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 3h83_1_A DATA FIRST_RESID -23 DATA SEQUENCE MHHHHHHSXX XXXGTENLYF QSNAMMNQDI EKVLISEEQI QEKVLELGAI DATA SEQUENCE IAEDYKNTVP LAIGVLKGAM PFMADLLKRT DTYLEMDFMA VSSYGHSTVS DATA SEQUENCE TGEVKILKDL DTSVEGRDIL IVEDIIDSGL TLSYLVDLFK YRKAKSVKIV DATA SEQUENCE TLLDKPTGRK VDLKADYVGF TVPHEFVVGY GLDYKEQYRN LPYVGVLKPS DATA SEQUENCE VYS 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 -23 M HA 0.000 nan 4.480 nan 0.000 0.227 -23 M C 0.000 176.246 176.300 -0.090 0.000 1.140 -23 M CA 0.000 55.219 55.300 -0.135 0.000 0.988 -23 M CB 0.000 32.442 32.600 -0.263 0.000 1.302 -22 H N -1.930 117.012 119.070 -0.213 0.000 3.046 -22 H HA 0.949 5.506 4.556 0.001 0.000 0.361 -22 H C -1.578 173.725 175.328 -0.042 0.000 1.235 -22 H CA -0.566 55.400 56.048 -0.136 0.000 1.146 -22 H CB 1.335 31.026 29.762 -0.118 0.000 1.859 -22 H HN 1.063 nan 8.280 nan 0.000 0.548 -21 H N 0.286 119.436 119.070 0.134 0.000 3.008 -21 H HA 0.536 5.093 4.556 0.001 0.000 0.354 -21 H C -1.355 174.123 175.328 0.250 0.000 1.252 -21 H CA -0.750 55.396 56.048 0.163 0.000 1.117 -21 H CB 2.695 32.496 29.762 0.066 0.000 1.857 -21 H HN 1.057 nan 8.280 nan 0.000 0.547 -20 H N -0.210 119.039 119.070 0.299 0.000 2.967 -20 H HA 0.274 4.830 4.556 0.001 0.000 0.318 -20 H C -1.466 173.978 175.328 0.195 0.000 1.375 -20 H CA -0.734 55.412 56.048 0.163 0.000 1.132 -20 H CB 2.124 31.903 29.762 0.029 0.000 1.848 -20 H HN 0.942 nan 8.280 nan 0.000 0.524 -19 H N 0.154 119.346 119.070 0.203 0.000 2.679 -19 H HA 0.510 5.066 4.556 0.001 0.000 0.367 -19 H C -1.004 174.472 175.328 0.248 0.000 1.162 -19 H CA -0.633 55.461 56.048 0.076 0.000 1.181 -19 H CB 2.879 32.689 29.762 0.080 0.000 1.693 -19 H HN 0.924 nan 8.280 nan 0.000 0.538 -18 H N -0.003 119.239 119.070 0.288 0.000 2.949 -18 H HA 0.275 4.831 4.556 0.001 0.000 0.356 -18 H C -1.240 174.235 175.328 0.244 0.000 1.212 -18 H CA -0.895 55.292 56.048 0.232 0.000 1.136 -18 H CB 2.152 32.038 29.762 0.207 0.000 1.869 -18 H HN 0.687 nan 8.280 nan 0.000 0.556 -17 H N 0.966 120.230 119.070 0.324 0.000 2.582 -17 H HA 0.339 4.896 4.556 0.001 0.000 0.345 -17 H C -0.568 174.835 175.328 0.125 0.000 1.104 -17 H CA 0.461 56.625 56.048 0.193 0.000 1.390 -17 H CB 0.936 30.758 29.762 0.101 0.000 1.461 -17 H HN 0.731 nan 8.280 nan 0.000 0.551 -9 T N 0.391 114.974 114.554 0.048 0.000 2.952 -9 T HA 0.576 4.927 4.350 0.001 0.000 0.305 -9 T C -0.947 173.785 174.700 0.054 0.000 1.064 -9 T CA -0.578 61.580 62.100 0.097 0.000 1.008 -9 T CB 2.722 71.630 68.868 0.066 0.000 1.078 -9 T HN 0.219 nan 8.240 nan 0.000 0.459 -8 E N 1.960 122.201 120.200 0.068 0.000 2.238 -8 E HA 0.428 4.778 4.350 0.001 0.000 0.267 -8 E C -0.756 175.779 176.600 -0.109 0.000 0.887 -8 E CA -1.091 55.282 56.400 -0.045 0.000 0.769 -8 E CB 1.351 31.008 29.700 -0.072 0.000 1.187 -8 E HN 0.394 nan 8.360 nan 0.000 0.416 -7 N N 2.524 121.161 118.700 -0.105 0.000 2.408 -7 N HA 0.364 5.105 4.740 0.001 0.000 0.280 -7 N C -1.239 174.167 175.510 -0.174 0.000 1.002 -7 N CA -0.480 52.517 53.050 -0.088 0.000 0.907 -7 N CB 1.321 39.784 38.487 -0.039 0.000 1.161 -7 N HN 0.210 nan 8.380 nan 0.000 0.488 -6 L N 2.534 123.606 121.223 -0.252 0.000 2.333 -6 L HA 0.412 4.752 4.340 0.001 0.000 0.280 -6 L C -0.800 175.974 176.870 -0.160 0.000 1.004 -6 L CA -0.723 53.917 54.840 -0.334 0.000 0.820 -6 L CB 1.216 42.989 42.059 -0.477 0.000 1.247 -6 L HN 0.464 nan 8.230 nan 0.000 0.416 -5 Y N 3.487 123.553 120.300 -0.390 0.000 2.350 -5 Y HA 0.702 5.252 4.550 0.001 0.000 0.338 -5 Y C -1.384 174.267 175.900 -0.415 0.000 0.961 -5 Y CA -0.743 57.238 58.100 -0.199 0.000 1.100 -5 Y CB 1.142 39.516 38.460 -0.144 0.000 1.179 -5 Y HN 0.416 nan 8.280 nan 0.000 0.454 -4 F N 4.083 123.739 119.950 -0.491 0.000 2.520 -4 F HA 0.416 4.943 4.527 0.000 0.000 0.322 -4 F C -0.324 175.164 175.800 -0.519 0.000 1.103 -4 F CA -1.144 56.572 58.000 -0.473 0.000 0.926 -4 F CB 1.631 40.125 39.000 -0.843 0.000 1.154 -4 F HN 0.328 nan 8.300 nan 0.000 0.453 -3 Q N 1.078 120.876 119.800 -0.002 0.000 2.340 -3 Q HA 0.195 4.536 4.340 0.001 0.000 0.249 -3 Q C 0.924 176.938 176.000 0.023 0.000 0.957 -3 Q CA -0.017 55.801 55.803 0.026 0.000 0.882 -3 Q CB 1.471 30.267 28.738 0.097 0.000 1.235 -3 Q HN 0.765 nan 8.270 nan 0.000 0.439 -2 S N 1.641 117.368 115.700 0.044 0.000 2.383 -2 S HA -0.158 4.312 4.470 0.001 0.000 0.229 -2 S C 1.168 175.826 174.600 0.097 0.000 1.030 -2 S CA 1.514 59.772 58.200 0.096 0.000 1.002 -2 S CB 0.046 63.292 63.200 0.077 0.000 0.829 -2 S HN 0.556 nan 8.310 nan 0.000 0.467 -1 N N 1.032 119.780 118.700 0.080 0.000 2.251 -1 N HA 0.311 5.051 4.740 0.001 0.000 0.217 -1 N C -0.292 175.271 175.510 0.090 0.000 1.124 -1 N CA -0.144 52.951 53.050 0.076 0.000 0.843 -1 N CB 0.064 38.586 38.487 0.059 0.000 1.024 -1 N HN 0.279 nan 8.380 nan 0.000 0.501 0 A N 0.772 123.660 122.820 0.112 0.000 2.488 0 A HA 0.393 4.714 4.320 0.001 0.000 0.249 0 A C -0.042 177.628 177.584 0.144 0.000 1.083 0 A CA 0.160 52.277 52.037 0.134 0.000 0.768 0 A CB 0.087 19.191 19.000 0.174 0.000 1.017 0 A HN 0.238 nan 8.150 nan 0.000 0.496 1 M N 3.505 123.187 119.600 0.137 0.000 2.393 1 M HA 0.309 4.790 4.480 0.001 0.000 0.316 1 M C 0.896 177.303 176.300 0.178 0.000 1.087 1 M CA -0.454 54.928 55.300 0.136 0.000 0.937 1 M CB 1.407 34.072 32.600 0.109 0.000 1.668 1 M HN 0.851 nan 8.290 nan 0.000 0.438 2 M N 1.756 121.478 119.600 0.204 0.000 2.082 2 M HA -0.290 4.190 4.480 0.001 0.000 0.258 2 M C 1.550 178.016 176.300 0.277 0.000 1.069 2 M CA 2.563 58.048 55.300 0.309 0.000 1.102 2 M CB -0.720 32.064 32.600 0.306 0.000 1.336 2 M HN 0.862 nan 8.290 nan 0.000 0.404 3 N N 0.171 119.000 118.700 0.215 0.000 2.205 3 N HA -0.238 4.503 4.740 0.001 0.000 0.186 3 N C 1.391 176.988 175.510 0.145 0.000 1.015 3 N CA 1.498 54.670 53.050 0.203 0.000 0.862 3 N CB -0.472 38.124 38.487 0.182 0.000 0.986 3 N HN 0.371 nan 8.380 nan 0.000 0.429 4 Q N -0.415 119.461 119.800 0.128 0.000 2.436 4 Q HA 0.015 4.356 4.340 0.001 0.000 0.209 4 Q C 0.589 176.637 176.000 0.080 0.000 0.965 4 Q CA 0.782 56.639 55.803 0.089 0.000 0.910 4 Q CB 0.162 28.948 28.738 0.080 0.000 0.980 4 Q HN 0.467 nan 8.270 nan 0.000 0.491 5 D N -0.567 119.903 120.400 0.117 0.000 2.347 5 D HA -0.018 4.622 4.640 0.001 0.000 0.213 5 D C -0.089 176.201 176.300 -0.017 0.000 0.985 5 D CA 0.430 54.474 54.000 0.073 0.000 0.879 5 D CB 0.397 41.305 40.800 0.180 0.000 0.919 5 D HN 0.151 nan 8.370 nan 0.000 0.526 6 I N 1.237 121.820 120.570 0.022 0.000 2.315 6 I HA 0.086 4.256 4.170 0.001 0.000 0.291 6 I C 1.610 177.735 176.117 0.013 0.000 1.006 6 I CA -0.381 60.928 61.300 0.015 0.000 1.265 6 I CB 1.452 39.522 38.000 0.116 0.000 1.387 6 I HN -0.110 nan 8.210 nan 0.000 0.475 7 E N 5.537 125.735 120.200 -0.003 0.000 2.028 7 E HA -0.051 4.299 4.350 0.001 0.000 0.191 7 E C 0.051 176.646 176.600 -0.009 0.000 0.988 7 E CA 1.315 57.711 56.400 -0.007 0.000 0.799 7 E CB 0.560 30.257 29.700 -0.005 0.000 0.755 7 E HN 0.449 nan 8.360 nan 0.000 0.447 8 K N -0.146 120.250 120.400 -0.007 0.000 2.551 8 K HA 0.277 4.597 4.320 0.001 0.000 0.269 8 K C -1.425 175.149 176.600 -0.044 0.000 0.949 8 K CA -0.703 55.564 56.287 -0.033 0.000 0.849 8 K CB 2.540 35.022 32.500 -0.029 0.000 1.411 8 K HN -0.140 nan 8.250 nan 0.000 0.432 9 V N 3.616 123.454 119.914 -0.126 0.000 2.470 9 V HA -0.013 4.107 4.120 0.001 0.000 0.276 9 V C 1.321 177.354 176.094 -0.101 0.000 1.040 9 V CA 0.073 62.260 62.300 -0.188 0.000 1.008 9 V CB 0.747 32.315 31.823 -0.425 0.000 0.990 9 V HN 0.647 nan 8.190 nan 0.000 0.477 10 L N 6.802 127.995 121.223 -0.050 0.000 2.071 10 L HA 0.243 4.583 4.340 0.001 0.000 0.201 10 L C 0.723 177.510 176.870 -0.138 0.000 1.076 10 L CA 1.784 56.581 54.840 -0.071 0.000 0.755 10 L CB 0.202 42.231 42.059 -0.049 0.000 0.915 10 L HN 0.421 nan 8.230 nan 0.000 0.445 11 I N 0.698 121.161 120.570 -0.179 0.000 2.382 11 I HA 0.273 4.443 4.170 0.001 0.000 0.286 11 I C 0.281 176.291 176.117 -0.179 0.000 1.002 11 I CA -0.443 60.671 61.300 -0.311 0.000 1.135 11 I CB 0.610 38.240 38.000 -0.618 0.000 1.288 11 I HN 0.251 nan 8.210 nan 0.000 0.448 12 S N 4.079 119.687 115.700 -0.154 0.000 2.593 12 S HA 0.136 4.606 4.470 0.001 0.000 0.269 12 S C 1.113 175.685 174.600 -0.046 0.000 1.334 12 S CA -0.224 57.921 58.200 -0.093 0.000 1.015 12 S CB 1.641 64.788 63.200 -0.088 0.000 0.912 12 S HN 0.706 nan 8.310 nan 0.000 0.541 13 E N 0.670 120.888 120.200 0.031 0.000 2.085 13 E HA -0.261 4.089 4.350 0.001 0.000 0.194 13 E C 1.918 178.529 176.600 0.018 0.000 0.994 13 E CA 1.550 57.973 56.400 0.039 0.000 0.801 13 E CB -0.246 29.523 29.700 0.116 0.000 0.743 13 E HN 0.911 nan 8.360 nan 0.000 0.453 14 E N 0.175 120.386 120.200 0.019 0.000 2.110 14 E HA -0.264 4.087 4.350 0.001 0.000 0.193 14 E C 2.113 178.736 176.600 0.037 0.000 0.988 14 E CA 1.116 57.533 56.400 0.028 0.000 0.804 14 E CB -0.013 29.699 29.700 0.020 0.000 0.745 14 E HN 0.373 nan 8.360 nan 0.000 0.458 15 Q N 0.220 120.034 119.800 0.024 0.000 2.084 15 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 15 Q C 2.382 178.480 176.000 0.163 0.000 0.978 15 Q CA 1.620 57.473 55.803 0.083 0.000 0.844 15 Q CB -0.070 28.680 28.738 0.019 0.000 0.898 15 Q HN 0.438 nan 8.270 nan 0.000 0.426 16 I N 0.588 121.188 120.570 0.049 0.000 2.226 16 I HA -0.329 3.841 4.170 0.001 0.000 0.245 16 I C 2.327 178.512 176.117 0.113 0.000 1.100 16 I CA 1.338 62.677 61.300 0.064 0.000 1.374 16 I CB -0.259 37.592 38.000 -0.248 0.000 1.057 16 I HN 0.259 nan 8.210 nan 0.000 0.413 17 Q N 0.453 120.301 119.800 0.079 0.000 2.124 17 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 17 Q C 2.110 178.162 176.000 0.087 0.000 0.977 17 Q CA 1.555 57.411 55.803 0.089 0.000 0.850 17 Q CB -0.093 28.687 28.738 0.070 0.000 0.901 17 Q HN 0.544 nan 8.270 nan 0.000 0.429 18 E N 0.362 120.615 120.200 0.088 0.000 2.106 18 E HA -0.187 4.163 4.350 0.001 0.000 0.192 18 E C 1.862 178.507 176.600 0.075 0.000 0.984 18 E CA 0.848 57.292 56.400 0.074 0.000 0.806 18 E CB 0.067 29.809 29.700 0.071 0.000 0.750 18 E HN 0.014 nan 8.360 nan 0.000 0.458 19 K N 1.118 121.584 120.400 0.111 0.000 2.057 19 K HA -0.123 4.198 4.320 0.001 0.000 0.206 19 K C 2.084 178.740 176.600 0.094 0.000 1.050 19 K CA 1.284 57.612 56.287 0.068 0.000 0.935 19 K CB -0.376 32.158 32.500 0.058 0.000 0.715 19 K HN 0.144 nan 8.250 nan 0.000 0.439 20 V N -0.681 119.322 119.914 0.148 0.000 2.515 20 V HA -0.130 3.990 4.120 0.001 0.000 0.250 20 V C 2.115 178.239 176.094 0.049 0.000 1.058 20 V CA 1.536 63.913 62.300 0.127 0.000 1.064 20 V CB -0.754 31.160 31.823 0.152 0.000 0.675 20 V HN 0.208 nan 8.190 nan 0.000 0.461 21 L N 0.963 122.213 121.223 0.046 0.000 2.017 21 L HA -0.102 4.239 4.340 0.001 0.000 0.208 21 L C 2.684 179.559 176.870 0.009 0.000 1.073 21 L CA 2.592 57.444 54.840 0.021 0.000 0.745 21 L CB -0.747 41.328 42.059 0.027 0.000 0.894 21 L HN 0.593 nan 8.230 nan 0.000 0.432 22 E N -0.652 119.557 120.200 0.015 0.000 2.031 22 E HA -0.234 4.116 4.350 0.001 0.000 0.193 22 E C 2.266 178.864 176.600 -0.003 0.000 0.994 22 E CA 1.569 57.973 56.400 0.006 0.000 0.800 22 E CB -0.243 29.460 29.700 0.004 0.000 0.752 22 E HN 0.545 nan 8.360 nan 0.000 0.447 23 L N 0.219 121.442 121.223 -0.001 0.000 2.083 23 L HA -0.085 4.256 4.340 0.001 0.000 0.209 23 L C 2.641 179.458 176.870 -0.089 0.000 1.083 23 L CA 1.100 55.922 54.840 -0.030 0.000 0.752 23 L CB -0.638 41.429 42.059 0.013 0.000 0.899 23 L HN 0.338 nan 8.230 nan 0.000 0.433 24 G N -0.344 108.415 108.800 -0.067 0.000 2.440 24 G HA2 -0.292 3.669 3.960 0.001 0.000 0.218 24 G HA3 -0.292 3.669 3.960 0.001 0.000 0.218 24 G C 1.744 176.606 174.900 -0.065 0.000 1.154 24 G CA 0.876 45.925 45.100 -0.085 0.000 0.767 24 G HN 0.481 nan 8.290 nan 0.000 0.552 25 A N 0.489 123.287 122.820 -0.038 0.000 1.930 25 A HA 0.119 4.439 4.320 0.001 0.000 0.217 25 A C 2.403 179.978 177.584 -0.015 0.000 1.175 25 A CA 1.171 53.196 52.037 -0.021 0.000 0.627 25 A CB -0.285 18.710 19.000 -0.009 0.000 0.815 25 A HN 0.385 nan 8.150 nan 0.000 0.443 26 I N -0.440 120.118 120.570 -0.020 0.000 2.252 26 I HA -0.227 3.944 4.170 0.001 0.000 0.245 26 I C 2.255 178.360 176.117 -0.020 0.000 1.102 26 I CA 1.206 62.507 61.300 0.002 0.000 1.385 26 I CB -0.268 37.755 38.000 0.038 0.000 1.064 26 I HN 0.283 nan 8.210 nan 0.000 0.414 27 I N 0.739 121.239 120.570 -0.116 0.000 2.286 27 I HA -0.276 3.894 4.170 0.001 0.000 0.248 27 I C 2.756 178.928 176.117 0.092 0.000 1.115 27 I CA 1.282 62.532 61.300 -0.083 0.000 1.392 27 I CB -0.420 37.436 38.000 -0.239 0.000 1.065 27 I HN 0.181 nan 8.210 nan 0.000 0.418 28 A N 0.360 123.196 122.820 0.026 0.000 1.933 28 A HA -0.250 4.071 4.320 0.001 0.000 0.218 28 A C 2.205 179.829 177.584 0.067 0.000 1.175 28 A CA 1.982 54.048 52.037 0.047 0.000 0.628 28 A CB -0.460 18.541 19.000 0.001 0.000 0.814 28 A HN 0.418 nan 8.150 nan 0.000 0.444 29 E N 0.602 120.826 120.200 0.041 0.000 2.072 29 E HA -0.156 4.194 4.350 0.001 0.000 0.190 29 E C 1.191 177.800 176.600 0.015 0.000 0.982 29 E CA 1.582 57.999 56.400 0.029 0.000 0.803 29 E CB -0.266 29.445 29.700 0.019 0.000 0.755 29 E HN 0.495 nan 8.360 nan 0.000 0.453 30 D N -0.854 119.549 120.400 0.006 0.000 2.219 30 D HA -0.132 4.509 4.640 0.001 0.000 0.205 30 D C 0.357 176.503 176.300 -0.257 0.000 0.970 30 D CA 0.923 54.856 54.000 -0.111 0.000 0.851 30 D CB -0.042 40.695 40.800 -0.106 0.000 0.943 30 D HN 0.338 nan 8.370 nan 0.000 0.488 31 Y N 0.119 120.431 120.300 0.020 0.000 2.751 31 Y HA 0.214 4.764 4.550 0.000 0.000 0.289 31 Y C 1.693 177.604 175.900 0.019 0.000 1.110 31 Y CA -0.465 57.645 58.100 0.016 0.000 1.251 31 Y CB 0.361 38.823 38.460 0.002 0.000 1.178 31 Y HN -0.225 nan 8.280 nan 0.000 0.540 32 K N 1.190 121.651 120.400 0.101 0.000 2.211 32 K HA -0.139 4.181 4.320 0.001 0.000 0.203 32 K C 1.284 177.928 176.600 0.073 0.000 1.050 32 K CA 1.590 57.928 56.287 0.085 0.000 0.945 32 K CB 0.085 32.614 32.500 0.048 0.000 0.732 32 K HN 0.463 nan 8.250 nan 0.000 0.451 33 N N -0.402 118.330 118.700 0.054 0.000 2.322 33 N HA -0.043 4.697 4.740 0.001 0.000 0.194 33 N C -0.171 175.365 175.510 0.043 0.000 1.126 33 N CA 0.196 53.266 53.050 0.034 0.000 0.845 33 N CB 0.823 39.317 38.487 0.012 0.000 0.976 33 N HN -0.054 nan 8.380 nan 0.000 0.475 34 T N -0.406 114.198 114.554 0.082 0.000 2.840 34 T HA 0.323 4.673 4.350 0.001 0.000 0.317 34 T C -1.770 172.984 174.700 0.092 0.000 1.401 34 T CA -0.479 61.669 62.100 0.080 0.000 1.028 34 T CB 1.748 70.686 68.868 0.115 0.000 1.317 34 T HN -0.180 nan 8.240 nan 0.000 0.495 35 V N 6.036 125.977 119.914 0.046 0.000 2.288 35 V HA 0.407 4.527 4.120 0.001 0.000 0.266 35 V C -1.865 174.219 176.094 -0.017 0.000 1.048 35 V CA -1.344 60.973 62.300 0.028 0.000 0.842 35 V CB 0.601 32.429 31.823 0.008 0.000 1.064 35 V HN 0.669 nan 8.190 nan 0.000 0.472 36 P HA 0.205 nan 4.420 nan 0.000 0.274 36 P C -0.707 176.485 177.300 -0.180 0.000 1.237 36 P CA -0.584 62.419 63.100 -0.162 0.000 0.793 36 P CB 1.531 32.958 31.700 -0.455 0.000 0.977 37 L N 1.792 122.901 121.223 -0.189 0.000 2.259 37 L HA 0.525 4.866 4.340 0.001 0.000 0.288 37 L C -0.248 176.468 176.870 -0.256 0.000 1.051 37 L CA -0.641 54.074 54.840 -0.208 0.000 0.824 37 L CB -0.202 41.735 42.059 -0.202 0.000 1.206 37 L HN 0.420 nan 8.230 nan 0.000 0.429 38 A N 7.018 129.678 122.820 -0.267 0.000 2.276 38 A HA 0.678 4.998 4.320 0.001 0.000 0.300 38 A C -0.418 176.978 177.584 -0.314 0.000 1.235 38 A CA -0.335 51.537 52.037 -0.275 0.000 0.867 38 A CB -0.109 18.729 19.000 -0.269 0.000 1.137 38 A HN 0.701 nan 8.150 nan 0.000 0.527 39 I N 2.572 122.984 120.570 -0.263 0.000 2.406 39 I HA 0.490 4.661 4.170 0.001 0.000 0.290 39 I C 0.715 176.733 176.117 -0.166 0.000 0.999 39 I CA -0.476 60.659 61.300 -0.276 0.000 1.124 39 I CB 2.284 40.165 38.000 -0.197 0.000 1.289 39 I HN 0.687 nan 8.210 nan 0.000 0.441 40 G N 5.154 113.829 108.800 -0.209 0.000 2.379 40 G HA2 0.566 4.526 3.960 0.001 0.000 0.327 40 G HA3 0.566 4.526 3.960 0.001 0.000 0.327 40 G C -0.790 174.213 174.900 0.172 0.000 1.145 40 G CA -0.398 44.731 45.100 0.048 0.000 0.905 40 G HN 0.327 nan 8.290 nan 0.000 0.466 41 V N 3.695 123.709 119.914 0.167 0.000 2.364 41 V HA 0.226 4.346 4.120 0.001 0.000 0.272 41 V C 0.644 176.829 176.094 0.152 0.000 1.036 41 V CA -0.489 61.908 62.300 0.162 0.000 0.880 41 V CB 0.780 32.684 31.823 0.135 0.000 0.991 41 V HN 0.539 nan 8.190 nan 0.000 0.460 42 L N 4.873 126.184 121.223 0.146 0.000 2.467 42 L HA 0.246 4.586 4.340 0.001 0.000 0.270 42 L C 1.341 178.246 176.870 0.058 0.000 1.205 42 L CA 0.055 54.949 54.840 0.091 0.000 0.828 42 L CB 0.423 42.516 42.059 0.055 0.000 1.101 42 L HN 0.643 nan 8.230 nan 0.000 0.479 43 K N 1.482 121.903 120.400 0.035 0.000 2.308 43 K HA 0.050 4.371 4.320 0.001 0.000 0.197 43 K C 1.891 178.512 176.600 0.034 0.000 1.049 43 K CA 0.696 56.994 56.287 0.018 0.000 0.991 43 K CB 0.106 32.604 32.500 -0.003 0.000 0.836 43 K HN 0.899 nan 8.250 nan 0.000 0.500 44 G N 1.371 110.201 108.800 0.049 0.000 2.432 44 G HA2 -0.256 3.705 3.960 0.001 0.000 0.219 44 G HA3 -0.256 3.705 3.960 0.001 0.000 0.219 44 G C 1.482 176.432 174.900 0.082 0.000 1.135 44 G CA 0.948 46.083 45.100 0.058 0.000 0.767 44 G HN 0.318 nan 8.290 nan 0.000 0.550 45 A N 0.088 122.977 122.820 0.115 0.000 2.209 45 A HA 0.232 4.553 4.320 0.001 0.000 0.212 45 A C 2.295 179.972 177.584 0.155 0.000 1.158 45 A CA 1.080 53.219 52.037 0.170 0.000 0.742 45 A CB -0.245 18.867 19.000 0.187 0.000 0.790 45 A HN 0.272 nan 8.150 nan 0.000 0.472 46 M N -0.025 119.629 119.600 0.090 0.000 2.067 46 M HA -0.062 4.418 4.480 0.001 0.000 0.260 46 M C -0.373 175.927 176.300 -0.001 0.000 1.069 46 M CA 1.438 56.774 55.300 0.060 0.000 1.117 46 M CB -2.518 30.075 32.600 -0.012 0.000 1.334 46 M HN 0.108 nan 8.290 nan 0.000 0.407 47 P HA -0.164 nan 4.420 nan 0.000 0.215 47 P C 1.735 178.934 177.300 -0.168 0.000 1.157 47 P CA 1.159 64.097 63.100 -0.269 0.000 0.868 47 P CB -0.363 30.967 31.700 -0.617 0.000 0.788 48 F N -0.147 119.703 119.950 -0.168 0.000 2.134 48 F HA -0.127 4.400 4.527 0.001 0.000 0.299 48 F C 2.304 178.161 175.800 0.095 0.000 1.097 48 F CA 1.361 59.450 58.000 0.148 0.000 1.264 48 F CB -0.903 38.241 39.000 0.240 0.000 1.001 48 F HN -0.228 nan 8.300 nan 0.000 0.479 49 M N 0.026 119.624 119.600 -0.004 0.000 2.108 49 M HA -0.154 4.326 4.480 0.001 0.000 0.261 49 M C 2.247 178.475 176.300 -0.120 0.000 1.066 49 M CA 2.081 57.296 55.300 -0.141 0.000 1.107 49 M CB -0.404 32.201 32.600 0.009 0.000 1.356 49 M HN 0.224 nan 8.290 nan 0.000 0.406 50 A N 0.345 123.144 122.820 -0.036 0.000 1.877 50 A HA -0.199 4.121 4.320 0.001 0.000 0.216 50 A C 1.700 179.262 177.584 -0.036 0.000 1.186 50 A CA 2.155 54.179 52.037 -0.023 0.000 0.620 50 A CB -0.932 18.062 19.000 -0.010 0.000 0.822 50 A HN 0.578 nan 8.150 nan 0.000 0.443 51 D N -0.661 119.736 120.400 -0.005 0.000 2.149 51 D HA -0.077 4.564 4.640 0.001 0.000 0.201 51 D C 1.853 178.126 176.300 -0.044 0.000 0.972 51 D CA 1.084 55.107 54.000 0.038 0.000 0.835 51 D CB -0.296 40.624 40.800 0.200 0.000 0.966 51 D HN 0.356 nan 8.370 nan 0.000 0.476 52 L N 0.534 121.640 121.223 -0.196 0.000 2.027 52 L HA -0.045 4.295 4.340 0.001 0.000 0.206 52 L C 2.058 178.807 176.870 -0.203 0.000 1.074 52 L CA 1.381 56.047 54.840 -0.290 0.000 0.745 52 L CB -0.502 41.144 42.059 -0.688 0.000 0.898 52 L HN -0.030 nan 8.230 nan 0.000 0.433 53 L N 0.066 121.172 121.223 -0.194 0.000 2.201 53 L HA -0.176 4.164 4.340 0.001 0.000 0.212 53 L C 2.492 179.297 176.870 -0.108 0.000 1.105 53 L CA 1.538 56.287 54.840 -0.153 0.000 0.775 53 L CB -0.733 41.240 42.059 -0.144 0.000 0.913 53 L HN 0.433 nan 8.230 nan 0.000 0.440 54 K N -0.363 119.988 120.400 -0.081 0.000 2.439 54 K HA -0.071 4.249 4.320 0.001 0.000 0.197 54 K C 1.391 177.959 176.600 -0.053 0.000 1.041 54 K CA 0.619 56.871 56.287 -0.058 0.000 0.970 54 K CB 0.143 32.622 32.500 -0.034 0.000 0.773 54 K HN 0.133 nan 8.250 nan 0.000 0.479 55 R N 0.935 121.399 120.500 -0.059 0.000 2.432 55 R HA 0.128 4.468 4.340 0.001 0.000 0.260 55 R C -0.295 175.967 176.300 -0.065 0.000 0.935 55 R CA 0.157 56.227 56.100 -0.049 0.000 1.080 55 R CB 0.743 31.024 30.300 -0.031 0.000 1.155 55 R HN 0.030 nan 8.270 nan 0.000 0.531 56 T N 1.558 116.060 114.554 -0.086 0.000 2.929 56 T HA 0.082 4.433 4.350 0.001 0.000 0.331 56 T C -0.439 174.208 174.700 -0.089 0.000 1.120 56 T CA -0.438 61.608 62.100 -0.091 0.000 0.973 56 T CB 1.225 70.020 68.868 -0.121 0.000 1.036 56 T HN -0.108 nan 8.240 nan 0.000 0.502 57 D N 3.070 123.426 120.400 -0.073 0.000 2.563 57 D HA 0.269 4.909 4.640 0.001 0.000 0.222 57 D C -0.210 176.036 176.300 -0.090 0.000 1.145 57 D CA 0.199 54.145 54.000 -0.090 0.000 1.001 57 D CB 0.113 40.872 40.800 -0.068 0.000 1.049 57 D HN 0.413 nan 8.370 nan 0.000 0.515 58 T N 1.510 115.996 114.554 -0.114 0.000 2.840 58 T HA 0.230 4.580 4.350 0.001 0.000 0.317 58 T C -1.128 173.503 174.700 -0.114 0.000 1.401 58 T CA -0.594 61.460 62.100 -0.076 0.000 1.028 58 T CB 0.239 69.128 68.868 0.035 0.000 1.317 58 T HN 0.005 nan 8.240 nan 0.000 0.495 59 Y N 3.439 123.724 120.300 -0.024 0.000 2.632 59 Y HA 0.443 4.994 4.550 0.001 0.000 0.329 59 Y C 0.545 176.413 175.900 -0.054 0.000 1.174 59 Y CA 0.184 58.264 58.100 -0.034 0.000 1.469 59 Y CB 0.187 38.633 38.460 -0.022 0.000 1.242 59 Y HN 0.554 nan 8.280 nan 0.000 0.540 60 L N -0.137 121.118 121.223 0.054 0.000 2.671 60 L HA 0.698 5.039 4.340 0.001 0.000 0.259 60 L C -1.390 175.453 176.870 -0.045 0.000 1.021 60 L CA -1.349 53.473 54.840 -0.029 0.000 0.871 60 L CB 2.048 44.040 42.059 -0.111 0.000 1.472 60 L HN 0.385 nan 8.230 nan 0.000 0.410 61 E N 1.084 121.233 120.200 -0.084 0.000 2.227 61 E HA 0.740 5.090 4.350 0.001 0.000 0.268 61 E C -1.270 175.241 176.600 -0.148 0.000 0.907 61 E CA -0.855 55.491 56.400 -0.090 0.000 0.786 61 E CB 2.305 31.957 29.700 -0.081 0.000 1.191 61 E HN 0.584 nan 8.360 nan 0.000 0.411 62 M N 1.514 121.025 119.600 -0.149 0.000 2.537 62 M HA 0.421 4.902 4.480 0.001 0.000 0.324 62 M C -0.690 175.426 176.300 -0.305 0.000 1.187 62 M CA -0.545 54.600 55.300 -0.258 0.000 0.993 62 M CB 1.525 34.001 32.600 -0.207 0.000 1.666 62 M HN 0.421 nan 8.290 nan 0.000 0.461 63 D N 0.546 120.608 120.400 -0.563 0.000 2.665 63 D HA 0.608 5.248 4.640 0.001 0.000 0.287 63 D C -1.952 173.812 176.300 -0.892 0.000 1.266 63 D CA -0.186 53.526 54.000 -0.479 0.000 0.830 63 D CB 2.038 42.705 40.800 -0.222 0.000 1.356 63 D HN 0.356 nan 8.370 nan 0.000 0.437 64 F N 0.266 120.211 119.950 -0.009 0.000 2.591 64 F HA 0.552 5.079 4.527 0.000 0.000 0.309 64 F C 0.112 175.933 175.800 0.036 0.000 1.098 64 F CA -0.665 57.343 58.000 0.012 0.000 0.937 64 F CB 1.959 40.962 39.000 0.005 0.000 1.250 64 F HN 0.010 nan 8.300 nan 0.000 0.447 65 M N 2.016 121.754 119.600 0.230 0.000 2.602 65 M HA 0.835 5.316 4.480 0.001 0.000 0.312 65 M C -1.000 175.391 176.300 0.152 0.000 1.181 65 M CA -0.909 54.499 55.300 0.180 0.000 0.910 65 M CB 2.541 35.254 32.600 0.188 0.000 1.723 65 M HN 0.716 nan 8.290 nan 0.000 0.459 66 A N 1.714 124.599 122.820 0.108 0.000 2.371 66 A HA 0.889 5.210 4.320 0.001 0.000 0.311 66 A C -1.007 176.604 177.584 0.045 0.000 1.068 66 A CA -0.648 51.429 52.037 0.068 0.000 0.744 66 A CB 1.380 20.407 19.000 0.044 0.000 1.239 66 A HN 0.776 nan 8.150 nan 0.000 0.435 67 V N -1.054 118.873 119.914 0.021 0.000 3.130 67 V HA 0.973 5.093 4.120 0.001 0.000 0.310 67 V C -0.323 175.737 176.094 -0.056 0.000 1.158 67 V CA -0.609 61.680 62.300 -0.017 0.000 1.029 67 V CB 1.625 33.447 31.823 -0.001 0.000 1.057 67 V HN 0.914 nan 8.190 nan 0.000 0.436 68 S N 0.635 116.256 115.700 -0.131 0.000 2.569 68 S HA 0.671 5.142 4.470 0.001 0.000 0.280 68 S C -0.475 173.971 174.600 -0.258 0.000 1.111 68 S CA -0.410 57.700 58.200 -0.151 0.000 0.887 68 S CB 1.817 64.929 63.200 -0.146 0.000 1.095 68 S HN 1.249 nan 8.310 nan 0.000 0.476 69 S N 0.453 116.047 115.700 -0.177 0.000 2.565 69 S HA 0.312 4.783 4.470 0.001 0.000 0.276 69 S C -0.210 174.276 174.600 -0.190 0.000 1.326 69 S CA -0.207 57.893 58.200 -0.165 0.000 1.045 69 S CB 0.090 63.250 63.200 -0.066 0.000 0.918 69 S HN 0.689 nan 8.310 nan 0.000 0.505 70 Y N 3.863 124.111 120.300 -0.086 0.000 2.495 70 Y HA 0.315 4.865 4.550 0.000 0.000 0.293 70 Y C 1.623 177.448 175.900 -0.125 0.000 1.186 70 Y CA 0.324 58.365 58.100 -0.099 0.000 1.266 70 Y CB -0.108 38.272 38.460 -0.132 0.000 1.101 70 Y HN 1.094 nan 8.280 nan 0.000 0.517 71 G N 0.636 109.451 108.800 0.024 0.000 2.464 71 G HA2 -0.363 3.597 3.960 0.001 0.000 0.216 71 G HA3 -0.363 3.597 3.960 0.001 0.000 0.216 71 G C 0.402 175.294 174.900 -0.013 0.000 1.186 71 G CA 0.109 45.213 45.100 0.006 0.000 1.010 71 G HN 0.533 nan 8.290 nan 0.000 0.585 72 H N 0.269 119.356 119.070 0.028 0.000 2.422 72 H HA 0.066 4.623 4.556 0.001 0.000 0.298 72 H C 2.724 178.061 175.328 0.013 0.000 1.098 72 H CA 2.720 58.778 56.048 0.017 0.000 1.315 72 H CB -0.505 29.264 29.762 0.012 0.000 1.382 72 H HN 0.797 nan 8.280 nan 0.000 0.523 73 S N -0.104 115.436 115.700 -0.267 0.000 2.399 73 S HA -0.201 4.269 4.470 0.001 0.000 0.231 73 S C 1.990 176.553 174.600 -0.061 0.000 1.022 73 S CA 1.372 59.489 58.200 -0.137 0.000 0.983 73 S CB -0.803 62.280 63.200 -0.195 0.000 0.803 73 S HN 0.533 nan 8.310 nan 0.000 0.480 74 T N 2.427 116.957 114.554 -0.040 0.000 2.777 74 T HA -0.010 4.340 4.350 0.001 0.000 0.266 74 T C 1.895 176.578 174.700 -0.028 0.000 1.040 74 T CA 1.374 63.448 62.100 -0.044 0.000 1.141 74 T CB -0.576 68.265 68.868 -0.045 0.000 0.868 74 T HN 0.300 nan 8.240 nan 0.000 0.444 75 V N 2.245 122.158 119.914 -0.002 0.000 2.469 75 V HA -0.169 3.951 4.120 0.001 0.000 0.251 75 V C 2.593 178.697 176.094 0.017 0.000 1.064 75 V CA 2.090 64.400 62.300 0.016 0.000 1.066 75 V CB -0.773 31.076 31.823 0.043 0.000 0.667 75 V HN 0.631 nan 8.190 nan 0.000 0.461 76 S N -0.847 114.863 115.700 0.016 0.000 2.492 76 S HA -0.032 4.439 4.470 0.001 0.000 0.218 76 S C 1.672 176.275 174.600 0.005 0.000 1.016 76 S CA 0.720 58.930 58.200 0.017 0.000 0.916 76 S CB 0.243 63.462 63.200 0.031 0.000 0.791 76 S HN 0.704 nan 8.310 nan 0.000 0.513 77 T N -3.733 110.813 114.554 -0.014 0.000 2.958 77 T HA 0.567 4.917 4.350 0.001 0.000 0.256 77 T C 1.641 176.325 174.700 -0.026 0.000 0.983 77 T CA 0.821 62.910 62.100 -0.017 0.000 0.924 77 T CB 0.268 69.115 68.868 -0.035 0.000 1.136 77 T HN 1.024 nan 8.240 nan 0.000 0.506 78 G N 1.687 110.452 108.800 -0.058 0.000 2.268 78 G HA2 -0.275 3.685 3.960 0.001 0.000 0.240 78 G HA3 -0.275 3.685 3.960 0.001 0.000 0.240 78 G C -0.058 174.657 174.900 -0.308 0.000 1.010 78 G CA 0.197 45.252 45.100 -0.076 0.000 0.618 78 G HN 0.876 nan 8.290 nan 0.000 0.516 79 E N 0.984 120.895 120.200 -0.481 0.000 2.493 79 E HA 0.373 4.723 4.350 0.001 0.000 0.255 79 E C 0.611 176.909 176.600 -0.503 0.000 0.999 79 E CA 0.354 56.176 56.400 -0.964 0.000 0.934 79 E CB 0.413 29.841 29.700 -0.453 0.000 0.940 79 E HN 0.986 nan 8.360 nan 0.000 0.473 80 V N 1.382 120.939 119.914 -0.596 0.000 3.102 80 V HA 0.477 4.598 4.120 0.001 0.000 0.312 80 V C -0.445 175.451 176.094 -0.330 0.000 1.135 80 V CA -1.302 60.787 62.300 -0.352 0.000 1.022 80 V CB 1.650 33.342 31.823 -0.218 0.000 1.056 80 V HN 0.647 nan 8.190 nan 0.000 0.436 81 K N 2.090 122.053 120.400 -0.728 0.000 2.339 81 K HA 0.413 4.734 4.320 0.001 0.000 0.286 81 K C -0.605 175.906 176.600 -0.147 0.000 1.050 81 K CA -0.594 55.394 56.287 -0.499 0.000 0.956 81 K CB 0.642 32.708 32.500 -0.723 0.000 0.990 81 K HN 0.648 nan 8.250 nan 0.000 0.475 82 I N 7.222 127.794 120.570 0.004 0.000 2.379 82 I HA -0.002 4.169 4.170 0.001 0.000 0.290 82 I C 0.941 177.073 176.117 0.025 0.000 1.063 82 I CA 0.226 61.552 61.300 0.044 0.000 1.351 82 I CB 0.722 38.779 38.000 0.095 0.000 1.410 82 I HN 0.819 nan 8.210 nan 0.000 0.505 83 L N 5.107 126.340 121.223 0.016 0.000 2.470 83 L HA 0.115 4.455 4.340 0.001 0.000 0.219 83 L C 0.496 177.384 176.870 0.031 0.000 1.071 83 L CA 0.304 55.152 54.840 0.013 0.000 0.850 83 L CB 0.035 42.092 42.059 -0.003 0.000 1.040 83 L HN 0.488 nan 8.230 nan 0.000 0.475 84 K N 0.227 120.657 120.400 0.050 0.000 2.652 84 K HA 0.259 4.579 4.320 0.001 0.000 0.249 84 K C -1.293 175.360 176.600 0.089 0.000 0.986 84 K CA -0.446 55.879 56.287 0.063 0.000 0.867 84 K CB 1.479 34.016 32.500 0.060 0.000 1.201 84 K HN -0.233 nan 8.250 nan 0.000 0.450 85 D N 2.938 123.390 120.400 0.087 0.000 2.387 85 D HA 0.303 4.943 4.640 0.001 0.000 0.251 85 D C -0.044 176.313 176.300 0.095 0.000 1.141 85 D CA -0.475 53.588 54.000 0.105 0.000 0.987 85 D CB 0.811 41.668 40.800 0.095 0.000 1.116 85 D HN 0.615 nan 8.370 nan 0.000 0.491 86 L N 1.504 122.784 121.223 0.094 0.000 2.483 86 L HA 0.028 4.369 4.340 0.001 0.000 0.276 86 L C 1.213 178.103 176.870 0.034 0.000 1.213 86 L CA -0.248 54.619 54.840 0.046 0.000 0.843 86 L CB 0.289 42.346 42.059 -0.003 0.000 1.107 86 L HN 0.355 nan 8.230 nan 0.000 0.487 87 D N -0.287 120.127 120.400 0.022 0.000 2.317 87 D HA -0.020 4.620 4.640 0.001 0.000 0.211 87 D C 0.739 177.040 176.300 0.003 0.000 0.966 87 D CA 0.809 54.821 54.000 0.020 0.000 0.876 87 D CB 0.330 41.145 40.800 0.025 0.000 0.927 87 D HN 0.539 nan 8.370 nan 0.000 0.519 88 T N -0.904 113.641 114.554 -0.015 0.000 2.901 88 T HA 0.391 4.742 4.350 0.001 0.000 0.293 88 T C -0.554 174.126 174.700 -0.032 0.000 1.084 88 T CA -0.740 61.345 62.100 -0.025 0.000 1.008 88 T CB 1.431 70.274 68.868 -0.040 0.000 1.170 88 T HN -0.022 nan 8.240 nan 0.000 0.509 89 S N 1.324 117.006 115.700 -0.030 0.000 2.592 89 S HA 0.311 4.781 4.470 0.001 0.000 0.271 89 S C 1.161 175.728 174.600 -0.055 0.000 1.326 89 S CA -0.679 57.503 58.200 -0.029 0.000 1.024 89 S CB 1.110 64.296 63.200 -0.023 0.000 0.921 89 S HN 0.472 nan 8.310 nan 0.000 0.527 90 V N 0.594 120.478 119.914 -0.050 0.000 2.992 90 V HA 0.091 4.211 4.120 0.001 0.000 0.250 90 V C 1.360 177.418 176.094 -0.060 0.000 1.090 90 V CA 0.775 63.028 62.300 -0.079 0.000 1.101 90 V CB -0.895 30.901 31.823 -0.044 0.000 0.743 90 V HN 1.005 nan 8.190 nan 0.000 0.468 91 E N 0.780 120.951 120.200 -0.048 0.000 2.694 91 E HA 0.110 4.461 4.350 0.001 0.000 0.250 91 E C 1.297 177.872 176.600 -0.041 0.000 0.963 91 E CA 0.803 57.174 56.400 -0.048 0.000 0.949 91 E CB -0.050 29.619 29.700 -0.051 0.000 0.911 91 E HN 0.493 nan 8.360 nan 0.000 0.500 92 G N 4.291 113.070 108.800 -0.034 0.000 2.184 92 G HA2 -0.270 3.691 3.960 0.001 0.000 0.264 92 G HA3 -0.270 3.691 3.960 0.001 0.000 0.264 92 G C 0.127 175.012 174.900 -0.025 0.000 0.975 92 G CA 0.253 45.338 45.100 -0.025 0.000 0.642 92 G HN 0.490 nan 8.290 nan 0.000 0.536 93 R N 0.941 121.418 120.500 -0.038 0.000 2.457 93 R HA 0.418 4.758 4.340 0.001 0.000 0.284 93 R C -0.511 175.774 176.300 -0.025 0.000 1.024 93 R CA -0.781 55.293 56.100 -0.044 0.000 1.025 93 R CB 0.494 30.743 30.300 -0.084 0.000 1.063 93 R HN 0.210 nan 8.270 nan 0.000 0.493 94 D N 2.700 123.101 120.400 0.002 0.000 2.339 94 D HA 0.189 4.829 4.640 0.001 0.000 0.241 94 D C 0.162 176.454 176.300 -0.013 0.000 1.183 94 D CA -0.059 53.976 54.000 0.059 0.000 0.859 94 D CB 1.124 42.030 40.800 0.176 0.000 1.067 94 D HN 0.117 nan 8.370 nan 0.000 0.484 95 I N 3.056 123.608 120.570 -0.030 0.000 2.336 95 I HA 0.223 4.393 4.170 0.001 0.000 0.292 95 I C 0.096 176.181 176.117 -0.053 0.000 0.991 95 I CA -0.814 60.411 61.300 -0.125 0.000 1.227 95 I CB 1.298 39.172 38.000 -0.210 0.000 1.366 95 I HN 0.181 nan 8.210 nan 0.000 0.466 96 L N 8.449 129.592 121.223 -0.132 0.000 2.316 96 L HA 0.553 4.893 4.340 0.001 0.000 0.280 96 L C -0.507 176.332 176.870 -0.053 0.000 1.006 96 L CA -0.065 54.734 54.840 -0.068 0.000 0.836 96 L CB 0.810 42.738 42.059 -0.218 0.000 1.221 96 L HN 0.356 nan 8.230 nan 0.000 0.418 97 I N 5.550 126.148 120.570 0.047 0.000 2.395 97 I HA 0.340 4.510 4.170 0.001 0.000 0.289 97 I C -0.488 175.689 176.117 0.100 0.000 1.023 97 I CA -0.691 60.656 61.300 0.079 0.000 1.350 97 I CB 1.433 39.532 38.000 0.165 0.000 1.409 97 I HN 0.268 nan 8.210 nan 0.000 0.507 98 V N 5.444 125.408 119.914 0.084 0.000 2.384 98 V HA 0.410 4.530 4.120 0.001 0.000 0.287 98 V C -0.216 175.999 176.094 0.201 0.000 1.020 98 V CA -0.517 61.867 62.300 0.139 0.000 0.850 98 V CB 1.474 33.315 31.823 0.030 0.000 0.987 98 V HN 0.664 nan 8.190 nan 0.000 0.436 99 E N 2.553 122.914 120.200 0.269 0.000 2.299 99 E HA 0.418 4.768 4.350 0.001 0.000 0.265 99 E C 0.247 176.985 176.600 0.229 0.000 0.911 99 E CA -0.559 55.971 56.400 0.217 0.000 0.789 99 E CB 1.912 31.705 29.700 0.154 0.000 1.246 99 E HN 0.672 nan 8.360 nan 0.000 0.427 100 D N 2.506 122.995 120.400 0.149 0.000 2.149 100 D HA 0.056 4.697 4.640 0.001 0.000 0.206 100 D C 0.660 176.968 176.300 0.014 0.000 0.967 100 D CA 0.560 54.608 54.000 0.080 0.000 0.848 100 D CB 0.441 41.299 40.800 0.097 0.000 0.998 100 D HN 0.340 nan 8.370 nan 0.000 0.474 101 I N -0.650 119.940 120.570 0.032 0.000 2.827 101 I HA 0.411 4.582 4.170 0.001 0.000 0.298 101 I C -1.672 174.461 176.117 0.026 0.000 1.235 101 I CA -1.119 60.190 61.300 0.014 0.000 1.021 101 I CB 2.461 40.459 38.000 -0.002 0.000 1.259 101 I HN -0.183 nan 8.210 nan 0.000 0.427 102 I N 6.435 127.018 120.570 0.021 0.000 2.498 102 I HA 0.403 4.574 4.170 0.001 0.000 0.290 102 I C -0.506 175.617 176.117 0.010 0.000 1.032 102 I CA -0.295 61.021 61.300 0.026 0.000 1.073 102 I CB 1.796 39.818 38.000 0.037 0.000 1.251 102 I HN 0.595 nan 8.210 nan 0.000 0.426 103 D N 2.198 122.601 120.400 0.006 0.000 3.054 103 D HA -0.036 4.605 4.640 0.001 0.000 0.209 103 D C 1.843 178.147 176.300 0.006 0.000 1.527 103 D CA 1.200 55.199 54.000 -0.002 0.000 1.427 103 D CB 0.003 40.793 40.800 -0.017 0.000 1.059 103 D HN 0.420 nan 8.370 nan 0.000 0.243 104 S N -0.467 115.237 115.700 0.007 0.000 2.402 104 S HA 0.157 4.628 4.470 0.001 0.000 0.229 104 S C 1.889 176.501 174.600 0.019 0.000 1.021 104 S CA 1.855 60.063 58.200 0.013 0.000 0.974 104 S CB -0.297 62.910 63.200 0.012 0.000 0.800 104 S HN 0.792 nan 8.310 nan 0.000 0.484 105 G N 1.015 109.829 108.800 0.024 0.000 2.184 105 G HA2 -0.283 3.677 3.960 0.001 0.000 0.264 105 G HA3 -0.283 3.677 3.960 0.001 0.000 0.264 105 G C 0.679 175.603 174.900 0.040 0.000 0.975 105 G CA 0.593 45.712 45.100 0.033 0.000 0.642 105 G HN 0.533 nan 8.290 nan 0.000 0.536 106 L N -0.144 121.099 121.223 0.034 0.000 1.994 106 L HA -0.065 4.276 4.340 0.001 0.000 0.208 106 L C 3.094 180.001 176.870 0.061 0.000 1.071 106 L CA 2.256 57.120 54.840 0.040 0.000 0.745 106 L CB -0.854 41.218 42.059 0.023 0.000 0.892 106 L HN 0.312 nan 8.230 nan 0.000 0.431 107 T N -0.028 114.554 114.554 0.048 0.000 2.777 107 T HA -0.166 4.184 4.350 0.001 0.000 0.266 107 T C 1.786 176.552 174.700 0.109 0.000 1.040 107 T CA 1.185 63.326 62.100 0.067 0.000 1.141 107 T CB -0.193 68.693 68.868 0.030 0.000 0.868 107 T HN 0.087 nan 8.240 nan 0.000 0.444 108 L N 1.101 122.371 121.223 0.080 0.000 2.046 108 L HA 0.029 4.369 4.340 0.001 0.000 0.208 108 L C 2.585 179.492 176.870 0.061 0.000 1.077 108 L CA 1.716 56.602 54.840 0.076 0.000 0.747 108 L CB -1.095 41.008 42.059 0.075 0.000 0.896 108 L HN 0.171 nan 8.230 nan 0.000 0.432 109 S N -1.743 113.998 115.700 0.067 0.000 2.368 109 S HA -0.291 4.179 4.470 0.001 0.000 0.225 109 S C 2.132 176.760 174.600 0.047 0.000 1.030 109 S CA 1.399 59.630 58.200 0.053 0.000 0.999 109 S CB -0.664 62.571 63.200 0.057 0.000 0.844 109 S HN 0.638 nan 8.310 nan 0.000 0.459 110 Y N 1.761 122.036 120.300 -0.042 0.000 2.165 110 Y HA -0.088 4.463 4.550 0.001 0.000 0.286 110 Y C 1.854 177.670 175.900 -0.139 0.000 1.155 110 Y CA 1.848 59.908 58.100 -0.066 0.000 1.164 110 Y CB -0.364 38.069 38.460 -0.046 0.000 0.978 110 Y HN 0.269 nan 8.280 nan 0.000 0.513 111 L N -1.457 119.664 121.223 -0.170 0.000 2.072 111 L HA -0.172 4.168 4.340 0.001 0.000 0.205 111 L C 2.373 178.869 176.870 -0.623 0.000 1.079 111 L CA 0.851 55.404 54.840 -0.477 0.000 0.752 111 L CB -0.714 41.197 42.059 -0.247 0.000 0.906 111 L HN 0.084 nan 8.230 nan 0.000 0.436 112 V N -0.055 119.729 119.914 -0.216 0.000 2.287 112 V HA -0.315 3.806 4.120 0.001 0.000 0.248 112 V C 1.930 177.971 176.094 -0.088 0.000 1.053 112 V CA 2.024 64.295 62.300 -0.047 0.000 1.027 112 V CB -0.468 31.379 31.823 0.041 0.000 0.646 112 V HN 0.451 nan 8.190 nan 0.000 0.447 113 D N -0.647 119.669 120.400 -0.139 0.000 2.289 113 D HA -0.038 4.603 4.640 0.001 0.000 0.207 113 D C 1.875 178.089 176.300 -0.144 0.000 0.966 113 D CA 0.467 54.410 54.000 -0.094 0.000 0.868 113 D CB 0.030 40.790 40.800 -0.066 0.000 0.943 113 D HN 0.349 nan 8.370 nan 0.000 0.514 114 L N 0.215 121.220 121.223 -0.363 0.000 2.017 114 L HA -0.149 4.192 4.340 0.001 0.000 0.208 114 L C 1.803 178.611 176.870 -0.104 0.000 1.073 114 L CA 1.591 56.225 54.840 -0.343 0.000 0.745 114 L CB -0.644 41.021 42.059 -0.656 0.000 0.894 114 L HN -0.155 nan 8.230 nan 0.000 0.432 115 F N 0.284 120.219 119.950 -0.024 0.000 2.171 115 F HA -0.134 4.393 4.527 0.000 0.000 0.300 115 F C 2.366 178.157 175.800 -0.014 0.000 1.090 115 F CA 1.169 59.161 58.000 -0.014 0.000 1.293 115 F CB -1.070 37.923 39.000 -0.012 0.000 1.013 115 F HN 0.116 nan 8.300 nan 0.000 0.486 116 K N -0.883 119.609 120.400 0.153 0.000 2.057 116 K HA -0.224 4.096 4.320 0.001 0.000 0.206 116 K C 2.046 178.688 176.600 0.070 0.000 1.050 116 K CA 1.556 57.897 56.287 0.091 0.000 0.935 116 K CB -0.728 31.815 32.500 0.071 0.000 0.715 116 K HN 0.244 nan 8.250 nan 0.000 0.439 117 Y N 2.263 122.559 120.300 -0.007 0.000 2.165 117 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 117 Y C 1.539 177.447 175.900 0.014 0.000 1.155 117 Y CA 1.529 59.622 58.100 -0.013 0.000 1.164 117 Y CB -0.091 38.340 38.460 -0.048 0.000 0.978 117 Y HN -0.112 nan 8.280 nan 0.000 0.513 118 R N 0.949 121.328 120.500 -0.202 0.000 2.328 118 R HA -0.001 4.340 4.340 0.001 0.000 0.200 118 R C 0.167 176.381 176.300 -0.144 0.000 0.983 118 R CA 0.723 56.692 56.100 -0.218 0.000 1.062 118 R CB -0.236 30.076 30.300 0.021 0.000 0.956 118 R HN 0.271 nan 8.270 nan 0.000 0.479 119 K N -0.843 119.489 120.400 -0.114 0.000 3.218 119 K HA -0.163 4.157 4.320 0.001 0.000 0.276 119 K C -0.357 176.225 176.600 -0.030 0.000 1.173 119 K CA 0.290 56.534 56.287 -0.071 0.000 0.812 119 K CB -1.739 30.703 32.500 -0.097 0.000 1.275 119 K HN 0.364 nan 8.250 nan 0.000 0.504 120 A N 1.232 124.055 122.820 0.005 0.000 2.520 120 A HA -0.012 4.309 4.320 0.001 0.000 0.235 120 A C 1.418 179.008 177.584 0.010 0.000 1.065 120 A CA 0.724 52.765 52.037 0.008 0.000 0.764 120 A CB 0.407 19.435 19.000 0.047 0.000 1.002 120 A HN 0.412 nan 8.150 nan 0.000 0.502 121 K N 0.299 120.702 120.400 0.005 0.000 2.097 121 K HA -0.060 4.260 4.320 0.001 0.000 0.205 121 K C 0.414 177.031 176.600 0.029 0.000 1.050 121 K CA 1.543 57.838 56.287 0.013 0.000 0.938 121 K CB -0.105 32.403 32.500 0.012 0.000 0.718 121 K HN 0.960 nan 8.250 nan 0.000 0.442 122 S N -1.464 114.263 115.700 0.045 0.000 2.547 122 S HA 0.467 4.937 4.470 0.001 0.000 0.270 122 S C -1.150 173.500 174.600 0.084 0.000 1.150 122 S CA -1.160 57.078 58.200 0.063 0.000 0.850 122 S CB 2.298 65.541 63.200 0.072 0.000 1.118 122 S HN -0.147 nan 8.310 nan 0.000 0.461 123 V N 1.865 121.838 119.914 0.099 0.000 2.569 123 V HA 0.611 4.731 4.120 0.001 0.000 0.301 123 V C -0.502 175.671 176.094 0.132 0.000 1.044 123 V CA -0.530 61.844 62.300 0.124 0.000 0.874 123 V CB 1.566 33.487 31.823 0.164 0.000 1.002 123 V HN 0.946 nan 8.190 nan 0.000 0.424 124 K N 4.230 124.730 120.400 0.166 0.000 2.400 124 K HA 0.803 5.123 4.320 0.001 0.000 0.246 124 K C -1.448 175.269 176.600 0.195 0.000 0.995 124 K CA -0.924 55.473 56.287 0.184 0.000 0.840 124 K CB 3.083 35.757 32.500 0.290 0.000 1.293 124 K HN 0.473 nan 8.250 nan 0.000 0.445 125 I N 1.287 121.975 120.570 0.197 0.000 2.533 125 I HA 0.269 4.439 4.170 0.001 0.000 0.290 125 I C -1.150 175.140 176.117 0.288 0.000 1.056 125 I CA -1.063 60.358 61.300 0.201 0.000 1.057 125 I CB 2.194 40.280 38.000 0.144 0.000 1.240 125 I HN 0.184 nan 8.210 nan 0.000 0.423 126 V N 5.677 125.772 119.914 0.301 0.000 2.409 126 V HA 0.626 4.747 4.120 0.001 0.000 0.291 126 V C -0.635 175.674 176.094 0.358 0.000 1.020 126 V CA 0.107 62.624 62.300 0.363 0.000 0.848 126 V CB 1.918 33.919 31.823 0.297 0.000 0.990 126 V HN 0.819 nan 8.190 nan 0.000 0.430 127 T N 5.767 120.491 114.554 0.284 0.000 2.861 127 T HA 0.388 4.738 4.350 0.001 0.000 0.287 127 T C 0.467 175.116 174.700 -0.086 0.000 1.003 127 T CA -0.324 61.868 62.100 0.153 0.000 0.977 127 T CB 1.563 70.485 68.868 0.091 0.000 0.996 127 T HN 0.690 nan 8.240 nan 0.000 0.448 128 L N 5.260 126.156 121.223 -0.545 0.000 2.017 128 L HA 0.384 4.724 4.340 0.001 0.000 0.208 128 L C 0.124 176.899 176.870 -0.160 0.000 1.073 128 L CA 1.838 56.215 54.840 -0.771 0.000 0.745 128 L CB -0.296 41.194 42.059 -0.948 0.000 0.894 128 L HN 0.604 nan 8.230 nan 0.000 0.432 129 L N -0.444 120.728 121.223 -0.083 0.000 2.342 129 L HA 0.460 4.800 4.340 0.001 0.000 0.271 129 L C -1.189 175.688 176.870 0.011 0.000 1.008 129 L CA -0.807 54.041 54.840 0.012 0.000 0.818 129 L CB 1.717 43.776 42.059 0.001 0.000 1.296 129 L HN -0.059 nan 8.230 nan 0.000 0.427 130 D N 1.092 121.506 120.400 0.023 0.000 2.738 130 D HA 0.351 4.992 4.640 0.001 0.000 0.237 130 D C -1.102 175.198 176.300 -0.001 0.000 1.123 130 D CA -0.548 53.459 54.000 0.012 0.000 0.856 130 D CB 1.989 42.799 40.800 0.016 0.000 1.552 130 D HN 0.328 nan 8.370 nan 0.000 0.480 131 K N 4.167 124.561 120.400 -0.010 0.000 2.606 131 K HA 0.267 4.587 4.320 0.001 0.000 0.196 131 K C -1.926 174.663 176.600 -0.018 0.000 1.048 131 K CA -1.420 54.851 56.287 -0.026 0.000 1.017 131 K CB 1.938 34.418 32.500 -0.033 0.000 1.413 131 K HN 0.254 nan 8.250 nan 0.000 0.568 132 P HA -0.119 nan 4.420 nan 0.000 0.233 132 P C 0.969 178.264 177.300 -0.008 0.000 1.167 132 P CA 1.001 64.096 63.100 -0.008 0.000 0.770 132 P CB 0.084 31.779 31.700 -0.007 0.000 0.837 133 T N -4.668 109.876 114.554 -0.016 0.000 3.129 133 T HA 0.155 4.505 4.350 0.001 0.000 0.251 133 T C 1.857 176.560 174.700 0.006 0.000 1.117 133 T CA 0.659 62.755 62.100 -0.007 0.000 1.034 133 T CB -0.920 67.939 68.868 -0.014 0.000 0.968 133 T HN 0.050 nan 8.240 nan 0.000 0.526 134 G N 1.151 109.952 108.800 0.003 0.000 2.985 134 G HA2 0.103 4.064 3.960 0.001 0.000 0.209 134 G HA3 0.103 4.064 3.960 0.001 0.000 0.209 134 G C 0.739 175.647 174.900 0.013 0.000 1.165 134 G CA -0.629 44.478 45.100 0.013 0.000 0.776 134 G HN 0.262 nan 8.290 nan 0.000 0.541 135 R N 0.547 121.054 120.500 0.011 0.000 2.640 135 R HA 0.160 4.501 4.340 0.001 0.000 0.270 135 R C 0.555 176.865 176.300 0.016 0.000 1.024 135 R CA 0.338 56.446 56.100 0.014 0.000 1.085 135 R CB 0.594 30.901 30.300 0.013 0.000 0.963 135 R HN 0.211 nan 8.270 nan 0.000 0.426 136 K N 0.350 120.761 120.400 0.017 0.000 2.402 136 K HA 0.180 4.500 4.320 0.001 0.000 0.204 136 K C 0.029 176.640 176.600 0.020 0.000 1.056 136 K CA -0.016 56.282 56.287 0.018 0.000 1.069 136 K CB 1.085 33.596 32.500 0.018 0.000 0.888 136 K HN 0.235 nan 8.250 nan 0.000 0.546 137 V N 0.752 120.678 119.914 0.021 0.000 3.087 137 V HA 0.198 4.319 4.120 0.001 0.000 0.306 137 V C -1.926 174.180 176.094 0.020 0.000 1.187 137 V CA -0.997 61.317 62.300 0.023 0.000 0.999 137 V CB 2.251 34.092 31.823 0.030 0.000 1.049 137 V HN 0.062 nan 8.190 nan 0.000 0.431 138 D N 4.067 124.478 120.400 0.018 0.000 2.346 138 D HA 0.433 5.074 4.640 0.001 0.000 0.260 138 D C -0.878 175.433 176.300 0.018 0.000 1.252 138 D CA 0.486 54.495 54.000 0.015 0.000 0.895 138 D CB 0.746 41.554 40.800 0.013 0.000 1.097 138 D HN 0.511 nan 8.370 nan 0.000 0.489 139 L N 4.405 125.639 121.223 0.018 0.000 2.676 139 L HA 0.322 4.662 4.340 0.001 0.000 0.262 139 L C -1.538 175.342 176.870 0.017 0.000 0.965 139 L CA -0.574 54.279 54.840 0.022 0.000 0.920 139 L CB 1.334 43.412 42.059 0.031 0.000 1.260 139 L HN 0.159 nan 8.230 nan 0.000 0.422 140 K N 3.872 124.277 120.400 0.010 0.000 2.234 140 K HA 0.725 5.045 4.320 0.001 0.000 0.277 140 K C -0.136 176.465 176.600 0.001 0.000 1.038 140 K CA -0.347 55.940 56.287 0.000 0.000 0.888 140 K CB 1.831 34.323 32.500 -0.013 0.000 1.091 140 K HN 0.683 nan 8.250 nan 0.000 0.467 141 A N 3.031 125.857 122.820 0.010 0.000 2.425 141 A HA 0.106 4.426 4.320 0.001 0.000 0.249 141 A C 0.379 177.943 177.584 -0.034 0.000 1.084 141 A CA -0.245 51.806 52.037 0.024 0.000 0.781 141 A CB 0.127 19.161 19.000 0.057 0.000 1.019 141 A HN 0.717 nan 8.150 nan 0.000 0.490 142 D N -0.406 119.945 120.400 -0.081 0.000 2.183 142 D HA 0.058 4.698 4.640 0.001 0.000 0.203 142 D C -0.635 175.367 176.300 -0.497 0.000 0.969 142 D CA 1.787 55.586 54.000 -0.337 0.000 0.842 142 D CB -0.052 40.478 40.800 -0.450 0.000 0.957 142 D HN 0.621 nan 8.370 nan 0.000 0.484 143 Y N -0.793 119.546 120.300 0.065 0.000 2.457 143 Y HA 0.566 5.116 4.550 0.000 0.000 0.343 143 Y C -0.671 175.266 175.900 0.062 0.000 0.994 143 Y CA -1.225 56.913 58.100 0.063 0.000 1.031 143 Y CB 1.974 40.490 38.460 0.094 0.000 1.246 143 Y HN -0.396 nan 8.280 nan 0.000 0.449 144 V N 1.605 121.616 119.914 0.162 0.000 2.733 144 V HA 0.466 4.586 4.120 0.001 0.000 0.306 144 V C 0.480 176.551 176.094 -0.037 0.000 1.084 144 V CA -0.402 61.935 62.300 0.062 0.000 0.905 144 V CB 1.856 33.690 31.823 0.019 0.000 1.010 144 V HN 1.049 nan 8.190 nan 0.000 0.424 145 G N 3.311 112.049 108.800 -0.104 0.000 2.425 145 G HA2 0.100 4.061 3.960 0.001 0.000 0.213 145 G HA3 0.100 4.061 3.960 0.001 0.000 0.213 145 G C -0.010 174.415 174.900 -0.791 0.000 1.201 145 G CA 0.926 45.790 45.100 -0.393 0.000 0.799 145 G HN 0.446 nan 8.290 nan 0.000 0.534 146 F N -0.516 119.408 119.950 -0.044 0.000 2.591 146 F HA 0.439 4.967 4.527 0.001 0.000 0.309 146 F C -0.364 175.413 175.800 -0.039 0.000 1.098 146 F CA -0.881 57.096 58.000 -0.038 0.000 0.937 146 F CB 2.039 41.008 39.000 -0.051 0.000 1.250 146 F HN -0.262 nan 8.300 nan 0.000 0.447 147 T N 2.742 117.379 114.554 0.137 0.000 2.817 147 T HA 0.411 4.761 4.350 0.001 0.000 0.293 147 T C -0.620 174.114 174.700 0.056 0.000 0.964 147 T CA -0.382 61.757 62.100 0.065 0.000 1.085 147 T CB 1.382 70.265 68.868 0.024 0.000 0.921 147 T HN 0.484 nan 8.240 nan 0.000 0.502 148 V N 6.841 126.765 119.914 0.017 0.000 2.472 148 V HA 0.629 4.749 4.120 0.001 0.000 0.290 148 V C -1.974 174.088 176.094 -0.053 0.000 1.037 148 V CA -1.957 60.338 62.300 -0.009 0.000 0.908 148 V CB 1.363 33.176 31.823 -0.016 0.000 0.985 148 V HN 0.745 nan 8.190 nan 0.000 0.454 149 P HA 0.298 nan 4.420 nan 0.000 0.328 149 P C -0.598 176.647 177.300 -0.092 0.000 1.305 149 P CA -0.444 62.589 63.100 -0.112 0.000 0.745 149 P CB 0.568 32.240 31.700 -0.046 0.000 1.462 150 H N 0.802 119.878 119.070 0.010 0.000 3.356 150 H HA 0.272 4.829 4.556 0.001 0.000 0.260 150 H C 0.144 175.488 175.328 0.026 0.000 1.570 150 H CA 0.707 56.762 56.048 0.013 0.000 1.547 150 H CB -0.694 29.080 29.762 0.020 0.000 1.774 150 H HN 0.279 nan 8.280 nan 0.000 0.542 151 E N 1.374 121.649 120.200 0.125 0.000 2.356 151 E HA 0.115 4.465 4.350 0.001 0.000 0.275 151 E C -0.935 175.715 176.600 0.083 0.000 0.904 151 E CA -0.955 55.511 56.400 0.111 0.000 0.757 151 E CB 2.267 32.014 29.700 0.078 0.000 1.232 151 E HN 0.299 nan 8.360 nan 0.000 0.442 152 F N 3.431 123.346 119.950 -0.058 0.000 2.404 152 F HA 0.191 4.718 4.527 0.001 0.000 0.359 152 F C 0.198 175.924 175.800 -0.123 0.000 1.134 152 F CA -0.615 57.275 58.000 -0.183 0.000 1.160 152 F CB 0.321 39.028 39.000 -0.489 0.000 1.186 152 F HN 0.128 nan 8.300 nan 0.000 0.526 153 V N 5.750 125.696 119.914 0.055 0.000 2.532 153 V HA 0.836 4.957 4.120 0.001 0.000 0.295 153 V C -0.529 175.644 176.094 0.131 0.000 1.041 153 V CA -0.572 61.782 62.300 0.090 0.000 0.926 153 V CB 1.027 32.859 31.823 0.015 0.000 0.992 153 V HN 0.618 nan 8.190 nan 0.000 0.457 154 V N 0.206 120.195 119.914 0.125 0.000 3.160 154 V HA 1.125 5.245 4.120 0.001 0.000 0.310 154 V C 0.201 176.354 176.094 0.098 0.000 1.181 154 V CA -0.250 62.130 62.300 0.135 0.000 1.047 154 V CB 1.042 32.936 31.823 0.119 0.000 1.068 154 V HN 2.627 nan 8.190 nan 0.000 0.441 155 G N -0.281 108.594 108.800 0.124 0.000 2.650 155 G HA2 0.269 4.230 3.960 0.001 0.000 0.686 155 G HA3 0.269 4.230 3.960 0.001 0.000 0.686 155 G C -0.642 174.353 174.900 0.159 0.000 1.205 155 G CA 0.197 45.343 45.100 0.077 0.000 0.781 155 G HN 2.494 nan 8.290 nan 0.000 0.648 156 Y N -0.245 120.043 120.300 -0.019 0.000 3.234 156 Y HA -0.057 4.493 4.550 0.001 0.000 0.207 156 Y C 2.012 177.943 175.900 0.052 0.000 1.316 156 Y CA 3.357 61.469 58.100 0.020 0.000 1.309 156 Y CB -1.021 37.453 38.460 0.023 0.000 1.408 156 Y HN 2.828 nan 8.280 nan 0.000 0.544 157 G N -0.933 107.870 108.800 0.004 0.000 2.279 157 G HA2 -0.288 3.672 3.960 0.001 0.000 0.223 157 G HA3 -0.288 3.672 3.960 0.001 0.000 0.223 157 G C 0.107 175.045 174.900 0.065 0.000 1.015 157 G CA -0.174 44.933 45.100 0.013 0.000 0.621 157 G HN 0.508 nan 8.290 nan 0.000 0.506 158 L N 2.970 124.251 121.223 0.096 0.000 2.367 158 L HA 0.512 4.853 4.340 0.001 0.000 0.275 158 L C 0.388 177.359 176.870 0.168 0.000 1.129 158 L CA -0.360 54.545 54.840 0.108 0.000 0.839 158 L CB 0.807 42.921 42.059 0.092 0.000 1.133 158 L HN 0.484 nan 8.230 nan 0.000 0.453 159 D N 1.744 122.255 120.400 0.185 0.000 2.392 159 D HA 0.229 4.870 4.640 0.001 0.000 0.246 159 D C -1.329 175.218 176.300 0.411 0.000 1.013 159 D CA -0.500 53.664 54.000 0.273 0.000 0.993 159 D CB 2.161 43.060 40.800 0.165 0.000 1.219 159 D HN 0.356 nan 8.370 nan 0.000 0.538 160 Y N 0.499 121.036 120.300 0.396 0.000 2.349 160 Y HA 0.289 4.839 4.550 0.001 0.000 0.324 160 Y C -0.549 175.535 175.900 0.307 0.000 1.005 160 Y CA -0.980 57.356 58.100 0.393 0.000 1.240 160 Y CB 0.775 39.498 38.460 0.438 0.000 1.117 160 Y HN 0.420 nan 8.280 nan 0.000 0.463 161 K N 4.505 124.733 120.400 -0.287 0.000 3.071 161 K HA -0.234 4.086 4.320 0.001 0.000 0.265 161 K C 0.256 176.889 176.600 0.055 0.000 1.060 161 K CA 1.469 57.633 56.287 -0.206 0.000 0.767 161 K CB -1.273 30.964 32.500 -0.439 0.000 1.241 161 K HN 0.896 nan 8.250 nan 0.000 0.486 162 E N -2.982 117.241 120.200 0.038 0.000 4.028 162 E HA -0.202 4.148 4.350 0.001 0.000 0.343 162 E C -0.064 176.582 176.600 0.078 0.000 0.700 162 E CA 1.390 57.812 56.400 0.038 0.000 1.288 162 E CB -0.758 28.912 29.700 -0.050 0.000 1.677 162 E HN 0.606 nan 8.360 nan 0.000 0.424 163 Q N -0.670 119.176 119.800 0.076 0.000 2.212 163 Q HA 0.437 4.777 4.340 0.001 0.000 0.238 163 Q C 0.670 176.666 176.000 -0.008 0.000 0.955 163 Q CA -0.446 55.299 55.803 -0.097 0.000 0.906 163 Q CB 0.277 28.776 28.738 -0.399 0.000 1.215 163 Q HN 0.210 nan 8.270 nan 0.000 0.478 164 Y N -1.878 118.505 120.300 0.138 0.000 4.936 164 Y HA -0.298 4.253 4.550 0.001 0.000 0.260 164 Y C 1.316 177.245 175.900 0.047 0.000 0.928 164 Y CA 0.969 59.126 58.100 0.095 0.000 1.869 164 Y CB -1.544 36.996 38.460 0.133 0.000 1.344 164 Y HN 0.574 nan 8.280 nan 0.000 0.521 165 R N 1.180 121.761 120.500 0.134 0.000 2.152 165 R HA -0.105 4.235 4.340 0.001 0.000 0.232 165 R C 1.583 177.897 176.300 0.023 0.000 1.117 165 R CA 1.451 57.597 56.100 0.076 0.000 0.981 165 R CB -0.326 29.996 30.300 0.037 0.000 0.870 165 R HN 0.674 nan 8.270 nan 0.000 0.451 166 N N 1.051 119.760 118.700 0.014 0.000 2.398 166 N HA -0.033 4.707 4.740 0.001 0.000 0.188 166 N C 0.239 175.735 175.510 -0.022 0.000 1.122 166 N CA 0.131 53.172 53.050 -0.016 0.000 0.866 166 N CB 0.014 38.488 38.487 -0.023 0.000 0.970 166 N HN 0.131 nan 8.380 nan 0.000 0.462 167 L N 1.878 123.076 121.223 -0.041 0.000 2.490 167 L HA 0.104 4.444 4.340 0.001 0.000 0.274 167 L C -1.125 175.666 176.870 -0.131 0.000 1.201 167 L CA -1.002 53.710 54.840 -0.213 0.000 0.869 167 L CB 0.435 42.208 42.059 -0.478 0.000 1.123 167 L HN -0.033 nan 8.230 nan 0.000 0.484 168 P HA 0.014 nan 4.420 nan 0.000 0.255 168 P C -1.057 176.362 177.300 0.200 0.000 1.301 168 P CA 0.511 63.705 63.100 0.158 0.000 0.817 168 P CB -0.060 31.742 31.700 0.170 0.000 1.259 169 Y N -3.802 116.585 120.300 0.144 0.000 2.689 169 Y HA 0.611 5.161 4.550 0.001 0.000 0.333 169 Y C -1.021 174.894 175.900 0.025 0.000 1.190 169 Y CA -2.046 56.056 58.100 0.004 0.000 1.063 169 Y CB 0.389 38.838 38.460 -0.019 0.000 1.294 169 Y HN -0.421 nan 8.280 nan 0.000 0.466 170 V N 2.044 122.074 119.914 0.193 0.000 2.350 170 V HA 0.741 4.861 4.120 0.001 0.000 0.276 170 V C 0.372 176.608 176.094 0.237 0.000 1.028 170 V CA 0.063 62.439 62.300 0.127 0.000 0.860 170 V CB 0.580 32.386 31.823 -0.027 0.000 0.990 170 V HN 1.068 nan 8.190 nan 0.000 0.453 171 G N 3.271 112.218 108.800 0.245 0.000 2.454 171 G HA2 0.602 4.562 3.960 0.001 0.000 0.329 171 G HA3 0.602 4.562 3.960 0.001 0.000 0.329 171 G C -0.985 173.979 174.900 0.106 0.000 1.177 171 G CA -0.626 44.611 45.100 0.229 0.000 0.951 171 G HN 0.490 nan 8.290 nan 0.000 0.485 172 V N 1.848 121.807 119.914 0.075 0.000 2.385 172 V HA 0.204 4.324 4.120 0.001 0.000 0.269 172 V C 0.217 176.333 176.094 0.037 0.000 1.043 172 V CA -0.592 61.749 62.300 0.069 0.000 0.906 172 V CB 0.905 32.763 31.823 0.058 0.000 0.995 172 V HN 0.602 nan 8.190 nan 0.000 0.467 173 L N 6.438 127.674 121.223 0.021 0.000 2.380 173 L HA 0.302 4.643 4.340 0.001 0.000 0.273 173 L C 0.608 177.468 176.870 -0.017 0.000 1.138 173 L CA 0.224 55.006 54.840 -0.097 0.000 0.832 173 L CB 0.434 42.330 42.059 -0.271 0.000 1.124 173 L HN 0.541 nan 8.230 nan 0.000 0.454 174 K N 6.553 126.898 120.400 -0.092 0.000 2.451 174 K HA 0.034 4.354 4.320 0.001 0.000 0.280 174 K C -1.657 174.746 176.600 -0.328 0.000 1.020 174 K CA -0.908 55.301 56.287 -0.131 0.000 1.008 174 K CB 0.238 32.665 32.500 -0.122 0.000 0.917 174 K HN 0.472 nan 8.250 nan 0.000 0.478 175 P HA -0.250 nan 4.420 nan 0.000 0.217 175 P C 1.069 177.876 177.300 -0.821 0.000 1.148 175 P CA 1.390 63.950 63.100 -0.901 0.000 0.828 175 P CB 0.155 31.601 31.700 -0.423 0.000 0.783 176 S N -1.355 114.081 115.700 -0.440 0.000 2.383 176 S HA -0.139 4.332 4.470 0.001 0.000 0.229 176 S C 1.987 176.402 174.600 -0.308 0.000 1.030 176 S CA 1.461 59.477 58.200 -0.307 0.000 1.002 176 S CB -1.778 61.314 63.200 -0.180 0.000 0.829 176 S HN -0.025 nan 8.310 nan 0.000 0.467 177 V N 1.658 121.368 119.914 -0.339 0.000 2.295 177 V HA -0.151 3.969 4.120 0.001 0.000 0.246 177 V C 2.371 178.272 176.094 -0.321 0.000 1.049 177 V CA 2.004 64.154 62.300 -0.249 0.000 1.024 177 V CB -1.043 30.652 31.823 -0.213 0.000 0.648 177 V HN 0.873 nan 8.190 nan 0.000 0.447 178 Y N -1.517 118.448 120.300 -0.558 0.000 2.458 178 Y HA 0.608 5.158 4.550 0.001 0.000 0.256 178 Y C 0.807 176.591 175.900 -0.193 0.000 1.159 178 Y CA -0.200 57.570 58.100 -0.551 0.000 1.261 178 Y CB -0.260 37.574 38.460 -1.044 0.000 1.119 178 Y HN 0.132 nan 8.280 nan 0.000 0.524 179 S N 0.000 115.446 115.700 -0.424 0.000 2.498 179 S HA 0.000 4.470 4.470 0.001 0.000 0.327 179 S CA 0.000 58.040 58.200 -0.266 0.000 1.107 179 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517