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 2yzs_1_B DATA FIRST_RESID 3 DATA SEQUENCE RVYYINSHGT LSRHENTLRF ENXEVKKDIP VEDVEEIFVF AELSLNTKLL DATA SEQUENCE NFLASKGIPL HFFNYYGYYT GTFYPRESSX XGHLLIKQVE HYLDAQKRLY DATA SEQUENCE LAKSFVIGSI LNLEYVYKIS ADTYLNKVKE TNSIPELXSV EAEFRKLCYK DATA SEQUENCE KLEEVTGWEL EKRTKRPPQN PLNALISFGN SLTYAKVLGE IYKTQLNPTV DATA SEQUENCE SYLHEPSXXR FSLSLDVAEV FKPIFVDNLI IRLIQENKID KTHFSTELNX DATA SEQUENCE TFLNEIGRKV FLKAFNELLE TTIFYPKLNR KVSHRTLIKL ELYKLIKHLL DATA SEQUENCE EEEVYLPLNY GGLK 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.420 176.300 0.199 0.000 0.893 3 R CA 0.000 56.182 56.100 0.137 0.000 0.921 3 R CB 0.000 30.370 30.300 0.116 0.000 0.687 4 V N -0.458 119.605 119.914 0.249 0.000 2.483 4 V HA 0.612 4.731 4.120 -0.002 0.000 0.295 4 V C -0.985 175.370 176.094 0.434 0.000 1.035 4 V CA -0.741 61.792 62.300 0.388 0.000 0.896 4 V CB 1.435 33.562 31.823 0.507 0.000 0.986 4 V HN 0.165 nan 8.190 nan 0.000 0.447 5 Y N 4.662 125.176 120.300 0.356 0.000 2.335 5 Y HA 0.700 5.248 4.550 -0.002 0.000 0.338 5 Y C -1.126 175.046 175.900 0.454 0.000 0.977 5 Y CA -1.017 57.269 58.100 0.309 0.000 1.114 5 Y CB 1.568 40.123 38.460 0.158 0.000 1.182 5 Y HN 0.717 nan 8.280 nan 0.000 0.463 6 Y N 6.195 126.234 120.300 -0.435 0.000 2.330 6 Y HA 0.475 5.023 4.550 -0.002 0.000 0.336 6 Y C -0.282 175.417 175.900 -0.334 0.000 1.036 6 Y CA -1.453 56.544 58.100 -0.173 0.000 1.125 6 Y CB 1.144 39.542 38.460 -0.103 0.000 1.194 6 Y HN 0.446 nan 8.280 nan 0.000 0.469 7 I N 4.315 124.910 120.570 0.041 0.000 2.359 7 I HA 0.256 4.425 4.170 -0.002 0.000 0.284 7 I C 0.318 176.486 176.117 0.086 0.000 1.018 7 I CA -0.206 61.066 61.300 -0.046 0.000 1.173 7 I CB 0.845 38.833 38.000 -0.020 0.000 1.326 7 I HN 0.666 nan 8.210 nan 0.000 0.462 8 N N 3.030 121.756 118.700 0.043 0.000 2.250 8 N HA 0.114 4.852 4.740 -0.002 0.000 0.190 8 N C -0.019 175.603 175.510 0.187 0.000 1.116 8 N CA 0.111 53.251 53.050 0.149 0.000 0.881 8 N CB 0.877 39.414 38.487 0.082 0.000 1.006 8 N HN 0.389 nan 8.380 nan 0.000 0.491 9 S N 0.784 116.561 115.700 0.128 0.000 2.578 9 S HA 0.205 4.673 4.470 -0.002 0.000 0.301 9 S C -0.226 174.617 174.600 0.406 0.000 1.091 9 S CA -0.827 57.539 58.200 0.277 0.000 1.032 9 S CB 1.491 64.858 63.200 0.278 0.000 1.064 9 S HN 0.308 nan 8.310 nan 0.000 0.508 10 H N 0.301 119.542 119.070 0.285 0.000 2.771 10 H HA 0.671 5.225 4.556 -0.003 0.000 0.364 10 H C 0.419 175.938 175.328 0.319 0.000 1.133 10 H CA 0.189 56.390 56.048 0.255 0.000 1.423 10 H CB 0.069 29.895 29.762 0.107 0.000 1.425 10 H HN 0.834 nan 8.280 nan 0.000 0.606 11 G N 0.673 109.515 108.800 0.070 0.000 2.367 11 G HA2 0.223 4.181 3.960 -0.002 0.000 0.272 11 G HA3 0.223 4.181 3.960 -0.002 0.000 0.272 11 G C -1.495 173.342 174.900 -0.106 0.000 1.271 11 G CA -0.311 44.626 45.100 -0.272 0.000 0.893 11 G HN 0.800 nan 8.290 nan 0.000 0.485 12 T N 0.479 114.862 114.554 -0.285 0.000 2.848 12 T HA 0.610 4.958 4.350 -0.002 0.000 0.285 12 T C -1.161 173.538 174.700 -0.002 0.000 0.995 12 T CA -0.249 61.798 62.100 -0.090 0.000 0.970 12 T CB 1.712 70.508 68.868 -0.119 0.000 0.976 12 T HN 0.787 nan 8.240 nan 0.000 0.441 13 L N 3.877 125.174 121.223 0.122 0.000 2.322 13 L HA 0.835 5.174 4.340 -0.002 0.000 0.281 13 L C -0.226 176.696 176.870 0.086 0.000 1.014 13 L CA 0.156 55.098 54.840 0.171 0.000 0.815 13 L CB 1.304 43.492 42.059 0.216 0.000 1.247 13 L HN 0.833 nan 8.230 nan 0.000 0.421 14 S N 3.929 119.670 115.700 0.068 0.000 2.656 14 S HA 0.633 5.101 4.470 -0.002 0.000 0.273 14 S C -0.952 173.662 174.600 0.024 0.000 1.168 14 S CA -1.062 57.158 58.200 0.033 0.000 0.817 14 S CB 1.320 64.522 63.200 0.004 0.000 1.146 14 S HN 0.802 nan 8.310 nan 0.000 0.475 15 R N 0.530 121.003 120.500 -0.044 0.000 2.312 15 R HA 0.492 4.831 4.340 -0.002 0.000 0.311 15 R C -1.484 174.743 176.300 -0.122 0.000 1.004 15 R CA -0.273 55.709 56.100 -0.196 0.000 0.902 15 R CB 0.494 30.514 30.300 -0.466 0.000 1.073 15 R HN 0.898 nan 8.270 nan 0.000 0.457 16 H N 3.901 122.840 119.070 -0.218 0.000 2.906 16 H HA 0.221 4.776 4.556 -0.001 0.000 0.324 16 H C -0.501 174.727 175.328 -0.166 0.000 0.973 16 H CA 0.124 56.082 56.048 -0.150 0.000 1.321 16 H CB 0.589 30.299 29.762 -0.085 0.000 1.535 16 H HN 0.948 nan 8.280 nan 0.000 0.518 17 E N 2.486 122.360 120.200 -0.543 0.000 3.213 17 E HA -0.339 4.010 4.350 -0.002 0.000 0.374 17 E C -0.326 176.081 176.600 -0.322 0.000 1.500 17 E CA 1.235 57.386 56.400 -0.415 0.000 1.497 17 E CB -0.904 28.536 29.700 -0.433 0.000 1.692 17 E HN 0.670 nan 8.360 nan 0.000 0.494 18 N N 1.640 120.223 118.700 -0.194 0.000 2.389 18 N HA 0.130 4.869 4.740 -0.002 0.000 0.260 18 N C -0.340 175.217 175.510 0.080 0.000 1.191 18 N CA 0.909 53.904 53.050 -0.092 0.000 0.885 18 N CB 1.026 39.536 38.487 0.038 0.000 1.162 18 N HN 0.474 nan 8.380 nan 0.000 0.512 19 T N -2.958 111.587 114.554 -0.015 0.000 2.716 19 T HA 0.611 4.960 4.350 -0.002 0.000 0.286 19 T C -0.598 174.172 174.700 0.116 0.000 1.052 19 T CA -0.663 61.517 62.100 0.134 0.000 1.024 19 T CB 1.394 70.317 68.868 0.091 0.000 1.349 19 T HN -0.210 nan 8.240 nan 0.000 0.525 20 L N 0.911 122.219 121.223 0.141 0.000 2.360 20 L HA 0.735 5.073 4.340 -0.002 0.000 0.271 20 L C 0.304 177.214 176.870 0.067 0.000 1.057 20 L CA -0.463 54.442 54.840 0.108 0.000 0.803 20 L CB 1.403 43.502 42.059 0.067 0.000 1.207 20 L HN 0.853 nan 8.230 nan 0.000 0.445 21 R N 2.139 122.684 120.500 0.076 0.000 2.574 21 R HA 0.488 4.827 4.340 -0.002 0.000 0.288 21 R C -1.968 174.406 176.300 0.124 0.000 1.004 21 R CA -0.557 55.582 56.100 0.065 0.000 0.895 21 R CB 1.264 31.562 30.300 -0.002 0.000 1.191 21 R HN 0.434 nan 8.270 nan 0.000 0.444 22 F N 3.141 123.083 119.950 -0.013 0.000 2.467 22 F HA 0.505 5.032 4.527 -0.000 0.000 0.336 22 F C -0.972 174.818 175.800 -0.017 0.000 1.123 22 F CA -0.325 57.679 58.000 0.008 0.000 0.964 22 F CB 1.678 40.714 39.000 0.060 0.000 1.136 22 F HN 0.559 nan 8.300 nan 0.000 0.447 23 E N 3.843 123.570 120.200 -0.789 0.000 2.367 23 E HA 0.418 4.766 4.350 -0.002 0.000 0.273 23 E C -1.483 174.636 176.600 -0.801 0.000 0.903 23 E CA -1.038 54.984 56.400 -0.631 0.000 0.764 23 E CB 2.544 32.051 29.700 -0.320 0.000 1.252 23 E HN 0.758 nan 8.360 nan 0.000 0.446 27 V N 1.969 121.854 119.914 -0.048 0.000 2.656 27 V HA 0.612 4.731 4.120 -0.002 0.000 0.307 27 V C -1.521 174.535 176.094 -0.064 0.000 1.051 27 V CA -0.420 61.869 62.300 -0.019 0.000 0.893 27 V CB 1.711 33.568 31.823 0.056 0.000 0.999 27 V HN 0.287 nan 8.190 nan 0.000 0.426 28 K N 6.012 126.392 120.400 -0.033 0.000 2.559 28 K HA 0.513 4.832 4.320 -0.002 0.000 0.249 28 K C -1.155 175.448 176.600 0.005 0.000 0.958 28 K CA -0.654 55.600 56.287 -0.055 0.000 0.901 28 K CB 1.159 33.606 32.500 -0.088 0.000 1.124 28 K HN 0.732 nan 8.250 nan 0.000 0.437 29 K N 3.859 124.298 120.400 0.065 0.000 2.376 29 K HA 0.242 4.561 4.320 -0.002 0.000 0.257 29 K C -1.258 175.386 176.600 0.073 0.000 0.939 29 K CA -0.677 55.667 56.287 0.095 0.000 0.809 29 K CB 1.251 33.857 32.500 0.176 0.000 1.121 29 K HN 0.494 nan 8.250 nan 0.000 0.425 30 D N 3.790 124.215 120.400 0.042 0.000 2.256 30 D HA 0.308 4.947 4.640 -0.002 0.000 0.250 30 D C -0.303 176.010 176.300 0.021 0.000 1.093 30 D CA 0.003 54.026 54.000 0.038 0.000 0.882 30 D CB 1.060 41.891 40.800 0.053 0.000 1.185 30 D HN 0.427 nan 8.370 nan 0.000 0.437 31 I N 3.192 123.755 120.570 -0.013 0.000 2.411 31 I HA 0.218 4.386 4.170 -0.002 0.000 0.284 31 I C -2.353 173.737 176.117 -0.045 0.000 1.012 31 I CA -2.217 59.024 61.300 -0.098 0.000 1.119 31 I CB 2.069 39.873 38.000 -0.327 0.000 1.261 31 I HN -0.049 nan 8.210 nan 0.000 0.448 32 P HA -0.047 nan 4.420 nan 0.000 0.261 32 P C 0.806 178.114 177.300 0.013 0.000 1.203 32 P CA 0.235 63.348 63.100 0.021 0.000 0.767 32 P CB 0.934 32.649 31.700 0.026 0.000 0.785 33 V N 4.392 124.337 119.914 0.051 0.000 2.809 33 V HA -0.170 3.949 4.120 -0.002 0.000 0.256 33 V C 1.670 177.767 176.094 0.006 0.000 1.080 33 V CA 1.574 63.891 62.300 0.029 0.000 1.102 33 V CB -0.725 31.138 31.823 0.067 0.000 0.705 33 V HN 0.455 nan 8.190 nan 0.000 0.475 34 E N -0.227 119.987 120.200 0.024 0.000 2.265 34 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 34 E C 1.537 178.150 176.600 0.022 0.000 0.996 34 E CA 1.431 57.841 56.400 0.018 0.000 0.832 34 E CB -0.395 29.321 29.700 0.027 0.000 0.756 34 E HN 0.685 nan 8.360 nan 0.000 0.491 35 D N 0.790 121.208 120.400 0.030 0.000 2.277 35 D HA 0.023 4.662 4.640 -0.002 0.000 0.209 35 D C 0.522 176.859 176.300 0.063 0.000 0.970 35 D CA 0.174 54.202 54.000 0.047 0.000 0.874 35 D CB 0.567 41.402 40.800 0.058 0.000 0.982 35 D HN -0.023 nan 8.370 nan 0.000 0.504 36 V N 2.122 122.067 119.914 0.053 0.000 2.585 36 V HA -0.011 4.108 4.120 -0.002 0.000 0.296 36 V C 1.259 177.387 176.094 0.058 0.000 1.035 36 V CA 0.553 62.900 62.300 0.077 0.000 1.084 36 V CB 1.269 33.120 31.823 0.048 0.000 0.953 36 V HN 0.035 nan 8.190 nan 0.000 0.483 37 E N 2.513 122.769 120.200 0.093 0.000 2.290 37 E HA 0.218 4.567 4.350 -0.002 0.000 0.199 37 E C 0.136 176.776 176.600 0.066 0.000 0.912 37 E CA 0.225 56.669 56.400 0.073 0.000 0.924 37 E CB 0.798 30.556 29.700 0.097 0.000 0.901 37 E HN 0.792 nan 8.360 nan 0.000 0.487 38 E N 0.277 120.545 120.200 0.113 0.000 2.390 38 E HA 0.458 4.806 4.350 -0.002 0.000 0.277 38 E C -1.322 175.338 176.600 0.100 0.000 0.939 38 E CA -0.445 55.987 56.400 0.053 0.000 0.769 38 E CB 2.668 32.453 29.700 0.141 0.000 1.251 38 E HN -0.073 nan 8.360 nan 0.000 0.450 39 I N 2.239 122.753 120.570 -0.093 0.000 2.447 39 I HA 0.373 4.542 4.170 -0.002 0.000 0.287 39 I C -1.146 174.830 176.117 -0.236 0.000 1.023 39 I CA -0.581 60.715 61.300 -0.007 0.000 1.083 39 I CB 1.039 39.023 38.000 -0.026 0.000 1.245 39 I HN 0.333 nan 8.210 nan 0.000 0.434 40 F N 5.471 125.336 119.950 -0.141 0.000 2.427 40 F HA 0.492 5.018 4.527 -0.002 0.000 0.346 40 F C 0.035 175.592 175.800 -0.405 0.000 1.120 40 F CA -0.825 56.975 58.000 -0.334 0.000 1.033 40 F CB 1.852 40.449 39.000 -0.672 0.000 1.126 40 F HN 0.015 nan 8.300 nan 0.000 0.462 41 V N 4.862 124.605 119.914 -0.286 0.000 2.347 41 V HA 0.226 4.345 4.120 -0.002 0.000 0.280 41 V C -0.422 175.538 176.094 -0.223 0.000 1.021 41 V CA -0.429 61.773 62.300 -0.164 0.000 0.847 41 V CB 1.023 32.800 31.823 -0.077 0.000 0.990 41 V HN 0.636 nan 8.190 nan 0.000 0.444 42 F N 3.174 123.216 119.950 0.153 0.000 2.791 42 F HA 0.745 5.270 4.527 -0.002 0.000 0.308 42 F C 0.770 176.693 175.800 0.205 0.000 1.138 42 F CA 0.018 58.104 58.000 0.144 0.000 1.294 42 F CB 0.671 39.664 39.000 -0.011 0.000 0.975 42 F HN 0.581 nan 8.300 nan 0.000 0.512 43 A N -0.933 122.095 122.820 0.347 0.000 2.568 43 A HA 0.695 5.014 4.320 -0.002 0.000 0.291 43 A C -1.072 176.681 177.584 0.281 0.000 1.159 43 A CA -0.725 51.520 52.037 0.348 0.000 0.679 43 A CB 0.830 20.035 19.000 0.342 0.000 1.285 43 A HN -0.079 nan 8.150 nan 0.000 0.428 44 E N -0.305 120.039 120.200 0.240 0.000 2.316 44 E HA 0.524 4.873 4.350 -0.002 0.000 0.275 44 E C -1.326 175.411 176.600 0.229 0.000 1.029 44 E CA 0.222 56.737 56.400 0.192 0.000 0.871 44 E CB 0.885 30.663 29.700 0.130 0.000 1.022 44 E HN 0.525 nan 8.360 nan 0.000 0.418 45 L N 2.509 123.852 121.223 0.200 0.000 2.422 45 L HA 0.529 4.868 4.340 -0.002 0.000 0.264 45 L C -0.903 176.049 176.870 0.135 0.000 0.984 45 L CA -0.349 54.618 54.840 0.212 0.000 0.819 45 L CB 2.311 44.542 42.059 0.286 0.000 1.330 45 L HN 0.413 nan 8.230 nan 0.000 0.410 46 S N 4.372 120.137 115.700 0.108 0.000 2.454 46 S HA 0.927 5.396 4.470 -0.002 0.000 0.306 46 S C -0.799 173.836 174.600 0.059 0.000 1.100 46 S CA -0.506 57.727 58.200 0.055 0.000 1.087 46 S CB 0.471 63.685 63.200 0.024 0.000 1.019 46 S HN 0.663 nan 8.310 nan 0.000 0.480 47 L N 2.113 123.358 121.223 0.036 0.000 2.669 47 L HA 0.832 5.171 4.340 -0.002 0.000 0.255 47 L C -1.264 175.601 176.870 -0.007 0.000 1.123 47 L CA -1.299 53.559 54.840 0.030 0.000 0.941 47 L CB 1.563 43.660 42.059 0.064 0.000 1.552 47 L HN 0.656 nan 8.230 nan 0.000 0.394 48 N N -3.024 115.663 118.700 -0.021 0.000 2.853 48 N HA 0.377 5.116 4.740 -0.002 0.000 0.258 48 N C 0.248 175.722 175.510 -0.060 0.000 1.444 48 N CA -0.160 52.867 53.050 -0.037 0.000 0.837 48 N CB 0.728 39.199 38.487 -0.026 0.000 1.489 48 N HN 0.734 nan 8.380 nan 0.000 0.529 49 T N -2.951 111.569 114.554 -0.056 0.000 2.881 49 T HA -0.163 4.186 4.350 -0.002 0.000 0.270 49 T C 1.362 176.039 174.700 -0.037 0.000 1.068 49 T CA 1.444 63.506 62.100 -0.064 0.000 1.131 49 T CB -0.175 68.673 68.868 -0.034 0.000 0.871 49 T HN 0.642 nan 8.240 nan 0.000 0.479 50 K N 0.603 120.992 120.400 -0.019 0.000 2.097 50 K HA -0.034 4.285 4.320 -0.002 0.000 0.206 50 K C 2.278 178.895 176.600 0.029 0.000 1.049 50 K CA 0.982 57.268 56.287 -0.001 0.000 0.933 50 K CB -0.312 32.175 32.500 -0.021 0.000 0.717 50 K HN 0.313 nan 8.250 nan 0.000 0.442 51 L N 1.400 122.630 121.223 0.011 0.000 2.044 51 L HA -0.123 4.216 4.340 -0.002 0.000 0.205 51 L C 1.988 178.880 176.870 0.036 0.000 1.075 51 L CA 1.543 56.417 54.840 0.057 0.000 0.747 51 L CB -0.839 41.237 42.059 0.028 0.000 0.903 51 L HN 0.316 nan 8.230 nan 0.000 0.435 52 L N 0.404 121.547 121.223 -0.133 0.000 2.046 52 L HA -0.246 4.092 4.340 -0.002 0.000 0.208 52 L C 2.362 179.168 176.870 -0.106 0.000 1.077 52 L CA 1.325 55.930 54.840 -0.391 0.000 0.747 52 L CB -0.808 40.775 42.059 -0.794 0.000 0.896 52 L HN 0.358 nan 8.230 nan 0.000 0.432 53 N N -0.244 118.465 118.700 0.015 0.000 2.244 53 N HA -0.195 4.544 4.740 -0.002 0.000 0.183 53 N C 1.657 177.269 175.510 0.169 0.000 1.016 53 N CA 1.105 54.226 53.050 0.119 0.000 0.866 53 N CB -0.353 38.192 38.487 0.096 0.000 0.980 53 N HN 0.215 nan 8.380 nan 0.000 0.430 54 F N 1.678 121.636 119.950 0.013 0.000 2.146 54 F HA 0.047 4.574 4.527 -0.001 0.000 0.298 54 F C 1.975 177.798 175.800 0.039 0.000 1.096 54 F CA 0.850 58.861 58.000 0.018 0.000 1.275 54 F CB -0.384 38.615 39.000 -0.001 0.000 1.008 54 F HN -0.088 nan 8.300 nan 0.000 0.480 55 L N -0.223 120.987 121.223 -0.021 0.000 2.093 55 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 55 L C 2.770 179.644 176.870 0.006 0.000 1.085 55 L CA 1.123 55.917 54.840 -0.077 0.000 0.755 55 L CB -1.276 40.818 42.059 0.058 0.000 0.904 55 L HN 0.217 nan 8.230 nan 0.000 0.435 56 A N 0.373 123.294 122.820 0.168 0.000 1.902 56 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 56 A C 2.548 180.144 177.584 0.020 0.000 1.181 56 A CA 2.018 54.144 52.037 0.148 0.000 0.623 56 A CB -0.723 18.428 19.000 0.251 0.000 0.818 56 A HN 0.525 nan 8.150 nan 0.000 0.443 57 S N -0.459 115.233 115.700 -0.013 0.000 2.399 57 S HA -0.136 4.333 4.470 -0.002 0.000 0.231 57 S C 1.604 176.138 174.600 -0.111 0.000 1.022 57 S CA 1.443 59.617 58.200 -0.044 0.000 0.983 57 S CB -0.198 62.993 63.200 -0.014 0.000 0.803 57 S HN 0.449 nan 8.310 nan 0.000 0.480 58 K N 0.820 121.095 120.400 -0.208 0.000 2.393 58 K HA 0.251 4.570 4.320 -0.002 0.000 0.193 58 K C 1.355 177.887 176.600 -0.113 0.000 1.026 58 K CA 0.642 56.807 56.287 -0.202 0.000 1.064 58 K CB -0.502 31.795 32.500 -0.338 0.000 0.833 58 K HN 0.627 nan 8.250 nan 0.000 0.521 59 G N 2.213 110.965 108.800 -0.080 0.000 2.182 59 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.248 59 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.248 59 G C -0.058 174.810 174.900 -0.053 0.000 1.042 59 G CA -0.069 45.000 45.100 -0.051 0.000 0.775 59 G HN 0.278 nan 8.290 nan 0.000 0.501 60 I N 1.069 121.601 120.570 -0.064 0.000 2.330 60 I HA 0.309 4.477 4.170 -0.002 0.000 0.289 60 I C -2.074 173.983 176.117 -0.099 0.000 1.001 60 I CA -2.498 58.759 61.300 -0.072 0.000 1.193 60 I CB 1.901 39.854 38.000 -0.079 0.000 1.345 60 I HN -0.117 nan 8.210 nan 0.000 0.461 61 P HA 0.213 nan 4.420 nan 0.000 0.277 61 P C -0.993 175.975 177.300 -0.553 0.000 1.240 61 P CA -0.463 62.394 63.100 -0.406 0.000 0.798 61 P CB 0.888 32.278 31.700 -0.517 0.000 0.979 62 L N 3.585 124.452 121.223 -0.595 0.000 2.353 62 L HA 0.335 4.674 4.340 -0.002 0.000 0.270 62 L C -0.836 175.466 176.870 -0.946 0.000 1.003 62 L CA -0.397 54.040 54.840 -0.673 0.000 0.862 62 L CB -0.040 41.770 42.059 -0.414 0.000 1.221 62 L HN 0.374 nan 8.230 nan 0.000 0.430 63 H N 5.232 123.881 119.070 -0.702 0.000 2.620 63 H HA 0.315 4.870 4.556 -0.002 0.000 0.313 63 H C -0.997 174.030 175.328 -0.503 0.000 1.075 63 H CA -0.041 55.696 56.048 -0.519 0.000 1.397 63 H CB 0.584 30.044 29.762 -0.504 0.000 1.446 63 H HN 0.373 nan 8.280 nan 0.000 0.493 64 F N 3.245 123.113 119.950 -0.136 0.000 2.436 64 F HA 0.361 4.886 4.527 -0.002 0.000 0.340 64 F C -0.164 175.417 175.800 -0.364 0.000 1.113 64 F CA -0.519 57.378 58.000 -0.172 0.000 1.022 64 F CB 0.892 39.778 39.000 -0.191 0.000 1.128 64 F HN 0.328 nan 8.300 nan 0.000 0.466 65 F N 1.598 121.573 119.950 0.041 0.000 2.576 65 F HA 0.365 4.891 4.527 -0.002 0.000 0.313 65 F C -0.003 175.891 175.800 0.156 0.000 1.078 65 F CA -1.232 56.810 58.000 0.069 0.000 0.921 65 F CB 1.578 40.562 39.000 -0.026 0.000 1.232 65 F HN 0.463 nan 8.300 nan 0.000 0.459 66 N N 0.599 119.535 118.700 0.393 0.000 2.347 66 N HA -0.004 4.735 4.740 -0.002 0.000 0.253 66 N C 0.743 176.449 175.510 0.326 0.000 1.274 66 N CA -0.404 52.840 53.050 0.324 0.000 0.941 66 N CB 0.041 38.712 38.487 0.307 0.000 1.200 66 N HN 0.667 nan 8.380 nan 0.000 0.514 67 Y N -0.374 119.954 120.300 0.047 0.000 2.228 67 Y HA -0.232 4.318 4.550 -0.001 0.000 0.285 67 Y C 0.786 176.606 175.900 -0.134 0.000 1.178 67 Y CA 1.679 59.714 58.100 -0.110 0.000 1.202 67 Y CB -0.352 37.876 38.460 -0.386 0.000 0.974 67 Y HN 0.597 nan 8.280 nan 0.000 0.527 68 Y N -0.638 119.734 120.300 0.121 0.000 2.490 68 Y HA 0.277 4.826 4.550 -0.002 0.000 0.281 68 Y C 1.989 177.929 175.900 0.066 0.000 1.174 68 Y CA 0.348 58.455 58.100 0.011 0.000 1.295 68 Y CB -0.080 38.429 38.460 0.083 0.000 1.062 68 Y HN 0.197 nan 8.280 nan 0.000 0.522 69 G N -1.098 107.889 108.800 0.313 0.000 2.179 69 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.220 69 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.220 69 G C -0.153 175.048 174.900 0.502 0.000 0.990 69 G CA -0.321 44.996 45.100 0.363 0.000 0.646 69 G HN 0.337 nan 8.290 nan 0.000 0.517 70 Y N 1.513 122.008 120.300 0.325 0.000 2.480 70 Y HA 0.533 5.081 4.550 -0.002 0.000 0.341 70 Y C 0.526 176.549 175.900 0.204 0.000 1.031 70 Y CA -1.419 56.805 58.100 0.207 0.000 1.295 70 Y CB 0.097 38.647 38.460 0.150 0.000 1.162 70 Y HN 0.285 nan 8.280 nan 0.000 0.523 71 Y N 6.247 126.241 120.300 -0.511 0.000 2.465 71 Y HA 0.113 4.661 4.550 -0.002 0.000 0.331 71 Y C 1.263 176.790 175.900 -0.621 0.000 1.102 71 Y CA 0.547 58.165 58.100 -0.803 0.000 1.358 71 Y CB 0.931 38.925 38.460 -0.776 0.000 1.213 71 Y HN 0.800 nan 8.280 nan 0.000 0.525 72 T N 1.466 115.479 114.554 -0.902 0.000 3.000 72 T HA 0.596 4.944 4.350 -0.002 0.000 0.248 72 T C 0.665 174.920 174.700 -0.742 0.000 1.034 72 T CA 0.332 62.084 62.100 -0.580 0.000 1.060 72 T CB -0.014 68.722 68.868 -0.222 0.000 0.983 72 T HN 1.049 nan 8.240 nan 0.000 0.482 73 G N -0.440 107.633 108.800 -1.211 0.000 2.337 73 G HA2 0.439 4.398 3.960 -0.002 0.000 0.298 73 G HA3 0.439 4.398 3.960 -0.002 0.000 0.298 73 G C -1.598 173.142 174.900 -0.266 0.000 1.335 73 G CA -0.519 44.172 45.100 -0.682 0.000 0.875 73 G HN 0.246 nan 8.290 nan 0.000 0.579 74 T N 0.239 114.807 114.554 0.024 0.000 2.916 74 T HA 0.519 4.868 4.350 -0.002 0.000 0.298 74 T C -1.320 173.308 174.700 -0.119 0.000 1.031 74 T CA -0.315 61.736 62.100 -0.081 0.000 0.993 74 T CB 1.645 70.290 68.868 -0.372 0.000 1.045 74 T HN 0.836 nan 8.240 nan 0.000 0.454 75 F N 4.205 124.035 119.950 -0.200 0.000 2.404 75 F HA 0.507 5.033 4.527 -0.001 0.000 0.359 75 F C -1.227 174.416 175.800 -0.263 0.000 1.134 75 F CA -1.069 56.874 58.000 -0.095 0.000 1.160 75 F CB -0.004 39.006 39.000 0.016 0.000 1.186 75 F HN 0.486 nan 8.300 nan 0.000 0.526 76 Y N 7.200 127.119 120.300 -0.636 0.000 2.367 76 Y HA 0.397 4.946 4.550 -0.002 0.000 0.342 76 Y C -1.885 173.536 175.900 -0.799 0.000 0.979 76 Y CA -2.518 55.246 58.100 -0.559 0.000 1.161 76 Y CB 0.398 38.695 38.460 -0.272 0.000 1.155 76 Y HN 0.551 nan 8.280 nan 0.000 0.503 77 P HA 0.051 nan 4.420 nan 0.000 0.268 77 P C 0.897 178.094 177.300 -0.172 0.000 1.208 77 P CA -0.225 62.673 63.100 -0.338 0.000 0.777 77 P CB 0.807 32.426 31.700 -0.135 0.000 0.875 78 R N 1.663 122.101 120.500 -0.104 0.000 2.096 78 R HA -0.169 4.170 4.340 -0.002 0.000 0.240 78 R C -0.118 176.153 176.300 -0.048 0.000 1.139 78 R CA 1.645 57.711 56.100 -0.057 0.000 0.952 78 R CB 0.063 30.353 30.300 -0.017 0.000 0.854 78 R HN 0.569 nan 8.270 nan 0.000 0.436 79 E N 0.564 120.740 120.200 -0.040 0.000 2.267 79 E HA 0.201 4.550 4.350 -0.002 0.000 0.248 79 E C -1.438 175.145 176.600 -0.028 0.000 0.899 79 E CA -0.383 55.999 56.400 -0.030 0.000 0.764 79 E CB 2.135 31.823 29.700 -0.021 0.000 1.227 79 E HN 0.090 nan 8.360 nan 0.000 0.421 80 S N 2.041 117.729 115.700 -0.020 0.000 2.474 80 S HA 0.191 4.660 4.470 -0.002 0.000 0.276 80 S C 0.392 174.991 174.600 -0.001 0.000 1.227 80 S CA -0.566 57.632 58.200 -0.003 0.000 1.050 80 S CB 0.677 63.901 63.200 0.040 0.000 0.939 80 S HN 0.565 nan 8.310 nan 0.000 0.490 85 H N 0.481 119.551 119.070 -0.001 0.000 2.363 85 H HA 0.094 4.649 4.556 -0.002 0.000 0.301 85 H C 2.377 177.714 175.328 0.015 0.000 1.074 85 H CA 1.790 57.842 56.048 0.008 0.000 1.354 85 H CB 0.190 29.956 29.762 0.006 0.000 1.397 85 H HN 0.313 nan 8.280 nan 0.000 0.516 86 L N 0.035 121.221 121.223 -0.061 0.000 2.042 86 L HA -0.099 4.240 4.340 -0.002 0.000 0.210 86 L C 2.260 179.077 176.870 -0.088 0.000 1.076 86 L CA 1.502 56.274 54.840 -0.113 0.000 0.749 86 L CB -1.050 40.991 42.059 -0.030 0.000 0.893 86 L HN 0.441 nan 8.230 nan 0.000 0.432 87 L N -0.668 120.528 121.223 -0.046 0.000 2.042 87 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 87 L C 2.336 179.195 176.870 -0.018 0.000 1.076 87 L CA 1.775 56.598 54.840 -0.027 0.000 0.749 87 L CB -0.690 41.355 42.059 -0.024 0.000 0.893 87 L HN 0.240 nan 8.230 nan 0.000 0.432 88 I N -0.412 120.137 120.570 -0.034 0.000 2.179 88 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 88 I C 2.435 178.552 176.117 -0.000 0.000 1.088 88 I CA 1.164 62.458 61.300 -0.010 0.000 1.357 88 I CB -1.458 36.541 38.000 -0.001 0.000 1.051 88 I HN 0.290 nan 8.210 nan 0.000 0.409 89 K N 0.824 121.171 120.400 -0.089 0.000 2.097 89 K HA -0.166 4.152 4.320 -0.002 0.000 0.206 89 K C 2.062 178.732 176.600 0.117 0.000 1.049 89 K CA 1.148 57.421 56.287 -0.023 0.000 0.933 89 K CB -0.330 32.057 32.500 -0.188 0.000 0.717 89 K HN 0.498 nan 8.250 nan 0.000 0.442 90 Q N 0.205 120.056 119.800 0.085 0.000 2.020 90 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 90 Q C 2.099 178.295 176.000 0.327 0.000 0.982 90 Q CA 1.494 57.422 55.803 0.209 0.000 0.838 90 Q CB -0.073 28.736 28.738 0.119 0.000 0.899 90 Q HN 0.044 nan 8.270 nan 0.000 0.423 91 V N 0.816 120.847 119.914 0.196 0.000 2.626 91 V HA -0.217 3.901 4.120 -0.002 0.000 0.252 91 V C 2.039 178.309 176.094 0.294 0.000 1.067 91 V CA 1.721 64.147 62.300 0.209 0.000 1.081 91 V CB -0.526 31.355 31.823 0.097 0.000 0.686 91 V HN 0.383 nan 8.190 nan 0.000 0.468 92 E N 0.072 120.423 120.200 0.252 0.000 2.077 92 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 92 E C 2.039 178.767 176.600 0.213 0.000 0.989 92 E CA 1.458 57.979 56.400 0.201 0.000 0.800 92 E CB -0.084 29.716 29.700 0.165 0.000 0.746 92 E HN 0.739 nan 8.360 nan 0.000 0.452 93 H N -1.838 117.355 119.070 0.205 0.000 2.559 93 H HA -0.025 4.530 4.556 -0.002 0.000 0.273 93 H C 0.991 176.527 175.328 0.345 0.000 1.000 93 H CA 1.138 57.294 56.048 0.179 0.000 1.195 93 H CB 0.046 29.824 29.762 0.027 0.000 1.368 93 H HN 0.316 nan 8.280 nan 0.000 0.592 94 Y N 0.004 120.581 120.300 0.462 0.000 2.343 94 Y HA 0.049 4.598 4.550 -0.002 0.000 0.294 94 Y C 1.776 177.792 175.900 0.193 0.000 1.122 94 Y CA 0.631 58.962 58.100 0.384 0.000 1.173 94 Y CB -0.155 38.439 38.460 0.223 0.000 1.077 94 Y HN 0.052 nan 8.280 nan 0.000 0.542 95 L N 0.281 121.627 121.223 0.205 0.000 2.083 95 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 95 L C 0.637 177.487 176.870 -0.032 0.000 1.083 95 L CA 1.279 56.160 54.840 0.068 0.000 0.752 95 L CB -0.467 41.674 42.059 0.137 0.000 0.899 95 L HN 0.215 nan 8.230 nan 0.000 0.433 96 D N 0.565 120.956 120.400 -0.016 0.000 2.402 96 D HA 0.138 4.777 4.640 -0.002 0.000 0.235 96 D C 1.091 177.358 176.300 -0.055 0.000 1.226 96 D CA 0.408 54.379 54.000 -0.047 0.000 0.918 96 D CB 1.585 42.337 40.800 -0.081 0.000 1.043 96 D HN 0.124 nan 8.370 nan 0.000 0.506 97 A N 4.285 127.064 122.820 -0.068 0.000 1.971 97 A HA -0.292 4.027 4.320 -0.002 0.000 0.222 97 A C 1.981 179.554 177.584 -0.019 0.000 1.182 97 A CA 2.045 54.044 52.037 -0.064 0.000 0.649 97 A CB -0.550 18.418 19.000 -0.053 0.000 0.818 97 A HN 0.740 nan 8.150 nan 0.000 0.458 98 Q N -0.543 119.248 119.800 -0.014 0.000 2.079 98 Q HA -0.180 4.158 4.340 -0.002 0.000 0.200 98 Q C 1.994 178.019 176.000 0.043 0.000 0.974 98 Q CA 1.763 57.572 55.803 0.009 0.000 0.840 98 Q CB -0.133 28.598 28.738 -0.012 0.000 0.898 98 Q HN 0.703 nan 8.270 nan 0.000 0.430 99 K N 0.090 120.495 120.400 0.009 0.000 2.097 99 K HA -0.135 4.184 4.320 -0.002 0.000 0.205 99 K C 2.297 178.974 176.600 0.129 0.000 1.050 99 K CA 1.099 57.413 56.287 0.045 0.000 0.938 99 K CB -0.131 32.281 32.500 -0.146 0.000 0.718 99 K HN 0.147 nan 8.250 nan 0.000 0.442 100 R N 1.095 121.657 120.500 0.104 0.000 2.070 100 R HA -0.140 4.198 4.340 -0.002 0.000 0.233 100 R C 2.303 178.691 176.300 0.147 0.000 1.137 100 R CA 1.200 57.406 56.100 0.176 0.000 0.945 100 R CB -0.335 30.028 30.300 0.106 0.000 0.845 100 R HN 0.095 nan 8.270 nan 0.000 0.430 101 L N 0.536 121.818 121.223 0.098 0.000 2.079 101 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 101 L C 2.079 178.990 176.870 0.067 0.000 1.081 101 L CA 1.794 56.681 54.840 0.078 0.000 0.752 101 L CB -0.870 41.224 42.059 0.058 0.000 0.896 101 L HN 0.287 nan 8.230 nan 0.000 0.433 102 Y N -0.514 119.790 120.300 0.005 0.000 2.145 102 Y HA -0.238 4.311 4.550 -0.002 0.000 0.286 102 Y C 2.215 178.070 175.900 -0.075 0.000 1.145 102 Y CA 2.049 60.138 58.100 -0.018 0.000 1.148 102 Y CB -0.304 38.165 38.460 0.014 0.000 0.981 102 Y HN 0.196 nan 8.280 nan 0.000 0.507 103 L N -0.498 120.620 121.223 -0.175 0.000 2.056 103 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 103 L C 2.798 179.508 176.870 -0.267 0.000 1.078 103 L CA 1.083 55.693 54.840 -0.384 0.000 0.749 103 L CB -0.994 40.860 42.059 -0.341 0.000 0.901 103 L HN 0.330 nan 8.230 nan 0.000 0.433 104 A N 0.211 123.063 122.820 0.053 0.000 1.883 104 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 104 A C 2.318 179.923 177.584 0.035 0.000 1.186 104 A CA 1.831 53.981 52.037 0.187 0.000 0.624 104 A CB -0.397 18.704 19.000 0.169 0.000 0.822 104 A HN 0.315 nan 8.150 nan 0.000 0.444 105 K N -0.150 120.191 120.400 -0.098 0.000 2.097 105 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 105 K C 2.381 178.845 176.600 -0.226 0.000 1.049 105 K CA 1.451 57.654 56.287 -0.139 0.000 0.933 105 K CB -0.211 32.191 32.500 -0.163 0.000 0.717 105 K HN 0.444 nan 8.250 nan 0.000 0.442 106 S N 0.786 116.225 115.700 -0.436 0.000 2.356 106 S HA -0.114 4.355 4.470 -0.002 0.000 0.223 106 S C 1.720 176.165 174.600 -0.259 0.000 1.032 106 S CA 1.334 59.249 58.200 -0.475 0.000 1.005 106 S CB -0.296 62.513 63.200 -0.652 0.000 0.867 106 S HN 0.169 nan 8.310 nan 0.000 0.449 107 F N 1.294 121.273 119.950 0.049 0.000 2.146 107 F HA -0.038 4.488 4.527 -0.002 0.000 0.298 107 F C 2.393 178.210 175.800 0.027 0.000 1.096 107 F CA 0.149 58.201 58.000 0.088 0.000 1.275 107 F CB -1.211 37.869 39.000 0.133 0.000 1.008 107 F HN 0.003 nan 8.300 nan 0.000 0.480 108 V N 0.305 120.313 119.914 0.155 0.000 2.343 108 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 108 V C 2.394 178.485 176.094 -0.004 0.000 1.051 108 V CA 1.624 63.967 62.300 0.072 0.000 1.036 108 V CB -0.598 31.248 31.823 0.038 0.000 0.654 108 V HN 0.280 nan 8.190 nan 0.000 0.451 109 I N 0.650 121.186 120.570 -0.057 0.000 2.208 109 I HA -0.195 3.973 4.170 -0.002 0.000 0.245 109 I C 2.558 178.619 176.117 -0.094 0.000 1.097 109 I CA 1.744 62.982 61.300 -0.104 0.000 1.363 109 I CB -0.857 37.057 38.000 -0.144 0.000 1.051 109 I HN 0.420 nan 8.210 nan 0.000 0.413 110 G N -0.526 108.235 108.800 -0.066 0.000 2.418 110 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 110 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 110 G C 1.766 176.638 174.900 -0.045 0.000 1.158 110 G CA 1.014 46.074 45.100 -0.067 0.000 0.771 110 G HN 0.392 nan 8.290 nan 0.000 0.545 111 S N 0.142 115.846 115.700 0.007 0.000 2.356 111 S HA -0.057 4.412 4.470 -0.002 0.000 0.223 111 S C 2.411 177.026 174.600 0.025 0.000 1.032 111 S CA 1.119 59.337 58.200 0.030 0.000 1.005 111 S CB -0.280 62.966 63.200 0.077 0.000 0.867 111 S HN 0.362 nan 8.310 nan 0.000 0.449 112 I N 1.031 121.570 120.570 -0.051 0.000 2.202 112 I HA -0.162 4.007 4.170 -0.002 0.000 0.242 112 I C 2.293 178.325 176.117 -0.143 0.000 1.091 112 I CA 1.062 62.239 61.300 -0.205 0.000 1.368 112 I CB -0.376 37.367 38.000 -0.429 0.000 1.058 112 I HN 0.313 nan 8.210 nan 0.000 0.410 113 L N 0.638 121.803 121.223 -0.096 0.000 2.042 113 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 113 L C 2.153 179.063 176.870 0.065 0.000 1.076 113 L CA 1.382 56.202 54.840 -0.034 0.000 0.749 113 L CB -0.607 41.420 42.059 -0.053 0.000 0.893 113 L HN 0.352 nan 8.230 nan 0.000 0.432 114 N N -0.433 118.301 118.700 0.057 0.000 2.409 114 N HA -0.042 4.697 4.740 -0.002 0.000 0.179 114 N C 1.871 177.497 175.510 0.195 0.000 1.032 114 N CA 0.828 53.947 53.050 0.114 0.000 0.898 114 N CB -0.040 38.437 38.487 -0.015 0.000 0.971 114 N HN 0.309 nan 8.380 nan 0.000 0.441 115 L N 0.933 122.291 121.223 0.224 0.000 2.109 115 L HA -0.051 4.288 4.340 -0.002 0.000 0.207 115 L C 2.421 179.538 176.870 0.411 0.000 1.086 115 L CA 0.861 55.918 54.840 0.362 0.000 0.760 115 L CB -0.235 42.101 42.059 0.462 0.000 0.910 115 L HN 0.204 nan 8.230 nan 0.000 0.437 116 E N -0.035 120.392 120.200 0.378 0.000 2.077 116 E HA -0.312 4.036 4.350 -0.002 0.000 0.193 116 E C 2.210 178.950 176.600 0.233 0.000 0.989 116 E CA 1.592 58.193 56.400 0.334 0.000 0.800 116 E CB -0.227 29.602 29.700 0.215 0.000 0.746 116 E HN 0.473 nan 8.360 nan 0.000 0.452 117 Y N 0.632 121.004 120.300 0.120 0.000 2.181 117 Y HA -0.180 4.369 4.550 -0.002 0.000 0.288 117 Y C 1.963 177.898 175.900 0.058 0.000 1.146 117 Y CA 1.542 59.698 58.100 0.093 0.000 1.164 117 Y CB -0.252 38.282 38.460 0.123 0.000 0.982 117 Y HN -0.071 nan 8.280 nan 0.000 0.515 118 V N -0.744 119.129 119.914 -0.068 0.000 2.283 118 V HA -0.267 3.852 4.120 -0.002 0.000 0.243 118 V C 1.701 177.567 176.094 -0.380 0.000 1.039 118 V CA 2.096 64.216 62.300 -0.300 0.000 1.016 118 V CB -0.821 30.832 31.823 -0.283 0.000 0.650 118 V HN 0.400 nan 8.190 nan 0.000 0.449 119 Y N -0.196 120.074 120.300 -0.049 0.000 2.523 119 Y HA 0.216 4.765 4.550 -0.002 0.000 0.279 119 Y C 1.240 177.106 175.900 -0.056 0.000 1.139 119 Y CA -0.284 57.778 58.100 -0.063 0.000 1.296 119 Y CB -0.192 38.214 38.460 -0.089 0.000 1.045 119 Y HN 0.214 nan 8.280 nan 0.000 0.538 120 K N 0.586 121.034 120.400 0.081 0.000 3.162 120 K HA -0.200 4.119 4.320 -0.002 0.000 0.268 120 K C -0.951 175.705 176.600 0.092 0.000 1.062 120 K CA 0.475 56.797 56.287 0.058 0.000 0.769 120 K CB -2.155 30.347 32.500 0.002 0.000 1.274 120 K HN 0.298 nan 8.250 nan 0.000 0.478 121 I N 0.749 121.405 120.570 0.144 0.000 2.389 121 I HA 0.072 4.241 4.170 -0.002 0.000 0.288 121 I C 0.687 176.955 176.117 0.250 0.000 0.999 121 I CA -0.689 60.687 61.300 0.126 0.000 1.129 121 I CB 1.875 39.856 38.000 -0.032 0.000 1.288 121 I HN 0.111 nan 8.210 nan 0.000 0.444 122 S N 4.395 120.217 115.700 0.203 0.000 2.575 122 S HA 0.137 4.606 4.470 -0.002 0.000 0.295 122 S C 0.990 175.780 174.600 0.316 0.000 1.267 122 S CA 0.180 58.505 58.200 0.208 0.000 1.074 122 S CB 0.621 63.910 63.200 0.149 0.000 0.829 122 S HN 0.748 nan 8.310 nan 0.000 0.497 123 A N 4.318 127.257 122.820 0.199 0.000 2.348 123 A HA 0.221 4.539 4.320 -0.002 0.000 0.224 123 A C 1.367 178.986 177.584 0.059 0.000 1.227 123 A CA 0.308 52.382 52.037 0.061 0.000 0.885 123 A CB -0.261 18.566 19.000 -0.288 0.000 0.933 123 A HN 0.811 nan 8.150 nan 0.000 0.506 124 D N 0.485 120.925 120.400 0.067 0.000 2.160 124 D HA -0.185 4.454 4.640 -0.002 0.000 0.189 124 D C 1.807 178.105 176.300 -0.004 0.000 1.003 124 D CA 2.423 56.436 54.000 0.023 0.000 0.846 124 D CB -0.500 40.315 40.800 0.026 0.000 0.949 124 D HN 0.357 nan 8.370 nan 0.000 0.446 125 T N -0.617 113.931 114.554 -0.011 0.000 2.746 125 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 125 T C 1.714 176.282 174.700 -0.220 0.000 1.039 125 T CA 0.983 62.998 62.100 -0.142 0.000 1.142 125 T CB -0.493 68.231 68.868 -0.240 0.000 0.866 125 T HN 0.226 nan 8.240 nan 0.000 0.444 126 Y N 1.100 121.380 120.300 -0.034 0.000 2.293 126 Y HA 0.088 4.637 4.550 -0.002 0.000 0.291 126 Y C 2.191 178.021 175.900 -0.117 0.000 1.137 126 Y CA 0.483 58.543 58.100 -0.067 0.000 1.202 126 Y CB -0.553 37.846 38.460 -0.101 0.000 0.990 126 Y HN 0.132 nan 8.280 nan 0.000 0.537 127 L N -0.250 120.963 121.223 -0.016 0.000 2.093 127 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 127 L C 1.968 178.810 176.870 -0.046 0.000 1.085 127 L CA 1.069 55.874 54.840 -0.059 0.000 0.755 127 L CB -0.467 41.546 42.059 -0.076 0.000 0.904 127 L HN 0.290 nan 8.230 nan 0.000 0.435 128 N N 0.260 118.931 118.700 -0.049 0.000 2.188 128 N HA -0.147 4.592 4.740 -0.002 0.000 0.184 128 N C 1.741 177.223 175.510 -0.046 0.000 1.018 128 N CA 1.097 54.118 53.050 -0.048 0.000 0.858 128 N CB -0.078 38.377 38.487 -0.054 0.000 0.989 128 N HN 0.370 nan 8.380 nan 0.000 0.426 129 K N 0.647 121.012 120.400 -0.058 0.000 2.057 129 K HA -0.020 4.299 4.320 -0.002 0.000 0.207 129 K C 2.042 178.635 176.600 -0.013 0.000 1.049 129 K CA 0.659 56.920 56.287 -0.043 0.000 0.931 129 K CB -0.156 32.309 32.500 -0.058 0.000 0.714 129 K HN -0.059 nan 8.250 nan 0.000 0.440 130 V N 1.778 121.689 119.914 -0.006 0.000 2.287 130 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 130 V C 2.049 178.134 176.094 -0.015 0.000 1.053 130 V CA 1.807 64.102 62.300 -0.008 0.000 1.027 130 V CB -0.367 31.440 31.823 -0.027 0.000 0.646 130 V HN 0.222 nan 8.190 nan 0.000 0.447 131 K N 0.189 120.576 120.400 -0.021 0.000 2.103 131 K HA -0.188 4.131 4.320 -0.002 0.000 0.207 131 K C 2.016 178.614 176.600 -0.004 0.000 1.048 131 K CA 1.582 57.861 56.287 -0.013 0.000 0.930 131 K CB -0.310 32.181 32.500 -0.015 0.000 0.716 131 K HN 0.607 nan 8.250 nan 0.000 0.444 132 E N 0.100 120.295 120.200 -0.009 0.000 2.285 132 E HA -0.051 4.298 4.350 -0.002 0.000 0.194 132 E C 0.223 176.823 176.600 0.000 0.000 0.997 132 E CA 0.664 57.061 56.400 -0.006 0.000 0.845 132 E CB -0.163 29.529 29.700 -0.013 0.000 0.782 132 E HN 0.408 nan 8.360 nan 0.000 0.491 133 T N -0.663 113.893 114.554 0.003 0.000 2.932 133 T HA 0.049 4.398 4.350 -0.002 0.000 0.312 133 T C 0.409 175.116 174.700 0.011 0.000 1.071 133 T CA -0.078 62.027 62.100 0.008 0.000 1.128 133 T CB 0.765 69.640 68.868 0.013 0.000 0.984 133 T HN -0.020 nan 8.240 nan 0.000 0.549 134 N N 0.203 118.910 118.700 0.011 0.000 2.177 134 N HA 0.258 4.996 4.740 -0.002 0.000 0.218 134 N C -0.503 175.015 175.510 0.012 0.000 1.182 134 N CA -0.338 52.720 53.050 0.012 0.000 0.882 134 N CB 0.732 39.224 38.487 0.008 0.000 1.052 134 N HN 0.850 nan 8.380 nan 0.000 0.519 135 S N -1.315 114.394 115.700 0.014 0.000 2.588 135 S HA 0.366 4.835 4.470 -0.002 0.000 0.269 135 S C 0.390 175.002 174.600 0.019 0.000 1.157 135 S CA -0.813 57.396 58.200 0.014 0.000 0.824 135 S CB 0.805 64.012 63.200 0.012 0.000 1.126 135 S HN -0.210 nan 8.310 nan 0.000 0.464 136 I N 0.722 121.305 120.570 0.021 0.000 2.226 136 I HA 0.021 4.190 4.170 -0.002 0.000 0.245 136 I C -0.746 175.383 176.117 0.021 0.000 1.100 136 I CA 0.623 61.939 61.300 0.027 0.000 1.374 136 I CB -2.961 35.059 38.000 0.034 0.000 1.057 136 I HN 0.509 nan 8.210 nan 0.000 0.413 137 P HA -0.182 nan 4.420 nan 0.000 0.215 137 P C 1.756 179.068 177.300 0.021 0.000 1.157 137 P CA 1.397 64.508 63.100 0.019 0.000 0.868 137 P CB 0.003 31.714 31.700 0.019 0.000 0.788 138 E N -0.783 119.429 120.200 0.021 0.000 2.077 138 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 138 E C 1.032 177.649 176.600 0.027 0.000 0.989 138 E CA 0.201 56.615 56.400 0.023 0.000 0.800 138 E CB -0.441 29.270 29.700 0.018 0.000 0.746 138 E HN -0.024 nan 8.360 nan 0.000 0.452 142 V N 3.041 123.005 119.914 0.084 0.000 2.358 142 V HA -0.040 4.079 4.120 -0.002 0.000 0.246 142 V C 2.745 178.923 176.094 0.140 0.000 1.047 142 V CA 2.479 64.860 62.300 0.136 0.000 1.035 142 V CB -0.730 31.163 31.823 0.117 0.000 0.658 142 V HN 0.708 nan 8.190 nan 0.000 0.452 143 E N 0.554 120.806 120.200 0.087 0.000 2.077 143 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 143 E C 2.222 178.859 176.600 0.062 0.000 0.989 143 E CA 1.412 57.856 56.400 0.074 0.000 0.800 143 E CB -0.244 29.488 29.700 0.052 0.000 0.746 143 E HN 0.548 nan 8.360 nan 0.000 0.452 144 A N 1.049 123.900 122.820 0.052 0.000 1.940 144 A HA -0.242 4.076 4.320 -0.002 0.000 0.219 144 A C 1.925 179.516 177.584 0.012 0.000 1.176 144 A CA 1.741 53.798 52.037 0.033 0.000 0.631 144 A CB -0.531 18.495 19.000 0.044 0.000 0.814 144 A HN 0.372 nan 8.150 nan 0.000 0.446 145 E N -1.534 118.696 120.200 0.051 0.000 2.051 145 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 145 E C 1.781 178.311 176.600 -0.116 0.000 0.991 145 E CA 1.379 57.806 56.400 0.045 0.000 0.799 145 E CB -0.274 29.555 29.700 0.215 0.000 0.748 145 E HN 0.674 nan 8.360 nan 0.000 0.449 146 F N 1.421 121.163 119.950 -0.347 0.000 2.186 146 F HA -0.092 4.434 4.527 -0.002 0.000 0.299 146 F C 2.424 177.991 175.800 -0.388 0.000 1.090 146 F CA 1.132 58.797 58.000 -0.558 0.000 1.307 146 F CB 0.093 38.785 39.000 -0.513 0.000 1.019 146 F HN -0.197 nan 8.300 nan 0.000 0.489 147 R N 0.992 121.359 120.500 -0.221 0.000 2.096 147 R HA -0.181 4.157 4.340 -0.002 0.000 0.235 147 R C 2.289 178.286 176.300 -0.504 0.000 1.127 147 R CA 1.812 57.680 56.100 -0.387 0.000 0.968 147 R CB -0.501 29.657 30.300 -0.236 0.000 0.861 147 R HN 0.282 nan 8.270 nan 0.000 0.440 148 K N -0.042 120.186 120.400 -0.287 0.000 2.097 148 K HA -0.091 4.227 4.320 -0.002 0.000 0.206 148 K C 1.852 178.293 176.600 -0.264 0.000 1.049 148 K CA 1.419 57.601 56.287 -0.175 0.000 0.933 148 K CB -0.088 32.364 32.500 -0.081 0.000 0.717 148 K HN 0.225 nan 8.250 nan 0.000 0.442 149 L N 0.384 121.358 121.223 -0.414 0.000 2.141 149 L HA -0.220 4.118 4.340 -0.002 0.000 0.209 149 L C 2.563 179.092 176.870 -0.568 0.000 1.094 149 L CA 0.824 55.390 54.840 -0.457 0.000 0.763 149 L CB -0.395 41.301 42.059 -0.606 0.000 0.908 149 L HN 0.369 nan 8.230 nan 0.000 0.437 150 C N -1.406 117.412 119.300 -0.802 0.000 2.466 150 C HA -0.132 4.326 4.460 -0.002 0.000 0.278 150 C C 2.656 177.144 174.990 -0.837 0.000 1.288 150 C CA -0.028 58.313 59.018 -1.129 0.000 1.722 150 C CB -0.759 26.213 27.740 -1.280 0.000 2.017 150 C HN 0.431 nan 8.230 nan 0.000 0.488 151 Y N 1.859 121.887 120.300 -0.453 0.000 2.352 151 Y HA -0.100 4.449 4.550 -0.002 0.000 0.292 151 Y C 2.408 178.198 175.900 -0.183 0.000 1.136 151 Y CA 1.391 59.342 58.100 -0.249 0.000 1.227 151 Y CB -0.679 37.694 38.460 -0.144 0.000 0.991 151 Y HN 0.283 nan 8.280 nan 0.000 0.545 152 K N 1.111 121.479 120.400 -0.054 0.000 2.025 152 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 152 K C 2.067 178.637 176.600 -0.051 0.000 1.049 152 K CA 1.705 57.963 56.287 -0.048 0.000 0.933 152 K CB -0.274 32.179 32.500 -0.078 0.000 0.714 152 K HN 0.125 nan 8.250 nan 0.000 0.438 153 K N -0.174 120.153 120.400 -0.122 0.000 2.097 153 K HA -0.085 4.234 4.320 -0.002 0.000 0.205 153 K C 1.979 178.618 176.600 0.065 0.000 1.050 153 K CA 1.094 57.354 56.287 -0.044 0.000 0.938 153 K CB -0.223 32.238 32.500 -0.065 0.000 0.718 153 K HN 0.164 nan 8.250 nan 0.000 0.442 154 L N 1.907 123.176 121.223 0.077 0.000 2.042 154 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 154 L C 1.627 178.562 176.870 0.107 0.000 1.076 154 L CA 1.863 56.834 54.840 0.219 0.000 0.749 154 L CB -0.309 41.914 42.059 0.273 0.000 0.893 154 L HN 0.214 nan 8.230 nan 0.000 0.432 155 E N -0.662 119.583 120.200 0.074 0.000 2.106 155 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 155 E C 2.017 178.659 176.600 0.069 0.000 0.984 155 E CA 1.430 57.872 56.400 0.070 0.000 0.806 155 E CB -0.108 29.621 29.700 0.049 0.000 0.750 155 E HN 0.655 nan 8.360 nan 0.000 0.458 156 E N 0.426 120.658 120.200 0.053 0.000 2.072 156 E HA -0.132 4.217 4.350 -0.002 0.000 0.190 156 E C 2.279 178.909 176.600 0.051 0.000 0.982 156 E CA 1.421 57.849 56.400 0.048 0.000 0.803 156 E CB 0.022 29.742 29.700 0.032 0.000 0.755 156 E HN 0.229 nan 8.360 nan 0.000 0.453 157 V N -0.580 119.366 119.914 0.053 0.000 3.380 157 V HA -0.023 4.096 4.120 -0.002 0.000 0.268 157 V C 1.877 177.974 176.094 0.006 0.000 1.168 157 V CA 1.604 63.925 62.300 0.034 0.000 1.156 157 V CB -0.475 31.370 31.823 0.037 0.000 0.785 157 V HN 0.285 nan 8.190 nan 0.000 0.487 158 T N -4.422 110.134 114.554 0.004 0.000 3.019 158 T HA 0.451 4.800 4.350 -0.002 0.000 0.247 158 T C 1.779 176.559 174.700 0.133 0.000 0.992 158 T CA 1.050 63.107 62.100 -0.072 0.000 1.036 158 T CB 0.435 69.126 68.868 -0.295 0.000 1.063 158 T HN 1.518 nan 8.240 nan 0.000 0.476 159 G N 0.647 109.558 108.800 0.185 0.000 2.157 159 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.248 159 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.248 159 G C -0.295 174.829 174.900 0.373 0.000 0.979 159 G CA -0.080 45.167 45.100 0.245 0.000 0.650 159 G HN 0.492 nan 8.290 nan 0.000 0.529 160 W N 1.035 122.328 121.300 -0.012 0.000 2.509 160 W HA 0.682 5.341 4.660 -0.002 0.000 0.351 160 W C 0.598 177.085 176.519 -0.055 0.000 1.107 160 W CA -1.475 55.845 57.345 -0.043 0.000 1.264 160 W CB 0.551 29.976 29.460 -0.058 0.000 1.312 160 W HN 0.157 nan 8.180 nan 0.000 0.608 161 E N 1.881 122.152 120.200 0.119 0.000 2.354 161 E HA 0.121 4.470 4.350 -0.002 0.000 0.269 161 E C 0.325 176.934 176.600 0.015 0.000 1.036 161 E CA -0.264 56.155 56.400 0.032 0.000 0.876 161 E CB 1.256 30.936 29.700 -0.033 0.000 1.009 161 E HN 0.252 nan 8.360 nan 0.000 0.416 162 L N 1.908 123.119 121.223 -0.020 0.000 2.769 162 L HA 0.088 4.427 4.340 -0.002 0.000 0.175 162 L C 1.338 178.154 176.870 -0.090 0.000 1.099 162 L CA 1.395 56.187 54.840 -0.080 0.000 0.876 162 L CB -0.595 41.404 42.059 -0.100 0.000 1.498 162 L HN 0.958 nan 8.230 nan 0.000 0.499 163 E N 0.928 121.092 120.200 -0.059 0.000 4.807 163 E HA -0.332 4.017 4.350 -0.002 0.000 0.171 163 E C -0.263 176.307 176.600 -0.050 0.000 1.266 163 E CA 1.957 58.330 56.400 -0.046 0.000 2.327 163 E CB -0.750 28.924 29.700 -0.044 0.000 1.829 163 E HN 0.631 nan 8.360 nan 0.000 0.414 164 K N -0.459 119.891 120.400 -0.084 0.000 2.587 164 K HA 0.546 4.865 4.320 -0.002 0.000 0.276 164 K C -1.079 175.438 176.600 -0.139 0.000 0.956 164 K CA -0.913 55.328 56.287 -0.077 0.000 0.857 164 K CB 1.253 33.730 32.500 -0.038 0.000 1.431 164 K HN 0.046 nan 8.250 nan 0.000 0.420 165 R N 1.568 121.985 120.500 -0.139 0.000 2.351 165 R HA 0.179 4.518 4.340 -0.002 0.000 0.318 165 R C -0.965 175.291 176.300 -0.073 0.000 1.055 165 R CA 0.541 56.544 56.100 -0.161 0.000 0.968 165 R CB 0.006 30.276 30.300 -0.050 0.000 0.974 165 R HN 0.773 nan 8.270 nan 0.000 0.439 166 T N 1.193 115.698 114.554 -0.082 0.000 2.841 166 T HA 0.482 4.831 4.350 -0.002 0.000 0.283 166 T C 0.178 174.856 174.700 -0.037 0.000 1.000 166 T CA -0.990 61.080 62.100 -0.050 0.000 0.977 166 T CB 1.959 70.789 68.868 -0.064 0.000 0.979 166 T HN 0.680 nan 8.240 nan 0.000 0.446 167 K N 0.654 121.048 120.400 -0.011 0.000 2.529 167 K HA 0.225 4.544 4.320 -0.002 0.000 0.215 167 K C 0.349 176.954 176.600 0.009 0.000 1.286 167 K CA -0.283 56.008 56.287 0.007 0.000 0.997 167 K CB 1.048 33.573 32.500 0.041 0.000 1.063 167 K HN 0.409 nan 8.250 nan 0.000 0.590 168 R N 2.341 122.841 120.500 0.001 0.000 2.644 168 R HA 0.238 4.577 4.340 -0.002 0.000 0.271 168 R C -2.516 173.780 176.300 -0.008 0.000 1.687 168 R CA -0.895 55.209 56.100 0.007 0.000 1.655 168 R CB 1.066 31.379 30.300 0.022 0.000 1.285 168 R HN 0.108 nan 8.270 nan 0.000 0.643 169 P HA 0.545 nan 4.420 nan 0.000 0.293 169 P C -2.970 174.270 177.300 -0.100 0.000 1.305 169 P CA -2.320 60.740 63.100 -0.065 0.000 0.874 169 P CB 0.952 32.588 31.700 -0.107 0.000 1.288 170 P HA 0.165 nan 4.420 nan 0.000 0.267 170 P C 0.269 177.470 177.300 -0.165 0.000 1.205 170 P CA 0.327 63.350 63.100 -0.128 0.000 0.765 170 P CB 0.276 31.903 31.700 -0.122 0.000 0.828 171 Q N 1.602 121.324 119.800 -0.130 0.000 2.360 171 Q HA 0.077 4.415 4.340 -0.002 0.000 0.202 171 Q C -0.061 175.858 176.000 -0.134 0.000 0.915 171 Q CA 0.303 56.030 55.803 -0.127 0.000 0.943 171 Q CB -0.052 28.630 28.738 -0.095 0.000 1.064 171 Q HN 0.603 nan 8.270 nan 0.000 0.511 172 N N -3.324 115.288 118.700 -0.147 0.000 3.046 172 N HA 0.180 4.919 4.740 -0.002 0.000 0.243 172 N C -2.779 172.602 175.510 -0.215 0.000 1.452 172 N CA -1.521 51.426 53.050 -0.170 0.000 0.882 172 N CB 0.620 39.023 38.487 -0.140 0.000 1.425 172 N HN -0.401 nan 8.380 nan 0.000 0.517 173 P HA -0.140 nan 4.420 nan 0.000 0.216 173 P C 1.255 178.390 177.300 -0.274 0.000 1.157 173 P CA 1.387 64.050 63.100 -0.728 0.000 0.880 173 P CB 0.222 31.172 31.700 -1.250 0.000 0.791 174 L N -1.018 120.174 121.223 -0.052 0.000 2.012 174 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 174 L C 2.233 179.078 176.870 -0.041 0.000 1.073 174 L CA 1.572 56.415 54.840 0.005 0.000 0.748 174 L CB -0.878 41.194 42.059 0.022 0.000 0.891 174 L HN 0.080 nan 8.230 nan 0.000 0.431 175 N N -0.135 118.514 118.700 -0.085 0.000 2.244 175 N HA -0.127 4.611 4.740 -0.002 0.000 0.183 175 N C 1.822 177.311 175.510 -0.035 0.000 1.016 175 N CA 1.354 54.351 53.050 -0.087 0.000 0.866 175 N CB 0.004 38.424 38.487 -0.112 0.000 0.980 175 N HN 0.316 nan 8.380 nan 0.000 0.430 176 A N 1.266 124.074 122.820 -0.020 0.000 1.898 176 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 176 A C 2.371 180.011 177.584 0.094 0.000 1.181 176 A CA 0.837 52.905 52.037 0.051 0.000 0.620 176 A CB -0.604 18.473 19.000 0.129 0.000 0.819 176 A HN 0.171 nan 8.150 nan 0.000 0.442 177 L N -0.635 120.654 121.223 0.110 0.000 2.056 177 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 177 L C 2.454 179.290 176.870 -0.057 0.000 1.078 177 L CA 1.109 55.961 54.840 0.020 0.000 0.749 177 L CB -0.461 41.654 42.059 0.093 0.000 0.901 177 L HN 0.361 nan 8.230 nan 0.000 0.433 178 I N -0.870 119.704 120.570 0.006 0.000 2.226 178 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 178 I C 2.603 178.724 176.117 0.008 0.000 1.100 178 I CA 1.212 62.530 61.300 0.030 0.000 1.374 178 I CB -0.263 37.765 38.000 0.046 0.000 1.057 178 I HN 0.167 nan 8.210 nan 0.000 0.413 179 S N 0.470 116.183 115.700 0.021 0.000 2.368 179 S HA -0.176 4.293 4.470 -0.002 0.000 0.225 179 S C 1.858 176.470 174.600 0.020 0.000 1.030 179 S CA 1.311 59.534 58.200 0.037 0.000 0.999 179 S CB -0.402 62.836 63.200 0.063 0.000 0.844 179 S HN 0.375 nan 8.310 nan 0.000 0.459 180 F N 2.464 122.315 119.950 -0.165 0.000 2.113 180 F HA 0.036 4.562 4.527 -0.002 0.000 0.297 180 F C 2.332 177.944 175.800 -0.315 0.000 1.103 180 F CA 1.261 59.116 58.000 -0.242 0.000 1.248 180 F CB -1.096 37.706 39.000 -0.330 0.000 0.999 180 F HN 0.215 nan 8.300 nan 0.000 0.475 181 G N -0.011 108.559 108.800 -0.384 0.000 2.418 181 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.217 181 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.217 181 G C 1.576 176.331 174.900 -0.241 0.000 1.158 181 G CA 0.983 45.931 45.100 -0.252 0.000 0.771 181 G HN 0.321 nan 8.290 nan 0.000 0.545 182 N N 0.833 119.385 118.700 -0.247 0.000 2.084 182 N HA -0.070 4.669 4.740 -0.002 0.000 0.190 182 N C 2.565 177.617 175.510 -0.763 0.000 1.030 182 N CA 1.278 54.041 53.050 -0.480 0.000 0.849 182 N CB -0.495 37.789 38.487 -0.338 0.000 1.012 182 N HN 0.199 nan 8.380 nan 0.000 0.423 183 S N 0.850 116.291 115.700 -0.432 0.000 2.359 183 S HA -0.014 4.455 4.470 -0.002 0.000 0.224 183 S C 2.035 176.432 174.600 -0.338 0.000 1.035 183 S CA 0.732 58.775 58.200 -0.263 0.000 1.018 183 S CB -0.285 62.820 63.200 -0.159 0.000 0.876 183 S HN 0.262 nan 8.310 nan 0.000 0.448 184 L N 0.809 121.688 121.223 -0.573 0.000 2.083 184 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 184 L C 2.578 179.185 176.870 -0.438 0.000 1.083 184 L CA 1.175 55.588 54.840 -0.712 0.000 0.752 184 L CB -1.063 40.178 42.059 -1.363 0.000 0.899 184 L HN 0.335 nan 8.230 nan 0.000 0.433 185 T N -1.482 112.909 114.554 -0.272 0.000 2.812 185 T HA -0.148 4.201 4.350 -0.002 0.000 0.264 185 T C 1.745 176.509 174.700 0.106 0.000 1.042 185 T CA 1.072 63.230 62.100 0.097 0.000 1.140 185 T CB -0.254 68.710 68.868 0.160 0.000 0.870 185 T HN 0.156 nan 8.240 nan 0.000 0.445 186 Y N 1.774 122.109 120.300 0.058 0.000 2.181 186 Y HA 0.064 4.613 4.550 -0.002 0.000 0.288 186 Y C 2.757 178.670 175.900 0.021 0.000 1.146 186 Y CA 0.002 58.128 58.100 0.043 0.000 1.164 186 Y CB -1.380 37.098 38.460 0.031 0.000 0.982 186 Y HN 0.203 nan 8.280 nan 0.000 0.515 187 A N 0.026 122.924 122.820 0.130 0.000 1.877 187 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 187 A C 2.257 179.858 177.584 0.028 0.000 1.186 187 A CA 2.051 54.117 52.037 0.048 0.000 0.620 187 A CB -0.602 18.389 19.000 -0.015 0.000 0.822 187 A HN 0.285 nan 8.150 nan 0.000 0.443 188 K N -0.195 120.230 120.400 0.041 0.000 2.063 188 K HA -0.081 4.238 4.320 -0.002 0.000 0.208 188 K C 1.722 178.326 176.600 0.007 0.000 1.048 188 K CA 1.852 58.159 56.287 0.032 0.000 0.928 188 K CB -0.657 31.907 32.500 0.107 0.000 0.713 188 K HN 0.204 nan 8.250 nan 0.000 0.442 189 V N 0.796 120.743 119.914 0.055 0.000 2.307 189 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 189 V C 2.223 178.341 176.094 0.041 0.000 1.045 189 V CA 1.602 63.920 62.300 0.032 0.000 1.024 189 V CB -0.527 31.356 31.823 0.099 0.000 0.651 189 V HN 0.320 nan 8.190 nan 0.000 0.449 190 L N 1.522 122.781 121.223 0.060 0.000 2.042 190 L HA -0.072 4.266 4.340 -0.002 0.000 0.210 190 L C 2.341 179.259 176.870 0.080 0.000 1.076 190 L CA 2.435 57.310 54.840 0.059 0.000 0.749 190 L CB -1.344 40.702 42.059 -0.021 0.000 0.893 190 L HN 0.283 nan 8.230 nan 0.000 0.432 191 G N -1.202 107.602 108.800 0.007 0.000 2.440 191 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.218 191 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.218 191 G C 1.447 176.351 174.900 0.007 0.000 1.154 191 G CA 0.696 45.789 45.100 -0.011 0.000 0.767 191 G HN 0.418 nan 8.290 nan 0.000 0.552 192 E N 0.380 120.569 120.200 -0.019 0.000 2.150 192 E HA -0.008 4.341 4.350 -0.002 0.000 0.193 192 E C 2.613 179.229 176.600 0.027 0.000 0.985 192 E CA 0.277 56.656 56.400 -0.034 0.000 0.814 192 E CB -0.180 29.477 29.700 -0.071 0.000 0.752 192 E HN 0.532 nan 8.360 nan 0.000 0.466 193 I N 0.031 120.640 120.570 0.066 0.000 2.226 193 I HA -0.282 3.886 4.170 -0.002 0.000 0.245 193 I C 1.997 178.139 176.117 0.042 0.000 1.100 193 I CA 1.059 62.393 61.300 0.057 0.000 1.374 193 I CB -0.332 37.697 38.000 0.049 0.000 1.057 193 I HN 0.062 nan 8.210 nan 0.000 0.413 194 Y N 1.177 121.454 120.300 -0.038 0.000 2.483 194 Y HA -0.148 4.401 4.550 -0.002 0.000 0.291 194 Y C 2.171 178.112 175.900 0.068 0.000 1.143 194 Y CA 1.164 59.262 58.100 -0.003 0.000 1.289 194 Y CB -0.352 38.173 38.460 0.108 0.000 0.983 194 Y HN 0.075 nan 8.280 nan 0.000 0.556 195 K N -0.212 120.240 120.400 0.087 0.000 2.444 195 K HA 0.044 4.363 4.320 -0.002 0.000 0.193 195 K C 0.870 177.466 176.600 -0.007 0.000 1.024 195 K CA 0.675 56.888 56.287 -0.123 0.000 1.077 195 K CB 0.086 32.450 32.500 -0.226 0.000 0.833 195 K HN 0.284 nan 8.250 nan 0.000 0.517 196 T N -3.277 111.309 114.554 0.054 0.000 2.841 196 T HA 0.184 4.533 4.350 -0.002 0.000 0.276 196 T C 0.771 175.491 174.700 0.032 0.000 1.003 196 T CA -0.752 61.392 62.100 0.072 0.000 0.995 196 T CB 1.385 70.298 68.868 0.075 0.000 1.260 196 T HN -0.074 nan 8.240 nan 0.000 0.581 197 Q N -0.306 119.507 119.800 0.021 0.000 2.319 197 Q HA 0.335 4.674 4.340 -0.002 0.000 0.202 197 Q C -0.016 175.962 176.000 -0.036 0.000 0.896 197 Q CA -0.151 55.651 55.803 -0.002 0.000 0.942 197 Q CB -0.092 28.662 28.738 0.026 0.000 1.083 197 Q HN 0.489 nan 8.270 nan 0.000 0.510 198 L N 1.748 122.948 121.223 -0.038 0.000 2.453 198 L HA 0.052 4.390 4.340 -0.002 0.000 0.272 198 L C 0.277 177.089 176.870 -0.097 0.000 1.182 198 L CA -0.178 54.637 54.840 -0.042 0.000 0.858 198 L CB 0.257 42.311 42.059 -0.007 0.000 1.120 198 L HN 0.097 nan 8.230 nan 0.000 0.474 199 N N 4.295 122.947 118.700 -0.079 0.000 2.458 199 N HA 0.161 4.900 4.740 -0.002 0.000 0.270 199 N C -1.619 173.846 175.510 -0.075 0.000 1.102 199 N CA -1.259 51.729 53.050 -0.102 0.000 0.967 199 N CB 1.073 39.518 38.487 -0.071 0.000 1.078 199 N HN 0.326 nan 8.380 nan 0.000 0.471 200 P HA -0.025 nan 4.420 nan 0.000 0.237 200 P C 0.323 177.665 177.300 0.070 0.000 1.178 200 P CA 0.885 64.007 63.100 0.037 0.000 0.766 200 P CB 0.328 32.101 31.700 0.122 0.000 0.876 201 T N -0.477 114.083 114.554 0.011 0.000 3.067 201 T HA 0.069 4.418 4.350 -0.002 0.000 0.261 201 T C 0.911 175.521 174.700 -0.150 0.000 1.110 201 T CA 0.354 62.415 62.100 -0.065 0.000 1.113 201 T CB -0.090 68.731 68.868 -0.079 0.000 0.917 201 T HN -0.087 nan 8.240 nan 0.000 0.499 202 V N 3.528 123.345 119.914 -0.162 0.000 2.368 202 V HA 0.461 4.579 4.120 -0.002 0.000 0.266 202 V C 0.266 176.121 176.094 -0.398 0.000 1.045 202 V CA -0.662 61.471 62.300 -0.277 0.000 0.899 202 V CB 0.541 32.247 31.823 -0.195 0.000 1.006 202 V HN 0.443 nan 8.190 nan 0.000 0.470 203 S N 3.759 119.161 115.700 -0.496 0.000 2.715 203 S HA 0.733 5.201 4.470 -0.002 0.000 0.307 203 S C -0.231 173.976 174.600 -0.655 0.000 1.119 203 S CA -0.599 57.305 58.200 -0.493 0.000 0.937 203 S CB 1.702 64.802 63.200 -0.167 0.000 1.150 203 S HN 0.416 nan 8.310 nan 0.000 0.521 204 Y N -1.073 119.398 120.300 0.285 0.000 2.701 204 Y HA 0.349 4.898 4.550 -0.002 0.000 0.275 204 Y C 1.779 177.841 175.900 0.269 0.000 1.133 204 Y CA -0.344 57.961 58.100 0.341 0.000 1.241 204 Y CB -0.374 38.299 38.460 0.354 0.000 1.389 204 Y HN 0.536 nan 8.280 nan 0.000 0.486 205 L N 0.071 121.527 121.223 0.388 0.000 2.049 205 L HA 0.120 4.459 4.340 -0.002 0.000 0.203 205 L C 0.173 177.068 176.870 0.041 0.000 1.074 205 L CA 1.571 56.532 54.840 0.203 0.000 0.749 205 L CB -0.652 41.521 42.059 0.191 0.000 0.907 205 L HN 0.088 nan 8.230 nan 0.000 0.439 206 H N 0.334 119.449 119.070 0.075 0.000 2.505 206 H HA 0.342 4.897 4.556 -0.002 0.000 0.351 206 H C -0.183 175.165 175.328 0.034 0.000 1.151 206 H CA -0.710 55.356 56.048 0.030 0.000 1.339 206 H CB 0.315 30.058 29.762 -0.031 0.000 1.483 206 H HN 0.079 nan 8.280 nan 0.000 0.558 207 E N 3.042 123.328 120.200 0.142 0.000 2.257 207 E HA 0.039 4.388 4.350 -0.002 0.000 0.278 207 E C -1.516 175.085 176.600 0.003 0.000 1.049 207 E CA -1.744 54.714 56.400 0.097 0.000 0.876 207 E CB 0.811 30.559 29.700 0.079 0.000 1.035 207 E HN 0.565 nan 8.360 nan 0.000 0.419 208 P HA -0.159 nan 4.420 nan 0.000 0.216 208 P C 0.783 177.996 177.300 -0.144 0.000 1.154 208 P CA 1.153 64.135 63.100 -0.197 0.000 0.865 208 P CB 0.258 31.723 31.700 -0.392 0.000 0.789 213 F N 2.491 122.413 119.950 -0.047 0.000 2.640 213 F HA 0.345 4.871 4.527 -0.002 0.000 0.331 213 F C 1.296 177.019 175.800 -0.128 0.000 1.200 213 F CA -0.211 57.759 58.000 -0.050 0.000 1.278 213 F CB 0.756 39.771 39.000 0.024 0.000 1.571 213 F HN -0.042 nan 8.300 nan 0.000 0.576 214 S N 0.547 116.199 115.700 -0.081 0.000 2.402 214 S HA -0.222 4.247 4.470 -0.002 0.000 0.233 214 S C 2.199 176.688 174.600 -0.185 0.000 1.030 214 S CA 1.081 59.180 58.200 -0.169 0.000 1.003 214 S CB -0.245 62.866 63.200 -0.147 0.000 0.813 214 S HN 0.552 nan 8.310 nan 0.000 0.477 215 L N 2.280 123.438 121.223 -0.108 0.000 2.131 215 L HA -0.085 4.254 4.340 -0.002 0.000 0.210 215 L C 2.347 179.147 176.870 -0.117 0.000 1.092 215 L CA 1.989 56.761 54.840 -0.113 0.000 0.759 215 L CB -0.978 41.049 42.059 -0.052 0.000 0.903 215 L HN 0.413 nan 8.230 nan 0.000 0.435 216 S N -1.327 114.338 115.700 -0.057 0.000 2.402 216 S HA -0.152 4.317 4.470 -0.002 0.000 0.229 216 S C 1.995 176.536 174.600 -0.097 0.000 1.021 216 S CA 1.228 59.416 58.200 -0.019 0.000 0.974 216 S CB -0.825 62.410 63.200 0.058 0.000 0.800 216 S HN 0.510 nan 8.310 nan 0.000 0.484 217 L N 1.098 122.128 121.223 -0.321 0.000 2.027 217 L HA -0.080 4.259 4.340 -0.002 0.000 0.206 217 L C 2.503 179.150 176.870 -0.373 0.000 1.074 217 L CA 1.674 56.165 54.840 -0.582 0.000 0.745 217 L CB -0.893 40.492 42.059 -1.124 0.000 0.898 217 L HN 0.242 nan 8.230 nan 0.000 0.433 218 D N 0.063 120.253 120.400 -0.351 0.000 2.087 218 D HA -0.164 4.474 4.640 -0.002 0.000 0.192 218 D C 2.285 178.259 176.300 -0.543 0.000 0.993 218 D CA 1.203 54.988 54.000 -0.358 0.000 0.828 218 D CB -0.280 40.150 40.800 -0.617 0.000 0.968 218 D HN -0.013 nan 8.370 nan 0.000 0.448 219 V N 0.960 120.601 119.914 -0.455 0.000 2.407 219 V HA -0.227 3.891 4.120 -0.002 0.000 0.248 219 V C 2.355 178.580 176.094 0.219 0.000 1.055 219 V CA 1.702 63.938 62.300 -0.106 0.000 1.049 219 V CB -0.830 31.026 31.823 0.056 0.000 0.662 219 V HN 0.222 nan 8.190 nan 0.000 0.455 220 A N -0.605 122.341 122.820 0.210 0.000 2.019 220 A HA -0.182 4.136 4.320 -0.002 0.000 0.219 220 A C 2.155 179.916 177.584 0.296 0.000 1.164 220 A CA 1.345 53.594 52.037 0.354 0.000 0.644 220 A CB -0.371 18.910 19.000 0.468 0.000 0.805 220 A HN 0.496 nan 8.150 nan 0.000 0.449 221 E N -0.035 120.301 120.200 0.227 0.000 2.130 221 E HA -0.145 4.204 4.350 -0.002 0.000 0.196 221 E C 2.084 178.758 176.600 0.123 0.000 0.998 221 E CA 1.422 57.945 56.400 0.204 0.000 0.806 221 E CB -0.492 29.344 29.700 0.226 0.000 0.738 221 E HN 0.446 nan 8.360 nan 0.000 0.459 222 V N -0.038 119.927 119.914 0.086 0.000 2.548 222 V HA -0.161 3.958 4.120 -0.002 0.000 0.249 222 V C 1.776 177.599 176.094 -0.450 0.000 1.055 222 V CA 1.323 63.525 62.300 -0.163 0.000 1.065 222 V CB -0.452 31.227 31.823 -0.239 0.000 0.681 222 V HN 0.123 nan 8.190 nan 0.000 0.462 223 F N -0.299 119.591 119.950 -0.101 0.000 2.656 223 F HA 0.194 4.720 4.527 -0.002 0.000 0.291 223 F C 2.135 177.690 175.800 -0.409 0.000 1.122 223 F CA 0.245 57.995 58.000 -0.417 0.000 1.427 223 F CB -0.208 38.519 39.000 -0.455 0.000 1.125 223 F HN -0.065 nan 8.300 nan 0.000 0.583 224 K N 0.578 121.007 120.400 0.048 0.000 2.103 224 K HA -0.148 4.170 4.320 -0.002 0.000 0.207 224 K C -0.807 175.828 176.600 0.060 0.000 1.048 224 K CA 1.661 58.008 56.287 0.100 0.000 0.930 224 K CB -1.227 31.358 32.500 0.141 0.000 0.716 224 K HN 0.152 nan 8.250 nan 0.000 0.444 225 P HA -0.156 nan 4.420 nan 0.000 0.218 225 P C 0.863 178.137 177.300 -0.043 0.000 1.149 225 P CA 1.026 64.144 63.100 0.030 0.000 0.817 225 P CB 0.108 31.834 31.700 0.044 0.000 0.785 226 I N -2.440 118.012 120.570 -0.196 0.000 2.480 226 I HA -0.052 4.116 4.170 -0.002 0.000 0.251 226 I C 1.716 177.819 176.117 -0.023 0.000 1.124 226 I CA 1.286 62.419 61.300 -0.279 0.000 1.444 226 I CB -1.456 36.124 38.000 -0.699 0.000 1.098 226 I HN -0.090 nan 8.210 nan 0.000 0.428 227 F N 0.002 119.963 119.950 0.019 0.000 2.754 227 F HA 0.136 4.662 4.527 -0.002 0.000 0.297 227 F C 2.030 177.958 175.800 0.213 0.000 1.122 227 F CA 0.237 58.271 58.000 0.057 0.000 1.400 227 F CB -0.958 38.133 39.000 0.151 0.000 1.117 227 F HN -0.179 nan 8.300 nan 0.000 0.587 228 V N -0.789 119.337 119.914 0.354 0.000 3.240 228 V HA 0.006 4.125 4.120 -0.002 0.000 0.218 228 V C 1.517 177.764 176.094 0.256 0.000 1.190 228 V CA 0.578 63.092 62.300 0.357 0.000 1.280 228 V CB -0.639 31.345 31.823 0.268 0.000 1.244 228 V HN -0.091 nan 8.190 nan 0.000 0.512 229 D N 1.099 121.610 120.400 0.185 0.000 2.103 229 D HA -0.233 4.405 4.640 -0.002 0.000 0.190 229 D C 1.928 178.229 176.300 0.001 0.000 0.997 229 D CA 2.111 56.188 54.000 0.128 0.000 0.833 229 D CB -0.337 40.544 40.800 0.135 0.000 0.961 229 D HN 0.447 nan 8.370 nan 0.000 0.447 230 N N -0.330 118.343 118.700 -0.046 0.000 2.104 230 N HA -0.173 4.566 4.740 -0.002 0.000 0.190 230 N C 1.778 177.274 175.510 -0.024 0.000 1.024 230 N CA 0.466 53.469 53.050 -0.078 0.000 0.853 230 N CB -0.034 38.429 38.487 -0.040 0.000 1.008 230 N HN 0.025 nan 8.380 nan 0.000 0.424 231 L N 1.475 122.719 121.223 0.036 0.000 2.056 231 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 231 L C 1.976 178.881 176.870 0.058 0.000 1.078 231 L CA 1.227 56.074 54.840 0.011 0.000 0.749 231 L CB -0.558 41.484 42.059 -0.027 0.000 0.901 231 L HN 0.210 nan 8.230 nan 0.000 0.433 232 I N -0.674 119.998 120.570 0.170 0.000 2.163 232 I HA -0.365 3.804 4.170 -0.002 0.000 0.243 232 I C 2.442 178.559 176.117 0.000 0.000 1.085 232 I CA 1.827 63.227 61.300 0.166 0.000 1.347 232 I CB -0.303 37.794 38.000 0.162 0.000 1.044 232 I HN 0.252 nan 8.210 nan 0.000 0.408 233 I N -0.098 120.451 120.570 -0.034 0.000 2.163 233 I HA -0.308 3.861 4.170 -0.002 0.000 0.243 233 I C 2.828 178.900 176.117 -0.076 0.000 1.085 233 I CA 1.157 62.405 61.300 -0.087 0.000 1.347 233 I CB -0.493 37.438 38.000 -0.114 0.000 1.044 233 I HN 0.220 nan 8.210 nan 0.000 0.408 234 R N 1.155 121.623 120.500 -0.053 0.000 2.080 234 R HA -0.160 4.178 4.340 -0.002 0.000 0.236 234 R C 2.310 178.593 176.300 -0.028 0.000 1.137 234 R CA 1.702 57.778 56.100 -0.040 0.000 0.943 234 R CB -0.618 29.659 30.300 -0.038 0.000 0.846 234 R HN 0.360 nan 8.270 nan 0.000 0.431 235 L N 0.196 121.408 121.223 -0.018 0.000 2.046 235 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 235 L C 2.522 179.400 176.870 0.013 0.000 1.077 235 L CA 1.173 56.019 54.840 0.010 0.000 0.747 235 L CB -0.331 41.758 42.059 0.050 0.000 0.896 235 L HN 0.203 nan 8.230 nan 0.000 0.432 236 I N -0.791 119.740 120.570 -0.066 0.000 2.233 236 I HA -0.259 3.910 4.170 -0.002 0.000 0.243 236 I C 2.554 178.644 176.117 -0.044 0.000 1.093 236 I CA 1.182 62.399 61.300 -0.139 0.000 1.380 236 I CB -0.234 37.462 38.000 -0.506 0.000 1.067 236 I HN 0.317 nan 8.210 nan 0.000 0.413 237 Q N 0.501 120.269 119.800 -0.053 0.000 2.224 237 Q HA -0.171 4.167 4.340 -0.002 0.000 0.203 237 Q C 1.187 177.198 176.000 0.018 0.000 0.970 237 Q CA 1.036 56.832 55.803 -0.012 0.000 0.865 237 Q CB -0.027 28.696 28.738 -0.025 0.000 0.922 237 Q HN 0.569 nan 8.270 nan 0.000 0.445 238 E N 0.311 120.523 120.200 0.020 0.000 2.444 238 E HA 0.067 4.416 4.350 -0.002 0.000 0.191 238 E C -0.474 176.161 176.600 0.058 0.000 1.041 238 E CA -0.239 56.180 56.400 0.032 0.000 0.883 238 E CB 0.048 29.759 29.700 0.018 0.000 1.024 238 E HN 0.360 nan 8.360 nan 0.000 0.470 239 N N 0.868 119.619 118.700 0.085 0.000 2.714 239 N HA -0.253 4.485 4.740 -0.002 0.000 0.250 239 N C 0.580 176.182 175.510 0.154 0.000 1.117 239 N CA 0.439 53.568 53.050 0.131 0.000 0.719 239 N CB -0.579 37.974 38.487 0.110 0.000 1.081 239 N HN 0.179 nan 8.380 nan 0.000 0.557 240 K N -0.136 120.345 120.400 0.136 0.000 2.262 240 K HA 0.171 4.490 4.320 -0.002 0.000 0.200 240 K C 0.469 177.197 176.600 0.214 0.000 1.049 240 K CA 0.616 56.985 56.287 0.136 0.000 0.979 240 K CB 0.645 33.181 32.500 0.061 0.000 0.773 240 K HN 0.178 nan 8.250 nan 0.000 0.474 241 I N 2.673 123.398 120.570 0.257 0.000 2.418 241 I HA 0.141 4.310 4.170 -0.002 0.000 0.287 241 I C -0.749 175.758 176.117 0.650 0.000 1.008 241 I CA -0.761 60.788 61.300 0.416 0.000 1.104 241 I CB 1.261 39.436 38.000 0.292 0.000 1.264 241 I HN 0.155 nan 8.210 nan 0.000 0.438 242 D N 5.285 126.177 120.400 0.821 0.000 2.758 242 D HA 0.297 4.936 4.640 -0.002 0.000 0.279 242 D C 0.740 177.335 176.300 0.493 0.000 1.111 242 D CA -0.702 53.674 54.000 0.626 0.000 1.109 242 D CB 0.780 41.742 40.800 0.270 0.000 1.428 242 D HN 0.399 nan 8.370 nan 0.000 0.586 243 K N -1.014 119.463 120.400 0.128 0.000 2.281 243 K HA -0.169 4.150 4.320 -0.002 0.000 0.203 243 K C 1.224 177.873 176.600 0.083 0.000 1.046 243 K CA 1.852 58.129 56.287 -0.016 0.000 0.938 243 K CB -0.777 31.596 32.500 -0.211 0.000 0.737 243 K HN 0.518 nan 8.250 nan 0.000 0.458 244 T N -2.253 112.269 114.554 -0.054 0.000 3.148 244 T HA -0.006 4.343 4.350 -0.002 0.000 0.253 244 T C 0.802 175.397 174.700 -0.174 0.000 1.134 244 T CA 0.443 62.462 62.100 -0.135 0.000 1.051 244 T CB -0.424 68.314 68.868 -0.217 0.000 0.959 244 T HN 0.489 nan 8.240 nan 0.000 0.525 245 H N -0.362 118.694 119.070 -0.024 0.000 2.524 245 H HA 0.433 4.988 4.556 -0.002 0.000 0.280 245 H C -0.683 174.214 175.328 -0.719 0.000 1.018 245 H CA -0.484 55.360 56.048 -0.340 0.000 1.165 245 H CB 0.005 29.516 29.762 -0.419 0.000 1.411 245 H HN 0.346 nan 8.280 nan 0.000 0.569 246 F N -0.639 119.370 119.950 0.097 0.000 2.603 246 F HA 0.449 4.975 4.527 -0.002 0.000 0.317 246 F C -0.001 175.823 175.800 0.041 0.000 1.066 246 F CA -1.117 56.923 58.000 0.066 0.000 0.941 246 F CB 2.095 41.118 39.000 0.039 0.000 1.291 246 F HN -0.237 nan 8.300 nan 0.000 0.472 247 S N 0.432 116.289 115.700 0.261 0.000 2.571 247 S HA 0.682 5.151 4.470 -0.002 0.000 0.284 247 S C -1.215 173.514 174.600 0.214 0.000 1.128 247 S CA -0.354 57.961 58.200 0.192 0.000 0.970 247 S CB 1.245 64.544 63.200 0.165 0.000 1.039 247 S HN 0.595 nan 8.310 nan 0.000 0.485 248 T N 4.733 119.363 114.554 0.126 0.000 2.779 248 T HA 0.477 4.826 4.350 -0.002 0.000 0.280 248 T C -1.214 173.541 174.700 0.092 0.000 0.987 248 T CA -0.739 61.404 62.100 0.071 0.000 0.966 248 T CB 1.115 69.983 68.868 0.001 0.000 0.933 248 T HN 0.575 nan 8.240 nan 0.000 0.442 249 E N 4.357 124.631 120.200 0.122 0.000 2.129 249 E HA 0.471 4.820 4.350 -0.002 0.000 0.268 249 E C 0.926 177.564 176.600 0.062 0.000 0.900 249 E CA -0.477 56.000 56.400 0.128 0.000 0.755 249 E CB 1.638 31.487 29.700 0.249 0.000 1.117 249 E HN 0.644 nan 8.360 nan 0.000 0.410 250 L N 1.313 122.556 121.223 0.034 0.000 4.438 250 L HA -0.418 3.921 4.340 -0.002 0.000 0.053 250 L C 0.900 177.763 176.870 -0.013 0.000 3.682 250 L CA 2.176 57.023 54.840 0.012 0.000 1.233 250 L CB -1.432 40.640 42.059 0.021 0.000 3.182 250 L HN 0.655 nan 8.230 nan 0.000 0.885 254 F N 1.763 121.776 119.950 0.106 0.000 2.546 254 F HA 0.739 5.265 4.527 -0.002 0.000 0.320 254 F C -0.226 175.640 175.800 0.110 0.000 1.076 254 F CA -1.278 56.770 58.000 0.079 0.000 0.928 254 F CB 1.273 40.280 39.000 0.012 0.000 1.189 254 F HN 0.366 nan 8.300 nan 0.000 0.465 255 L N 4.090 125.416 121.223 0.173 0.000 2.319 255 L HA 0.347 4.685 4.340 -0.002 0.000 0.280 255 L C -0.079 176.678 176.870 -0.187 0.000 1.099 255 L CA -0.403 54.337 54.840 -0.168 0.000 0.828 255 L CB -0.229 41.624 42.059 -0.344 0.000 1.150 255 L HN 0.718 nan 8.230 nan 0.000 0.442 256 N N 2.403 120.976 118.700 -0.212 0.000 2.327 256 N HA 0.034 4.772 4.740 -0.002 0.000 0.257 256 N C 0.673 176.083 175.510 -0.167 0.000 1.281 256 N CA 0.113 53.081 53.050 -0.136 0.000 0.942 256 N CB 0.060 38.501 38.487 -0.077 0.000 1.199 256 N HN 0.701 nan 8.380 nan 0.000 0.532 257 E N -0.314 119.818 120.200 -0.114 0.000 2.048 257 E HA -0.230 4.119 4.350 -0.002 0.000 0.202 257 E C 1.550 178.096 176.600 -0.091 0.000 1.021 257 E CA 1.720 58.061 56.400 -0.099 0.000 0.825 257 E CB -0.184 29.478 29.700 -0.063 0.000 0.756 257 E HN 0.647 nan 8.360 nan 0.000 0.454 258 I N 0.490 121.029 120.570 -0.052 0.000 2.208 258 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 258 I C 2.556 178.597 176.117 -0.127 0.000 1.097 258 I CA 1.189 62.474 61.300 -0.024 0.000 1.363 258 I CB -0.670 37.383 38.000 0.088 0.000 1.051 258 I HN 0.294 nan 8.210 nan 0.000 0.413 259 G N 0.714 109.399 108.800 -0.192 0.000 2.421 259 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 259 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 259 G C 1.808 176.538 174.900 -0.284 0.000 1.171 259 G CA 0.445 45.309 45.100 -0.394 0.000 0.775 259 G HN 0.284 nan 8.290 nan 0.000 0.543 260 R N 0.434 120.753 120.500 -0.301 0.000 2.091 260 R HA -0.045 4.294 4.340 -0.002 0.000 0.238 260 R C 2.677 178.979 176.300 0.004 0.000 1.136 260 R CA 1.420 57.343 56.100 -0.296 0.000 0.959 260 R CB -0.261 29.809 30.300 -0.384 0.000 0.856 260 R HN 0.336 nan 8.270 nan 0.000 0.437 261 K N 0.234 120.616 120.400 -0.031 0.000 2.026 261 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 261 K C 2.160 178.776 176.600 0.025 0.000 1.048 261 K CA 1.451 57.748 56.287 0.015 0.000 0.929 261 K CB -0.249 32.245 32.500 -0.010 0.000 0.713 261 K HN -0.001 nan 8.250 nan 0.000 0.439 262 V N 1.162 121.056 119.914 -0.033 0.000 2.255 262 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 262 V C 2.040 178.154 176.094 0.033 0.000 1.051 262 V CA 1.842 64.116 62.300 -0.043 0.000 1.018 262 V CB -0.489 31.232 31.823 -0.171 0.000 0.641 262 V HN 0.211 nan 8.190 nan 0.000 0.445 263 F N -0.347 119.595 119.950 -0.013 0.000 2.113 263 F HA -0.144 4.382 4.527 -0.002 0.000 0.297 263 F C 2.185 178.083 175.800 0.163 0.000 1.103 263 F CA 1.563 59.625 58.000 0.104 0.000 1.248 263 F CB -0.154 38.969 39.000 0.206 0.000 0.999 263 F HN -0.017 nan 8.300 nan 0.000 0.475 264 L N 0.368 121.827 121.223 0.392 0.000 2.012 264 L HA -0.302 4.037 4.340 -0.002 0.000 0.210 264 L C 2.599 179.536 176.870 0.112 0.000 1.073 264 L CA 1.960 56.955 54.840 0.258 0.000 0.748 264 L CB -0.547 41.652 42.059 0.234 0.000 0.891 264 L HN 0.164 nan 8.230 nan 0.000 0.431 265 K N -0.361 120.073 120.400 0.057 0.000 2.032 265 K HA -0.225 4.094 4.320 -0.002 0.000 0.209 265 K C 1.985 178.554 176.600 -0.052 0.000 1.048 265 K CA 1.532 57.821 56.287 0.004 0.000 0.927 265 K CB -0.143 32.355 32.500 -0.004 0.000 0.712 265 K HN 0.364 nan 8.250 nan 0.000 0.441 266 A N 0.548 123.305 122.820 -0.106 0.000 1.933 266 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 266 A C 1.997 179.442 177.584 -0.231 0.000 1.175 266 A CA 1.294 53.220 52.037 -0.184 0.000 0.628 266 A CB -0.788 18.062 19.000 -0.249 0.000 0.814 266 A HN 0.522 nan 8.150 nan 0.000 0.444 267 F N 1.623 121.329 119.950 -0.406 0.000 2.069 267 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 267 F C 2.113 177.726 175.800 -0.311 0.000 1.113 267 F CA 2.214 59.982 58.000 -0.387 0.000 1.214 267 F CB -0.254 38.559 39.000 -0.312 0.000 0.978 267 F HN 0.218 nan 8.300 nan 0.000 0.474 268 N N 0.734 119.404 118.700 -0.049 0.000 2.149 268 N HA -0.187 4.552 4.740 -0.002 0.000 0.188 268 N C 1.708 177.084 175.510 -0.224 0.000 1.019 268 N CA 1.796 54.767 53.050 -0.132 0.000 0.857 268 N CB -0.552 37.925 38.487 -0.017 0.000 0.997 268 N HN 0.549 nan 8.380 nan 0.000 0.426 269 E N 0.348 120.434 120.200 -0.189 0.000 2.106 269 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 269 E C 1.886 178.340 176.600 -0.244 0.000 0.984 269 E CA 0.415 56.711 56.400 -0.174 0.000 0.806 269 E CB -0.089 29.534 29.700 -0.129 0.000 0.750 269 E HN 0.144 nan 8.360 nan 0.000 0.458 270 L N 1.129 122.138 121.223 -0.357 0.000 2.027 270 L HA -0.154 4.184 4.340 -0.002 0.000 0.206 270 L C 2.022 178.567 176.870 -0.542 0.000 1.074 270 L CA 1.503 56.062 54.840 -0.469 0.000 0.745 270 L CB -0.424 41.316 42.059 -0.531 0.000 0.898 270 L HN 0.126 nan 8.230 nan 0.000 0.433 271 L N -0.226 120.610 121.223 -0.644 0.000 2.127 271 L HA -0.201 4.137 4.340 -0.002 0.000 0.211 271 L C 2.442 179.163 176.870 -0.248 0.000 1.089 271 L CA 1.713 56.224 54.840 -0.548 0.000 0.757 271 L CB -1.141 40.504 42.059 -0.691 0.000 0.899 271 L HN 0.511 nan 8.230 nan 0.000 0.434 272 E N -1.137 118.935 120.200 -0.212 0.000 2.371 272 E HA -0.025 4.324 4.350 -0.002 0.000 0.194 272 E C 0.465 177.038 176.600 -0.046 0.000 1.012 272 E CA -0.089 56.239 56.400 -0.120 0.000 0.860 272 E CB 0.135 29.766 29.700 -0.115 0.000 0.811 272 E HN 0.375 nan 8.360 nan 0.000 0.502 273 T N 1.897 116.432 114.554 -0.032 0.000 2.940 273 T HA 0.065 4.413 4.350 -0.002 0.000 0.309 273 T C 0.425 175.256 174.700 0.217 0.000 1.056 273 T CA 0.177 62.315 62.100 0.063 0.000 1.137 273 T CB 0.929 69.796 68.868 -0.002 0.000 0.976 273 T HN 0.167 nan 8.240 nan 0.000 0.547 274 T N 0.542 115.178 114.554 0.138 0.000 2.945 274 T HA 0.772 5.121 4.350 -0.002 0.000 0.286 274 T C -0.448 174.318 174.700 0.111 0.000 1.025 274 T CA -0.946 61.210 62.100 0.094 0.000 1.039 274 T CB 1.133 70.028 68.868 0.045 0.000 1.068 274 T HN 0.623 nan 8.240 nan 0.000 0.497 275 I N 1.206 121.803 120.570 0.046 0.000 2.775 275 I HA 0.512 4.681 4.170 -0.002 0.000 0.295 275 I C -1.436 174.741 176.117 0.100 0.000 1.287 275 I CA -1.432 59.905 61.300 0.062 0.000 1.029 275 I CB 1.918 39.901 38.000 -0.028 0.000 1.282 275 I HN 0.794 nan 8.210 nan 0.000 0.426 276 F N 7.067 127.011 119.950 -0.011 0.000 2.578 276 F HA 0.122 4.648 4.527 -0.002 0.000 0.381 276 F C -1.031 174.799 175.800 0.050 0.000 1.069 276 F CA 0.520 58.525 58.000 0.009 0.000 1.231 276 F CB 0.238 39.227 39.000 -0.018 0.000 1.086 276 F HN 0.357 nan 8.300 nan 0.000 0.564 277 Y N 9.497 129.356 120.300 -0.735 0.000 2.587 277 Y HA 0.350 4.899 4.550 -0.002 0.000 0.328 277 Y C -1.888 173.553 175.900 -0.765 0.000 0.980 277 Y CA -2.842 54.924 58.100 -0.557 0.000 1.272 277 Y CB 0.694 38.946 38.460 -0.347 0.000 1.094 277 Y HN 0.463 nan 8.280 nan 0.000 0.503 278 P HA -0.317 nan 4.420 nan 0.000 0.216 278 P C 1.033 178.105 177.300 -0.380 0.000 1.167 278 P CA 2.589 65.389 63.100 -0.499 0.000 0.933 278 P CB 0.331 31.855 31.700 -0.293 0.000 0.793 279 K N -1.077 119.062 120.400 -0.434 0.000 2.218 279 K HA -0.122 4.196 4.320 -0.002 0.000 0.205 279 K C 1.881 178.422 176.600 -0.098 0.000 1.046 279 K CA 1.094 57.241 56.287 -0.233 0.000 0.933 279 K CB -0.505 31.855 32.500 -0.234 0.000 0.728 279 K HN 0.226 nan 8.250 nan 0.000 0.454 280 L N -0.252 120.932 121.223 -0.065 0.000 2.554 280 L HA 0.062 4.401 4.340 -0.002 0.000 0.225 280 L C 0.177 176.998 176.870 -0.081 0.000 1.104 280 L CA -0.224 54.617 54.840 0.002 0.000 0.866 280 L CB -0.170 41.950 42.059 0.102 0.000 1.047 280 L HN 0.260 nan 8.230 nan 0.000 0.468 281 N N 1.880 120.447 118.700 -0.222 0.000 2.714 281 N HA -0.228 4.511 4.740 -0.002 0.000 0.253 281 N C -0.343 175.170 175.510 0.004 0.000 1.024 281 N CA 0.771 53.751 53.050 -0.117 0.000 0.726 281 N CB -0.405 38.121 38.487 0.064 0.000 0.908 281 N HN 0.617 nan 8.380 nan 0.000 0.542 282 R N -1.794 118.556 120.500 -0.250 0.000 2.774 282 R HA 0.351 4.690 4.340 -0.002 0.000 0.279 282 R C -1.280 175.007 176.300 -0.023 0.000 1.022 282 R CA -1.220 54.914 56.100 0.057 0.000 0.855 282 R CB 0.627 30.943 30.300 0.027 0.000 1.279 282 R HN 0.001 nan 8.270 nan 0.000 0.485 283 K N 1.284 121.763 120.400 0.131 0.000 2.201 283 K HA 0.449 4.768 4.320 -0.002 0.000 0.278 283 K C -0.170 176.423 176.600 -0.012 0.000 1.027 283 K CA -0.762 55.583 56.287 0.096 0.000 0.909 283 K CB 1.883 34.467 32.500 0.140 0.000 1.062 283 K HN 0.471 nan 8.250 nan 0.000 0.465 284 V N -0.776 119.099 119.914 -0.065 0.000 2.960 284 V HA 0.527 4.645 4.120 -0.002 0.000 0.315 284 V C 0.183 176.210 176.094 -0.112 0.000 1.087 284 V CA -1.021 61.198 62.300 -0.135 0.000 0.982 284 V CB 1.677 33.337 31.823 -0.271 0.000 1.039 284 V HN 0.855 nan 8.190 nan 0.000 0.437 285 S N 0.677 116.312 115.700 -0.109 0.000 2.634 285 S HA 0.283 4.752 4.470 -0.002 0.000 0.261 285 S C 0.739 175.300 174.600 -0.063 0.000 1.271 285 S CA 0.307 58.478 58.200 -0.048 0.000 0.985 285 S CB 0.227 63.383 63.200 -0.073 0.000 0.968 285 S HN 0.880 nan 8.310 nan 0.000 0.568 286 H N -0.141 118.900 119.070 -0.048 0.000 2.495 286 H HA 0.150 4.704 4.556 -0.002 0.000 0.287 286 H C 2.251 177.555 175.328 -0.040 0.000 1.033 286 H CA 1.511 57.586 56.048 0.045 0.000 1.307 286 H CB -0.069 29.744 29.762 0.084 0.000 1.401 286 H HN 0.630 nan 8.280 nan 0.000 0.555 287 R N 0.041 120.496 120.500 -0.076 0.000 2.075 287 R HA -0.106 4.232 4.340 -0.002 0.000 0.232 287 R C 1.457 177.645 176.300 -0.185 0.000 1.126 287 R CA 1.746 57.740 56.100 -0.176 0.000 0.963 287 R CB -0.143 30.032 30.300 -0.210 0.000 0.858 287 R HN 0.210 nan 8.270 nan 0.000 0.435 288 T N 1.590 116.030 114.554 -0.190 0.000 2.881 288 T HA -0.065 4.284 4.350 -0.002 0.000 0.270 288 T C 1.706 176.248 174.700 -0.262 0.000 1.068 288 T CA 0.963 62.912 62.100 -0.251 0.000 1.131 288 T CB -0.048 68.655 68.868 -0.276 0.000 0.871 288 T HN 0.199 nan 8.240 nan 0.000 0.479 289 L N 0.241 121.362 121.223 -0.171 0.000 2.131 289 L HA -0.036 4.303 4.340 -0.002 0.000 0.210 289 L C 2.316 179.219 176.870 0.055 0.000 1.092 289 L CA 1.086 55.898 54.840 -0.045 0.000 0.759 289 L CB -0.570 41.595 42.059 0.177 0.000 0.903 289 L HN 0.311 nan 8.230 nan 0.000 0.435 290 I N -0.132 120.328 120.570 -0.182 0.000 2.142 290 I HA -0.316 3.853 4.170 -0.002 0.000 0.240 290 I C 2.687 178.739 176.117 -0.108 0.000 1.078 290 I CA 1.360 62.443 61.300 -0.361 0.000 1.343 290 I CB -0.374 37.320 38.000 -0.511 0.000 1.046 290 I HN 0.223 nan 8.210 nan 0.000 0.405 291 K N 1.469 121.762 120.400 -0.178 0.000 2.063 291 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 291 K C 2.181 178.614 176.600 -0.278 0.000 1.048 291 K CA 1.499 57.656 56.287 -0.218 0.000 0.928 291 K CB -0.137 32.159 32.500 -0.341 0.000 0.713 291 K HN 0.246 nan 8.250 nan 0.000 0.442 292 L N 0.528 121.581 121.223 -0.284 0.000 2.191 292 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 292 L C 2.402 179.337 176.870 0.107 0.000 1.103 292 L CA 1.082 55.802 54.840 -0.199 0.000 0.769 292 L CB -0.269 41.630 42.059 -0.265 0.000 0.908 292 L HN 0.268 nan 8.230 nan 0.000 0.438 293 E N 0.477 120.801 120.200 0.206 0.000 2.107 293 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 293 E C 2.189 178.989 176.600 0.333 0.000 0.982 293 E CA 0.965 57.588 56.400 0.372 0.000 0.809 293 E CB -0.080 29.958 29.700 0.563 0.000 0.756 293 E HN 0.363 nan 8.360 nan 0.000 0.459 294 L N -0.408 120.968 121.223 0.255 0.000 2.141 294 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 294 L C 1.937 178.999 176.870 0.319 0.000 1.094 294 L CA 0.779 55.764 54.840 0.241 0.000 0.763 294 L CB -0.396 41.783 42.059 0.201 0.000 0.908 294 L HN 0.228 nan 8.230 nan 0.000 0.437 295 Y N 0.717 121.076 120.300 0.097 0.000 2.242 295 Y HA -0.183 4.366 4.550 -0.002 0.000 0.291 295 Y C 2.541 178.516 175.900 0.125 0.000 1.137 295 Y CA 0.781 58.934 58.100 0.089 0.000 1.181 295 Y CB -0.411 38.093 38.460 0.073 0.000 0.989 295 Y HN 0.100 nan 8.280 nan 0.000 0.527 296 K N -0.590 120.022 120.400 0.353 0.000 2.057 296 K HA -0.168 4.151 4.320 -0.002 0.000 0.206 296 K C 2.011 178.796 176.600 0.307 0.000 1.050 296 K CA 1.282 57.780 56.287 0.351 0.000 0.935 296 K CB -0.559 32.212 32.500 0.452 0.000 0.715 296 K HN 0.176 nan 8.250 nan 0.000 0.439 297 L N 1.739 123.058 121.223 0.159 0.000 2.046 297 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 297 L C 1.924 178.828 176.870 0.057 0.000 1.077 297 L CA 1.470 56.279 54.840 -0.052 0.000 0.747 297 L CB -0.243 41.750 42.059 -0.111 0.000 0.896 297 L HN 0.117 nan 8.230 nan 0.000 0.432 298 I N -0.467 120.148 120.570 0.074 0.000 2.142 298 I HA -0.330 3.839 4.170 -0.002 0.000 0.240 298 I C 2.358 178.494 176.117 0.032 0.000 1.078 298 I CA 1.550 62.867 61.300 0.029 0.000 1.343 298 I CB -0.442 37.552 38.000 -0.010 0.000 1.046 298 I HN 0.233 nan 8.210 nan 0.000 0.405 299 K N -0.427 120.017 120.400 0.073 0.000 2.209 299 K HA -0.245 4.073 4.320 -0.002 0.000 0.204 299 K C 2.033 178.683 176.600 0.083 0.000 1.048 299 K CA 1.404 57.734 56.287 0.072 0.000 0.940 299 K CB -0.337 32.224 32.500 0.101 0.000 0.729 299 K HN 0.411 nan 8.250 nan 0.000 0.451 300 H N 0.954 120.041 119.070 0.028 0.000 2.333 300 H HA 0.040 4.594 4.556 -0.002 0.000 0.302 300 H C 1.775 177.048 175.328 -0.092 0.000 1.075 300 H CA 1.274 57.332 56.048 0.018 0.000 1.348 300 H CB -0.033 29.766 29.762 0.062 0.000 1.393 300 H HN -0.004 nan 8.280 nan 0.000 0.509 301 L N 0.218 121.352 121.223 -0.147 0.000 2.265 301 L HA -0.105 4.234 4.340 -0.002 0.000 0.215 301 L C 1.540 178.294 176.870 -0.193 0.000 1.117 301 L CA 0.660 55.268 54.840 -0.387 0.000 0.782 301 L CB -0.131 41.773 42.059 -0.259 0.000 0.914 301 L HN 0.356 nan 8.230 nan 0.000 0.441 302 L N -0.465 120.706 121.223 -0.087 0.000 2.611 302 L HA 0.066 4.405 4.340 -0.002 0.000 0.229 302 L C 0.400 177.270 176.870 -0.000 0.000 1.137 302 L CA -0.144 54.690 54.840 -0.010 0.000 0.901 302 L CB -0.131 41.941 42.059 0.021 0.000 1.098 302 L HN 0.206 nan 8.230 nan 0.000 0.456 303 E N -0.441 119.727 120.200 -0.052 0.000 2.791 303 E HA -0.270 4.079 4.350 -0.002 0.000 0.271 303 E C 0.717 177.299 176.600 -0.030 0.000 1.044 303 E CA 0.997 57.365 56.400 -0.053 0.000 0.814 303 E CB -1.566 28.129 29.700 -0.009 0.000 1.400 303 E HN 0.650 nan 8.360 nan 0.000 0.423 304 E N 0.294 120.485 120.200 -0.014 0.000 2.038 304 E HA 0.104 4.453 4.350 -0.002 0.000 0.190 304 E C 0.706 177.318 176.600 0.019 0.000 0.967 304 E CA 0.433 56.839 56.400 0.010 0.000 0.816 304 E CB 0.385 30.100 29.700 0.025 0.000 0.784 304 E HN 0.245 nan 8.360 nan 0.000 0.456 305 E N 0.728 120.957 120.200 0.048 0.000 2.292 305 E HA 0.214 4.563 4.350 -0.002 0.000 0.272 305 E C -1.045 175.644 176.600 0.149 0.000 0.881 305 E CA -0.651 55.794 56.400 0.075 0.000 0.754 305 E CB 2.161 31.911 29.700 0.083 0.000 1.201 305 E HN -0.018 nan 8.360 nan 0.000 0.425 306 V N 2.355 122.361 119.914 0.152 0.000 2.585 306 V HA 0.107 4.226 4.120 -0.002 0.000 0.296 306 V C -0.131 176.165 176.094 0.336 0.000 1.035 306 V CA -0.381 62.104 62.300 0.309 0.000 1.084 306 V CB -0.163 31.749 31.823 0.149 0.000 0.953 306 V HN 0.636 nan 8.190 nan 0.000 0.483 307 Y N 5.920 126.402 120.300 0.303 0.000 2.526 307 Y HA 0.547 5.095 4.550 -0.002 0.000 0.330 307 Y C -0.244 175.646 175.900 -0.017 0.000 1.156 307 Y CA -0.622 57.480 58.100 0.005 0.000 1.419 307 Y CB 0.489 38.745 38.460 -0.341 0.000 1.250 307 Y HN 0.740 nan 8.280 nan 0.000 0.540 308 L N 9.579 130.365 121.223 -0.728 0.000 2.381 308 L HA 0.447 4.786 4.340 -0.002 0.000 0.274 308 L C -2.276 174.036 176.870 -0.930 0.000 0.988 308 L CA -2.294 52.148 54.840 -0.663 0.000 0.824 308 L CB 2.292 44.184 42.059 -0.278 0.000 1.263 308 L HN 0.561 nan 8.230 nan 0.000 0.410 309 P HA -0.008 nan 4.420 nan 0.000 0.270 309 P C -0.557 176.591 177.300 -0.253 0.000 1.223 309 P CA -0.550 62.256 63.100 -0.490 0.000 0.785 309 P CB 1.144 32.670 31.700 -0.290 0.000 0.923 310 L N 2.405 123.539 121.223 -0.149 0.000 2.477 310 L HA 0.156 4.495 4.340 -0.002 0.000 0.272 310 L C 0.297 177.093 176.870 -0.124 0.000 1.157 310 L CA 0.377 55.150 54.840 -0.111 0.000 0.889 310 L CB -0.950 41.034 42.059 -0.126 0.000 1.158 310 L HN 0.308 nan 8.230 nan 0.000 0.473 311 N N 4.138 122.778 118.700 -0.100 0.000 2.801 311 N HA -0.024 4.715 4.740 -0.002 0.000 0.235 311 N C 0.575 176.029 175.510 -0.093 0.000 1.069 311 N CA -0.224 52.772 53.050 -0.090 0.000 0.946 311 N CB -0.062 38.367 38.487 -0.098 0.000 1.212 311 N HN 0.757 nan 8.380 nan 0.000 0.509 312 Y N 3.011 123.179 120.300 -0.219 0.000 2.139 312 Y HA -0.168 4.381 4.550 -0.002 0.000 0.282 312 Y C 2.073 177.724 175.900 -0.415 0.000 1.179 312 Y CA 2.513 60.441 58.100 -0.287 0.000 1.161 312 Y CB -0.406 37.863 38.460 -0.318 0.000 0.970 312 Y HN 0.515 nan 8.280 nan 0.000 0.511 313 G N -0.849 107.696 108.800 -0.425 0.000 2.475 313 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.220 313 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.220 313 G C 1.903 176.626 174.900 -0.296 0.000 1.125 313 G CA 0.832 45.650 45.100 -0.471 0.000 0.755 313 G HN 0.632 nan 8.290 nan 0.000 0.565 314 G N 0.504 109.170 108.800 -0.224 0.000 2.470 314 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.220 314 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.220 314 G C 1.565 176.342 174.900 -0.205 0.000 1.121 314 G CA 0.520 45.518 45.100 -0.170 0.000 0.766 314 G HN 0.468 nan 8.290 nan 0.000 0.553 315 L N -1.581 119.445 121.223 -0.327 0.000 2.567 315 L HA 0.293 4.632 4.340 -0.002 0.000 0.225 315 L C 0.685 177.368 176.870 -0.311 0.000 1.119 315 L CA -0.291 54.365 54.840 -0.308 0.000 0.871 315 L CB -0.027 41.797 42.059 -0.391 0.000 1.036 315 L HN -0.023 nan 8.230 nan 0.000 0.459 316 K N 0.000 120.185 120.400 -0.358 0.000 2.780 316 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 316 K CA 0.000 56.161 56.287 -0.209 0.000 0.838 316 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543