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 2bzj_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 0.000 177.230 177.300 -0.116 0.000 1.155 33 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 33 P CB 0.000 31.703 31.700 0.004 0.000 0.726 34 L N 0.729 121.785 121.223 -0.278 0.000 2.453 34 L HA 0.147 4.490 4.340 0.005 0.000 0.190 34 L C 1.470 178.238 176.870 -0.170 0.000 1.093 34 L CA 0.583 55.127 54.840 -0.494 0.000 0.834 34 L CB 0.484 42.087 42.059 -0.760 0.000 1.090 34 L HN 0.203 nan 8.230 nan 0.000 0.489 35 E N 0.127 120.249 120.200 -0.131 0.000 2.274 35 E HA -0.134 4.219 4.350 0.005 0.000 0.194 35 E C 2.096 178.663 176.600 -0.054 0.000 0.996 35 E CA 1.191 57.553 56.400 -0.063 0.000 0.840 35 E CB 0.056 29.719 29.700 -0.063 0.000 0.772 35 E HN 0.540 nan 8.360 nan 0.000 0.491 36 S N -0.435 115.222 115.700 -0.073 0.000 2.436 36 S HA -0.104 4.369 4.470 0.005 0.000 0.228 36 S C 1.922 176.455 174.600 -0.111 0.000 1.014 36 S CA 0.582 58.738 58.200 -0.073 0.000 0.950 36 S CB 0.039 63.203 63.200 -0.062 0.000 0.784 36 S HN 0.172 nan 8.310 nan 0.000 0.504 37 Q N -0.609 119.097 119.800 -0.157 0.000 2.391 37 Q HA 0.269 4.612 4.340 0.005 0.000 0.211 37 Q C -0.920 174.671 176.000 -0.682 0.000 0.908 37 Q CA 0.304 55.888 55.803 -0.364 0.000 0.920 37 Q CB 0.423 28.963 28.738 -0.330 0.000 1.056 37 Q HN 0.677 nan 8.270 nan 0.000 0.523 38 Y N -0.096 120.188 120.300 -0.026 0.000 2.421 38 Y HA 0.278 4.831 4.550 0.005 0.000 0.339 38 Y C -0.704 175.186 175.900 -0.016 0.000 0.996 38 Y CA -0.962 57.134 58.100 -0.007 0.000 1.046 38 Y CB 1.671 40.132 38.460 0.002 0.000 1.226 38 Y HN -0.147 nan 8.280 nan 0.000 0.445 39 Q N 2.995 122.874 119.800 0.133 0.000 2.337 39 Q HA 0.366 4.709 4.340 0.005 0.000 0.255 39 Q C -1.065 174.992 176.000 0.095 0.000 0.997 39 Q CA -0.491 55.361 55.803 0.080 0.000 0.925 39 Q CB 1.254 30.024 28.738 0.053 0.000 1.212 39 Q HN 0.661 nan 8.270 nan 0.000 0.436 40 V N 5.246 125.194 119.914 0.057 0.000 2.455 40 V HA 0.491 4.614 4.120 0.005 0.000 0.273 40 V C 0.378 176.507 176.094 0.058 0.000 1.045 40 V CA 0.397 62.720 62.300 0.039 0.000 0.976 40 V CB 0.550 32.333 31.823 -0.066 0.000 0.993 40 V HN 0.889 nan 8.190 nan 0.000 0.475 41 G N 7.442 116.307 108.800 0.109 0.000 2.641 41 G HA2 0.590 4.553 3.960 0.005 0.000 0.239 41 G HA3 0.590 4.553 3.960 0.005 0.000 0.239 41 G C -2.601 172.411 174.900 0.187 0.000 1.402 41 G CA -1.020 44.151 45.100 0.120 0.000 1.046 41 G HN 0.666 nan 8.290 nan 0.000 0.565 42 P HA 0.164 nan 4.420 nan 0.000 0.270 42 P C -0.356 177.057 177.300 0.189 0.000 1.223 42 P CA -0.529 62.672 63.100 0.169 0.000 0.785 42 P CB 0.802 32.558 31.700 0.094 0.000 0.923 43 L N 2.443 123.721 121.223 0.092 0.000 2.477 43 L HA 0.007 4.350 4.340 0.005 0.000 0.272 43 L C 1.136 177.938 176.870 -0.114 0.000 1.157 43 L CA 0.508 55.204 54.840 -0.240 0.000 0.889 43 L CB -0.458 41.409 42.059 -0.319 0.000 1.158 43 L HN 0.305 nan 8.230 nan 0.000 0.473 44 L N 4.848 126.003 121.223 -0.114 0.000 2.162 44 L HA 0.356 4.699 4.340 0.005 0.000 0.205 44 L C 1.138 177.997 176.870 -0.019 0.000 1.086 44 L CA 0.629 55.448 54.840 -0.034 0.000 0.778 44 L CB -0.577 41.475 42.059 -0.010 0.000 0.928 44 L HN 0.877 nan 8.230 nan 0.000 0.446 45 G N -1.168 107.614 108.800 -0.029 0.000 2.322 45 G HA2 0.404 4.367 3.960 0.005 0.000 0.295 45 G HA3 0.404 4.367 3.960 0.005 0.000 0.295 45 G C -1.643 173.322 174.900 0.108 0.000 1.369 45 G CA 0.102 45.237 45.100 0.058 0.000 0.821 45 G HN 0.054 nan 8.290 nan 0.000 0.536 46 S N -1.526 114.216 115.700 0.070 0.000 2.547 46 S HA 0.993 5.466 4.470 0.005 0.000 0.270 46 S C 0.019 174.289 174.600 -0.550 0.000 1.150 46 S CA 0.586 58.648 58.200 -0.230 0.000 0.850 46 S CB 1.719 64.807 63.200 -0.186 0.000 1.118 46 S HN 2.691 nan 8.310 nan 0.000 0.461 47 G N 0.481 108.624 108.800 -1.094 0.000 2.435 47 G HA2 0.497 4.460 3.960 0.005 0.000 0.228 47 G HA3 0.497 4.460 3.960 0.005 0.000 0.228 47 G C 0.615 175.050 174.900 -0.775 0.000 1.198 47 G CA 0.145 44.741 45.100 -0.840 0.000 0.948 47 G HN 1.503 nan 8.290 nan 0.000 0.487 48 G N -0.026 108.479 108.800 -0.492 0.000 2.471 48 G HA2 0.119 4.082 3.960 0.005 0.000 0.219 48 G HA3 0.119 4.082 3.960 0.005 0.000 0.219 48 G C 1.550 176.319 174.900 -0.218 0.000 1.125 48 G CA 1.761 46.706 45.100 -0.258 0.000 0.775 48 G HN 0.803 nan 8.290 nan 0.000 0.548 49 F N 0.054 119.962 119.950 -0.071 0.000 2.661 49 F HA 0.426 4.957 4.527 0.006 0.000 0.298 49 F C 1.300 177.080 175.800 -0.033 0.000 1.137 49 F CA -0.192 57.768 58.000 -0.066 0.000 1.454 49 F CB -0.307 38.652 39.000 -0.068 0.000 1.103 49 F HN 0.390 nan 8.300 nan 0.000 0.577 50 G N 0.098 108.735 108.800 -0.272 0.000 2.341 50 G HA2 0.062 4.025 3.960 0.005 0.000 0.196 50 G HA3 0.062 4.025 3.960 0.005 0.000 0.196 50 G C -1.031 173.801 174.900 -0.114 0.000 1.231 50 G CA -0.441 44.611 45.100 -0.080 0.000 1.155 50 G HN 0.350 nan 8.290 nan 0.000 0.529 51 S N -0.621 115.148 115.700 0.114 0.000 2.519 51 S HA 0.680 5.153 4.470 0.005 0.000 0.309 51 S C -0.323 174.401 174.600 0.208 0.000 1.100 51 S CA -0.450 57.807 58.200 0.095 0.000 1.059 51 S CB 1.881 65.115 63.200 0.057 0.000 1.008 51 S HN 1.137 nan 8.310 nan 0.000 0.478 52 V N 4.133 124.110 119.914 0.106 0.000 2.417 52 V HA 0.503 4.626 4.120 0.005 0.000 0.291 52 V C -1.329 174.712 176.094 -0.088 0.000 1.024 52 V CA -0.595 61.773 62.300 0.113 0.000 0.861 52 V CB 0.874 32.757 31.823 0.100 0.000 0.985 52 V HN 0.847 nan 8.190 nan 0.000 0.436 53 Y N 1.567 121.948 120.300 0.135 0.000 2.468 53 Y HA 0.498 5.051 4.550 0.004 0.000 0.342 53 Y C 0.757 176.700 175.900 0.071 0.000 1.021 53 Y CA -0.434 57.727 58.100 0.102 0.000 1.079 53 Y CB 2.111 40.643 38.460 0.120 0.000 1.226 53 Y HN 0.579 nan 8.280 nan 0.000 0.460 54 S N 0.983 116.810 115.700 0.210 0.000 2.576 54 S HA 0.677 5.150 4.470 0.005 0.000 0.276 54 S C 0.073 174.769 174.600 0.159 0.000 1.339 54 S CA 0.149 58.436 58.200 0.145 0.000 1.039 54 S CB 0.064 63.330 63.200 0.110 0.000 0.902 54 S HN 0.952 nan 8.310 nan 0.000 0.516 55 G N 1.972 110.846 108.800 0.124 0.000 2.649 55 G HA2 0.626 4.589 3.960 0.005 0.000 0.290 55 G HA3 0.626 4.589 3.960 0.005 0.000 0.290 55 G C -1.514 173.467 174.900 0.135 0.000 1.426 55 G CA -0.623 44.554 45.100 0.128 0.000 0.794 55 G HN 1.006 nan 8.290 nan 0.000 0.483 56 I N -2.511 118.159 120.570 0.167 0.000 2.686 56 I HA 0.766 4.939 4.170 0.005 0.000 0.295 56 I C -0.287 175.971 176.117 0.235 0.000 1.114 56 I CA -1.299 60.099 61.300 0.164 0.000 1.038 56 I CB 2.334 40.392 38.000 0.097 0.000 1.238 56 I HN 0.529 nan 8.210 nan 0.000 0.420 57 R N 3.503 124.142 120.500 0.231 0.000 2.401 57 R HA 0.380 4.723 4.340 0.005 0.000 0.299 57 R C 0.323 176.605 176.300 -0.029 0.000 1.064 57 R CA -0.143 56.004 56.100 0.079 0.000 1.000 57 R CB 1.154 31.519 30.300 0.108 0.000 0.973 57 R HN 0.776 nan 8.270 nan 0.000 0.438 58 V N 2.964 122.801 119.914 -0.129 0.000 2.427 58 V HA -0.232 3.891 4.120 0.005 0.000 0.248 58 V C 2.155 178.209 176.094 -0.066 0.000 1.051 58 V CA 2.115 64.366 62.300 -0.082 0.000 1.048 58 V CB -0.343 31.417 31.823 -0.105 0.000 0.666 58 V HN 0.976 nan 8.190 nan 0.000 0.456 59 S N 1.324 116.971 115.700 -0.089 0.000 2.442 59 S HA -0.178 4.295 4.470 0.005 0.000 0.236 59 S C 1.100 175.685 174.600 -0.025 0.000 1.007 59 S CA 1.475 59.641 58.200 -0.056 0.000 0.965 59 S CB -0.264 62.898 63.200 -0.062 0.000 0.773 59 S HN 0.841 nan 8.310 nan 0.000 0.504 60 D N -1.221 119.172 120.400 -0.012 0.000 2.755 60 D HA 0.080 4.723 4.640 0.005 0.000 0.293 60 D C -0.296 176.015 176.300 0.019 0.000 1.642 60 D CA -0.408 53.596 54.000 0.006 0.000 0.825 60 D CB -1.536 39.272 40.800 0.014 0.000 1.303 60 D HN 0.111 nan 8.370 nan 0.000 0.434 61 N N 0.472 119.184 118.700 0.019 0.000 2.661 61 N HA -0.222 4.521 4.740 0.005 0.000 0.249 61 N C -0.101 175.440 175.510 0.051 0.000 1.142 61 N CA 0.413 53.483 53.050 0.034 0.000 0.727 61 N CB -1.515 36.988 38.487 0.027 0.000 1.099 61 N HN 0.468 nan 8.380 nan 0.000 0.558 62 L N 2.008 123.268 121.223 0.062 0.000 2.534 62 L HA 0.183 4.526 4.340 0.005 0.000 0.271 62 L C -1.671 175.256 176.870 0.095 0.000 1.178 62 L CA -0.823 54.063 54.840 0.076 0.000 0.907 62 L CB 0.230 42.343 42.059 0.090 0.000 1.164 62 L HN -0.029 nan 8.230 nan 0.000 0.482 63 P HA 0.137 nan 4.420 nan 0.000 0.271 63 P C -1.014 176.338 177.300 0.087 0.000 1.220 63 P CA -0.020 63.127 63.100 0.079 0.000 0.768 63 P CB 0.977 32.712 31.700 0.058 0.000 0.848 64 V N 0.015 119.985 119.914 0.094 0.000 3.141 64 V HA 0.957 5.080 4.120 0.005 0.000 0.312 64 V C -0.903 175.222 176.094 0.050 0.000 1.157 64 V CA -1.533 60.807 62.300 0.067 0.000 1.041 64 V CB 1.798 33.654 31.823 0.054 0.000 1.071 64 V HN 0.618 nan 8.190 nan 0.000 0.441 65 A N 2.488 125.324 122.820 0.027 0.000 2.330 65 A HA 0.914 5.237 4.320 0.005 0.000 0.327 65 A C -0.678 176.918 177.584 0.020 0.000 1.155 65 A CA -0.733 51.328 52.037 0.040 0.000 0.803 65 A CB 0.894 19.909 19.000 0.026 0.000 1.208 65 A HN 0.942 nan 8.150 nan 0.000 0.477 66 I N 2.103 122.719 120.570 0.076 0.000 2.411 66 I HA 0.343 4.516 4.170 0.005 0.000 0.284 66 I C -0.047 176.160 176.117 0.150 0.000 1.012 66 I CA -0.339 60.990 61.300 0.049 0.000 1.119 66 I CB 1.684 39.717 38.000 0.055 0.000 1.261 66 I HN 0.662 nan 8.210 nan 0.000 0.448 67 K N 6.343 126.773 120.400 0.049 0.000 2.274 67 K HA 0.442 4.765 4.320 0.005 0.000 0.262 67 K C -0.987 175.634 176.600 0.036 0.000 0.961 67 K CA -0.541 55.822 56.287 0.126 0.000 0.833 67 K CB 0.939 33.502 32.500 0.105 0.000 1.102 67 K HN 0.589 nan 8.250 nan 0.000 0.436 68 H N 2.343 121.539 119.070 0.210 0.000 2.459 68 H HA 0.371 4.930 4.556 0.005 0.000 0.332 68 H C -1.129 174.288 175.328 0.149 0.000 1.094 68 H CA -0.772 55.388 56.048 0.186 0.000 1.224 68 H CB 2.134 32.014 29.762 0.197 0.000 1.449 68 H HN 0.300 nan 8.280 nan 0.000 0.484 69 V N 3.676 123.735 119.914 0.241 0.000 2.733 69 V HA 0.168 4.291 4.120 0.005 0.000 0.306 69 V C -0.532 175.667 176.094 0.176 0.000 1.084 69 V CA -0.720 61.678 62.300 0.163 0.000 0.905 69 V CB 2.189 34.069 31.823 0.095 0.000 1.010 69 V HN 0.791 nan 8.190 nan 0.000 0.424 70 E N 4.500 124.778 120.200 0.130 0.000 2.360 70 E HA 0.192 4.545 4.350 0.005 0.000 0.269 70 E C 0.397 177.100 176.600 0.171 0.000 1.022 70 E CA -0.277 56.204 56.400 0.135 0.000 0.887 70 E CB 1.328 31.083 29.700 0.091 0.000 0.990 70 E HN 0.604 nan 8.360 nan 0.000 0.426 71 K N 2.020 122.560 120.400 0.233 0.000 2.063 71 K HA -0.189 4.134 4.320 0.005 0.000 0.208 71 K C 1.161 177.944 176.600 0.306 0.000 1.048 71 K CA 1.334 57.839 56.287 0.362 0.000 0.928 71 K CB 0.016 32.755 32.500 0.397 0.000 0.713 71 K HN 0.419 nan 8.250 nan 0.000 0.442 72 D N 0.467 120.985 120.400 0.196 0.000 2.190 72 D HA -0.158 4.485 4.640 0.005 0.000 0.200 72 D C 1.534 177.910 176.300 0.126 0.000 0.992 72 D CA 1.194 55.283 54.000 0.149 0.000 0.854 72 D CB -0.025 40.833 40.800 0.096 0.000 0.936 72 D HN 0.211 nan 8.370 nan 0.000 0.462 73 R N -0.300 120.259 120.500 0.097 0.000 2.317 73 R HA 0.239 4.582 4.340 0.005 0.000 0.208 73 R C 0.355 176.661 176.300 0.009 0.000 0.914 73 R CA -0.062 56.064 56.100 0.044 0.000 1.060 73 R CB 0.608 30.917 30.300 0.015 0.000 1.015 73 R HN 0.171 nan 8.270 nan 0.000 0.498 74 I N 1.660 122.243 120.570 0.022 0.000 2.301 74 I HA -0.001 4.172 4.170 0.005 0.000 0.292 74 I C 1.211 177.312 176.117 -0.027 0.000 1.046 74 I CA -0.061 61.147 61.300 -0.154 0.000 1.282 74 I CB 1.757 39.471 38.000 -0.477 0.000 1.409 74 I HN 0.065 nan 8.210 nan 0.000 0.484 75 S N 2.696 118.355 115.700 -0.068 0.000 2.456 75 S HA 0.089 4.562 4.470 0.005 0.000 0.224 75 S C 0.597 175.227 174.600 0.050 0.000 1.035 75 S CA -0.003 58.230 58.200 0.054 0.000 0.940 75 S CB 0.211 63.425 63.200 0.022 0.000 0.799 75 S HN 0.572 nan 8.310 nan 0.000 0.508 76 D N 0.674 120.968 120.400 -0.177 0.000 2.349 76 D HA 0.385 5.027 4.640 0.005 0.000 0.232 76 D C -1.786 174.303 176.300 -0.352 0.000 1.071 76 D CA -0.304 53.609 54.000 -0.146 0.000 0.832 76 D CB 1.019 41.733 40.800 -0.143 0.000 1.086 76 D HN 0.299 nan 8.370 nan 0.000 0.504 77 W N 1.488 122.742 121.300 -0.077 0.000 2.781 77 W HA 0.601 5.264 4.660 0.004 0.000 0.345 77 W C 0.555 177.013 176.519 -0.101 0.000 1.085 77 W CA -0.542 56.740 57.345 -0.105 0.000 1.198 77 W CB 2.055 31.471 29.460 -0.073 0.000 1.423 77 W HN 0.314 nan 8.180 nan 0.000 0.532 78 G N 0.382 109.248 108.800 0.109 0.000 3.086 78 G HA2 0.751 4.714 3.960 0.005 0.000 0.282 78 G HA3 0.751 4.714 3.960 0.005 0.000 0.282 78 G C -1.544 173.376 174.900 0.032 0.000 1.343 78 G CA -0.907 44.212 45.100 0.031 0.000 0.895 78 G HN 0.475 nan 8.290 nan 0.000 0.557 79 E N -1.248 118.949 120.200 -0.006 0.000 2.383 79 E HA 0.621 4.974 4.350 0.005 0.000 0.275 79 E C -1.284 175.301 176.600 -0.025 0.000 0.918 79 E CA -0.948 55.449 56.400 -0.005 0.000 0.764 79 E CB 2.009 31.719 29.700 0.017 0.000 1.252 79 E HN 0.349 nan 8.360 nan 0.000 0.449 80 L N 2.747 123.964 121.223 -0.010 0.000 2.350 80 L HA 0.285 4.628 4.340 0.005 0.000 0.275 80 L C -1.590 175.291 176.870 0.018 0.000 1.099 80 L CA -2.076 52.764 54.840 0.000 0.000 0.808 80 L CB 0.764 42.849 42.059 0.044 0.000 1.149 80 L HN 0.555 nan 8.230 nan 0.000 0.442 81 P HA -0.264 nan 4.420 nan 0.000 0.226 81 P C 0.592 177.905 177.300 0.023 0.000 1.154 81 P CA 1.784 64.891 63.100 0.012 0.000 0.901 81 P CB -0.170 31.536 31.700 0.010 0.000 0.788 82 N N -1.820 116.903 118.700 0.037 0.000 2.501 82 N HA 0.139 4.882 4.740 0.005 0.000 0.195 82 N C 0.920 176.459 175.510 0.048 0.000 1.213 82 N CA 0.837 53.913 53.050 0.043 0.000 0.864 82 N CB -1.124 37.397 38.487 0.056 0.000 0.999 82 N HN 0.192 nan 8.380 nan 0.000 0.454 83 G N -1.114 107.711 108.800 0.042 0.000 2.198 83 G HA2 -0.263 3.700 3.960 0.005 0.000 0.257 83 G HA3 -0.263 3.700 3.960 0.005 0.000 0.257 83 G C -0.345 174.591 174.900 0.060 0.000 1.042 83 G CA 0.451 45.576 45.100 0.040 0.000 0.791 83 G HN 0.454 nan 8.290 nan 0.000 0.502 84 T N -0.372 114.232 114.554 0.082 0.000 2.824 84 T HA 0.552 4.905 4.350 0.005 0.000 0.280 84 T C 0.431 175.191 174.700 0.099 0.000 0.995 84 T CA -0.647 61.527 62.100 0.124 0.000 1.009 84 T CB 2.002 70.997 68.868 0.212 0.000 0.955 84 T HN 0.465 nan 8.240 nan 0.000 0.452 85 R N 2.760 123.334 120.500 0.123 0.000 2.220 85 R HA 0.482 4.825 4.340 0.005 0.000 0.340 85 R C -0.373 176.051 176.300 0.207 0.000 1.076 85 R CA -0.354 55.825 56.100 0.131 0.000 0.920 85 R CB -0.211 30.133 30.300 0.073 0.000 1.062 85 R HN 0.598 nan 8.270 nan 0.000 0.469 86 V N 1.997 121.937 119.914 0.045 0.000 3.074 86 V HA 0.706 4.829 4.120 0.005 0.000 0.314 86 V C -2.651 173.208 176.094 -0.391 0.000 1.117 86 V CA -3.181 58.915 62.300 -0.340 0.000 1.014 86 V CB 1.817 33.223 31.823 -0.694 0.000 1.057 86 V HN 0.602 nan 8.190 nan 0.000 0.438 87 P HA 0.201 nan 4.420 nan 0.000 0.269 87 P C 0.585 177.550 177.300 -0.558 0.000 1.209 87 P CA -0.222 62.310 63.100 -0.947 0.000 0.776 87 P CB 0.453 31.547 31.700 -1.010 0.000 0.876 88 M N 2.689 122.030 119.600 -0.432 0.000 2.144 88 M HA -0.228 4.255 4.480 0.005 0.000 0.260 88 M C 1.792 177.935 176.300 -0.262 0.000 1.067 88 M CA 1.837 56.977 55.300 -0.266 0.000 1.095 88 M CB -1.103 31.384 32.600 -0.188 0.000 1.365 88 M HN 0.493 nan 8.290 nan 0.000 0.406 89 E N -0.995 119.031 120.200 -0.291 0.000 2.097 89 E HA -0.202 4.151 4.350 0.005 0.000 0.196 89 E C 1.745 178.186 176.600 -0.266 0.000 1.000 89 E CA 1.860 58.127 56.400 -0.222 0.000 0.804 89 E CB -0.091 29.497 29.700 -0.187 0.000 0.740 89 E HN 0.430 nan 8.360 nan 0.000 0.454 90 V N 0.281 119.970 119.914 -0.374 0.000 2.295 90 V HA -0.252 3.871 4.120 0.005 0.000 0.246 90 V C 2.433 178.324 176.094 -0.339 0.000 1.049 90 V CA 1.491 63.533 62.300 -0.430 0.000 1.024 90 V CB -0.345 31.039 31.823 -0.732 0.000 0.648 90 V HN 0.213 nan 8.190 nan 0.000 0.447 91 V N 0.022 119.755 119.914 -0.303 0.000 2.282 91 V HA -0.311 3.812 4.120 0.005 0.000 0.249 91 V C 2.317 178.299 176.094 -0.186 0.000 1.057 91 V CA 2.312 64.487 62.300 -0.208 0.000 1.032 91 V CB -0.619 31.107 31.823 -0.162 0.000 0.645 91 V HN 0.451 nan 8.190 nan 0.000 0.447 92 L N -1.032 120.074 121.223 -0.196 0.000 2.046 92 L HA -0.177 4.166 4.340 0.005 0.000 0.208 92 L C 2.438 179.100 176.870 -0.345 0.000 1.077 92 L CA 1.478 56.192 54.840 -0.210 0.000 0.747 92 L CB -0.580 41.396 42.059 -0.138 0.000 0.896 92 L HN 0.294 nan 8.230 nan 0.000 0.432 93 L N -0.289 120.710 121.223 -0.373 0.000 2.046 93 L HA -0.208 4.135 4.340 0.005 0.000 0.208 93 L C 2.693 179.415 176.870 -0.247 0.000 1.077 93 L CA 1.331 55.931 54.840 -0.400 0.000 0.747 93 L CB -0.413 41.474 42.059 -0.287 0.000 0.896 93 L HN 0.215 nan 8.230 nan 0.000 0.432 94 K N 0.161 120.451 120.400 -0.184 0.000 2.103 94 K HA -0.218 4.105 4.320 0.005 0.000 0.207 94 K C 2.125 178.662 176.600 -0.105 0.000 1.048 94 K CA 1.429 57.650 56.287 -0.110 0.000 0.930 94 K CB -0.079 32.370 32.500 -0.084 0.000 0.716 94 K HN 0.243 nan 8.250 nan 0.000 0.444 95 K N 0.455 120.774 120.400 -0.136 0.000 2.097 95 K HA -0.109 4.214 4.320 0.005 0.000 0.206 95 K C 1.906 178.427 176.600 -0.132 0.000 1.049 95 K CA 1.496 57.709 56.287 -0.122 0.000 0.933 95 K CB 0.097 32.522 32.500 -0.124 0.000 0.717 95 K HN 0.133 nan 8.250 nan 0.000 0.442 96 V N -3.292 116.522 119.914 -0.166 0.000 3.650 96 V HA 0.128 4.251 4.120 0.005 0.000 0.271 96 V C 1.123 177.270 176.094 0.088 0.000 1.281 96 V CA 0.486 62.735 62.300 -0.086 0.000 1.120 96 V CB 0.891 32.612 31.823 -0.169 0.000 0.856 96 V HN -0.023 nan 8.190 nan 0.000 0.443 97 S N 0.739 116.430 115.700 -0.016 0.000 2.605 97 S HA 0.254 4.727 4.470 0.005 0.000 0.217 97 S C 0.928 175.535 174.600 0.012 0.000 0.958 97 S CA 0.081 58.281 58.200 -0.000 0.000 0.919 97 S CB -0.122 63.058 63.200 -0.034 0.000 0.780 97 S HN 0.585 nan 8.310 nan 0.000 0.507 98 S N 1.885 117.600 115.700 0.025 0.000 2.537 98 S HA 0.601 5.074 4.470 0.005 0.000 0.275 98 S C 0.765 175.361 174.600 -0.007 0.000 1.272 98 S CA -0.066 58.133 58.200 -0.003 0.000 1.050 98 S CB 0.898 64.094 63.200 -0.006 0.000 0.961 98 S HN 0.694 nan 8.310 nan 0.000 0.496 99 G N 2.225 110.958 108.800 -0.111 0.000 2.860 99 G HA2 -0.192 3.771 3.960 0.005 0.000 0.553 99 G HA3 -0.192 3.771 3.960 0.005 0.000 0.553 99 G C -0.743 174.053 174.900 -0.173 0.000 1.439 99 G CA -0.855 44.109 45.100 -0.226 0.000 0.879 99 G HN 0.470 nan 8.290 nan 0.000 0.545 100 F N 1.365 121.278 119.950 -0.062 0.000 2.443 100 F HA 0.627 5.157 4.527 0.005 0.000 0.353 100 F C 1.260 176.941 175.800 -0.197 0.000 1.101 100 F CA -0.033 57.910 58.000 -0.095 0.000 1.226 100 F CB 1.491 40.453 39.000 -0.063 0.000 1.140 100 F HN 1.113 nan 8.300 nan 0.000 0.557 101 S N 0.066 115.750 115.700 -0.026 0.000 2.636 101 S HA 0.571 5.044 4.470 0.005 0.000 0.268 101 S C 0.118 174.642 174.600 -0.127 0.000 1.159 101 S CA -0.500 57.553 58.200 -0.246 0.000 0.815 101 S CB 1.121 63.867 63.200 -0.757 0.000 1.130 101 S HN 0.840 nan 8.310 nan 0.000 0.471 102 G N 0.068 108.789 108.800 -0.131 0.000 3.295 102 G HA2 0.430 4.393 3.960 0.005 0.000 0.231 102 G HA3 0.430 4.393 3.960 0.005 0.000 0.231 102 G C -0.224 174.655 174.900 -0.035 0.000 1.277 102 G CA 0.051 45.102 45.100 -0.082 0.000 1.013 102 G HN 0.745 nan 8.290 nan 0.000 0.509 103 V N 1.828 121.740 119.914 -0.005 0.000 2.459 103 V HA 0.266 4.389 4.120 0.005 0.000 0.295 103 V C 0.187 176.315 176.094 0.057 0.000 1.029 103 V CA -1.299 61.056 62.300 0.091 0.000 0.874 103 V CB 1.932 33.860 31.823 0.176 0.000 0.985 103 V HN 0.083 nan 8.190 nan 0.000 0.438 104 I N 4.779 125.394 120.570 0.075 0.000 2.742 104 I HA 0.077 4.250 4.170 0.005 0.000 0.287 104 I C 0.950 177.092 176.117 0.041 0.000 1.186 104 I CA 0.629 61.959 61.300 0.050 0.000 1.417 104 I CB -0.247 37.781 38.000 0.046 0.000 1.377 104 I HN 0.601 nan 8.210 nan 0.000 0.556 105 R N 5.012 125.529 120.500 0.029 0.000 2.390 105 R HA 0.316 4.659 4.340 0.005 0.000 0.291 105 R C -0.320 175.987 176.300 0.013 0.000 1.070 105 R CA -0.953 55.156 56.100 0.015 0.000 1.014 105 R CB 0.829 31.148 30.300 0.032 0.000 1.007 105 R HN 0.341 nan 8.270 nan 0.000 0.466 106 L N 4.304 125.523 121.223 -0.007 0.000 2.361 106 L HA 0.083 4.426 4.340 0.005 0.000 0.278 106 L C 0.355 177.248 176.870 0.038 0.000 1.113 106 L CA 0.587 55.434 54.840 0.012 0.000 0.849 106 L CB 0.519 42.572 42.059 -0.009 0.000 1.155 106 L HN 0.711 nan 8.230 nan 0.000 0.452 107 L N 2.986 124.240 121.223 0.051 0.000 2.253 107 L HA 0.316 4.659 4.340 0.005 0.000 0.205 107 L C 0.284 177.192 176.870 0.063 0.000 1.078 107 L CA 0.329 55.209 54.840 0.066 0.000 0.805 107 L CB -0.106 42.009 42.059 0.092 0.000 0.963 107 L HN 0.650 nan 8.230 nan 0.000 0.459 108 D N -1.939 118.495 120.400 0.057 0.000 2.725 108 D HA 0.292 4.934 4.640 0.005 0.000 0.292 108 D C -2.067 174.245 176.300 0.021 0.000 1.288 108 D CA -0.362 53.612 54.000 -0.043 0.000 0.784 108 D CB 1.815 42.561 40.800 -0.090 0.000 1.308 108 D HN -0.006 nan 8.370 nan 0.000 0.429 109 W N 0.928 122.005 121.300 -0.372 0.000 3.363 109 W HA 0.659 5.322 4.660 0.005 0.000 0.306 109 W C -2.161 174.040 176.519 -0.529 0.000 1.253 109 W CA -0.990 56.195 57.345 -0.267 0.000 1.195 109 W CB -0.015 29.398 29.460 -0.078 0.000 1.366 109 W HN 0.256 nan 8.180 nan 0.000 0.551 110 F N 1.561 121.683 119.950 0.287 0.000 2.563 110 F HA 0.396 4.926 4.527 0.004 0.000 0.316 110 F C 0.091 176.078 175.800 0.312 0.000 1.076 110 F CA -1.084 56.987 58.000 0.119 0.000 0.921 110 F CB 2.433 41.447 39.000 0.022 0.000 1.209 110 F HN 0.383 nan 8.300 nan 0.000 0.462 111 E N 2.609 123.004 120.200 0.326 0.000 2.191 111 E HA 0.589 4.942 4.350 0.005 0.000 0.278 111 E C -0.811 175.762 176.600 -0.046 0.000 0.972 111 E CA -0.528 55.832 56.400 -0.067 0.000 0.804 111 E CB 1.193 30.861 29.700 -0.052 0.000 1.110 111 E HN 0.636 nan 8.360 nan 0.000 0.394 112 R N 3.238 123.648 120.500 -0.151 0.000 2.943 112 R HA 0.316 4.659 4.340 0.005 0.000 0.246 112 R C -1.828 174.419 176.300 -0.089 0.000 1.201 112 R CA -1.891 54.172 56.100 -0.063 0.000 1.056 112 R CB 0.759 31.054 30.300 -0.010 0.000 1.243 112 R HN 0.390 nan 8.270 nan 0.000 0.498 113 P HA -0.129 nan 4.420 nan 0.000 0.215 113 P C -0.188 177.104 177.300 -0.014 0.000 1.153 113 P CA 1.463 64.550 63.100 -0.023 0.000 0.853 113 P CB 0.283 31.980 31.700 -0.005 0.000 0.788 114 D N -1.919 118.481 120.400 0.001 0.000 2.503 114 D HA 0.135 4.778 4.640 0.005 0.000 0.218 114 D C 0.289 176.628 176.300 0.065 0.000 1.183 114 D CA 0.351 54.374 54.000 0.038 0.000 0.827 114 D CB 0.590 41.416 40.800 0.043 0.000 1.034 114 D HN 0.219 nan 8.370 nan 0.000 0.510 115 S N -0.853 114.860 115.700 0.022 0.000 2.588 115 S HA 0.644 5.117 4.470 0.005 0.000 0.269 115 S C -1.158 173.409 174.600 -0.054 0.000 1.157 115 S CA -0.859 57.392 58.200 0.084 0.000 0.824 115 S CB 1.526 64.817 63.200 0.152 0.000 1.126 115 S HN -0.113 nan 8.310 nan 0.000 0.464 116 F N 0.506 120.548 119.950 0.153 0.000 2.492 116 F HA 0.721 5.250 4.527 0.004 0.000 0.327 116 F C -0.288 175.584 175.800 0.119 0.000 1.079 116 F CA -0.674 57.423 58.000 0.162 0.000 0.967 116 F CB 2.251 41.306 39.000 0.093 0.000 1.169 116 F HN 0.488 nan 8.300 nan 0.000 0.472 117 V N 4.497 124.610 119.914 0.331 0.000 2.487 117 V HA 0.441 4.564 4.120 0.005 0.000 0.298 117 V C -0.849 175.391 176.094 0.244 0.000 1.028 117 V CA -0.711 61.660 62.300 0.119 0.000 0.860 117 V CB 1.646 33.467 31.823 -0.003 0.000 0.991 117 V HN 0.402 nan 8.190 nan 0.000 0.427 118 L N 5.713 127.000 121.223 0.107 0.000 2.322 118 L HA 0.580 4.923 4.340 0.005 0.000 0.281 118 L C -0.345 176.546 176.870 0.035 0.000 1.014 118 L CA -0.252 54.657 54.840 0.115 0.000 0.815 118 L CB 1.721 43.818 42.059 0.063 0.000 1.247 118 L HN 0.393 nan 8.230 nan 0.000 0.421 119 I N 5.243 125.830 120.570 0.028 0.000 2.330 119 I HA 0.441 4.614 4.170 0.005 0.000 0.289 119 I C -0.238 175.867 176.117 -0.022 0.000 1.001 119 I CA -0.337 60.913 61.300 -0.083 0.000 1.193 119 I CB 1.096 38.967 38.000 -0.215 0.000 1.345 119 I HN 0.415 nan 8.210 nan 0.000 0.461 120 L N 4.933 126.144 121.223 -0.019 0.000 2.333 120 L HA 0.470 4.813 4.340 0.005 0.000 0.263 120 L C 0.485 177.367 176.870 0.020 0.000 1.014 120 L CA -0.870 53.977 54.840 0.010 0.000 0.820 120 L CB 1.795 43.861 42.059 0.012 0.000 1.352 120 L HN 0.454 nan 8.230 nan 0.000 0.421 121 E N 1.270 121.489 120.200 0.030 0.000 2.415 121 E HA 0.139 4.492 4.350 0.005 0.000 0.262 121 E C -0.471 176.145 176.600 0.027 0.000 1.038 121 E CA 0.087 56.509 56.400 0.037 0.000 0.921 121 E CB 0.824 30.546 29.700 0.037 0.000 0.950 121 E HN 0.274 nan 8.360 nan 0.000 0.438 122 R N 3.554 124.073 120.500 0.032 0.000 2.468 122 R HA 0.281 4.624 4.340 0.005 0.000 0.302 122 R C -2.624 173.689 176.300 0.022 0.000 1.041 122 R CA -1.974 54.141 56.100 0.025 0.000 0.899 122 R CB 0.899 31.220 30.300 0.036 0.000 1.167 122 R HN 0.253 nan 8.270 nan 0.000 0.483 123 P HA 0.110 nan 4.420 nan 0.000 0.269 123 P C -1.211 176.098 177.300 0.014 0.000 1.215 123 P CA -0.100 63.003 63.100 0.005 0.000 0.780 123 P CB 0.983 32.675 31.700 -0.012 0.000 0.898 124 E N 1.902 122.113 120.200 0.018 0.000 2.287 124 E HA 0.397 4.750 4.350 0.005 0.000 0.274 124 E C -2.730 173.887 176.600 0.027 0.000 0.896 124 E CA -2.082 54.334 56.400 0.026 0.000 0.788 124 E CB 0.743 30.460 29.700 0.029 0.000 1.244 124 E HN 0.222 nan 8.360 nan 0.000 0.408 125 P HA 0.388 nan 4.420 nan 0.000 0.276 125 P C -1.062 176.261 177.300 0.038 0.000 1.244 125 P CA -0.633 62.492 63.100 0.041 0.000 0.801 125 P CB 1.250 32.981 31.700 0.053 0.000 1.006 126 V N 1.039 120.975 119.914 0.037 0.000 2.888 126 V HA 0.449 4.572 4.120 0.005 0.000 0.309 126 V C -1.219 174.899 176.094 0.041 0.000 1.114 126 V CA -0.465 61.848 62.300 0.023 0.000 0.940 126 V CB 2.061 33.888 31.823 0.006 0.000 1.021 126 V HN 0.741 nan 8.190 nan 0.000 0.426 127 Q N 2.961 122.784 119.800 0.038 0.000 2.331 127 Q HA 0.443 4.786 4.340 0.005 0.000 0.272 127 Q C -1.277 174.747 176.000 0.040 0.000 1.062 127 Q CA -0.724 55.125 55.803 0.077 0.000 0.806 127 Q CB 2.181 31.020 28.738 0.169 0.000 1.312 127 Q HN 1.009 nan 8.270 nan 0.000 0.431 128 D N 1.689 122.125 120.400 0.060 0.000 2.362 128 D HA 0.014 4.657 4.640 0.005 0.000 0.242 128 D C 0.810 177.173 176.300 0.106 0.000 1.132 128 D CA -0.548 53.476 54.000 0.041 0.000 0.907 128 D CB 0.880 41.701 40.800 0.035 0.000 1.195 128 D HN 0.477 nan 8.370 nan 0.000 0.429 129 L N 2.042 123.300 121.223 0.059 0.000 2.141 129 L HA 0.015 4.358 4.340 0.005 0.000 0.209 129 L C 1.629 178.642 176.870 0.239 0.000 1.094 129 L CA 1.386 56.292 54.840 0.110 0.000 0.763 129 L CB -0.906 41.165 42.059 0.019 0.000 0.908 129 L HN 0.705 nan 8.230 nan 0.000 0.437 130 F N 0.513 120.520 119.950 0.094 0.000 2.069 130 F HA -0.264 4.266 4.527 0.006 0.000 0.298 130 F C 2.128 177.998 175.800 0.117 0.000 1.113 130 F CA 2.163 60.224 58.000 0.102 0.000 1.214 130 F CB -0.423 38.615 39.000 0.063 0.000 0.978 130 F HN 0.191 nan 8.300 nan 0.000 0.474 131 D N -0.435 120.132 120.400 0.278 0.000 2.123 131 D HA -0.254 4.389 4.640 0.005 0.000 0.196 131 D C 2.060 178.420 176.300 0.101 0.000 0.992 131 D CA 1.759 55.858 54.000 0.166 0.000 0.833 131 D CB -0.422 40.510 40.800 0.220 0.000 0.954 131 D HN 0.357 nan 8.370 nan 0.000 0.455 132 F N 0.508 120.472 119.950 0.024 0.000 2.102 132 F HA -0.092 4.438 4.527 0.005 0.000 0.298 132 F C 1.962 177.759 175.800 -0.007 0.000 1.105 132 F CA 1.221 59.243 58.000 0.036 0.000 1.239 132 F CB -0.104 38.955 39.000 0.098 0.000 0.991 132 F HN -0.042 nan 8.300 nan 0.000 0.474 133 I N -0.553 120.100 120.570 0.139 0.000 2.252 133 I HA -0.295 3.877 4.170 0.005 0.000 0.245 133 I C 2.221 178.237 176.117 -0.168 0.000 1.102 133 I CA 1.612 62.904 61.300 -0.014 0.000 1.385 133 I CB -0.823 37.189 38.000 0.020 0.000 1.064 133 I HN 0.119 nan 8.210 nan 0.000 0.414 134 T N 0.226 114.618 114.554 -0.270 0.000 2.665 134 T HA -0.225 4.128 4.350 0.005 0.000 0.268 134 T C 1.758 176.358 174.700 -0.167 0.000 1.035 134 T CA 1.588 63.526 62.100 -0.271 0.000 1.151 134 T CB -0.262 68.391 68.868 -0.360 0.000 0.862 134 T HN 0.432 nan 8.240 nan 0.000 0.438 135 E N 0.405 120.510 120.200 -0.158 0.000 2.072 135 E HA -0.000 4.353 4.350 0.005 0.000 0.190 135 E C 2.434 178.918 176.600 -0.194 0.000 0.982 135 E CA 0.712 57.021 56.400 -0.152 0.000 0.803 135 E CB 0.008 29.622 29.700 -0.144 0.000 0.755 135 E HN 0.357 nan 8.360 nan 0.000 0.453 136 R N -0.058 120.270 120.500 -0.286 0.000 2.290 136 R HA 0.151 4.494 4.340 0.005 0.000 0.197 136 R C 0.895 177.086 176.300 -0.182 0.000 0.913 136 R CA 0.338 56.266 56.100 -0.287 0.000 1.040 136 R CB 0.830 30.821 30.300 -0.516 0.000 0.992 136 R HN 0.141 nan 8.270 nan 0.000 0.500 137 G N 1.258 109.966 108.800 -0.153 0.000 2.645 137 G HA2 -0.317 3.646 3.960 0.005 0.000 0.246 137 G HA3 -0.317 3.646 3.960 0.005 0.000 0.246 137 G C -0.246 174.602 174.900 -0.087 0.000 1.322 137 G CA -0.434 44.601 45.100 -0.108 0.000 0.898 137 G HN 0.433 nan 8.290 nan 0.000 0.573 138 A N -0.439 122.337 122.820 -0.074 0.000 2.540 138 A HA 0.498 4.821 4.320 0.005 0.000 0.239 138 A C 0.940 178.493 177.584 -0.051 0.000 1.061 138 A CA 0.551 52.548 52.037 -0.066 0.000 0.758 138 A CB -0.216 18.736 19.000 -0.081 0.000 0.991 138 A HN 1.240 nan 8.150 nan 0.000 0.502 139 L N 2.652 123.855 121.223 -0.033 0.000 2.350 139 L HA 0.193 4.536 4.340 0.005 0.000 0.275 139 L C 0.795 177.636 176.870 -0.050 0.000 1.099 139 L CA -0.434 54.384 54.840 -0.036 0.000 0.808 139 L CB 0.536 42.577 42.059 -0.030 0.000 1.149 139 L HN 0.766 nan 8.230 nan 0.000 0.442 140 Q N 1.675 121.439 119.800 -0.061 0.000 2.333 140 Q HA -0.066 4.277 4.340 0.005 0.000 0.299 140 Q C 0.786 176.761 176.000 -0.042 0.000 1.067 140 Q CA 0.170 55.949 55.803 -0.039 0.000 0.943 140 Q CB 0.844 29.577 28.738 -0.008 0.000 1.233 140 Q HN 0.557 nan 8.270 nan 0.000 0.401 141 E N 1.847 122.076 120.200 0.050 0.000 2.118 141 E HA -0.280 4.073 4.350 0.005 0.000 0.195 141 E C 1.602 178.230 176.600 0.047 0.000 0.992 141 E CA 1.212 57.728 56.400 0.195 0.000 0.804 141 E CB 0.102 30.003 29.700 0.334 0.000 0.741 141 E HN 0.651 nan 8.360 nan 0.000 0.458 142 E N 0.675 120.836 120.200 -0.065 0.000 2.077 142 E HA -0.219 4.134 4.350 0.005 0.000 0.193 142 E C 2.119 178.552 176.600 -0.278 0.000 0.989 142 E CA 0.730 57.044 56.400 -0.143 0.000 0.800 142 E CB 0.048 29.742 29.700 -0.011 0.000 0.746 142 E HN 0.108 nan 8.360 nan 0.000 0.452 143 L N 0.775 121.696 121.223 -0.503 0.000 2.044 143 L HA 0.017 4.360 4.340 0.005 0.000 0.205 143 L C 2.297 178.853 176.870 -0.524 0.000 1.075 143 L CA 2.109 56.498 54.840 -0.752 0.000 0.747 143 L CB -0.864 40.597 42.059 -0.997 0.000 0.903 143 L HN 0.161 nan 8.230 nan 0.000 0.435 144 A N -0.203 122.485 122.820 -0.221 0.000 1.940 144 A HA -0.278 4.045 4.320 0.005 0.000 0.219 144 A C 2.546 180.298 177.584 0.281 0.000 1.176 144 A CA 1.961 54.044 52.037 0.077 0.000 0.631 144 A CB -0.703 18.405 19.000 0.180 0.000 0.814 144 A HN 0.545 nan 8.150 nan 0.000 0.446 145 R N -0.509 120.049 120.500 0.096 0.000 2.066 145 R HA -0.114 4.229 4.340 0.005 0.000 0.232 145 R C 2.472 178.833 176.300 0.102 0.000 1.131 145 R CA 1.877 57.915 56.100 -0.104 0.000 0.955 145 R CB -0.440 29.474 30.300 -0.644 0.000 0.851 145 R HN 0.481 nan 8.270 nan 0.000 0.432 146 S N -0.230 115.483 115.700 0.021 0.000 2.356 146 S HA -0.125 4.348 4.470 0.005 0.000 0.223 146 S C 1.850 176.659 174.600 0.349 0.000 1.032 146 S CA 1.200 59.470 58.200 0.116 0.000 1.005 146 S CB -0.385 62.831 63.200 0.028 0.000 0.867 146 S HN 0.477 nan 8.310 nan 0.000 0.449 147 F N -0.103 119.904 119.950 0.095 0.000 2.102 147 F HA -0.056 4.474 4.527 0.005 0.000 0.298 147 F C 2.202 178.119 175.800 0.194 0.000 1.105 147 F CA 1.058 59.115 58.000 0.095 0.000 1.239 147 F CB -0.387 38.647 39.000 0.056 0.000 0.991 147 F HN 0.278 nan 8.300 nan 0.000 0.474 148 F N 0.496 120.638 119.950 0.320 0.000 2.095 148 F HA -0.288 4.242 4.527 0.005 0.000 0.298 148 F C 2.335 178.256 175.800 0.202 0.000 1.104 148 F CA 1.412 59.559 58.000 0.245 0.000 1.232 148 F CB -0.875 38.327 39.000 0.337 0.000 0.987 148 F HN 0.125 nan 8.300 nan 0.000 0.475 149 W N 1.404 122.756 121.300 0.087 0.000 2.335 149 W HA -0.261 4.402 4.660 0.005 0.000 0.311 149 W C 2.116 178.571 176.519 -0.107 0.000 1.213 149 W CA 2.237 59.551 57.345 -0.051 0.000 1.274 149 W CB -0.690 28.771 29.460 0.001 0.000 1.148 149 W HN 0.201 nan 8.180 nan 0.000 0.498 150 Q N -0.162 119.742 119.800 0.173 0.000 2.124 150 Q HA -0.187 4.156 4.340 0.005 0.000 0.202 150 Q C 2.137 178.047 176.000 -0.151 0.000 0.977 150 Q CA 1.894 57.707 55.803 0.017 0.000 0.850 150 Q CB -0.526 28.243 28.738 0.051 0.000 0.901 150 Q HN 0.149 nan 8.270 nan 0.000 0.429 151 V N 1.144 120.956 119.914 -0.169 0.000 2.343 151 V HA -0.256 3.867 4.120 0.005 0.000 0.247 151 V C 2.199 178.048 176.094 -0.408 0.000 1.051 151 V CA 1.468 63.617 62.300 -0.253 0.000 1.036 151 V CB -0.511 31.201 31.823 -0.185 0.000 0.654 151 V HN 0.319 nan 8.190 nan 0.000 0.451 152 L N -0.389 120.494 121.223 -0.567 0.000 2.012 152 L HA -0.174 4.169 4.340 0.005 0.000 0.210 152 L C 2.784 179.274 176.870 -0.634 0.000 1.073 152 L CA 1.536 55.956 54.840 -0.699 0.000 0.748 152 L CB -0.648 40.933 42.059 -0.796 0.000 0.891 152 L HN 0.316 nan 8.230 nan 0.000 0.431 153 E N 0.036 119.902 120.200 -0.557 0.000 2.077 153 E HA -0.226 4.127 4.350 0.005 0.000 0.193 153 E C 2.276 178.723 176.600 -0.256 0.000 0.989 153 E CA 1.434 57.595 56.400 -0.398 0.000 0.800 153 E CB -0.223 29.297 29.700 -0.299 0.000 0.746 153 E HN 0.511 nan 8.360 nan 0.000 0.452 154 A N 0.933 123.615 122.820 -0.229 0.000 1.930 154 A HA -0.110 4.213 4.320 0.005 0.000 0.217 154 A C 2.594 180.112 177.584 -0.109 0.000 1.175 154 A CA 1.246 53.212 52.037 -0.118 0.000 0.627 154 A CB -0.527 18.406 19.000 -0.112 0.000 0.815 154 A HN 0.130 nan 8.150 nan 0.000 0.443 155 V N -0.094 119.637 119.914 -0.306 0.000 2.427 155 V HA -0.225 3.898 4.120 0.005 0.000 0.248 155 V C 2.600 178.362 176.094 -0.554 0.000 1.051 155 V CA 2.046 64.090 62.300 -0.426 0.000 1.048 155 V CB -0.795 30.639 31.823 -0.648 0.000 0.666 155 V HN 0.510 nan 8.190 nan 0.000 0.456 156 R N -0.564 119.583 120.500 -0.589 0.000 2.081 156 R HA -0.212 4.131 4.340 0.005 0.000 0.235 156 R C 2.351 178.590 176.300 -0.100 0.000 1.131 156 R CA 1.979 57.841 56.100 -0.398 0.000 0.960 156 R CB -0.576 29.525 30.300 -0.331 0.000 0.856 156 R HN 0.667 nan 8.270 nan 0.000 0.436 157 H N 0.264 119.254 119.070 -0.133 0.000 2.319 157 H HA -0.162 4.397 4.556 0.005 0.000 0.297 157 H C 1.983 177.328 175.328 0.028 0.000 1.097 157 H CA 2.132 58.156 56.048 -0.040 0.000 1.285 157 H CB -0.387 29.352 29.762 -0.039 0.000 1.368 157 H HN 0.176 nan 8.280 nan 0.000 0.495 158 C N 0.401 119.704 119.300 0.006 0.000 2.413 158 C HA -0.165 4.298 4.460 0.005 0.000 0.277 158 C C 2.609 177.680 174.990 0.135 0.000 1.228 158 C CA 1.343 60.406 59.018 0.075 0.000 1.731 158 C CB -1.213 26.719 27.740 0.320 0.000 2.042 158 C HN 0.724 nan 8.230 nan 0.000 0.468 159 H N 0.491 119.561 119.070 -0.000 0.000 2.387 159 H HA -0.110 4.449 4.556 0.005 0.000 0.299 159 H C 1.899 177.235 175.328 0.014 0.000 1.090 159 H CA 1.194 57.277 56.048 0.059 0.000 1.332 159 H CB -0.188 29.677 29.762 0.172 0.000 1.386 159 H HN 0.533 nan 8.280 nan 0.000 0.516 160 N N 0.690 119.444 118.700 0.090 0.000 2.149 160 N HA -0.119 4.624 4.740 0.005 0.000 0.188 160 N C 1.654 177.134 175.510 -0.050 0.000 1.019 160 N CA 0.905 53.962 53.050 0.012 0.000 0.857 160 N CB -0.483 37.995 38.487 -0.015 0.000 0.997 160 N HN 0.309 nan 8.380 nan 0.000 0.426 161 C N -0.365 118.860 119.300 -0.125 0.000 2.626 161 C HA 0.355 4.818 4.460 0.005 0.000 0.266 161 C C 1.562 176.507 174.990 -0.074 0.000 1.317 161 C CA 0.064 58.999 59.018 -0.139 0.000 1.716 161 C CB -1.039 26.548 27.740 -0.255 0.000 1.819 161 C HN 0.620 nan 8.230 nan 0.000 0.578 162 G N 0.535 109.314 108.800 -0.034 0.000 2.132 162 G HA2 -0.179 3.784 3.960 0.005 0.000 0.228 162 G HA3 -0.179 3.784 3.960 0.005 0.000 0.228 162 G C -0.166 174.722 174.900 -0.019 0.000 1.000 162 G CA 0.268 45.354 45.100 -0.022 0.000 0.693 162 G HN 0.410 nan 8.290 nan 0.000 0.515 163 V N 0.440 120.351 119.914 -0.004 0.000 2.540 163 V HA 0.723 4.846 4.120 0.005 0.000 0.302 163 V C -0.040 176.093 176.094 0.065 0.000 1.035 163 V CA -0.971 61.354 62.300 0.041 0.000 0.873 163 V CB 1.861 33.720 31.823 0.060 0.000 0.992 163 V HN 0.372 nan 8.190 nan 0.000 0.428 164 L N 4.110 125.360 121.223 0.045 0.000 2.280 164 L HA 0.469 4.812 4.340 0.005 0.000 0.287 164 L C 1.245 178.179 176.870 0.107 0.000 1.023 164 L CA 0.141 54.999 54.840 0.029 0.000 0.819 164 L CB 0.896 42.910 42.059 -0.076 0.000 1.212 164 L HN 0.748 nan 8.230 nan 0.000 0.420 165 H N 5.081 124.181 119.070 0.050 0.000 2.326 165 H HA -0.040 4.519 4.556 0.005 0.000 0.301 165 H C 0.600 175.826 175.328 -0.169 0.000 1.081 165 H CA 1.943 57.888 56.048 -0.171 0.000 1.334 165 H CB 0.506 30.049 29.762 -0.364 0.000 1.385 165 H HN 0.730 nan 8.280 nan 0.000 0.504 166 R N -0.276 120.278 120.500 0.091 0.000 3.994 166 R HA -0.196 4.147 4.340 0.005 0.000 0.403 166 R C -0.517 175.824 176.300 0.069 0.000 1.126 166 R CA 1.136 57.267 56.100 0.051 0.000 1.143 166 R CB -1.714 28.558 30.300 -0.046 0.000 1.695 166 R HN 0.358 nan 8.270 nan 0.000 0.555 167 D N 0.226 120.749 120.400 0.205 0.000 3.078 167 D HA 0.257 4.900 4.640 0.005 0.000 0.363 167 D C -0.426 175.862 176.300 -0.021 0.000 1.391 167 D CA -0.312 53.721 54.000 0.055 0.000 0.754 167 D CB 0.307 41.047 40.800 -0.100 0.000 1.238 167 D HN 0.164 nan 8.370 nan 0.000 0.500 168 I N 2.285 122.789 120.570 -0.110 0.000 2.505 168 I HA 0.147 4.320 4.170 0.005 0.000 0.287 168 I C 0.521 176.438 176.117 -0.334 0.000 1.104 168 I CA 0.565 61.690 61.300 -0.291 0.000 1.387 168 I CB 0.147 38.039 38.000 -0.181 0.000 1.404 168 I HN 0.094 nan 8.210 nan 0.000 0.528 169 K N 3.296 123.439 120.400 -0.428 0.000 2.615 169 K HA 0.271 4.594 4.320 0.005 0.000 0.291 169 K C -0.300 176.168 176.600 -0.219 0.000 1.017 169 K CA -0.818 55.081 56.287 -0.646 0.000 0.882 169 K CB 0.821 32.499 32.500 -1.369 0.000 1.522 169 K HN 0.303 nan 8.250 nan 0.000 0.412 170 D N 0.752 121.154 120.400 0.004 0.000 2.149 170 D HA -0.213 4.430 4.640 0.005 0.000 0.198 170 D C 0.972 177.315 176.300 0.071 0.000 0.990 170 D CA 1.586 55.654 54.000 0.115 0.000 0.839 170 D CB -0.225 40.739 40.800 0.272 0.000 0.948 170 D HN 0.690 nan 8.370 nan 0.000 0.460 171 E N -0.174 120.040 120.200 0.023 0.000 2.204 171 E HA -0.074 4.279 4.350 0.005 0.000 0.195 171 E C 0.816 177.343 176.600 -0.121 0.000 0.990 171 E CA 0.669 57.035 56.400 -0.056 0.000 0.821 171 E CB -0.146 29.443 29.700 -0.185 0.000 0.750 171 E HN 0.261 nan 8.360 nan 0.000 0.477 172 N N 0.439 119.044 118.700 -0.159 0.000 2.295 172 N HA 0.163 4.906 4.740 0.005 0.000 0.221 172 N C -0.614 174.787 175.510 -0.182 0.000 1.129 172 N CA 0.352 53.295 53.050 -0.179 0.000 0.836 172 N CB 0.565 38.938 38.487 -0.190 0.000 1.040 172 N HN 0.110 nan 8.380 nan 0.000 0.494 173 I N 1.168 121.651 120.570 -0.145 0.000 2.468 173 I HA 0.284 4.457 4.170 0.005 0.000 0.285 173 I C -0.544 175.487 176.117 -0.142 0.000 1.039 173 I CA -0.537 60.670 61.300 -0.155 0.000 1.074 173 I CB 2.008 39.912 38.000 -0.161 0.000 1.228 173 I HN -0.309 nan 8.210 nan 0.000 0.436 174 L N 6.768 127.902 121.223 -0.147 0.000 2.307 174 L HA 0.575 4.918 4.340 0.005 0.000 0.282 174 L C -0.439 176.310 176.870 -0.200 0.000 1.051 174 L CA -0.697 54.062 54.840 -0.134 0.000 0.804 174 L CB 1.644 43.647 42.059 -0.093 0.000 1.197 174 L HN 0.456 nan 8.230 nan 0.000 0.431 175 I N 2.028 122.471 120.570 -0.212 0.000 2.339 175 I HA 0.159 4.332 4.170 0.005 0.000 0.290 175 I C -0.097 175.938 176.117 -0.135 0.000 0.994 175 I CA -0.414 60.721 61.300 -0.276 0.000 1.191 175 I CB 1.491 39.247 38.000 -0.407 0.000 1.343 175 I HN 0.491 nan 8.210 nan 0.000 0.458 176 D N 7.013 127.346 120.400 -0.113 0.000 2.374 176 D HA 0.147 4.789 4.640 0.005 0.000 0.240 176 D C 0.836 177.131 176.300 -0.009 0.000 1.229 176 D CA 0.037 54.010 54.000 -0.045 0.000 0.895 176 D CB 1.037 41.813 40.800 -0.040 0.000 1.046 176 D HN 0.483 nan 8.370 nan 0.000 0.498 177 L N 3.399 124.643 121.223 0.034 0.000 2.291 177 L HA -0.098 4.245 4.340 0.005 0.000 0.214 177 L C 1.745 178.718 176.870 0.172 0.000 1.120 177 L CA 0.450 55.346 54.840 0.094 0.000 0.799 177 L CB -0.163 41.974 42.059 0.130 0.000 0.925 177 L HN 0.282 nan 8.230 nan 0.000 0.446 178 N N 0.082 118.885 118.700 0.170 0.000 2.336 178 N HA -0.019 4.724 4.740 0.005 0.000 0.177 178 N C 1.779 177.454 175.510 0.275 0.000 1.018 178 N CA 0.876 54.103 53.050 0.295 0.000 0.878 178 N CB 0.088 38.648 38.487 0.122 0.000 0.997 178 N HN 0.245 nan 8.380 nan 0.000 0.433 179 R N -0.441 120.124 120.500 0.109 0.000 2.254 179 R HA 0.212 4.555 4.340 0.005 0.000 0.195 179 R C 0.710 177.018 176.300 0.013 0.000 0.957 179 R CA 0.535 56.664 56.100 0.049 0.000 1.024 179 R CB 0.304 30.607 30.300 0.005 0.000 0.952 179 R HN 0.142 nan 8.270 nan 0.000 0.484 180 G N 1.977 110.782 108.800 0.008 0.000 2.198 180 G HA2 -0.305 3.658 3.960 0.005 0.000 0.260 180 G HA3 -0.305 3.658 3.960 0.005 0.000 0.260 180 G C -0.424 174.471 174.900 -0.008 0.000 1.025 180 G CA 0.198 45.304 45.100 0.011 0.000 0.769 180 G HN 0.372 nan 8.290 nan 0.000 0.507 181 E N -0.851 119.316 120.200 -0.055 0.000 2.191 181 E HA 0.608 4.961 4.350 0.005 0.000 0.278 181 E C -0.153 176.350 176.600 -0.162 0.000 0.972 181 E CA -0.976 55.374 56.400 -0.084 0.000 0.804 181 E CB 1.328 30.986 29.700 -0.070 0.000 1.110 181 E HN 0.101 nan 8.360 nan 0.000 0.394 182 L N 3.328 124.432 121.223 -0.198 0.000 2.325 182 L HA 0.360 4.703 4.340 0.005 0.000 0.279 182 L C -0.273 176.497 176.870 -0.166 0.000 1.054 182 L CA -0.166 54.517 54.840 -0.261 0.000 0.804 182 L CB 0.690 42.545 42.059 -0.340 0.000 1.200 182 L HN 0.299 nan 8.230 nan 0.000 0.436 183 K N 4.053 124.361 120.400 -0.154 0.000 2.482 183 K HA 0.515 4.838 4.320 0.005 0.000 0.251 183 K C -1.146 175.400 176.600 -0.090 0.000 0.936 183 K CA -0.572 55.658 56.287 -0.094 0.000 0.791 183 K CB 2.305 34.766 32.500 -0.064 0.000 1.213 183 K HN 0.422 nan 8.250 nan 0.000 0.428 184 L N 4.333 125.527 121.223 -0.049 0.000 2.349 184 L HA 0.505 4.848 4.340 0.005 0.000 0.275 184 L C 0.620 177.520 176.870 0.050 0.000 1.115 184 L CA -0.677 54.127 54.840 -0.061 0.000 0.820 184 L CB 0.382 42.404 42.059 -0.061 0.000 1.135 184 L HN 0.575 nan 8.230 nan 0.000 0.445 185 I N -1.477 119.085 120.570 -0.013 0.000 3.108 185 I HA 0.600 4.773 4.170 0.005 0.000 0.312 185 I C -0.843 175.296 176.117 0.038 0.000 1.095 185 I CA -0.878 60.448 61.300 0.042 0.000 1.000 185 I CB 1.973 39.937 38.000 -0.061 0.000 1.229 185 I HN 0.477 nan 8.210 nan 0.000 0.454 186 D N 1.772 122.186 120.400 0.024 0.000 3.729 186 D HA -0.209 4.434 4.640 0.005 0.000 0.242 186 D C -0.621 175.484 176.300 -0.325 0.000 1.091 186 D CA 0.710 54.659 54.000 -0.083 0.000 1.096 186 D CB -0.756 39.953 40.800 -0.152 0.000 0.901 186 D HN 0.609 nan 8.370 nan 0.000 0.416 187 F N 0.143 119.943 119.950 -0.251 0.000 2.692 187 F HA 0.299 4.829 4.527 0.004 0.000 0.303 187 F C 2.349 177.963 175.800 -0.311 0.000 1.114 187 F CA 0.286 58.065 58.000 -0.370 0.000 1.361 187 F CB 0.614 39.484 39.000 -0.218 0.000 1.063 187 F HN 0.395 nan 8.300 nan 0.000 0.550 188 G N -0.914 107.802 108.800 -0.140 0.000 2.559 188 G HA2 -0.151 3.812 3.960 0.005 0.000 0.216 188 G HA3 -0.151 3.812 3.960 0.005 0.000 0.216 188 G C 1.450 176.237 174.900 -0.188 0.000 1.126 188 G CA 0.661 45.673 45.100 -0.145 0.000 0.778 188 G HN 0.293 nan 8.290 nan 0.000 0.543 189 S N -0.088 115.461 115.700 -0.251 0.000 2.568 189 S HA 0.370 4.843 4.470 0.005 0.000 0.232 189 S C 1.288 175.745 174.600 -0.238 0.000 0.975 189 S CA -0.145 57.900 58.200 -0.259 0.000 0.949 189 S CB 0.704 63.709 63.200 -0.325 0.000 0.829 189 S HN 0.514 nan 8.310 nan 0.000 0.479 190 G N 1.208 109.877 108.800 -0.218 0.000 2.616 190 G HA2 0.678 4.641 3.960 0.005 0.000 0.268 190 G HA3 0.678 4.641 3.960 0.005 0.000 0.268 190 G C -0.399 174.469 174.900 -0.053 0.000 1.213 190 G CA -0.015 45.007 45.100 -0.130 0.000 0.926 190 G HN 0.476 nan 8.290 nan 0.000 0.523 191 A N -1.017 121.802 122.820 -0.003 0.000 2.593 191 A HA 0.687 5.009 4.320 0.005 0.000 0.290 191 A C -0.462 177.165 177.584 0.072 0.000 1.126 191 A CA -0.778 51.292 52.037 0.055 0.000 0.695 191 A CB 0.830 19.927 19.000 0.162 0.000 1.290 191 A HN 0.695 nan 8.150 nan 0.000 0.414 192 L N 0.815 122.082 121.223 0.073 0.000 2.456 192 L HA 0.193 4.536 4.340 0.005 0.000 0.272 192 L C 0.070 177.006 176.870 0.110 0.000 1.189 192 L CA -0.405 54.466 54.840 0.053 0.000 0.846 192 L CB 0.375 42.446 42.059 0.019 0.000 1.111 192 L HN 0.679 nan 8.230 nan 0.000 0.475 193 L N 5.167 126.426 121.223 0.061 0.000 2.410 193 L HA 0.238 4.581 4.340 0.005 0.000 0.273 193 L C 0.034 176.940 176.870 0.060 0.000 1.144 193 L CA 0.459 55.344 54.840 0.074 0.000 0.863 193 L CB 0.086 42.118 42.059 -0.044 0.000 1.140 193 L HN 0.646 nan 8.230 nan 0.000 0.463 194 K N 2.342 122.788 120.400 0.077 0.000 2.480 194 K HA 0.455 4.778 4.320 0.005 0.000 0.258 194 K C -0.797 175.792 176.600 -0.018 0.000 0.990 194 K CA -0.853 55.405 56.287 -0.048 0.000 0.857 194 K CB 1.514 33.892 32.500 -0.203 0.000 1.384 194 K HN 0.399 nan 8.250 nan 0.000 0.446 195 D N 1.055 121.440 120.400 -0.024 0.000 2.360 195 D HA -0.004 4.639 4.640 0.005 0.000 0.210 195 D C 0.274 176.619 176.300 0.076 0.000 1.047 195 D CA 0.572 54.595 54.000 0.038 0.000 0.854 195 D CB 0.564 41.375 40.800 0.019 0.000 0.936 195 D HN 0.733 nan 8.370 nan 0.000 0.514 196 T N -1.730 112.792 114.554 -0.053 0.000 2.849 196 T HA 0.347 4.700 4.350 0.005 0.000 0.276 196 T C 0.530 175.028 174.700 -0.336 0.000 0.971 196 T CA -0.767 61.278 62.100 -0.092 0.000 0.949 196 T CB 1.959 70.738 68.868 -0.150 0.000 1.093 196 T HN -0.207 nan 8.240 nan 0.000 0.545 197 V N 1.078 120.737 119.914 -0.426 0.000 2.686 197 V HA 0.301 4.424 4.120 0.005 0.000 0.295 197 V C -1.161 174.567 176.094 -0.611 0.000 1.055 197 V CA -0.538 61.337 62.300 -0.708 0.000 1.050 197 V CB -0.234 31.320 31.823 -0.448 0.000 0.984 197 V HN 0.748 nan 8.190 nan 0.000 0.482 198 Y N 3.576 123.491 120.300 -0.642 0.000 2.323 198 Y HA 0.413 4.965 4.550 0.004 0.000 0.331 198 Y C 1.307 176.962 175.900 -0.408 0.000 1.092 198 Y CA -0.024 57.714 58.100 -0.603 0.000 1.150 198 Y CB 1.849 39.676 38.460 -1.056 0.000 1.200 198 Y HN 0.729 nan 8.280 nan 0.000 0.472 199 T N -3.230 111.354 114.554 0.049 0.000 3.043 199 T HA 0.113 4.466 4.350 0.005 0.000 0.272 199 T C -0.364 174.603 174.700 0.445 0.000 0.990 199 T CA -0.392 61.866 62.100 0.264 0.000 0.897 199 T CB -0.143 68.824 68.868 0.166 0.000 1.111 199 T HN 0.627 nan 8.240 nan 0.000 0.529 200 D N 0.571 121.154 120.400 0.307 0.000 2.342 200 D HA 0.505 5.148 4.640 0.005 0.000 0.243 200 D C -1.373 174.981 176.300 0.091 0.000 1.019 200 D CA -0.938 53.207 54.000 0.242 0.000 0.864 200 D CB 2.210 43.106 40.800 0.159 0.000 1.315 200 D HN 0.125 nan 8.370 nan 0.000 0.468 201 F N 1.281 120.997 119.950 -0.390 0.000 2.991 201 F HA 0.207 4.737 4.527 0.004 0.000 0.355 201 F C -1.367 174.199 175.800 -0.390 0.000 1.262 201 F CA -0.816 56.792 58.000 -0.653 0.000 1.127 201 F CB 1.831 39.828 39.000 -1.672 0.000 1.447 201 F HN 0.278 nan 8.300 nan 0.000 0.584 202 D N 3.478 123.459 120.400 -0.698 0.000 2.643 202 D HA 0.323 4.966 4.640 0.005 0.000 0.244 202 D C 0.663 176.494 176.300 -0.781 0.000 1.257 202 D CA 0.280 53.937 54.000 -0.572 0.000 0.831 202 D CB 0.232 40.863 40.800 -0.283 0.000 1.043 202 D HN 0.634 nan 8.370 nan 0.000 0.488 203 G N -1.075 106.792 108.800 -1.555 0.000 2.531 203 G HA2 0.328 4.291 3.960 0.005 0.000 0.281 203 G HA3 0.328 4.291 3.960 0.005 0.000 0.281 203 G C -0.098 174.415 174.900 -0.645 0.000 1.382 203 G CA -0.500 43.957 45.100 -1.072 0.000 1.045 203 G HN 0.162 nan 8.290 nan 0.000 0.533 204 T N 0.344 114.772 114.554 -0.209 0.000 2.799 204 T HA 0.118 4.471 4.350 0.005 0.000 0.296 204 T C 1.608 176.475 174.700 0.278 0.000 0.947 204 T CA -0.134 61.985 62.100 0.032 0.000 1.141 204 T CB 1.344 70.233 68.868 0.035 0.000 0.891 204 T HN 0.558 nan 8.240 nan 0.000 0.533 205 R N 2.874 123.530 120.500 0.260 0.000 2.096 205 R HA -0.129 4.214 4.340 0.005 0.000 0.240 205 R C 2.097 178.588 176.300 0.318 0.000 1.139 205 R CA 1.973 58.277 56.100 0.341 0.000 0.952 205 R CB -0.451 30.002 30.300 0.255 0.000 0.854 205 R HN 0.646 nan 8.270 nan 0.000 0.436 206 V N -2.266 117.825 119.914 0.295 0.000 3.510 206 V HA -0.028 4.095 4.120 0.005 0.000 0.270 206 V C 0.750 176.993 176.094 0.249 0.000 1.201 206 V CA 0.961 63.406 62.300 0.242 0.000 1.166 206 V CB -0.617 31.300 31.823 0.157 0.000 0.825 206 V HN 0.237 nan 8.190 nan 0.000 0.484 207 Y N 1.541 121.982 120.300 0.234 0.000 2.507 207 Y HA 0.414 4.966 4.550 0.005 0.000 0.254 207 Y C 1.479 177.557 175.900 0.295 0.000 1.171 207 Y CA 0.064 58.322 58.100 0.263 0.000 1.238 207 Y CB 0.271 38.842 38.460 0.186 0.000 1.148 207 Y HN 0.424 nan 8.280 nan 0.000 0.525 208 S N 1.399 117.270 115.700 0.286 0.000 2.541 208 S HA 0.533 5.006 4.470 0.005 0.000 0.283 208 S C -2.829 171.575 174.600 -0.327 0.000 1.196 208 S CA -1.667 56.430 58.200 -0.172 0.000 1.062 208 S CB 1.892 64.921 63.200 -0.285 0.000 1.009 208 S HN -0.080 nan 8.310 nan 0.000 0.502 209 P HA 0.329 nan 4.420 nan 0.000 0.278 209 P C -2.087 174.727 177.300 -0.810 0.000 1.258 209 P CA -1.945 60.395 63.100 -1.267 0.000 0.811 209 P CB 0.298 31.498 31.700 -0.833 0.000 1.063 210 P HA -0.179 nan 4.420 nan 0.000 0.218 210 P C 1.312 178.409 177.300 -0.339 0.000 1.149 210 P CA 1.594 64.365 63.100 -0.549 0.000 0.817 210 P CB -0.107 31.273 31.700 -0.533 0.000 0.785 211 E N -0.371 119.692 120.200 -0.228 0.000 2.153 211 E HA -0.199 4.154 4.350 0.005 0.000 0.194 211 E C 2.123 178.776 176.600 0.087 0.000 0.988 211 E CA 0.871 57.282 56.400 0.017 0.000 0.811 211 E CB -1.480 28.323 29.700 0.170 0.000 0.746 211 E HN 0.446 nan 8.360 nan 0.000 0.466 212 W N 1.864 123.063 121.300 -0.169 0.000 2.379 212 W HA -0.144 4.518 4.660 0.003 0.000 0.307 212 W C 1.762 178.235 176.519 -0.078 0.000 1.200 212 W CA 0.738 57.996 57.345 -0.144 0.000 1.297 212 W CB -0.019 29.174 29.460 -0.446 0.000 1.140 212 W HN -0.068 nan 8.180 nan 0.000 0.507 213 I N 1.587 122.006 120.570 -0.251 0.000 2.163 213 I HA -0.293 3.880 4.170 0.005 0.000 0.243 213 I C 2.488 178.411 176.117 -0.324 0.000 1.085 213 I CA 1.726 62.855 61.300 -0.285 0.000 1.347 213 I CB -1.567 36.317 38.000 -0.194 0.000 1.044 213 I HN 0.087 nan 8.210 nan 0.000 0.408 214 R N -0.944 119.304 120.500 -0.419 0.000 2.119 214 R HA -0.056 4.287 4.340 0.005 0.000 0.222 214 R C 1.492 177.403 176.300 -0.648 0.000 1.088 214 R CA 1.108 56.817 56.100 -0.651 0.000 0.984 214 R CB -0.008 29.644 30.300 -1.081 0.000 0.884 214 R HN 0.423 nan 8.270 nan 0.000 0.447 215 Y N -2.710 117.529 120.300 -0.101 0.000 2.499 215 Y HA 0.214 4.766 4.550 0.004 0.000 0.253 215 Y C -0.217 175.667 175.900 -0.027 0.000 1.105 215 Y CA -0.598 57.460 58.100 -0.070 0.000 1.240 215 Y CB 0.630 39.080 38.460 -0.016 0.000 1.289 215 Y HN 0.009 nan 8.280 nan 0.000 0.534 216 H N 0.822 119.734 119.070 -0.264 0.000 2.820 216 H HA -0.153 4.406 4.556 0.004 0.000 0.295 216 H C -0.563 174.898 175.328 0.221 0.000 1.187 216 H CA 0.095 55.897 56.048 -0.411 0.000 1.144 216 H CB -1.338 28.145 29.762 -0.465 0.000 1.354 216 H HN 0.394 nan 8.280 nan 0.000 0.395 217 R N 0.290 121.043 120.500 0.422 0.000 2.621 217 R HA 0.560 4.903 4.340 0.005 0.000 0.284 217 R C -0.954 175.592 176.300 0.411 0.000 0.998 217 R CA -0.963 55.333 56.100 0.325 0.000 0.895 217 R CB 2.356 32.758 30.300 0.171 0.000 1.195 217 R HN 0.194 nan 8.270 nan 0.000 0.450 218 Y N -1.642 118.746 120.300 0.146 0.000 2.609 218 Y HA 0.538 5.090 4.550 0.004 0.000 0.336 218 Y C -1.175 174.733 175.900 0.013 0.000 1.129 218 Y CA -1.391 56.772 58.100 0.105 0.000 1.040 218 Y CB 0.970 39.457 38.460 0.045 0.000 1.310 218 Y HN 0.487 nan 8.280 nan 0.000 0.460 219 H N 0.178 119.391 119.070 0.238 0.000 2.502 219 H HA 0.518 5.078 4.556 0.006 0.000 0.338 219 H C 0.951 176.471 175.328 0.320 0.000 1.155 219 H CA 0.093 56.273 56.048 0.220 0.000 1.237 219 H CB 2.053 31.889 29.762 0.122 0.000 1.534 219 H HN 1.019 nan 8.280 nan 0.000 0.523 220 G N 0.936 109.992 108.800 0.426 0.000 2.433 220 G HA2 -0.222 3.741 3.960 0.005 0.000 0.216 220 G HA3 -0.222 3.741 3.960 0.005 0.000 0.216 220 G C 1.445 176.487 174.900 0.238 0.000 1.186 220 G CA 0.431 45.691 45.100 0.266 0.000 0.779 220 G HN 0.510 nan 8.290 nan 0.000 0.543 221 R N 0.663 121.289 120.500 0.210 0.000 2.066 221 R HA -0.048 4.295 4.340 0.005 0.000 0.232 221 R C 3.141 179.495 176.300 0.090 0.000 1.131 221 R CA 1.630 57.824 56.100 0.155 0.000 0.955 221 R CB -0.395 29.897 30.300 -0.013 0.000 0.851 221 R HN 0.528 nan 8.270 nan 0.000 0.432 222 S N 0.772 116.535 115.700 0.105 0.000 2.383 222 S HA -0.056 4.417 4.470 0.005 0.000 0.227 222 S C 2.244 176.949 174.600 0.175 0.000 1.026 222 S CA 0.882 59.146 58.200 0.106 0.000 0.981 222 S CB -0.141 63.123 63.200 0.107 0.000 0.818 222 S HN 0.352 nan 8.310 nan 0.000 0.472 223 A N 2.154 125.091 122.820 0.196 0.000 1.930 223 A HA 0.353 4.676 4.320 0.005 0.000 0.217 223 A C 2.529 180.221 177.584 0.180 0.000 1.175 223 A CA 1.587 53.701 52.037 0.128 0.000 0.627 223 A CB -1.436 17.560 19.000 -0.007 0.000 0.815 223 A HN 0.823 nan 8.150 nan 0.000 0.443 224 A N -0.525 122.425 122.820 0.216 0.000 1.902 224 A HA -0.026 4.297 4.320 0.005 0.000 0.217 224 A C 2.213 179.957 177.584 0.267 0.000 1.181 224 A CA 1.824 54.019 52.037 0.264 0.000 0.623 224 A CB -0.897 18.350 19.000 0.411 0.000 0.818 224 A HN 0.382 nan 8.150 nan 0.000 0.443 225 V N -1.116 118.944 119.914 0.244 0.000 2.427 225 V HA -0.245 3.878 4.120 0.005 0.000 0.248 225 V C 2.222 178.435 176.094 0.197 0.000 1.051 225 V CA 1.660 64.076 62.300 0.194 0.000 1.048 225 V CB -0.880 30.980 31.823 0.061 0.000 0.666 225 V HN 0.853 nan 8.190 nan 0.000 0.456 226 W N 1.677 123.016 121.300 0.064 0.000 2.333 226 W HA -0.288 4.376 4.660 0.006 0.000 0.316 226 W C 2.797 179.369 176.519 0.088 0.000 1.215 226 W CA 2.763 60.142 57.345 0.057 0.000 1.278 226 W CB -0.603 28.871 29.460 0.024 0.000 1.154 226 W HN 0.508 nan 8.180 nan 0.000 0.486 227 S N 0.780 116.667 115.700 0.311 0.000 2.400 227 S HA -0.248 4.225 4.470 0.005 0.000 0.232 227 S C 2.046 176.771 174.600 0.208 0.000 1.025 227 S CA 1.646 60.025 58.200 0.297 0.000 0.993 227 S CB -1.090 62.299 63.200 0.314 0.000 0.808 227 S HN 0.366 nan 8.310 nan 0.000 0.478 228 L N 1.315 122.649 121.223 0.186 0.000 2.141 228 L HA 0.088 4.431 4.340 0.005 0.000 0.209 228 L C 2.986 179.972 176.870 0.194 0.000 1.094 228 L CA 1.031 56.034 54.840 0.272 0.000 0.763 228 L CB -1.050 41.184 42.059 0.292 0.000 0.908 228 L HN 0.525 nan 8.230 nan 0.000 0.437 229 G N 0.252 109.037 108.800 -0.026 0.000 2.402 229 G HA2 -0.178 3.785 3.960 0.005 0.000 0.216 229 G HA3 -0.178 3.785 3.960 0.005 0.000 0.216 229 G C 1.533 176.253 174.900 -0.299 0.000 1.162 229 G CA 0.295 45.269 45.100 -0.209 0.000 0.777 229 G HN 0.130 nan 8.290 nan 0.000 0.539 230 I N 0.597 120.945 120.570 -0.372 0.000 2.179 230 I HA -0.105 4.067 4.170 0.005 0.000 0.242 230 I C 2.646 178.646 176.117 -0.195 0.000 1.088 230 I CA 0.864 61.911 61.300 -0.422 0.000 1.357 230 I CB -1.081 36.587 38.000 -0.553 0.000 1.051 230 I HN 0.170 nan 8.210 nan 0.000 0.409 231 L N 0.619 121.866 121.223 0.041 0.000 2.046 231 L HA -0.181 4.162 4.340 0.005 0.000 0.208 231 L C 2.333 179.226 176.870 0.038 0.000 1.077 231 L CA 1.549 56.500 54.840 0.184 0.000 0.747 231 L CB -0.683 41.566 42.059 0.317 0.000 0.896 231 L HN 0.129 nan 8.230 nan 0.000 0.432 232 L N -1.395 119.736 121.223 -0.154 0.000 2.046 232 L HA -0.221 4.122 4.340 0.005 0.000 0.208 232 L C 2.364 179.076 176.870 -0.264 0.000 1.077 232 L CA 1.908 56.487 54.840 -0.434 0.000 0.747 232 L CB -1.111 40.373 42.059 -0.957 0.000 0.896 232 L HN 0.463 nan 8.230 nan 0.000 0.432 233 Y N 0.475 120.581 120.300 -0.322 0.000 2.097 233 Y HA -0.319 4.234 4.550 0.005 0.000 0.282 233 Y C 2.463 178.231 175.900 -0.219 0.000 1.152 233 Y CA 2.231 60.150 58.100 -0.302 0.000 1.136 233 Y CB -0.536 37.656 38.460 -0.447 0.000 0.975 233 Y HN 0.461 nan 8.280 nan 0.000 0.498 234 D N -0.372 120.049 120.400 0.036 0.000 2.133 234 D HA -0.265 4.378 4.640 0.005 0.000 0.195 234 D C 2.133 178.417 176.300 -0.027 0.000 0.997 234 D CA 2.231 56.249 54.000 0.030 0.000 0.840 234 D CB -0.246 40.612 40.800 0.095 0.000 0.947 234 D HN 0.461 nan 8.370 nan 0.000 0.452 235 M N -0.449 119.142 119.600 -0.015 0.000 2.086 235 M HA -0.125 4.358 4.480 0.005 0.000 0.261 235 M C 2.305 178.568 176.300 -0.062 0.000 1.067 235 M CA 1.463 56.772 55.300 0.016 0.000 1.116 235 M CB -0.146 32.496 32.600 0.071 0.000 1.348 235 M HN 0.148 nan 8.290 nan 0.000 0.407 236 V N -4.307 115.512 119.914 -0.158 0.000 3.052 236 V HA -0.054 4.069 4.120 0.005 0.000 0.254 236 V C 1.645 177.603 176.094 -0.226 0.000 1.100 236 V CA 0.854 63.049 62.300 -0.175 0.000 1.112 236 V CB -0.687 31.014 31.823 -0.203 0.000 0.738 236 V HN 0.521 nan 8.190 nan 0.000 0.469 237 C N 0.834 119.917 119.300 -0.362 0.000 2.865 237 C HA 0.658 5.121 4.460 0.005 0.000 0.280 237 C C 2.155 177.029 174.990 -0.194 0.000 1.255 237 C CA 0.452 59.247 59.018 -0.371 0.000 1.705 237 C CB -0.412 26.829 27.740 -0.832 0.000 2.080 237 C HN 0.959 nan 8.230 nan 0.000 0.591 238 G N 1.033 109.748 108.800 -0.141 0.000 2.176 238 G HA2 -0.163 3.800 3.960 0.005 0.000 0.253 238 G HA3 -0.163 3.800 3.960 0.005 0.000 0.253 238 G C -0.433 174.436 174.900 -0.052 0.000 0.979 238 G CA 0.678 45.729 45.100 -0.081 0.000 0.641 238 G HN 0.503 nan 8.290 nan 0.000 0.530 239 D N -0.762 119.627 120.400 -0.019 0.000 2.648 239 D HA 0.458 5.101 4.640 0.005 0.000 0.244 239 D C 0.608 176.969 176.300 0.101 0.000 1.244 239 D CA -0.247 53.773 54.000 0.035 0.000 0.772 239 D CB 1.202 42.019 40.800 0.028 0.000 1.379 239 D HN 0.662 nan 8.370 nan 0.000 0.428 240 I N -0.359 120.223 120.570 0.020 0.000 2.836 240 I HA 0.348 4.521 4.170 0.005 0.000 0.285 240 I C -1.466 174.456 176.117 -0.325 0.000 1.174 240 I CA -1.101 60.114 61.300 -0.142 0.000 1.405 240 I CB 0.624 38.491 38.000 -0.222 0.000 1.385 240 I HN 0.183 nan 8.210 nan 0.000 0.594 241 P HA 0.076 nan 4.420 nan 0.000 0.224 241 P C -0.168 176.546 177.300 -0.976 0.000 1.157 241 P CA 1.005 63.228 63.100 -1.462 0.000 0.799 241 P CB 0.062 30.290 31.700 -2.453 0.000 0.809 242 F N -1.439 118.330 119.950 -0.302 0.000 2.540 242 F HA 0.569 5.099 4.527 0.005 0.000 0.317 242 F C 1.622 177.329 175.800 -0.154 0.000 1.104 242 F CA -0.797 57.101 58.000 -0.170 0.000 0.913 242 F CB 1.557 40.503 39.000 -0.090 0.000 1.170 242 F HN -0.270 nan 8.300 nan 0.000 0.450 243 E N 1.449 121.646 120.200 -0.006 0.000 2.152 243 E HA 0.118 4.471 4.350 0.005 0.000 0.195 243 E C 0.162 176.576 176.600 -0.311 0.000 0.934 243 E CA 0.716 56.959 56.400 -0.261 0.000 0.869 243 E CB -0.113 29.268 29.700 -0.532 0.000 0.842 243 E HN 0.629 nan 8.360 nan 0.000 0.472 244 H N -0.119 119.009 119.070 0.096 0.000 2.595 244 H HA 0.334 4.893 4.556 0.005 0.000 0.346 244 H C 0.023 175.368 175.328 0.029 0.000 1.181 244 H CA -0.421 55.663 56.048 0.061 0.000 1.242 244 H CB 1.717 31.504 29.762 0.041 0.000 1.652 244 H HN 0.140 nan 8.280 nan 0.000 0.548 245 D N 1.095 121.579 120.400 0.140 0.000 2.149 245 D HA -0.168 4.475 4.640 0.005 0.000 0.194 245 D C 1.514 177.795 176.300 -0.032 0.000 1.001 245 D CA 1.529 55.545 54.000 0.027 0.000 0.849 245 D CB 0.022 40.829 40.800 0.012 0.000 0.939 245 D HN 0.570 nan 8.370 nan 0.000 0.449 246 E N 0.489 120.694 120.200 0.009 0.000 2.153 246 E HA -0.123 4.230 4.350 0.005 0.000 0.194 246 E C 1.977 178.546 176.600 -0.052 0.000 0.988 246 E CA 0.820 57.206 56.400 -0.023 0.000 0.811 246 E CB -0.115 29.589 29.700 0.007 0.000 0.746 246 E HN 0.476 nan 8.360 nan 0.000 0.466 247 E N 0.120 120.301 120.200 -0.031 0.000 2.112 247 E HA -0.058 4.295 4.350 0.005 0.000 0.190 247 E C 2.084 178.344 176.600 -0.566 0.000 0.979 247 E CA 0.568 56.905 56.400 -0.106 0.000 0.814 247 E CB -0.086 29.690 29.700 0.126 0.000 0.762 247 E HN 0.245 nan 8.360 nan 0.000 0.460 248 I N 2.021 122.261 120.570 -0.550 0.000 2.163 248 I HA -0.273 3.900 4.170 0.005 0.000 0.243 248 I C 2.727 178.553 176.117 -0.485 0.000 1.085 248 I CA 1.329 62.224 61.300 -0.674 0.000 1.347 248 I CB -0.482 37.368 38.000 -0.249 0.000 1.044 248 I HN 0.212 nan 8.210 nan 0.000 0.408 249 I N -1.618 118.761 120.570 -0.319 0.000 2.928 249 I HA 0.069 4.242 4.170 0.005 0.000 0.266 249 I C 2.248 178.257 176.117 -0.179 0.000 1.234 249 I CA 1.279 62.432 61.300 -0.246 0.000 1.483 249 I CB -0.798 37.075 38.000 -0.210 0.000 1.097 249 I HN 0.079 nan 8.210 nan 0.000 0.455 250 G N 1.142 109.836 108.800 -0.177 0.000 2.430 250 G HA2 0.099 4.062 3.960 0.005 0.000 0.216 250 G HA3 0.099 4.062 3.960 0.005 0.000 0.216 250 G C 1.500 176.341 174.900 -0.099 0.000 1.146 250 G CA 0.564 45.602 45.100 -0.102 0.000 0.793 250 G HN 0.708 nan 8.290 nan 0.000 0.537 251 G N -0.554 108.119 108.800 -0.212 0.000 2.212 251 G HA2 -0.309 3.654 3.960 0.005 0.000 0.267 251 G HA3 -0.309 3.654 3.960 0.005 0.000 0.267 251 G C 0.355 175.288 174.900 0.054 0.000 1.002 251 G CA 0.504 45.551 45.100 -0.087 0.000 0.729 251 G HN 0.562 nan 8.290 nan 0.000 0.517 252 Q N -0.164 119.638 119.800 0.003 0.000 2.296 252 Q HA 0.402 4.745 4.340 0.005 0.000 0.263 252 Q C 0.056 175.933 176.000 -0.205 0.000 1.026 252 Q CA -0.201 55.516 55.803 -0.142 0.000 0.912 252 Q CB 1.589 30.214 28.738 -0.189 0.000 1.198 252 Q HN 0.195 nan 8.270 nan 0.000 0.407 253 V N 5.281 124.992 119.914 -0.338 0.000 2.364 253 V HA 0.281 4.404 4.120 0.005 0.000 0.272 253 V C -0.478 175.285 176.094 -0.552 0.000 1.036 253 V CA -0.310 61.739 62.300 -0.418 0.000 0.880 253 V CB 0.037 31.658 31.823 -0.337 0.000 0.991 253 V HN 0.507 nan 8.190 nan 0.000 0.460 254 F N 4.473 124.324 119.950 -0.166 0.000 2.436 254 F HA 0.604 5.133 4.527 0.005 0.000 0.340 254 F C -0.050 175.688 175.800 -0.104 0.000 1.113 254 F CA -0.984 56.994 58.000 -0.036 0.000 1.022 254 F CB 1.277 40.278 39.000 0.003 0.000 1.128 254 F HN 0.295 nan 8.300 nan 0.000 0.466 255 F N 3.077 123.187 119.950 0.268 0.000 2.411 255 F HA 0.375 4.906 4.527 0.005 0.000 0.350 255 F C 1.332 177.190 175.800 0.097 0.000 1.114 255 F CA -0.530 57.561 58.000 0.152 0.000 1.135 255 F CB 1.273 40.291 39.000 0.030 0.000 1.120 255 F HN 0.456 nan 8.300 nan 0.000 0.495 256 R N 0.657 121.256 120.500 0.165 0.000 2.210 256 R HA 0.173 4.516 4.340 0.005 0.000 0.203 256 R C 0.018 176.349 176.300 0.052 0.000 1.010 256 R CA 0.302 56.455 56.100 0.087 0.000 1.008 256 R CB 0.053 30.383 30.300 0.049 0.000 0.923 256 R HN 0.482 nan 8.270 nan 0.000 0.469 257 Q N 1.367 121.193 119.800 0.043 0.000 2.359 257 Q HA 0.272 4.615 4.340 0.005 0.000 0.275 257 Q C -0.949 175.059 176.000 0.013 0.000 1.082 257 Q CA -1.304 54.502 55.803 0.004 0.000 0.849 257 Q CB 2.104 30.812 28.738 -0.050 0.000 1.377 257 Q HN -0.090 nan 8.270 nan 0.000 0.452 258 R N 0.571 121.060 120.500 -0.020 0.000 2.404 258 R HA 0.292 4.635 4.340 0.005 0.000 0.315 258 R C -1.405 174.845 176.300 -0.082 0.000 1.032 258 R CA 0.285 56.358 56.100 -0.045 0.000 0.992 258 R CB -0.162 30.119 30.300 -0.033 0.000 0.959 258 R HN 0.300 nan 8.270 nan 0.000 0.428 259 V N 4.881 124.701 119.914 -0.157 0.000 2.686 259 V HA 0.328 4.451 4.120 0.005 0.000 0.306 259 V C -0.375 175.568 176.094 -0.252 0.000 1.065 259 V CA -0.616 61.544 62.300 -0.233 0.000 0.894 259 V CB 2.032 33.625 31.823 -0.383 0.000 1.004 259 V HN 1.028 nan 8.190 nan 0.000 0.424 260 S N 2.569 118.174 115.700 -0.159 0.000 2.566 260 S HA 0.023 4.496 4.470 0.005 0.000 0.280 260 S C 1.561 176.061 174.600 -0.167 0.000 1.343 260 S CA 0.305 58.447 58.200 -0.097 0.000 1.036 260 S CB 0.975 64.200 63.200 0.043 0.000 0.866 260 S HN 1.359 nan 8.310 nan 0.000 0.526 261 S N 1.179 116.821 115.700 -0.096 0.000 2.399 261 S HA -0.150 4.323 4.470 0.005 0.000 0.231 261 S C 1.450 176.041 174.600 -0.015 0.000 1.022 261 S CA 0.936 59.085 58.200 -0.085 0.000 0.983 261 S CB -0.617 62.559 63.200 -0.041 0.000 0.803 261 S HN 0.774 nan 8.310 nan 0.000 0.480 262 E N 0.507 120.741 120.200 0.056 0.000 2.072 262 E HA -0.096 4.257 4.350 0.005 0.000 0.191 262 E C 2.408 179.072 176.600 0.107 0.000 0.985 262 E CA 1.052 57.579 56.400 0.212 0.000 0.801 262 E CB -0.763 29.142 29.700 0.342 0.000 0.750 262 E HN 0.681 nan 8.360 nan 0.000 0.452 263 C N 1.221 120.347 119.300 -0.290 0.000 2.466 263 C HA -0.075 4.388 4.460 0.005 0.000 0.278 263 C C 2.661 177.358 174.990 -0.489 0.000 1.288 263 C CA 0.717 59.212 59.018 -0.871 0.000 1.722 263 C CB -0.720 26.283 27.740 -1.228 0.000 2.017 263 C HN 0.404 nan 8.230 nan 0.000 0.488 264 Q N -0.640 118.918 119.800 -0.402 0.000 2.112 264 Q HA -0.261 4.082 4.340 0.005 0.000 0.206 264 Q C 2.236 178.199 176.000 -0.062 0.000 0.987 264 Q CA 2.073 57.661 55.803 -0.358 0.000 0.858 264 Q CB -0.623 27.757 28.738 -0.597 0.000 0.905 264 Q HN 0.817 nan 8.270 nan 0.000 0.420 265 H N 0.718 119.745 119.070 -0.071 0.000 2.353 265 H HA -0.131 4.428 4.556 0.005 0.000 0.300 265 H C 2.109 177.502 175.328 0.108 0.000 1.090 265 H CA 1.366 57.447 56.048 0.056 0.000 1.327 265 H CB 0.016 29.854 29.762 0.127 0.000 1.383 265 H HN 0.205 nan 8.280 nan 0.000 0.508 266 L N 1.144 122.377 121.223 0.018 0.000 2.046 266 L HA -0.109 4.234 4.340 0.005 0.000 0.208 266 L C 2.539 179.361 176.870 -0.081 0.000 1.077 266 L CA 1.307 56.055 54.840 -0.153 0.000 0.747 266 L CB -0.884 40.861 42.059 -0.524 0.000 0.896 266 L HN 0.281 nan 8.230 nan 0.000 0.432 267 I N -0.769 119.718 120.570 -0.138 0.000 2.179 267 I HA -0.303 3.870 4.170 0.005 0.000 0.242 267 I C 2.612 178.697 176.117 -0.053 0.000 1.088 267 I CA 1.254 62.490 61.300 -0.108 0.000 1.357 267 I CB -0.336 37.659 38.000 -0.008 0.000 1.051 267 I HN 0.237 nan 8.210 nan 0.000 0.409 268 R N -0.553 119.949 120.500 0.003 0.000 2.120 268 R HA -0.214 4.129 4.340 0.005 0.000 0.234 268 R C 2.102 178.444 176.300 0.070 0.000 1.123 268 R CA 1.367 57.474 56.100 0.011 0.000 0.975 268 R CB -0.368 29.937 30.300 0.008 0.000 0.866 268 R HN 0.450 nan 8.270 nan 0.000 0.446 269 W N 0.905 122.100 121.300 -0.176 0.000 2.381 269 W HA -0.143 4.520 4.660 0.005 0.000 0.301 269 W C 1.937 178.443 176.519 -0.022 0.000 1.205 269 W CA 0.074 57.354 57.345 -0.109 0.000 1.285 269 W CB -0.807 28.573 29.460 -0.134 0.000 1.133 269 W HN -0.002 nan 8.180 nan 0.000 0.521 270 C N 0.126 119.458 119.300 0.052 0.000 2.425 270 C HA -0.121 4.342 4.460 0.005 0.000 0.277 270 C C 2.300 177.275 174.990 -0.025 0.000 1.280 270 C CA 0.647 59.640 59.018 -0.043 0.000 1.744 270 C CB -1.494 26.209 27.740 -0.061 0.000 1.989 270 C HN 0.085 nan 8.230 nan 0.000 0.491 271 L N 1.066 122.226 121.223 -0.105 0.000 2.805 271 L HA 0.263 4.606 4.340 0.005 0.000 0.237 271 L C 1.019 178.030 176.870 0.235 0.000 1.252 271 L CA -0.461 54.244 54.840 -0.225 0.000 1.064 271 L CB -0.771 41.005 42.059 -0.471 0.000 1.361 271 L HN 0.174 nan 8.230 nan 0.000 0.474 272 A N 0.054 123.045 122.820 0.284 0.000 2.477 272 A HA 0.238 4.561 4.320 0.005 0.000 0.246 272 A C 1.277 179.059 177.584 0.330 0.000 1.078 272 A CA -0.232 51.972 52.037 0.279 0.000 0.770 272 A CB 0.504 19.661 19.000 0.262 0.000 1.011 272 A HN 0.398 nan 8.150 nan 0.000 0.494 273 L N 1.752 123.113 121.223 0.230 0.000 2.017 273 L HA -0.101 4.242 4.340 0.005 0.000 0.208 273 L C 1.349 178.272 176.870 0.087 0.000 1.073 273 L CA 1.137 56.056 54.840 0.132 0.000 0.745 273 L CB -0.303 41.795 42.059 0.065 0.000 0.894 273 L HN 0.680 nan 8.230 nan 0.000 0.432 274 R N 0.415 120.979 120.500 0.106 0.000 2.316 274 R HA 0.056 4.399 4.340 0.005 0.000 0.314 274 R C -1.550 174.819 176.300 0.115 0.000 1.069 274 R CA -1.431 54.727 56.100 0.097 0.000 0.959 274 R CB 0.423 30.776 30.300 0.089 0.000 0.987 274 R HN -0.036 nan 8.270 nan 0.000 0.446 275 P HA -0.220 nan 4.420 nan 0.000 0.216 275 P C 1.207 178.557 177.300 0.083 0.000 1.150 275 P CA 1.372 64.536 63.100 0.106 0.000 0.837 275 P CB 0.200 31.965 31.700 0.110 0.000 0.786 276 S N -1.558 114.182 115.700 0.066 0.000 2.474 276 S HA -0.118 4.354 4.470 0.005 0.000 0.235 276 S C 1.477 176.133 174.600 0.094 0.000 0.997 276 S CA 1.107 59.338 58.200 0.053 0.000 0.949 276 S CB -1.024 62.197 63.200 0.035 0.000 0.766 276 S HN 0.042 nan 8.310 nan 0.000 0.517 277 D N 1.311 121.789 120.400 0.130 0.000 2.347 277 D HA 0.152 4.795 4.640 0.005 0.000 0.213 277 D C 0.700 177.161 176.300 0.269 0.000 0.985 277 D CA 0.242 54.366 54.000 0.206 0.000 0.879 277 D CB -0.010 40.908 40.800 0.197 0.000 0.919 277 D HN 0.501 nan 8.370 nan 0.000 0.526 278 R N 1.381 121.957 120.500 0.126 0.000 2.582 278 R HA 0.246 4.589 4.340 0.005 0.000 0.271 278 R C -2.155 173.977 176.300 -0.281 0.000 1.078 278 R CA -1.229 54.843 56.100 -0.047 0.000 1.127 278 R CB 0.230 30.533 30.300 0.005 0.000 1.038 278 R HN 0.011 nan 8.270 nan 0.000 0.500 279 P HA 0.009 nan 4.420 nan 0.000 0.274 279 P C -0.336 176.706 177.300 -0.431 0.000 1.231 279 P CA -0.337 62.236 63.100 -0.877 0.000 0.790 279 P CB 0.699 31.469 31.700 -1.550 0.000 0.951 280 T N -1.455 112.917 114.554 -0.304 0.000 2.766 280 T HA 0.199 4.552 4.350 0.005 0.000 0.295 280 T C 1.252 175.827 174.700 -0.209 0.000 1.024 280 T CA -0.178 61.752 62.100 -0.284 0.000 1.018 280 T CB -0.207 68.567 68.868 -0.158 0.000 1.002 280 T HN 0.243 nan 8.240 nan 0.000 0.532 281 F N -0.146 119.742 119.950 -0.103 0.000 2.134 281 F HA -0.030 4.500 4.527 0.005 0.000 0.299 281 F C 2.870 178.603 175.800 -0.112 0.000 1.097 281 F CA 1.301 59.218 58.000 -0.138 0.000 1.264 281 F CB -0.286 38.614 39.000 -0.165 0.000 1.001 281 F HN 0.762 nan 8.300 nan 0.000 0.479 282 E N 0.907 121.173 120.200 0.111 0.000 2.058 282 E HA -0.256 4.097 4.350 0.005 0.000 0.194 282 E C 1.923 178.582 176.600 0.098 0.000 0.997 282 E CA 1.663 58.112 56.400 0.082 0.000 0.801 282 E CB -0.102 29.641 29.700 0.072 0.000 0.746 282 E HN 0.488 nan 8.360 nan 0.000 0.450 283 E N 0.065 120.303 120.200 0.063 0.000 2.153 283 E HA -0.171 4.182 4.350 0.005 0.000 0.194 283 E C 2.179 178.868 176.600 0.148 0.000 0.988 283 E CA 1.025 57.488 56.400 0.105 0.000 0.811 283 E CB -0.041 29.650 29.700 -0.016 0.000 0.746 283 E HN 0.402 nan 8.360 nan 0.000 0.466 284 I N 1.060 121.667 120.570 0.062 0.000 2.163 284 I HA -0.292 3.881 4.170 0.005 0.000 0.240 284 I C 2.412 178.701 176.117 0.286 0.000 1.081 284 I CA 1.242 62.644 61.300 0.170 0.000 1.353 284 I CB -0.207 37.859 38.000 0.110 0.000 1.054 284 I HN 0.082 nan 8.210 nan 0.000 0.407 285 Q N 0.330 120.232 119.800 0.170 0.000 2.291 285 Q HA -0.116 4.227 4.340 0.005 0.000 0.205 285 Q C 1.260 177.477 176.000 0.361 0.000 0.970 285 Q CA 0.821 56.751 55.803 0.210 0.000 0.876 285 Q CB -0.083 28.596 28.738 -0.097 0.000 0.935 285 Q HN 0.486 nan 8.270 nan 0.000 0.455 286 N N -0.171 118.706 118.700 0.295 0.000 2.336 286 N HA -0.053 4.690 4.740 0.005 0.000 0.189 286 N C 0.007 175.706 175.510 0.314 0.000 1.113 286 N CA 0.219 53.434 53.050 0.275 0.000 0.858 286 N CB 0.078 38.693 38.487 0.213 0.000 0.970 286 N HN 0.269 nan 8.380 nan 0.000 0.471 287 H N 1.783 121.047 119.070 0.324 0.000 2.815 287 H HA 0.040 4.599 4.556 0.005 0.000 0.350 287 H C -1.447 174.059 175.328 0.298 0.000 1.080 287 H CA -0.886 55.384 56.048 0.370 0.000 1.433 287 H CB 1.551 31.601 29.762 0.480 0.000 1.432 287 H HN -0.081 nan 8.280 nan 0.000 0.592 288 P HA -0.176 nan 4.420 nan 0.000 0.216 288 P C 1.351 178.837 177.300 0.310 0.000 1.150 288 P CA 1.366 64.527 63.100 0.102 0.000 0.843 288 P CB -0.204 31.462 31.700 -0.057 0.000 0.787 289 W N -0.512 121.068 121.300 0.466 0.000 2.392 289 W HA -0.099 4.564 4.660 0.005 0.000 0.279 289 W C 1.726 178.393 176.519 0.246 0.000 1.225 289 W CA 1.412 58.946 57.345 0.315 0.000 1.233 289 W CB -0.566 29.063 29.460 0.281 0.000 1.122 289 W HN -0.156 nan 8.180 nan 0.000 0.561 290 M N 0.787 120.585 119.600 0.330 0.000 2.618 290 M HA 0.007 4.490 4.480 0.005 0.000 0.240 290 M C 0.379 176.671 176.300 -0.013 0.000 1.123 290 M CA 0.741 56.153 55.300 0.186 0.000 1.060 290 M CB -0.858 32.054 32.600 0.520 0.000 1.535 290 M HN -0.163 nan 8.290 nan 0.000 0.507 291 Q N 1.025 120.799 119.800 -0.044 0.000 2.368 291 Q HA 0.076 4.419 4.340 0.005 0.000 0.237 291 Q C 0.182 176.052 176.000 -0.215 0.000 0.987 291 Q CA 0.310 56.048 55.803 -0.108 0.000 0.896 291 Q CB 0.295 29.010 28.738 -0.039 0.000 1.241 291 Q HN 0.268 nan 8.270 nan 0.000 0.485 292 D N -0.949 119.317 120.400 -0.224 0.000 2.723 292 D HA -0.162 4.481 4.640 0.005 0.000 0.236 292 D C -0.186 175.944 176.300 -0.283 0.000 1.138 292 D CA 0.399 54.266 54.000 -0.223 0.000 0.676 292 D CB -1.586 39.118 40.800 -0.160 0.000 1.069 292 D HN 0.309 nan 8.370 nan 0.000 0.430 293 V N 0.301 119.966 119.914 -0.416 0.000 2.763 293 V HA 0.017 4.140 4.120 0.005 0.000 0.306 293 V C 0.976 176.885 176.094 -0.309 0.000 1.059 293 V CA -0.083 61.954 62.300 -0.439 0.000 1.138 293 V CB 0.680 32.041 31.823 -0.771 0.000 0.940 293 V HN 0.179 nan 8.190 nan 0.000 0.489 294 L N 6.448 127.546 121.223 -0.209 0.000 2.436 294 L HA 0.327 4.670 4.340 0.005 0.000 0.265 294 L C 0.218 177.017 176.870 -0.117 0.000 1.168 294 L CA -0.319 54.443 54.840 -0.130 0.000 0.815 294 L CB 0.643 42.664 42.059 -0.063 0.000 1.109 294 L HN 0.513 nan 8.230 nan 0.000 0.462 295 L N 3.063 124.235 121.223 -0.084 0.000 2.473 295 L HA 0.078 4.421 4.340 0.005 0.000 0.268 295 L C -1.334 175.528 176.870 -0.014 0.000 1.215 295 L CA -1.340 53.470 54.840 -0.050 0.000 0.823 295 L CB 0.045 42.079 42.059 -0.042 0.000 1.099 295 L HN 0.421 nan 8.230 nan 0.000 0.483 296 P HA -0.242 nan 4.420 nan 0.000 0.215 296 P C 1.292 178.592 177.300 -0.001 0.000 1.163 296 P CA 1.073 64.184 63.100 0.017 0.000 0.894 296 P CB 0.192 31.895 31.700 0.006 0.000 0.791 297 Q N 0.167 119.961 119.800 -0.010 0.000 2.050 297 Q HA -0.206 4.137 4.340 0.005 0.000 0.202 297 Q C 2.032 178.012 176.000 -0.033 0.000 0.980 297 Q CA 2.010 57.807 55.803 -0.011 0.000 0.840 297 Q CB -0.814 27.926 28.738 0.004 0.000 0.898 297 Q HN 0.414 nan 8.270 nan 0.000 0.424 298 E N -1.613 118.571 120.200 -0.027 0.000 2.204 298 E HA -0.136 4.217 4.350 0.005 0.000 0.194 298 E C 1.748 178.329 176.600 -0.031 0.000 0.989 298 E CA 1.450 57.829 56.400 -0.035 0.000 0.824 298 E CB -0.363 29.316 29.700 -0.035 0.000 0.756 298 E HN 0.198 nan 8.360 nan 0.000 0.477 299 T N 1.361 115.914 114.554 -0.000 0.000 2.708 299 T HA -0.152 4.201 4.350 0.005 0.000 0.266 299 T C 2.108 176.815 174.700 0.011 0.000 1.037 299 T CA 1.598 63.735 62.100 0.062 0.000 1.146 299 T CB -0.312 68.604 68.868 0.080 0.000 0.865 299 T HN 0.400 nan 8.240 nan 0.000 0.435 300 A N 1.312 124.067 122.820 -0.108 0.000 1.902 300 A HA -0.119 4.204 4.320 0.005 0.000 0.217 300 A C 2.196 179.403 177.584 -0.628 0.000 1.181 300 A CA 1.700 53.522 52.037 -0.358 0.000 0.623 300 A CB -0.550 18.177 19.000 -0.455 0.000 0.818 300 A HN 0.560 nan 8.150 nan 0.000 0.443 301 E N -0.347 119.616 120.200 -0.395 0.000 2.031 301 E HA -0.155 4.198 4.350 0.005 0.000 0.193 301 E C 1.856 178.388 176.600 -0.113 0.000 0.994 301 E CA 1.505 57.808 56.400 -0.162 0.000 0.800 301 E CB -0.256 29.429 29.700 -0.025 0.000 0.752 301 E HN 0.710 nan 8.360 nan 0.000 0.447 302 I N -0.056 120.420 120.570 -0.157 0.000 2.286 302 I HA -0.204 3.969 4.170 0.005 0.000 0.245 302 I C 2.035 177.935 176.117 -0.362 0.000 1.104 302 I CA 1.007 62.138 61.300 -0.283 0.000 1.397 302 I CB -0.056 37.698 38.000 -0.410 0.000 1.072 302 I HN 0.188 nan 8.210 nan 0.000 0.417 303 H N -0.863 118.176 119.070 -0.052 0.000 3.017 303 H HA 0.326 4.885 4.556 0.005 0.000 0.255 303 H C 1.827 177.188 175.328 0.055 0.000 0.990 303 H CA 0.546 56.588 56.048 -0.011 0.000 1.205 303 H CB 1.057 30.791 29.762 -0.046 0.000 1.460 303 H HN 0.258 nan 8.280 nan 0.000 0.478 304 L N -0.704 120.587 121.223 0.112 0.000 2.642 304 L HA 0.188 4.531 4.340 0.005 0.000 0.233 304 L C 0.732 177.715 176.870 0.188 0.000 1.077 304 L CA 0.102 55.038 54.840 0.161 0.000 0.879 304 L CB 0.239 42.372 42.059 0.122 0.000 1.151 304 L HN 0.127 nan 8.230 nan 0.000 0.495 305 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 0.032 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496