HA 0.693 5.156 4.460 0.005 0.000 0.335 237 C C 2.096 176.993 174.990 -0.154 0.000 1.283 237 C CA 0.391 59.221 59.018 -0.313 0.000 1.778 237 C CB -0.050 27.274 27.740 -0.693 0.000 2.365 237 C HN 0.908 nan 8.230 nan 0.000 0.627 238 G N 1.203 109.945 108.800 -0.096 0.000 2.157 238 G HA2 -0.150 3.812 3.960 0.005 0.000 0.248 238 G HA3 -0.150 3.812 3.960 0.005 0.000 0.248 238 G C -0.471 174.431 174.900 0.003 0.000 0.979 238 G CA 0.693 45.772 45.100 -0.035 0.000 0.650 238 G HN 0.504 nan 8.290 nan 0.000 0.529 239 D N -0.813 119.606 120.400 0.032 0.000 2.653 239 D HA 0.464 5.107 4.640 0.005 0.000 0.258 239 D C 0.521 176.894 176.300 0.121 0.000 1.252 239 D CA -0.234 53.813 54.000 0.078 0.000 0.777 239 D CB 1.093 41.932 40.800 0.065 0.000 1.339 239 D HN 0.666 nan 8.370 nan 0.000 0.422 240 I N -0.599 119.987 120.570 0.027 0.000 2.720 240 I HA 0.400 4.572 4.170 0.005 0.000 0.287 240 I C -1.516 174.397 176.117 -0.340 0.000 1.090 240 I CA -1.345 59.863 61.300 -0.154 0.000 1.384 240 I CB 0.996 38.849 38.000 -0.244 0.000 1.420 240 I HN 0.181 nan 8.210 nan 0.000 0.575 241 P HA 0.057 nan 4.420 nan 0.000 0.222 241 P C -0.232 176.484 177.300 -0.972 0.000 1.153 241 P CA 1.103 63.307 63.100 -1.493 0.000 0.798 241 P CB 0.089 30.288 31.700 -2.502 0.000 0.796 242 F N -0.668 119.099 119.950 -0.304 0.000 2.547 242 F HA 0.380 4.910 4.527 0.005 0.000 0.316 242 F C 1.364 177.066 175.800 -0.162 0.000 1.121 242 F CA -1.068 56.823 58.000 -0.181 0.000 0.911 242 F CB 1.662 40.603 39.000 -0.098 0.000 1.179 242 F HN -0.310 nan 8.300 nan 0.000 0.443 243 E N 1.285 121.479 120.200 -0.010 0.000 2.094 243 E HA 0.103 4.456 4.350 0.005 0.000 0.193 243 E C -0.360 176.072 176.600 -0.281 0.000 0.950 243 E CA 1.039 57.289 56.400 -0.250 0.000 0.842 243 E CB 0.037 29.429 29.700 -0.513 0.000 0.816 243 E HN 0.670 nan 8.360 nan 0.000 0.465 244 H N 0.411 119.526 119.070 0.074 0.000 2.483 244 H HA 0.212 4.771 4.556 0.004 0.000 0.338 244 H C 0.250 175.584 175.328 0.010 0.000 1.152 244 H CA -0.298 55.773 56.048 0.039 0.000 1.264 244 H CB 1.327 31.099 29.762 0.017 0.000 1.510 244 H HN 0.010 nan 8.280 nan 0.000 0.530 245 D N 1.748 122.221 120.400 0.121 0.000 2.242 245 D HA -0.229 4.414 4.640 0.005 0.000 0.190 245 D C 1.458 177.730 176.300 -0.047 0.000 1.012 245 D CA 1.798 55.809 54.000 0.017 0.000 0.875 245 D CB -0.014 40.787 40.800 0.002 0.000 0.922 245 D HN 0.657 nan 8.370 nan 0.000 0.448 246 E N 0.306 120.498 120.200 -0.013 0.000 2.153 246 E HA -0.116 4.237 4.350 0.005 0.000 0.194 246 E C 2.025 178.573 176.600 -0.086 0.000 0.988 246 E CA 0.865 57.233 56.400 -0.053 0.000 0.811 246 E CB -0.102 29.583 29.700 -0.026 0.000 0.746 246 E HN 0.465 nan 8.360 nan 0.000 0.466 247 E N 0.116 120.281 120.200 -0.060 0.000 2.112 247 E HA -0.064 4.288 4.350 0.005 0.000 0.190 247 E C 2.048 178.303 176.600 -0.575 0.000 0.979 247 E CA 0.522 56.839 56.400 -0.138 0.000 0.814 247 E CB -0.064 29.683 29.700 0.079 0.000 0.762 247 E HN 0.255 nan 8.360 nan 0.000 0.460 248 I N 1.971 122.219 120.570 -0.537 0.000 2.163 248 I HA -0.272 3.901 4.170 0.005 0.000 0.243 248 I C 2.651 178.480 176.117 -0.479 0.000 1.085 248 I CA 1.242 62.154 61.300 -0.646 0.000 1.347 248 I CB -0.459 37.416 38.000 -0.208 0.000 1.044 248 I HN 0.220 nan 8.210 nan 0.000 0.408 249 I N -1.591 118.784 120.570 -0.325 0.000 3.251 249 I HA 0.104 4.277 4.170 0.005 0.000 0.277 249 I C 2.129 178.133 176.117 -0.190 0.000 1.268 249 I CA 1.129 62.274 61.300 -0.259 0.000 1.449 249 I CB -0.712 37.144 38.000 -0.240 0.000 1.083 249 I HN 0.096 nan 8.210 nan 0.000 0.464 250 G N 1.273 109.957 108.800 -0.193 0.000 2.453 250 G HA2 0.091 4.053 3.960 0.005 0.000 0.215 250 G HA3 0.091 4.053 3.960 0.005 0.000 0.215 250 G C 1.469 176.315 174.900 -0.090 0.000 1.147 250 G CA 0.495 45.528 45.100 -0.112 0.000 0.802 250 G HN 0.657 nan 8.290 nan 0.000 0.535 251 G N 0.228 108.891 108.800 -0.228 0.000 2.337 251 G HA2 -0.309 3.654 3.960 0.005 0.000 0.290 251 G HA3 -0.309 3.654 3.960 0.005 0.000 0.290 251 G C 0.373 175.373 174.900 0.166 0.000 1.003 251 G CA 0.739 45.781 45.100 -0.097 0.000 0.825 251 G HN 0.870 nan 8.290 nan 0.000 0.509 252 Q N -0.734 119.161 119.800 0.159 0.000 2.279 252 Q HA 0.607 4.950 4.340 0.005 0.000 0.256 252 Q C -0.348 175.808 176.000 0.261 0.000 0.937 252 Q CA -0.944 54.974 55.803 0.191 0.000 0.933 252 Q CB 2.350 31.167 28.738 0.132 0.000 1.189 252 Q HN 0.162 nan 8.270 nan 0.000 0.417 253 V N 4.348 124.355 119.914 0.154 0.000 2.350 253 V HA 0.332 4.454 4.120 0.005 0.000 0.276 253 V C -0.765 175.332 176.094 0.005 0.000 1.028 253 V CA -0.622 61.651 62.300 -0.046 0.000 0.860 253 V CB 0.123 31.855 31.823 -0.151 0.000 0.990 253 V HN 0.736 nan 8.190 nan 0.000 0.453 254 F N 5.902 125.741 119.950 -0.185 0.000 2.436 254 F HA 0.712 5.242 4.527 0.005 0.000 0.340 254 F C -0.724 174.976 175.800 -0.167 0.000 1.113 254 F CA -0.930 57.031 58.000 -0.065 0.000 1.022 254 F CB 1.040 40.034 39.000 -0.010 0.000 1.128 254 F HN 0.357 nan 8.300 nan 0.000 0.466 255 F N 6.048 125.590 119.950 -0.680 0.000 2.410 255 F HA 0.399 4.929 4.527 0.005 0.000 0.349 255 F C 1.194 176.511 175.800 -0.806 0.000 1.117 255 F CA -0.463 57.217 58.000 -0.534 0.000 1.104 255 F CB 1.468 40.238 39.000 -0.383 0.000 1.122 255 F HN 0.538 nan 8.300 nan 0.000 0.483 256 R N 0.547 120.926 120.500 -0.202 0.000 2.265 256 R HA 0.231 4.574 4.340 0.005 0.000 0.194 256 R C -0.142 176.141 176.300 -0.028 0.000 0.931 256 R CA 0.140 56.239 56.100 -0.002 0.000 1.032 256 R CB 0.190 30.589 30.300 0.165 0.000 0.980 256 R HN 0.451 nan 8.270 nan 0.000 0.497 257 Q N 1.625 121.388 119.800 -0.062 0.000 2.351 257 Q HA 0.264 4.607 4.340 0.005 0.000 0.273 257 Q C -0.978 174.969 176.000 -0.088 0.000 1.077 257 Q CA -1.219 54.544 55.803 -0.067 0.000 0.843 257 Q CB 2.234 30.919 28.738 -0.088 0.000 1.367 257 Q HN -0.076 nan 8.270 nan 0.000 0.449 258 R N 0.672 121.119 120.500 -0.089 0.000 2.446 258 R HA 0.262 4.604 4.340 0.005 0.000 0.314 258 R C -1.321 174.891 176.300 -0.147 0.000 1.003 258 R CA 0.332 56.366 56.100 -0.111 0.000 1.018 258 R CB -0.305 29.948 30.300 -0.077 0.000 0.945 258 R HN 0.315 nan 8.270 nan 0.000 0.419 259 V N 4.707 124.479 119.914 -0.237 0.000 2.709 259 V HA 0.362 4.485 4.120 0.005 0.000 0.308 259 V C -0.312 175.596 176.094 -0.309 0.000 1.062 259 V CA -0.638 61.477 62.300 -0.308 0.000 0.901 259 V CB 2.050 33.575 31.823 -0.498 0.000 1.003 259 V HN 1.000 nan 8.190 nan 0.000 0.425 260 S N 2.732 118.307 115.700 -0.208 0.000 2.563 260 S HA 0.063 4.536 4.470 0.005 0.000 0.284 260 S C 1.288 175.766 174.600 -0.202 0.000 1.331 260 S CA 0.284 58.403 58.200 -0.135 0.000 1.047 260 S CB 0.983 64.191 63.200 0.014 0.000 0.859 260 S HN 0.721 nan 8.310 nan 0.000 0.514 261 S N 1.702 117.326 115.700 -0.126 0.000 2.387 261 S HA -0.123 4.350 4.470 0.005 0.000 0.230 261 S C 1.884 176.463 174.600 -0.034 0.000 1.035 261 S CA 1.357 59.496 58.200 -0.102 0.000 1.014 261 S CB -0.433 62.736 63.200 -0.051 0.000 0.836 261 S HN 0.789 nan 8.310 nan 0.000 0.466 262 E N 0.192 120.413 120.200 0.035 0.000 2.107 262 E HA -0.083 4.269 4.350 0.005 0.000 0.191 262 E C 2.349 179.002 176.600 0.089 0.000 0.982 262 E CA 0.562 57.073 56.400 0.186 0.000 0.809 262 E CB -0.587 29.294 29.700 0.303 0.000 0.756 262 E HN 0.532 nan 8.360 nan 0.000 0.459 263 C N 1.291 120.412 119.300 -0.298 0.000 2.453 263 C HA -0.110 4.352 4.460 0.005 0.000 0.277 263 C C 2.663 177.346 174.990 -0.513 0.000 1.262 263 C CA 0.926 59.426 59.018 -0.864 0.000 1.718 263 C CB -0.742 26.309 27.740 -1.147 0.000 2.031 263 C HN 0.420 nan 8.230 nan 0.000 0.480 264 Q N -0.794 118.745 119.800 -0.436 0.000 2.096 264 Q HA -0.250 4.093 4.340 0.005 0.000 0.204 264 Q C 2.251 178.205 176.000 -0.076 0.000 0.982 264 Q CA 1.955 57.526 55.803 -0.386 0.000 0.850 264 Q CB -0.615 27.739 28.738 -0.640 0.000 0.901 264 Q HN 0.809 nan 8.270 nan 0.000 0.422 265 H N 0.870 119.884 119.070 -0.092 0.000 2.353 265 H HA -0.142 4.417 4.556 0.005 0.000 0.300 265 H C 2.071 177.430 175.328 0.052 0.000 1.090 265 H CA 1.398 57.463 56.048 0.029 0.000 1.327 265 H CB 0.004 29.828 29.762 0.103 0.000 1.383 265 H HN 0.207 nan 8.280 nan 0.000 0.508 266 L N 0.989 122.209 121.223 -0.004 0.000 2.083 266 L HA -0.094 4.249 4.340 0.005 0.000 0.209 266 L C 2.480 179.300 176.870 -0.084 0.000 1.083 266 L CA 1.210 55.946 54.840 -0.174 0.000 0.752 266 L CB -0.740 41.024 42.059 -0.492 0.000 0.899 266 L HN 0.273 nan 8.230 nan 0.000 0.433 267 I N -0.929 119.566 120.570 -0.126 0.000 2.202 267 I HA -0.266 3.907 4.170 0.005 0.000 0.242 267 I C 2.578 178.680 176.117 -0.026 0.000 1.091 267 I CA 1.090 62.336 61.300 -0.090 0.000 1.368 267 I CB -0.301 37.707 38.000 0.014 0.000 1.058 267 I HN 0.193 nan 8.210 nan 0.000 0.410 268 R N -0.462 120.056 120.500 0.029 0.000 2.120 268 R HA -0.226 4.117 4.340 0.005 0.000 0.234 268 R C 2.113 178.475 176.300 0.104 0.000 1.123 268 R CA 1.515 57.644 56.100 0.049 0.000 0.975 268 R CB -0.385 29.940 30.300 0.041 0.000 0.866 268 R HN 0.441 nan 8.270 nan 0.000 0.446 269 W N 0.816 122.020 121.300 -0.160 0.000 2.379 269 W HA -0.138 4.524 4.660 0.005 0.000 0.307 269 W C 1.937 178.451 176.519 -0.008 0.000 1.200 269 W CA 0.054 57.340 57.345 -0.099 0.000 1.297 269 W CB -0.812 28.568 29.460 -0.133 0.000 1.140 269 W HN 0.003 nan 8.180 nan 0.000 0.507 270 C N 0.116 119.447 119.300 0.051 0.000 2.422 270 C HA -0.120 4.343 4.460 0.005 0.000 0.279 270 C C 2.342 177.329 174.990 -0.006 0.000 1.305 270 C CA 0.720 59.713 59.018 -0.041 0.000 1.757 270 C CB -1.468 26.241 27.740 -0.053 0.000 1.962 270 C HN 0.103 nan 8.230 nan 0.000 0.499 271 L N 0.898 122.080 121.223 -0.068 0.000 2.783 271 L HA 0.268 4.611 4.340 0.005 0.000 0.236 271 L C 1.094 178.126 176.870 0.270 0.000 1.225 271 L CA -0.471 54.267 54.840 -0.169 0.000 1.026 271 L CB -0.717 41.073 42.059 -0.448 0.000 1.314 271 L HN 0.161 nan 8.230 nan 0.000 0.489 272 A N 0.109 123.106 122.820 0.295 0.000 2.511 272 A HA 0.166 4.489 4.320 0.005 0.000 0.242 272 A C 1.264 179.057 177.584 0.349 0.000 1.069 272 A CA -0.076 52.140 52.037 0.298 0.000 0.763 272 A CB 0.432 19.596 19.000 0.273 0.000 1.001 272 A HN 0.395 nan 8.150 nan 0.000 0.498 273 L N 1.633 123.002 121.223 0.243 0.000 2.056 273 L HA -0.061 4.281 4.340 0.005 0.000 0.207 273 L C 1.340 178.259 176.870 0.082 0.000 1.078 273 L CA 1.000 55.922 54.840 0.135 0.000 0.749 273 L CB -0.268 41.833 42.059 0.070 0.000 0.901 273 L HN 0.672 nan 8.230 nan 0.000 0.433 274 R N 0.414 120.978 120.500 0.107 0.000 2.316 274 R HA 0.071 4.413 4.340 0.005 0.000 0.314 274 R C -1.565 174.802 176.300 0.113 0.000 1.069 274 R CA -1.512 54.646 56.100 0.096 0.000 0.959 274 R CB 0.398 30.751 30.300 0.089 0.000 0.987 274 R HN -0.078 nan 8.270 nan 0.000 0.446 275 P HA -0.238 nan 4.420 nan 0.000 0.216 275 P C 1.126 178.473 177.300 0.079 0.000 1.150 275 P CA 1.494 64.654 63.100 0.100 0.000 0.843 275 P CB 0.202 31.962 31.700 0.100 0.000 0.787 276 S N -1.948 113.791 115.700 0.065 0.000 2.515 276 S HA -0.078 4.395 4.470 0.005 0.000 0.231 276 S C 1.401 176.059 174.600 0.098 0.000 0.987 276 S CA 0.845 59.078 58.200 0.055 0.000 0.936 276 S CB -0.891 62.331 63.200 0.036 0.000 0.766 276 S HN 0.071 nan 8.310 nan 0.000 0.528 277 D N 1.417 121.896 120.400 0.133 0.000 2.355 277 D HA 0.135 4.778 4.640 0.005 0.000 0.218 277 D C 0.652 177.113 176.300 0.267 0.000 1.004 277 D CA 0.253 54.380 54.000 0.210 0.000 0.880 277 D CB 0.049 40.972 40.800 0.205 0.000 0.911 277 D HN 0.496 nan 8.370 nan 0.000 0.528 278 R N 1.406 121.977 120.500 0.118 0.000 2.531 278 R HA 0.275 4.618 4.340 0.005 0.000 0.273 278 R C -2.166 173.972 176.300 -0.270 0.000 1.070 278 R CA -1.294 54.769 56.100 -0.061 0.000 1.112 278 R CB 0.365 30.661 30.300 -0.006 0.000 1.049 278 R HN -0.007 nan 8.270 nan 0.000 0.508 279 P HA 0.020 nan 4.420 nan 0.000 0.274 279 P C -0.383 176.667 177.300 -0.417 0.000 1.231 279 P CA -0.344 62.267 63.100 -0.814 0.000 0.790 279 P CB 0.744 31.561 31.700 -1.472 0.000 0.951 280 T N -1.344 113.037 114.554 -0.288 0.000 2.788 280 T HA 0.174 4.527 4.350 0.005 0.000 0.287 280 T C 1.158 175.735 174.700 -0.205 0.000 1.007 280 T CA -0.212 61.725 62.100 -0.272 0.000 1.005 280 T CB -0.125 68.666 68.868 -0.128 0.000 1.012 280 T HN 0.091 nan 8.240 nan 0.000 0.530 281 F N 0.093 120.004 119.950 -0.064 0.000 2.161 281 F HA 0.042 4.572 4.527 0.004 0.000 0.300 281 F C 2.625 178.378 175.800 -0.078 0.000 1.089 281 F CA 1.302 59.243 58.000 -0.099 0.000 1.282 281 F CB -0.969 37.959 39.000 -0.121 0.000 1.010 281 F HN 0.832 nan 8.300 nan 0.000 0.485 282 E N 0.579 120.856 120.200 0.129 0.000 2.051 282 E HA -0.233 4.120 4.350 0.005 0.000 0.192 282 E C 2.000 178.675 176.600 0.124 0.000 0.991 282 E CA 1.668 58.131 56.400 0.106 0.000 0.799 282 E CB -0.131 29.625 29.700 0.094 0.000 0.748 282 E HN 0.493 nan 8.360 nan 0.000 0.449 283 E N 0.302 120.557 120.200 0.093 0.000 2.110 283 E HA -0.187 4.166 4.350 0.005 0.000 0.193 283 E C 2.207 178.919 176.600 0.186 0.000 0.988 283 E CA 1.160 57.648 56.400 0.147 0.000 0.804 283 E CB -0.090 29.642 29.700 0.054 0.000 0.745 283 E HN 0.405 nan 8.360 nan 0.000 0.458 284 I N 1.157 121.773 120.570 0.076 0.000 2.113 284 I HA -0.322 3.851 4.170 0.005 0.000 0.238 284 I C 2.441 178.757 176.117 0.332 0.000 1.070 284 I CA 1.376 62.791 61.300 0.191 0.000 1.332 284 I CB -0.317 37.773 38.000 0.151 0.000 1.044 284 I HN 0.107 nan 8.210 nan 0.000 0.402 285 Q N 0.334 120.266 119.800 0.219 0.000 2.364 285 Q HA -0.156 4.187 4.340 0.005 0.000 0.209 285 Q C 1.233 177.481 176.000 0.414 0.000 0.977 285 Q CA 0.911 56.883 55.803 0.282 0.000 0.885 285 Q CB -0.139 28.583 28.738 -0.027 0.000 0.941 285 Q HN 0.479 nan 8.270 nan 0.000 0.464 286 N N -0.394 118.505 118.700 0.330 0.000 2.280 286 N HA -0.044 4.699 4.740 0.005 0.000 0.192 286 N C -0.078 175.619 175.510 0.312 0.000 1.109 286 N CA 0.164 53.387 53.050 0.288 0.000 0.855 286 N CB 0.134 38.757 38.487 0.227 0.000 0.974 286 N HN 0.273 nan 8.380 nan 0.000 0.482 287 H N 1.672 120.944 119.070 0.337 0.000 2.871 287 H HA 0.028 4.587 4.556 0.005 0.000 0.355 287 H C -1.450 174.051 175.328 0.288 0.000 1.092 287 H CA -0.772 55.499 56.048 0.372 0.000 1.420 287 H CB 1.530 31.587 29.762 0.492 0.000 1.400 287 H HN -0.073 nan 8.280 nan 0.000 0.604 288 P HA -0.160 nan 4.420 nan 0.000 0.216 288 P C 1.325 178.760 177.300 0.225 0.000 1.150 288 P CA 1.249 64.350 63.100 0.000 0.000 0.837 288 P CB -0.200 31.412 31.700 -0.147 0.000 0.786 289 W N -0.668 120.856 121.300 0.373 0.000 2.421 289 W HA -0.033 4.630 4.660 0.005 0.000 0.270 289 W C 1.569 178.234 176.519 0.242 0.000 1.233 289 W CA 1.270 58.795 57.345 0.300 0.000 1.226 289 W CB -0.450 29.203 29.460 0.321 0.000 1.121 289 W HN -0.166 nan 8.180 nan 0.000 0.579 290 M N 0.729 120.504 119.600 0.291 0.000 2.494 290 M HA 0.110 4.593 4.480 0.005 0.000 0.232 290 M C -0.082 176.207 176.300 -0.019 0.000 1.137 290 M CA 0.492 55.899 55.300 0.178 0.000 1.012 290 M CB -0.567 32.352 32.600 0.533 0.000 1.567 290 M HN -0.074 nan 8.290 nan 0.000 0.486 291 Q N 0.923 120.681 119.800 -0.071 0.000 2.293 291 Q HA 0.091 4.434 4.340 0.005 0.000 0.251 291 Q C -0.300 175.565 176.000 -0.225 0.000 0.930 291 Q CA -0.151 55.576 55.803 -0.126 0.000 0.893 291 Q CB 0.635 29.332 28.738 -0.068 0.000 1.215 291 Q HN 0.185 nan 8.270 nan 0.000 0.425 292 D N 0.017 120.269 120.400 -0.247 0.000 2.737 292 D HA -0.144 4.499 4.640 0.005 0.000 0.243 292 D C -0.783 175.346 176.300 -0.286 0.000 1.109 292 D CA 0.346 54.204 54.000 -0.236 0.000 0.702 292 D CB -1.327 39.372 40.800 -0.168 0.000 1.068 292 D HN 0.309 nan 8.370 nan 0.000 0.432 293 V N 0.498 120.168 119.914 -0.406 0.000 2.715 293 V HA 0.135 4.258 4.120 0.005 0.000 0.299 293 V C 0.991 176.915 176.094 -0.284 0.000 1.054 293 V CA -0.400 61.655 62.300 -0.409 0.000 1.077 293 V CB 0.851 32.259 31.823 -0.691 0.000 0.972 293 V HN 0.214 nan 8.190 nan 0.000 0.484 294 L N 6.496 127.605 121.223 -0.189 0.000 2.467 294 L HA 0.215 4.558 4.340 0.005 0.000 0.270 294 L C 0.330 177.137 176.870 -0.106 0.000 1.205 294 L CA -0.079 54.690 54.840 -0.118 0.000 0.828 294 L CB 0.293 42.317 42.059 -0.059 0.000 1.101 294 L HN 0.529 nan 8.230 nan 0.000 0.479 295 L N 3.139 124.317 121.223 -0.076 0.000 2.464 295 L HA 0.099 4.441 4.340 0.005 0.000 0.264 295 L C -1.334 175.531 176.870 -0.009 0.000 1.199 295 L CA -1.402 53.412 54.840 -0.043 0.000 0.818 295 L CB 0.124 42.160 42.059 -0.038 0.000 1.102 295 L HN 0.412 nan 8.230 nan 0.000 0.473 296 P HA -0.210 nan 4.420 nan 0.000 0.215 296 P C 1.263 178.566 177.300 0.005 0.000 1.157 296 P CA 0.968 64.082 63.100 0.024 0.000 0.874 296 P CB 0.205 31.913 31.700 0.013 0.000 0.790 297 Q N 0.148 119.945 119.800 -0.005 0.000 2.096 297 Q HA -0.200 4.143 4.340 0.005 0.000 0.204 297 Q C 2.015 177.995 176.000 -0.035 0.000 0.982 297 Q CA 1.791 57.589 55.803 -0.009 0.000 0.850 297 Q CB -0.816 27.926 28.738 0.006 0.000 0.901 297 Q HN 0.319 nan 8.270 nan 0.000 0.422 298 E N -1.242 118.940 120.200 -0.029 0.000 2.118 298 E HA -0.166 4.187 4.350 0.005 0.000 0.195 298 E C 1.851 178.429 176.600 -0.037 0.000 0.992 298 E CA 1.536 57.913 56.400 -0.038 0.000 0.804 298 E CB -0.039 29.640 29.700 -0.035 0.000 0.741 298 E HN 0.388 nan 8.360 nan 0.000 0.458 299 T N 0.868 115.418 114.554 -0.007 0.000 2.737 299 T HA -0.130 4.223 4.350 0.005 0.000 0.265 299 T C 2.053 176.751 174.700 -0.004 0.000 1.038 299 T CA 1.185 63.316 62.100 0.052 0.000 1.144 299 T CB -0.238 68.668 68.868 0.064 0.000 0.866 299 T HN 0.253 nan 8.240 nan 0.000 0.434 300 A N 1.563 124.313 122.820 -0.117 0.000 1.908 300 A HA -0.163 4.160 4.320 0.005 0.000 0.218 300 A C 2.211 179.402 177.584 -0.654 0.000 1.181 300 A CA 1.822 53.636 52.037 -0.372 0.000 0.627 300 A CB -0.614 18.122 19.000 -0.440 0.000 0.818 300 A HN 0.561 nan 8.150 nan 0.000 0.445 301 E N -0.415 119.523 120.200 -0.437 0.000 2.051 301 E HA -0.141 4.211 4.350 0.005 0.000 0.192 301 E C 1.892 178.413 176.600 -0.133 0.000 0.991 301 E CA 1.429 57.705 56.400 -0.207 0.000 0.799 301 E CB -0.253 29.419 29.700 -0.047 0.000 0.748 301 E HN 0.708 nan 8.360 nan 0.000 0.449 302 I N 0.013 120.484 120.570 -0.165 0.000 2.286 302 I HA -0.216 3.956 4.170 0.005 0.000 0.245 302 I C 2.035 177.933 176.117 -0.364 0.000 1.104 302 I CA 1.032 62.159 61.300 -0.289 0.000 1.397 302 I CB -0.073 37.669 38.000 -0.431 0.000 1.072 302 I HN 0.203 nan 8.210 nan 0.000 0.417 303 H N -1.019 118.013 119.070 -0.062 0.000 3.017 303 H HA 0.325 4.883 4.556 0.005 0.000 0.255 303 H C 1.827 177.182 175.328 0.044 0.000 0.990 303 H CA 0.528 56.564 56.048 -0.021 0.000 1.205 303 H CB 1.161 30.888 29.762 -0.058 0.000 1.460 303 H HN 0.253 nan 8.280 nan 0.000 0.478 304 L N -0.754 120.533 121.223 0.106 0.000 2.653 304 L HA 0.175 4.517 4.340 0.005 0.000 0.230 304 L C 0.744 177.726 176.870 0.185 0.000 1.055 304 L CA 0.073 55.010 54.840 0.162 0.000 0.880 304 L CB 0.200 42.338 42.059 0.131 0.000 1.195 304 L HN 0.122 nan 8.230 nan 0.000 0.492 305 H N 0.000 119.119 119.070 0.082 0.000 2.539 305 H HA 0.000 4.559 4.556 0.005 0.000 0.296 305 H CA 0.000 56.079 56.048 0.052 0.000 1.023 305 H CB 0.000 29.781 29.762 0.031 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496