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 1eu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEVDNNSLLR NIYSTIVYEY SDIVIDFKTS HNLVTKKLDV RDARDFFINS DATA SEQUENCE EMDEYAANDF KTGDKIAVFS VPFDWNYLSK GKVTAYTYGG ITPYQKTSIP DATA SEQUENCE KNIPVNLWIN GKQISVPYNE ISTNKTTVTA QEIDLKVRKF LIAQHQLYSS DATA SEQUENCE GSSYKSGRLV FHTNDNSDKY SFDLFYVGYR DKESIFKVYK DNKSFNIDKI DATA SEQUENCE GHLDIEIDS 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.887 176.870 0.029 0.000 1.165 1 L CA 0.000 54.848 54.840 0.013 0.000 0.813 1 L CB 0.000 42.065 42.059 0.011 0.000 0.961 2 E N 0.503 120.719 120.200 0.027 0.000 2.065 2 E HA -0.212 4.140 4.350 0.003 0.000 0.201 2 E C 1.639 178.284 176.600 0.076 0.000 1.016 2 E CA 1.882 58.310 56.400 0.046 0.000 0.818 2 E CB -0.006 29.706 29.700 0.019 0.000 0.749 2 E HN 0.467 nan 8.360 nan 0.000 0.453 3 V N 1.729 121.674 119.914 0.051 0.000 2.332 3 V HA -0.278 3.844 4.120 0.003 0.000 0.248 3 V C 1.496 177.625 176.094 0.059 0.000 1.055 3 V CA 2.320 64.653 62.300 0.054 0.000 1.038 3 V CB -0.581 31.262 31.823 0.033 0.000 0.651 3 V HN 0.223 nan 8.190 nan 0.000 0.450 4 D N -0.002 120.425 120.400 0.044 0.000 2.144 4 D HA -0.126 4.516 4.640 0.003 0.000 0.200 4 D C 2.053 178.375 176.300 0.037 0.000 0.978 4 D CA 0.975 54.994 54.000 0.032 0.000 0.833 4 D CB -0.314 40.496 40.800 0.018 0.000 0.961 4 D HN 0.330 nan 8.370 nan 0.000 0.470 5 N N 0.476 119.214 118.700 0.063 0.000 2.223 5 N HA -0.089 4.654 4.740 0.003 0.000 0.185 5 N C 1.346 176.909 175.510 0.088 0.000 1.016 5 N CA 0.584 53.682 53.050 0.079 0.000 0.863 5 N CB -0.233 38.351 38.487 0.161 0.000 0.983 5 N HN 0.160 nan 8.380 nan 0.000 0.429 6 N N 0.467 119.263 118.700 0.159 0.000 2.106 6 N HA -0.026 4.717 4.740 0.003 0.000 0.188 6 N C 1.702 177.269 175.510 0.094 0.000 1.029 6 N CA 0.835 54.006 53.050 0.201 0.000 0.848 6 N CB -0.451 38.179 38.487 0.239 0.000 1.007 6 N HN 0.091 nan 8.380 nan 0.000 0.423 7 S N 1.290 117.030 115.700 0.067 0.000 2.368 7 S HA -0.101 4.371 4.470 0.003 0.000 0.225 7 S C 1.928 176.530 174.600 0.003 0.000 1.030 7 S CA 0.602 58.828 58.200 0.042 0.000 0.999 7 S CB -0.353 62.868 63.200 0.034 0.000 0.844 7 S HN 0.243 nan 8.310 nan 0.000 0.459 8 L N 1.922 123.129 121.223 -0.026 0.000 1.970 8 L HA -0.041 4.301 4.340 0.003 0.000 0.212 8 L C 2.001 178.798 176.870 -0.122 0.000 1.071 8 L CA 1.783 56.585 54.840 -0.065 0.000 0.751 8 L CB -0.738 41.277 42.059 -0.073 0.000 0.889 8 L HN 0.272 nan 8.230 nan 0.000 0.432 9 L N -0.700 120.375 121.223 -0.247 0.000 2.131 9 L HA -0.176 4.166 4.340 0.003 0.000 0.210 9 L C 2.805 179.486 176.870 -0.316 0.000 1.092 9 L CA 1.402 55.958 54.840 -0.473 0.000 0.759 9 L CB -0.544 40.782 42.059 -1.221 0.000 0.903 9 L HN 0.360 nan 8.230 nan 0.000 0.435 10 R N 0.619 121.042 120.500 -0.128 0.000 2.081 10 R HA -0.173 4.169 4.340 0.003 0.000 0.235 10 R C 1.946 178.323 176.300 0.129 0.000 1.131 10 R CA 2.067 58.255 56.100 0.147 0.000 0.960 10 R CB -0.187 30.217 30.300 0.173 0.000 0.856 10 R HN 0.476 nan 8.270 nan 0.000 0.436 11 N N -0.010 118.727 118.700 0.060 0.000 2.171 11 N HA -0.100 4.642 4.740 0.003 0.000 0.184 11 N C 1.769 177.317 175.510 0.063 0.000 1.021 11 N CA 0.999 54.085 53.050 0.060 0.000 0.854 11 N CB 0.025 38.530 38.487 0.030 0.000 0.994 11 N HN 0.131 nan 8.380 nan 0.000 0.426 12 I N 0.482 121.055 120.570 0.005 0.000 2.163 12 I HA -0.273 3.899 4.170 0.003 0.000 0.243 12 I C 1.140 177.275 176.117 0.030 0.000 1.085 12 I CA 1.652 62.911 61.300 -0.067 0.000 1.347 12 I CB -0.910 36.947 38.000 -0.238 0.000 1.044 12 I HN 0.245 nan 8.210 nan 0.000 0.408 13 Y N 0.966 121.380 120.300 0.191 0.000 2.477 13 Y HA -0.032 4.519 4.550 0.000 0.000 0.303 13 Y C 2.407 178.436 175.900 0.214 0.000 1.202 13 Y CA 0.425 58.691 58.100 0.276 0.000 1.282 13 Y CB -0.198 38.436 38.460 0.291 0.000 1.071 13 Y HN 0.222 nan 8.280 nan 0.000 0.510 14 S N -2.633 113.214 115.700 0.246 0.000 2.548 14 S HA 0.036 4.508 4.470 0.003 0.000 0.215 14 S C 0.807 175.495 174.600 0.147 0.000 0.976 14 S CA -0.293 58.015 58.200 0.181 0.000 0.908 14 S CB -0.467 62.815 63.200 0.136 0.000 0.781 14 S HN 0.101 nan 8.310 nan 0.000 0.519 15 T N 3.754 118.412 114.554 0.174 0.000 2.934 15 T HA 0.202 4.554 4.350 0.003 0.000 0.306 15 T C 0.116 174.860 174.700 0.073 0.000 1.042 15 T CA -0.081 62.119 62.100 0.167 0.000 1.145 15 T CB 0.112 69.154 68.868 0.290 0.000 0.982 15 T HN 0.355 nan 8.240 nan 0.000 0.544 16 I N 4.188 124.770 120.570 0.019 0.000 2.754 16 I HA 0.162 4.334 4.170 0.003 0.000 0.285 16 I C -0.215 175.748 176.117 -0.258 0.000 1.166 16 I CA 0.132 61.378 61.300 -0.090 0.000 1.417 16 I CB 0.467 38.410 38.000 -0.095 0.000 1.382 16 I HN 0.340 nan 8.210 nan 0.000 0.588 17 V N 8.031 127.786 119.914 -0.265 0.000 2.547 17 V HA 0.318 4.440 4.120 0.003 0.000 0.299 17 V C -0.679 175.183 176.094 -0.388 0.000 1.040 17 V CA -0.551 61.528 62.300 -0.368 0.000 0.913 17 V CB 1.316 32.955 31.823 -0.307 0.000 0.992 17 V HN 0.532 nan 8.190 nan 0.000 0.449 18 Y N 2.503 122.686 120.300 -0.195 0.000 2.328 18 Y HA 0.545 5.096 4.550 0.001 0.000 0.337 18 Y C 0.328 176.043 175.900 -0.308 0.000 1.008 18 Y CA -0.437 57.608 58.100 -0.091 0.000 1.129 18 Y CB 1.515 40.097 38.460 0.203 0.000 1.185 18 Y HN 0.645 nan 8.280 nan 0.000 0.476 19 E N 4.152 124.201 120.200 -0.252 0.000 2.265 19 E HA 0.367 4.719 4.350 0.003 0.000 0.262 19 E C -2.194 174.149 176.600 -0.429 0.000 0.889 19 E CA -0.642 55.568 56.400 -0.316 0.000 0.789 19 E CB 0.978 30.449 29.700 -0.382 0.000 1.221 19 E HN 0.606 nan 8.360 nan 0.000 0.414 20 Y N 1.900 122.223 120.300 0.039 0.000 2.386 20 Y HA 0.162 4.721 4.550 0.014 0.000 0.334 20 Y C 0.996 176.939 175.900 0.072 0.000 1.002 20 Y CA -0.629 57.496 58.100 0.043 0.000 1.068 20 Y CB 2.406 40.871 38.460 0.009 0.000 1.203 20 Y HN 0.615 nan 8.280 nan 0.000 0.443 21 S N -0.480 115.338 115.700 0.197 0.000 2.501 21 S HA 0.070 4.542 4.470 0.003 0.000 0.220 21 S C -0.019 174.740 174.600 0.264 0.000 0.997 21 S CA 0.616 58.929 58.200 0.189 0.000 0.919 21 S CB 0.184 63.468 63.200 0.139 0.000 0.778 21 S HN 0.657 nan 8.310 nan 0.000 0.523 22 D N -0.267 120.271 120.400 0.229 0.000 2.478 22 D HA 0.621 5.263 4.640 0.003 0.000 0.240 22 D C -1.464 174.855 176.300 0.032 0.000 1.364 22 D CA -0.399 53.709 54.000 0.180 0.000 0.987 22 D CB 1.188 42.093 40.800 0.176 0.000 1.328 22 D HN 0.196 nan 8.370 nan 0.000 0.584 23 I N 3.061 123.621 120.570 -0.017 0.000 2.913 23 I HA 0.537 4.710 4.170 0.003 0.000 0.302 23 I C -1.628 174.423 176.117 -0.111 0.000 1.246 23 I CA -0.750 60.492 61.300 -0.097 0.000 1.010 23 I CB 2.270 40.186 38.000 -0.141 0.000 1.259 23 I HN 0.201 nan 8.210 nan 0.000 0.434 24 V N 6.490 126.322 119.914 -0.137 0.000 2.532 24 V HA 0.462 4.585 4.120 0.003 0.000 0.295 24 V C 0.225 176.237 176.094 -0.136 0.000 1.041 24 V CA -0.722 61.501 62.300 -0.127 0.000 0.926 24 V CB 1.610 33.352 31.823 -0.135 0.000 0.992 24 V HN 0.484 nan 8.190 nan 0.000 0.457 25 I N 2.978 123.479 120.570 -0.116 0.000 2.452 25 I HA 0.081 4.253 4.170 0.003 0.000 0.287 25 I C 1.144 177.149 176.117 -0.186 0.000 1.079 25 I CA 0.167 61.392 61.300 -0.125 0.000 1.387 25 I CB 0.691 38.645 38.000 -0.077 0.000 1.404 25 I HN 0.701 nan 8.210 nan 0.000 0.522 26 D N 5.698 125.951 120.400 -0.246 0.000 2.162 26 D HA 0.039 4.681 4.640 0.003 0.000 0.205 26 D C -0.255 175.525 176.300 -0.868 0.000 0.964 26 D CA 1.462 55.135 54.000 -0.545 0.000 0.847 26 D CB 0.317 40.820 40.800 -0.495 0.000 0.988 26 D HN 0.311 nan 8.370 nan 0.000 0.480 27 F N -0.231 119.684 119.950 -0.058 0.000 2.581 27 F HA 0.396 4.925 4.527 0.003 0.000 0.311 27 F C 0.043 175.810 175.800 -0.054 0.000 1.113 27 F CA -1.128 56.839 58.000 -0.056 0.000 0.935 27 F CB 1.826 40.783 39.000 -0.070 0.000 1.232 27 F HN -0.468 nan 8.300 nan 0.000 0.445 28 K N 2.484 122.969 120.400 0.142 0.000 2.426 28 K HA 0.604 4.927 4.320 0.003 0.000 0.254 28 K C -1.061 175.576 176.600 0.061 0.000 0.936 28 K CA -0.197 56.138 56.287 0.079 0.000 0.801 28 K CB 1.881 34.425 32.500 0.073 0.000 1.139 28 K HN 0.889 nan 8.250 nan 0.000 0.424 29 T N -0.951 113.614 114.554 0.018 0.000 2.883 29 T HA 0.217 4.569 4.350 0.003 0.000 0.284 29 T C 1.445 176.133 174.700 -0.021 0.000 1.041 29 T CA -0.082 62.004 62.100 -0.022 0.000 1.007 29 T CB 1.040 69.853 68.868 -0.091 0.000 1.220 29 T HN 0.444 nan 8.240 nan 0.000 0.552 30 S N 0.865 116.553 115.700 -0.020 0.000 2.389 30 S HA -0.305 4.167 4.470 0.003 0.000 0.231 30 S C 1.238 175.913 174.600 0.125 0.000 1.052 30 S CA 2.097 60.333 58.200 0.060 0.000 1.053 30 S CB -1.162 62.108 63.200 0.116 0.000 0.886 30 S HN 1.181 nan 8.310 nan 0.000 0.456 31 H N -0.963 118.156 119.070 0.082 0.000 2.665 31 H HA 0.665 5.222 4.556 0.003 0.000 0.248 31 H C -0.577 174.812 175.328 0.102 0.000 1.175 31 H CA -0.979 55.129 56.048 0.100 0.000 0.952 31 H CB -0.710 29.116 29.762 0.107 0.000 1.883 31 H HN 0.342 nan 8.280 nan 0.000 0.623 32 N N 0.422 119.096 118.700 -0.044 0.000 2.331 32 N HA 0.537 5.279 4.740 0.003 0.000 0.280 32 N C -1.810 173.693 175.510 -0.013 0.000 1.155 32 N CA -0.694 52.346 53.050 -0.016 0.000 0.822 32 N CB 2.627 41.068 38.487 -0.077 0.000 1.619 32 N HN 0.098 nan 8.380 nan 0.000 0.476 33 L N 1.160 122.366 121.223 -0.029 0.000 2.385 33 L HA 0.727 5.069 4.340 0.003 0.000 0.273 33 L C -1.156 175.671 176.870 -0.072 0.000 0.990 33 L CA -1.077 53.729 54.840 -0.057 0.000 0.821 33 L CB 1.999 43.971 42.059 -0.146 0.000 1.279 33 L HN 0.200 nan 8.230 nan 0.000 0.412 34 V N 0.877 120.775 119.914 -0.028 0.000 2.487 34 V HA 0.395 4.517 4.120 0.003 0.000 0.298 34 V C 0.408 176.478 176.094 -0.041 0.000 1.028 34 V CA -0.599 61.682 62.300 -0.031 0.000 0.860 34 V CB 2.038 33.910 31.823 0.081 0.000 0.991 34 V HN 0.904 nan 8.190 nan 0.000 0.427 35 T N 2.482 116.971 114.554 -0.108 0.000 2.816 35 T HA 0.465 4.817 4.350 0.003 0.000 0.282 35 T C 0.069 174.744 174.700 -0.042 0.000 0.993 35 T CA -0.548 61.467 62.100 -0.141 0.000 0.994 35 T CB 1.040 69.749 68.868 -0.266 0.000 1.025 35 T HN 0.533 nan 8.240 nan 0.000 0.529 36 K N 0.185 120.508 120.400 -0.127 0.000 2.155 36 K HA 0.246 4.568 4.320 0.003 0.000 0.237 36 K C 0.352 176.710 176.600 -0.402 0.000 1.040 36 K CA -0.851 55.386 56.287 -0.084 0.000 0.912 36 K CB 0.413 32.830 32.500 -0.138 0.000 1.137 36 K HN 0.651 nan 8.250 nan 0.000 0.498 37 K N 1.645 121.665 120.400 -0.632 0.000 2.491 37 K HA -0.091 4.231 4.320 0.003 0.000 0.279 37 K C 0.525 176.721 176.600 -0.673 0.000 1.026 37 K CA 0.233 55.845 56.287 -1.126 0.000 1.070 37 K CB 0.202 32.296 32.500 -0.677 0.000 0.887 37 K HN 0.458 nan 8.250 nan 0.000 0.481 38 L N 2.768 123.549 121.223 -0.737 0.000 2.253 38 L HA 0.043 4.385 4.340 0.003 0.000 0.205 38 L C 0.363 177.071 176.870 -0.270 0.000 1.078 38 L CA 0.617 55.108 54.840 -0.582 0.000 0.805 38 L CB -0.183 41.292 42.059 -0.974 0.000 0.963 38 L HN 0.913 nan 8.230 nan 0.000 0.459 39 D N -3.037 117.259 120.400 -0.175 0.000 3.554 39 D HA 0.109 4.751 4.640 0.003 0.000 0.366 39 D C -1.028 175.268 176.300 -0.006 0.000 1.537 39 D CA -0.498 53.485 54.000 -0.028 0.000 0.876 39 D CB 1.261 42.122 40.800 0.102 0.000 1.474 39 D HN -0.296 nan 8.370 nan 0.000 0.542 40 V N -0.026 119.900 119.914 0.020 0.000 2.444 40 V HA 0.652 4.774 4.120 0.003 0.000 0.294 40 V C -0.405 175.692 176.094 0.006 0.000 1.022 40 V CA -0.622 61.693 62.300 0.024 0.000 0.850 40 V CB 1.313 33.147 31.823 0.018 0.000 0.992 40 V HN 0.425 nan 8.190 nan 0.000 0.426 41 R N 3.397 123.895 120.500 -0.002 0.000 2.409 41 R HA 0.447 4.789 4.340 0.003 0.000 0.313 41 R C -0.898 175.407 176.300 0.009 0.000 0.953 41 R CA -0.639 55.428 56.100 -0.055 0.000 0.849 41 R CB 1.154 31.318 30.300 -0.227 0.000 1.171 41 R HN 0.788 nan 8.270 nan 0.000 0.458 42 D N 2.731 123.135 120.400 0.006 0.000 2.699 42 D HA -0.267 4.375 4.640 0.003 0.000 0.239 42 D C 0.619 176.945 176.300 0.043 0.000 1.136 42 D CA 1.319 55.333 54.000 0.022 0.000 0.668 42 D CB -0.914 39.905 40.800 0.032 0.000 1.060 42 D HN 0.898 nan 8.370 nan 0.000 0.429 43 A N -1.502 121.340 122.820 0.036 0.000 3.930 43 A HA -0.363 3.959 4.320 0.003 0.000 0.267 43 A C 0.815 178.437 177.584 0.065 0.000 0.971 43 A CA 1.913 53.976 52.037 0.043 0.000 1.197 43 A CB -1.150 17.873 19.000 0.038 0.000 1.073 43 A HN 0.482 nan 8.150 nan 0.000 0.871 44 R N 0.685 121.238 120.500 0.090 0.000 2.486 44 R HA 0.487 4.829 4.340 0.003 0.000 0.286 44 R C -1.016 175.364 176.300 0.134 0.000 0.999 44 R CA -0.772 55.403 56.100 0.124 0.000 0.993 44 R CB 0.575 30.975 30.300 0.168 0.000 1.084 44 R HN 0.351 nan 8.270 nan 0.000 0.487 45 D N 1.945 122.442 120.400 0.162 0.000 2.383 45 D HA 0.006 4.648 4.640 0.003 0.000 0.252 45 D C -0.753 175.672 176.300 0.208 0.000 1.166 45 D CA 0.348 54.431 54.000 0.138 0.000 0.879 45 D CB 0.503 41.429 40.800 0.210 0.000 1.164 45 D HN 0.167 nan 8.370 nan 0.000 0.462 46 F N 3.434 123.260 119.950 -0.206 0.000 2.408 46 F HA 0.432 4.963 4.527 0.007 0.000 0.344 46 F C -1.161 174.311 175.800 -0.548 0.000 1.112 46 F CA -0.888 56.971 58.000 -0.235 0.000 1.096 46 F CB 0.302 39.154 39.000 -0.248 0.000 1.129 46 F HN 0.081 nan 8.300 nan 0.000 0.486 47 F N 5.882 125.305 119.950 -0.878 0.000 2.588 47 F HA 0.607 5.138 4.527 0.006 0.000 0.314 47 F C -0.570 174.550 175.800 -1.134 0.000 1.069 47 F CA -1.072 56.412 58.000 -0.860 0.000 0.931 47 F CB 1.725 40.444 39.000 -0.468 0.000 1.260 47 F HN 0.174 nan 8.300 nan 0.000 0.465 48 I N 2.226 122.363 120.570 -0.722 0.000 2.509 48 I HA 0.300 4.472 4.170 0.003 0.000 0.293 48 I C -0.855 175.002 176.117 -0.433 0.000 1.020 48 I CA -0.777 60.135 61.300 -0.647 0.000 1.088 48 I CB 1.870 39.527 38.000 -0.572 0.000 1.267 48 I HN 0.512 nan 8.210 nan 0.000 0.430 49 N N 4.336 122.743 118.700 -0.489 0.000 2.392 49 N HA 0.249 4.992 4.740 0.003 0.000 0.283 49 N C -1.351 174.021 175.510 -0.230 0.000 1.003 49 N CA -0.047 52.782 53.050 -0.369 0.000 0.892 49 N CB 1.970 40.126 38.487 -0.552 0.000 1.193 49 N HN 0.513 nan 8.380 nan 0.000 0.487 50 S N 2.345 117.974 115.700 -0.118 0.000 2.456 50 S HA 0.238 4.710 4.470 0.003 0.000 0.316 50 S C -0.562 174.079 174.600 0.068 0.000 1.089 50 S CA -0.644 57.541 58.200 -0.024 0.000 1.101 50 S CB 0.664 63.834 63.200 -0.051 0.000 0.995 50 S HN 0.644 nan 8.310 nan 0.000 0.468 51 E N 5.118 125.417 120.200 0.164 0.000 2.227 51 E HA 0.652 5.004 4.350 0.003 0.000 0.282 51 E C -0.362 176.450 176.600 0.353 0.000 1.015 51 E CA -0.391 56.178 56.400 0.281 0.000 0.823 51 E CB 0.747 30.641 29.700 0.323 0.000 1.081 51 E HN 0.767 nan 8.360 nan 0.000 0.396 52 M N 1.370 121.159 119.600 0.315 0.000 2.578 52 M HA 0.516 4.998 4.480 0.003 0.000 0.276 52 M C -1.219 175.230 176.300 0.249 0.000 1.245 52 M CA -1.137 54.332 55.300 0.281 0.000 0.871 52 M CB 1.564 34.300 32.600 0.225 0.000 1.722 52 M HN 0.090 nan 8.290 nan 0.000 0.473 53 D N 2.300 122.826 120.400 0.210 0.000 2.506 53 D HA -0.043 4.599 4.640 0.003 0.000 0.234 53 D C 0.705 177.125 176.300 0.200 0.000 1.143 53 D CA 0.528 54.638 54.000 0.184 0.000 0.871 53 D CB 1.164 42.075 40.800 0.186 0.000 1.190 53 D HN 0.896 nan 8.370 nan 0.000 0.459 54 E N 1.934 122.250 120.200 0.192 0.000 2.130 54 E HA -0.300 4.052 4.350 0.003 0.000 0.196 54 E C 1.601 178.300 176.600 0.164 0.000 0.998 54 E CA 1.045 57.556 56.400 0.185 0.000 0.806 54 E CB -0.136 29.664 29.700 0.166 0.000 0.738 54 E HN 0.615 nan 8.360 nan 0.000 0.459 55 Y N 0.483 120.828 120.300 0.075 0.000 2.207 55 Y HA -0.208 4.344 4.550 0.003 0.000 0.287 55 Y C 1.953 177.885 175.900 0.054 0.000 1.156 55 Y CA 1.767 59.897 58.100 0.049 0.000 1.182 55 Y CB -0.569 37.910 38.460 0.031 0.000 0.979 55 Y HN 0.137 nan 8.280 nan 0.000 0.521 56 A N 0.241 123.009 122.820 -0.086 0.000 1.930 56 A HA 0.096 4.418 4.320 0.003 0.000 0.215 56 A C 2.378 179.980 177.584 0.029 0.000 1.176 56 A CA 1.235 53.202 52.037 -0.117 0.000 0.632 56 A CB -1.318 17.737 19.000 0.092 0.000 0.819 56 A HN 0.564 nan 8.150 nan 0.000 0.445 57 A N 0.489 123.383 122.820 0.123 0.000 2.015 57 A HA -0.151 4.171 4.320 0.003 0.000 0.219 57 A C 1.689 179.347 177.584 0.124 0.000 1.163 57 A CA 1.490 53.658 52.037 0.218 0.000 0.646 57 A CB -0.607 18.500 19.000 0.179 0.000 0.806 57 A HN 0.515 nan 8.150 nan 0.000 0.448 58 N N 0.745 119.434 118.700 -0.018 0.000 2.430 58 N HA -0.134 4.608 4.740 0.003 0.000 0.186 58 N C 0.517 175.926 175.510 -0.169 0.000 1.032 58 N CA 1.396 54.403 53.050 -0.072 0.000 0.893 58 N CB -0.353 38.075 38.487 -0.099 0.000 0.957 58 N HN 0.449 nan 8.380 nan 0.000 0.442 59 D N -0.742 119.467 120.400 -0.318 0.000 2.317 59 D HA 0.041 4.683 4.640 0.003 0.000 0.211 59 D C -0.139 175.672 176.300 -0.815 0.000 0.966 59 D CA 0.555 54.177 54.000 -0.631 0.000 0.876 59 D CB 0.111 40.346 40.800 -0.940 0.000 0.927 59 D HN 0.165 nan 8.370 nan 0.000 0.519 60 F N -0.129 119.795 119.950 -0.044 0.000 2.579 60 F HA 0.520 5.049 4.527 0.004 0.000 0.324 60 F C 0.425 176.213 175.800 -0.021 0.000 1.058 60 F CA -1.014 56.970 58.000 -0.027 0.000 0.944 60 F CB 1.738 40.727 39.000 -0.019 0.000 1.245 60 F HN -0.556 nan 8.300 nan 0.000 0.477 61 K N -0.178 120.326 120.400 0.173 0.000 2.512 61 K HA 0.440 4.762 4.320 0.003 0.000 0.263 61 K C -1.195 175.441 176.600 0.060 0.000 0.966 61 K CA -1.122 55.216 56.287 0.085 0.000 0.851 61 K CB 2.157 34.679 32.500 0.037 0.000 1.395 61 K HN 0.513 nan 8.250 nan 0.000 0.440 62 T N 0.792 115.362 114.554 0.025 0.000 2.933 62 T HA 0.170 4.522 4.350 0.003 0.000 0.306 62 T C 1.235 175.912 174.700 -0.038 0.000 1.045 62 T CA 1.717 63.802 62.100 -0.025 0.000 1.143 62 T CB 0.348 69.193 68.868 -0.039 0.000 1.003 62 T HN 0.923 nan 8.240 nan 0.000 0.540 63 G N 3.039 111.797 108.800 -0.069 0.000 2.258 63 G HA2 -0.209 3.754 3.960 0.003 0.000 0.233 63 G HA3 -0.209 3.754 3.960 0.003 0.000 0.233 63 G C -0.082 174.794 174.900 -0.040 0.000 1.006 63 G CA -0.223 44.838 45.100 -0.065 0.000 0.620 63 G HN 0.690 nan 8.290 nan 0.000 0.511 64 D N 1.556 121.957 120.400 0.002 0.000 2.423 64 D HA 0.375 5.017 4.640 0.003 0.000 0.238 64 D C 0.699 177.010 176.300 0.018 0.000 1.142 64 D CA 0.482 54.507 54.000 0.041 0.000 0.884 64 D CB 0.629 41.512 40.800 0.138 0.000 1.199 64 D HN 0.345 nan 8.370 nan 0.000 0.438 65 K N 1.851 122.266 120.400 0.024 0.000 2.201 65 K HA 0.497 4.819 4.320 0.003 0.000 0.278 65 K C 0.143 176.818 176.600 0.126 0.000 1.027 65 K CA -0.420 55.861 56.287 -0.009 0.000 0.909 65 K CB 0.968 33.381 32.500 -0.144 0.000 1.062 65 K HN 0.445 nan 8.250 nan 0.000 0.465 66 I N -1.635 118.996 120.570 0.102 0.000 3.264 66 I HA 0.768 4.940 4.170 0.003 0.000 0.315 66 I C -1.175 175.032 176.117 0.151 0.000 1.154 66 I CA -1.344 60.038 61.300 0.136 0.000 0.962 66 I CB 2.236 40.243 38.000 0.010 0.000 1.265 66 I HN 0.478 nan 8.210 nan 0.000 0.463 67 A N 1.979 124.882 122.820 0.139 0.000 2.355 67 A HA 0.866 5.188 4.320 0.003 0.000 0.324 67 A C -1.033 176.624 177.584 0.122 0.000 1.117 67 A CA -0.675 51.453 52.037 0.151 0.000 0.785 67 A CB 1.803 20.892 19.000 0.149 0.000 1.254 67 A HN 0.544 nan 8.150 nan 0.000 0.453 68 V N 1.215 121.226 119.914 0.162 0.000 2.588 68 V HA 0.602 4.724 4.120 0.003 0.000 0.304 68 V C -1.296 174.938 176.094 0.234 0.000 1.042 68 V CA -0.227 62.170 62.300 0.162 0.000 0.877 68 V CB 1.419 33.320 31.823 0.130 0.000 0.996 68 V HN 0.803 nan 8.190 nan 0.000 0.425 69 F N 4.694 124.692 119.950 0.081 0.000 2.941 69 F HA 0.665 5.191 4.527 -0.002 0.000 0.359 69 F C -0.081 175.732 175.800 0.022 0.000 1.231 69 F CA 0.094 58.132 58.000 0.062 0.000 1.089 69 F CB 1.416 40.436 39.000 0.034 0.000 1.407 69 F HN 0.611 nan 8.300 nan 0.000 0.538 70 S N 3.381 119.105 115.700 0.041 0.000 2.615 70 S HA 0.752 5.224 4.470 0.003 0.000 0.269 70 S C -2.075 172.469 174.600 -0.093 0.000 1.161 70 S CA -0.955 57.261 58.200 0.027 0.000 0.817 70 S CB 1.740 64.991 63.200 0.086 0.000 1.131 70 S HN 0.572 nan 8.310 nan 0.000 0.467 71 V N 2.726 122.537 119.914 -0.172 0.000 2.459 71 V HA 0.753 4.875 4.120 0.003 0.000 0.295 71 V C -2.529 173.468 176.094 -0.162 0.000 1.029 71 V CA -2.172 59.942 62.300 -0.311 0.000 0.874 71 V CB 1.833 33.274 31.823 -0.637 0.000 0.985 71 V HN 0.924 nan 8.190 nan 0.000 0.438 72 P HA 0.286 nan 4.420 nan 0.000 0.281 72 P C -0.386 176.918 177.300 0.008 0.000 1.249 72 P CA -0.153 62.832 63.100 -0.192 0.000 0.810 72 P CB 1.165 32.600 31.700 -0.441 0.000 1.008 73 F N -1.288 118.592 119.950 -0.117 0.000 2.767 73 F HA 0.564 5.092 4.527 0.003 0.000 0.323 73 F C -0.295 175.443 175.800 -0.104 0.000 1.091 73 F CA -0.413 57.612 58.000 0.041 0.000 1.192 73 F CB 0.397 39.514 39.000 0.195 0.000 1.056 73 F HN 0.112 nan 8.300 nan 0.000 0.571 74 D N -1.146 118.789 120.400 -0.776 0.000 2.622 74 D HA 0.307 4.949 4.640 0.003 0.000 0.255 74 D C -2.022 174.038 176.300 -0.401 0.000 1.246 74 D CA -0.435 53.366 54.000 -0.331 0.000 0.795 74 D CB 1.760 42.405 40.800 -0.258 0.000 1.369 74 D HN 0.103 nan 8.370 nan 0.000 0.425 75 W N 1.357 122.749 121.300 0.152 0.000 3.127 75 W HA 0.399 5.059 4.660 -0.000 0.000 0.330 75 W C -0.510 176.046 176.519 0.062 0.000 1.187 75 W CA -0.705 56.705 57.345 0.108 0.000 1.198 75 W CB 2.035 31.548 29.460 0.089 0.000 1.408 75 W HN 0.273 nan 8.180 nan 0.000 0.529 76 N N 1.755 120.532 118.700 0.128 0.000 2.399 76 N HA 0.243 4.985 4.740 0.003 0.000 0.284 76 N C -1.117 174.298 175.510 -0.157 0.000 1.025 76 N CA -0.241 52.866 53.050 0.096 0.000 0.885 76 N CB 1.139 39.764 38.487 0.230 0.000 1.339 76 N HN 0.350 nan 8.380 nan 0.000 0.487 77 Y N 2.859 123.252 120.300 0.155 0.000 2.660 77 Y HA 0.328 4.879 4.550 0.002 0.000 0.254 77 Y C 1.526 177.469 175.900 0.070 0.000 1.176 77 Y CA -0.183 57.984 58.100 0.111 0.000 1.195 77 Y CB 0.485 39.001 38.460 0.093 0.000 1.190 77 Y HN 0.441 nan 8.280 nan 0.000 0.535 78 L N -0.627 120.696 121.223 0.167 0.000 2.551 78 L HA 0.014 4.356 4.340 0.003 0.000 0.228 78 L C 0.296 177.203 176.870 0.063 0.000 1.153 78 L CA 0.678 55.580 54.840 0.103 0.000 0.851 78 L CB -0.060 42.042 42.059 0.072 0.000 0.959 78 L HN 0.025 nan 8.230 nan 0.000 0.451 79 S N 0.085 115.816 115.700 0.052 0.000 2.449 79 S HA 0.304 4.776 4.470 0.003 0.000 0.310 79 S C -0.162 174.464 174.600 0.042 0.000 1.096 79 S CA -0.783 57.428 58.200 0.019 0.000 1.095 79 S CB 1.336 64.516 63.200 -0.033 0.000 1.007 79 S HN 0.098 nan 8.310 nan 0.000 0.474 80 K N 1.395 121.817 120.400 0.037 0.000 2.550 80 K HA 0.106 4.428 4.320 0.003 0.000 0.280 80 K C 1.312 177.946 176.600 0.057 0.000 0.987 80 K CA 0.823 57.139 56.287 0.048 0.000 1.048 80 K CB -0.041 32.478 32.500 0.033 0.000 0.879 80 K HN 0.992 nan 8.250 nan 0.000 0.491 81 G N 2.076 110.922 108.800 0.075 0.000 2.309 81 G HA2 -0.356 3.606 3.960 0.003 0.000 0.286 81 G HA3 -0.356 3.606 3.960 0.003 0.000 0.286 81 G C -0.052 174.918 174.900 0.116 0.000 1.002 81 G CA 1.158 46.310 45.100 0.088 0.000 0.786 81 G HN 0.601 nan 8.290 nan 0.000 0.511 82 K N -1.227 119.241 120.400 0.114 0.000 2.469 82 K HA 0.728 5.050 4.320 0.003 0.000 0.254 82 K C -1.485 175.181 176.600 0.110 0.000 0.939 82 K CA -0.849 55.517 56.287 0.131 0.000 0.812 82 K CB 2.658 35.170 32.500 0.021 0.000 1.301 82 K HN 0.458 nan 8.250 nan 0.000 0.433 83 V N 2.501 122.504 119.914 0.150 0.000 2.711 83 V HA 0.492 4.614 4.120 0.003 0.000 0.304 83 V C -1.675 174.466 176.094 0.078 0.000 1.097 83 V CA -0.141 62.181 62.300 0.037 0.000 0.906 83 V CB 2.165 34.027 31.823 0.065 0.000 1.015 83 V HN 0.888 nan 8.190 nan 0.000 0.427 84 T N 6.416 120.915 114.554 -0.092 0.000 2.792 84 T HA 0.778 5.130 4.350 0.003 0.000 0.280 84 T C -0.126 174.371 174.700 -0.339 0.000 0.990 84 T CA 0.113 62.050 62.100 -0.271 0.000 0.960 84 T CB 1.478 70.090 68.868 -0.426 0.000 0.939 84 T HN 1.168 nan 8.240 nan 0.000 0.439 85 A N 3.214 125.784 122.820 -0.417 0.000 2.301 85 A HA 0.728 5.051 4.320 0.003 0.000 0.312 85 A C -1.223 175.903 177.584 -0.763 0.000 1.182 85 A CA -0.575 51.178 52.037 -0.474 0.000 0.826 85 A CB 0.308 19.275 19.000 -0.055 0.000 1.134 85 A HN 0.805 nan 8.150 nan 0.000 0.501 86 Y N 1.262 121.131 120.300 -0.719 0.000 2.330 86 Y HA 0.546 5.099 4.550 0.004 0.000 0.336 86 Y C 1.167 176.504 175.900 -0.938 0.000 1.036 86 Y CA 0.166 57.777 58.100 -0.815 0.000 1.125 86 Y CB 1.989 39.818 38.460 -1.051 0.000 1.194 86 Y HN 0.834 nan 8.280 nan 0.000 0.469 87 T N -1.246 113.096 114.554 -0.352 0.000 2.804 87 T HA 0.644 4.996 4.350 0.003 0.000 0.290 87 T C -1.546 173.222 174.700 0.114 0.000 1.099 87 T CA -1.034 61.046 62.100 -0.034 0.000 1.011 87 T CB 1.283 70.165 68.868 0.022 0.000 1.291 87 T HN 0.370 nan 8.240 nan 0.000 0.523 88 Y N 0.085 120.622 120.300 0.395 0.000 2.376 88 Y HA 0.553 5.104 4.550 0.002 0.000 0.340 88 Y C 1.478 177.527 175.900 0.248 0.000 0.965 88 Y CA 0.157 58.463 58.100 0.342 0.000 1.078 88 Y CB 1.754 40.439 38.460 0.375 0.000 1.193 88 Y HN 1.327 nan 8.280 nan 0.000 0.452 89 G N 2.003 111.013 108.800 0.351 0.000 2.661 89 G HA2 -0.120 3.843 3.960 0.003 0.000 0.327 89 G HA3 -0.120 3.843 3.960 0.003 0.000 0.327 89 G C 1.082 176.069 174.900 0.144 0.000 1.320 89 G CA 0.552 45.786 45.100 0.223 0.000 0.997 89 G HN 1.951 nan 8.290 nan 0.000 0.543 90 G N -2.295 106.584 108.800 0.131 0.000 2.153 90 G HA2 -0.058 3.904 3.960 0.003 0.000 0.252 90 G HA3 -0.058 3.904 3.960 0.003 0.000 0.252 90 G C 0.241 175.190 174.900 0.082 0.000 0.994 90 G CA 0.815 45.983 45.100 0.113 0.000 0.698 90 G HN 1.464 nan 8.290 nan 0.000 0.521 91 I N 1.742 122.327 120.570 0.025 0.000 2.378 91 I HA 0.581 4.753 4.170 0.003 0.000 0.291 91 I C 0.685 176.843 176.117 0.069 0.000 0.992 91 I CA -0.239 61.025 61.300 -0.060 0.000 1.154 91 I CB 1.012 38.779 38.000 -0.388 0.000 1.315 91 I HN 0.293 nan 8.210 nan 0.000 0.448 92 T N 3.627 118.248 114.554 0.111 0.000 2.906 92 T HA 0.649 5.002 4.350 0.003 0.000 0.295 92 T C -2.948 171.884 174.700 0.219 0.000 1.075 92 T CA -2.331 59.881 62.100 0.188 0.000 1.005 92 T CB 2.026 70.965 68.868 0.117 0.000 1.136 92 T HN 0.140 nan 8.240 nan 0.000 0.498 93 P HA 0.140 nan 4.420 nan 0.000 0.268 93 P C -0.781 176.619 177.300 0.165 0.000 1.205 93 P CA -0.357 62.868 63.100 0.208 0.000 0.771 93 P CB 0.013 31.790 31.700 0.127 0.000 0.858 94 Y N 2.877 123.223 120.300 0.077 0.000 2.805 94 Y HA -0.008 4.543 4.550 0.002 0.000 0.337 94 Y C 0.320 176.247 175.900 0.045 0.000 1.252 94 Y CA 0.547 58.680 58.100 0.054 0.000 1.515 94 Y CB 0.327 38.810 38.460 0.039 0.000 1.305 94 Y HN 0.326 nan 8.280 nan 0.000 0.600 95 Q N 5.821 125.142 119.800 -0.798 0.000 2.320 95 Q HA 0.205 4.547 4.340 0.003 0.000 0.268 95 Q C 0.230 175.696 176.000 -0.890 0.000 1.023 95 Q CA -0.867 54.553 55.803 -0.638 0.000 0.744 95 Q CB 1.611 30.191 28.738 -0.264 0.000 1.246 95 Q HN 0.809 nan 8.270 nan 0.000 0.462 96 K N 1.910 121.872 120.400 -0.729 0.000 1.985 96 K HA 0.009 4.331 4.320 0.003 0.000 0.210 96 K C 0.002 176.510 176.600 -0.153 0.000 1.047 96 K CA 1.710 57.792 56.287 -0.342 0.000 0.932 96 K CB 0.009 32.482 32.500 -0.046 0.000 0.716 96 K HN 0.518 nan 8.250 nan 0.000 0.439 97 T N 1.644 116.130 114.554 -0.115 0.000 2.744 97 T HA 0.258 4.610 4.350 0.003 0.000 0.291 97 T C -0.690 173.974 174.700 -0.060 0.000 0.957 97 T CA -0.374 61.691 62.100 -0.059 0.000 1.002 97 T CB 1.139 69.987 68.868 -0.033 0.000 0.919 97 T HN 0.387 nan 8.240 nan 0.000 0.468 98 S N 3.390 119.067 115.700 -0.039 0.000 2.549 98 S HA 0.402 4.874 4.470 0.003 0.000 0.283 98 S C -0.019 174.570 174.600 -0.019 0.000 1.320 98 S CA -0.679 57.504 58.200 -0.027 0.000 1.058 98 S CB -0.046 63.149 63.200 -0.010 0.000 0.882 98 S HN 0.639 nan 8.310 nan 0.000 0.498 99 I N 3.175 123.734 120.570 -0.017 0.000 2.668 99 I HA 0.291 4.464 4.170 0.003 0.000 0.276 99 I C -2.699 173.414 176.117 -0.006 0.000 1.139 99 I CA -2.295 58.998 61.300 -0.010 0.000 1.133 99 I CB 1.416 39.409 38.000 -0.012 0.000 1.327 99 I HN 0.390 nan 8.210 nan 0.000 0.520 100 P HA 0.133 nan 4.420 nan 0.000 0.263 100 P C -0.878 176.420 177.300 -0.002 0.000 1.195 100 P CA 0.201 63.299 63.100 -0.004 0.000 0.762 100 P CB 0.457 32.157 31.700 -0.000 0.000 0.799 101 K N 2.670 123.066 120.400 -0.007 0.000 2.501 101 K HA 0.365 4.687 4.320 0.003 0.000 0.252 101 K C -0.697 175.895 176.600 -0.014 0.000 0.934 101 K CA -0.872 55.414 56.287 -0.003 0.000 0.797 101 K CB 2.075 34.575 32.500 -0.000 0.000 1.270 101 K HN 0.293 nan 8.250 nan 0.000 0.431 102 N N 2.248 120.944 118.700 -0.007 0.000 2.524 102 N HA 0.378 5.121 4.740 0.003 0.000 0.283 102 N C -0.487 175.011 175.510 -0.021 0.000 1.142 102 N CA -0.167 52.865 53.050 -0.029 0.000 0.984 102 N CB 1.062 39.539 38.487 -0.015 0.000 1.155 102 N HN 0.421 nan 8.380 nan 0.000 0.467 103 I N 2.565 123.110 120.570 -0.041 0.000 2.355 103 I HA 0.279 4.451 4.170 0.003 0.000 0.288 103 I C -2.156 173.942 176.117 -0.031 0.000 0.999 103 I CA -2.043 59.240 61.300 -0.028 0.000 1.163 103 I CB 1.735 39.714 38.000 -0.037 0.000 1.316 103 I HN 0.132 nan 8.210 nan 0.000 0.454 104 P HA 0.072 nan 4.420 nan 0.000 0.266 104 P C -0.893 176.412 177.300 0.009 0.000 1.195 104 P CA -0.018 63.082 63.100 0.000 0.000 0.768 104 P CB 0.694 32.404 31.700 0.016 0.000 0.838 105 V N 3.952 123.845 119.914 -0.035 0.000 2.588 105 V HA 0.354 4.476 4.120 0.003 0.000 0.304 105 V C -0.288 175.762 176.094 -0.074 0.000 1.042 105 V CA -0.631 61.651 62.300 -0.029 0.000 0.877 105 V CB 1.941 33.727 31.823 -0.063 0.000 0.996 105 V HN 0.451 nan 8.190 nan 0.000 0.425 106 N N 3.740 122.406 118.700 -0.057 0.000 2.408 106 N HA 0.649 5.391 4.740 0.003 0.000 0.280 106 N C -1.145 174.162 175.510 -0.339 0.000 1.002 106 N CA -0.381 52.489 53.050 -0.300 0.000 0.907 106 N CB 2.358 40.691 38.487 -0.257 0.000 1.161 106 N HN 0.581 nan 8.380 nan 0.000 0.488 107 L N 2.399 123.305 121.223 -0.528 0.000 2.385 107 L HA 0.633 4.975 4.340 0.003 0.000 0.273 107 L C -1.627 174.971 176.870 -0.454 0.000 0.990 107 L CA -0.630 54.025 54.840 -0.308 0.000 0.821 107 L CB 1.340 43.283 42.059 -0.194 0.000 1.279 107 L HN 0.433 nan 8.230 nan 0.000 0.412 108 W N 7.209 128.463 121.300 -0.076 0.000 2.619 108 W HA 0.512 5.175 4.660 0.005 0.000 0.327 108 W C -1.008 175.446 176.519 -0.107 0.000 1.027 108 W CA -0.622 56.681 57.345 -0.072 0.000 1.233 108 W CB 1.922 31.357 29.460 -0.043 0.000 1.370 108 W HN 0.355 nan 8.180 nan 0.000 0.453 109 I N 4.664 125.278 120.570 0.074 0.000 2.382 109 I HA 0.125 4.297 4.170 0.003 0.000 0.286 109 I C 0.396 176.551 176.117 0.064 0.000 1.002 109 I CA -0.664 60.633 61.300 -0.005 0.000 1.135 109 I CB 1.111 39.079 38.000 -0.054 0.000 1.288 109 I HN 0.421 nan 8.210 nan 0.000 0.448 110 N N 5.259 123.991 118.700 0.054 0.000 2.727 110 N HA -0.209 4.533 4.740 0.003 0.000 0.249 110 N C 0.954 176.509 175.510 0.074 0.000 1.048 110 N CA 1.259 54.350 53.050 0.067 0.000 0.714 110 N CB -0.610 37.933 38.487 0.094 0.000 0.959 110 N HN 1.192 nan 8.380 nan 0.000 0.544 111 G N -0.868 107.990 108.800 0.096 0.000 2.253 111 G HA2 -0.356 3.606 3.960 0.003 0.000 0.251 111 G HA3 -0.356 3.606 3.960 0.003 0.000 0.251 111 G C 0.050 175.074 174.900 0.208 0.000 0.998 111 G CA 0.824 45.991 45.100 0.112 0.000 0.621 111 G HN 0.615 nan 8.290 nan 0.000 0.524 112 K N 1.090 121.597 120.400 0.178 0.000 2.183 112 K HA 0.521 4.843 4.320 0.003 0.000 0.274 112 K C 0.422 177.080 176.600 0.096 0.000 1.009 112 K CA -0.591 55.782 56.287 0.145 0.000 0.888 112 K CB 0.732 33.276 32.500 0.074 0.000 1.078 112 K HN 0.295 nan 8.250 nan 0.000 0.459 113 Q N 4.662 124.469 119.800 0.011 0.000 2.332 113 Q HA 0.132 4.474 4.340 0.003 0.000 0.263 113 Q C -0.730 175.134 176.000 -0.227 0.000 0.979 113 Q CA -0.254 55.350 55.803 -0.332 0.000 0.885 113 Q CB 0.610 29.090 28.738 -0.431 0.000 1.218 113 Q HN 0.464 nan 8.270 nan 0.000 0.405 114 I N 2.564 122.962 120.570 -0.287 0.000 2.465 114 I HA 0.182 4.354 4.170 0.003 0.000 0.291 114 I C 0.066 176.082 176.117 -0.169 0.000 1.014 114 I CA -0.488 60.705 61.300 -0.178 0.000 1.093 114 I CB 1.352 39.228 38.000 -0.206 0.000 1.267 114 I HN 0.571 nan 8.210 nan 0.000 0.431 115 S N 4.653 120.305 115.700 -0.080 0.000 2.549 115 S HA 0.455 4.927 4.470 0.003 0.000 0.279 115 S C -0.387 174.223 174.600 0.016 0.000 1.321 115 S CA -0.245 57.922 58.200 -0.054 0.000 1.054 115 S CB 0.400 63.587 63.200 -0.022 0.000 0.899 115 S HN 0.356 nan 8.310 nan 0.000 0.497 116 V N 7.563 127.470 119.914 -0.012 0.000 2.487 116 V HA 0.393 4.515 4.120 0.003 0.000 0.298 116 V C -2.144 173.917 176.094 -0.055 0.000 1.028 116 V CA -1.776 60.527 62.300 0.004 0.000 0.860 116 V CB 1.416 33.217 31.823 -0.036 0.000 0.991 116 V HN 0.799 nan 8.190 nan 0.000 0.427 117 P HA -0.001 nan 4.420 nan 0.000 0.265 117 P C 0.608 177.842 177.300 -0.110 0.000 1.187 117 P CA 0.099 63.170 63.100 -0.049 0.000 0.766 117 P CB 0.199 31.833 31.700 -0.111 0.000 0.820 118 Y N 2.281 122.526 120.300 -0.092 0.000 2.193 118 Y HA -0.279 4.276 4.550 0.008 0.000 0.285 118 Y C 1.328 177.171 175.900 -0.094 0.000 1.166 118 Y CA 1.662 59.711 58.100 -0.086 0.000 1.181 118 Y CB -0.995 37.427 38.460 -0.064 0.000 0.976 118 Y HN 0.292 nan 8.280 nan 0.000 0.520 119 N N 0.237 118.284 118.700 -1.089 0.000 2.251 119 N HA -0.017 4.725 4.740 0.003 0.000 0.217 119 N C 0.876 176.105 175.510 -0.468 0.000 1.124 119 N CA 0.577 53.149 53.050 -0.798 0.000 0.843 119 N CB 0.030 37.882 38.487 -1.058 0.000 1.024 119 N HN 0.503 nan 8.380 nan 0.000 0.501 120 E N 0.566 120.506 120.200 -0.433 0.000 2.051 120 E HA 0.058 4.411 4.350 0.003 0.000 0.192 120 E C -0.041 176.352 176.600 -0.345 0.000 0.991 120 E CA 1.033 57.161 56.400 -0.453 0.000 0.799 120 E CB 0.135 29.402 29.700 -0.722 0.000 0.748 120 E HN 0.285 nan 8.360 nan 0.000 0.449 121 I N 0.987 121.389 120.570 -0.279 0.000 2.389 121 I HA 0.307 4.479 4.170 0.003 0.000 0.288 121 I C -0.285 175.754 176.117 -0.130 0.000 0.999 121 I CA -0.440 60.755 61.300 -0.174 0.000 1.129 121 I CB 0.915 38.831 38.000 -0.140 0.000 1.288 121 I HN 0.074 nan 8.210 nan 0.000 0.444 122 S N 3.798 119.437 115.700 -0.101 0.000 2.638 122 S HA 0.844 5.316 4.470 0.003 0.000 0.274 122 S C -0.628 173.930 174.600 -0.069 0.000 1.157 122 S CA -0.664 57.490 58.200 -0.078 0.000 0.826 122 S CB 2.969 66.122 63.200 -0.078 0.000 1.139 122 S HN 0.625 nan 8.310 nan 0.000 0.474 123 T N -0.056 114.467 114.554 -0.053 0.000 2.840 123 T HA 0.496 4.848 4.350 0.003 0.000 0.317 123 T C -1.003 173.681 174.700 -0.027 0.000 1.401 123 T CA -0.657 61.410 62.100 -0.055 0.000 1.028 123 T CB 1.294 70.121 68.868 -0.068 0.000 1.317 123 T HN 0.598 nan 8.240 nan 0.000 0.495 124 N N 1.617 120.308 118.700 -0.015 0.000 2.230 124 N HA 0.188 4.930 4.740 0.003 0.000 0.202 124 N C -0.300 175.204 175.510 -0.010 0.000 1.119 124 N CA 0.013 53.059 53.050 -0.007 0.000 0.851 124 N CB 0.600 39.089 38.487 0.004 0.000 0.990 124 N HN 0.475 nan 8.380 nan 0.000 0.497 125 K N 0.233 120.627 120.400 -0.010 0.000 2.110 125 K HA 0.216 4.538 4.320 0.003 0.000 0.263 125 K C 1.204 177.803 176.600 -0.000 0.000 0.975 125 K CA -0.231 56.052 56.287 -0.007 0.000 0.895 125 K CB 1.361 33.863 32.500 0.004 0.000 1.060 125 K HN -0.004 nan 8.250 nan 0.000 0.448 126 T N -2.574 111.978 114.554 -0.002 0.000 3.035 126 T HA -0.007 4.345 4.350 0.003 0.000 0.259 126 T C 0.706 175.420 174.700 0.024 0.000 1.078 126 T CA 0.462 62.565 62.100 0.006 0.000 1.132 126 T CB 0.167 69.033 68.868 -0.004 0.000 0.900 126 T HN 0.394 nan 8.240 nan 0.000 0.480 127 T N 1.963 116.532 114.554 0.024 0.000 2.864 127 T HA 0.641 4.993 4.350 0.003 0.000 0.310 127 T C -1.265 173.462 174.700 0.046 0.000 1.040 127 T CA -0.525 61.598 62.100 0.038 0.000 0.977 127 T CB 1.681 70.565 68.868 0.027 0.000 0.976 127 T HN 0.190 nan 8.240 nan 0.000 0.459 128 V N 4.694 124.650 119.914 0.071 0.000 2.628 128 V HA 0.753 4.875 4.120 0.003 0.000 0.306 128 V C 0.333 176.482 176.094 0.090 0.000 1.045 128 V CA -0.570 61.768 62.300 0.065 0.000 0.905 128 V CB 2.010 33.867 31.823 0.055 0.000 0.997 128 V HN 1.002 nan 8.190 nan 0.000 0.436 129 T N 3.836 118.419 114.554 0.047 0.000 2.904 129 T HA 0.517 4.869 4.350 0.003 0.000 0.290 129 T C 1.251 176.021 174.700 0.117 0.000 1.018 129 T CA 0.136 62.256 62.100 0.035 0.000 1.075 129 T CB 1.543 70.437 68.868 0.044 0.000 0.986 129 T HN 1.206 nan 8.240 nan 0.000 0.523 130 A N 0.975 123.852 122.820 0.095 0.000 1.972 130 A HA -0.113 4.209 4.320 0.003 0.000 0.219 130 A C 2.398 180.302 177.584 0.532 0.000 1.169 130 A CA 1.781 53.998 52.037 0.301 0.000 0.635 130 A CB -1.044 17.982 19.000 0.043 0.000 0.810 130 A HN 1.004 nan 8.150 nan 0.000 0.446 131 Q N -0.299 119.655 119.800 0.258 0.000 2.061 131 Q HA -0.264 4.078 4.340 0.003 0.000 0.204 131 Q C 2.082 178.008 176.000 -0.123 0.000 0.984 131 Q CA 2.002 57.686 55.803 -0.199 0.000 0.846 131 Q CB -0.220 28.233 28.738 -0.475 0.000 0.902 131 Q HN 0.806 nan 8.270 nan 0.000 0.421 132 E N -0.232 119.918 120.200 -0.083 0.000 2.058 132 E HA -0.212 4.140 4.350 0.003 0.000 0.194 132 E C 1.928 178.389 176.600 -0.232 0.000 0.997 132 E CA 1.368 57.529 56.400 -0.398 0.000 0.801 132 E CB -0.025 29.235 29.700 -0.733 0.000 0.746 132 E HN 0.405 nan 8.360 nan 0.000 0.450 133 I N 1.719 122.302 120.570 0.022 0.000 2.226 133 I HA -0.215 3.957 4.170 0.003 0.000 0.245 133 I C 2.267 178.491 176.117 0.179 0.000 1.100 133 I CA 1.387 62.772 61.300 0.142 0.000 1.374 133 I CB -1.396 36.844 38.000 0.400 0.000 1.057 133 I HN 0.236 nan 8.210 nan 0.000 0.413 134 D N 1.099 121.670 120.400 0.285 0.000 2.104 134 D HA -0.176 4.466 4.640 0.003 0.000 0.194 134 D C 2.376 178.744 176.300 0.112 0.000 0.994 134 D CA 1.280 55.398 54.000 0.196 0.000 0.830 134 D CB -0.116 40.711 40.800 0.046 0.000 0.959 134 D HN 0.257 nan 8.370 nan 0.000 0.452 135 L N -0.106 121.187 121.223 0.116 0.000 2.046 135 L HA -0.156 4.186 4.340 0.003 0.000 0.208 135 L C 2.560 179.539 176.870 0.181 0.000 1.077 135 L CA 1.226 56.182 54.840 0.194 0.000 0.747 135 L CB -0.307 41.906 42.059 0.256 0.000 0.896 135 L HN 0.018 nan 8.230 nan 0.000 0.432 136 K N -0.606 119.874 120.400 0.134 0.000 2.097 136 K HA -0.108 4.214 4.320 0.003 0.000 0.205 136 K C 2.054 178.739 176.600 0.143 0.000 1.050 136 K CA 0.969 57.327 56.287 0.119 0.000 0.938 136 K CB -0.146 32.376 32.500 0.036 0.000 0.718 136 K HN 0.070 nan 8.250 nan 0.000 0.442 137 V N 1.640 121.632 119.914 0.130 0.000 2.261 137 V HA -0.241 3.881 4.120 0.003 0.000 0.246 137 V C 2.227 178.409 176.094 0.146 0.000 1.047 137 V CA 1.667 64.076 62.300 0.181 0.000 1.015 137 V CB -0.414 31.475 31.823 0.111 0.000 0.642 137 V HN 0.288 nan 8.190 nan 0.000 0.446 138 R N 0.033 120.559 120.500 0.044 0.000 2.096 138 R HA -0.148 4.194 4.340 0.003 0.000 0.235 138 R C 2.366 178.680 176.300 0.023 0.000 1.127 138 R CA 1.258 57.324 56.100 -0.056 0.000 0.968 138 R CB -0.382 29.800 30.300 -0.196 0.000 0.861 138 R HN 0.507 nan 8.270 nan 0.000 0.440 139 K N 0.216 120.688 120.400 0.121 0.000 2.063 139 K HA -0.173 4.149 4.320 0.003 0.000 0.208 139 K C 1.957 178.639 176.600 0.136 0.000 1.048 139 K CA 1.537 57.909 56.287 0.141 0.000 0.928 139 K CB -0.312 32.285 32.500 0.162 0.000 0.713 139 K HN 0.089 nan 8.250 nan 0.000 0.442 140 F N 1.975 121.937 119.950 0.020 0.000 2.075 140 F HA -0.150 4.377 4.527 -0.001 0.000 0.297 140 F C 1.694 177.502 175.800 0.012 0.000 1.113 140 F CA 1.346 59.352 58.000 0.009 0.000 1.218 140 F CB -0.567 38.439 39.000 0.009 0.000 0.984 140 F HN -0.125 nan 8.300 nan 0.000 0.472 141 L N 0.059 120.984 121.223 -0.496 0.000 2.083 141 L HA -0.216 4.126 4.340 0.003 0.000 0.209 141 L C 2.597 179.277 176.870 -0.317 0.000 1.083 141 L CA 1.359 55.852 54.840 -0.579 0.000 0.752 141 L CB -0.692 41.130 42.059 -0.394 0.000 0.899 141 L HN 0.224 nan 8.230 nan 0.000 0.433 142 I N -0.211 120.242 120.570 -0.194 0.000 2.252 142 I HA -0.242 3.930 4.170 0.003 0.000 0.245 142 I C 2.712 178.792 176.117 -0.062 0.000 1.102 142 I CA 1.178 62.422 61.300 -0.092 0.000 1.385 142 I CB -0.350 37.664 38.000 0.023 0.000 1.064 142 I HN 0.185 nan 8.210 nan 0.000 0.414 143 A N -0.405 122.379 122.820 -0.060 0.000 1.970 143 A HA -0.105 4.217 4.320 0.003 0.000 0.216 143 A C 2.137 179.656 177.584 -0.107 0.000 1.170 143 A CA 1.085 53.099 52.037 -0.039 0.000 0.645 143 A CB -0.057 18.956 19.000 0.022 0.000 0.816 143 A HN 0.379 nan 8.150 nan 0.000 0.447 144 Q N -1.553 118.099 119.800 -0.246 0.000 2.316 144 Q HA 0.128 4.470 4.340 0.003 0.000 0.235 144 Q C -0.044 175.527 176.000 -0.716 0.000 0.863 144 Q CA 0.432 55.977 55.803 -0.431 0.000 0.939 144 Q CB 0.491 28.975 28.738 -0.424 0.000 1.108 144 Q HN 0.789 nan 8.270 nan 0.000 0.522 145 H N 0.612 119.561 119.070 -0.202 0.000 2.637 145 H HA 0.213 4.772 4.556 0.006 0.000 0.245 145 H C -0.224 175.137 175.328 0.055 0.000 1.190 145 H CA -0.159 55.829 56.048 -0.100 0.000 0.934 145 H CB 0.889 30.525 29.762 -0.210 0.000 1.950 145 H HN 0.039 nan 8.280 nan 0.000 0.614 146 Q N -0.368 119.474 119.800 0.069 0.000 2.450 146 Q HA -0.214 4.128 4.340 0.003 0.000 0.255 146 Q C 0.091 176.185 176.000 0.157 0.000 1.003 146 Q CA 0.274 56.122 55.803 0.075 0.000 1.097 146 Q CB -1.880 26.858 28.738 0.001 0.000 1.544 146 Q HN 0.326 nan 8.270 nan 0.000 0.531 147 L N 0.118 121.397 121.223 0.093 0.000 2.462 147 L HA 0.088 4.430 4.340 0.003 0.000 0.272 147 L C 0.436 177.220 176.870 -0.142 0.000 1.166 147 L CA 0.870 55.657 54.840 -0.089 0.000 0.880 147 L CB -0.435 41.315 42.059 -0.516 0.000 1.142 147 L HN 0.431 nan 8.230 nan 0.000 0.473 148 Y N 1.367 121.792 120.300 0.210 0.000 4.798 148 Y HA -0.327 4.224 4.550 0.002 0.000 0.237 148 Y C 1.132 177.092 175.900 0.101 0.000 1.017 148 Y CA 0.352 58.535 58.100 0.138 0.000 2.010 148 Y CB -2.063 36.439 38.460 0.070 0.000 1.582 148 Y HN 0.772 nan 8.280 nan 0.000 0.621 149 S N 1.097 116.907 115.700 0.182 0.000 2.593 149 S HA 0.451 4.924 4.470 0.003 0.000 0.269 149 S C 0.515 175.159 174.600 0.074 0.000 1.334 149 S CA -0.351 57.910 58.200 0.100 0.000 1.015 149 S CB 1.675 64.898 63.200 0.038 0.000 0.912 149 S HN 0.532 nan 8.310 nan 0.000 0.541 150 S N 0.716 116.448 115.700 0.054 0.000 2.549 150 S HA 0.539 5.011 4.470 0.003 0.000 0.279 150 S C 1.197 175.801 174.600 0.007 0.000 1.321 150 S CA -0.232 57.990 58.200 0.036 0.000 1.054 150 S CB -0.012 63.207 63.200 0.031 0.000 0.899 150 S HN 2.379 nan 8.310 nan 0.000 0.497 151 G N 1.021 109.819 108.800 -0.004 0.000 2.141 151 G HA2 -0.242 3.720 3.960 0.003 0.000 0.242 151 G HA3 -0.242 3.720 3.960 0.003 0.000 0.242 151 G C 0.088 174.945 174.900 -0.072 0.000 0.982 151 G CA 0.138 45.221 45.100 -0.029 0.000 0.662 151 G HN 1.341 nan 8.290 nan 0.000 0.527 152 S N -0.132 115.517 115.700 -0.086 0.000 2.541 152 S HA 0.654 5.126 4.470 0.003 0.000 0.283 152 S C 1.505 176.001 174.600 -0.173 0.000 1.196 152 S CA 0.745 58.813 58.200 -0.219 0.000 1.062 152 S CB 1.412 64.465 63.200 -0.245 0.000 1.009 152 S HN 1.329 nan 8.310 nan 0.000 0.502 153 S N 3.592 119.140 115.700 -0.254 0.000 2.556 153 S HA 0.218 4.690 4.470 0.003 0.000 0.216 153 S C 0.149 174.744 174.600 -0.009 0.000 0.970 153 S CA -0.520 57.618 58.200 -0.104 0.000 0.912 153 S CB -0.565 62.593 63.200 -0.071 0.000 0.790 153 S HN 0.758 nan 8.310 nan 0.000 0.504 154 Y N 3.000 123.308 120.300 0.014 0.000 2.597 154 Y HA 0.112 4.663 4.550 0.002 0.000 0.336 154 Y C 1.602 177.331 175.900 -0.285 0.000 1.216 154 Y CA -0.080 57.986 58.100 -0.056 0.000 1.463 154 Y CB 0.556 39.098 38.460 0.137 0.000 1.303 154 Y HN 0.360 nan 8.280 nan 0.000 0.576 155 K N -0.631 119.520 120.400 -0.416 0.000 2.558 155 K HA 0.261 4.583 4.320 0.003 0.000 0.215 155 K C -0.409 175.551 176.600 -1.067 0.000 1.298 155 K CA 0.028 55.894 56.287 -0.702 0.000 1.008 155 K CB 0.671 33.011 32.500 -0.266 0.000 1.073 155 K HN 0.466 nan 8.250 nan 0.000 0.606 156 S N -0.716 114.433 115.700 -0.919 0.000 2.596 156 S HA 0.861 5.333 4.470 0.003 0.000 0.270 156 S C -0.414 174.187 174.600 0.001 0.000 1.155 156 S CA -0.287 57.676 58.200 -0.394 0.000 0.827 156 S CB 2.101 65.214 63.200 -0.145 0.000 1.130 156 S HN 0.457 nan 8.310 nan 0.000 0.467 157 G N 0.327 109.285 108.800 0.262 0.000 2.338 157 G HA2 0.623 4.585 3.960 0.003 0.000 0.295 157 G HA3 0.623 4.585 3.960 0.003 0.000 0.295 157 G C -1.904 173.118 174.900 0.202 0.000 1.461 157 G CA -0.671 44.566 45.100 0.228 0.000 0.817 157 G HN 1.233 nan 8.290 nan 0.000 0.556 158 R N -1.161 119.414 120.500 0.126 0.000 2.663 158 R HA 0.724 5.066 4.340 0.003 0.000 0.267 158 R C -2.078 174.281 176.300 0.098 0.000 1.038 158 R CA -1.054 55.117 56.100 0.118 0.000 0.886 158 R CB 1.787 32.133 30.300 0.077 0.000 1.249 158 R HN 1.047 nan 8.270 nan 0.000 0.463 159 L N 2.040 123.341 121.223 0.129 0.000 2.319 159 L HA 0.560 4.902 4.340 0.003 0.000 0.281 159 L C -1.489 175.406 176.870 0.042 0.000 1.005 159 L CA -0.596 54.289 54.840 0.074 0.000 0.828 159 L CB 1.994 44.136 42.059 0.139 0.000 1.227 159 L HN 0.566 nan 8.230 nan 0.000 0.415 160 V N 5.648 125.541 119.914 -0.035 0.000 2.459 160 V HA 0.432 4.554 4.120 0.003 0.000 0.295 160 V C -0.485 175.549 176.094 -0.101 0.000 1.029 160 V CA -0.349 61.954 62.300 0.005 0.000 0.874 160 V CB 1.419 33.244 31.823 0.002 0.000 0.985 160 V HN 0.521 nan 8.190 nan 0.000 0.438 161 F N 3.161 123.128 119.950 0.028 0.000 2.375 161 F HA 0.315 4.843 4.527 0.002 0.000 0.362 161 F C 0.776 176.532 175.800 -0.074 0.000 1.129 161 F CA -0.243 57.707 58.000 -0.084 0.000 1.154 161 F CB 0.050 38.922 39.000 -0.213 0.000 1.205 161 F HN 0.547 nan 8.300 nan 0.000 0.513 162 H N 2.874 121.837 119.070 -0.179 0.000 3.014 162 H HA 0.187 4.745 4.556 0.003 0.000 0.266 162 H C 0.284 175.485 175.328 -0.212 0.000 1.455 162 H CA -0.730 55.167 56.048 -0.253 0.000 1.402 162 H CB 0.148 29.552 29.762 -0.596 0.000 1.626 162 H HN 0.678 nan 8.280 nan 0.000 0.520 163 T N 0.844 115.490 114.554 0.152 0.000 2.868 163 T HA -0.032 4.321 4.350 0.003 0.000 0.292 163 T C 1.087 175.867 174.700 0.133 0.000 1.028 163 T CA -0.848 61.314 62.100 0.104 0.000 1.059 163 T CB 0.879 69.837 68.868 0.150 0.000 0.991 163 T HN 0.717 nan 8.240 nan 0.000 0.531 164 N N -0.477 118.269 118.700 0.076 0.000 2.295 164 N HA 0.159 4.901 4.740 0.003 0.000 0.221 164 N C -0.478 175.076 175.510 0.073 0.000 1.129 164 N CA -0.594 52.496 53.050 0.067 0.000 0.836 164 N CB -0.118 38.389 38.487 0.034 0.000 1.040 164 N HN 0.799 nan 8.380 nan 0.000 0.494 165 D N -1.169 119.282 120.400 0.087 0.000 2.624 165 D HA 0.241 4.883 4.640 0.003 0.000 0.257 165 D C 0.256 176.598 176.300 0.071 0.000 1.167 165 D CA -0.783 53.261 54.000 0.072 0.000 1.086 165 D CB 0.011 40.854 40.800 0.071 0.000 1.210 165 D HN -0.208 nan 8.370 nan 0.000 0.631 166 N N -1.319 117.414 118.700 0.056 0.000 2.467 166 N HA 0.077 4.819 4.740 0.003 0.000 0.184 166 N C -0.287 175.250 175.510 0.046 0.000 1.106 166 N CA 0.093 53.170 53.050 0.046 0.000 0.892 166 N CB -0.071 38.436 38.487 0.033 0.000 0.969 166 N HN 0.463 nan 8.380 nan 0.000 0.454 167 S N -0.328 115.407 115.700 0.058 0.000 2.592 167 S HA 0.199 4.671 4.470 0.003 0.000 0.271 167 S C -0.071 174.567 174.600 0.063 0.000 1.326 167 S CA -0.858 57.376 58.200 0.058 0.000 1.024 167 S CB 1.249 64.492 63.200 0.071 0.000 0.921 167 S HN 0.009 nan 8.310 nan 0.000 0.527 168 D N 1.453 121.882 120.400 0.049 0.000 2.362 168 D HA 0.146 4.788 4.640 0.003 0.000 0.242 168 D C 0.021 176.365 176.300 0.073 0.000 1.132 168 D CA 0.108 54.130 54.000 0.037 0.000 0.907 168 D CB 0.543 41.352 40.800 0.015 0.000 1.195 168 D HN 0.527 nan 8.370 nan 0.000 0.429 169 K N 1.648 122.075 120.400 0.046 0.000 2.416 169 K HA 0.004 4.326 4.320 0.003 0.000 0.283 169 K C -0.111 176.570 176.600 0.134 0.000 1.037 169 K CA -0.090 56.251 56.287 0.091 0.000 0.995 169 K CB 0.384 32.876 32.500 -0.014 0.000 0.938 169 K HN 0.364 nan 8.250 nan 0.000 0.475 170 Y N 2.280 122.656 120.300 0.127 0.000 2.336 170 Y HA 0.106 4.658 4.550 0.003 0.000 0.331 170 Y C 0.170 176.166 175.900 0.161 0.000 1.211 170 Y CA 0.448 58.594 58.100 0.075 0.000 1.346 170 Y CB 0.826 39.318 38.460 0.053 0.000 1.271 170 Y HN 0.738 nan 8.280 nan 0.000 0.538 171 S N 3.829 119.221 115.700 -0.512 0.000 2.588 171 S HA 0.639 5.111 4.470 0.003 0.000 0.269 171 S C -1.593 172.717 174.600 -0.483 0.000 1.157 171 S CA -1.039 57.032 58.200 -0.214 0.000 0.824 171 S CB 1.114 64.276 63.200 -0.064 0.000 1.126 171 S HN 0.497 nan 8.310 nan 0.000 0.464 172 F N 0.970 120.979 119.950 0.099 0.000 2.522 172 F HA 0.490 5.021 4.527 0.005 0.000 0.324 172 F C 0.130 175.970 175.800 0.066 0.000 1.077 172 F CA -0.669 57.380 58.000 0.082 0.000 0.944 172 F CB 1.616 40.752 39.000 0.227 0.000 1.175 172 F HN 0.664 nan 8.300 nan 0.000 0.468 173 D N 3.264 123.823 120.400 0.266 0.000 2.313 173 D HA 0.188 4.830 4.640 0.003 0.000 0.239 173 D C 0.774 177.228 176.300 0.257 0.000 1.142 173 D CA 0.003 54.136 54.000 0.223 0.000 0.847 173 D CB 1.200 42.115 40.800 0.191 0.000 1.082 173 D HN 0.556 nan 8.370 nan 0.000 0.480 174 L N 3.022 124.381 121.223 0.227 0.000 2.456 174 L HA -0.056 4.286 4.340 0.003 0.000 0.224 174 L C 0.836 177.654 176.870 -0.087 0.000 1.148 174 L CA 0.605 55.495 54.840 0.083 0.000 0.825 174 L CB -0.206 41.864 42.059 0.018 0.000 0.937 174 L HN 0.377 nan 8.230 nan 0.000 0.450 175 F N -2.167 117.915 119.950 0.220 0.000 2.850 175 F HA 0.184 4.714 4.527 0.005 0.000 0.329 175 F C 0.325 176.217 175.800 0.153 0.000 1.182 175 F CA -0.987 57.128 58.000 0.190 0.000 1.270 175 F CB 0.078 39.172 39.000 0.158 0.000 0.979 175 F HN -0.124 nan 8.300 nan 0.000 0.506 176 Y N 1.293 121.678 120.300 0.142 0.000 2.402 176 Y HA 0.348 4.900 4.550 0.002 0.000 0.333 176 Y C 0.959 176.880 175.900 0.035 0.000 1.076 176 Y CA -0.628 57.520 58.100 0.080 0.000 1.299 176 Y CB 1.105 39.603 38.460 0.063 0.000 1.197 176 Y HN 0.037 nan 8.280 nan 0.000 0.517 177 V N 3.373 122.915 119.914 -0.620 0.000 3.477 177 V HA 0.429 4.551 4.120 0.003 0.000 0.297 177 V C 1.267 176.944 176.094 -0.695 0.000 1.433 177 V CA 0.282 62.278 62.300 -0.507 0.000 1.052 177 V CB -0.517 31.159 31.823 -0.245 0.000 0.895 177 V HN 1.207 nan 8.190 nan 0.000 0.438 178 G N 1.513 109.544 108.800 -1.283 0.000 2.684 178 G HA2 -0.397 3.565 3.960 0.003 0.000 0.332 178 G HA3 -0.397 3.565 3.960 0.003 0.000 0.332 178 G C 0.247 174.816 174.900 -0.551 0.000 1.306 178 G CA 1.503 46.108 45.100 -0.825 0.000 1.002 178 G HN 0.635 nan 8.290 nan 0.000 0.545 179 Y N 2.390 122.581 120.300 -0.183 0.000 2.583 179 Y HA 0.449 5.001 4.550 0.003 0.000 0.294 179 Y C 1.434 177.264 175.900 -0.117 0.000 1.170 179 Y CA 0.416 58.447 58.100 -0.115 0.000 1.265 179 Y CB 0.231 38.649 38.460 -0.070 0.000 1.119 179 Y HN 0.453 nan 8.280 nan 0.000 0.522 180 R N 1.227 121.679 120.500 -0.079 0.000 3.418 180 R HA -0.171 4.171 4.340 0.003 0.000 0.274 180 R C -1.383 174.877 176.300 -0.067 0.000 1.108 180 R CA 0.983 57.031 56.100 -0.087 0.000 0.741 180 R CB -2.292 27.976 30.300 -0.055 0.000 1.223 180 R HN 0.538 nan 8.270 nan 0.000 0.434 181 D N -2.358 117.989 120.400 -0.089 0.000 2.643 181 D HA 0.235 4.878 4.640 0.003 0.000 0.283 181 D C 0.354 176.531 176.300 -0.205 0.000 1.242 181 D CA -1.052 52.892 54.000 -0.094 0.000 0.863 181 D CB 0.540 41.329 40.800 -0.018 0.000 1.382 181 D HN -0.120 nan 8.370 nan 0.000 0.444 182 K N -0.213 120.053 120.400 -0.223 0.000 2.057 182 K HA -0.147 4.176 4.320 0.003 0.000 0.207 182 K C 1.643 178.108 176.600 -0.224 0.000 1.049 182 K CA 1.412 57.418 56.287 -0.469 0.000 0.931 182 K CB 0.028 32.423 32.500 -0.175 0.000 0.714 182 K HN 0.592 nan 8.250 nan 0.000 0.440 183 E N 0.985 121.165 120.200 -0.033 0.000 2.097 183 E HA -0.222 4.130 4.350 0.003 0.000 0.196 183 E C 1.932 178.475 176.600 -0.095 0.000 1.000 183 E CA 1.972 58.275 56.400 -0.161 0.000 0.804 183 E CB 0.093 29.741 29.700 -0.086 0.000 0.740 183 E HN 0.331 nan 8.360 nan 0.000 0.454 184 S N -0.118 115.557 115.700 -0.042 0.000 2.388 184 S HA -0.032 4.440 4.470 0.003 0.000 0.223 184 S C 2.080 176.700 174.600 0.035 0.000 1.034 184 S CA 0.594 58.817 58.200 0.038 0.000 0.963 184 S CB -0.385 62.926 63.200 0.185 0.000 0.827 184 S HN 0.285 nan 8.310 nan 0.000 0.481 185 I N 0.553 121.071 120.570 -0.087 0.000 2.315 185 I HA -0.057 4.115 4.170 0.003 0.000 0.248 185 I C 1.853 178.008 176.117 0.064 0.000 1.117 185 I CA 1.405 62.682 61.300 -0.039 0.000 1.404 185 I CB -0.337 37.510 38.000 -0.255 0.000 1.071 185 I HN 0.262 nan 8.210 nan 0.000 0.419 186 F N 0.511 120.446 119.950 -0.024 0.000 2.780 186 F HA -0.024 4.506 4.527 0.005 0.000 0.299 186 F C 2.301 177.905 175.800 -0.326 0.000 1.146 186 F CA -0.063 57.923 58.000 -0.023 0.000 1.428 186 F CB -0.059 39.168 39.000 0.378 0.000 1.115 186 F HN -0.039 nan 8.300 nan 0.000 0.583 187 K N 1.230 121.380 120.400 -0.415 0.000 2.360 187 K HA -0.122 4.200 4.320 0.003 0.000 0.201 187 K C 1.889 178.181 176.600 -0.515 0.000 1.046 187 K CA 0.933 56.611 56.287 -1.016 0.000 0.945 187 K CB -0.009 32.133 32.500 -0.597 0.000 0.750 187 K HN 0.305 nan 8.250 nan 0.000 0.464 188 V N -1.684 118.025 119.914 -0.341 0.000 3.078 188 V HA -0.164 3.958 4.120 0.003 0.000 0.265 188 V C 1.159 177.277 176.094 0.041 0.000 1.122 188 V CA 1.075 63.263 62.300 -0.187 0.000 1.141 188 V CB -1.041 30.687 31.823 -0.159 0.000 0.735 188 V HN 0.259 nan 8.190 nan 0.000 0.498 189 Y N -0.178 120.221 120.300 0.164 0.000 2.457 189 Y HA 0.289 4.843 4.550 0.005 0.000 0.263 189 Y C 2.374 178.399 175.900 0.208 0.000 1.164 189 Y CA 0.204 58.461 58.100 0.261 0.000 1.274 189 Y CB 0.123 38.739 38.460 0.260 0.000 1.097 189 Y HN 0.161 nan 8.280 nan 0.000 0.523 190 K N 1.237 121.750 120.400 0.188 0.000 2.209 190 K HA -0.198 4.124 4.320 0.003 0.000 0.204 190 K C 1.085 177.816 176.600 0.218 0.000 1.048 190 K CA 1.810 58.224 56.287 0.211 0.000 0.940 190 K CB -0.042 32.487 32.500 0.049 0.000 0.729 190 K HN 0.428 nan 8.250 nan 0.000 0.451 191 D N -0.445 120.074 120.400 0.198 0.000 2.371 191 D HA -0.159 4.483 4.640 0.003 0.000 0.221 191 D C 0.258 176.647 176.300 0.149 0.000 0.986 191 D CA 0.417 54.521 54.000 0.174 0.000 0.899 191 D CB -0.550 40.345 40.800 0.159 0.000 0.902 191 D HN 0.177 nan 8.370 nan 0.000 0.530 192 N N -0.497 118.308 118.700 0.175 0.000 2.708 192 N HA -0.268 4.474 4.740 0.003 0.000 0.249 192 N C -0.715 174.800 175.510 0.008 0.000 1.097 192 N CA 0.896 54.025 53.050 0.131 0.000 0.710 192 N CB -1.115 37.465 38.487 0.156 0.000 1.032 192 N HN 0.333 nan 8.380 nan 0.000 0.551 193 K N 0.551 120.899 120.400 -0.087 0.000 2.511 193 K HA 0.215 4.537 4.320 0.003 0.000 0.280 193 K C -0.202 176.102 176.600 -0.493 0.000 1.008 193 K CA 0.686 56.723 56.287 -0.416 0.000 1.050 193 K CB 0.298 32.285 32.500 -0.855 0.000 0.889 193 K HN 0.362 nan 8.250 nan 0.000 0.484 194 S N 2.729 118.064 115.700 -0.609 0.000 2.651 194 S HA 0.799 5.271 4.470 0.003 0.000 0.279 194 S C -1.081 173.079 174.600 -0.733 0.000 1.148 194 S CA -1.009 56.895 58.200 -0.494 0.000 0.837 194 S CB 0.754 63.855 63.200 -0.165 0.000 1.138 194 S HN 0.333 nan 8.310 nan 0.000 0.478 195 F N 0.746 120.614 119.950 -0.137 0.000 2.599 195 F HA 0.514 5.042 4.527 0.003 0.000 0.311 195 F C 0.246 176.018 175.800 -0.047 0.000 1.076 195 F CA -0.998 56.943 58.000 -0.098 0.000 0.937 195 F CB 1.455 40.401 39.000 -0.089 0.000 1.282 195 F HN 0.686 nan 8.300 nan 0.000 0.460 196 N N 1.862 120.667 118.700 0.175 0.000 2.470 196 N HA 0.039 4.782 4.740 0.003 0.000 0.268 196 N C 0.964 176.540 175.510 0.109 0.000 1.136 196 N CA 0.030 53.140 53.050 0.099 0.000 0.961 196 N CB 0.993 39.521 38.487 0.067 0.000 1.067 196 N HN 0.786 nan 8.380 nan 0.000 0.468 197 I N 3.197 123.811 120.570 0.074 0.000 2.248 197 I HA -0.244 3.928 4.170 0.003 0.000 0.248 197 I C 1.163 177.302 176.117 0.036 0.000 1.107 197 I CA 1.578 62.908 61.300 0.051 0.000 1.373 197 I CB -0.133 37.885 38.000 0.030 0.000 1.055 197 I HN 0.563 nan 8.210 nan 0.000 0.418 198 D N 0.185 120.607 120.400 0.037 0.000 2.363 198 D HA -0.071 4.571 4.640 0.003 0.000 0.226 198 D C 1.632 177.953 176.300 0.035 0.000 1.020 198 D CA 0.424 54.441 54.000 0.029 0.000 0.892 198 D CB 0.054 40.868 40.800 0.024 0.000 0.900 198 D HN 0.372 nan 8.370 nan 0.000 0.531 199 K N 0.179 120.610 120.400 0.052 0.000 2.361 199 K HA 0.203 4.525 4.320 0.003 0.000 0.194 199 K C 0.852 177.475 176.600 0.038 0.000 1.032 199 K CA -0.111 56.213 56.287 0.063 0.000 1.048 199 K CB 1.193 33.756 32.500 0.105 0.000 0.842 199 K HN 0.188 nan 8.250 nan 0.000 0.526 200 I N 1.314 121.882 120.570 -0.002 0.000 2.291 200 I HA 0.054 4.226 4.170 0.003 0.000 0.292 200 I C 1.460 177.556 176.117 -0.035 0.000 1.064 200 I CA -0.280 60.977 61.300 -0.071 0.000 1.269 200 I CB 1.418 39.339 38.000 -0.132 0.000 1.418 200 I HN 0.086 nan 8.210 nan 0.000 0.485 201 G N 6.156 114.929 108.800 -0.044 0.000 2.404 201 G HA2 -0.052 3.910 3.960 0.003 0.000 0.214 201 G HA3 -0.052 3.910 3.960 0.003 0.000 0.214 201 G C 0.532 175.485 174.900 0.088 0.000 1.189 201 G CA 0.597 45.704 45.100 0.012 0.000 0.789 201 G HN 0.738 nan 8.290 nan 0.000 0.533 202 H N -2.239 116.806 119.070 -0.042 0.000 2.917 202 H HA 0.435 4.993 4.556 0.003 0.000 0.299 202 H C -1.811 173.504 175.328 -0.022 0.000 1.418 202 H CA -1.109 54.916 56.048 -0.038 0.000 1.138 202 H CB 0.285 30.024 29.762 -0.039 0.000 1.830 202 H HN 0.053 nan 8.280 nan 0.000 0.514 203 L N 1.129 122.371 121.223 0.031 0.000 2.325 203 L HA 0.399 4.741 4.340 0.003 0.000 0.278 203 L C -0.650 176.294 176.870 0.123 0.000 1.023 203 L CA -0.787 54.002 54.840 -0.085 0.000 0.811 203 L CB 1.603 43.553 42.059 -0.182 0.000 1.249 203 L HN 0.463 nan 8.230 nan 0.000 0.431 204 D N 3.987 124.457 120.400 0.116 0.000 2.425 204 D HA 0.546 5.188 4.640 0.003 0.000 0.240 204 D C -0.539 175.888 176.300 0.213 0.000 1.080 204 D CA -0.063 54.127 54.000 0.317 0.000 0.836 204 D CB 2.439 43.447 40.800 0.347 0.000 1.125 204 D HN 0.253 nan 8.370 nan 0.000 0.525 205 I N 1.611 122.344 120.570 0.270 0.000 2.433 205 I HA 0.284 4.456 4.170 0.003 0.000 0.292 205 I C 0.074 176.342 176.117 0.252 0.000 1.001 205 I CA -0.666 60.738 61.300 0.173 0.000 1.119 205 I CB 1.863 39.914 38.000 0.085 0.000 1.289 205 I HN 0.034 nan 8.210 nan 0.000 0.438 206 E N 6.738 127.023 120.200 0.141 0.000 2.234 206 E HA 0.682 5.034 4.350 0.003 0.000 0.266 206 E C -1.228 175.385 176.600 0.021 0.000 0.877 206 E CA -0.619 55.846 56.400 0.108 0.000 0.758 206 E CB 3.074 32.796 29.700 0.037 0.000 1.170 206 E HN 0.416 nan 8.360 nan 0.000 0.415 207 I N 2.395 122.933 120.570 -0.053 0.000 2.499 207 I HA 0.378 4.550 4.170 0.003 0.000 0.288 207 I C -0.943 175.069 176.117 -0.176 0.000 1.048 207 I CA -0.679 60.514 61.300 -0.178 0.000 1.062 207 I CB 1.763 39.468 38.000 -0.490 0.000 1.238 207 I HN 0.382 nan 8.210 nan 0.000 0.426 208 D N 3.856 124.183 120.400 -0.121 0.000 2.645 208 D HA 0.480 5.122 4.640 0.003 0.000 0.228 208 D C -0.959 175.341 176.300 -0.001 0.000 1.148 208 D CA -0.405 53.570 54.000 -0.042 0.000 0.860 208 D CB 2.573 43.351 40.800 -0.036 0.000 1.548 208 D HN 0.330 nan 8.370 nan 0.000 0.460 209 S N 0.000 115.740 115.700 0.067 0.000 2.498 209 S HA 0.000 4.472 4.470 0.003 0.000 0.327 209 S CA 0.000 58.235 58.200 0.059 0.000 1.107 209 S CB 0.000 63.262 63.200 0.104 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517