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 2o3p_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 0.000 177.338 177.300 0.063 0.000 1.155 33 P CA 0.000 63.132 63.100 0.054 0.000 0.800 33 P CB 0.000 31.749 31.700 0.081 0.000 0.726 34 L N 0.109 121.395 121.223 0.104 0.000 0.584 34 L HA -0.148 4.193 4.340 0.001 0.000 0.356 34 L C 1.075 177.860 176.870 -0.141 0.000 0.992 34 L CA 1.405 56.245 54.840 -0.001 0.000 1.223 34 L CB -0.489 41.552 42.059 -0.030 0.000 0.009 34 L HN 0.651 nan 8.230 nan 0.000 0.091 35 E N 0.432 120.412 120.200 -0.367 0.000 2.396 35 E HA -0.132 4.219 4.350 0.001 0.000 0.200 35 E C 1.633 178.151 176.600 -0.137 0.000 1.023 35 E CA 1.390 57.521 56.400 -0.447 0.000 0.857 35 E CB -0.328 29.136 29.700 -0.394 0.000 0.775 35 E HN 0.613 nan 8.360 nan 0.000 0.525 36 S N 0.159 115.798 115.700 -0.103 0.000 2.528 36 S HA -0.207 4.263 4.470 0.001 0.000 0.244 36 S C 1.483 176.025 174.600 -0.096 0.000 0.982 36 S CA 1.020 59.178 58.200 -0.070 0.000 0.953 36 S CB -0.312 62.852 63.200 -0.060 0.000 0.754 36 S HN 0.492 nan 8.310 nan 0.000 0.529 37 Q N -0.532 119.178 119.800 -0.151 0.000 2.482 37 Q HA 0.112 4.453 4.340 0.001 0.000 0.209 37 Q C -0.741 174.861 176.000 -0.664 0.000 0.961 37 Q CA 0.513 56.091 55.803 -0.375 0.000 0.945 37 Q CB 0.055 28.509 28.738 -0.473 0.000 1.012 37 Q HN 0.657 nan 8.270 nan 0.000 0.515 38 Y N -0.261 120.015 120.300 -0.040 0.000 2.512 38 Y HA 0.308 4.859 4.550 0.001 0.000 0.348 38 Y C -0.463 175.419 175.900 -0.031 0.000 0.990 38 Y CA -1.364 56.721 58.100 -0.025 0.000 1.033 38 Y CB 1.640 40.086 38.460 -0.023 0.000 1.259 38 Y HN -0.190 nan 8.280 nan 0.000 0.461 39 Q N 2.034 121.918 119.800 0.140 0.000 2.347 39 Q HA 0.612 4.952 4.340 0.001 0.000 0.262 39 Q C -1.692 174.360 176.000 0.087 0.000 0.980 39 Q CA -0.658 55.191 55.803 0.076 0.000 0.867 39 Q CB 1.173 29.941 28.738 0.050 0.000 1.242 39 Q HN 0.604 nan 8.270 nan 0.000 0.453 40 V N 4.034 123.976 119.914 0.048 0.000 2.614 40 V HA 0.540 4.660 4.120 0.001 0.000 0.291 40 V C 0.841 176.974 176.094 0.065 0.000 1.049 40 V CA 0.430 62.750 62.300 0.033 0.000 1.038 40 V CB 0.917 32.700 31.823 -0.066 0.000 0.980 40 V HN 0.931 nan 8.190 nan 0.000 0.481 41 G N 4.747 113.616 108.800 0.115 0.000 3.119 41 G HA2 0.671 4.631 3.960 0.001 0.000 0.206 41 G HA3 0.671 4.631 3.960 0.001 0.000 0.206 41 G C -2.902 172.110 174.900 0.186 0.000 1.313 41 G CA -1.363 43.810 45.100 0.122 0.000 1.010 41 G HN 0.572 nan 8.290 nan 0.000 0.578 42 P HA 0.196 nan 4.420 nan 0.000 0.268 42 P C -0.353 177.012 177.300 0.108 0.000 1.208 42 P CA -0.381 62.790 63.100 0.118 0.000 0.777 42 P CB 0.562 32.300 31.700 0.064 0.000 0.875 43 L N 3.038 124.242 121.223 -0.032 0.000 2.361 43 L HA 0.082 4.423 4.340 0.001 0.000 0.278 43 L C 0.658 177.432 176.870 -0.160 0.000 1.113 43 L CA 0.507 55.141 54.840 -0.344 0.000 0.849 43 L CB -0.284 41.493 42.059 -0.471 0.000 1.155 43 L HN 0.346 nan 8.230 nan 0.000 0.452 44 L N 4.702 125.849 121.223 -0.127 0.000 2.162 44 L HA 0.376 4.716 4.340 0.001 0.000 0.205 44 L C 1.109 177.970 176.870 -0.015 0.000 1.086 44 L CA 0.652 55.472 54.840 -0.035 0.000 0.778 44 L CB -0.451 41.610 42.059 0.003 0.000 0.928 44 L HN 0.848 nan 8.230 nan 0.000 0.446 45 G N -1.283 107.515 108.800 -0.003 0.000 2.506 45 G HA2 0.462 4.423 3.960 0.001 0.000 0.292 45 G HA3 0.462 4.423 3.960 0.001 0.000 0.292 45 G C -1.700 173.271 174.900 0.119 0.000 1.425 45 G CA 0.152 45.315 45.100 0.104 0.000 0.788 45 G HN -0.024 nan 8.290 nan 0.000 0.490 46 S N -1.147 114.588 115.700 0.058 0.000 2.535 46 S HA 0.934 5.404 4.470 0.001 0.000 0.272 46 S C -0.058 174.201 174.600 -0.569 0.000 1.149 46 S CA 0.693 58.722 58.200 -0.285 0.000 0.888 46 S CB 1.605 64.682 63.200 -0.205 0.000 1.110 46 S HN 2.575 nan 8.310 nan 0.000 0.463 47 G N 1.192 109.323 108.800 -1.116 0.000 2.474 47 G HA2 0.505 4.465 3.960 0.001 0.000 0.234 47 G HA3 0.505 4.465 3.960 0.001 0.000 0.234 47 G C 0.603 175.058 174.900 -0.742 0.000 1.204 47 G CA 0.091 44.684 45.100 -0.845 0.000 0.939 47 G HN 1.497 nan 8.290 nan 0.000 0.491 48 G N -0.135 108.402 108.800 -0.439 0.000 2.559 48 G HA2 0.163 4.124 3.960 0.001 0.000 0.216 48 G HA3 0.163 4.124 3.960 0.001 0.000 0.216 48 G C 1.277 176.077 174.900 -0.165 0.000 1.126 48 G CA 1.601 46.567 45.100 -0.224 0.000 0.778 48 G HN 0.808 nan 8.290 nan 0.000 0.543 49 F N -0.290 119.621 119.950 -0.065 0.000 2.765 49 F HA 0.515 5.043 4.527 0.001 0.000 0.302 49 F C 1.182 176.965 175.800 -0.028 0.000 1.111 49 F CA -0.716 57.249 58.000 -0.059 0.000 1.359 49 F CB -0.306 38.658 39.000 -0.059 0.000 1.097 49 F HN 0.313 nan 8.300 nan 0.000 0.577 50 G N 0.438 109.061 108.800 -0.296 0.000 2.482 50 G HA2 -0.047 3.914 3.960 0.001 0.000 0.214 50 G HA3 -0.047 3.914 3.960 0.001 0.000 0.214 50 G C -0.829 173.968 174.900 -0.171 0.000 1.271 50 G CA -0.450 44.575 45.100 -0.125 0.000 0.944 50 G HN 0.406 nan 8.290 nan 0.000 0.568 51 S N -0.519 115.216 115.700 0.059 0.000 2.552 51 S HA 0.647 5.117 4.470 0.001 0.000 0.314 51 S C -0.177 174.563 174.600 0.234 0.000 1.099 51 S CA -0.398 57.840 58.200 0.063 0.000 1.070 51 S CB 1.799 65.030 63.200 0.052 0.000 0.998 51 S HN 1.163 nan 8.310 nan 0.000 0.474 52 V N 4.499 124.510 119.914 0.162 0.000 2.417 52 V HA 0.497 4.617 4.120 0.001 0.000 0.291 52 V C -1.273 174.856 176.094 0.058 0.000 1.024 52 V CA -0.636 61.791 62.300 0.210 0.000 0.861 52 V CB 0.651 32.589 31.823 0.190 0.000 0.985 52 V HN 0.798 nan 8.190 nan 0.000 0.436 53 Y N 1.551 121.928 120.300 0.128 0.000 2.487 53 Y HA 0.559 5.110 4.550 0.001 0.000 0.337 53 Y C 0.743 176.684 175.900 0.067 0.000 1.076 53 Y CA -0.616 57.537 58.100 0.089 0.000 1.115 53 Y CB 2.005 40.522 38.460 0.094 0.000 1.235 53 Y HN 0.585 nan 8.280 nan 0.000 0.468 54 S N 0.601 116.429 115.700 0.214 0.000 2.580 54 S HA 0.768 5.238 4.470 0.001 0.000 0.274 54 S C 0.002 174.693 174.600 0.150 0.000 1.329 54 S CA 0.187 58.470 58.200 0.139 0.000 1.036 54 S CB 0.185 63.445 63.200 0.100 0.000 0.919 54 S HN 0.992 nan 8.310 nan 0.000 0.515 55 G N 2.163 111.034 108.800 0.117 0.000 2.649 55 G HA2 0.658 4.619 3.960 0.001 0.000 0.290 55 G HA3 0.658 4.619 3.960 0.001 0.000 0.290 55 G C -1.857 173.122 174.900 0.130 0.000 1.426 55 G CA -0.656 44.518 45.100 0.122 0.000 0.794 55 G HN 0.732 nan 8.290 nan 0.000 0.483 56 I N 0.446 121.113 120.570 0.162 0.000 2.548 56 I HA 0.372 4.543 4.170 0.001 0.000 0.287 56 I C 0.210 176.437 176.117 0.184 0.000 1.103 56 I CA -0.712 60.674 61.300 0.144 0.000 1.049 56 I CB 2.322 40.372 38.000 0.083 0.000 1.232 56 I HN 0.372 nan 8.210 nan 0.000 0.429 57 R N 4.638 125.250 120.500 0.185 0.000 2.421 57 R HA 0.149 4.490 4.340 0.001 0.000 0.305 57 R C 0.660 176.917 176.300 -0.071 0.000 1.039 57 R CA 0.056 56.163 56.100 0.011 0.000 1.003 57 R CB 0.984 31.305 30.300 0.035 0.000 0.959 57 R HN 0.582 nan 8.270 nan 0.000 0.427 58 V N 3.249 123.069 119.914 -0.157 0.000 2.515 58 V HA -0.245 3.875 4.120 0.001 0.000 0.250 58 V C 2.245 178.287 176.094 -0.088 0.000 1.058 58 V CA 2.288 64.528 62.300 -0.100 0.000 1.064 58 V CB -0.189 31.568 31.823 -0.110 0.000 0.675 58 V HN 0.949 nan 8.190 nan 0.000 0.461 59 S N 1.021 116.650 115.700 -0.119 0.000 2.419 59 S HA -0.163 4.308 4.470 0.001 0.000 0.233 59 S C 1.191 175.762 174.600 -0.049 0.000 1.016 59 S CA 1.408 59.559 58.200 -0.082 0.000 0.974 59 S CB -0.180 62.964 63.200 -0.093 0.000 0.786 59 S HN 0.824 nan 8.310 nan 0.000 0.492 60 D N -0.711 119.666 120.400 -0.039 0.000 2.783 60 D HA 0.095 4.735 4.640 0.001 0.000 0.306 60 D C -0.336 175.962 176.300 -0.004 0.000 1.633 60 D CA -0.471 53.519 54.000 -0.017 0.000 0.796 60 D CB -1.427 39.366 40.800 -0.011 0.000 1.230 60 D HN 0.127 nan 8.370 nan 0.000 0.441 61 N N 0.575 119.273 118.700 -0.003 0.000 2.678 61 N HA -0.212 4.528 4.740 0.001 0.000 0.249 61 N C -0.196 175.330 175.510 0.027 0.000 1.119 61 N CA 0.355 53.413 53.050 0.013 0.000 0.718 61 N CB -1.187 37.306 38.487 0.010 0.000 1.060 61 N HN 0.436 nan 8.380 nan 0.000 0.552 62 L N 1.384 122.628 121.223 0.036 0.000 2.410 62 L HA 0.291 4.632 4.340 0.001 0.000 0.273 62 L C -1.912 175.002 176.870 0.073 0.000 1.144 62 L CA -0.993 53.878 54.840 0.050 0.000 0.863 62 L CB 0.395 42.490 42.059 0.060 0.000 1.140 62 L HN -0.121 nan 8.230 nan 0.000 0.463 63 P HA 0.200 nan 4.420 nan 0.000 0.268 63 P C -1.320 176.024 177.300 0.074 0.000 1.204 63 P CA -0.035 63.103 63.100 0.063 0.000 0.768 63 P CB 0.905 32.629 31.700 0.041 0.000 0.842 64 V N -0.324 119.641 119.914 0.086 0.000 3.159 64 V HA 0.938 5.058 4.120 0.001 0.000 0.308 64 V C -1.025 175.102 176.094 0.054 0.000 1.190 64 V CA -1.579 60.764 62.300 0.071 0.000 1.037 64 V CB 1.846 33.725 31.823 0.094 0.000 1.060 64 V HN 0.524 nan 8.190 nan 0.000 0.437 65 A N 2.427 125.268 122.820 0.034 0.000 2.330 65 A HA 0.922 5.242 4.320 0.001 0.000 0.327 65 A C -0.692 176.914 177.584 0.037 0.000 1.155 65 A CA -0.694 51.374 52.037 0.051 0.000 0.803 65 A CB 0.901 19.924 19.000 0.039 0.000 1.208 65 A HN 0.927 nan 8.150 nan 0.000 0.477 66 I N 2.236 122.862 120.570 0.093 0.000 2.382 66 I HA 0.301 4.471 4.170 0.001 0.000 0.285 66 I C 0.085 176.313 176.117 0.185 0.000 1.007 66 I CA -0.291 61.045 61.300 0.060 0.000 1.142 66 I CB 1.580 39.596 38.000 0.028 0.000 1.289 66 I HN 0.647 nan 8.210 nan 0.000 0.453 67 K N 5.867 126.322 120.400 0.092 0.000 2.240 67 K HA 0.429 4.750 4.320 0.001 0.000 0.271 67 K C -1.009 175.633 176.600 0.069 0.000 1.018 67 K CA -0.630 55.755 56.287 0.163 0.000 0.874 67 K CB 0.666 33.241 32.500 0.126 0.000 1.098 67 K HN 0.498 nan 8.250 nan 0.000 0.458 68 H N 1.347 120.523 119.070 0.178 0.000 2.467 68 H HA 0.352 4.908 4.556 0.001 0.000 0.326 68 H C -0.912 174.486 175.328 0.117 0.000 1.094 68 H CA -0.516 55.620 56.048 0.147 0.000 1.253 68 H CB 1.629 31.479 29.762 0.148 0.000 1.439 68 H HN 0.142 nan 8.280 nan 0.000 0.479 69 V N 3.296 123.328 119.914 0.196 0.000 2.483 69 V HA 0.148 4.269 4.120 0.001 0.000 0.297 69 V C 0.091 176.267 176.094 0.137 0.000 1.027 69 V CA -0.934 61.441 62.300 0.125 0.000 0.855 69 V CB 1.653 33.514 31.823 0.064 0.000 0.995 69 V HN 0.793 nan 8.190 nan 0.000 0.424 70 E N 3.120 123.379 120.200 0.098 0.000 2.360 70 E HA 0.157 4.507 4.350 0.001 0.000 0.269 70 E C 0.722 177.398 176.600 0.127 0.000 1.022 70 E CA -0.164 56.297 56.400 0.102 0.000 0.887 70 E CB 0.983 30.724 29.700 0.068 0.000 0.990 70 E HN 0.501 nan 8.360 nan 0.000 0.426 71 K N 2.384 122.895 120.400 0.185 0.000 2.097 71 K HA -0.170 4.150 4.320 0.001 0.000 0.206 71 K C 0.982 177.757 176.600 0.292 0.000 1.049 71 K CA 1.233 57.706 56.287 0.309 0.000 0.933 71 K CB 0.072 32.788 32.500 0.360 0.000 0.717 71 K HN 0.454 nan 8.250 nan 0.000 0.442 72 D N 0.390 120.900 120.400 0.185 0.000 2.178 72 D HA -0.121 4.520 4.640 0.001 0.000 0.201 72 D C 1.613 177.986 176.300 0.120 0.000 0.980 72 D CA 1.076 55.164 54.000 0.147 0.000 0.842 72 D CB -0.000 40.855 40.800 0.092 0.000 0.948 72 D HN 0.142 nan 8.370 nan 0.000 0.472 73 R N -0.186 120.363 120.500 0.081 0.000 2.310 73 R HA 0.213 4.554 4.340 0.001 0.000 0.202 73 R C 0.373 176.671 176.300 -0.003 0.000 0.933 73 R CA -0.075 56.044 56.100 0.032 0.000 1.054 73 R CB 0.484 30.785 30.300 0.001 0.000 0.985 73 R HN 0.192 nan 8.270 nan 0.000 0.489 74 I N 1.519 122.085 120.570 -0.007 0.000 2.396 74 I HA -0.043 4.128 4.170 0.001 0.000 0.289 74 I C 1.237 177.340 176.117 -0.025 0.000 1.056 74 I CA 0.077 61.273 61.300 -0.174 0.000 1.365 74 I CB 1.718 39.384 38.000 -0.556 0.000 1.407 74 I HN 0.071 nan 8.210 nan 0.000 0.509 75 S N 2.502 118.170 115.700 -0.054 0.000 2.468 75 S HA 0.082 4.553 4.470 0.001 0.000 0.226 75 S C 0.402 175.061 174.600 0.098 0.000 1.051 75 S CA -0.128 58.110 58.200 0.063 0.000 0.943 75 S CB 0.052 63.262 63.200 0.018 0.000 0.810 75 S HN 0.591 nan 8.310 nan 0.000 0.509 76 D N 0.971 121.335 120.400 -0.060 0.000 2.373 76 D HA 0.486 5.127 4.640 0.001 0.000 0.227 76 D C -1.504 174.711 176.300 -0.142 0.000 1.091 76 D CA -0.354 53.629 54.000 -0.028 0.000 0.840 76 D CB 0.505 41.265 40.800 -0.066 0.000 1.060 76 D HN 0.266 nan 8.370 nan 0.000 0.502 77 W N 2.007 123.267 121.300 -0.066 0.000 2.497 77 W HA 0.719 5.380 4.660 0.001 0.000 0.359 77 W C 0.821 177.284 176.519 -0.095 0.000 1.131 77 W CA -0.520 56.768 57.345 -0.094 0.000 1.280 77 W CB 1.583 31.003 29.460 -0.067 0.000 1.319 77 W HN 0.353 nan 8.180 nan 0.000 0.626 78 G N 0.022 108.894 108.800 0.121 0.000 3.022 78 G HA2 0.735 4.696 3.960 0.001 0.000 0.284 78 G HA3 0.735 4.696 3.960 0.001 0.000 0.284 78 G C -1.757 173.160 174.900 0.029 0.000 1.375 78 G CA -0.993 44.124 45.100 0.028 0.000 0.902 78 G HN 0.361 nan 8.290 nan 0.000 0.538 79 E N -0.399 119.797 120.200 -0.007 0.000 2.272 79 E HA 0.555 4.905 4.350 0.001 0.000 0.269 79 E C -0.783 175.803 176.600 -0.024 0.000 0.877 79 E CA -0.707 55.692 56.400 -0.001 0.000 0.755 79 E CB 2.809 32.516 29.700 0.012 0.000 1.192 79 E HN 0.290 nan 8.360 nan 0.000 0.422 80 L N 3.559 124.774 121.223 -0.014 0.000 2.399 80 L HA 0.243 4.584 4.340 0.001 0.000 0.266 80 L C -1.335 175.545 176.870 0.018 0.000 1.114 80 L CA -1.939 52.899 54.840 -0.004 0.000 0.804 80 L CB 0.668 42.748 42.059 0.035 0.000 1.146 80 L HN 0.423 nan 8.230 nan 0.000 0.451 81 P HA -0.236 nan 4.420 nan 0.000 0.222 81 P C 0.563 177.879 177.300 0.027 0.000 1.154 81 P CA 1.642 64.754 63.100 0.019 0.000 0.874 81 P CB -0.115 31.598 31.700 0.022 0.000 0.787 82 N N -2.143 116.582 118.700 0.042 0.000 2.370 82 N HA 0.093 4.834 4.740 0.001 0.000 0.198 82 N C 0.693 176.230 175.510 0.046 0.000 1.156 82 N CA 0.649 53.726 53.050 0.045 0.000 0.839 82 N CB -0.167 38.354 38.487 0.057 0.000 0.989 82 N HN 0.114 nan 8.380 nan 0.000 0.468 83 G N 0.882 109.707 108.800 0.041 0.000 2.289 83 G HA2 -0.221 3.740 3.960 0.001 0.000 0.280 83 G HA3 -0.221 3.740 3.960 0.001 0.000 0.280 83 G C -0.411 174.523 174.900 0.057 0.000 1.089 83 G CA 0.135 45.258 45.100 0.039 0.000 0.939 83 G HN 0.388 nan 8.290 nan 0.000 0.499 84 T N -0.106 114.493 114.554 0.076 0.000 2.807 84 T HA 0.560 4.910 4.350 0.001 0.000 0.279 84 T C 0.437 175.198 174.700 0.102 0.000 0.993 84 T CA -0.725 61.444 62.100 0.115 0.000 0.970 84 T CB 1.708 70.685 68.868 0.182 0.000 0.950 84 T HN 0.417 nan 8.240 nan 0.000 0.441 85 R N 2.296 122.877 120.500 0.134 0.000 2.288 85 R HA 0.472 4.813 4.340 0.001 0.000 0.330 85 R C -0.002 176.460 176.300 0.270 0.000 1.069 85 R CA -0.292 55.911 56.100 0.172 0.000 0.941 85 R CB 0.072 30.427 30.300 0.092 0.000 0.998 85 R HN 0.574 nan 8.270 nan 0.000 0.452 86 V N 1.697 121.648 119.914 0.060 0.000 3.074 86 V HA 0.688 4.808 4.120 0.001 0.000 0.314 86 V C -2.650 173.125 176.094 -0.532 0.000 1.117 86 V CA -3.266 58.774 62.300 -0.434 0.000 1.014 86 V CB 2.152 33.536 31.823 -0.731 0.000 1.057 86 V HN 0.506 nan 8.190 nan 0.000 0.438 87 P HA 0.164 nan 4.420 nan 0.000 0.266 87 P C 0.593 177.561 177.300 -0.553 0.000 1.195 87 P CA -0.121 62.423 63.100 -0.927 0.000 0.768 87 P CB 0.444 31.597 31.700 -0.911 0.000 0.838 88 M N 3.319 122.677 119.600 -0.403 0.000 2.144 88 M HA -0.230 4.250 4.480 0.001 0.000 0.260 88 M C 1.786 177.937 176.300 -0.250 0.000 1.067 88 M CA 1.837 56.989 55.300 -0.247 0.000 1.095 88 M CB -1.215 31.286 32.600 -0.166 0.000 1.365 88 M HN 0.495 nan 8.290 nan 0.000 0.406 89 E N -0.953 119.081 120.200 -0.276 0.000 2.114 89 E HA -0.213 4.137 4.350 0.001 0.000 0.199 89 E C 1.727 178.168 176.600 -0.266 0.000 1.008 89 E CA 2.031 58.302 56.400 -0.216 0.000 0.810 89 E CB -0.126 29.453 29.700 -0.202 0.000 0.739 89 E HN 0.444 nan 8.360 nan 0.000 0.456 90 V N 0.190 119.873 119.914 -0.384 0.000 2.358 90 V HA -0.229 3.892 4.120 0.001 0.000 0.246 90 V C 2.406 178.293 176.094 -0.344 0.000 1.047 90 V CA 1.402 63.436 62.300 -0.443 0.000 1.035 90 V CB -0.235 31.129 31.823 -0.766 0.000 0.658 90 V HN 0.211 nan 8.190 nan 0.000 0.452 91 V N 0.018 119.749 119.914 -0.304 0.000 2.287 91 V HA -0.276 3.844 4.120 0.001 0.000 0.248 91 V C 2.298 178.287 176.094 -0.175 0.000 1.053 91 V CA 2.120 64.296 62.300 -0.206 0.000 1.027 91 V CB -0.565 31.163 31.823 -0.158 0.000 0.646 91 V HN 0.450 nan 8.190 nan 0.000 0.447 92 L N -1.034 120.077 121.223 -0.186 0.000 2.093 92 L HA -0.151 4.189 4.340 0.001 0.000 0.208 92 L C 2.409 179.079 176.870 -0.333 0.000 1.085 92 L CA 1.327 56.050 54.840 -0.195 0.000 0.755 92 L CB -0.538 41.448 42.059 -0.122 0.000 0.904 92 L HN 0.291 nan 8.230 nan 0.000 0.435 93 L N -0.239 120.760 121.223 -0.373 0.000 2.056 93 L HA -0.206 4.135 4.340 0.001 0.000 0.207 93 L C 2.670 179.401 176.870 -0.232 0.000 1.078 93 L CA 1.380 55.978 54.840 -0.402 0.000 0.749 93 L CB -0.355 41.528 42.059 -0.294 0.000 0.901 93 L HN 0.195 nan 8.230 nan 0.000 0.433 94 K N 0.029 120.330 120.400 -0.166 0.000 2.097 94 K HA -0.187 4.133 4.320 0.001 0.000 0.206 94 K C 2.087 178.640 176.600 -0.078 0.000 1.049 94 K CA 1.288 57.522 56.287 -0.087 0.000 0.933 94 K CB -0.039 32.425 32.500 -0.060 0.000 0.717 94 K HN 0.242 nan 8.250 nan 0.000 0.442 95 K N 0.547 120.883 120.400 -0.106 0.000 2.211 95 K HA -0.081 4.240 4.320 0.001 0.000 0.203 95 K C 1.769 178.316 176.600 -0.087 0.000 1.050 95 K CA 1.274 57.509 56.287 -0.086 0.000 0.945 95 K CB 0.184 32.632 32.500 -0.086 0.000 0.732 95 K HN 0.122 nan 8.250 nan 0.000 0.451 96 V N -2.706 117.142 119.914 -0.111 0.000 3.621 96 V HA 0.181 4.302 4.120 0.001 0.000 0.285 96 V C 0.175 176.340 176.094 0.118 0.000 1.346 96 V CA -0.391 61.903 62.300 -0.010 0.000 1.104 96 V CB 0.677 32.459 31.823 -0.068 0.000 0.913 96 V HN -0.104 nan 8.190 nan 0.000 0.432 97 S N 2.325 118.037 115.700 0.020 0.000 2.430 97 S HA 0.773 5.244 4.470 0.001 0.000 0.289 97 S C 0.069 174.705 174.600 0.061 0.000 1.143 97 S CA 0.430 58.648 58.200 0.029 0.000 1.067 97 S CB 0.830 64.020 63.200 -0.018 0.000 0.964 97 S HN 1.120 nan 8.310 nan 0.000 0.485 98 S N 1.736 117.482 115.700 0.076 0.000 2.655 98 S HA 0.475 4.946 4.470 0.001 0.000 0.263 98 S C 1.091 175.729 174.600 0.064 0.000 1.091 98 S CA -0.430 57.816 58.200 0.077 0.000 0.865 98 S CB 0.005 63.273 63.200 0.114 0.000 1.146 98 S HN 0.676 nan 8.310 nan 0.000 0.482 99 G N 0.902 109.740 108.800 0.064 0.000 2.728 99 G HA2 -0.218 3.742 3.960 0.001 0.000 0.224 99 G HA3 -0.218 3.742 3.960 0.001 0.000 0.224 99 G C 0.487 175.418 174.900 0.052 0.000 1.139 99 G CA 1.601 46.733 45.100 0.053 0.000 0.761 99 G HN 0.930 nan 8.290 nan 0.000 0.621 100 F N 2.263 122.130 119.950 -0.138 0.000 2.607 100 F HA 0.296 4.824 4.527 0.001 0.000 0.374 100 F C 1.567 177.238 175.800 -0.214 0.000 1.104 100 F CA -0.329 57.527 58.000 -0.240 0.000 1.296 100 F CB 1.002 39.675 39.000 -0.546 0.000 1.085 100 F HN 0.064 nan 8.300 nan 0.000 0.584 101 S N 2.375 117.541 115.700 -0.889 0.000 2.557 101 S HA 0.173 4.643 4.470 0.001 0.000 0.223 101 S C 1.686 175.760 174.600 -0.877 0.000 0.969 101 S CA 0.092 57.885 58.200 -0.678 0.000 0.927 101 S CB 0.009 62.975 63.200 -0.391 0.000 0.806 101 S HN 0.809 nan 8.310 nan 0.000 0.489 102 G N 1.002 108.767 108.800 -1.724 0.000 2.744 102 G HA2 0.273 4.233 3.960 0.001 0.000 0.211 102 G HA3 0.273 4.233 3.960 0.001 0.000 0.211 102 G C 0.198 174.924 174.900 -0.289 0.000 1.143 102 G CA 0.282 44.837 45.100 -0.908 0.000 0.788 102 G HN 0.445 nan 8.290 nan 0.000 0.534 103 V N 1.788 121.570 119.914 -0.221 0.000 2.656 103 V HA 0.317 4.437 4.120 0.001 0.000 0.307 103 V C -0.118 175.954 176.094 -0.036 0.000 1.051 103 V CA -1.260 61.053 62.300 0.021 0.000 0.893 103 V CB 2.182 34.116 31.823 0.185 0.000 0.999 103 V HN -0.008 nan 8.190 nan 0.000 0.426 104 I N 4.104 124.685 120.570 0.018 0.000 2.683 104 I HA 0.152 4.322 4.170 0.001 0.000 0.286 104 I C 0.860 176.970 176.117 -0.011 0.000 1.175 104 I CA 0.526 61.820 61.300 -0.009 0.000 1.429 104 I CB 0.204 38.212 38.000 0.013 0.000 1.371 104 I HN 0.595 nan 8.210 nan 0.000 0.569 105 R N 4.528 125.011 120.500 -0.029 0.000 2.404 105 R HA 0.357 4.698 4.340 0.001 0.000 0.291 105 R C -0.531 175.760 176.300 -0.015 0.000 1.025 105 R CA -0.982 55.102 56.100 -0.027 0.000 0.991 105 R CB 1.253 31.540 30.300 -0.021 0.000 1.053 105 R HN 0.330 nan 8.270 nan 0.000 0.479 106 L N 4.504 125.714 121.223 -0.021 0.000 2.313 106 L HA 0.135 4.476 4.340 0.001 0.000 0.282 106 L C 0.340 177.229 176.870 0.031 0.000 1.092 106 L CA 0.527 55.370 54.840 0.006 0.000 0.831 106 L CB 0.706 42.762 42.059 -0.004 0.000 1.159 106 L HN 0.709 nan 8.230 nan 0.000 0.442 107 L N 2.959 124.208 121.223 0.044 0.000 2.298 107 L HA 0.361 4.701 4.340 0.001 0.000 0.209 107 L C 0.091 176.989 176.870 0.047 0.000 1.084 107 L CA 0.198 55.070 54.840 0.053 0.000 0.816 107 L CB -0.066 42.040 42.059 0.078 0.000 0.967 107 L HN 0.636 nan 8.230 nan 0.000 0.460 108 D N -1.825 118.604 120.400 0.047 0.000 2.755 108 D HA 0.288 4.928 4.640 0.001 0.000 0.277 108 D C -2.053 174.254 176.300 0.011 0.000 1.261 108 D CA -0.346 53.616 54.000 -0.063 0.000 0.759 108 D CB 1.588 42.329 40.800 -0.099 0.000 1.279 108 D HN -0.004 nan 8.370 nan 0.000 0.420 109 W N 0.785 121.888 121.300 -0.329 0.000 3.137 109 W HA 0.707 5.368 4.660 0.001 0.000 0.324 109 W C -2.016 174.206 176.519 -0.496 0.000 1.253 109 W CA -0.968 56.246 57.345 -0.217 0.000 1.183 109 W CB 0.245 29.664 29.460 -0.069 0.000 1.424 109 W HN 0.302 nan 8.180 nan 0.000 0.566 110 F N 1.183 121.329 119.950 0.328 0.000 2.599 110 F HA 0.404 4.931 4.527 0.001 0.000 0.311 110 F C -0.221 175.779 175.800 0.333 0.000 1.076 110 F CA -1.043 57.043 58.000 0.144 0.000 0.937 110 F CB 2.612 41.623 39.000 0.019 0.000 1.282 110 F HN 0.383 nan 8.300 nan 0.000 0.460 111 E N 2.231 122.631 120.200 0.334 0.000 2.171 111 E HA 0.588 4.939 4.350 0.001 0.000 0.271 111 E C -1.051 175.517 176.600 -0.054 0.000 0.916 111 E CA -0.602 55.772 56.400 -0.044 0.000 0.774 111 E CB 1.366 31.053 29.700 -0.023 0.000 1.128 111 E HN 0.620 nan 8.360 nan 0.000 0.403 112 R N 3.500 123.908 120.500 -0.153 0.000 2.902 112 R HA 0.327 4.668 4.340 0.001 0.000 0.258 112 R C -1.822 174.421 176.300 -0.094 0.000 1.071 112 R CA -2.013 54.045 56.100 -0.069 0.000 1.024 112 R CB 0.885 31.171 30.300 -0.024 0.000 1.184 112 R HN 0.394 nan 8.270 nan 0.000 0.492 113 P HA -0.164 nan 4.420 nan 0.000 0.216 113 P C -0.083 177.207 177.300 -0.017 0.000 1.153 113 P CA 1.508 64.593 63.100 -0.025 0.000 0.858 113 P CB 0.274 31.970 31.700 -0.007 0.000 0.789 114 D N -1.879 118.518 120.400 -0.004 0.000 2.469 114 D HA 0.139 4.779 4.640 0.001 0.000 0.215 114 D C 0.325 176.653 176.300 0.047 0.000 1.154 114 D CA 0.376 54.395 54.000 0.031 0.000 0.832 114 D CB 0.661 41.484 40.800 0.038 0.000 1.008 114 D HN 0.237 nan 8.370 nan 0.000 0.506 115 S N -0.947 114.749 115.700 -0.006 0.000 2.615 115 S HA 0.610 5.080 4.470 0.001 0.000 0.269 115 S C -1.161 173.374 174.600 -0.108 0.000 1.161 115 S CA -0.874 57.349 58.200 0.040 0.000 0.817 115 S CB 1.556 64.824 63.200 0.114 0.000 1.131 115 S HN -0.092 nan 8.310 nan 0.000 0.467 116 F N 0.442 120.449 119.950 0.096 0.000 2.508 116 F HA 0.697 5.225 4.527 0.001 0.000 0.325 116 F C -0.441 175.396 175.800 0.061 0.000 1.090 116 F CA -0.697 57.367 58.000 0.107 0.000 0.945 116 F CB 2.324 41.339 39.000 0.024 0.000 1.156 116 F HN 0.477 nan 8.300 nan 0.000 0.463 117 V N 5.012 125.088 119.914 0.271 0.000 2.378 117 V HA 0.406 4.526 4.120 0.001 0.000 0.288 117 V C -0.749 175.468 176.094 0.206 0.000 1.016 117 V CA -0.677 61.650 62.300 0.045 0.000 0.840 117 V CB 1.380 33.134 31.823 -0.115 0.000 0.994 117 V HN 0.401 nan 8.190 nan 0.000 0.431 118 L N 6.003 127.285 121.223 0.098 0.000 2.307 118 L HA 0.554 4.894 4.340 0.001 0.000 0.284 118 L C -0.194 176.699 176.870 0.040 0.000 1.023 118 L CA -0.234 54.679 54.840 0.122 0.000 0.810 118 L CB 1.569 43.670 42.059 0.069 0.000 1.231 118 L HN 0.376 nan 8.230 nan 0.000 0.423 119 I N 4.978 125.569 120.570 0.035 0.000 2.330 119 I HA 0.433 4.603 4.170 0.001 0.000 0.289 119 I C -0.112 176.001 176.117 -0.007 0.000 1.001 119 I CA -0.276 60.984 61.300 -0.068 0.000 1.193 119 I CB 1.031 38.933 38.000 -0.164 0.000 1.345 119 I HN 0.439 nan 8.210 nan 0.000 0.461 120 L N 4.785 126.004 121.223 -0.007 0.000 2.301 120 L HA 0.478 4.818 4.340 0.001 0.000 0.264 120 L C 0.626 177.505 176.870 0.015 0.000 1.016 120 L CA -0.857 53.990 54.840 0.011 0.000 0.821 120 L CB 1.497 43.564 42.059 0.013 0.000 1.346 120 L HN 0.452 nan 8.230 nan 0.000 0.429 121 E N 0.844 121.050 120.200 0.010 0.000 2.418 121 E HA 0.185 4.536 4.350 0.001 0.000 0.261 121 E C -0.488 176.115 176.600 0.004 0.000 1.070 121 E CA 0.012 56.416 56.400 0.007 0.000 0.931 121 E CB 0.825 30.517 29.700 -0.013 0.000 0.954 121 E HN 0.284 nan 8.360 nan 0.000 0.439 122 R N 2.857 123.362 120.500 0.008 0.000 2.575 122 R HA 0.268 4.608 4.340 0.001 0.000 0.292 122 R C -2.695 173.603 176.300 -0.002 0.000 1.246 122 R CA -1.638 54.465 56.100 0.005 0.000 0.973 122 R CB 0.843 31.158 30.300 0.024 0.000 1.187 122 R HN 0.241 nan 8.270 nan 0.000 0.478 123 P HA 0.146 nan 4.420 nan 0.000 0.274 123 P C -1.267 176.026 177.300 -0.012 0.000 1.237 123 P CA -0.183 62.903 63.100 -0.024 0.000 0.793 123 P CB 0.988 32.660 31.700 -0.046 0.000 0.977 124 E N 1.311 121.506 120.200 -0.009 0.000 2.307 124 E HA 0.324 4.674 4.350 0.001 0.000 0.280 124 E C -2.630 173.970 176.600 -0.001 0.000 0.900 124 E CA -1.676 54.725 56.400 0.002 0.000 0.790 124 E CB 1.491 31.198 29.700 0.010 0.000 1.261 124 E HN 0.306 nan 8.360 nan 0.000 0.405 125 P HA 0.367 nan 4.420 nan 0.000 0.279 125 P C -1.152 176.152 177.300 0.007 0.000 1.252 125 P CA -0.608 62.499 63.100 0.013 0.000 0.811 125 P CB 1.613 33.328 31.700 0.024 0.000 1.035 126 V N 0.556 120.478 119.914 0.013 0.000 3.114 126 V HA 0.570 4.690 4.120 0.001 0.000 0.308 126 V C -1.530 174.581 176.094 0.028 0.000 1.168 126 V CA -0.509 61.791 62.300 0.000 0.000 1.015 126 V CB 2.182 33.993 31.823 -0.020 0.000 1.050 126 V HN 0.810 nan 8.190 nan 0.000 0.433 127 Q N 2.367 122.182 119.800 0.024 0.000 2.320 127 Q HA 0.404 4.744 4.340 0.001 0.000 0.272 127 Q C -1.781 174.242 176.000 0.039 0.000 1.023 127 Q CA -0.708 55.138 55.803 0.072 0.000 0.855 127 Q CB 2.061 30.900 28.738 0.168 0.000 1.367 127 Q HN 1.005 nan 8.270 nan 0.000 0.406 128 D N 2.193 122.628 120.400 0.058 0.000 2.339 128 D HA 0.000 4.641 4.640 0.001 0.000 0.245 128 D C 0.815 177.189 176.300 0.123 0.000 1.115 128 D CA -0.519 53.504 54.000 0.039 0.000 0.917 128 D CB 0.893 41.700 40.800 0.011 0.000 1.192 128 D HN 0.521 nan 8.370 nan 0.000 0.428 129 L N 1.766 123.035 121.223 0.078 0.000 2.191 129 L HA -0.011 4.329 4.340 0.001 0.000 0.212 129 L C 1.730 178.762 176.870 0.269 0.000 1.103 129 L CA 1.454 56.383 54.840 0.148 0.000 0.769 129 L CB -0.946 41.149 42.059 0.059 0.000 0.908 129 L HN 0.618 nan 8.230 nan 0.000 0.438 130 F N 0.425 120.438 119.950 0.104 0.000 2.075 130 F HA -0.213 4.315 4.527 0.001 0.000 0.297 130 F C 2.111 177.984 175.800 0.123 0.000 1.113 130 F CA 2.010 60.075 58.000 0.108 0.000 1.218 130 F CB -0.378 38.663 39.000 0.067 0.000 0.984 130 F HN 0.175 nan 8.300 nan 0.000 0.472 131 D N -0.156 120.495 120.400 0.419 0.000 2.144 131 D HA -0.208 4.432 4.640 0.001 0.000 0.199 131 D C 2.069 178.478 176.300 0.181 0.000 0.984 131 D CA 1.321 55.489 54.000 0.279 0.000 0.834 131 D CB -0.777 40.173 40.800 0.251 0.000 0.955 131 D HN 0.368 nan 8.370 nan 0.000 0.465 132 F N 1.033 121.032 119.950 0.082 0.000 2.134 132 F HA -0.095 4.433 4.527 0.001 0.000 0.299 132 F C 2.089 177.912 175.800 0.038 0.000 1.097 132 F CA 1.125 59.173 58.000 0.080 0.000 1.264 132 F CB -0.093 38.984 39.000 0.130 0.000 1.001 132 F HN -0.126 nan 8.300 nan 0.000 0.479 133 I N -0.842 119.813 120.570 0.140 0.000 2.439 133 I HA -0.241 3.930 4.170 0.001 0.000 0.251 133 I C 2.163 178.189 176.117 -0.152 0.000 1.139 133 I CA 1.308 62.597 61.300 -0.018 0.000 1.438 133 I CB -0.684 37.322 38.000 0.010 0.000 1.085 133 I HN 0.086 nan 8.210 nan 0.000 0.427 134 T N 0.279 114.713 114.554 -0.199 0.000 2.746 134 T HA -0.169 4.181 4.350 0.001 0.000 0.267 134 T C 1.754 176.380 174.700 -0.123 0.000 1.039 134 T CA 1.393 63.377 62.100 -0.192 0.000 1.142 134 T CB -0.151 68.624 68.868 -0.154 0.000 0.866 134 T HN 0.416 nan 8.240 nan 0.000 0.444 135 E N 0.439 120.565 120.200 -0.123 0.000 2.112 135 E HA 0.035 4.385 4.350 0.001 0.000 0.190 135 E C 2.265 178.754 176.600 -0.185 0.000 0.979 135 E CA 0.647 56.968 56.400 -0.130 0.000 0.814 135 E CB 0.059 29.688 29.700 -0.118 0.000 0.762 135 E HN 0.336 nan 8.360 nan 0.000 0.460 136 R N -0.176 120.155 120.500 -0.282 0.000 2.334 136 R HA 0.164 4.505 4.340 0.001 0.000 0.212 136 R C 0.831 177.024 176.300 -0.178 0.000 0.897 136 R CA 0.348 56.279 56.100 -0.282 0.000 1.056 136 R CB 1.080 31.075 30.300 -0.508 0.000 1.046 136 R HN 0.141 nan 8.270 nan 0.000 0.513 137 G N 1.209 109.921 108.800 -0.147 0.000 2.553 137 G HA2 -0.300 3.660 3.960 0.001 0.000 0.242 137 G HA3 -0.300 3.660 3.960 0.001 0.000 0.242 137 G C -0.287 174.567 174.900 -0.076 0.000 1.277 137 G CA -0.466 44.575 45.100 -0.098 0.000 0.910 137 G HN 0.413 nan 8.290 nan 0.000 0.576 138 A N -0.310 122.473 122.820 -0.061 0.000 2.511 138 A HA 0.552 4.872 4.320 0.001 0.000 0.242 138 A C 0.830 178.394 177.584 -0.033 0.000 1.069 138 A CA 0.446 52.452 52.037 -0.051 0.000 0.763 138 A CB -0.135 18.825 19.000 -0.067 0.000 1.001 138 A HN 1.232 nan 8.150 nan 0.000 0.498 139 L N 2.328 123.546 121.223 -0.008 0.000 2.375 139 L HA 0.240 4.580 4.340 0.001 0.000 0.271 139 L C 0.753 177.614 176.870 -0.015 0.000 1.107 139 L CA -0.494 54.346 54.840 -0.000 0.000 0.806 139 L CB 0.668 42.739 42.059 0.021 0.000 1.146 139 L HN 0.776 nan 8.230 nan 0.000 0.447 140 Q N 1.224 121.013 119.800 -0.019 0.000 2.386 140 Q HA -0.051 4.290 4.340 0.001 0.000 0.282 140 Q C 0.722 176.720 176.000 -0.003 0.000 1.050 140 Q CA 0.147 55.951 55.803 0.002 0.000 0.918 140 Q CB 0.887 29.656 28.738 0.051 0.000 1.266 140 Q HN 0.543 nan 8.270 nan 0.000 0.423 141 E N 1.412 121.652 120.200 0.067 0.000 2.153 141 E HA -0.255 4.095 4.350 0.001 0.000 0.194 141 E C 1.538 178.161 176.600 0.038 0.000 0.988 141 E CA 0.982 57.497 56.400 0.192 0.000 0.811 141 E CB 0.151 30.044 29.700 0.322 0.000 0.746 141 E HN 0.608 nan 8.360 nan 0.000 0.466 142 E N 0.519 120.681 120.200 -0.063 0.000 2.106 142 E HA -0.203 4.148 4.350 0.001 0.000 0.192 142 E C 2.069 178.501 176.600 -0.281 0.000 0.984 142 E CA 0.591 56.903 56.400 -0.146 0.000 0.806 142 E CB 0.088 29.777 29.700 -0.018 0.000 0.750 142 E HN 0.107 nan 8.360 nan 0.000 0.458 143 L N 0.597 121.536 121.223 -0.474 0.000 2.072 143 L HA 0.023 4.364 4.340 0.001 0.000 0.205 143 L C 2.209 178.776 176.870 -0.506 0.000 1.079 143 L CA 1.987 56.381 54.840 -0.744 0.000 0.752 143 L CB -0.632 40.856 42.059 -0.952 0.000 0.906 143 L HN 0.138 nan 8.230 nan 0.000 0.436 144 A N -0.351 122.365 122.820 -0.174 0.000 1.972 144 A HA -0.227 4.093 4.320 0.001 0.000 0.219 144 A C 2.524 180.293 177.584 0.308 0.000 1.169 144 A CA 1.673 53.781 52.037 0.118 0.000 0.635 144 A CB -0.631 18.508 19.000 0.232 0.000 0.810 144 A HN 0.520 nan 8.150 nan 0.000 0.446 145 R N -0.448 120.117 120.500 0.107 0.000 2.066 145 R HA -0.103 4.237 4.340 0.001 0.000 0.232 145 R C 2.445 178.825 176.300 0.133 0.000 1.131 145 R CA 1.834 57.892 56.100 -0.069 0.000 0.955 145 R CB -0.421 29.518 30.300 -0.602 0.000 0.851 145 R HN 0.467 nan 8.270 nan 0.000 0.432 146 S N -0.199 115.526 115.700 0.042 0.000 2.348 146 S HA -0.128 4.342 4.470 0.001 0.000 0.221 146 S C 1.809 176.641 174.600 0.387 0.000 1.033 146 S CA 1.143 59.427 58.200 0.140 0.000 1.010 146 S CB -0.344 62.887 63.200 0.051 0.000 0.891 146 S HN 0.377 nan 8.310 nan 0.000 0.442 147 F N 0.969 120.990 119.950 0.117 0.000 2.095 147 F HA 0.047 4.574 4.527 0.001 0.000 0.298 147 F C 2.138 178.069 175.800 0.219 0.000 1.104 147 F CA 0.456 58.529 58.000 0.122 0.000 1.232 147 F CB -1.591 37.459 39.000 0.083 0.000 0.987 147 F HN 0.303 nan 8.300 nan 0.000 0.475 148 F N -0.390 119.777 119.950 0.363 0.000 2.134 148 F HA -0.234 4.293 4.527 0.001 0.000 0.299 148 F C 2.498 178.453 175.800 0.258 0.000 1.097 148 F CA 1.491 59.665 58.000 0.290 0.000 1.264 148 F CB -0.717 38.507 39.000 0.374 0.000 1.001 148 F HN 0.117 nan 8.300 nan 0.000 0.479 149 W N 1.352 122.743 121.300 0.152 0.000 2.335 149 W HA -0.251 4.409 4.660 0.000 0.000 0.311 149 W C 2.063 178.558 176.519 -0.039 0.000 1.213 149 W CA 2.142 59.499 57.345 0.021 0.000 1.274 149 W CB -0.655 28.842 29.460 0.061 0.000 1.148 149 W HN 0.181 nan 8.180 nan 0.000 0.498 150 Q N -0.183 119.756 119.800 0.231 0.000 2.167 150 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 150 Q C 2.153 178.113 176.000 -0.066 0.000 0.970 150 Q CA 1.788 57.650 55.803 0.099 0.000 0.855 150 Q CB -0.386 28.417 28.738 0.108 0.000 0.911 150 Q HN 0.152 nan 8.270 nan 0.000 0.438 151 V N 0.974 120.815 119.914 -0.121 0.000 2.307 151 V HA -0.239 3.881 4.120 0.001 0.000 0.245 151 V C 2.228 178.114 176.094 -0.347 0.000 1.045 151 V CA 1.182 63.357 62.300 -0.209 0.000 1.024 151 V CB -0.447 31.268 31.823 -0.180 0.000 0.651 151 V HN 0.383 nan 8.190 nan 0.000 0.449 152 L N -0.087 120.831 121.223 -0.509 0.000 2.012 152 L HA -0.159 4.182 4.340 0.001 0.000 0.210 152 L C 2.744 179.266 176.870 -0.580 0.000 1.073 152 L CA 1.989 56.455 54.840 -0.623 0.000 0.748 152 L CB -1.255 40.388 42.059 -0.693 0.000 0.891 152 L HN 0.428 nan 8.230 nan 0.000 0.431 153 E N -0.294 119.613 120.200 -0.489 0.000 2.110 153 E HA -0.179 4.172 4.350 0.001 0.000 0.193 153 E C 2.184 178.662 176.600 -0.203 0.000 0.988 153 E CA 1.334 57.519 56.400 -0.359 0.000 0.804 153 E CB -0.050 29.543 29.700 -0.177 0.000 0.745 153 E HN 0.458 nan 8.360 nan 0.000 0.458 154 A N 0.907 123.712 122.820 -0.026 0.000 1.898 154 A HA -0.099 4.221 4.320 0.001 0.000 0.216 154 A C 2.593 180.153 177.584 -0.038 0.000 1.181 154 A CA 1.173 53.306 52.037 0.159 0.000 0.620 154 A CB -0.513 18.547 19.000 0.101 0.000 0.819 154 A HN 0.127 nan 8.150 nan 0.000 0.442 155 V N 0.043 119.782 119.914 -0.292 0.000 2.427 155 V HA -0.233 3.887 4.120 0.001 0.000 0.248 155 V C 2.599 178.273 176.094 -0.700 0.000 1.051 155 V CA 2.063 64.073 62.300 -0.485 0.000 1.048 155 V CB -0.812 30.631 31.823 -0.633 0.000 0.666 155 V HN 0.512 nan 8.190 nan 0.000 0.456 156 R N -0.785 119.284 120.500 -0.717 0.000 2.081 156 R HA -0.179 4.161 4.340 0.001 0.000 0.235 156 R C 2.411 178.539 176.300 -0.286 0.000 1.131 156 R CA 1.641 57.392 56.100 -0.583 0.000 0.960 156 R CB -0.602 29.395 30.300 -0.504 0.000 0.856 156 R HN 0.644 nan 8.270 nan 0.000 0.436 157 H N 0.409 119.278 119.070 -0.335 0.000 2.353 157 H HA -0.127 4.429 4.556 0.001 0.000 0.300 157 H C 1.854 177.137 175.328 -0.075 0.000 1.090 157 H CA 1.785 57.681 56.048 -0.254 0.000 1.327 157 H CB 0.019 29.560 29.762 -0.368 0.000 1.383 157 H HN 0.228 nan 8.280 nan 0.000 0.508 158 C N 0.477 119.763 119.300 -0.023 0.000 2.432 158 C HA -0.109 4.351 4.460 0.001 0.000 0.277 158 C C 2.645 177.701 174.990 0.108 0.000 1.249 158 C CA 1.045 60.103 59.018 0.066 0.000 1.725 158 C CB -1.364 26.536 27.740 0.267 0.000 2.028 158 C HN 0.695 nan 8.230 nan 0.000 0.477 159 H N -0.105 118.946 119.070 -0.030 0.000 2.387 159 H HA -0.146 4.410 4.556 0.001 0.000 0.299 159 H C 2.080 177.389 175.328 -0.032 0.000 1.090 159 H CA 1.426 57.483 56.048 0.015 0.000 1.332 159 H CB -0.177 29.639 29.762 0.091 0.000 1.386 159 H HN 0.479 nan 8.280 nan 0.000 0.516 160 N N 0.626 119.338 118.700 0.021 0.000 2.309 160 N HA -0.102 4.638 4.740 0.001 0.000 0.182 160 N C 1.100 176.552 175.510 -0.097 0.000 1.018 160 N CA 0.753 53.772 53.050 -0.052 0.000 0.876 160 N CB -0.079 38.343 38.487 -0.110 0.000 0.972 160 N HN 0.194 nan 8.380 nan 0.000 0.434 161 C N -0.290 118.917 119.300 -0.156 0.000 2.673 161 C HA 0.465 4.926 4.460 0.001 0.000 0.274 161 C C 1.382 176.336 174.990 -0.060 0.000 1.276 161 C CA 0.178 59.106 59.018 -0.151 0.000 1.701 161 C CB -1.271 26.315 27.740 -0.256 0.000 1.836 161 C HN 0.640 nan 8.230 nan 0.000 0.596 162 G N 0.904 109.696 108.800 -0.013 0.000 2.160 162 G HA2 -0.190 3.771 3.960 0.001 0.000 0.244 162 G HA3 -0.190 3.771 3.960 0.001 0.000 0.244 162 G C -0.158 174.764 174.900 0.036 0.000 1.022 162 G CA 0.410 45.517 45.100 0.011 0.000 0.741 162 G HN 0.433 nan 8.290 nan 0.000 0.508 163 V N 0.205 120.166 119.914 0.077 0.000 2.588 163 V HA 0.732 4.852 4.120 0.001 0.000 0.304 163 V C -0.092 176.143 176.094 0.235 0.000 1.042 163 V CA -1.008 61.371 62.300 0.131 0.000 0.877 163 V CB 1.911 33.808 31.823 0.123 0.000 0.996 163 V HN 0.391 nan 8.190 nan 0.000 0.425 164 L N 3.788 125.125 121.223 0.190 0.000 2.305 164 L HA 0.496 4.837 4.340 0.001 0.000 0.284 164 L C 1.178 178.165 176.870 0.196 0.000 1.013 164 L CA 0.114 55.072 54.840 0.198 0.000 0.819 164 L CB 1.071 43.158 42.059 0.046 0.000 1.227 164 L HN 0.743 nan 8.230 nan 0.000 0.417 165 H N 4.515 123.655 119.070 0.116 0.000 2.326 165 H HA -0.049 4.507 4.556 0.001 0.000 0.301 165 H C 0.694 175.953 175.328 -0.115 0.000 1.081 165 H CA 1.905 57.895 56.048 -0.097 0.000 1.334 165 H CB 0.498 30.092 29.762 -0.280 0.000 1.385 165 H HN 0.748 nan 8.280 nan 0.000 0.504 166 R N -0.464 120.128 120.500 0.153 0.000 4.016 166 R HA -0.193 4.147 4.340 0.001 0.000 0.385 166 R C -0.430 175.946 176.300 0.127 0.000 1.158 166 R CA 1.150 57.314 56.100 0.107 0.000 1.117 166 R CB -1.486 28.816 30.300 0.004 0.000 1.635 166 R HN 0.305 nan 8.270 nan 0.000 0.560 167 D N -0.010 120.545 120.400 0.259 0.000 2.940 167 D HA 0.247 4.887 4.640 0.001 0.000 0.366 167 D C -0.458 175.787 176.300 -0.092 0.000 1.446 167 D CA -0.336 53.716 54.000 0.085 0.000 0.780 167 D CB 0.347 41.144 40.800 -0.006 0.000 1.206 167 D HN 0.166 nan 8.370 nan 0.000 0.454 168 I N 2.125 122.583 120.570 -0.185 0.000 2.587 168 I HA 0.108 4.278 4.170 0.001 0.000 0.284 168 I C 0.515 176.424 176.117 -0.347 0.000 1.134 168 I CA 0.697 61.789 61.300 -0.345 0.000 1.410 168 I CB 0.178 38.063 38.000 -0.192 0.000 1.392 168 I HN 0.071 nan 8.210 nan 0.000 0.545 169 K N 3.142 123.313 120.400 -0.380 0.000 2.711 169 K HA 0.225 4.545 4.320 0.001 0.000 0.294 169 K C -0.291 176.223 176.600 -0.143 0.000 1.037 169 K CA -0.822 55.185 56.287 -0.467 0.000 0.858 169 K CB 0.668 32.517 32.500 -1.084 0.000 1.521 169 K HN 0.330 nan 8.250 nan 0.000 0.386 170 D N 0.810 121.246 120.400 0.060 0.000 2.149 170 D HA -0.221 4.420 4.640 0.001 0.000 0.198 170 D C 0.944 177.303 176.300 0.098 0.000 0.990 170 D CA 1.641 55.720 54.000 0.132 0.000 0.839 170 D CB -0.211 40.738 40.800 0.249 0.000 0.948 170 D HN 0.694 nan 8.370 nan 0.000 0.460 171 E N -0.280 119.966 120.200 0.077 0.000 2.265 171 E HA -0.075 4.275 4.350 0.001 0.000 0.196 171 E C 0.690 177.213 176.600 -0.128 0.000 0.996 171 E CA 0.629 57.010 56.400 -0.033 0.000 0.832 171 E CB -0.118 29.491 29.700 -0.151 0.000 0.756 171 E HN 0.268 nan 8.360 nan 0.000 0.491 172 N N 0.307 118.915 118.700 -0.152 0.000 2.279 172 N HA 0.189 4.929 4.740 0.001 0.000 0.226 172 N C -0.668 174.731 175.510 -0.184 0.000 1.126 172 N CA 0.281 53.219 53.050 -0.187 0.000 0.846 172 N CB 0.648 39.015 38.487 -0.200 0.000 1.050 172 N HN 0.082 nan 8.380 nan 0.000 0.502 173 I N 0.991 121.474 120.570 -0.146 0.000 2.466 173 I HA 0.303 4.473 4.170 0.001 0.000 0.289 173 I C -0.571 175.457 176.117 -0.147 0.000 1.026 173 I CA -0.547 60.659 61.300 -0.157 0.000 1.078 173 I CB 2.191 40.096 38.000 -0.157 0.000 1.249 173 I HN -0.300 nan 8.210 nan 0.000 0.429 174 L N 6.691 127.818 121.223 -0.160 0.000 2.322 174 L HA 0.596 4.936 4.340 0.001 0.000 0.279 174 L C -0.595 176.147 176.870 -0.213 0.000 1.036 174 L CA -0.767 53.983 54.840 -0.149 0.000 0.807 174 L CB 1.886 43.876 42.059 -0.116 0.000 1.226 174 L HN 0.445 nan 8.230 nan 0.000 0.433 175 I N 1.721 122.161 120.570 -0.216 0.000 2.362 175 I HA 0.167 4.337 4.170 0.001 0.000 0.289 175 I C -0.298 175.724 176.117 -0.158 0.000 0.994 175 I CA -0.411 60.722 61.300 -0.279 0.000 1.158 175 I CB 1.635 39.404 38.000 -0.384 0.000 1.315 175 I HN 0.471 nan 8.210 nan 0.000 0.451 176 D N 7.165 127.479 120.400 -0.144 0.000 2.422 176 D HA 0.160 4.800 4.640 0.001 0.000 0.227 176 D C 0.895 177.158 176.300 -0.061 0.000 1.190 176 D CA -0.053 53.895 54.000 -0.086 0.000 0.905 176 D CB 0.905 41.653 40.800 -0.088 0.000 1.034 176 D HN 0.473 nan 8.370 nan 0.000 0.507 177 L N 3.096 124.300 121.223 -0.030 0.000 2.353 177 L HA -0.128 4.213 4.340 0.001 0.000 0.220 177 L C 1.810 178.680 176.870 0.001 0.000 1.133 177 L CA 0.474 55.318 54.840 0.007 0.000 0.798 177 L CB -0.253 41.834 42.059 0.048 0.000 0.922 177 L HN 0.292 nan 8.230 nan 0.000 0.445 178 N N 0.225 118.916 118.700 -0.016 0.000 2.251 178 N HA -0.029 4.712 4.740 0.001 0.000 0.181 178 N C 1.777 177.279 175.510 -0.014 0.000 1.019 178 N CA 0.996 54.033 53.050 -0.022 0.000 0.862 178 N CB 0.060 38.533 38.487 -0.024 0.000 0.992 178 N HN 0.257 nan 8.380 nan 0.000 0.429 179 R N -0.288 120.201 120.500 -0.017 0.000 2.300 179 R HA 0.191 4.531 4.340 0.001 0.000 0.199 179 R C 0.633 176.932 176.300 -0.001 0.000 0.920 179 R CA 0.473 56.564 56.100 -0.015 0.000 1.046 179 R CB 0.304 30.586 30.300 -0.031 0.000 0.984 179 R HN 0.177 nan 8.270 nan 0.000 0.493 180 G N 2.040 110.845 108.800 0.008 0.000 2.198 180 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 180 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 180 G C -0.406 174.496 174.900 0.002 0.000 1.025 180 G CA 0.209 45.337 45.100 0.047 0.000 0.769 180 G HN 0.390 nan 8.290 nan 0.000 0.507 181 E N -0.771 119.386 120.200 -0.070 0.000 2.166 181 E HA 0.616 4.967 4.350 0.001 0.000 0.275 181 E C -0.242 176.237 176.600 -0.201 0.000 0.941 181 E CA -0.978 55.352 56.400 -0.116 0.000 0.784 181 E CB 1.537 31.166 29.700 -0.117 0.000 1.115 181 E HN 0.093 nan 8.360 nan 0.000 0.399 182 L N 2.900 123.981 121.223 -0.237 0.000 2.343 182 L HA 0.400 4.740 4.340 0.001 0.000 0.275 182 L C -0.432 176.301 176.870 -0.229 0.000 1.056 182 L CA -0.089 54.575 54.840 -0.294 0.000 0.804 182 L CB 0.959 42.808 42.059 -0.349 0.000 1.203 182 L HN 0.394 nan 8.230 nan 0.000 0.440 183 K N 2.415 122.692 120.400 -0.205 0.000 2.507 183 K HA 0.493 4.813 4.320 0.001 0.000 0.251 183 K C -1.468 175.062 176.600 -0.117 0.000 0.943 183 K CA -0.751 55.441 56.287 -0.159 0.000 0.794 183 K CB 1.917 34.333 32.500 -0.141 0.000 1.188 183 K HN 0.192 nan 8.250 nan 0.000 0.428 184 L N 5.068 126.254 121.223 -0.063 0.000 2.367 184 L HA 0.458 4.798 4.340 0.001 0.000 0.275 184 L C -0.284 176.622 176.870 0.060 0.000 1.129 184 L CA 0.110 54.917 54.840 -0.055 0.000 0.839 184 L CB 0.361 42.414 42.059 -0.010 0.000 1.133 184 L HN 0.584 nan 8.230 nan 0.000 0.453 185 I N -1.048 119.514 120.570 -0.013 0.000 3.239 185 I HA 0.602 4.773 4.170 0.001 0.000 0.314 185 I C -1.013 175.115 176.117 0.018 0.000 1.126 185 I CA -1.041 60.289 61.300 0.050 0.000 0.973 185 I CB 2.011 39.978 38.000 -0.054 0.000 1.252 185 I HN 0.408 nan 8.210 nan 0.000 0.463 186 D N 1.934 122.350 120.400 0.026 0.000 3.729 186 D HA -0.195 4.445 4.640 0.001 0.000 0.242 186 D C -0.503 175.629 176.300 -0.280 0.000 1.091 186 D CA 0.880 54.845 54.000 -0.058 0.000 1.096 186 D CB -0.817 39.912 40.800 -0.119 0.000 0.901 186 D HN 0.562 nan 8.370 nan 0.000 0.416 187 F N -0.054 119.739 119.950 -0.262 0.000 2.663 187 F HA 0.261 4.788 4.527 0.001 0.000 0.299 187 F C 2.274 177.885 175.800 -0.316 0.000 1.143 187 F CA 0.211 57.964 58.000 -0.412 0.000 1.387 187 F CB 0.562 39.409 39.000 -0.256 0.000 1.019 187 F HN 0.360 nan 8.300 nan 0.000 0.523 188 G N -0.895 107.824 108.800 -0.135 0.000 2.598 188 G HA2 -0.129 3.832 3.960 0.001 0.000 0.215 188 G HA3 -0.129 3.832 3.960 0.001 0.000 0.215 188 G C 1.315 176.108 174.900 -0.178 0.000 1.131 188 G CA 0.650 45.668 45.100 -0.136 0.000 0.785 188 G HN 0.324 nan 8.290 nan 0.000 0.539 189 S N -0.073 115.486 115.700 -0.234 0.000 2.593 189 S HA 0.380 4.850 4.470 0.001 0.000 0.236 189 S C 1.241 175.707 174.600 -0.224 0.000 0.991 189 S CA -0.160 57.888 58.200 -0.253 0.000 0.963 189 S CB 0.947 63.953 63.200 -0.325 0.000 0.865 189 S HN 0.488 nan 8.310 nan 0.000 0.488 190 G N 1.235 109.919 108.800 -0.192 0.000 2.563 190 G HA2 0.729 4.689 3.960 0.001 0.000 0.283 190 G HA3 0.729 4.689 3.960 0.001 0.000 0.283 190 G C -0.460 174.420 174.900 -0.034 0.000 1.309 190 G CA -0.085 44.950 45.100 -0.108 0.000 1.022 190 G HN 0.543 nan 8.290 nan 0.000 0.501 191 A N -1.362 121.474 122.820 0.028 0.000 2.610 191 A HA 0.608 4.928 4.320 0.001 0.000 0.291 191 A C -0.594 177.054 177.584 0.107 0.000 1.086 191 A CA -0.760 51.324 52.037 0.078 0.000 0.677 191 A CB 0.578 19.677 19.000 0.165 0.000 1.278 191 A HN 0.717 nan 8.150 nan 0.000 0.414 192 L N 0.993 122.275 121.223 0.099 0.000 2.485 192 L HA 0.163 4.503 4.340 0.001 0.000 0.275 192 L C 0.200 177.155 176.870 0.142 0.000 1.207 192 L CA -0.315 54.574 54.840 0.082 0.000 0.855 192 L CB 0.334 42.419 42.059 0.043 0.000 1.114 192 L HN 0.711 nan 8.230 nan 0.000 0.485 193 L N 4.936 126.222 121.223 0.105 0.000 2.416 193 L HA 0.268 4.608 4.340 0.001 0.000 0.272 193 L C -0.027 176.894 176.870 0.085 0.000 1.161 193 L CA 0.460 55.369 54.840 0.115 0.000 0.845 193 L CB 0.315 42.382 42.059 0.015 0.000 1.119 193 L HN 0.659 nan 8.230 nan 0.000 0.464 194 K N 1.878 122.339 120.400 0.101 0.000 2.533 194 K HA 0.434 4.755 4.320 0.001 0.000 0.272 194 K C -0.870 175.734 176.600 0.006 0.000 0.985 194 K CA -0.846 55.430 56.287 -0.018 0.000 0.876 194 K CB 1.360 33.765 32.500 -0.157 0.000 1.452 194 K HN 0.375 nan 8.250 nan 0.000 0.439 195 D N 1.065 121.457 120.400 -0.013 0.000 2.350 195 D HA -0.013 4.627 4.640 0.001 0.000 0.213 195 D C 0.312 176.644 176.300 0.053 0.000 1.031 195 D CA 0.658 54.670 54.000 0.019 0.000 0.861 195 D CB 0.475 41.270 40.800 -0.009 0.000 0.926 195 D HN 0.730 nan 8.370 nan 0.000 0.520 196 T N -1.503 113.040 114.554 -0.018 0.000 2.810 196 T HA 0.337 4.688 4.350 0.001 0.000 0.277 196 T C 0.566 175.209 174.700 -0.096 0.000 0.973 196 T CA -0.781 61.312 62.100 -0.012 0.000 0.949 196 T CB 1.898 70.705 68.868 -0.102 0.000 1.075 196 T HN -0.198 nan 8.240 nan 0.000 0.537 197 V N 0.816 120.611 119.914 -0.199 0.000 2.775 197 V HA 0.304 4.424 4.120 0.001 0.000 0.299 197 V C -1.193 174.607 176.094 -0.490 0.000 1.062 197 V CA -0.555 61.447 62.300 -0.498 0.000 1.063 197 V CB -0.048 31.537 31.823 -0.397 0.000 0.994 197 V HN 0.753 nan 8.190 nan 0.000 0.483 198 Y N 3.379 123.345 120.300 -0.556 0.000 2.330 198 Y HA 0.394 4.945 4.550 0.001 0.000 0.336 198 Y C 1.229 176.898 175.900 -0.385 0.000 1.036 198 Y CA -0.111 57.656 58.100 -0.555 0.000 1.125 198 Y CB 1.911 39.741 38.460 -1.050 0.000 1.194 198 Y HN 0.726 nan 8.280 nan 0.000 0.469 199 T N -2.610 111.970 114.554 0.043 0.000 3.132 199 T HA 0.134 4.485 4.350 0.001 0.000 0.274 199 T C -0.446 174.485 174.700 0.384 0.000 1.011 199 T CA -0.411 61.825 62.100 0.226 0.000 0.899 199 T CB -0.257 68.691 68.868 0.132 0.000 1.089 199 T HN 0.638 nan 8.240 nan 0.000 0.543 200 D N 0.270 120.856 120.400 0.311 0.000 2.575 200 D HA 0.550 5.190 4.640 0.001 0.000 0.236 200 D C -1.418 174.959 176.300 0.129 0.000 1.075 200 D CA -0.832 53.320 54.000 0.253 0.000 0.860 200 D CB 2.376 43.272 40.800 0.159 0.000 1.475 200 D HN 0.136 nan 8.370 nan 0.000 0.474 201 F N 0.752 120.491 119.950 -0.351 0.000 2.639 201 F HA 0.303 4.830 4.527 0.001 0.000 0.320 201 F C -1.629 173.943 175.800 -0.379 0.000 1.128 201 F CA -0.677 56.946 58.000 -0.628 0.000 1.037 201 F CB 2.310 40.305 39.000 -1.674 0.000 1.288 201 F HN 0.355 nan 8.300 nan 0.000 0.463 202 D N 3.100 122.896 120.400 -1.007 0.000 2.692 202 D HA 0.331 4.972 4.640 0.001 0.000 0.290 202 D C 0.472 176.242 176.300 -0.885 0.000 1.455 202 D CA 0.369 53.946 54.000 -0.705 0.000 0.796 202 D CB 0.358 40.954 40.800 -0.340 0.000 1.131 202 D HN 0.721 nan 8.370 nan 0.000 0.467 203 G N -1.017 106.740 108.800 -1.739 0.000 2.630 203 G HA2 0.334 4.294 3.960 0.001 0.000 0.223 203 G HA3 0.334 4.294 3.960 0.001 0.000 0.223 203 G C -0.065 174.604 174.900 -0.384 0.000 1.434 203 G CA -0.363 44.179 45.100 -0.929 0.000 1.057 203 G HN 0.158 nan 8.290 nan 0.000 0.570 204 T N 0.143 114.694 114.554 -0.005 0.000 2.780 204 T HA 0.233 4.583 4.350 0.001 0.000 0.294 204 T C 1.435 176.359 174.700 0.373 0.000 0.949 204 T CA -0.302 61.890 62.100 0.154 0.000 1.074 204 T CB 1.871 70.803 68.868 0.106 0.000 0.910 204 T HN 0.511 nan 8.240 nan 0.000 0.501 205 R N 2.680 123.376 120.500 0.328 0.000 2.073 205 R HA -0.102 4.239 4.340 0.001 0.000 0.234 205 R C 2.209 178.688 176.300 0.299 0.000 1.134 205 R CA 1.755 58.064 56.100 0.349 0.000 0.952 205 R CB -0.501 29.964 30.300 0.275 0.000 0.850 205 R HN 0.633 nan 8.270 nan 0.000 0.433 206 V N -1.813 118.273 119.914 0.285 0.000 3.186 206 V HA -0.123 3.998 4.120 0.001 0.000 0.270 206 V C 0.961 177.197 176.094 0.237 0.000 1.149 206 V CA 1.256 63.698 62.300 0.237 0.000 1.160 206 V CB -0.763 31.158 31.823 0.164 0.000 0.758 206 V HN 0.268 nan 8.190 nan 0.000 0.516 207 Y N 1.341 121.782 120.300 0.236 0.000 2.467 207 Y HA 0.387 4.937 4.550 0.001 0.000 0.250 207 Y C 1.685 177.754 175.900 0.281 0.000 1.155 207 Y CA 0.048 58.310 58.100 0.270 0.000 1.249 207 Y CB 0.200 38.778 38.460 0.198 0.000 1.146 207 Y HN 0.425 nan 8.280 nan 0.000 0.524 208 S N 1.800 117.644 115.700 0.240 0.000 2.584 208 S HA 0.418 4.888 4.470 0.001 0.000 0.273 208 S C -2.709 171.687 174.600 -0.340 0.000 1.311 208 S CA -1.505 56.581 58.200 -0.190 0.000 1.034 208 S CB 1.487 64.449 63.200 -0.397 0.000 0.939 208 S HN -0.066 nan 8.310 nan 0.000 0.513 209 P HA 0.313 nan 4.420 nan 0.000 0.278 209 P C -2.068 174.769 177.300 -0.771 0.000 1.258 209 P CA -1.919 60.411 63.100 -1.282 0.000 0.811 209 P CB 0.122 31.326 31.700 -0.827 0.000 1.063 210 P HA -0.199 nan 4.420 nan 0.000 0.218 210 P C 1.356 178.460 177.300 -0.326 0.000 1.148 210 P CA 1.702 64.491 63.100 -0.517 0.000 0.822 210 P CB -0.162 31.252 31.700 -0.477 0.000 0.784 211 E N -0.543 119.537 120.200 -0.201 0.000 2.150 211 E HA -0.194 4.157 4.350 0.001 0.000 0.193 211 E C 2.122 178.781 176.600 0.099 0.000 0.985 211 E CA 0.899 57.322 56.400 0.037 0.000 0.814 211 E CB -1.455 28.353 29.700 0.180 0.000 0.752 211 E HN 0.457 nan 8.360 nan 0.000 0.466 212 W N 1.858 123.084 121.300 -0.122 0.000 2.409 212 W HA -0.080 4.581 4.660 0.000 0.000 0.299 212 W C 1.714 178.231 176.519 -0.004 0.000 1.203 212 W CA 0.506 57.824 57.345 -0.044 0.000 1.298 212 W CB 0.027 29.293 29.460 -0.324 0.000 1.127 212 W HN -0.087 nan 8.180 nan 0.000 0.528 213 I N 1.552 121.959 120.570 -0.271 0.000 2.179 213 I HA -0.267 3.903 4.170 0.001 0.000 0.242 213 I C 2.416 178.265 176.117 -0.446 0.000 1.088 213 I CA 1.654 62.745 61.300 -0.348 0.000 1.357 213 I CB -1.225 36.635 38.000 -0.233 0.000 1.051 213 I HN 0.061 nan 8.210 nan 0.000 0.409 214 R N -0.939 119.250 120.500 -0.519 0.000 2.161 214 R HA -0.062 4.278 4.340 0.001 0.000 0.213 214 R C 1.322 177.172 176.300 -0.751 0.000 1.055 214 R CA 0.938 56.598 56.100 -0.733 0.000 0.996 214 R CB 0.082 29.706 30.300 -1.126 0.000 0.901 214 R HN 0.349 nan 8.270 nan 0.000 0.456 215 Y N -1.849 118.315 120.300 -0.226 0.000 2.499 215 Y HA 0.260 4.810 4.550 0.001 0.000 0.253 215 Y C -0.204 175.630 175.900 -0.111 0.000 1.105 215 Y CA -0.772 57.227 58.100 -0.168 0.000 1.240 215 Y CB -0.070 38.350 38.460 -0.066 0.000 1.289 215 Y HN 0.071 nan 8.280 nan 0.000 0.534 216 H N 0.448 119.382 119.070 -0.227 0.000 2.770 216 H HA -0.163 4.393 4.556 0.001 0.000 0.309 216 H C -0.385 175.095 175.328 0.253 0.000 1.206 216 H CA 0.367 56.208 56.048 -0.345 0.000 1.147 216 H CB -0.844 28.669 29.762 -0.414 0.000 1.422 216 H HN 0.328 nan 8.280 nan 0.000 0.420 217 R N 0.647 121.423 120.500 0.461 0.000 2.548 217 R HA 0.464 4.805 4.340 0.001 0.000 0.280 217 R C -1.252 175.261 176.300 0.355 0.000 1.061 217 R CA -0.798 55.488 56.100 0.310 0.000 0.915 217 R CB 1.895 32.276 30.300 0.135 0.000 1.210 217 R HN 0.215 nan 8.270 nan 0.000 0.442 218 Y N -1.694 118.665 120.300 0.098 0.000 2.638 218 Y HA 0.556 5.106 4.550 0.001 0.000 0.335 218 Y C -1.188 174.678 175.900 -0.057 0.000 1.155 218 Y CA -1.343 56.778 58.100 0.036 0.000 1.046 218 Y CB 1.144 39.622 38.460 0.029 0.000 1.303 218 Y HN 0.497 nan 8.280 nan 0.000 0.460 219 H N 0.050 119.275 119.070 0.260 0.000 2.499 219 H HA 0.492 5.049 4.556 0.001 0.000 0.340 219 H C 0.922 176.431 175.328 0.302 0.000 1.148 219 H CA 0.003 56.184 56.048 0.222 0.000 1.215 219 H CB 2.214 32.051 29.762 0.124 0.000 1.529 219 H HN 1.030 nan 8.280 nan 0.000 0.510 220 G N 1.506 110.556 108.800 0.416 0.000 2.514 220 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 220 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 220 G C 1.469 176.469 174.900 0.167 0.000 1.198 220 G CA 0.761 45.990 45.100 0.216 0.000 0.780 220 G HN 0.562 nan 8.290 nan 0.000 0.565 221 R N 0.708 121.280 120.500 0.120 0.000 2.080 221 R HA -0.083 4.258 4.340 0.001 0.000 0.236 221 R C 3.172 179.501 176.300 0.049 0.000 1.137 221 R CA 1.911 58.058 56.100 0.078 0.000 0.943 221 R CB -0.512 29.764 30.300 -0.040 0.000 0.846 221 R HN 0.535 nan 8.270 nan 0.000 0.431 222 S N 0.654 116.401 115.700 0.079 0.000 2.383 222 S HA -0.058 4.413 4.470 0.001 0.000 0.227 222 S C 2.244 176.940 174.600 0.160 0.000 1.026 222 S CA 0.875 59.128 58.200 0.089 0.000 0.981 222 S CB -0.212 63.055 63.200 0.112 0.000 0.818 222 S HN 0.380 nan 8.310 nan 0.000 0.472 223 A N 2.051 124.979 122.820 0.179 0.000 1.930 223 A HA 0.351 4.671 4.320 0.001 0.000 0.217 223 A C 2.508 180.193 177.584 0.168 0.000 1.175 223 A CA 1.569 53.675 52.037 0.115 0.000 0.627 223 A CB -1.377 17.613 19.000 -0.017 0.000 0.815 223 A HN 0.819 nan 8.150 nan 0.000 0.443 224 A N -0.555 122.384 122.820 0.198 0.000 1.902 224 A HA 0.006 4.326 4.320 0.001 0.000 0.217 224 A C 2.205 179.942 177.584 0.255 0.000 1.181 224 A CA 1.721 53.911 52.037 0.257 0.000 0.623 224 A CB -0.875 18.371 19.000 0.411 0.000 0.818 224 A HN 0.365 nan 8.150 nan 0.000 0.443 225 V N -1.017 119.013 119.914 0.193 0.000 2.407 225 V HA -0.247 3.873 4.120 0.001 0.000 0.248 225 V C 2.255 178.456 176.094 0.178 0.000 1.055 225 V CA 1.732 64.115 62.300 0.138 0.000 1.049 225 V CB -0.861 30.946 31.823 -0.027 0.000 0.662 225 V HN 0.870 nan 8.190 nan 0.000 0.455 226 W N 1.601 122.936 121.300 0.058 0.000 2.338 226 W HA -0.245 4.416 4.660 0.000 0.000 0.304 226 W C 2.725 179.302 176.519 0.097 0.000 1.212 226 W CA 2.469 59.853 57.345 0.064 0.000 1.264 226 W CB -0.538 28.947 29.460 0.042 0.000 1.142 226 W HN 0.506 nan 8.180 nan 0.000 0.512 227 S N 0.606 116.513 115.700 0.345 0.000 2.402 227 S HA -0.197 4.274 4.470 0.001 0.000 0.229 227 S C 2.072 176.821 174.600 0.249 0.000 1.021 227 S CA 1.324 59.728 58.200 0.339 0.000 0.974 227 S CB -0.967 62.449 63.200 0.360 0.000 0.800 227 S HN 0.327 nan 8.310 nan 0.000 0.484 228 L N 1.312 122.666 121.223 0.219 0.000 2.093 228 L HA 0.094 4.434 4.340 0.001 0.000 0.208 228 L C 2.970 179.989 176.870 0.247 0.000 1.085 228 L CA 1.060 56.085 54.840 0.309 0.000 0.755 228 L CB -1.022 41.225 42.059 0.313 0.000 0.904 228 L HN 0.524 nan 8.230 nan 0.000 0.435 229 G N 0.255 109.064 108.800 0.015 0.000 2.402 229 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 229 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 229 G C 1.517 176.264 174.900 -0.256 0.000 1.162 229 G CA 0.355 45.349 45.100 -0.177 0.000 0.777 229 G HN 0.132 nan 8.290 nan 0.000 0.539 230 I N 0.624 121.001 120.570 -0.322 0.000 2.226 230 I HA -0.100 4.070 4.170 0.001 0.000 0.245 230 I C 2.648 178.674 176.117 -0.150 0.000 1.100 230 I CA 0.834 61.906 61.300 -0.380 0.000 1.374 230 I CB -1.105 36.582 38.000 -0.522 0.000 1.057 230 I HN 0.172 nan 8.210 nan 0.000 0.413 231 L N 0.597 121.873 121.223 0.089 0.000 2.046 231 L HA -0.178 4.162 4.340 0.001 0.000 0.208 231 L C 2.315 179.250 176.870 0.108 0.000 1.077 231 L CA 1.556 56.537 54.840 0.235 0.000 0.747 231 L CB -0.690 41.579 42.059 0.351 0.000 0.896 231 L HN 0.128 nan 8.230 nan 0.000 0.432 232 L N -1.367 119.828 121.223 -0.047 0.000 2.046 232 L HA -0.219 4.121 4.340 0.001 0.000 0.208 232 L C 2.375 179.127 176.870 -0.195 0.000 1.077 232 L CA 1.910 56.557 54.840 -0.322 0.000 0.747 232 L CB -1.137 40.433 42.059 -0.815 0.000 0.896 232 L HN 0.460 nan 8.230 nan 0.000 0.432 233 Y N 0.434 120.572 120.300 -0.270 0.000 2.128 233 Y HA -0.303 4.248 4.550 0.001 0.000 0.284 233 Y C 2.436 178.228 175.900 -0.179 0.000 1.154 233 Y CA 2.182 60.131 58.100 -0.252 0.000 1.149 233 Y CB -0.460 37.762 38.460 -0.397 0.000 0.976 233 Y HN 0.487 nan 8.280 nan 0.000 0.505 234 D N -0.498 119.951 120.400 0.082 0.000 2.149 234 D HA -0.236 4.404 4.640 0.001 0.000 0.198 234 D C 2.079 178.387 176.300 0.013 0.000 0.990 234 D CA 1.950 55.990 54.000 0.067 0.000 0.839 234 D CB -0.188 40.679 40.800 0.111 0.000 0.948 234 D HN 0.436 nan 8.370 nan 0.000 0.460 235 M N -0.296 119.317 119.600 0.023 0.000 2.099 235 M HA -0.095 4.385 4.480 0.001 0.000 0.262 235 M C 2.288 178.573 176.300 -0.026 0.000 1.067 235 M CA 1.292 56.622 55.300 0.051 0.000 1.124 235 M CB -0.156 32.511 32.600 0.112 0.000 1.353 235 M HN 0.126 nan 8.290 nan 0.000 0.410 236 V N -4.099 115.745 119.914 -0.118 0.000 3.129 236 V HA -0.045 4.075 4.120 0.001 0.000 0.259 236 V C 1.550 177.522 176.094 -0.202 0.000 1.116 236 V CA 0.755 62.969 62.300 -0.145 0.000 1.127 236 V CB -0.781 30.933 31.823 -0.183 0.000 0.742 236 V HN 0.515 nan 8.190 nan 0.000 0.474 237 C N 0.687 119.805 119.300 -0.305 0.000 3.019 237 C HA 0.684 5.144 4.460 0.001 0.000 0.295 237 C C 2.120 177.019 174.990 -0.152 0.000 1.256 237 C CA 0.356 59.184 59.018 -0.318 0.000 1.706 237 C CB -0.266 27.045 27.740 -0.715 0.000 2.153 237 C HN 0.925 nan 8.230 nan 0.000 0.618 238 G N 0.974 109.711 108.800 -0.105 0.000 2.176 238 G HA2 -0.147 3.814 3.960 0.001 0.000 0.253 238 G HA3 -0.147 3.814 3.960 0.001 0.000 0.253 238 G C -0.487 174.387 174.900 -0.044 0.000 0.979 238 G CA 0.610 45.673 45.100 -0.063 0.000 0.641 238 G HN 0.498 nan 8.290 nan 0.000 0.530 239 D N -0.747 119.651 120.400 -0.005 0.000 2.653 239 D HA 0.369 5.009 4.640 0.001 0.000 0.258 239 D C 0.588 176.949 176.300 0.102 0.000 1.252 239 D CA -0.185 53.836 54.000 0.035 0.000 0.777 239 D CB 1.484 42.308 40.800 0.041 0.000 1.339 239 D HN 0.526 nan 8.370 nan 0.000 0.422 240 I N -0.907 119.679 120.570 0.027 0.000 2.779 240 I HA 0.304 4.475 4.170 0.001 0.000 0.285 240 I C -1.468 174.483 176.117 -0.276 0.000 1.134 240 I CA -1.233 59.996 61.300 -0.117 0.000 1.398 240 I CB 0.779 38.669 38.000 -0.184 0.000 1.404 240 I HN 0.127 nan 8.210 nan 0.000 0.587 241 P HA 0.070 nan 4.420 nan 0.000 0.221 241 P C -0.151 176.684 177.300 -0.775 0.000 1.155 241 P CA 1.061 63.406 63.100 -1.259 0.000 0.812 241 P CB 0.127 30.439 31.700 -2.314 0.000 0.801 242 F N -0.270 119.532 119.950 -0.245 0.000 2.532 242 F HA 0.401 4.928 4.527 0.000 0.000 0.321 242 F C 1.443 177.203 175.800 -0.066 0.000 1.089 242 F CA -0.962 56.975 58.000 -0.105 0.000 0.926 242 F CB 1.387 40.360 39.000 -0.045 0.000 1.168 242 F HN -0.304 nan 8.300 nan 0.000 0.459 243 E N 0.302 120.601 120.200 0.165 0.000 2.391 243 E HA 0.075 4.425 4.350 0.001 0.000 0.206 243 E C -0.268 176.212 176.600 -0.200 0.000 0.851 243 E CA 0.446 56.820 56.400 -0.043 0.000 1.059 243 E CB 0.324 29.945 29.700 -0.133 0.000 1.065 243 E HN 0.640 nan 8.360 nan 0.000 0.512 244 H N 0.377 119.494 119.070 0.079 0.000 2.567 244 H HA 0.173 4.729 4.556 0.001 0.000 0.345 244 H C 0.435 175.764 175.328 0.002 0.000 1.169 244 H CA -0.521 55.549 56.048 0.037 0.000 1.227 244 H CB 1.227 30.998 29.762 0.014 0.000 1.607 244 H HN -0.219 nan 8.280 nan 0.000 0.534 245 D N 1.317 121.777 120.400 0.101 0.000 2.133 245 D HA -0.158 4.482 4.640 0.001 0.000 0.195 245 D C 1.431 177.697 176.300 -0.056 0.000 0.997 245 D CA 1.400 55.403 54.000 0.004 0.000 0.840 245 D CB 0.055 40.847 40.800 -0.013 0.000 0.947 245 D HN 0.608 nan 8.370 nan 0.000 0.452 246 E N 0.637 120.822 120.200 -0.025 0.000 2.118 246 E HA -0.153 4.197 4.350 0.001 0.000 0.195 246 E C 2.015 178.545 176.600 -0.118 0.000 0.992 246 E CA 0.926 57.282 56.400 -0.072 0.000 0.804 246 E CB -0.130 29.537 29.700 -0.056 0.000 0.741 246 E HN 0.438 nan 8.360 nan 0.000 0.458 247 E N -0.049 120.091 120.200 -0.100 0.000 2.106 247 E HA -0.114 4.237 4.350 0.001 0.000 0.192 247 E C 2.041 178.247 176.600 -0.656 0.000 0.984 247 E CA 0.785 57.055 56.400 -0.215 0.000 0.806 247 E CB -0.090 29.620 29.700 0.017 0.000 0.750 247 E HN 0.260 nan 8.360 nan 0.000 0.458 248 I N 0.835 121.066 120.570 -0.565 0.000 2.179 248 I HA -0.270 3.900 4.170 0.001 0.000 0.242 248 I C 2.273 178.147 176.117 -0.405 0.000 1.088 248 I CA 1.088 62.025 61.300 -0.606 0.000 1.357 248 I CB -0.180 37.691 38.000 -0.214 0.000 1.051 248 I HN 0.099 nan 8.210 nan 0.000 0.409 249 I N 0.256 120.650 120.570 -0.294 0.000 2.286 249 I HA -0.278 3.893 4.170 0.001 0.000 0.248 249 I C 2.733 178.747 176.117 -0.172 0.000 1.115 249 I CA 1.237 62.399 61.300 -0.229 0.000 1.392 249 I CB -0.313 37.567 38.000 -0.200 0.000 1.065 249 I HN 0.170 nan 8.210 nan 0.000 0.418 250 R N 1.104 121.496 120.500 -0.180 0.000 2.115 250 R HA -0.056 4.284 4.340 0.001 0.000 0.226 250 R C 1.621 177.876 176.300 -0.076 0.000 1.100 250 R CA 1.068 57.102 56.100 -0.111 0.000 0.980 250 R CB -0.158 30.084 30.300 -0.097 0.000 0.875 250 R HN 0.396 nan 8.270 nan 0.000 0.445 251 G N 0.779 109.484 108.800 -0.158 0.000 2.187 251 G HA2 -0.360 3.601 3.960 0.001 0.000 0.261 251 G HA3 -0.360 3.601 3.960 0.001 0.000 0.261 251 G C -0.196 174.786 174.900 0.137 0.000 1.000 251 G CA 0.797 45.903 45.100 0.011 0.000 0.718 251 G HN 0.459 nan 8.290 nan 0.000 0.519 252 Q N 0.192 120.055 119.800 0.105 0.000 2.307 252 Q HA 0.533 4.873 4.340 0.001 0.000 0.259 252 Q C 0.059 176.206 176.000 0.245 0.000 0.998 252 Q CA -0.373 55.522 55.803 0.154 0.000 0.923 252 Q CB 1.291 30.092 28.738 0.105 0.000 1.196 252 Q HN 0.320 nan 8.270 nan 0.000 0.416 253 V N 6.343 126.349 119.914 0.154 0.000 2.383 253 V HA 0.364 4.485 4.120 0.001 0.000 0.275 253 V C -0.436 175.669 176.094 0.018 0.000 1.036 253 V CA -0.658 61.625 62.300 -0.028 0.000 0.889 253 V CB 0.294 32.013 31.823 -0.173 0.000 0.985 253 V HN 0.745 nan 8.190 nan 0.000 0.459 254 F N 5.842 125.697 119.950 -0.159 0.000 2.436 254 F HA 0.697 5.224 4.527 0.001 0.000 0.340 254 F C -0.683 175.053 175.800 -0.106 0.000 1.113 254 F CA -0.959 57.016 58.000 -0.041 0.000 1.022 254 F CB 1.030 40.033 39.000 0.005 0.000 1.128 254 F HN 0.356 nan 8.300 nan 0.000 0.466 255 F N 6.097 125.629 119.950 -0.697 0.000 2.410 255 F HA 0.379 4.906 4.527 0.001 0.000 0.349 255 F C 1.263 176.559 175.800 -0.840 0.000 1.117 255 F CA -0.370 57.316 58.000 -0.522 0.000 1.104 255 F CB 1.405 40.180 39.000 -0.374 0.000 1.122 255 F HN 0.557 nan 8.300 nan 0.000 0.483 256 R N 0.612 121.011 120.500 -0.169 0.000 2.265 256 R HA 0.236 4.576 4.340 0.001 0.000 0.194 256 R C -0.098 176.198 176.300 -0.006 0.000 0.931 256 R CA 0.166 56.290 56.100 0.041 0.000 1.032 256 R CB 0.246 30.682 30.300 0.227 0.000 0.980 256 R HN 0.442 nan 8.270 nan 0.000 0.497 257 Q N 1.050 120.820 119.800 -0.051 0.000 2.359 257 Q HA 0.301 4.641 4.340 0.001 0.000 0.275 257 Q C -0.823 175.127 176.000 -0.083 0.000 1.082 257 Q CA -1.063 54.704 55.803 -0.060 0.000 0.849 257 Q CB 1.946 30.634 28.738 -0.084 0.000 1.377 257 Q HN -0.019 nan 8.270 nan 0.000 0.452 258 R N 1.244 121.694 120.500 -0.083 0.000 2.421 258 R HA 0.264 4.604 4.340 0.001 0.000 0.305 258 R C -1.266 174.950 176.300 -0.139 0.000 1.039 258 R CA 0.176 56.213 56.100 -0.105 0.000 1.003 258 R CB -0.381 29.876 30.300 -0.072 0.000 0.959 258 R HN 0.336 nan 8.270 nan 0.000 0.427 259 V N 3.804 123.583 119.914 -0.226 0.000 2.733 259 V HA 0.157 4.278 4.120 0.001 0.000 0.306 259 V C 0.027 175.937 176.094 -0.306 0.000 1.084 259 V CA -0.951 61.174 62.300 -0.293 0.000 0.905 259 V CB 2.116 33.652 31.823 -0.479 0.000 1.010 259 V HN 0.948 nan 8.190 nan 0.000 0.424 260 S N 3.110 118.699 115.700 -0.185 0.000 2.566 260 S HA 0.061 4.531 4.470 0.001 0.000 0.280 260 S C 1.300 175.789 174.600 -0.186 0.000 1.343 260 S CA 0.416 58.548 58.200 -0.113 0.000 1.036 260 S CB 0.985 64.209 63.200 0.040 0.000 0.866 260 S HN 0.716 nan 8.310 nan 0.000 0.526 261 S N 1.497 117.128 115.700 -0.116 0.000 2.382 261 S HA -0.116 4.354 4.470 0.001 0.000 0.228 261 S C 1.813 176.392 174.600 -0.035 0.000 1.027 261 S CA 1.464 59.602 58.200 -0.104 0.000 0.991 261 S CB -0.492 62.676 63.200 -0.054 0.000 0.823 261 S HN 0.838 nan 8.310 nan 0.000 0.469 262 E N -0.161 120.058 120.200 0.032 0.000 2.072 262 E HA -0.156 4.195 4.350 0.001 0.000 0.191 262 E C 2.338 178.999 176.600 0.103 0.000 0.985 262 E CA 1.055 57.555 56.400 0.166 0.000 0.801 262 E CB -0.237 29.624 29.700 0.268 0.000 0.750 262 E HN 0.530 nan 8.360 nan 0.000 0.452 263 C N 1.210 120.325 119.300 -0.309 0.000 2.453 263 C HA -0.121 4.340 4.460 0.001 0.000 0.277 263 C C 2.654 177.356 174.990 -0.479 0.000 1.262 263 C CA 0.898 59.385 59.018 -0.886 0.000 1.718 263 C CB -0.693 26.342 27.740 -1.175 0.000 2.031 263 C HN 0.413 nan 8.230 nan 0.000 0.480 264 Q N -0.767 118.785 119.800 -0.414 0.000 2.096 264 Q HA -0.246 4.094 4.340 0.001 0.000 0.204 264 Q C 2.249 178.220 176.000 -0.048 0.000 0.982 264 Q CA 1.974 57.554 55.803 -0.372 0.000 0.850 264 Q CB -0.589 27.765 28.738 -0.639 0.000 0.901 264 Q HN 0.815 nan 8.270 nan 0.000 0.422 265 H N 0.798 119.825 119.070 -0.072 0.000 2.353 265 H HA -0.135 4.422 4.556 0.001 0.000 0.300 265 H C 2.071 177.438 175.328 0.064 0.000 1.090 265 H CA 1.382 57.455 56.048 0.041 0.000 1.327 265 H CB -0.014 29.819 29.762 0.118 0.000 1.383 265 H HN 0.211 nan 8.280 nan 0.000 0.508 266 L N 0.970 122.265 121.223 0.120 0.000 2.056 266 L HA -0.085 4.255 4.340 0.001 0.000 0.207 266 L C 2.528 179.362 176.870 -0.061 0.000 1.078 266 L CA 1.245 56.026 54.840 -0.099 0.000 0.749 266 L CB -0.810 41.014 42.059 -0.393 0.000 0.901 266 L HN 0.268 nan 8.230 nan 0.000 0.433 267 I N -0.720 119.786 120.570 -0.107 0.000 2.142 267 I HA -0.306 3.864 4.170 0.001 0.000 0.240 267 I C 2.616 178.712 176.117 -0.034 0.000 1.078 267 I CA 1.326 62.576 61.300 -0.083 0.000 1.343 267 I CB -0.307 37.712 38.000 0.031 0.000 1.046 267 I HN 0.212 nan 8.210 nan 0.000 0.405 268 R N -0.531 119.984 120.500 0.024 0.000 2.120 268 R HA -0.225 4.115 4.340 0.001 0.000 0.234 268 R C 2.107 178.453 176.300 0.077 0.000 1.123 268 R CA 1.437 57.554 56.100 0.028 0.000 0.975 268 R CB -0.360 29.957 30.300 0.027 0.000 0.866 268 R HN 0.455 nan 8.270 nan 0.000 0.446 269 W N 0.709 121.905 121.300 -0.173 0.000 2.379 269 W HA -0.144 4.517 4.660 0.001 0.000 0.307 269 W C 1.881 178.376 176.519 -0.040 0.000 1.200 269 W CA 0.074 57.348 57.345 -0.119 0.000 1.297 269 W CB -0.844 28.535 29.460 -0.135 0.000 1.140 269 W HN 0.008 nan 8.180 nan 0.000 0.507 270 C N 0.157 119.484 119.300 0.044 0.000 2.422 270 C HA -0.114 4.346 4.460 0.001 0.000 0.279 270 C C 2.297 177.252 174.990 -0.060 0.000 1.305 270 C CA 0.702 59.681 59.018 -0.064 0.000 1.757 270 C CB -1.438 26.256 27.740 -0.077 0.000 1.962 270 C HN 0.090 nan 8.230 nan 0.000 0.499 271 L N 0.816 121.962 121.223 -0.128 0.000 2.783 271 L HA 0.280 4.621 4.340 0.001 0.000 0.236 271 L C 1.050 178.031 176.870 0.185 0.000 1.225 271 L CA -0.456 54.204 54.840 -0.300 0.000 1.026 271 L CB -0.735 41.004 42.059 -0.534 0.000 1.314 271 L HN 0.153 nan 8.230 nan 0.000 0.489 272 A N 0.124 123.104 122.820 0.267 0.000 2.498 272 A HA 0.201 4.521 4.320 0.001 0.000 0.239 272 A C 1.296 179.104 177.584 0.372 0.000 1.068 272 A CA -0.145 52.068 52.037 0.292 0.000 0.766 272 A CB 0.485 19.654 19.000 0.281 0.000 1.003 272 A HN 0.391 nan 8.150 nan 0.000 0.497 273 L N 1.387 122.773 121.223 0.272 0.000 2.056 273 L HA -0.073 4.268 4.340 0.001 0.000 0.207 273 L C 1.268 178.219 176.870 0.135 0.000 1.078 273 L CA 1.084 56.038 54.840 0.191 0.000 0.749 273 L CB -0.280 41.848 42.059 0.114 0.000 0.901 273 L HN 0.668 nan 8.230 nan 0.000 0.433 274 R N 0.304 120.890 120.500 0.142 0.000 2.267 274 R HA 0.115 4.456 4.340 0.001 0.000 0.319 274 R C -1.582 174.803 176.300 0.142 0.000 1.067 274 R CA -1.656 54.518 56.100 0.124 0.000 0.936 274 R CB 0.577 30.941 30.300 0.108 0.000 1.006 274 R HN -0.088 nan 8.270 nan 0.000 0.452 275 P HA -0.258 nan 4.420 nan 0.000 0.216 275 P C 1.236 178.600 177.300 0.108 0.000 1.154 275 P CA 1.584 64.764 63.100 0.134 0.000 0.865 275 P CB 0.164 31.951 31.700 0.146 0.000 0.789 276 S N -1.546 114.209 115.700 0.092 0.000 2.442 276 S HA -0.139 4.332 4.470 0.001 0.000 0.236 276 S C 1.483 176.151 174.600 0.113 0.000 1.007 276 S CA 1.233 59.479 58.200 0.075 0.000 0.965 276 S CB -1.087 62.148 63.200 0.058 0.000 0.773 276 S HN 0.079 nan 8.310 nan 0.000 0.504 277 D N 1.446 121.936 120.400 0.150 0.000 2.363 277 D HA 0.124 4.764 4.640 0.001 0.000 0.220 277 D C 0.718 177.203 176.300 0.308 0.000 0.994 277 D CA 0.300 54.436 54.000 0.226 0.000 0.890 277 D CB -0.035 40.891 40.800 0.211 0.000 0.906 277 D HN 0.513 nan 8.370 nan 0.000 0.530 278 R N 1.333 121.924 120.500 0.152 0.000 2.582 278 R HA 0.262 4.602 4.340 0.001 0.000 0.271 278 R C -2.163 173.973 176.300 -0.273 0.000 1.078 278 R CA -1.281 54.798 56.100 -0.034 0.000 1.127 278 R CB 0.259 30.558 30.300 -0.002 0.000 1.038 278 R HN 0.008 nan 8.270 nan 0.000 0.500 279 P HA 0.018 nan 4.420 nan 0.000 0.274 279 P C -0.364 176.656 177.300 -0.466 0.000 1.231 279 P CA -0.315 62.246 63.100 -0.897 0.000 0.790 279 P CB 0.822 31.574 31.700 -1.579 0.000 0.951 280 T N -1.243 113.117 114.554 -0.324 0.000 2.788 280 T HA 0.204 4.555 4.350 0.001 0.000 0.280 280 T C 1.153 175.701 174.700 -0.253 0.000 0.984 280 T CA -0.212 61.708 62.100 -0.301 0.000 0.972 280 T CB -0.110 68.671 68.868 -0.145 0.000 1.039 280 T HN 0.085 nan 8.240 nan 0.000 0.530 281 F N 0.153 120.058 119.950 -0.075 0.000 2.171 281 F HA 0.064 4.592 4.527 0.001 0.000 0.300 281 F C 2.668 178.413 175.800 -0.092 0.000 1.090 281 F CA 1.280 59.216 58.000 -0.107 0.000 1.293 281 F CB -0.853 38.076 39.000 -0.119 0.000 1.013 281 F HN 0.819 nan 8.300 nan 0.000 0.486 282 E N 0.528 120.798 120.200 0.116 0.000 2.077 282 E HA -0.227 4.123 4.350 0.001 0.000 0.193 282 E C 1.955 178.616 176.600 0.101 0.000 0.989 282 E CA 1.576 58.029 56.400 0.088 0.000 0.800 282 E CB -0.103 29.645 29.700 0.081 0.000 0.746 282 E HN 0.498 nan 8.360 nan 0.000 0.452 283 E N 0.242 120.477 120.200 0.059 0.000 2.106 283 E HA -0.159 4.192 4.350 0.001 0.000 0.192 283 E C 2.209 178.884 176.600 0.125 0.000 0.984 283 E CA 0.960 57.419 56.400 0.099 0.000 0.806 283 E CB -0.033 29.659 29.700 -0.014 0.000 0.750 283 E HN 0.393 nan 8.360 nan 0.000 0.458 284 I N 1.176 121.762 120.570 0.027 0.000 2.142 284 I HA -0.308 3.863 4.170 0.001 0.000 0.240 284 I C 2.378 178.672 176.117 0.296 0.000 1.078 284 I CA 1.332 62.715 61.300 0.137 0.000 1.343 284 I CB -0.234 37.836 38.000 0.116 0.000 1.046 284 I HN 0.104 nan 8.210 nan 0.000 0.405 285 Q N 0.257 120.179 119.800 0.203 0.000 2.291 285 Q HA -0.118 4.223 4.340 0.001 0.000 0.205 285 Q C 1.316 177.557 176.000 0.402 0.000 0.970 285 Q CA 0.821 56.787 55.803 0.271 0.000 0.876 285 Q CB -0.065 28.639 28.738 -0.056 0.000 0.935 285 Q HN 0.480 nan 8.270 nan 0.000 0.455 286 N N -0.315 118.577 118.700 0.319 0.000 2.336 286 N HA -0.049 4.691 4.740 0.001 0.000 0.189 286 N C -0.038 175.664 175.510 0.321 0.000 1.113 286 N CA 0.181 53.404 53.050 0.287 0.000 0.858 286 N CB 0.119 38.740 38.487 0.223 0.000 0.970 286 N HN 0.299 nan 8.380 nan 0.000 0.471 287 H N 1.738 120.997 119.070 0.315 0.000 2.897 287 H HA 0.009 4.565 4.556 0.001 0.000 0.347 287 H C -1.422 174.069 175.328 0.271 0.000 1.068 287 H CA -0.810 55.444 56.048 0.342 0.000 1.426 287 H CB 1.581 31.612 29.762 0.449 0.000 1.410 287 H HN -0.068 nan 8.280 nan 0.000 0.597 288 P HA -0.163 nan 4.420 nan 0.000 0.216 288 P C 1.250 178.611 177.300 0.102 0.000 1.150 288 P CA 1.204 64.247 63.100 -0.095 0.000 0.837 288 P CB -0.172 31.391 31.700 -0.227 0.000 0.786 289 W N -0.557 120.833 121.300 0.149 0.000 2.421 289 W HA -0.047 4.614 4.660 0.000 0.000 0.270 289 W C 1.612 178.267 176.519 0.227 0.000 1.233 289 W CA 1.293 58.782 57.345 0.239 0.000 1.226 289 W CB -0.460 29.216 29.460 0.361 0.000 1.121 289 W HN -0.161 nan 8.180 nan 0.000 0.579 290 M N 0.821 120.614 119.600 0.321 0.000 2.495 290 M HA 0.049 4.530 4.480 0.001 0.000 0.237 290 M C 0.293 176.591 176.300 -0.003 0.000 1.131 290 M CA 0.590 56.010 55.300 0.201 0.000 1.032 290 M CB -0.627 32.306 32.600 0.554 0.000 1.513 290 M HN -0.201 nan 8.290 nan 0.000 0.488 291 Q N 1.086 120.850 119.800 -0.060 0.000 2.368 291 Q HA 0.092 4.433 4.340 0.001 0.000 0.237 291 Q C 0.113 175.982 176.000 -0.217 0.000 0.987 291 Q CA 0.329 56.060 55.803 -0.120 0.000 0.896 291 Q CB 0.422 29.122 28.738 -0.063 0.000 1.241 291 Q HN 0.296 nan 8.270 nan 0.000 0.485 292 D N -0.731 119.534 120.400 -0.224 0.000 2.699 292 D HA -0.162 4.478 4.640 0.001 0.000 0.239 292 D C -0.144 175.990 176.300 -0.277 0.000 1.136 292 D CA 0.391 54.259 54.000 -0.220 0.000 0.668 292 D CB -1.588 39.117 40.800 -0.160 0.000 1.060 292 D HN 0.306 nan 8.370 nan 0.000 0.429 293 V N 0.185 119.857 119.914 -0.403 0.000 2.843 293 V HA 0.123 4.243 4.120 0.001 0.000 0.305 293 V C 0.856 176.774 176.094 -0.292 0.000 1.065 293 V CA -0.238 61.806 62.300 -0.426 0.000 1.116 293 V CB 0.905 32.263 31.823 -0.775 0.000 0.968 293 V HN 0.206 nan 8.190 nan 0.000 0.487 294 L N 6.116 127.223 121.223 -0.195 0.000 2.418 294 L HA 0.375 4.716 4.340 0.001 0.000 0.265 294 L C 0.168 176.983 176.870 -0.092 0.000 1.143 294 L CA -0.413 54.360 54.840 -0.111 0.000 0.809 294 L CB 0.907 42.938 42.059 -0.047 0.000 1.124 294 L HN 0.520 nan 8.230 nan 0.000 0.456 295 L N 2.717 123.907 121.223 -0.055 0.000 2.464 295 L HA 0.111 4.452 4.340 0.001 0.000 0.264 295 L C -1.377 175.506 176.870 0.021 0.000 1.199 295 L CA -1.451 53.377 54.840 -0.019 0.000 0.818 295 L CB 0.261 42.313 42.059 -0.013 0.000 1.102 295 L HN 0.413 nan 8.230 nan 0.000 0.473 296 P HA -0.225 nan 4.420 nan 0.000 0.215 296 P C 1.243 178.574 177.300 0.052 0.000 1.157 296 P CA 0.954 64.091 63.100 0.062 0.000 0.874 296 P CB 0.203 31.928 31.700 0.042 0.000 0.790 297 Q N 0.304 120.121 119.800 0.030 0.000 2.084 297 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 297 Q C 2.011 178.028 176.000 0.028 0.000 0.978 297 Q CA 1.775 57.591 55.803 0.023 0.000 0.844 297 Q CB -0.847 27.896 28.738 0.010 0.000 0.898 297 Q HN 0.299 nan 8.270 nan 0.000 0.426 298 E N -1.123 119.091 120.200 0.024 0.000 2.077 298 E HA -0.151 4.200 4.350 0.001 0.000 0.193 298 E C 1.882 178.518 176.600 0.058 0.000 0.989 298 E CA 1.543 57.957 56.400 0.024 0.000 0.800 298 E CB -0.054 29.650 29.700 0.008 0.000 0.746 298 E HN 0.382 nan 8.360 nan 0.000 0.452 299 T N 0.846 115.449 114.554 0.082 0.000 2.720 299 T HA -0.202 4.148 4.350 0.001 0.000 0.268 299 T C 1.942 176.743 174.700 0.168 0.000 1.037 299 T CA 1.354 63.539 62.100 0.142 0.000 1.144 299 T CB -0.195 68.751 68.868 0.130 0.000 0.864 299 T HN 0.258 nan 8.240 nan 0.000 0.444 300 A N 1.349 124.240 122.820 0.117 0.000 1.897 300 A HA -0.054 4.266 4.320 0.001 0.000 0.215 300 A C 2.189 179.820 177.584 0.079 0.000 1.181 300 A CA 1.335 53.435 52.037 0.105 0.000 0.620 300 A CB -0.454 18.582 19.000 0.061 0.000 0.821 300 A HN 0.539 nan 8.150 nan 0.000 0.443 301 E N -0.421 119.807 120.200 0.047 0.000 2.110 301 E HA -0.142 4.208 4.350 0.001 0.000 0.193 301 E C 1.748 178.352 176.600 0.008 0.000 0.988 301 E CA 1.292 57.705 56.400 0.021 0.000 0.804 301 E CB -0.205 29.499 29.700 0.007 0.000 0.745 301 E HN 0.716 nan 8.360 nan 0.000 0.458 302 I N -0.321 120.242 120.570 -0.012 0.000 2.585 302 I HA -0.127 4.043 4.170 0.001 0.000 0.254 302 I C 1.963 177.928 176.117 -0.253 0.000 1.129 302 I CA 0.755 61.962 61.300 -0.155 0.000 1.455 302 I CB 0.061 37.917 38.000 -0.240 0.000 1.111 302 I HN 0.142 nan 8.210 nan 0.000 0.433 303 H N -0.828 118.278 119.070 0.059 0.000 2.855 303 H HA 0.262 4.818 4.556 0.001 0.000 0.259 303 H C 1.143 176.583 175.328 0.186 0.000 0.972 303 H CA 0.288 56.390 56.048 0.090 0.000 1.213 303 H CB 1.268 31.052 29.762 0.037 0.000 1.451 303 H HN 0.128 nan 8.280 nan 0.000 0.484 304 L N 1.310 122.710 121.223 0.295 0.000 2.640 304 L HA 0.037 4.378 4.340 0.001 0.000 0.230 304 L C 0.834 177.881 176.870 0.295 0.000 1.123 304 L CA 0.412 55.444 54.840 0.319 0.000 0.900 304 L CB -1.085 41.110 42.059 0.227 0.000 1.146 304 L HN 0.468 nan 8.230 nan 0.000 0.484 305 H N -0.772 118.352 119.070 0.089 0.000 2.741 305 H HA -0.165 4.392 4.556 0.001 0.000 0.305 305 H C -0.453 174.903 175.328 0.047 0.000 1.169 305 H CA 0.652 56.730 56.048 0.049 0.000 1.144 305 H CB -1.943 27.844 29.762 0.042 0.000 1.397 305 H HN 0.414 nan 8.280 nan 0.000 0.409 306 S N 0.000 115.632 115.700 -0.113 0.000 2.498 306 S HA 0.000 4.470 4.470 0.001 0.000 0.327 306 S CA 0.000 58.118 58.200 -0.137 0.000 1.107 306 S CB 0.000 63.093 63.200 -0.178 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517