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 1zg9_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGHL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.684 174.700 -0.026 0.000 1.109 5 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 5 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 6 G N 1.646 110.439 108.800 -0.012 0.000 3.129 6 G HA2 -0.002 3.958 3.960 0.000 0.000 0.385 6 G HA3 -0.002 3.958 3.960 0.000 0.000 0.385 6 G C -0.501 174.400 174.900 0.002 0.000 1.046 6 G CA -0.057 45.047 45.100 0.006 0.000 0.933 6 G HN 1.156 nan 8.290 nan 0.000 0.424 7 H N 1.581 120.609 119.070 -0.071 0.000 2.683 7 H HA 0.665 5.221 4.556 0.000 0.000 0.339 7 H C -0.138 175.100 175.328 -0.149 0.000 1.081 7 H CA 0.832 56.801 56.048 -0.133 0.000 1.432 7 H CB 1.632 31.312 29.762 -0.136 0.000 1.462 7 H HN 0.654 nan 8.280 nan 0.000 0.557 8 S N 4.064 119.287 115.700 -0.795 0.000 2.547 8 S HA 0.212 4.683 4.470 0.000 0.000 0.281 8 S C -0.221 173.994 174.600 -0.641 0.000 1.118 8 S CA -0.671 57.249 58.200 -0.466 0.000 0.947 8 S CB 0.670 63.758 63.200 -0.187 0.000 1.053 8 S HN 0.598 nan 8.310 nan 0.000 0.482 9 Y N 2.008 122.196 120.300 -0.188 0.000 2.561 9 Y HA 0.238 4.789 4.550 0.000 0.000 0.291 9 Y C 1.794 177.784 175.900 0.150 0.000 1.141 9 Y CA 0.489 58.581 58.100 -0.014 0.000 1.303 9 Y CB 0.328 38.777 38.460 -0.018 0.000 1.015 9 Y HN 0.677 nan 8.280 nan 0.000 0.547 10 E N 0.119 120.419 120.200 0.167 0.000 2.569 10 E HA 0.162 4.512 4.350 0.000 0.000 0.205 10 E C -0.235 176.318 176.600 -0.079 0.000 1.006 10 E CA 0.105 56.566 56.400 0.101 0.000 0.985 10 E CB 0.385 30.165 29.700 0.132 0.000 1.060 10 E HN 0.307 nan 8.360 nan 0.000 0.460 11 K N 0.198 120.507 120.400 -0.150 0.000 2.512 11 K HA 0.361 4.681 4.320 0.000 0.000 0.263 11 K C -1.319 175.173 176.600 -0.181 0.000 0.966 11 K CA -0.891 55.285 56.287 -0.186 0.000 0.851 11 K CB 1.607 34.065 32.500 -0.070 0.000 1.395 11 K HN -0.114 nan 8.250 nan 0.000 0.440 12 Y N 1.268 121.667 120.300 0.165 0.000 2.365 12 Y HA 0.181 4.731 4.550 0.000 0.000 0.340 12 Y C 0.379 176.437 175.900 0.264 0.000 1.016 12 Y CA -0.467 57.767 58.100 0.224 0.000 1.196 12 Y CB 0.449 39.113 38.460 0.339 0.000 1.167 12 Y HN 0.281 nan 8.280 nan 0.000 0.509 13 N N 3.491 122.321 118.700 0.216 0.000 2.443 13 N HA 0.127 4.867 4.740 0.000 0.000 0.295 13 N C -0.444 174.884 175.510 -0.302 0.000 1.076 13 N CA -0.648 52.371 53.050 -0.051 0.000 0.919 13 N CB 1.200 39.605 38.487 -0.137 0.000 1.176 13 N HN 0.665 nan 8.380 nan 0.000 0.487 14 N N 0.545 118.705 118.700 -0.899 0.000 2.347 14 N HA -0.036 4.704 4.740 0.000 0.000 0.253 14 N C 1.145 176.456 175.510 -0.331 0.000 1.274 14 N CA -0.521 51.759 53.050 -1.284 0.000 0.941 14 N CB 0.896 38.472 38.487 -1.518 0.000 1.200 14 N HN 0.669 nan 8.380 nan 0.000 0.514 15 W N 0.359 121.483 121.300 -0.294 0.000 2.335 15 W HA -0.248 4.412 4.660 0.000 0.000 0.311 15 W C 1.543 178.050 176.519 -0.019 0.000 1.213 15 W CA 2.018 59.359 57.345 -0.007 0.000 1.274 15 W CB 0.025 29.524 29.460 0.065 0.000 1.148 15 W HN 0.817 nan 8.180 nan 0.000 0.498 16 E N -0.353 119.705 120.200 -0.238 0.000 2.097 16 E HA -0.256 4.094 4.350 0.000 0.000 0.196 16 E C 1.883 178.300 176.600 -0.305 0.000 1.000 16 E CA 2.487 58.712 56.400 -0.293 0.000 0.804 16 E CB -0.465 29.148 29.700 -0.145 0.000 0.740 16 E HN 0.103 nan 8.360 nan 0.000 0.454 17 T N 1.090 115.495 114.554 -0.248 0.000 2.821 17 T HA -0.059 4.292 4.350 0.000 0.000 0.267 17 T C 1.928 176.558 174.700 -0.116 0.000 1.046 17 T CA 1.227 63.234 62.100 -0.155 0.000 1.139 17 T CB -0.128 68.658 68.868 -0.137 0.000 0.871 17 T HN 0.204 nan 8.240 nan 0.000 0.454 18 I N 0.943 121.400 120.570 -0.189 0.000 2.252 18 I HA -0.130 4.040 4.170 0.000 0.000 0.245 18 I C 2.732 178.705 176.117 -0.241 0.000 1.102 18 I CA 1.284 62.512 61.300 -0.121 0.000 1.385 18 I CB -0.347 37.638 38.000 -0.025 0.000 1.064 18 I HN 0.327 nan 8.210 nan 0.000 0.414 19 E N 1.523 121.283 120.200 -0.734 0.000 2.110 19 E HA -0.240 4.111 4.350 0.000 0.000 0.193 19 E C 2.235 178.601 176.600 -0.389 0.000 0.988 19 E CA 1.354 57.353 56.400 -0.669 0.000 0.804 19 E CB 0.002 29.218 29.700 -0.805 0.000 0.745 19 E HN 0.481 nan 8.360 nan 0.000 0.458 20 A N 0.372 123.025 122.820 -0.280 0.000 1.968 20 A HA -0.144 4.176 4.320 0.000 0.000 0.217 20 A C 1.805 179.285 177.584 -0.173 0.000 1.169 20 A CA 1.048 52.965 52.037 -0.199 0.000 0.638 20 A CB -0.991 17.925 19.000 -0.139 0.000 0.812 20 A HN 0.685 nan 8.150 nan 0.000 0.446 21 W N 1.854 122.957 121.300 -0.328 0.000 2.381 21 W HA -0.206 4.455 4.660 0.000 0.000 0.301 21 W C 2.362 178.692 176.519 -0.315 0.000 1.205 21 W CA 2.723 59.836 57.345 -0.387 0.000 1.285 21 W CB -0.511 28.620 29.460 -0.549 0.000 1.133 21 W HN 0.375 nan 8.180 nan 0.000 0.521 22 T N -1.151 113.171 114.554 -0.387 0.000 2.833 22 T HA -0.262 4.088 4.350 0.000 0.000 0.269 22 T C 1.828 176.179 174.700 -0.582 0.000 1.054 22 T CA 1.735 63.465 62.100 -0.618 0.000 1.135 22 T CB -0.495 68.127 68.868 -0.409 0.000 0.869 22 T HN 0.357 nan 8.240 nan 0.000 0.466 23 K N 0.629 120.746 120.400 -0.473 0.000 2.067 23 K HA -0.017 4.303 4.320 0.000 0.000 0.203 23 K C 2.669 179.075 176.600 -0.324 0.000 1.048 23 K CA 0.854 56.925 56.287 -0.361 0.000 0.954 23 K CB -0.220 32.106 32.500 -0.288 0.000 0.737 23 K HN 0.479 nan 8.250 nan 0.000 0.444 24 Q N 0.471 120.072 119.800 -0.331 0.000 2.050 24 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 24 Q C 1.990 177.792 176.000 -0.331 0.000 0.980 24 Q CA 1.600 57.237 55.803 -0.277 0.000 0.840 24 Q CB -0.030 28.574 28.738 -0.224 0.000 0.898 24 Q HN 0.235 nan 8.270 nan 0.000 0.424 25 V N 0.315 119.900 119.914 -0.547 0.000 2.594 25 V HA -0.216 3.904 4.120 0.000 0.000 0.253 25 V C 1.839 177.710 176.094 -0.372 0.000 1.069 25 V CA 2.218 64.203 62.300 -0.525 0.000 1.082 25 V CB -0.361 30.905 31.823 -0.927 0.000 0.680 25 V HN 0.545 nan 8.190 nan 0.000 0.469 26 T N -0.020 114.313 114.554 -0.369 0.000 2.770 26 T HA -0.124 4.226 4.350 0.000 0.000 0.258 26 T C 2.046 176.639 174.700 -0.178 0.000 1.039 26 T CA 1.710 63.660 62.100 -0.251 0.000 1.143 26 T CB -0.315 68.407 68.868 -0.242 0.000 0.866 26 T HN 0.769 nan 8.240 nan 0.000 0.428 27 S N 1.982 117.577 115.700 -0.175 0.000 2.382 27 S HA -0.123 4.348 4.470 0.000 0.000 0.228 27 S C 1.825 176.360 174.600 -0.108 0.000 1.027 27 S CA 1.086 59.211 58.200 -0.125 0.000 0.991 27 S CB -0.495 62.634 63.200 -0.117 0.000 0.823 27 S HN 0.546 nan 8.310 nan 0.000 0.469 28 E N 1.540 121.665 120.200 -0.125 0.000 2.347 28 E HA 0.066 4.416 4.350 0.000 0.000 0.196 28 E C -0.023 176.526 176.600 -0.085 0.000 1.008 28 E CA 0.459 56.800 56.400 -0.097 0.000 0.852 28 E CB 0.000 29.639 29.700 -0.102 0.000 0.783 28 E HN 0.567 nan 8.360 nan 0.000 0.505 29 N N 0.405 119.043 118.700 -0.103 0.000 2.672 29 N HA 0.074 4.814 4.740 0.000 0.000 0.295 29 N C -2.296 173.160 175.510 -0.090 0.000 1.924 29 N CA -0.639 52.357 53.050 -0.089 0.000 0.851 29 N CB 1.243 39.671 38.487 -0.099 0.000 1.281 29 N HN 0.079 nan 8.380 nan 0.000 0.494 30 P HA -0.115 nan 4.420 nan 0.000 0.225 30 P C 0.621 177.885 177.300 -0.060 0.000 1.148 30 P CA 1.178 64.239 63.100 -0.066 0.000 0.779 30 P CB 0.330 31.998 31.700 -0.054 0.000 0.780 31 D N -1.179 119.182 120.400 -0.064 0.000 2.333 31 D HA -0.033 4.608 4.640 0.000 0.000 0.208 31 D C 1.496 177.728 176.300 -0.113 0.000 0.984 31 D CA 0.397 54.356 54.000 -0.070 0.000 0.873 31 D CB -0.363 40.406 40.800 -0.052 0.000 0.935 31 D HN 0.126 nan 8.370 nan 0.000 0.521 32 L N -0.258 120.889 121.223 -0.126 0.000 2.840 32 L HA 0.428 4.768 4.340 0.000 0.000 0.249 32 L C 0.185 176.990 176.870 -0.108 0.000 1.119 32 L CA 0.038 54.780 54.840 -0.163 0.000 0.930 32 L CB 0.665 42.601 42.059 -0.206 0.000 1.295 32 L HN -0.054 nan 8.230 nan 0.000 0.534 33 I N -1.510 119.004 120.570 -0.093 0.000 2.647 33 I HA 0.404 4.574 4.170 0.000 0.000 0.295 33 I C -0.434 175.644 176.117 -0.065 0.000 1.078 33 I CA -0.263 60.990 61.300 -0.079 0.000 1.048 33 I CB 2.288 40.219 38.000 -0.114 0.000 1.239 33 I HN -0.253 nan 8.210 nan 0.000 0.421 34 S N 4.534 120.214 115.700 -0.033 0.000 2.521 34 S HA 0.547 5.017 4.470 0.000 0.000 0.295 34 S C -0.856 173.750 174.600 0.010 0.000 1.098 34 S CA -0.705 57.491 58.200 -0.006 0.000 0.999 34 S CB 2.276 65.498 63.200 0.036 0.000 1.034 34 S HN 0.488 nan 8.310 nan 0.000 0.483 35 R N 1.905 122.404 120.500 -0.002 0.000 2.562 35 R HA 0.709 5.050 4.340 0.000 0.000 0.298 35 R C -0.828 175.525 176.300 0.089 0.000 0.961 35 R CA -0.250 55.861 56.100 0.018 0.000 0.881 35 R CB 1.410 31.658 30.300 -0.087 0.000 1.159 35 R HN 0.875 nan 8.270 nan 0.000 0.450 36 T N -0.549 114.103 114.554 0.162 0.000 2.812 36 T HA 0.765 5.115 4.350 0.000 0.000 0.294 36 T C -1.143 173.715 174.700 0.264 0.000 1.159 36 T CA -0.869 61.347 62.100 0.194 0.000 1.008 36 T CB 1.757 70.727 68.868 0.170 0.000 1.289 36 T HN 0.587 nan 8.240 nan 0.000 0.514 37 A N 0.820 123.758 122.820 0.197 0.000 2.343 37 A HA 0.728 5.048 4.320 0.000 0.000 0.316 37 A C 0.843 178.471 177.584 0.072 0.000 1.104 37 A CA -1.107 50.987 52.037 0.094 0.000 0.768 37 A CB 0.408 19.412 19.000 0.007 0.000 1.213 37 A HN 1.231 nan 8.150 nan 0.000 0.456 38 I N -0.218 120.379 120.570 0.044 0.000 3.883 38 I HA 0.575 4.745 4.170 0.000 0.000 0.326 38 I C 0.573 176.719 176.117 0.049 0.000 1.283 38 I CA 0.342 61.690 61.300 0.079 0.000 1.161 38 I CB 0.128 38.178 38.000 0.083 0.000 1.012 38 I HN 0.718 nan 8.210 nan 0.000 0.421 39 G N 0.983 109.783 108.800 0.001 0.000 2.313 39 G HA2 0.382 4.342 3.960 0.000 0.000 0.296 39 G HA3 0.382 4.342 3.960 0.000 0.000 0.296 39 G C -1.035 173.832 174.900 -0.056 0.000 1.356 39 G CA -0.075 45.014 45.100 -0.018 0.000 0.833 39 G HN 0.230 nan 8.290 nan 0.000 0.552 40 T N -1.821 112.701 114.554 -0.053 0.000 2.912 40 T HA 0.764 5.114 4.350 0.000 0.000 0.288 40 T C 0.692 175.357 174.700 -0.060 0.000 1.030 40 T CA 0.273 62.333 62.100 -0.067 0.000 1.020 40 T CB 1.548 70.385 68.868 -0.052 0.000 1.056 40 T HN 1.488 nan 8.240 nan 0.000 0.480 41 T N -0.276 114.237 114.554 -0.068 0.000 2.788 41 T HA 0.333 4.684 4.350 0.000 0.000 0.280 41 T C 0.912 175.631 174.700 0.031 0.000 0.984 41 T CA -0.770 61.313 62.100 -0.029 0.000 0.972 41 T CB 0.219 69.049 68.868 -0.062 0.000 1.039 41 T HN 0.505 nan 8.240 nan 0.000 0.530 42 F N 0.494 120.405 119.950 -0.065 0.000 2.192 42 F HA 0.072 4.599 4.527 0.000 0.000 0.301 42 F C 1.568 177.345 175.800 -0.038 0.000 1.079 42 F CA 1.382 59.354 58.000 -0.046 0.000 1.303 42 F CB -0.319 38.660 39.000 -0.035 0.000 1.024 42 F HN 0.411 nan 8.300 nan 0.000 0.494 43 L N -0.386 120.860 121.223 0.038 0.000 2.728 43 L HA 0.325 4.665 4.340 0.000 0.000 0.235 43 L C 1.478 178.315 176.870 -0.054 0.000 1.197 43 L CA 0.438 55.254 54.840 -0.040 0.000 0.992 43 L CB -0.519 41.575 42.059 0.058 0.000 1.263 43 L HN 0.345 nan 8.230 nan 0.000 0.484 44 G N -0.400 108.358 108.800 -0.070 0.000 2.159 44 G HA2 -0.257 3.704 3.960 0.000 0.000 0.256 44 G HA3 -0.257 3.704 3.960 0.000 0.000 0.256 44 G C 0.214 175.106 174.900 -0.013 0.000 0.977 44 G CA -0.255 44.817 45.100 -0.047 0.000 0.652 44 G HN 0.410 nan 8.290 nan 0.000 0.531 45 N N 0.492 119.175 118.700 -0.029 0.000 2.503 45 N HA 0.215 4.955 4.740 0.000 0.000 0.267 45 N C 0.024 175.492 175.510 -0.071 0.000 1.214 45 N CA -0.065 52.978 53.050 -0.011 0.000 0.959 45 N CB 0.334 38.732 38.487 -0.149 0.000 1.142 45 N HN 0.481 nan 8.380 nan 0.000 0.455 46 N N 0.735 119.401 118.700 -0.056 0.000 2.419 46 N HA 0.270 5.010 4.740 0.000 0.000 0.264 46 N C -0.312 174.891 175.510 -0.512 0.000 1.031 46 N CA -0.308 52.553 53.050 -0.314 0.000 0.951 46 N CB 1.220 39.427 38.487 -0.468 0.000 1.101 46 N HN 0.355 nan 8.380 nan 0.000 0.488 47 I N 3.899 124.261 120.570 -0.346 0.000 2.260 47 I HA 0.096 4.266 4.170 0.000 0.000 0.297 47 I C -0.388 175.627 176.117 -0.170 0.000 1.143 47 I CA -0.370 60.803 61.300 -0.211 0.000 1.271 47 I CB -0.550 37.387 38.000 -0.105 0.000 1.461 47 I HN 0.372 nan 8.210 nan 0.000 0.530 48 Y N 5.881 126.312 120.300 0.217 0.000 2.326 48 Y HA 0.424 4.974 4.550 0.000 0.000 0.333 48 Y C 0.037 176.009 175.900 0.119 0.000 1.240 48 Y CA -0.590 57.612 58.100 0.170 0.000 1.365 48 Y CB 0.685 39.267 38.460 0.204 0.000 1.289 48 Y HN 0.401 nan 8.280 nan 0.000 0.548 49 L N 3.395 124.766 121.223 0.246 0.000 2.436 49 L HA 0.558 4.898 4.340 0.000 0.000 0.268 49 L C -1.689 175.266 176.870 0.141 0.000 0.974 49 L CA -0.494 54.421 54.840 0.124 0.000 0.826 49 L CB 1.359 43.399 42.059 -0.032 0.000 1.291 49 L HN 0.522 nan 8.230 nan 0.000 0.406 50 L N 4.542 125.839 121.223 0.122 0.000 2.295 50 L HA 0.516 4.856 4.340 0.000 0.000 0.285 50 L C -0.080 176.859 176.870 0.115 0.000 1.035 50 L CA -0.594 54.297 54.840 0.085 0.000 0.806 50 L CB 1.425 43.507 42.059 0.039 0.000 1.214 50 L HN 0.582 nan 8.230 nan 0.000 0.426 51 K N 3.402 123.855 120.400 0.088 0.000 2.292 51 K HA 0.431 4.751 4.320 0.000 0.000 0.270 51 K C -1.251 175.341 176.600 -0.013 0.000 1.062 51 K CA -0.479 55.813 56.287 0.009 0.000 0.916 51 K CB 1.127 33.658 32.500 0.050 0.000 1.166 51 K HN 0.362 nan 8.250 nan 0.000 0.458 52 V N 3.076 123.007 119.914 0.029 0.000 2.370 52 V HA 0.733 4.854 4.120 0.000 0.000 0.279 52 V C 0.441 176.592 176.094 0.095 0.000 1.029 52 V CA -0.429 61.920 62.300 0.080 0.000 0.870 52 V CB 0.939 32.873 31.823 0.186 0.000 0.984 52 V HN 0.986 nan 8.190 nan 0.000 0.451 53 G N 3.752 112.546 108.800 -0.009 0.000 2.347 53 G HA2 0.343 4.303 3.960 0.000 0.000 0.303 53 G HA3 0.343 4.303 3.960 0.000 0.000 0.303 53 G C -1.543 173.274 174.900 -0.138 0.000 1.481 53 G CA -1.101 43.973 45.100 -0.043 0.000 0.914 53 G HN 0.628 nan 8.290 nan 0.000 0.638 54 K N 1.203 121.497 120.400 -0.177 0.000 2.312 54 K HA 0.559 4.880 4.320 0.000 0.000 0.287 54 K C -2.200 174.355 176.600 -0.075 0.000 1.062 54 K CA -1.525 54.658 56.287 -0.173 0.000 0.934 54 K CB 0.673 33.071 32.500 -0.170 0.000 1.027 54 K HN 0.194 nan 8.250 nan 0.000 0.478 55 P HA 0.059 nan 4.420 nan 0.000 0.261 55 P C -0.599 176.694 177.300 -0.012 0.000 1.183 55 P CA 0.133 63.216 63.100 -0.028 0.000 0.761 55 P CB 0.978 32.665 31.700 -0.021 0.000 0.785 56 G N 3.386 112.184 108.800 -0.002 0.000 2.682 56 G HA2 0.640 4.600 3.960 0.000 0.000 0.290 56 G HA3 0.640 4.600 3.960 0.000 0.000 0.290 56 G C -3.085 171.823 174.900 0.013 0.000 1.425 56 G CA -1.018 44.086 45.100 0.006 0.000 0.807 56 G HN 0.321 nan 8.290 nan 0.000 0.482 57 P HA 0.266 nan 4.420 nan 0.000 0.288 57 P C -0.514 176.799 177.300 0.021 0.000 1.267 57 P CA -0.409 62.703 63.100 0.019 0.000 0.815 57 P CB 1.043 32.752 31.700 0.015 0.000 0.989 58 N N 0.243 118.959 118.700 0.027 0.000 2.701 58 N HA -0.182 4.559 4.740 0.000 0.000 0.250 58 N C -0.371 175.157 175.510 0.031 0.000 1.046 58 N CA 1.057 54.125 53.050 0.030 0.000 0.733 58 N CB -1.456 37.044 38.487 0.023 0.000 0.973 58 N HN 0.605 nan 8.380 nan 0.000 0.541 59 K N 1.105 121.523 120.400 0.031 0.000 2.350 59 K HA 0.227 4.548 4.320 0.000 0.000 0.279 59 K C -1.594 175.027 176.600 0.035 0.000 1.027 59 K CA -0.954 55.346 56.287 0.022 0.000 0.969 59 K CB 0.715 33.218 32.500 0.005 0.000 0.954 59 K HN 0.098 nan 8.250 nan 0.000 0.474 60 P HA 0.245 nan 4.420 nan 0.000 0.279 60 P C -1.198 176.121 177.300 0.033 0.000 1.282 60 P CA -0.507 62.621 63.100 0.047 0.000 0.788 60 P CB 0.997 32.720 31.700 0.039 0.000 1.139 61 A N -0.304 122.564 122.820 0.080 0.000 2.593 61 A HA 0.738 5.058 4.320 0.000 0.000 0.290 61 A C -1.241 176.417 177.584 0.123 0.000 1.126 61 A CA -0.701 51.376 52.037 0.067 0.000 0.695 61 A CB 1.024 20.160 19.000 0.227 0.000 1.290 61 A HN 0.408 nan 8.150 nan 0.000 0.414 62 I N 0.691 121.305 120.570 0.072 0.000 2.436 62 I HA 0.382 4.552 4.170 0.000 0.000 0.289 62 I C -1.269 175.087 176.117 0.397 0.000 1.010 62 I CA -0.256 61.160 61.300 0.193 0.000 1.098 62 I CB 1.744 39.761 38.000 0.030 0.000 1.266 62 I HN 0.644 nan 8.210 nan 0.000 0.434 63 F N 7.990 128.163 119.950 0.371 0.000 2.415 63 F HA 0.631 5.158 4.527 0.000 0.000 0.348 63 F C -0.308 175.644 175.800 0.252 0.000 1.119 63 F CA -0.500 57.758 58.000 0.429 0.000 1.069 63 F CB 1.242 40.567 39.000 0.542 0.000 1.124 63 F HN 0.386 nan 8.300 nan 0.000 0.472 64 M N 6.925 126.403 119.600 -0.205 0.000 2.263 64 M HA 0.361 4.841 4.480 0.000 0.000 0.295 64 M C -2.140 174.029 176.300 -0.218 0.000 1.028 64 M CA -0.452 54.754 55.300 -0.156 0.000 0.921 64 M CB 1.561 34.051 32.600 -0.183 0.000 1.601 64 M HN 0.701 nan 8.290 nan 0.000 0.440 65 D N 3.394 123.785 120.400 -0.016 0.000 2.527 65 D HA 0.715 5.355 4.640 0.000 0.000 0.233 65 D C -1.406 174.948 176.300 0.091 0.000 1.063 65 D CA -0.473 53.594 54.000 0.111 0.000 0.880 65 D CB 1.916 42.981 40.800 0.441 0.000 1.457 65 D HN 0.657 nan 8.370 nan 0.000 0.475 66 c N -0.217 118.429 118.600 0.076 0.000 2.971 66 c HA 0.905 5.475 4.570 0.000 0.000 0.310 66 c C 1.093 175.092 174.090 -0.152 0.000 1.285 66 c CA -0.001 56.315 56.329 -0.023 0.000 1.593 66 c CB 0.948 43.459 42.510 0.002 0.000 2.076 66 c HN 1.155 nan 8.230 nan 0.000 0.472 67 G N 0.416 108.941 108.800 -0.459 0.000 2.221 67 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 67 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 67 G C 0.248 175.075 174.900 -0.122 0.000 1.041 67 G CA 0.473 45.157 45.100 -0.693 0.000 0.807 67 G HN 0.669 nan 8.290 nan 0.000 0.502 68 F N 0.283 120.062 119.950 -0.286 0.000 2.146 68 F HA 0.154 4.682 4.527 0.000 0.000 0.298 68 F C 1.850 177.537 175.800 -0.189 0.000 1.096 68 F CA 1.587 59.446 58.000 -0.236 0.000 1.275 68 F CB 0.058 38.829 39.000 -0.381 0.000 1.008 68 F HN 0.430 nan 8.300 nan 0.000 0.480 69 H N -1.564 117.659 119.070 0.255 0.000 2.504 69 H HA 0.458 5.014 4.556 0.000 0.000 0.322 69 H C 0.937 176.466 175.328 0.334 0.000 1.055 69 H CA -0.218 55.980 56.048 0.250 0.000 1.231 69 H CB 1.554 31.458 29.762 0.237 0.000 1.417 69 H HN 0.109 nan 8.280 nan 0.000 0.472 70 A N 4.089 127.206 122.820 0.494 0.000 1.869 70 A HA -0.287 4.033 4.320 0.000 0.000 0.218 70 A C 2.231 180.240 177.584 0.708 0.000 1.203 70 A CA 2.099 54.520 52.037 0.640 0.000 0.638 70 A CB -0.469 18.903 19.000 0.620 0.000 0.831 70 A HN 0.914 nan 8.150 nan 0.000 0.450 71 R N 0.254 120.977 120.500 0.371 0.000 2.285 71 R HA -0.040 4.300 4.340 0.000 0.000 0.213 71 R C -0.112 176.318 176.300 0.217 0.000 1.068 71 R CA 1.232 57.402 56.100 0.117 0.000 1.004 71 R CB -0.468 29.659 30.300 -0.288 0.000 0.873 71 R HN 0.586 nan 8.270 nan 0.000 0.467 72 E N 1.031 121.517 120.200 0.477 0.000 2.261 72 E HA -0.018 4.332 4.350 0.000 0.000 0.308 72 E C -0.188 176.863 176.600 0.751 0.000 1.400 72 E CA -0.546 56.211 56.400 0.595 0.000 1.542 72 E CB -0.014 30.011 29.700 0.541 0.000 1.369 72 E HN 0.341 nan 8.360 nan 0.000 0.493 73 W N 0.441 121.908 121.300 0.279 0.000 2.325 73 W HA -0.200 4.460 4.660 0.000 0.000 0.299 73 W C 1.857 178.596 176.519 0.367 0.000 1.215 73 W CA 0.242 57.661 57.345 0.124 0.000 1.244 73 W CB -0.618 28.550 29.460 -0.487 0.000 1.140 73 W HN 0.409 nan 8.180 nan 0.000 0.523 74 I N 0.405 121.338 120.570 0.604 0.000 2.567 74 I HA -0.254 3.916 4.170 0.000 0.000 0.257 74 I C 2.628 179.057 176.117 0.520 0.000 1.184 74 I CA 1.921 63.593 61.300 0.621 0.000 1.451 74 I CB -0.916 37.358 38.000 0.457 0.000 1.089 74 I HN -0.069 nan 8.210 nan 0.000 0.441 75 S N -0.135 115.868 115.700 0.505 0.000 2.355 75 S HA -0.238 4.232 4.470 0.000 0.000 0.222 75 S C 2.102 176.889 174.600 0.312 0.000 1.031 75 S CA 1.547 59.960 58.200 0.355 0.000 0.993 75 S CB -0.540 62.790 63.200 0.217 0.000 0.859 75 S HN 0.633 nan 8.310 nan 0.000 0.453 76 H N 1.590 120.782 119.070 0.203 0.000 2.387 76 H HA 0.247 4.803 4.556 0.000 0.000 0.299 76 H C 2.490 177.897 175.328 0.133 0.000 1.090 76 H CA 1.298 57.394 56.048 0.079 0.000 1.332 76 H CB -0.892 28.784 29.762 -0.143 0.000 1.386 76 H HN 0.538 nan 8.280 nan 0.000 0.516 77 A N 0.600 123.667 122.820 0.412 0.000 1.978 77 A HA -0.191 4.129 4.320 0.000 0.000 0.220 77 A C 2.140 179.914 177.584 0.316 0.000 1.170 77 A CA 1.450 53.688 52.037 0.334 0.000 0.636 77 A CB -0.966 18.276 19.000 0.403 0.000 0.810 77 A HN 0.407 nan 8.150 nan 0.000 0.448 78 F N 0.285 120.372 119.950 0.228 0.000 2.102 78 F HA -0.209 4.318 4.527 0.000 0.000 0.298 78 F C 2.500 178.456 175.800 0.260 0.000 1.105 78 F CA 1.440 59.566 58.000 0.209 0.000 1.239 78 F CB -0.821 38.250 39.000 0.119 0.000 0.991 78 F HN 0.295 nan 8.300 nan 0.000 0.474 79 c N 0.440 119.040 118.600 -0.000 0.000 2.413 79 c HA -0.215 4.355 4.570 0.000 0.000 0.277 79 c C 2.751 176.881 174.090 0.066 0.000 1.265 79 c CA 1.437 57.749 56.329 -0.028 0.000 1.752 79 c CB -1.277 41.279 42.510 0.078 0.000 1.998 79 c HN 0.569 nan 8.230 nan 0.000 0.489 80 Q N -1.244 118.553 119.800 -0.005 0.000 2.046 80 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 80 Q C 2.288 178.474 176.000 0.310 0.000 0.975 80 Q CA 1.541 57.270 55.803 -0.123 0.000 0.836 80 Q CB -0.307 28.114 28.738 -0.528 0.000 0.896 80 Q HN 0.830 nan 8.270 nan 0.000 0.428 81 W N 0.742 122.087 121.300 0.074 0.000 2.335 81 W HA -0.251 4.409 4.660 0.000 0.000 0.311 81 W C 1.891 178.311 176.519 -0.165 0.000 1.213 81 W CA 1.313 58.645 57.345 -0.021 0.000 1.274 81 W CB -0.497 28.935 29.460 -0.047 0.000 1.148 81 W HN 0.160 nan 8.180 nan 0.000 0.498 82 F N 1.163 120.998 119.950 -0.192 0.000 2.069 82 F HA -0.294 4.233 4.527 0.000 0.000 0.298 82 F C 2.275 177.977 175.800 -0.164 0.000 1.113 82 F CA 2.821 60.647 58.000 -0.291 0.000 1.214 82 F CB -0.937 37.733 39.000 -0.550 0.000 0.978 82 F HN -0.307 nan 8.300 nan 0.000 0.474 83 V N 1.181 121.162 119.914 0.111 0.000 2.282 83 V HA -0.360 3.761 4.120 0.000 0.000 0.249 83 V C 2.611 178.651 176.094 -0.091 0.000 1.057 83 V CA 2.454 64.808 62.300 0.091 0.000 1.032 83 V CB -0.873 31.194 31.823 0.406 0.000 0.645 83 V HN 0.388 nan 8.190 nan 0.000 0.447 84 R N -0.284 120.139 120.500 -0.128 0.000 2.075 84 R HA -0.159 4.181 4.340 0.000 0.000 0.232 84 R C 2.319 178.386 176.300 -0.387 0.000 1.126 84 R CA 1.454 57.356 56.100 -0.329 0.000 0.963 84 R CB -0.148 29.663 30.300 -0.814 0.000 0.858 84 R HN 0.476 nan 8.270 nan 0.000 0.435 85 E N 0.449 120.376 120.200 -0.455 0.000 2.110 85 E HA -0.160 4.190 4.350 0.000 0.000 0.193 85 E C 1.846 178.270 176.600 -0.293 0.000 0.988 85 E CA 1.310 57.493 56.400 -0.362 0.000 0.804 85 E CB -0.256 29.268 29.700 -0.294 0.000 0.745 85 E HN 0.466 nan 8.360 nan 0.000 0.458 86 A N 1.197 123.774 122.820 -0.406 0.000 1.858 86 A HA -0.149 4.171 4.320 0.000 0.000 0.216 86 A C 2.531 180.053 177.584 -0.102 0.000 1.190 86 A CA 2.112 53.967 52.037 -0.303 0.000 0.617 86 A CB -0.824 17.896 19.000 -0.468 0.000 0.827 86 A HN 0.212 nan 8.150 nan 0.000 0.443 87 V N -2.282 117.565 119.914 -0.112 0.000 2.809 87 V HA -0.063 4.057 4.120 0.000 0.000 0.256 87 V C 2.162 178.264 176.094 0.012 0.000 1.080 87 V CA 1.590 63.869 62.300 -0.036 0.000 1.102 87 V CB -0.792 30.992 31.823 -0.065 0.000 0.705 87 V HN 0.432 nan 8.190 nan 0.000 0.475 88 L N 1.434 122.628 121.223 -0.048 0.000 2.095 88 L HA -0.030 4.310 4.340 0.000 0.000 0.204 88 L C 2.761 179.665 176.870 0.058 0.000 1.080 88 L CA 1.926 56.748 54.840 -0.030 0.000 0.759 88 L CB -0.663 41.321 42.059 -0.126 0.000 0.914 88 L HN 0.594 nan 8.230 nan 0.000 0.439 89 T N -4.126 110.452 114.554 0.041 0.000 3.107 89 T HA -0.077 4.273 4.350 0.000 0.000 0.249 89 T C 0.458 175.218 174.700 0.099 0.000 1.096 89 T CA -0.278 61.880 62.100 0.096 0.000 1.012 89 T CB -0.476 68.404 68.868 0.021 0.000 0.977 89 T HN 0.092 nan 8.240 nan 0.000 0.527 90 Y N 2.288 122.594 120.300 0.010 0.000 2.605 90 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 90 Y C 1.364 177.172 175.900 -0.154 0.000 1.111 90 Y CA 0.491 58.558 58.100 -0.056 0.000 1.422 90 Y CB -0.219 38.213 38.460 -0.047 0.000 1.193 90 Y HN 0.382 nan 8.280 nan 0.000 0.526 91 G N 3.814 111.972 108.800 -1.070 0.000 2.213 91 G HA2 -0.330 3.630 3.960 0.000 0.000 0.226 91 G HA3 -0.330 3.630 3.960 0.000 0.000 0.226 91 G C 0.316 174.496 174.900 -1.200 0.000 0.992 91 G CA 0.482 44.898 45.100 -1.139 0.000 0.632 91 G HN 0.675 nan 8.290 nan 0.000 0.511 92 Y N -0.214 119.939 120.300 -0.244 0.000 2.736 92 Y HA 0.441 4.991 4.550 0.000 0.000 0.272 92 Y C 1.234 177.046 175.900 -0.147 0.000 1.118 92 Y CA 0.208 58.211 58.100 -0.161 0.000 1.248 92 Y CB 0.511 38.901 38.460 -0.117 0.000 1.437 92 Y HN 0.157 nan 8.280 nan 0.000 0.481 93 E N 1.873 122.065 120.200 -0.014 0.000 2.152 93 E HA 0.091 4.441 4.350 0.000 0.000 0.285 93 E C 0.929 177.433 176.600 -0.159 0.000 1.043 93 E CA 0.377 56.747 56.400 -0.050 0.000 0.839 93 E CB 1.504 31.195 29.700 -0.016 0.000 1.069 93 E HN 0.400 nan 8.360 nan 0.000 0.399 94 S N 5.257 120.840 115.700 -0.195 0.000 2.359 94 S HA -0.250 4.220 4.470 0.000 0.000 0.223 94 S C 1.574 175.906 174.600 -0.446 0.000 1.039 94 S CA 1.240 59.249 58.200 -0.319 0.000 1.042 94 S CB -0.485 62.505 63.200 -0.349 0.000 0.915 94 S HN 0.664 nan 8.310 nan 0.000 0.439 95 H N 0.595 119.468 119.070 -0.328 0.000 2.293 95 H HA -0.014 4.542 4.556 0.000 0.000 0.300 95 H C 2.293 176.983 175.328 -1.064 0.000 1.082 95 H CA 1.954 57.596 56.048 -0.676 0.000 1.308 95 H CB -0.656 28.744 29.762 -0.605 0.000 1.375 95 H HN 0.468 nan 8.280 nan 0.000 0.495 96 M N 0.924 120.209 119.600 -0.525 0.000 2.149 96 M HA -0.137 4.343 4.480 0.000 0.000 0.261 96 M C 2.061 178.333 176.300 -0.048 0.000 1.064 96 M CA 1.572 56.719 55.300 -0.255 0.000 1.102 96 M CB -0.547 32.031 32.600 -0.038 0.000 1.369 96 M HN 0.088 nan 8.290 nan 0.000 0.408 97 T N -0.218 114.254 114.554 -0.136 0.000 2.746 97 T HA -0.172 4.178 4.350 0.000 0.000 0.267 97 T C 1.721 176.446 174.700 0.042 0.000 1.039 97 T CA 1.690 63.732 62.100 -0.097 0.000 1.142 97 T CB -0.318 68.324 68.868 -0.377 0.000 0.866 97 T HN 0.582 nan 8.240 nan 0.000 0.444 98 E N 0.306 120.448 120.200 -0.096 0.000 2.051 98 E HA -0.100 4.251 4.350 0.000 0.000 0.192 98 E C 1.852 178.587 176.600 0.225 0.000 0.991 98 E CA 0.974 57.376 56.400 0.003 0.000 0.799 98 E CB -0.202 29.447 29.700 -0.085 0.000 0.748 98 E HN 0.622 nan 8.360 nan 0.000 0.449 99 F N 0.068 120.118 119.950 0.166 0.000 2.046 99 F HA -0.242 4.285 4.527 0.000 0.000 0.297 99 F C 2.305 178.200 175.800 0.159 0.000 1.123 99 F CA 0.029 58.146 58.000 0.195 0.000 1.199 99 F CB -0.203 39.023 39.000 0.377 0.000 0.972 99 F HN 0.122 nan 8.300 nan 0.000 0.474 100 L N 0.374 121.865 121.223 0.447 0.000 2.265 100 L HA -0.195 4.145 4.340 0.000 0.000 0.215 100 L C 1.867 178.820 176.870 0.137 0.000 1.117 100 L CA 1.361 56.356 54.840 0.258 0.000 0.782 100 L CB -1.125 41.035 42.059 0.169 0.000 0.914 100 L HN 0.100 nan 8.230 nan 0.000 0.441 101 N N -0.569 118.248 118.700 0.196 0.000 2.250 101 N HA -0.082 4.658 4.740 0.000 0.000 0.181 101 N C 1.693 177.250 175.510 0.078 0.000 1.017 101 N CA 0.928 54.056 53.050 0.129 0.000 0.866 101 N CB 0.086 38.656 38.487 0.138 0.000 0.985 101 N HN 0.365 nan 8.380 nan 0.000 0.429 102 K N -0.085 120.372 120.400 0.095 0.000 2.262 102 K HA 0.090 4.410 4.320 0.000 0.000 0.200 102 K C 0.187 176.797 176.600 0.016 0.000 1.049 102 K CA 0.500 56.822 56.287 0.059 0.000 0.979 102 K CB 0.248 32.796 32.500 0.080 0.000 0.773 102 K HN 0.093 nan 8.250 nan 0.000 0.474 103 L N -2.747 118.468 121.223 -0.014 0.000 2.397 103 L HA 0.596 4.936 4.340 0.000 0.000 0.251 103 L C -1.388 175.378 176.870 -0.173 0.000 1.064 103 L CA -1.101 53.673 54.840 -0.110 0.000 0.859 103 L CB 1.038 42.981 42.059 -0.192 0.000 1.468 103 L HN -0.300 nan 8.230 nan 0.000 0.411 104 D N -0.057 120.198 120.400 -0.241 0.000 2.342 104 D HA 0.565 5.205 4.640 0.000 0.000 0.243 104 D C -1.454 174.613 176.300 -0.389 0.000 1.019 104 D CA 0.250 54.094 54.000 -0.261 0.000 0.864 104 D CB 2.101 42.730 40.800 -0.284 0.000 1.315 104 D HN 0.395 nan 8.370 nan 0.000 0.468 105 F N 1.066 120.960 119.950 -0.093 0.000 2.444 105 F HA 0.307 4.834 4.527 0.000 0.000 0.342 105 F C -0.161 175.553 175.800 -0.145 0.000 1.121 105 F CA -0.828 57.157 58.000 -0.024 0.000 0.997 105 F CB 1.131 40.223 39.000 0.154 0.000 1.130 105 F HN 0.172 nan 8.300 nan 0.000 0.454 106 Y N 3.129 123.529 120.300 0.168 0.000 2.434 106 Y HA 0.475 5.025 4.550 0.000 0.000 0.341 106 Y C -0.343 175.389 175.900 -0.278 0.000 0.965 106 Y CA -0.851 57.229 58.100 -0.033 0.000 1.205 106 Y CB 1.098 39.555 38.460 -0.004 0.000 1.121 106 Y HN 0.183 nan 8.280 nan 0.000 0.507 107 V N 6.281 126.193 119.914 -0.004 0.000 2.328 107 V HA 0.195 4.315 4.120 0.000 0.000 0.278 107 V C -0.182 175.889 176.094 -0.039 0.000 1.021 107 V CA -0.790 61.471 62.300 -0.065 0.000 0.838 107 V CB 1.455 33.321 31.823 0.071 0.000 0.999 107 V HN 0.619 nan 8.190 nan 0.000 0.447 108 L N 8.918 130.070 121.223 -0.118 0.000 2.288 108 L HA 0.387 4.727 4.340 0.000 0.000 0.283 108 L C -0.891 176.043 176.870 0.108 0.000 1.072 108 L CA -1.758 53.098 54.840 0.027 0.000 0.862 108 L CB 1.813 43.905 42.059 0.056 0.000 1.245 108 L HN 0.436 nan 8.230 nan 0.000 0.432 109 P HA -0.147 nan 4.420 nan 0.000 0.215 109 P C 0.100 177.493 177.300 0.155 0.000 1.157 109 P CA 1.153 64.387 63.100 0.224 0.000 0.874 109 P CB 0.337 32.273 31.700 0.394 0.000 0.790 110 V N 1.229 121.259 119.914 0.193 0.000 2.524 110 V HA 0.138 4.258 4.120 0.000 0.000 0.297 110 V C 1.208 177.293 176.094 -0.014 0.000 1.035 110 V CA -0.479 61.859 62.300 0.064 0.000 0.867 110 V CB 2.132 34.033 31.823 0.130 0.000 1.004 110 V HN -0.031 nan 8.190 nan 0.000 0.426 111 L N 3.347 124.543 121.223 -0.046 0.000 2.071 111 L HA 0.244 4.584 4.340 0.000 0.000 0.201 111 L C 1.230 178.009 176.870 -0.153 0.000 1.076 111 L CA 1.577 56.359 54.840 -0.097 0.000 0.755 111 L CB 0.061 42.016 42.059 -0.173 0.000 0.915 111 L HN 0.823 nan 8.230 nan 0.000 0.445 112 N N 0.983 119.617 118.700 -0.110 0.000 3.188 112 N HA 0.087 4.827 4.740 0.000 0.000 0.279 112 N C 1.038 176.559 175.510 0.018 0.000 1.213 112 N CA 0.079 53.108 53.050 -0.036 0.000 1.138 112 N CB -0.213 38.302 38.487 0.047 0.000 1.417 112 N HN 0.266 nan 8.380 nan 0.000 0.526 113 I N 0.095 120.568 120.570 -0.162 0.000 2.226 113 I HA -0.253 3.917 4.170 0.000 0.000 0.245 113 I C 1.287 177.336 176.117 -0.114 0.000 1.100 113 I CA 0.986 62.087 61.300 -0.332 0.000 1.374 113 I CB 0.038 37.495 38.000 -0.905 0.000 1.057 113 I HN 0.278 nan 8.210 nan 0.000 0.413 114 D N 0.832 121.199 120.400 -0.054 0.000 2.144 114 D HA -0.141 4.499 4.640 0.000 0.000 0.199 114 D C 2.223 178.613 176.300 0.149 0.000 0.984 114 D CA 1.590 55.615 54.000 0.042 0.000 0.834 114 D CB -0.615 40.222 40.800 0.061 0.000 0.955 114 D HN 0.418 nan 8.370 nan 0.000 0.465 115 G N -0.532 108.411 108.800 0.239 0.000 2.403 115 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 115 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 115 G C 1.560 176.766 174.900 0.511 0.000 1.154 115 G CA 0.281 45.640 45.100 0.431 0.000 0.784 115 G HN 0.240 nan 8.290 nan 0.000 0.538 116 Y N 1.287 121.776 120.300 0.315 0.000 2.224 116 Y HA -0.040 4.510 4.550 0.000 0.000 0.289 116 Y C 2.522 178.630 175.900 0.347 0.000 1.146 116 Y CA 0.945 59.248 58.100 0.338 0.000 1.182 116 Y CB -0.175 38.419 38.460 0.224 0.000 0.983 116 Y HN 0.184 nan 8.280 nan 0.000 0.524 117 I N -1.397 119.311 120.570 0.230 0.000 2.142 117 I HA -0.360 3.810 4.170 0.000 0.000 0.240 117 I C 2.095 178.335 176.117 0.205 0.000 1.078 117 I CA 1.748 63.135 61.300 0.145 0.000 1.343 117 I CB -0.645 37.437 38.000 0.137 0.000 1.046 117 I HN 0.183 nan 8.210 nan 0.000 0.405 118 Y N 1.851 122.199 120.300 0.079 0.000 2.256 118 Y HA -0.329 4.221 4.550 0.000 0.000 0.288 118 Y C 2.846 178.809 175.900 0.105 0.000 1.155 118 Y CA 2.096 60.202 58.100 0.009 0.000 1.203 118 Y CB -0.455 37.886 38.460 -0.198 0.000 0.980 118 Y HN 0.337 nan 8.280 nan 0.000 0.530 119 T N -4.255 110.478 114.554 0.297 0.000 2.951 119 T HA -0.196 4.154 4.350 0.000 0.000 0.268 119 T C 1.543 176.379 174.700 0.227 0.000 1.073 119 T CA 1.138 63.408 62.100 0.283 0.000 1.134 119 T CB -0.734 68.450 68.868 0.527 0.000 0.884 119 T HN 0.465 nan 8.240 nan 0.000 0.479 120 W N 2.201 123.530 121.300 0.048 0.000 2.523 120 W HA 0.144 4.804 4.660 0.000 0.000 0.278 120 W C 2.830 179.333 176.519 -0.027 0.000 1.236 120 W CA 1.189 58.549 57.345 0.025 0.000 1.306 120 W CB -0.060 29.292 29.460 -0.179 0.000 1.101 120 W HN 0.470 nan 8.180 nan 0.000 0.577 121 T N -3.716 110.907 114.554 0.114 0.000 3.023 121 T HA 0.189 4.539 4.350 0.000 0.000 0.249 121 T C 1.426 176.033 174.700 -0.156 0.000 1.050 121 T CA 0.692 62.793 62.100 0.002 0.000 1.088 121 T CB 0.136 69.007 68.868 0.005 0.000 0.946 121 T HN 0.008 nan 8.240 nan 0.000 0.480 122 K N -0.081 120.091 120.400 -0.380 0.000 2.631 122 K HA 0.272 4.592 4.320 0.000 0.000 0.200 122 K C -0.189 176.137 176.600 -0.456 0.000 1.481 122 K CA -0.128 55.852 56.287 -0.511 0.000 1.087 122 K CB 0.599 32.602 32.500 -0.827 0.000 1.502 122 K HN 0.128 nan 8.250 nan 0.000 0.560 123 N N 1.214 119.614 118.700 -0.499 0.000 2.581 123 N HA 0.119 4.859 4.740 0.000 0.000 0.279 123 N C -0.105 175.407 175.510 0.003 0.000 1.124 123 N CA -0.191 52.776 53.050 -0.139 0.000 0.833 123 N CB 1.533 40.069 38.487 0.080 0.000 1.338 123 N HN -0.144 nan 8.380 nan 0.000 0.533 124 R N 3.051 123.512 120.500 -0.065 0.000 2.249 124 R HA 0.120 4.461 4.340 0.000 0.000 0.230 124 R C 0.817 177.058 176.300 -0.098 0.000 1.121 124 R CA 1.596 57.608 56.100 -0.147 0.000 0.997 124 R CB -0.011 30.117 30.300 -0.286 0.000 0.867 124 R HN 0.585 nan 8.270 nan 0.000 0.465 125 M N -0.745 118.865 119.600 0.017 0.000 2.383 125 M HA 0.085 4.565 4.480 0.000 0.000 0.247 125 M C -0.212 176.141 176.300 0.089 0.000 1.117 125 M CA -0.326 54.981 55.300 0.012 0.000 0.995 125 M CB -0.514 32.103 32.600 0.028 0.000 1.480 125 M HN 0.179 nan 8.290 nan 0.000 0.485 126 W N 2.192 123.531 121.300 0.065 0.000 2.170 126 W HA -0.005 4.655 4.660 0.000 0.000 0.342 126 W C 1.060 177.632 176.519 0.088 0.000 1.294 126 W CA 0.758 58.188 57.345 0.141 0.000 1.246 126 W CB 0.771 30.444 29.460 0.355 0.000 1.156 126 W HN 0.312 nan 8.180 nan 0.000 0.572 127 R N 2.567 122.743 120.500 -0.541 0.000 2.302 127 R HA 0.093 4.433 4.340 0.000 0.000 0.187 127 R C 0.555 176.749 176.300 -0.177 0.000 0.904 127 R CA 0.085 56.012 56.100 -0.287 0.000 1.105 127 R CB 0.091 30.178 30.300 -0.355 0.000 1.239 127 R HN 0.315 nan 8.270 nan 0.000 0.620 128 K N 1.124 121.176 120.400 -0.580 0.000 2.332 128 K HA 0.089 4.410 4.320 0.000 0.000 0.246 128 K C 0.479 177.255 176.600 0.294 0.000 1.066 128 K CA 0.337 56.550 56.287 -0.124 0.000 0.898 128 K CB 0.330 32.702 32.500 -0.214 0.000 1.192 128 K HN 0.223 nan 8.250 nan 0.000 0.509 129 T N -1.149 113.556 114.554 0.251 0.000 2.833 129 T HA 0.202 4.552 4.350 0.000 0.000 0.312 129 T C 0.743 175.613 174.700 0.282 0.000 1.085 129 T CA -0.539 61.697 62.100 0.226 0.000 0.955 129 T CB 0.505 69.409 68.868 0.060 0.000 1.353 129 T HN 0.342 nan 8.240 nan 0.000 0.544 130 R N 0.499 121.026 120.500 0.044 0.000 2.662 130 R HA 0.284 4.624 4.340 0.000 0.000 0.396 130 R C 0.426 176.528 176.300 -0.330 0.000 1.096 130 R CA -0.263 55.771 56.100 -0.110 0.000 1.081 130 R CB -0.140 30.071 30.300 -0.147 0.000 1.382 130 R HN 0.842 nan 8.270 nan 0.000 0.580 131 S N 0.207 115.568 115.700 -0.565 0.000 2.603 131 S HA 0.283 4.754 4.470 0.000 0.000 0.268 131 S C 0.710 174.944 174.600 -0.610 0.000 1.317 131 S CA -0.469 56.956 58.200 -1.292 0.000 1.012 131 S CB 1.306 63.806 63.200 -1.167 0.000 0.926 131 S HN 0.246 nan 8.310 nan 0.000 0.539 132 T N 0.384 114.618 114.554 -0.533 0.000 2.899 132 T HA 0.478 4.828 4.350 0.000 0.000 0.284 132 T C -0.505 174.143 174.700 -0.085 0.000 1.004 132 T CA -0.965 61.046 62.100 -0.148 0.000 1.043 132 T CB 0.166 69.048 68.868 0.023 0.000 1.013 132 T HN 0.691 nan 8.240 nan 0.000 0.518 133 N N 0.145 118.822 118.700 -0.037 0.000 2.249 133 N HA 0.518 5.258 4.740 0.000 0.000 0.296 133 N C -0.595 174.912 175.510 -0.004 0.000 1.051 133 N CA -0.636 52.408 53.050 -0.010 0.000 0.815 133 N CB 2.196 40.649 38.487 -0.056 0.000 1.487 133 N HN 0.990 nan 8.380 nan 0.000 0.475 134 A N 0.173 123.004 122.820 0.017 0.000 2.483 134 A HA 0.469 4.789 4.320 0.000 0.000 0.238 134 A C 1.326 178.909 177.584 -0.002 0.000 1.070 134 A CA 0.862 52.908 52.037 0.015 0.000 0.770 134 A CB -0.507 18.509 19.000 0.026 0.000 1.008 134 A HN 1.028 nan 8.150 nan 0.000 0.497 135 G N 0.050 108.849 108.800 -0.001 0.000 2.187 135 G HA2 -0.064 3.897 3.960 0.000 0.000 0.261 135 G HA3 -0.064 3.897 3.960 0.000 0.000 0.261 135 G C 0.407 175.295 174.900 -0.019 0.000 1.000 135 G CA 1.290 46.386 45.100 -0.008 0.000 0.718 135 G HN 2.036 nan 8.290 nan 0.000 0.519 136 T N -2.392 112.147 114.554 -0.024 0.000 2.840 136 T HA 0.582 4.932 4.350 0.000 0.000 0.317 136 T C 1.297 175.982 174.700 -0.026 0.000 1.401 136 T CA 1.058 63.138 62.100 -0.034 0.000 1.028 136 T CB 0.959 69.788 68.868 -0.065 0.000 1.317 136 T HN 0.811 nan 8.240 nan 0.000 0.495 137 T N -0.637 113.904 114.554 -0.021 0.000 3.065 137 T HA 0.193 4.543 4.350 0.000 0.000 0.252 137 T C 1.031 175.723 174.700 -0.013 0.000 1.099 137 T CA 0.032 62.124 62.100 -0.012 0.000 1.063 137 T CB -0.688 68.178 68.868 -0.003 0.000 0.948 137 T HN 0.564 nan 8.240 nan 0.000 0.506 138 c N 3.171 121.756 118.600 -0.023 0.000 2.648 138 c HA 0.432 5.002 4.570 0.000 0.000 0.419 138 c C 0.616 174.699 174.090 -0.012 0.000 1.352 138 c CA -1.076 55.246 56.329 -0.012 0.000 1.816 138 c CB -1.246 41.230 42.510 -0.058 0.000 2.598 138 c HN 0.479 nan 8.230 nan 0.000 0.598 139 I N 2.962 123.569 120.570 0.061 0.000 2.525 139 I HA 0.633 4.803 4.170 0.000 0.000 0.301 139 I C 0.731 176.980 176.117 0.220 0.000 0.992 139 I CA 0.638 61.973 61.300 0.059 0.000 1.162 139 I CB 0.745 38.707 38.000 -0.063 0.000 1.332 139 I HN 0.992 nan 8.210 nan 0.000 0.458 140 G N 3.847 112.724 108.800 0.128 0.000 2.722 140 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 140 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 140 G C -0.553 174.473 174.900 0.210 0.000 1.282 140 G CA -0.841 44.376 45.100 0.196 0.000 0.817 140 G HN 0.680 nan 8.290 nan 0.000 0.605 141 T N 1.419 116.080 114.554 0.177 0.000 2.887 141 T HA 0.516 4.866 4.350 0.000 0.000 0.288 141 T C -0.444 174.325 174.700 0.115 0.000 1.021 141 T CA -0.288 61.926 62.100 0.190 0.000 1.000 141 T CB 1.776 70.674 68.868 0.051 0.000 1.034 141 T HN 0.765 nan 8.240 nan 0.000 0.467 142 D N 3.534 124.007 120.400 0.122 0.000 2.336 142 D HA 0.174 4.814 4.640 0.000 0.000 0.249 142 D C -1.114 175.308 176.300 0.204 0.000 1.213 142 D CA -2.248 51.861 54.000 0.181 0.000 0.870 142 D CB 1.384 42.298 40.800 0.191 0.000 1.076 142 D HN 0.100 nan 8.370 nan 0.000 0.483 143 P HA -0.160 nan 4.420 nan 0.000 0.218 143 P C 0.758 178.362 177.300 0.507 0.000 1.148 143 P CA 0.726 63.932 63.100 0.177 0.000 0.822 143 P CB 0.371 32.033 31.700 -0.064 0.000 0.784 144 N N -0.539 118.513 118.700 0.587 0.000 2.434 144 N HA -0.018 4.722 4.740 0.000 0.000 0.196 144 N C 1.039 176.826 175.510 0.461 0.000 1.183 144 N CA 0.213 53.633 53.050 0.617 0.000 0.849 144 N CB -0.251 38.528 38.487 0.488 0.000 0.992 144 N HN -0.094 nan 8.380 nan 0.000 0.460 145 R N -1.094 119.640 120.500 0.391 0.000 2.531 145 R HA 0.228 4.569 4.340 0.000 0.000 0.316 145 R C 0.501 176.998 176.300 0.328 0.000 0.955 145 R CA -0.083 56.181 56.100 0.274 0.000 1.120 145 R CB -0.352 30.033 30.300 0.141 0.000 1.361 145 R HN 0.267 nan 8.270 nan 0.000 0.534 146 N N 0.029 118.929 118.700 0.334 0.000 2.280 146 N HA 0.086 4.826 4.740 0.000 0.000 0.192 146 N C -0.528 174.916 175.510 -0.110 0.000 1.109 146 N CA -0.017 53.119 53.050 0.143 0.000 0.855 146 N CB 0.382 38.821 38.487 -0.080 0.000 0.974 146 N HN -0.111 nan 8.380 nan 0.000 0.482 147 F N 0.935 120.970 119.950 0.140 0.000 2.380 147 F HA 0.116 4.643 4.527 0.000 0.000 0.325 147 F C 1.067 176.927 175.800 0.100 0.000 1.136 147 F CA -0.647 57.352 58.000 -0.002 0.000 1.171 147 F CB 0.583 39.612 39.000 0.048 0.000 1.230 147 F HN -0.125 nan 8.300 nan 0.000 0.554 148 D N 1.783 122.229 120.400 0.076 0.000 2.801 148 D HA 0.385 5.025 4.640 0.000 0.000 0.232 148 D C -0.897 175.614 176.300 0.351 0.000 1.128 148 D CA 0.214 54.319 54.000 0.175 0.000 1.003 148 D CB -0.418 40.422 40.800 0.066 0.000 1.110 148 D HN 0.526 nan 8.370 nan 0.000 0.477 149 A N 0.920 123.908 122.820 0.280 0.000 2.605 149 A HA 0.591 4.911 4.320 0.000 0.000 0.293 149 A C 0.997 178.369 177.584 -0.352 0.000 1.216 149 A CA -0.347 51.704 52.037 0.025 0.000 0.742 149 A CB 0.651 19.856 19.000 0.342 0.000 1.170 149 A HN 0.416 nan 8.150 nan 0.000 0.443 150 G N 1.093 109.539 108.800 -0.591 0.000 2.341 150 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 150 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 150 G C 0.267 175.079 174.900 -0.147 0.000 1.021 150 G CA 0.565 45.383 45.100 -0.470 0.000 0.905 150 G HN 1.661 nan 8.290 nan 0.000 0.508 151 W N -0.881 120.334 121.300 -0.143 0.000 2.561 151 W HA 0.191 4.852 4.660 0.000 0.000 0.343 151 W C 1.365 177.848 176.519 -0.060 0.000 1.190 151 W CA 0.713 58.015 57.345 -0.072 0.000 1.232 151 W CB -0.379 29.039 29.460 -0.070 0.000 1.195 151 W HN 1.035 nan 8.180 nan 0.000 0.571 152 c N 4.877 122.856 118.600 -1.035 0.000 4.259 152 c HA -0.329 4.241 4.570 0.000 0.000 0.294 152 c C 2.128 175.920 174.090 -0.496 0.000 1.459 152 c CA 2.022 57.781 56.329 -0.950 0.000 2.016 152 c CB -2.485 39.053 42.510 -1.620 0.000 1.274 152 c HN 0.932 nan 8.230 nan 0.000 0.792 153 T N -4.128 110.248 114.554 -0.296 0.000 2.978 153 T HA 0.263 4.613 4.350 0.000 0.000 0.262 153 T C 0.681 175.315 174.700 -0.110 0.000 1.063 153 T CA 1.537 63.537 62.100 -0.167 0.000 1.140 153 T CB 0.251 69.059 68.868 -0.099 0.000 0.886 153 T HN 0.884 nan 8.240 nan 0.000 0.470 154 T N -0.603 113.897 114.554 -0.091 0.000 2.932 154 T HA 0.497 4.847 4.350 0.000 0.000 0.318 154 T C 0.215 174.880 174.700 -0.058 0.000 1.265 154 T CA 0.259 62.323 62.100 -0.061 0.000 1.036 154 T CB 1.010 69.857 68.868 -0.034 0.000 1.209 154 T HN 0.959 nan 8.240 nan 0.000 0.484 155 G N 1.640 110.404 108.800 -0.060 0.000 2.366 155 G HA2 0.265 4.225 3.960 0.000 0.000 0.299 155 G HA3 0.265 4.225 3.960 0.000 0.000 0.299 155 G C 0.131 174.982 174.900 -0.081 0.000 1.020 155 G CA 0.380 45.438 45.100 -0.070 0.000 1.026 155 G HN 1.398 nan 8.290 nan 0.000 0.512 156 A N -1.363 121.401 122.820 -0.093 0.000 2.604 156 A HA 0.918 5.238 4.320 0.000 0.000 0.295 156 A C -0.219 177.315 177.584 -0.083 0.000 1.067 156 A CA 0.483 52.463 52.037 -0.094 0.000 0.683 156 A CB 1.434 20.347 19.000 -0.146 0.000 1.281 156 A HN 1.704 nan 8.150 nan 0.000 0.407 157 S N -0.549 115.132 115.700 -0.032 0.000 2.537 157 S HA 0.576 5.047 4.470 0.000 0.000 0.301 157 S C 0.987 175.655 174.600 0.114 0.000 1.092 157 S CA 0.368 58.581 58.200 0.020 0.000 1.048 157 S CB 1.155 64.378 63.200 0.038 0.000 1.053 157 S HN 1.590 nan 8.310 nan 0.000 0.501 158 T N 0.089 114.702 114.554 0.099 0.000 3.107 158 T HA 0.179 4.529 4.350 0.000 0.000 0.249 158 T C 0.061 174.913 174.700 0.254 0.000 1.096 158 T CA -0.155 62.060 62.100 0.192 0.000 1.012 158 T CB -0.249 68.658 68.868 0.066 0.000 0.977 158 T HN 0.471 nan 8.240 nan 0.000 0.527 159 D N 2.061 122.541 120.400 0.133 0.000 2.313 159 D HA 0.328 4.969 4.640 0.000 0.000 0.239 159 D C -1.794 174.274 176.300 -0.386 0.000 1.142 159 D CA -2.704 51.245 54.000 -0.084 0.000 0.847 159 D CB 1.964 42.732 40.800 -0.054 0.000 1.082 159 D HN -0.065 nan 8.370 nan 0.000 0.480 160 P HA -0.111 nan 4.420 nan 0.000 0.218 160 P C 0.923 177.941 177.300 -0.470 0.000 1.146 160 P CA 0.900 63.336 63.100 -1.107 0.000 0.813 160 P CB 0.247 31.573 31.700 -0.624 0.000 0.778 161 c N -2.098 116.345 118.600 -0.261 0.000 2.539 161 c HA 0.111 4.681 4.570 0.000 0.000 0.268 161 c C 0.841 174.877 174.090 -0.090 0.000 1.395 161 c CA -0.193 56.063 56.329 -0.121 0.000 1.757 161 c CB -1.525 40.938 42.510 -0.078 0.000 1.851 161 c HN 0.206 nan 8.230 nan 0.000 0.545 162 D N 0.825 121.171 120.400 -0.090 0.000 2.264 162 D HA 0.141 4.781 4.640 0.000 0.000 0.249 162 D C 1.117 177.390 176.300 -0.045 0.000 1.070 162 D CA -0.145 53.825 54.000 -0.050 0.000 0.912 162 D CB 0.567 41.355 40.800 -0.020 0.000 1.193 162 D HN 0.092 nan 8.370 nan 0.000 0.427 163 E N 0.157 120.304 120.200 -0.089 0.000 2.265 163 E HA -0.096 4.255 4.350 0.000 0.000 0.196 163 E C 1.116 177.673 176.600 -0.071 0.000 0.996 163 E CA 0.959 57.276 56.400 -0.138 0.000 0.832 163 E CB -0.200 29.402 29.700 -0.164 0.000 0.756 163 E HN 0.547 nan 8.360 nan 0.000 0.491 164 T N -2.339 112.202 114.554 -0.022 0.000 3.215 164 T HA 0.044 4.394 4.350 0.000 0.000 0.271 164 T C 0.341 175.085 174.700 0.074 0.000 1.012 164 T CA -0.688 61.417 62.100 0.008 0.000 0.899 164 T CB -0.640 68.197 68.868 -0.051 0.000 1.089 164 T HN -0.047 nan 8.240 nan 0.000 0.552 165 Y N 2.732 123.012 120.300 -0.034 0.000 2.802 165 Y HA 0.147 4.697 4.550 0.000 0.000 0.333 165 Y C 1.644 177.567 175.900 0.039 0.000 1.244 165 Y CA -1.491 56.603 58.100 -0.011 0.000 1.558 165 Y CB 0.094 38.548 38.460 -0.010 0.000 1.233 165 Y HN 0.533 nan 8.280 nan 0.000 0.547 166 c N 4.366 122.764 118.600 -0.336 0.000 2.522 166 c HA 0.565 5.135 4.570 0.000 0.000 0.271 166 c C 1.154 175.093 174.090 -0.252 0.000 1.425 166 c CA 0.067 56.251 56.329 -0.242 0.000 1.751 166 c CB -1.691 40.609 42.510 -0.349 0.000 1.775 166 c HN 1.449 nan 8.230 nan 0.000 0.557 167 G N 0.658 108.770 108.800 -1.146 0.000 2.661 167 G HA2 -0.008 3.953 3.960 0.000 0.000 0.685 167 G HA3 -0.008 3.953 3.960 0.000 0.000 0.685 167 G C 0.459 175.219 174.900 -0.233 0.000 1.298 167 G CA 0.268 44.922 45.100 -0.744 0.000 0.855 167 G HN 1.178 nan 8.290 nan 0.000 0.560 168 S N -0.619 115.075 115.700 -0.010 0.000 2.453 168 S HA 0.549 5.019 4.470 0.000 0.000 0.231 168 S C 1.124 175.753 174.600 0.047 0.000 1.005 168 S CA 1.832 60.101 58.200 0.114 0.000 0.949 168 S CB 0.088 63.341 63.200 0.087 0.000 0.774 168 S HN 2.502 nan 8.310 nan 0.000 0.510 169 A N 0.017 122.690 122.820 -0.245 0.000 2.586 169 A HA 0.751 5.071 4.320 0.000 0.000 0.291 169 A C -0.672 176.086 177.584 -1.378 0.000 1.062 169 A CA -0.551 50.976 52.037 -0.850 0.000 0.666 169 A CB 0.097 18.822 19.000 -0.458 0.000 1.281 169 A HN 0.953 nan 8.150 nan 0.000 0.421 170 A N 0.230 121.828 122.820 -2.037 0.000 2.477 170 A HA 0.530 4.850 4.320 0.000 0.000 0.246 170 A C 0.622 177.713 177.584 -0.821 0.000 1.078 170 A CA 1.001 52.066 52.037 -1.620 0.000 0.770 170 A CB -0.645 17.624 19.000 -1.218 0.000 1.011 170 A HN 1.431 nan 8.150 nan 0.000 0.494 171 E N 0.699 120.486 120.200 -0.688 0.000 2.637 171 E HA -0.239 4.111 4.350 0.000 0.000 0.265 171 E C 1.158 177.513 176.600 -0.409 0.000 1.073 171 E CA 0.699 56.758 56.400 -0.569 0.000 0.778 171 E CB -1.923 27.463 29.700 -0.524 0.000 1.362 171 E HN 1.011 nan 8.360 nan 0.000 0.413 172 S N -0.719 114.755 115.700 -0.376 0.000 2.428 172 S HA -0.084 4.386 4.470 0.000 0.000 0.230 172 S C 0.803 175.299 174.600 -0.174 0.000 1.014 172 S CA 0.441 58.491 58.200 -0.250 0.000 0.957 172 S CB 0.261 63.332 63.200 -0.215 0.000 0.784 172 S HN 0.179 nan 8.310 nan 0.000 0.499 173 E N 1.705 121.787 120.200 -0.197 0.000 2.331 173 E HA 0.288 4.638 4.350 0.000 0.000 0.272 173 E C 0.521 177.039 176.600 -0.137 0.000 1.036 173 E CA -0.248 56.070 56.400 -0.137 0.000 0.864 173 E CB 0.864 30.479 29.700 -0.141 0.000 1.035 173 E HN 0.343 nan 8.360 nan 0.000 0.408 174 K N 1.763 122.127 120.400 -0.059 0.000 2.103 174 K HA -0.203 4.117 4.320 0.000 0.000 0.207 174 K C 1.511 178.054 176.600 -0.095 0.000 1.048 174 K CA 1.471 57.723 56.287 -0.060 0.000 0.930 174 K CB 0.112 32.609 32.500 -0.004 0.000 0.716 174 K HN 0.344 nan 8.250 nan 0.000 0.444 175 E N -0.093 120.046 120.200 -0.102 0.000 2.038 175 E HA -0.181 4.169 4.350 0.000 0.000 0.195 175 E C 2.156 178.661 176.600 -0.159 0.000 1.000 175 E CA 2.144 58.469 56.400 -0.125 0.000 0.803 175 E CB -0.514 29.099 29.700 -0.144 0.000 0.750 175 E HN 0.468 nan 8.360 nan 0.000 0.448 176 T N -0.718 113.687 114.554 -0.249 0.000 2.821 176 T HA -0.128 4.222 4.350 0.000 0.000 0.267 176 T C 1.886 176.327 174.700 -0.432 0.000 1.046 176 T CA 1.386 63.242 62.100 -0.406 0.000 1.139 176 T CB -0.145 68.267 68.868 -0.760 0.000 0.871 176 T HN -0.040 nan 8.240 nan 0.000 0.454 177 K N 2.358 122.550 120.400 -0.346 0.000 2.057 177 K HA 0.213 4.534 4.320 0.000 0.000 0.207 177 K C 2.431 178.934 176.600 -0.161 0.000 1.049 177 K CA 1.485 57.605 56.287 -0.279 0.000 0.931 177 K CB -1.097 31.274 32.500 -0.215 0.000 0.714 177 K HN 0.404 nan 8.250 nan 0.000 0.440 178 A N 0.714 123.473 122.820 -0.102 0.000 1.877 178 A HA -0.108 4.212 4.320 0.000 0.000 0.216 178 A C 2.157 179.767 177.584 0.043 0.000 1.186 178 A CA 1.672 53.697 52.037 -0.020 0.000 0.620 178 A CB -0.815 18.177 19.000 -0.014 0.000 0.822 178 A HN 0.380 nan 8.150 nan 0.000 0.443 179 L N -0.227 121.018 121.223 0.037 0.000 2.017 179 L HA -0.050 4.290 4.340 0.000 0.000 0.208 179 L C 2.679 179.591 176.870 0.069 0.000 1.073 179 L CA 2.342 57.261 54.840 0.131 0.000 0.745 179 L CB -0.828 41.371 42.059 0.233 0.000 0.894 179 L HN 0.332 nan 8.230 nan 0.000 0.432 180 A N -0.962 121.785 122.820 -0.121 0.000 1.933 180 A HA -0.213 4.107 4.320 0.000 0.000 0.218 180 A C 1.994 179.555 177.584 -0.038 0.000 1.175 180 A CA 1.837 53.657 52.037 -0.361 0.000 0.628 180 A CB -0.845 17.712 19.000 -0.739 0.000 0.814 180 A HN 0.536 nan 8.150 nan 0.000 0.444 181 D N -1.111 119.271 120.400 -0.029 0.000 2.097 181 D HA -0.127 4.513 4.640 0.000 0.000 0.195 181 D C 1.601 177.929 176.300 0.046 0.000 0.989 181 D CA 1.244 55.254 54.000 0.016 0.000 0.827 181 D CB -0.444 40.360 40.800 0.007 0.000 0.966 181 D HN 0.455 nan 8.370 nan 0.000 0.456 182 F N 1.244 121.188 119.950 -0.010 0.000 2.069 182 F HA -0.166 4.361 4.527 0.000 0.000 0.298 182 F C 2.187 177.969 175.800 -0.030 0.000 1.113 182 F CA 1.315 59.306 58.000 -0.015 0.000 1.214 182 F CB -0.336 38.667 39.000 0.005 0.000 0.978 182 F HN -0.112 nan 8.300 nan 0.000 0.474 183 I N 0.278 120.867 120.570 0.032 0.000 2.127 183 I HA -0.332 3.838 4.170 0.000 0.000 0.241 183 I C 2.541 178.627 176.117 -0.052 0.000 1.075 183 I CA 1.560 62.843 61.300 -0.028 0.000 1.334 183 I CB -0.556 37.532 38.000 0.147 0.000 1.040 183 I HN 0.081 nan 8.210 nan 0.000 0.405 184 R N 0.642 121.200 120.500 0.097 0.000 2.170 184 R HA -0.158 4.183 4.340 0.000 0.000 0.242 184 R C 1.710 177.968 176.300 -0.070 0.000 1.145 184 R CA 1.197 57.324 56.100 0.044 0.000 0.984 184 R CB -0.425 29.950 30.300 0.127 0.000 0.869 184 R HN 0.465 nan 8.270 nan 0.000 0.455 185 N N 0.298 118.902 118.700 -0.160 0.000 2.463 185 N HA -0.013 4.727 4.740 0.000 0.000 0.181 185 N C -0.307 175.051 175.510 -0.254 0.000 1.078 185 N CA 0.544 53.475 53.050 -0.199 0.000 0.902 185 N CB 0.271 38.622 38.487 -0.226 0.000 0.970 185 N HN 0.173 nan 8.380 nan 0.000 0.451 186 N N 0.389 118.892 118.700 -0.329 0.000 2.573 186 N HA 0.011 4.751 4.740 0.000 0.000 0.262 186 N C 0.505 175.949 175.510 -0.111 0.000 1.029 186 N CA 0.064 52.959 53.050 -0.258 0.000 0.882 186 N CB 1.748 39.949 38.487 -0.477 0.000 1.204 186 N HN -0.006 nan 8.380 nan 0.000 0.519 187 S N 1.179 116.866 115.700 -0.021 0.000 2.413 187 S HA -0.367 4.103 4.470 0.000 0.000 0.299 187 S C 1.553 176.173 174.600 0.034 0.000 1.395 187 S CA 2.476 60.676 58.200 0.001 0.000 1.381 187 S CB -1.162 62.038 63.200 -0.001 0.000 1.679 187 S HN 0.642 nan 8.310 nan 0.000 0.753 188 S N 0.990 116.727 115.700 0.062 0.000 2.475 188 S HA 0.424 4.894 4.470 0.000 0.000 0.224 188 S C 0.742 175.430 174.600 0.147 0.000 1.042 188 S CA 0.132 58.397 58.200 0.110 0.000 0.935 188 S CB -0.466 62.831 63.200 0.163 0.000 0.801 188 S HN 0.655 nan 8.310 nan 0.000 0.509 189 I N 3.001 123.670 120.570 0.165 0.000 2.505 189 I HA 0.177 4.347 4.170 0.000 0.000 0.287 189 I C 0.932 177.151 176.117 0.170 0.000 1.104 189 I CA -0.372 61.060 61.300 0.220 0.000 1.387 189 I CB 0.843 39.002 38.000 0.265 0.000 1.404 189 I HN 0.102 nan 8.210 nan 0.000 0.528 190 K N 5.064 125.582 120.400 0.198 0.000 2.348 190 K HA 0.402 4.722 4.320 0.000 0.000 0.194 190 K C 0.245 177.032 176.600 0.311 0.000 1.052 190 K CA 0.241 56.657 56.287 0.215 0.000 1.004 190 K CB 0.721 33.341 32.500 0.199 0.000 0.873 190 K HN 0.635 nan 8.250 nan 0.000 0.523 191 A N 0.583 123.598 122.820 0.325 0.000 2.515 191 A HA 0.594 4.914 4.320 0.000 0.000 0.298 191 A C -2.012 175.845 177.584 0.456 0.000 1.059 191 A CA -0.634 51.642 52.037 0.398 0.000 0.698 191 A CB 1.253 20.486 19.000 0.390 0.000 1.289 191 A HN 0.137 nan 8.150 nan 0.000 0.404 192 Y N 1.905 122.399 120.300 0.322 0.000 2.338 192 Y HA 0.700 5.250 4.550 0.000 0.000 0.333 192 Y C -1.555 174.570 175.900 0.375 0.000 0.968 192 Y CA -1.021 57.289 58.100 0.352 0.000 1.123 192 Y CB 1.378 39.986 38.460 0.247 0.000 1.165 192 Y HN 0.587 nan 8.280 nan 0.000 0.452 193 L N 6.044 127.146 121.223 -0.201 0.000 2.376 193 L HA 0.569 4.910 4.340 0.000 0.000 0.275 193 L C -0.410 176.248 176.870 -0.352 0.000 0.987 193 L CA -0.844 53.940 54.840 -0.094 0.000 0.828 193 L CB 2.188 44.294 42.059 0.079 0.000 1.249 193 L HN 0.620 nan 8.230 nan 0.000 0.409 194 T N 4.264 118.694 114.554 -0.206 0.000 2.815 194 T HA 0.567 4.917 4.350 0.000 0.000 0.289 194 T C -0.428 174.367 174.700 0.160 0.000 1.000 194 T CA -0.481 61.553 62.100 -0.110 0.000 0.958 194 T CB 0.507 69.265 68.868 -0.184 0.000 0.944 194 T HN 0.268 nan 8.240 nan 0.000 0.442 195 I N 6.402 127.024 120.570 0.087 0.000 2.342 195 I HA 0.421 4.591 4.170 0.000 0.000 0.291 195 I C 0.761 176.911 176.117 0.055 0.000 1.010 195 I CA -0.356 61.023 61.300 0.132 0.000 1.308 195 I CB 0.376 38.431 38.000 0.092 0.000 1.400 195 I HN 0.696 nan 8.210 nan 0.000 0.488 196 H N 3.370 122.546 119.070 0.177 0.000 2.931 196 H HA 0.685 5.241 4.556 0.000 0.000 0.331 196 H C -0.513 174.972 175.328 0.262 0.000 1.273 196 H CA -0.649 55.541 56.048 0.237 0.000 1.171 196 H CB 2.588 32.482 29.762 0.220 0.000 1.898 196 H HN 0.632 nan 8.280 nan 0.000 0.562 197 S N 0.051 116.024 115.700 0.455 0.000 2.547 197 S HA 0.499 4.969 4.470 0.000 0.000 0.270 197 S C -1.589 173.258 174.600 0.412 0.000 1.150 197 S CA -0.863 57.575 58.200 0.397 0.000 0.850 197 S CB 1.724 65.194 63.200 0.450 0.000 1.118 197 S HN 0.632 nan 8.310 nan 0.000 0.461 198 Y N -0.844 119.508 120.300 0.088 0.000 2.753 198 Y HA 0.940 5.490 4.550 0.000 0.000 0.324 198 Y C 0.944 176.799 175.900 -0.075 0.000 1.147 198 Y CA -0.724 57.368 58.100 -0.015 0.000 1.173 198 Y CB 0.976 39.365 38.460 -0.118 0.000 1.361 198 Y HN 0.840 nan 8.280 nan 0.000 0.545 199 S N -1.986 113.655 115.700 -0.098 0.000 3.220 199 S HA -0.142 4.328 4.470 0.000 0.000 0.182 199 S C -0.632 173.818 174.600 -0.250 0.000 0.843 199 S CA 0.173 58.249 58.200 -0.207 0.000 0.980 199 S CB -1.022 61.996 63.200 -0.303 0.000 0.844 199 S HN 0.818 nan 8.310 nan 0.000 0.645 200 Q N 0.459 120.030 119.800 -0.381 0.000 2.451 200 Q HA -0.173 4.167 4.340 0.000 0.000 0.334 200 Q C -0.474 174.891 176.000 -1.058 0.000 1.462 200 Q CA 1.471 56.678 55.803 -0.992 0.000 0.876 200 Q CB -1.576 26.758 28.738 -0.673 0.000 1.125 200 Q HN 0.783 nan 8.270 nan 0.000 0.358 201 M N -1.605 117.571 119.600 -0.707 0.000 2.520 201 M HA 0.706 5.187 4.480 0.000 0.000 0.280 201 M C -1.098 175.140 176.300 -0.104 0.000 1.232 201 M CA -1.096 54.032 55.300 -0.287 0.000 0.892 201 M CB 2.062 34.523 32.600 -0.232 0.000 1.728 201 M HN 0.108 nan 8.290 nan 0.000 0.475 202 I N 3.196 123.735 120.570 -0.051 0.000 2.382 202 I HA 0.521 4.691 4.170 0.000 0.000 0.286 202 I C -1.065 175.009 176.117 -0.071 0.000 1.002 202 I CA -0.649 60.497 61.300 -0.258 0.000 1.135 202 I CB 1.557 39.294 38.000 -0.439 0.000 1.288 202 I HN 0.596 nan 8.210 nan 0.000 0.448 203 L N 6.804 127.984 121.223 -0.072 0.000 2.322 203 L HA 0.615 4.955 4.340 0.000 0.000 0.269 203 L C -0.869 176.054 176.870 0.088 0.000 1.012 203 L CA -0.959 53.829 54.840 -0.087 0.000 0.815 203 L CB 1.697 43.647 42.059 -0.182 0.000 1.295 203 L HN 0.488 nan 8.230 nan 0.000 0.438 204 Y N -0.316 119.944 120.300 -0.066 0.000 2.644 204 Y HA 0.725 5.275 4.550 0.000 0.000 0.338 204 Y C -2.974 172.728 175.900 -0.330 0.000 1.119 204 Y CA -3.470 54.492 58.100 -0.229 0.000 1.060 204 Y CB 0.194 38.464 38.460 -0.316 0.000 1.294 204 Y HN 0.267 nan 8.280 nan 0.000 0.472 205 P HA 0.078 nan 4.420 nan 0.000 0.268 205 P C -1.416 175.586 177.300 -0.497 0.000 1.208 205 P CA 0.606 63.348 63.100 -0.597 0.000 0.777 205 P CB 0.247 31.204 31.700 -1.239 0.000 0.875 206 Y N -0.305 119.839 120.300 -0.260 0.000 2.528 206 Y HA 0.346 4.897 4.550 0.000 0.000 0.335 206 Y C 1.614 177.328 175.900 -0.309 0.000 1.093 206 Y CA 0.181 58.073 58.100 -0.346 0.000 1.134 206 Y CB 1.679 39.809 38.460 -0.550 0.000 1.253 206 Y HN 0.250 nan 8.280 nan 0.000 0.478 207 S N -0.188 115.476 115.700 -0.061 0.000 2.564 207 S HA -0.070 4.401 4.470 0.000 0.000 0.231 207 S C 1.412 175.989 174.600 -0.039 0.000 1.067 207 S CA 0.033 58.191 58.200 -0.070 0.000 0.908 207 S CB -0.123 63.072 63.200 -0.008 0.000 0.809 207 S HN 0.774 nan 8.310 nan 0.000 0.491 208 Y N 2.015 122.339 120.300 0.040 0.000 2.571 208 Y HA 0.425 4.975 4.550 0.000 0.000 0.294 208 Y C 0.288 176.127 175.900 -0.102 0.000 1.141 208 Y CA 0.102 58.193 58.100 -0.016 0.000 1.308 208 Y CB -0.394 38.090 38.460 0.039 0.000 1.002 208 Y HN 0.104 nan 8.280 nan 0.000 0.551 209 D N -2.554 117.659 120.400 -0.311 0.000 2.599 209 D HA 0.228 4.869 4.640 0.000 0.000 0.252 209 D C -0.539 175.596 176.300 -0.275 0.000 1.232 209 D CA -0.780 53.056 54.000 -0.274 0.000 0.819 209 D CB 0.599 41.219 40.800 -0.299 0.000 1.401 209 D HN -0.055 nan 8.370 nan 0.000 0.429 210 Y N 0.388 120.647 120.300 -0.069 0.000 2.544 210 Y HA 0.079 4.630 4.550 0.000 0.000 0.286 210 Y C 0.836 176.719 175.900 -0.027 0.000 1.141 210 Y CA -0.039 58.036 58.100 -0.041 0.000 1.299 210 Y CB 0.233 38.677 38.460 -0.027 0.000 1.030 210 Y HN 0.184 nan 8.280 nan 0.000 0.543 211 K N 1.320 121.766 120.400 0.077 0.000 2.485 211 K HA 0.121 4.441 4.320 0.000 0.000 0.277 211 K C -0.600 176.097 176.600 0.161 0.000 0.990 211 K CA 0.012 56.339 56.287 0.066 0.000 0.994 211 K CB 0.694 33.175 32.500 -0.031 0.000 0.906 211 K HN 0.138 nan 8.250 nan 0.000 0.488 212 L N 3.535 124.844 121.223 0.144 0.000 2.357 212 L HA 0.370 4.710 4.340 0.000 0.000 0.273 212 L C -1.724 175.238 176.870 0.153 0.000 1.080 212 L CA -2.453 52.470 54.840 0.137 0.000 0.803 212 L CB 1.188 43.301 42.059 0.090 0.000 1.174 212 L HN 0.696 nan 8.230 nan 0.000 0.443 213 P HA 0.018 nan 4.420 nan 0.000 0.274 213 P C 0.196 177.512 177.300 0.026 0.000 1.231 213 P CA -0.349 62.728 63.100 -0.039 0.000 0.790 213 P CB 0.923 32.268 31.700 -0.591 0.000 0.951 214 E N 3.472 123.738 120.200 0.110 0.000 2.097 214 E HA -0.239 4.111 4.350 0.000 0.000 0.196 214 E C 0.588 177.205 176.600 0.028 0.000 1.000 214 E CA 1.899 58.346 56.400 0.077 0.000 0.804 214 E CB -0.517 29.238 29.700 0.090 0.000 0.740 214 E HN 0.698 nan 8.360 nan 0.000 0.454 215 N N 0.135 118.835 118.700 0.000 0.000 2.378 215 N HA -0.007 4.733 4.740 0.000 0.000 0.243 215 N C 1.138 176.564 175.510 -0.140 0.000 1.137 215 N CA 0.180 53.198 53.050 -0.053 0.000 0.862 215 N CB -0.074 38.373 38.487 -0.066 0.000 1.116 215 N HN 0.045 nan 8.380 nan 0.000 0.499 216 N N 1.980 120.610 118.700 -0.116 0.000 2.021 216 N HA -0.295 4.445 4.740 0.000 0.000 0.198 216 N C 1.838 177.271 175.510 -0.129 0.000 1.041 216 N CA 2.302 55.273 53.050 -0.130 0.000 0.862 216 N CB -0.289 38.201 38.487 0.006 0.000 1.048 216 N HN 0.450 nan 8.380 nan 0.000 0.427 217 A N 0.275 123.070 122.820 -0.042 0.000 1.908 217 A HA -0.216 4.104 4.320 0.000 0.000 0.218 217 A C 2.180 179.739 177.584 -0.043 0.000 1.181 217 A CA 1.907 53.936 52.037 -0.012 0.000 0.627 217 A CB -1.003 18.007 19.000 0.017 0.000 0.818 217 A HN 0.671 nan 8.150 nan 0.000 0.445 218 E N -0.169 120.003 120.200 -0.046 0.000 2.077 218 E HA -0.164 4.186 4.350 0.000 0.000 0.193 218 E C 1.954 178.483 176.600 -0.118 0.000 0.989 218 E CA 1.102 57.487 56.400 -0.025 0.000 0.800 218 E CB -0.201 29.534 29.700 0.058 0.000 0.746 218 E HN 0.645 nan 8.360 nan 0.000 0.452 219 L N 1.139 122.204 121.223 -0.263 0.000 2.056 219 L HA -0.167 4.173 4.340 0.000 0.000 0.207 219 L C 2.745 179.382 176.870 -0.389 0.000 1.078 219 L CA 1.096 55.669 54.840 -0.445 0.000 0.749 219 L CB -0.674 40.743 42.059 -1.070 0.000 0.901 219 L HN 0.300 nan 8.230 nan 0.000 0.433 220 N N 0.377 118.887 118.700 -0.318 0.000 2.223 220 N HA -0.184 4.557 4.740 0.000 0.000 0.185 220 N C 1.459 176.939 175.510 -0.049 0.000 1.016 220 N CA 1.161 54.254 53.050 0.071 0.000 0.863 220 N CB 0.034 38.661 38.487 0.233 0.000 0.983 220 N HN 0.341 nan 8.380 nan 0.000 0.429 221 N N 1.193 119.838 118.700 -0.090 0.000 2.250 221 N HA -0.044 4.697 4.740 0.000 0.000 0.181 221 N C 1.798 177.188 175.510 -0.201 0.000 1.017 221 N CA 0.147 53.129 53.050 -0.114 0.000 0.866 221 N CB -0.344 38.115 38.487 -0.047 0.000 0.985 221 N HN 0.294 nan 8.380 nan 0.000 0.429 222 L N 0.685 121.763 121.223 -0.241 0.000 2.005 222 L HA -0.106 4.234 4.340 0.000 0.000 0.207 222 L C 2.091 178.760 176.870 -0.336 0.000 1.072 222 L CA 1.288 55.934 54.840 -0.322 0.000 0.744 222 L CB -0.424 41.400 42.059 -0.393 0.000 0.895 222 L HN 0.100 nan 8.230 nan 0.000 0.433 223 A N -0.063 122.556 122.820 -0.335 0.000 1.908 223 A HA -0.304 4.016 4.320 0.000 0.000 0.218 223 A C 2.348 179.493 177.584 -0.732 0.000 1.181 223 A CA 2.160 53.919 52.037 -0.463 0.000 0.627 223 A CB -0.591 18.308 19.000 -0.169 0.000 0.818 223 A HN 0.455 nan 8.150 nan 0.000 0.445 224 K N -0.366 119.483 120.400 -0.917 0.000 2.032 224 K HA -0.146 4.174 4.320 0.000 0.000 0.209 224 K C 2.131 178.412 176.600 -0.532 0.000 1.048 224 K CA 1.426 57.129 56.287 -0.973 0.000 0.927 224 K CB -0.350 31.821 32.500 -0.548 0.000 0.712 224 K HN 0.377 nan 8.250 nan 0.000 0.441 225 A N 0.754 123.298 122.820 -0.460 0.000 1.930 225 A HA -0.039 4.281 4.320 0.000 0.000 0.217 225 A C 2.259 179.352 177.584 -0.817 0.000 1.175 225 A CA 1.682 53.395 52.037 -0.540 0.000 0.627 225 A CB -0.602 18.127 19.000 -0.452 0.000 0.815 225 A HN 0.496 nan 8.150 nan 0.000 0.443 226 A N 0.027 122.430 122.820 -0.695 0.000 1.898 226 A HA 0.032 4.352 4.320 0.000 0.000 0.216 226 A C 2.315 179.664 177.584 -0.391 0.000 1.181 226 A CA 1.945 53.653 52.037 -0.547 0.000 0.620 226 A CB -1.196 17.614 19.000 -0.318 0.000 0.819 226 A HN 1.135 nan 8.150 nan 0.000 0.442 227 V N -1.070 118.639 119.914 -0.341 0.000 2.515 227 V HA -0.220 3.900 4.120 0.000 0.000 0.250 227 V C 2.196 178.182 176.094 -0.180 0.000 1.058 227 V CA 2.519 64.691 62.300 -0.214 0.000 1.064 227 V CB -0.929 30.894 31.823 -0.001 0.000 0.675 227 V HN 0.589 nan 8.190 nan 0.000 0.461 228 K N 0.714 120.984 120.400 -0.217 0.000 2.026 228 K HA -0.268 4.052 4.320 0.000 0.000 0.208 228 K C 2.279 178.771 176.600 -0.179 0.000 1.048 228 K CA 2.046 58.233 56.287 -0.166 0.000 0.929 228 K CB -0.279 32.108 32.500 -0.188 0.000 0.713 228 K HN 0.540 nan 8.250 nan 0.000 0.439 229 E N 1.077 121.117 120.200 -0.268 0.000 2.110 229 E HA -0.190 4.160 4.350 0.000 0.000 0.193 229 E C 1.945 178.454 176.600 -0.151 0.000 0.988 229 E CA 1.197 57.473 56.400 -0.207 0.000 0.804 229 E CB -0.266 29.268 29.700 -0.276 0.000 0.745 229 E HN 0.429 nan 8.360 nan 0.000 0.458 230 L N -0.418 120.690 121.223 -0.191 0.000 2.093 230 L HA -0.042 4.299 4.340 0.000 0.000 0.208 230 L C 2.137 178.928 176.870 -0.132 0.000 1.085 230 L CA 1.544 56.268 54.840 -0.194 0.000 0.755 230 L CB -0.351 41.486 42.059 -0.371 0.000 0.904 230 L HN 0.239 nan 8.230 nan 0.000 0.435 231 A N -0.816 121.944 122.820 -0.100 0.000 2.172 231 A HA -0.153 4.167 4.320 0.000 0.000 0.216 231 A C 2.245 179.801 177.584 -0.046 0.000 1.154 231 A CA 1.493 53.509 52.037 -0.035 0.000 0.701 231 A CB -1.019 17.977 19.000 -0.006 0.000 0.789 231 A HN 0.641 nan 8.150 nan 0.000 0.465 232 T N -2.499 112.007 114.554 -0.079 0.000 2.915 232 T HA -0.095 4.255 4.350 0.000 0.000 0.269 232 T C 1.645 176.266 174.700 -0.130 0.000 1.071 232 T CA 1.410 63.461 62.100 -0.082 0.000 1.132 232 T CB -0.289 68.533 68.868 -0.076 0.000 0.878 232 T HN 0.129 nan 8.240 nan 0.000 0.479 233 L N -0.243 120.849 121.223 -0.218 0.000 2.034 233 L HA 0.231 4.571 4.340 0.000 0.000 0.203 233 L C 1.269 177.805 176.870 -0.557 0.000 1.074 233 L CA 1.553 56.097 54.840 -0.494 0.000 0.748 233 L CB -0.414 41.215 42.059 -0.717 0.000 0.905 233 L HN 0.353 nan 8.230 nan 0.000 0.439 234 Y N -1.450 118.857 120.300 0.011 0.000 2.717 234 Y HA 0.487 5.038 4.550 0.000 0.000 0.250 234 Y C 1.380 177.294 175.900 0.022 0.000 1.149 234 Y CA -0.228 57.882 58.100 0.018 0.000 1.211 234 Y CB 0.093 38.565 38.460 0.020 0.000 1.289 234 Y HN 0.155 nan 8.280 nan 0.000 0.552 235 G N 0.719 109.588 108.800 0.115 0.000 2.143 235 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 235 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 235 G C 0.147 175.112 174.900 0.107 0.000 0.991 235 G CA 0.435 45.587 45.100 0.088 0.000 0.689 235 G HN 0.252 nan 8.290 nan 0.000 0.522 236 T N 1.336 115.974 114.554 0.140 0.000 2.853 236 T HA 0.391 4.741 4.350 0.000 0.000 0.298 236 T C 0.550 175.366 174.700 0.193 0.000 0.978 236 T CA 0.351 62.556 62.100 0.175 0.000 1.152 236 T CB 0.975 69.977 68.868 0.222 0.000 0.914 236 T HN 0.388 nan 8.240 nan 0.000 0.539 237 K N 3.073 123.592 120.400 0.198 0.000 2.234 237 K HA 0.363 4.683 4.320 0.000 0.000 0.277 237 K C -1.101 175.656 176.600 0.261 0.000 1.038 237 K CA -0.587 55.814 56.287 0.189 0.000 0.888 237 K CB 0.903 33.461 32.500 0.097 0.000 1.091 237 K HN 0.484 nan 8.250 nan 0.000 0.467 238 Y N 0.871 121.188 120.300 0.029 0.000 2.409 238 Y HA 0.206 4.756 4.550 0.000 0.000 0.339 238 Y C 0.796 176.725 175.900 0.049 0.000 1.033 238 Y CA -0.775 57.342 58.100 0.029 0.000 1.094 238 Y CB 1.966 40.440 38.460 0.024 0.000 1.210 238 Y HN 0.616 nan 8.280 nan 0.000 0.456 239 T N 0.385 114.966 114.554 0.046 0.000 2.952 239 T HA 0.800 5.150 4.350 0.000 0.000 0.286 239 T C -1.189 173.507 174.700 -0.007 0.000 1.024 239 T CA -0.550 61.508 62.100 -0.070 0.000 1.029 239 T CB 1.697 70.459 68.868 -0.178 0.000 1.094 239 T HN 0.565 nan 8.240 nan 0.000 0.515 240 Y N -2.234 118.023 120.300 -0.072 0.000 2.689 240 Y HA 0.823 5.373 4.550 0.000 0.000 0.333 240 Y C -0.260 175.571 175.900 -0.116 0.000 1.208 240 Y CA -0.853 57.197 58.100 -0.083 0.000 1.055 240 Y CB 0.999 39.446 38.460 -0.022 0.000 1.304 240 Y HN 1.264 nan 8.280 nan 0.000 0.455 241 G N -0.057 108.697 108.800 -0.077 0.000 2.356 241 G HA2 0.364 4.324 3.960 0.000 0.000 0.300 241 G HA3 0.364 4.324 3.960 0.000 0.000 0.300 241 G C -3.581 170.752 174.900 -0.944 0.000 1.331 241 G CA -1.005 43.880 45.100 -0.358 0.000 0.905 241 G HN 0.535 nan 8.290 nan 0.000 0.587 242 P HA 0.211 nan 4.420 nan 0.000 0.271 242 P C 1.297 178.306 177.300 -0.485 0.000 1.218 242 P CA 0.756 63.323 63.100 -0.888 0.000 0.780 242 P CB 1.025 32.479 31.700 -0.410 0.000 0.901 243 G N 2.755 111.318 108.800 -0.396 0.000 2.491 243 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 243 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 243 G C 1.645 176.399 174.900 -0.243 0.000 1.180 243 G CA 1.163 46.087 45.100 -0.293 0.000 0.774 243 G HN 0.591 nan 8.290 nan 0.000 0.562 244 A N 0.318 123.016 122.820 -0.203 0.000 1.933 244 A HA -0.031 4.289 4.320 0.000 0.000 0.218 244 A C 2.625 180.178 177.584 -0.053 0.000 1.175 244 A CA 2.938 54.849 52.037 -0.210 0.000 0.628 244 A CB -0.860 17.865 19.000 -0.459 0.000 0.814 244 A HN 0.611 nan 8.150 nan 0.000 0.444 245 T N -4.627 109.923 114.554 -0.007 0.000 3.010 245 T HA -0.026 4.324 4.350 0.000 0.000 0.252 245 T C 1.710 176.364 174.700 -0.077 0.000 1.047 245 T CA 1.525 63.651 62.100 0.043 0.000 1.140 245 T CB -0.659 68.240 68.868 0.052 0.000 0.885 245 T HN 0.258 nan 8.240 nan 0.000 0.464 246 T N 1.138 115.591 114.554 -0.169 0.000 2.995 246 T HA 0.328 4.679 4.350 0.000 0.000 0.269 246 T C 1.307 175.868 174.700 -0.232 0.000 1.091 246 T CA 0.893 62.864 62.100 -0.215 0.000 1.128 246 T CB -0.072 68.631 68.868 -0.276 0.000 0.891 246 T HN 0.495 nan 8.240 nan 0.000 0.492 247 I N -1.396 119.013 120.570 -0.268 0.000 2.601 247 I HA 0.348 4.518 4.170 0.000 0.000 0.302 247 I C -1.516 174.440 176.117 -0.268 0.000 0.536 247 I CA -0.955 60.114 61.300 -0.384 0.000 3.137 247 I CB 1.297 38.913 38.000 -0.639 0.000 1.543 247 I HN 0.108 nan 8.210 nan 0.000 0.537 248 Y N 0.864 121.110 120.300 -0.089 0.000 2.534 248 Y HA 0.714 5.264 4.550 0.000 0.000 0.345 248 Y C -2.972 172.864 175.900 -0.107 0.000 1.031 248 Y CA -3.764 54.289 58.100 -0.078 0.000 1.022 248 Y CB -0.612 37.811 38.460 -0.062 0.000 1.292 248 Y HN 0.035 nan 8.280 nan 0.000 0.459 249 P HA 0.419 nan 4.420 nan 0.000 0.271 249 P C -0.909 176.445 177.300 0.091 0.000 1.216 249 P CA 0.222 63.292 63.100 -0.050 0.000 0.771 249 P CB 1.239 32.813 31.700 -0.211 0.000 0.864 250 A N 2.124 125.001 122.820 0.094 0.000 2.513 250 A HA 0.603 4.923 4.320 0.000 0.000 0.285 250 A C -0.330 177.333 177.584 0.132 0.000 1.047 250 A CA -0.533 51.576 52.037 0.120 0.000 0.864 250 A CB 0.774 19.919 19.000 0.242 0.000 1.373 250 A HN 0.580 nan 8.150 nan 0.000 0.403 251 A N 0.945 123.822 122.820 0.096 0.000 2.259 251 A HA 0.759 5.079 4.320 0.000 0.000 0.278 251 A C 1.529 179.214 177.584 0.168 0.000 1.107 251 A CA 0.439 52.563 52.037 0.146 0.000 0.828 251 A CB -0.070 18.946 19.000 0.027 0.000 1.111 251 A HN 2.814 nan 8.150 nan 0.000 0.498 252 G N -1.410 107.536 108.800 0.243 0.000 2.159 252 G HA2 0.034 3.994 3.960 0.000 0.000 0.256 252 G HA3 0.034 3.994 3.960 0.000 0.000 0.256 252 G C 0.809 175.990 174.900 0.468 0.000 0.977 252 G CA 0.667 45.993 45.100 0.377 0.000 0.652 252 G HN 1.860 nan 8.290 nan 0.000 0.531 253 G N -0.049 108.967 108.800 0.360 0.000 2.503 253 G HA2 0.563 4.523 3.960 0.000 0.000 0.257 253 G HA3 0.563 4.523 3.960 0.000 0.000 0.257 253 G C 1.208 176.178 174.900 0.116 0.000 1.214 253 G CA 0.899 46.146 45.100 0.246 0.000 0.839 253 G HN 1.228 nan 8.290 nan 0.000 0.559 254 S N 0.361 115.888 115.700 -0.289 0.000 2.406 254 S HA -0.138 4.332 4.470 0.000 0.000 0.228 254 S C 1.738 176.242 174.600 -0.160 0.000 1.020 254 S CA 1.468 59.272 58.200 -0.660 0.000 0.965 254 S CB -0.166 62.507 63.200 -0.879 0.000 0.798 254 S HN 0.690 nan 8.310 nan 0.000 0.488 255 D N 2.122 122.571 120.400 0.082 0.000 2.117 255 D HA -0.156 4.484 4.640 0.000 0.000 0.197 255 D C 1.184 177.558 176.300 0.123 0.000 0.987 255 D CA 1.420 55.540 54.000 0.200 0.000 0.829 255 D CB -0.858 40.054 40.800 0.186 0.000 0.961 255 D HN 0.270 nan 8.370 nan 0.000 0.460 256 D N -0.266 120.242 120.400 0.180 0.000 2.097 256 D HA -0.097 4.543 4.640 0.000 0.000 0.197 256 D C 1.686 178.210 176.300 0.374 0.000 0.984 256 D CA 0.709 54.902 54.000 0.321 0.000 0.826 256 D CB -0.733 40.398 40.800 0.553 0.000 0.973 256 D HN 0.366 nan 8.370 nan 0.000 0.460 257 W N 2.097 123.501 121.300 0.175 0.000 2.333 257 W HA -0.216 4.444 4.660 0.000 0.000 0.316 257 W C 2.382 178.918 176.519 0.028 0.000 1.215 257 W CA 2.687 60.112 57.345 0.134 0.000 1.278 257 W CB -0.535 29.028 29.460 0.171 0.000 1.154 257 W HN -0.032 nan 8.180 nan 0.000 0.486 258 A N -0.787 121.874 122.820 -0.264 0.000 1.908 258 A HA -0.268 4.052 4.320 0.000 0.000 0.218 258 A C 1.911 179.286 177.584 -0.348 0.000 1.181 258 A CA 1.786 53.504 52.037 -0.532 0.000 0.627 258 A CB -1.653 17.045 19.000 -0.504 0.000 0.818 258 A HN 0.600 nan 8.150 nan 0.000 0.445 259 Y N 1.013 121.172 120.300 -0.234 0.000 2.181 259 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 259 Y C 1.643 177.442 175.900 -0.170 0.000 1.146 259 Y CA 2.083 60.065 58.100 -0.197 0.000 1.164 259 Y CB -0.161 38.170 38.460 -0.215 0.000 0.982 259 Y HN 0.329 nan 8.280 nan 0.000 0.515 260 D N -0.437 119.897 120.400 -0.110 0.000 2.350 260 D HA -0.124 4.516 4.640 0.000 0.000 0.216 260 D C 1.733 177.843 176.300 -0.316 0.000 0.968 260 D CA 0.692 54.618 54.000 -0.123 0.000 0.894 260 D CB -0.063 40.791 40.800 0.090 0.000 0.909 260 D HN 0.446 nan 8.370 nan 0.000 0.520 261 Q N -0.702 118.797 119.800 -0.501 0.000 2.432 261 Q HA 0.113 4.453 4.340 0.000 0.000 0.205 261 Q C 1.424 177.205 176.000 -0.366 0.000 0.945 261 Q CA 0.803 56.294 55.803 -0.521 0.000 0.924 261 Q CB 0.676 28.943 28.738 -0.784 0.000 1.016 261 Q HN 0.370 nan 8.270 nan 0.000 0.503 262 G N 0.558 109.118 108.800 -0.400 0.000 2.175 262 G HA2 -0.198 3.763 3.960 0.000 0.000 0.182 262 G HA3 -0.198 3.763 3.960 0.000 0.000 0.182 262 G C 0.094 174.800 174.900 -0.323 0.000 1.003 262 G CA -0.337 44.551 45.100 -0.354 0.000 0.666 262 G HN 0.280 nan 8.290 nan 0.000 0.506 263 I N 2.011 122.393 120.570 -0.314 0.000 2.278 263 I HA 0.181 4.351 4.170 0.000 0.000 0.296 263 I C 1.718 177.717 176.117 -0.196 0.000 1.121 263 I CA -0.700 60.503 61.300 -0.162 0.000 1.267 263 I CB 0.925 38.887 38.000 -0.063 0.000 1.447 263 I HN -0.112 nan 8.210 nan 0.000 0.509 264 K N 4.390 124.629 120.400 -0.269 0.000 2.103 264 K HA -0.121 4.199 4.320 0.000 0.000 0.207 264 K C -0.057 176.243 176.600 -0.500 0.000 1.048 264 K CA 1.517 57.562 56.287 -0.404 0.000 0.930 264 K CB -0.193 31.956 32.500 -0.586 0.000 0.716 264 K HN 0.417 nan 8.250 nan 0.000 0.444 265 Y N 0.203 120.535 120.300 0.054 0.000 2.595 265 Y HA 0.253 4.803 4.550 0.000 0.000 0.336 265 Y C 0.017 175.874 175.900 -0.072 0.000 0.996 265 Y CA -0.576 57.488 58.100 -0.059 0.000 1.260 265 Y CB 1.339 39.896 38.460 0.162 0.000 1.108 265 Y HN -0.249 nan 8.280 nan 0.000 0.509 266 S N 4.727 120.266 115.700 -0.268 0.000 2.707 266 S HA 0.743 5.214 4.470 0.000 0.000 0.312 266 S C -1.326 173.087 174.600 -0.312 0.000 1.116 266 S CA -0.447 57.729 58.200 -0.041 0.000 1.078 266 S CB -0.045 63.216 63.200 0.102 0.000 0.997 266 S HN 0.370 nan 8.310 nan 0.000 0.477 267 F N 1.840 121.929 119.950 0.231 0.000 2.551 267 F HA 0.475 5.002 4.527 0.000 0.000 0.316 267 F C 0.536 176.420 175.800 0.141 0.000 1.089 267 F CA -0.669 57.419 58.000 0.146 0.000 0.915 267 F CB 2.405 41.489 39.000 0.141 0.000 1.186 267 F HN 0.243 nan 8.300 nan 0.000 0.456 268 T N 3.339 118.036 114.554 0.238 0.000 2.770 268 T HA 0.505 4.855 4.350 0.000 0.000 0.283 268 T C -1.037 173.727 174.700 0.107 0.000 0.988 268 T CA -0.335 61.857 62.100 0.153 0.000 0.957 268 T CB 0.221 69.071 68.868 -0.029 0.000 0.930 268 T HN 0.178 nan 8.240 nan 0.000 0.443 269 F N 2.676 122.690 119.950 0.106 0.000 2.436 269 F HA 0.395 4.923 4.527 0.000 0.000 0.340 269 F C 0.775 176.645 175.800 0.117 0.000 1.113 269 F CA -0.896 57.168 58.000 0.106 0.000 1.022 269 F CB 1.362 40.391 39.000 0.049 0.000 1.128 269 F HN 0.332 nan 8.300 nan 0.000 0.466 270 E N 5.503 125.817 120.200 0.191 0.000 2.129 270 E HA 0.361 4.711 4.350 0.000 0.000 0.268 270 E C -0.234 176.429 176.600 0.105 0.000 0.900 270 E CA -0.300 56.172 56.400 0.119 0.000 0.755 270 E CB 1.866 31.531 29.700 -0.059 0.000 1.117 270 E HN 0.537 nan 8.360 nan 0.000 0.410 271 L N 1.451 122.802 121.223 0.213 0.000 2.682 271 L HA 0.411 4.751 4.340 0.000 0.000 0.209 271 L C 1.218 178.193 176.870 0.175 0.000 1.195 271 L CA -0.864 54.128 54.840 0.254 0.000 0.869 271 L CB 0.140 42.341 42.059 0.237 0.000 1.599 271 L HN 0.236 nan 8.230 nan 0.000 0.518 272 R N 0.396 121.019 120.500 0.205 0.000 2.734 272 R HA 0.040 4.380 4.340 0.000 0.000 0.266 272 R C -0.718 175.682 176.300 0.166 0.000 1.044 272 R CA -0.309 55.888 56.100 0.161 0.000 1.128 272 R CB 0.275 30.663 30.300 0.147 0.000 1.010 272 R HN 0.618 nan 8.270 nan 0.000 0.461 273 D N 0.560 121.008 120.400 0.079 0.000 2.494 273 D HA 0.115 4.755 4.640 0.000 0.000 0.256 273 D C 0.221 176.600 176.300 0.131 0.000 1.197 273 D CA -0.320 53.718 54.000 0.064 0.000 1.096 273 D CB 0.352 41.165 40.800 0.021 0.000 1.191 273 D HN 0.211 nan 8.370 nan 0.000 0.608 274 K N -1.473 118.964 120.400 0.062 0.000 2.358 274 K HA 0.362 4.683 4.320 0.000 0.000 0.200 274 K C 0.423 177.103 176.600 0.133 0.000 1.030 274 K CA 0.381 56.736 56.287 0.113 0.000 1.097 274 K CB 1.367 33.881 32.500 0.023 0.000 0.862 274 K HN 0.662 nan 8.250 nan 0.000 0.534 275 G N 1.190 109.933 108.800 -0.094 0.000 3.033 275 G HA2 -0.202 3.758 3.960 0.000 0.000 0.208 275 G HA3 -0.202 3.758 3.960 0.000 0.000 0.208 275 G C 0.940 175.654 174.900 -0.310 0.000 1.006 275 G CA -0.084 44.897 45.100 -0.199 0.000 0.808 275 G HN 0.087 nan 8.290 nan 0.000 0.499 276 R N 0.487 120.818 120.500 -0.282 0.000 2.096 276 R HA -0.003 4.337 4.340 0.000 0.000 0.240 276 R C 1.798 177.736 176.300 -0.602 0.000 1.139 276 R CA 2.387 58.239 56.100 -0.413 0.000 0.952 276 R CB -0.725 29.331 30.300 -0.406 0.000 0.854 276 R HN 0.552 nan 8.270 nan 0.000 0.436 277 Y N -1.701 118.442 120.300 -0.261 0.000 2.483 277 Y HA 0.320 4.870 4.550 0.000 0.000 0.258 277 Y C 1.595 177.244 175.900 -0.418 0.000 1.083 277 Y CA 0.200 58.148 58.100 -0.254 0.000 1.283 277 Y CB 0.543 38.902 38.460 -0.169 0.000 1.178 277 Y HN 0.365 nan 8.280 nan 0.000 0.515 278 G N 1.211 109.607 108.800 -0.675 0.000 2.565 278 G HA2 -0.391 3.569 3.960 0.000 0.000 0.295 278 G HA3 -0.391 3.569 3.960 0.000 0.000 0.295 278 G C 0.598 174.920 174.900 -0.962 0.000 1.165 278 G CA 0.761 44.974 45.100 -1.479 0.000 0.977 278 G HN 0.195 nan 8.290 nan 0.000 0.546 279 F N 0.889 120.714 119.950 -0.208 0.000 2.456 279 F HA 0.293 4.820 4.527 0.000 0.000 0.298 279 F C 2.130 177.837 175.800 -0.154 0.000 1.104 279 F CA 0.575 58.559 58.000 -0.028 0.000 1.435 279 F CB 0.100 39.105 39.000 0.009 0.000 1.078 279 F HN 0.158 nan 8.300 nan 0.000 0.546 280 I N 1.926 122.468 120.570 -0.047 0.000 3.078 280 I HA 0.071 4.241 4.170 0.000 0.000 0.296 280 I C 0.043 176.133 176.117 -0.046 0.000 1.195 280 I CA -0.478 60.752 61.300 -0.116 0.000 1.542 280 I CB -1.575 36.366 38.000 -0.100 0.000 1.414 280 I HN -0.070 nan 8.210 nan 0.000 0.598 281 L N 6.287 127.515 121.223 0.009 0.000 2.513 281 L HA 0.230 4.570 4.340 0.000 0.000 0.272 281 L C -1.746 175.162 176.870 0.063 0.000 1.187 281 L CA -0.830 54.034 54.840 0.041 0.000 0.895 281 L CB -0.052 42.102 42.059 0.159 0.000 1.147 281 L HN 0.125 nan 8.230 nan 0.000 0.483 282 P HA -0.008 nan 4.420 nan 0.000 0.267 282 P C -0.043 177.246 177.300 -0.019 0.000 1.200 282 P CA -0.014 62.991 63.100 -0.157 0.000 0.772 282 P CB 0.534 31.983 31.700 -0.418 0.000 0.855 283 E N 1.052 121.245 120.200 -0.013 0.000 2.204 283 E HA -0.151 4.199 4.350 0.000 0.000 0.195 283 E C 1.899 178.421 176.600 -0.131 0.000 0.990 283 E CA 1.548 57.844 56.400 -0.173 0.000 0.821 283 E CB -0.212 29.386 29.700 -0.170 0.000 0.750 283 E HN 0.564 nan 8.360 nan 0.000 0.477 284 S N 0.717 116.357 115.700 -0.101 0.000 2.442 284 S HA -0.202 4.268 4.470 0.000 0.000 0.236 284 S C 1.781 176.322 174.600 -0.099 0.000 1.007 284 S CA 0.920 59.067 58.200 -0.089 0.000 0.965 284 S CB -0.085 63.062 63.200 -0.089 0.000 0.773 284 S HN 0.247 nan 8.310 nan 0.000 0.504 285 Q N -0.068 119.670 119.800 -0.104 0.000 2.360 285 Q HA 0.346 4.686 4.340 0.000 0.000 0.202 285 Q C 1.572 177.519 176.000 -0.088 0.000 0.915 285 Q CA -0.008 55.739 55.803 -0.094 0.000 0.943 285 Q CB -0.136 28.562 28.738 -0.066 0.000 1.064 285 Q HN 0.633 nan 8.270 nan 0.000 0.511 286 I N 0.978 121.484 120.570 -0.108 0.000 2.142 286 I HA -0.354 3.816 4.170 0.000 0.000 0.240 286 I C 2.509 178.442 176.117 -0.306 0.000 1.078 286 I CA 1.550 62.767 61.300 -0.139 0.000 1.343 286 I CB -0.160 37.751 38.000 -0.150 0.000 1.046 286 I HN 0.262 nan 8.210 nan 0.000 0.405 287 Q N 1.668 121.294 119.800 -0.289 0.000 2.084 287 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 287 Q C 2.097 177.894 176.000 -0.338 0.000 0.978 287 Q CA 1.981 57.484 55.803 -0.500 0.000 0.844 287 Q CB -0.841 27.903 28.738 0.010 0.000 0.898 287 Q HN 0.411 nan 8.270 nan 0.000 0.426 288 A N 0.637 123.351 122.820 -0.177 0.000 1.898 288 A HA -0.152 4.168 4.320 0.000 0.000 0.216 288 A C 2.342 179.929 177.584 0.004 0.000 1.181 288 A CA 1.868 53.842 52.037 -0.105 0.000 0.620 288 A CB -1.206 17.515 19.000 -0.466 0.000 0.819 288 A HN 0.503 nan 8.150 nan 0.000 0.442 289 T N -0.680 113.831 114.554 -0.072 0.000 2.708 289 T HA -0.190 4.160 4.350 0.000 0.000 0.266 289 T C 1.915 176.591 174.700 -0.041 0.000 1.037 289 T CA 1.644 63.744 62.100 -0.000 0.000 1.146 289 T CB -0.689 68.198 68.868 0.033 0.000 0.865 289 T HN 0.565 nan 8.240 nan 0.000 0.435 290 C N 1.265 120.430 119.300 -0.225 0.000 2.425 290 C HA -0.011 4.449 4.460 0.000 0.000 0.277 290 C C 2.785 177.673 174.990 -0.171 0.000 1.280 290 C CA 0.341 59.185 59.018 -0.289 0.000 1.744 290 C CB -0.979 26.070 27.740 -1.151 0.000 1.989 290 C HN 0.618 nan 8.230 nan 0.000 0.491 291 E N 0.765 120.862 120.200 -0.171 0.000 2.047 291 E HA -0.203 4.147 4.350 0.000 0.000 0.191 291 E C 2.314 178.973 176.600 0.098 0.000 0.987 291 E CA 1.433 57.887 56.400 0.091 0.000 0.799 291 E CB -0.179 29.620 29.700 0.166 0.000 0.752 291 E HN 0.792 nan 8.360 nan 0.000 0.449 292 E N 0.160 120.408 120.200 0.082 0.000 2.106 292 E HA -0.146 4.204 4.350 0.000 0.000 0.192 292 E C 1.840 178.419 176.600 -0.034 0.000 0.984 292 E CA 1.480 57.888 56.400 0.014 0.000 0.806 292 E CB -0.308 29.428 29.700 0.060 0.000 0.750 292 E HN 0.020 nan 8.360 nan 0.000 0.458 293 T N 1.105 115.631 114.554 -0.046 0.000 2.788 293 T HA -0.099 4.252 4.350 0.000 0.000 0.268 293 T C 1.800 176.474 174.700 -0.044 0.000 1.044 293 T CA 1.354 63.334 62.100 -0.200 0.000 1.139 293 T CB -0.094 68.464 68.868 -0.517 0.000 0.867 293 T HN 0.113 nan 8.240 nan 0.000 0.454 294 M N 0.897 120.644 119.600 0.245 0.000 2.149 294 M HA 0.026 4.506 4.480 0.000 0.000 0.261 294 M C 2.209 178.638 176.300 0.215 0.000 1.064 294 M CA 1.273 56.795 55.300 0.371 0.000 1.102 294 M CB -1.282 31.539 32.600 0.368 0.000 1.369 294 M HN 0.288 nan 8.290 nan 0.000 0.408 295 L N -0.775 120.521 121.223 0.121 0.000 2.017 295 L HA -0.196 4.144 4.340 0.000 0.000 0.208 295 L C 2.644 179.576 176.870 0.103 0.000 1.073 295 L CA 1.390 56.286 54.840 0.094 0.000 0.745 295 L CB -1.096 40.976 42.059 0.022 0.000 0.894 295 L HN 0.263 nan 8.230 nan 0.000 0.432 296 A N 0.307 123.146 122.820 0.031 0.000 1.873 296 A HA -0.160 4.161 4.320 0.000 0.000 0.215 296 A C 2.163 179.813 177.584 0.110 0.000 1.186 296 A CA 1.263 53.328 52.037 0.047 0.000 0.616 296 A CB -0.473 18.541 19.000 0.022 0.000 0.823 296 A HN 0.274 nan 8.150 nan 0.000 0.442 297 I N -0.054 120.535 120.570 0.032 0.000 2.286 297 I HA -0.221 3.949 4.170 0.000 0.000 0.248 297 I C 2.180 178.397 176.117 0.167 0.000 1.115 297 I CA 1.630 62.952 61.300 0.037 0.000 1.392 297 I CB -1.077 36.948 38.000 0.041 0.000 1.065 297 I HN 0.390 nan 8.210 nan 0.000 0.418 298 K N -0.352 120.192 120.400 0.241 0.000 2.155 298 K HA -0.186 4.134 4.320 0.000 0.000 0.203 298 K C 2.199 178.915 176.600 0.193 0.000 1.052 298 K CA 0.964 57.433 56.287 0.304 0.000 0.948 298 K CB -0.283 32.469 32.500 0.419 0.000 0.728 298 K HN 0.174 nan 8.250 nan 0.000 0.448 299 Y N 1.622 121.973 120.300 0.085 0.000 2.097 299 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 299 Y C 2.045 177.960 175.900 0.025 0.000 1.152 299 Y CA 1.357 59.480 58.100 0.039 0.000 1.136 299 Y CB -0.277 38.171 38.460 -0.021 0.000 0.975 299 Y HN -0.257 nan 8.280 nan 0.000 0.498 300 V N -0.624 119.367 119.914 0.129 0.000 2.392 300 V HA -0.341 3.779 4.120 0.000 0.000 0.249 300 V C 2.221 178.312 176.094 -0.005 0.000 1.059 300 V CA 2.415 64.744 62.300 0.048 0.000 1.051 300 V CB -1.088 30.774 31.823 0.065 0.000 0.658 300 V HN 0.490 nan 8.190 nan 0.000 0.455 301 T N -0.029 114.487 114.554 -0.064 0.000 2.821 301 T HA -0.169 4.182 4.350 0.000 0.000 0.267 301 T C 1.840 176.314 174.700 -0.376 0.000 1.046 301 T CA 1.759 63.714 62.100 -0.242 0.000 1.139 301 T CB -0.399 68.244 68.868 -0.375 0.000 0.871 301 T HN 0.540 nan 8.240 nan 0.000 0.454 302 N N 0.199 118.724 118.700 -0.292 0.000 2.188 302 N HA -0.101 4.639 4.740 0.000 0.000 0.184 302 N C 1.577 177.064 175.510 -0.039 0.000 1.018 302 N CA 0.978 53.999 53.050 -0.049 0.000 0.858 302 N CB -0.310 38.230 38.487 0.089 0.000 0.989 302 N HN 0.479 nan 8.380 nan 0.000 0.426 303 Y N 0.349 120.510 120.300 -0.232 0.000 2.114 303 Y HA -0.147 4.403 4.550 0.000 0.000 0.284 303 Y C 2.126 177.974 175.900 -0.087 0.000 1.143 303 Y CA 1.574 59.569 58.100 -0.176 0.000 1.135 303 Y CB -0.505 37.777 38.460 -0.297 0.000 0.980 303 Y HN -0.078 nan 8.280 nan 0.000 0.499 304 V N 0.752 120.655 119.914 -0.019 0.000 2.380 304 V HA -0.356 3.764 4.120 0.000 0.000 0.251 304 V C 2.490 178.555 176.094 -0.047 0.000 1.063 304 V CA 1.997 64.226 62.300 -0.117 0.000 1.055 304 V CB -0.783 30.991 31.823 -0.081 0.000 0.657 304 V HN 0.501 nan 8.190 nan 0.000 0.455 305 L N 0.150 121.342 121.223 -0.052 0.000 2.131 305 L HA -0.079 4.261 4.340 0.000 0.000 0.210 305 L C 2.006 178.850 176.870 -0.043 0.000 1.092 305 L CA 1.622 56.449 54.840 -0.022 0.000 0.759 305 L CB -0.539 41.542 42.059 0.037 0.000 0.903 305 L HN 0.518 nan 8.230 nan 0.000 0.435 306 G N -2.785 105.959 108.800 -0.093 0.000 3.609 306 G HA2 0.077 4.037 3.960 0.000 0.000 0.280 306 G HA3 0.077 4.037 3.960 0.000 0.000 0.280 306 G C 0.413 174.979 174.900 -0.556 0.000 1.155 306 G CA -0.200 44.748 45.100 -0.255 0.000 0.876 306 G HN 0.454 nan 8.290 nan 0.000 0.535 307 H N -0.379 118.578 119.070 -0.188 0.000 3.192 307 H HA 0.108 4.664 4.556 0.000 0.000 0.247 307 H C -0.286 175.059 175.328 0.028 0.000 1.203 307 H CA -0.433 55.540 56.048 -0.126 0.000 0.973 307 H CB 0.577 30.184 29.762 -0.259 0.000 2.500 307 H HN 0.240 nan 8.280 nan 0.000 0.678 308 L N 0.000 121.271 121.223 0.079 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.901 54.840 0.101 0.000 0.813 308 L CB 0.000 42.103 42.059 0.074 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502