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 2c16_1_B DATA FIRST_RESID 3 DATA SEQUENCE FTPANRAYPY TRLRRNRRDD FSRRLVRENV LTVDDLILPV FVLDGVNQRE DATA SEQUENCE SIPSMPGVER LSIDQLLIEA EEWVALGIPA LALFPVTPVE KKSLDAAEAY DATA SEQUENCE NPEGIAQRAT RALRERFPEL GIITDVALDP FTTHGQDGIL DDDGYVLNDV DATA SEQUENCE SIDVLVRQAL SHAEAGAQVV APSDMMDGRI GAIREALESA GHTNVRVMAY DATA SEQUENCE SAXYASAYYG PFRDAVGSXX XXXXXNKATY QMDPANSDEA LHEVAADLAE DATA SEQUENCE GADMVMVKPG MPYLDIVRRV KDEFRAPTFV YQVSGEYAMH MGAIQNGWLA DATA SEQUENCE ESVILESLTA FKRAGADGIL TYFAKQAAEQ LRRG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.799 175.800 -0.001 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 3 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 4 T N 7.948 122.124 114.554 -0.630 0.000 2.756 4 T HA 0.327 4.678 4.350 0.000 0.000 0.290 4 T C -1.903 172.215 174.700 -0.971 0.000 0.985 4 T CA -1.135 60.608 62.100 -0.596 0.000 0.955 4 T CB 1.481 70.176 68.868 -0.288 0.000 0.930 4 T HN 0.352 nan 8.240 nan 0.000 0.451 5 P HA 0.099 nan 4.420 nan 0.000 0.225 5 P C 0.802 177.960 177.300 -0.237 0.000 1.148 5 P CA 0.527 63.315 63.100 -0.520 0.000 0.779 5 P CB -0.021 31.583 31.700 -0.160 0.000 0.780 6 A N -0.680 122.014 122.820 -0.210 0.000 2.822 6 A HA -0.270 4.051 4.320 0.000 0.000 0.287 6 A C 0.666 178.216 177.584 -0.057 0.000 1.479 6 A CA 0.823 52.791 52.037 -0.116 0.000 0.779 6 A CB -2.777 16.162 19.000 -0.102 0.000 1.022 6 A HN 0.331 nan 8.150 nan 0.000 0.532 7 N N -1.971 116.703 118.700 -0.043 0.000 2.693 7 N HA -0.200 4.540 4.740 0.000 0.000 0.249 7 N C 0.043 175.572 175.510 0.030 0.000 1.119 7 N CA 1.805 54.853 53.050 -0.003 0.000 0.717 7 N CB -1.150 37.333 38.487 -0.008 0.000 1.071 7 N HN 0.949 nan 8.380 nan 0.000 0.555 8 R N 0.441 120.962 120.500 0.035 0.000 2.484 8 R HA 0.415 4.756 4.340 0.000 0.000 0.293 8 R C 0.424 176.788 176.300 0.106 0.000 1.023 8 R CA 0.754 56.898 56.100 0.073 0.000 1.037 8 R CB 0.597 30.940 30.300 0.072 0.000 0.951 8 R HN 0.269 nan 8.270 nan 0.000 0.418 9 A N 3.231 126.141 122.820 0.150 0.000 2.488 9 A HA 0.235 4.555 4.320 0.000 0.000 0.298 9 A C -1.438 176.238 177.584 0.154 0.000 1.044 9 A CA -0.781 51.353 52.037 0.163 0.000 0.693 9 A CB 0.865 19.968 19.000 0.173 0.000 1.272 9 A HN 0.726 nan 8.150 nan 0.000 0.402 10 Y N 4.284 124.578 120.300 -0.010 0.000 2.597 10 Y HA 0.344 4.894 4.550 0.000 0.000 0.336 10 Y C -1.087 174.673 175.900 -0.233 0.000 1.216 10 Y CA -0.258 57.788 58.100 -0.089 0.000 1.463 10 Y CB 0.950 39.371 38.460 -0.064 0.000 1.303 10 Y HN 0.536 nan 8.280 nan 0.000 0.576 11 P HA -0.006 nan 4.420 nan 0.000 0.261 11 P C 0.394 177.348 177.300 -0.577 0.000 1.268 11 P CA 0.637 63.020 63.100 -1.195 0.000 0.833 11 P CB 0.115 31.056 31.700 -1.264 0.000 1.231 12 Y N 0.983 121.184 120.300 -0.166 0.000 2.181 12 Y HA -0.057 4.493 4.550 0.000 0.000 0.288 12 Y C 1.299 177.174 175.900 -0.040 0.000 1.146 12 Y CA 0.916 58.967 58.100 -0.083 0.000 1.164 12 Y CB -1.708 36.722 38.460 -0.050 0.000 0.982 12 Y HN -0.138 nan 8.280 nan 0.000 0.515 13 T N 3.113 117.735 114.554 0.112 0.000 2.733 13 T HA 0.486 4.836 4.350 0.000 0.000 0.294 13 T C -0.150 174.609 174.700 0.099 0.000 0.956 13 T CA -0.660 61.499 62.100 0.098 0.000 0.987 13 T CB 0.495 69.430 68.868 0.112 0.000 0.920 13 T HN 0.076 nan 8.240 nan 0.000 0.470 14 R N 3.275 123.823 120.500 0.081 0.000 2.422 14 R HA 0.334 4.674 4.340 0.000 0.000 0.307 14 R C 0.712 177.052 176.300 0.066 0.000 1.004 14 R CA -0.490 55.673 56.100 0.105 0.000 0.882 14 R CB 1.076 31.424 30.300 0.080 0.000 1.164 14 R HN 0.565 nan 8.270 nan 0.000 0.489 15 L N 1.922 123.182 121.223 0.062 0.000 2.465 15 L HA -0.026 4.314 4.340 0.000 0.000 0.224 15 L C 1.960 178.838 176.870 0.013 0.000 1.145 15 L CA 1.043 55.903 54.840 0.033 0.000 0.834 15 L CB -0.199 41.877 42.059 0.028 0.000 0.944 15 L HN 0.413 nan 8.230 nan 0.000 0.451 16 R N -0.129 120.383 120.500 0.019 0.000 2.235 16 R HA -0.047 4.293 4.340 0.000 0.000 0.213 16 R C 2.254 178.550 176.300 -0.006 0.000 1.059 16 R CA 0.507 56.610 56.100 0.004 0.000 0.997 16 R CB -0.104 30.204 30.300 0.012 0.000 0.884 16 R HN 0.395 nan 8.270 nan 0.000 0.462 17 R N 0.536 121.037 120.500 0.003 0.000 2.073 17 R HA -0.108 4.232 4.340 0.000 0.000 0.234 17 R C 1.667 177.942 176.300 -0.042 0.000 1.134 17 R CA 1.724 57.821 56.100 -0.006 0.000 0.952 17 R CB -0.440 29.866 30.300 0.010 0.000 0.850 17 R HN 0.384 nan 8.270 nan 0.000 0.433 18 N N 0.415 119.085 118.700 -0.050 0.000 2.309 18 N HA -0.102 4.638 4.740 0.000 0.000 0.182 18 N C 1.473 176.906 175.510 -0.128 0.000 1.018 18 N CA 0.543 53.533 53.050 -0.100 0.000 0.876 18 N CB 0.010 38.453 38.487 -0.073 0.000 0.972 18 N HN 0.182 nan 8.380 nan 0.000 0.434 19 R N 0.446 120.897 120.500 -0.082 0.000 2.307 19 R HA 0.030 4.370 4.340 0.000 0.000 0.199 19 R C 1.828 178.083 176.300 -0.076 0.000 1.000 19 R CA 0.259 56.314 56.100 -0.076 0.000 1.023 19 R CB 0.024 30.296 30.300 -0.046 0.000 0.908 19 R HN 0.114 nan 8.270 nan 0.000 0.473 20 R N 1.291 121.744 120.500 -0.079 0.000 2.092 20 R HA -0.036 4.304 4.340 0.000 0.000 0.231 20 R C -0.178 176.095 176.300 -0.045 0.000 1.119 20 R CA 1.404 57.477 56.100 -0.045 0.000 0.970 20 R CB 0.134 30.421 30.300 -0.021 0.000 0.864 20 R HN 0.058 nan 8.270 nan 0.000 0.440 21 D N -1.294 119.039 120.400 -0.112 0.000 2.527 21 D HA 0.056 4.696 4.640 0.000 0.000 0.233 21 D C -0.311 175.904 176.300 -0.142 0.000 1.063 21 D CA -0.430 53.529 54.000 -0.070 0.000 0.880 21 D CB 1.706 42.526 40.800 0.033 0.000 1.457 21 D HN -0.065 nan 8.370 nan 0.000 0.475 22 D N 0.559 120.945 120.400 -0.025 0.000 2.133 22 D HA -0.215 4.425 4.640 0.000 0.000 0.195 22 D C 1.911 178.184 176.300 -0.045 0.000 0.997 22 D CA 1.483 55.471 54.000 -0.020 0.000 0.840 22 D CB -0.071 40.752 40.800 0.038 0.000 0.947 22 D HN 0.469 nan 8.370 nan 0.000 0.452 23 F N 0.649 120.602 119.950 0.004 0.000 2.134 23 F HA -0.082 4.445 4.527 0.000 0.000 0.299 23 F C 2.325 178.128 175.800 0.005 0.000 1.097 23 F CA 1.625 59.627 58.000 0.004 0.000 1.264 23 F CB -1.168 37.835 39.000 0.004 0.000 1.001 23 F HN 0.009 nan 8.300 nan 0.000 0.479 24 S N 0.585 115.479 115.700 -1.343 0.000 2.414 24 S HA -0.037 4.433 4.470 0.000 0.000 0.227 24 S C 1.983 176.371 174.600 -0.353 0.000 1.022 24 S CA 0.486 58.169 58.200 -0.860 0.000 0.958 24 S CB -0.693 61.969 63.200 -0.897 0.000 0.797 24 S HN 0.490 nan 8.310 nan 0.000 0.493 25 R N 1.267 121.596 120.500 -0.286 0.000 2.081 25 R HA 0.064 4.404 4.340 0.000 0.000 0.235 25 R C 2.764 179.010 176.300 -0.090 0.000 1.131 25 R CA 1.451 57.464 56.100 -0.145 0.000 0.960 25 R CB -0.293 29.943 30.300 -0.107 0.000 0.856 25 R HN 0.436 nan 8.270 nan 0.000 0.436 26 R N 0.535 120.993 120.500 -0.071 0.000 2.081 26 R HA -0.077 4.263 4.340 0.000 0.000 0.235 26 R C 2.404 178.697 176.300 -0.011 0.000 1.131 26 R CA 1.171 57.259 56.100 -0.020 0.000 0.960 26 R CB -0.369 29.942 30.300 0.018 0.000 0.856 26 R HN 0.203 nan 8.270 nan 0.000 0.436 27 L N 0.529 121.744 121.223 -0.014 0.000 2.083 27 L HA -0.146 4.194 4.340 0.000 0.000 0.209 27 L C 2.301 179.167 176.870 -0.008 0.000 1.083 27 L CA 1.108 55.955 54.840 0.010 0.000 0.752 27 L CB -0.349 41.732 42.059 0.035 0.000 0.899 27 L HN 0.184 nan 8.230 nan 0.000 0.433 28 V N -2.950 116.944 119.914 -0.034 0.000 3.608 28 V HA 0.069 4.189 4.120 0.000 0.000 0.269 28 V C 1.316 177.397 176.094 -0.022 0.000 1.245 28 V CA -0.284 62.001 62.300 -0.026 0.000 1.138 28 V CB -0.639 31.163 31.823 -0.036 0.000 0.841 28 V HN 0.256 nan 8.190 nan 0.000 0.451 29 R N 1.528 122.013 120.500 -0.024 0.000 2.486 29 R HA -0.029 4.311 4.340 0.000 0.000 0.303 29 R C 1.025 177.317 176.300 -0.014 0.000 0.958 29 R CA 0.732 56.819 56.100 -0.021 0.000 1.077 29 R CB 0.205 30.494 30.300 -0.019 0.000 0.921 29 R HN 0.611 nan 8.270 nan 0.000 0.406 30 E N 2.493 122.684 120.200 -0.016 0.000 2.318 30 E HA 0.010 4.360 4.350 0.000 0.000 0.193 30 E C -0.178 176.415 176.600 -0.011 0.000 0.998 30 E CA 0.518 56.911 56.400 -0.012 0.000 0.859 30 E CB 0.266 29.957 29.700 -0.014 0.000 0.812 30 E HN 0.559 nan 8.360 nan 0.000 0.492 31 N N 0.004 118.696 118.700 -0.013 0.000 2.308 31 N HA 0.278 5.018 4.740 0.000 0.000 0.283 31 N C -1.526 173.977 175.510 -0.011 0.000 1.105 31 N CA -0.317 52.726 53.050 -0.012 0.000 0.840 31 N CB 2.929 41.407 38.487 -0.015 0.000 1.633 31 N HN -0.221 nan 8.380 nan 0.000 0.476 32 V N 1.816 121.725 119.914 -0.008 0.000 2.577 32 V HA 0.348 4.468 4.120 0.000 0.000 0.303 32 V C -0.209 175.883 176.094 -0.003 0.000 1.042 32 V CA -0.807 61.489 62.300 -0.006 0.000 0.872 32 V CB 2.231 34.053 31.823 -0.002 0.000 0.998 32 V HN 0.527 nan 8.190 nan 0.000 0.423 33 L N 5.240 126.463 121.223 -0.001 0.000 2.416 33 L HA 0.679 5.019 4.340 0.000 0.000 0.272 33 L C 0.567 177.439 176.870 0.004 0.000 1.161 33 L CA 1.150 55.993 54.840 0.005 0.000 0.845 33 L CB 1.300 43.366 42.059 0.011 0.000 1.119 33 L HN 1.017 nan 8.230 nan 0.000 0.464 34 T N 0.760 115.316 114.554 0.003 0.000 2.864 34 T HA 0.264 4.614 4.350 0.000 0.000 0.289 34 T C 0.656 175.360 174.700 0.005 0.000 1.082 34 T CA -0.103 62.000 62.100 0.005 0.000 1.009 34 T CB 1.005 69.876 68.868 0.004 0.000 1.234 34 T HN 0.347 nan 8.240 nan 0.000 0.526 35 V N 0.794 120.713 119.914 0.008 0.000 2.594 35 V HA -0.076 4.044 4.120 0.000 0.000 0.253 35 V C 1.844 177.938 176.094 0.000 0.000 1.069 35 V CA 2.213 64.518 62.300 0.007 0.000 1.082 35 V CB -1.131 30.701 31.823 0.015 0.000 0.680 35 V HN 0.902 nan 8.190 nan 0.000 0.469 36 D N 0.448 120.849 120.400 0.002 0.000 2.228 36 D HA -0.153 4.487 4.640 0.000 0.000 0.203 36 D C 1.609 177.907 176.300 -0.002 0.000 0.988 36 D CA 1.528 55.529 54.000 0.002 0.000 0.864 36 D CB -0.242 40.559 40.800 0.003 0.000 0.928 36 D HN 0.550 nan 8.370 nan 0.000 0.469 37 D N -0.399 119.993 120.400 -0.013 0.000 2.340 37 D HA 0.049 4.690 4.640 0.000 0.000 0.220 37 D C 0.416 176.697 176.300 -0.032 0.000 1.039 37 D CA 0.118 54.100 54.000 -0.030 0.000 0.866 37 D CB 0.588 41.370 40.800 -0.030 0.000 0.913 37 D HN 0.241 nan 8.370 nan 0.000 0.523 38 L N 1.137 122.341 121.223 -0.031 0.000 2.307 38 L HA 0.485 4.825 4.340 0.000 0.000 0.284 38 L C -0.159 176.652 176.870 -0.098 0.000 1.023 38 L CA -0.581 54.223 54.840 -0.061 0.000 0.810 38 L CB 2.060 44.090 42.059 -0.048 0.000 1.231 38 L HN -0.326 nan 8.230 nan 0.000 0.423 39 I N 3.982 124.459 120.570 -0.156 0.000 2.436 39 I HA 0.295 4.465 4.170 0.000 0.000 0.289 39 I C -0.803 175.121 176.117 -0.322 0.000 1.010 39 I CA -0.665 60.503 61.300 -0.219 0.000 1.098 39 I CB 2.403 40.269 38.000 -0.224 0.000 1.266 39 I HN 0.353 nan 8.210 nan 0.000 0.434 40 L N 9.742 130.741 121.223 -0.374 0.000 2.257 40 L HA 0.606 4.947 4.340 0.000 0.000 0.290 40 L C -2.550 174.034 176.870 -0.477 0.000 1.044 40 L CA -1.780 52.767 54.840 -0.487 0.000 0.810 40 L CB 0.670 42.319 42.059 -0.682 0.000 1.193 40 L HN 0.238 nan 8.230 nan 0.000 0.425 41 P HA 0.303 nan 4.420 nan 0.000 0.280 41 P C -1.423 175.673 177.300 -0.340 0.000 1.244 41 P CA -0.272 62.623 63.100 -0.342 0.000 0.784 41 P CB 1.268 32.651 31.700 -0.528 0.000 0.913 42 V N 0.292 120.063 119.914 -0.238 0.000 2.709 42 V HA 0.600 4.720 4.120 0.000 0.000 0.308 42 V C -1.060 174.919 176.094 -0.193 0.000 1.062 42 V CA -0.965 61.203 62.300 -0.220 0.000 0.901 42 V CB 1.432 33.197 31.823 -0.096 0.000 1.003 42 V HN 0.145 nan 8.190 nan 0.000 0.425 43 F N 3.277 123.326 119.950 0.165 0.000 2.411 43 F HA 0.698 5.225 4.527 0.000 0.000 0.355 43 F C 0.349 176.202 175.800 0.088 0.000 1.117 43 F CA -0.643 57.427 58.000 0.117 0.000 1.139 43 F CB 1.709 40.719 39.000 0.016 0.000 1.120 43 F HN 0.386 nan 8.300 nan 0.000 0.493 44 V N 5.528 125.584 119.914 0.238 0.000 2.384 44 V HA 0.400 4.520 4.120 0.000 0.000 0.287 44 V C 0.085 176.248 176.094 0.116 0.000 1.020 44 V CA -0.842 61.547 62.300 0.150 0.000 0.850 44 V CB 1.410 33.297 31.823 0.107 0.000 0.987 44 V HN 0.569 nan 8.190 nan 0.000 0.436 45 L N 2.452 123.729 121.223 0.091 0.000 2.416 45 L HA 0.456 4.796 4.340 0.000 0.000 0.262 45 L C 1.400 178.301 176.870 0.051 0.000 1.093 45 L CA -0.417 54.459 54.840 0.060 0.000 0.801 45 L CB 0.876 42.963 42.059 0.047 0.000 1.191 45 L HN 0.559 nan 8.230 nan 0.000 0.459 46 D N 0.413 120.836 120.400 0.038 0.000 2.183 46 D HA -0.026 4.614 4.640 0.000 0.000 0.203 46 D C 0.993 177.310 176.300 0.028 0.000 0.969 46 D CA 0.958 54.978 54.000 0.034 0.000 0.842 46 D CB 0.315 41.131 40.800 0.027 0.000 0.957 46 D HN 0.623 nan 8.370 nan 0.000 0.484 47 G N -0.610 108.205 108.800 0.025 0.000 2.783 47 G HA2 0.457 4.417 3.960 0.000 0.000 0.182 47 G HA3 0.457 4.417 3.960 0.000 0.000 0.182 47 G C -0.696 174.216 174.900 0.020 0.000 1.516 47 G CA -0.136 44.975 45.100 0.019 0.000 1.079 47 G HN 0.046 nan 8.290 nan 0.000 0.573 48 V N -0.369 119.554 119.914 0.016 0.000 2.841 48 V HA 0.467 4.588 4.120 0.000 0.000 0.310 48 V C 0.185 176.287 176.094 0.013 0.000 1.090 48 V CA -0.387 61.922 62.300 0.015 0.000 0.930 48 V CB 1.599 33.428 31.823 0.010 0.000 1.014 48 V HN 0.853 nan 8.190 nan 0.000 0.425 49 N N 1.483 120.191 118.700 0.014 0.000 2.782 49 N HA -0.192 4.548 4.740 0.000 0.000 0.251 49 N C -0.088 175.430 175.510 0.014 0.000 1.101 49 N CA 1.254 54.311 53.050 0.011 0.000 0.764 49 N CB -0.659 37.833 38.487 0.008 0.000 1.122 49 N HN 0.881 nan 8.380 nan 0.000 0.561 50 Q N 0.137 119.949 119.800 0.019 0.000 2.271 50 Q HA 0.539 4.879 4.340 0.000 0.000 0.258 50 Q C -0.393 175.624 176.000 0.030 0.000 0.936 50 Q CA -0.377 55.439 55.803 0.021 0.000 0.909 50 Q CB 1.515 30.267 28.738 0.023 0.000 1.253 50 Q HN 0.146 nan 8.270 nan 0.000 0.440 51 R N 2.072 122.589 120.500 0.027 0.000 2.515 51 R HA 0.349 4.689 4.340 0.000 0.000 0.291 51 R C -1.126 175.189 176.300 0.026 0.000 1.046 51 R CA -0.506 55.616 56.100 0.037 0.000 0.914 51 R CB 2.084 32.407 30.300 0.038 0.000 1.191 51 R HN 0.601 nan 8.270 nan 0.000 0.435 52 E N 0.928 121.144 120.200 0.025 0.000 2.238 52 E HA 0.260 4.610 4.350 0.000 0.000 0.267 52 E C -1.009 175.593 176.600 0.003 0.000 0.887 52 E CA -0.651 55.752 56.400 0.005 0.000 0.769 52 E CB 2.596 32.289 29.700 -0.012 0.000 1.187 52 E HN 0.216 nan 8.360 nan 0.000 0.416 53 S N 2.219 117.916 115.700 -0.004 0.000 2.499 53 S HA 0.355 4.825 4.470 0.000 0.000 0.279 53 S C -0.207 174.370 174.600 -0.040 0.000 1.219 53 S CA -0.568 57.628 58.200 -0.006 0.000 1.062 53 S CB 0.212 63.415 63.200 0.004 0.000 0.978 53 S HN 0.346 nan 8.310 nan 0.000 0.489 54 I N 7.742 128.276 120.570 -0.060 0.000 2.312 54 I HA 0.259 4.429 4.170 0.000 0.000 0.291 54 I C -1.580 174.492 176.117 -0.076 0.000 1.031 54 I CA -2.107 59.124 61.300 -0.115 0.000 1.293 54 I CB 1.525 39.397 38.000 -0.213 0.000 1.403 54 I HN 0.516 nan 8.210 nan 0.000 0.484 55 P HA -0.140 nan 4.420 nan 0.000 0.216 55 P C 1.200 178.478 177.300 -0.036 0.000 1.153 55 P CA 1.293 64.366 63.100 -0.045 0.000 0.858 55 P CB 0.224 31.896 31.700 -0.046 0.000 0.789 56 S N -1.623 114.045 115.700 -0.054 0.000 2.561 56 S HA 0.131 4.601 4.470 0.000 0.000 0.225 56 S C 0.961 175.560 174.600 -0.001 0.000 0.977 56 S CA 0.739 58.921 58.200 -0.030 0.000 0.926 56 S CB -0.560 62.614 63.200 -0.043 0.000 0.769 56 S HN 0.153 nan 8.310 nan 0.000 0.533 57 M N 2.063 121.654 119.600 -0.014 0.000 2.488 57 M HA 0.293 4.773 4.480 0.000 0.000 0.204 57 M C -3.037 173.347 176.300 0.139 0.000 0.969 57 M CA -2.004 53.333 55.300 0.062 0.000 0.720 57 M CB 1.478 33.992 32.600 -0.143 0.000 1.427 57 M HN -0.248 nan 8.290 nan 0.000 0.427 58 P HA 0.099 nan 4.420 nan 0.000 0.263 58 P C 1.044 178.471 177.300 0.211 0.000 1.195 58 P CA 1.232 64.407 63.100 0.124 0.000 0.762 58 P CB 0.628 32.368 31.700 0.066 0.000 0.799 59 G N 1.437 110.325 108.800 0.147 0.000 2.176 59 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 59 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 59 G C -0.036 174.948 174.900 0.140 0.000 0.979 59 G CA -0.091 45.110 45.100 0.168 0.000 0.641 59 G HN 0.529 nan 8.290 nan 0.000 0.530 60 V N 1.132 121.089 119.914 0.072 0.000 2.472 60 V HA 0.599 4.719 4.120 0.000 0.000 0.290 60 V C 0.383 176.509 176.094 0.053 0.000 1.037 60 V CA -0.617 61.690 62.300 0.011 0.000 0.908 60 V CB 1.678 33.406 31.823 -0.159 0.000 0.985 60 V HN 0.401 nan 8.190 nan 0.000 0.454 61 E N 3.248 123.517 120.200 0.115 0.000 2.232 61 E HA 0.620 4.970 4.350 0.000 0.000 0.264 61 E C -0.841 175.858 176.600 0.166 0.000 0.973 61 E CA -0.972 55.496 56.400 0.112 0.000 0.849 61 E CB 1.884 31.658 29.700 0.124 0.000 1.198 61 E HN 0.538 nan 8.360 nan 0.000 0.407 62 R N 1.100 121.665 120.500 0.108 0.000 2.460 62 R HA 0.561 4.901 4.340 0.000 0.000 0.303 62 R C -0.702 175.669 176.300 0.117 0.000 0.968 62 R CA -0.595 55.589 56.100 0.139 0.000 0.889 62 R CB 0.958 31.287 30.300 0.047 0.000 1.123 62 R HN 0.309 nan 8.270 nan 0.000 0.455 63 L N 1.477 122.783 121.223 0.139 0.000 2.408 63 L HA 0.382 4.722 4.340 0.000 0.000 0.268 63 L C 0.280 177.207 176.870 0.095 0.000 0.986 63 L CA -0.991 53.916 54.840 0.113 0.000 0.820 63 L CB 2.263 44.408 42.059 0.144 0.000 1.303 63 L HN 0.755 nan 8.230 nan 0.000 0.411 64 S N 1.228 116.968 115.700 0.067 0.000 2.589 64 S HA 0.273 4.743 4.470 0.000 0.000 0.265 64 S C 1.170 175.807 174.600 0.061 0.000 1.342 64 S CA -0.535 57.699 58.200 0.056 0.000 1.005 64 S CB 1.024 64.246 63.200 0.038 0.000 0.909 64 S HN 0.542 nan 8.310 nan 0.000 0.555 65 I N 1.545 122.149 120.570 0.056 0.000 2.208 65 I HA -0.228 3.942 4.170 0.000 0.000 0.245 65 I C 2.458 178.607 176.117 0.053 0.000 1.097 65 I CA 1.792 63.128 61.300 0.060 0.000 1.363 65 I CB -0.565 37.465 38.000 0.050 0.000 1.051 65 I HN 0.856 nan 8.210 nan 0.000 0.413 66 D N 0.475 120.897 120.400 0.037 0.000 2.149 66 D HA -0.258 4.382 4.640 0.000 0.000 0.198 66 D C 1.818 178.132 176.300 0.023 0.000 0.990 66 D CA 1.341 55.357 54.000 0.027 0.000 0.839 66 D CB -0.521 40.289 40.800 0.016 0.000 0.948 66 D HN 0.374 nan 8.370 nan 0.000 0.460 67 Q N -0.075 119.739 119.800 0.024 0.000 2.187 67 Q HA 0.021 4.361 4.340 0.000 0.000 0.199 67 Q C 2.461 178.456 176.000 -0.009 0.000 0.957 67 Q CA 0.217 56.025 55.803 0.008 0.000 0.857 67 Q CB -0.465 28.286 28.738 0.022 0.000 0.929 67 Q HN 0.338 nan 8.270 nan 0.000 0.453 68 L N 0.624 121.871 121.223 0.041 0.000 2.017 68 L HA -0.139 4.201 4.340 0.000 0.000 0.208 68 L C 2.116 178.997 176.870 0.019 0.000 1.073 68 L CA 1.446 56.328 54.840 0.070 0.000 0.745 68 L CB -0.641 41.506 42.059 0.146 0.000 0.894 68 L HN 0.130 nan 8.230 nan 0.000 0.432 69 L N -0.970 120.302 121.223 0.082 0.000 2.042 69 L HA -0.275 4.066 4.340 0.000 0.000 0.210 69 L C 2.514 179.459 176.870 0.124 0.000 1.076 69 L CA 1.673 56.620 54.840 0.179 0.000 0.749 69 L CB -0.551 41.586 42.059 0.131 0.000 0.893 69 L HN 0.318 nan 8.230 nan 0.000 0.432 70 I N -0.706 119.861 120.570 -0.004 0.000 2.202 70 I HA -0.231 3.939 4.170 0.000 0.000 0.242 70 I C 2.593 178.575 176.117 -0.226 0.000 1.091 70 I CA 1.062 62.326 61.300 -0.060 0.000 1.368 70 I CB -0.285 37.679 38.000 -0.059 0.000 1.058 70 I HN 0.215 nan 8.210 nan 0.000 0.410 71 E N 0.909 120.857 120.200 -0.420 0.000 2.150 71 E HA -0.162 4.188 4.350 0.000 0.000 0.193 71 E C 2.316 178.107 176.600 -1.348 0.000 0.985 71 E CA 1.282 57.163 56.400 -0.865 0.000 0.814 71 E CB -0.321 28.772 29.700 -1.012 0.000 0.752 71 E HN 0.487 nan 8.360 nan 0.000 0.466 72 A N 1.469 123.680 122.820 -1.015 0.000 2.024 72 A HA -0.234 4.086 4.320 0.000 0.000 0.220 72 A C 1.979 179.107 177.584 -0.760 0.000 1.164 72 A CA 1.525 53.117 52.037 -0.741 0.000 0.643 72 A CB -0.462 18.229 19.000 -0.515 0.000 0.806 72 A HN 0.266 nan 8.150 nan 0.000 0.451 73 E N -0.571 119.362 120.200 -0.445 0.000 2.058 73 E HA -0.266 4.084 4.350 0.000 0.000 0.194 73 E C 2.012 178.500 176.600 -0.187 0.000 0.997 73 E CA 1.536 57.843 56.400 -0.154 0.000 0.801 73 E CB -0.147 29.576 29.700 0.038 0.000 0.746 73 E HN 0.834 nan 8.360 nan 0.000 0.450 74 E N 0.399 120.430 120.200 -0.281 0.000 2.072 74 E HA -0.160 4.191 4.350 0.000 0.000 0.190 74 E C 1.696 178.261 176.600 -0.059 0.000 0.982 74 E CA 1.049 57.342 56.400 -0.179 0.000 0.803 74 E CB -0.135 29.439 29.700 -0.210 0.000 0.755 74 E HN 0.277 nan 8.360 nan 0.000 0.453 75 W N 0.477 121.708 121.300 -0.115 0.000 2.338 75 W HA -0.130 4.530 4.660 0.000 0.000 0.304 75 W C 2.186 178.625 176.519 -0.133 0.000 1.212 75 W CA 0.806 58.079 57.345 -0.120 0.000 1.264 75 W CB -1.251 28.118 29.460 -0.152 0.000 1.142 75 W HN 0.064 nan 8.180 nan 0.000 0.512 76 V N 1.001 120.915 119.914 0.001 0.000 2.343 76 V HA -0.263 3.857 4.120 0.000 0.000 0.247 76 V C 2.590 178.691 176.094 0.011 0.000 1.051 76 V CA 2.320 64.595 62.300 -0.042 0.000 1.036 76 V CB -1.562 30.170 31.823 -0.152 0.000 0.654 76 V HN 0.141 nan 8.190 nan 0.000 0.451 77 A N -0.367 122.458 122.820 0.008 0.000 1.972 77 A HA -0.129 4.191 4.320 0.000 0.000 0.219 77 A C 2.125 179.732 177.584 0.037 0.000 1.169 77 A CA 1.574 53.627 52.037 0.026 0.000 0.635 77 A CB -0.511 18.499 19.000 0.017 0.000 0.810 77 A HN 0.538 nan 8.150 nan 0.000 0.446 78 L N -1.403 119.853 121.223 0.055 0.000 2.478 78 L HA 0.112 4.452 4.340 0.000 0.000 0.223 78 L C 1.764 178.663 176.870 0.049 0.000 1.140 78 L CA 0.596 55.474 54.840 0.063 0.000 0.842 78 L CB -0.305 41.812 42.059 0.098 0.000 0.953 78 L HN 0.594 nan 8.230 nan 0.000 0.452 79 G N 0.658 109.483 108.800 0.042 0.000 2.143 79 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 79 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 79 G C 0.266 175.178 174.900 0.020 0.000 0.981 79 G CA -0.289 44.828 45.100 0.029 0.000 0.665 79 G HN 0.282 nan 8.290 nan 0.000 0.528 80 I N 2.018 122.602 120.570 0.022 0.000 2.664 80 I HA 0.069 4.240 4.170 0.000 0.000 0.284 80 I C 0.097 176.199 176.117 -0.025 0.000 1.154 80 I CA -1.130 60.162 61.300 -0.014 0.000 1.402 80 I CB 0.898 38.872 38.000 -0.043 0.000 1.395 80 I HN 0.002 nan 8.210 nan 0.000 0.545 81 P HA -0.012 nan 4.420 nan 0.000 0.221 81 P C 0.079 177.352 177.300 -0.045 0.000 1.150 81 P CA 0.841 63.927 63.100 -0.023 0.000 0.800 81 P CB 0.413 32.107 31.700 -0.011 0.000 0.787 82 A N -0.956 121.814 122.820 -0.082 0.000 2.606 82 A HA 0.670 4.990 4.320 0.000 0.000 0.293 82 A C -1.408 176.073 177.584 -0.172 0.000 1.082 82 A CA -0.656 51.315 52.037 -0.111 0.000 0.685 82 A CB 0.716 19.645 19.000 -0.118 0.000 1.284 82 A HN -0.037 nan 8.150 nan 0.000 0.408 83 L N 0.616 121.734 121.223 -0.174 0.000 2.330 83 L HA 0.815 5.155 4.340 0.000 0.000 0.271 83 L C 0.308 177.041 176.870 -0.229 0.000 1.013 83 L CA -0.898 53.801 54.840 -0.234 0.000 0.816 83 L CB 2.092 44.042 42.059 -0.182 0.000 1.287 83 L HN 0.874 nan 8.230 nan 0.000 0.435 84 A N 3.373 126.040 122.820 -0.255 0.000 2.273 84 A HA 0.690 5.010 4.320 0.000 0.000 0.315 84 A C -0.640 176.744 177.584 -0.334 0.000 1.256 84 A CA -0.490 51.379 52.037 -0.280 0.000 0.851 84 A CB 0.555 19.439 19.000 -0.193 0.000 1.172 84 A HN 0.632 nan 8.150 nan 0.000 0.508 85 L N 2.166 123.126 121.223 -0.439 0.000 2.305 85 L HA 0.458 4.798 4.340 0.000 0.000 0.281 85 L C -1.146 175.349 176.870 -0.624 0.000 1.085 85 L CA -0.009 54.619 54.840 -0.355 0.000 0.813 85 L CB 0.557 42.474 42.059 -0.237 0.000 1.157 85 L HN 0.659 nan 8.230 nan 0.000 0.436 86 F N 4.010 123.945 119.950 -0.025 0.000 2.532 86 F HA 0.357 4.884 4.527 0.000 0.000 0.365 86 F C -2.039 173.829 175.800 0.113 0.000 1.112 86 F CA -2.192 55.859 58.000 0.086 0.000 1.082 86 F CB 1.205 40.308 39.000 0.171 0.000 1.319 86 F HN 0.274 nan 8.300 nan 0.000 0.457 87 P HA 0.098 nan 4.420 nan 0.000 0.271 87 P C -0.462 176.896 177.300 0.096 0.000 1.218 87 P CA -0.116 63.066 63.100 0.136 0.000 0.780 87 P CB 1.956 33.738 31.700 0.137 0.000 0.901 88 V N 3.499 123.454 119.914 0.069 0.000 2.270 88 V HA 0.116 4.236 4.120 0.000 0.000 0.263 88 V C 0.628 176.712 176.094 -0.017 0.000 1.066 88 V CA -0.146 62.151 62.300 -0.005 0.000 0.857 88 V CB 0.118 31.936 31.823 -0.008 0.000 1.099 88 V HN 0.527 nan 8.190 nan 0.000 0.476 89 T N 7.825 122.343 114.554 -0.060 0.000 2.834 89 T HA 0.217 4.567 4.350 0.000 0.000 0.298 89 T C -2.222 172.464 174.700 -0.022 0.000 0.966 89 T CA -0.657 61.428 62.100 -0.026 0.000 1.141 89 T CB 0.811 69.621 68.868 -0.097 0.000 0.905 89 T HN 0.382 nan 8.240 nan 0.000 0.535 90 P HA 0.031 nan 4.420 nan 0.000 0.266 90 P C 1.238 178.530 177.300 -0.012 0.000 1.195 90 P CA -0.276 62.820 63.100 -0.006 0.000 0.768 90 P CB 0.494 32.198 31.700 0.006 0.000 0.838 91 V N 3.208 123.108 119.914 -0.023 0.000 2.278 91 V HA -0.330 3.790 4.120 0.000 0.000 0.251 91 V C 1.565 177.643 176.094 -0.026 0.000 1.062 91 V CA 2.401 64.682 62.300 -0.031 0.000 1.038 91 V CB -0.989 30.817 31.823 -0.029 0.000 0.646 91 V HN 0.572 nan 8.190 nan 0.000 0.447 92 E N -0.023 120.167 120.200 -0.015 0.000 2.265 92 E HA -0.194 4.156 4.350 0.000 0.000 0.196 92 E C 2.018 178.613 176.600 -0.008 0.000 0.996 92 E CA 1.183 57.575 56.400 -0.013 0.000 0.832 92 E CB -0.268 29.427 29.700 -0.008 0.000 0.756 92 E HN 0.599 nan 8.360 nan 0.000 0.491 93 K N 0.437 120.839 120.400 0.005 0.000 2.404 93 K HA 0.107 4.427 4.320 0.000 0.000 0.194 93 K C -0.100 176.522 176.600 0.037 0.000 1.023 93 K CA 0.060 56.359 56.287 0.020 0.000 1.094 93 K CB 0.358 32.885 32.500 0.045 0.000 0.841 93 K HN -0.003 nan 8.250 nan 0.000 0.523 94 K N 1.158 121.566 120.400 0.013 0.000 2.174 94 K HA 0.217 4.537 4.320 0.000 0.000 0.275 94 K C -0.120 176.466 176.600 -0.023 0.000 1.015 94 K CA -0.292 55.998 56.287 0.006 0.000 0.933 94 K CB 1.527 33.998 32.500 -0.047 0.000 1.025 94 K HN 0.008 nan 8.250 nan 0.000 0.463 95 S N 0.972 116.664 115.700 -0.014 0.000 2.588 95 S HA 0.268 4.738 4.470 0.000 0.000 0.269 95 S C 0.539 175.132 174.600 -0.012 0.000 1.157 95 S CA -0.980 57.206 58.200 -0.022 0.000 0.824 95 S CB 0.568 63.757 63.200 -0.019 0.000 1.126 95 S HN 0.512 nan 8.310 nan 0.000 0.464 96 L N 0.844 122.063 121.223 -0.007 0.000 2.093 96 L HA -0.032 4.308 4.340 0.000 0.000 0.208 96 L C 1.914 178.794 176.870 0.016 0.000 1.085 96 L CA 1.953 56.798 54.840 0.008 0.000 0.755 96 L CB -0.560 41.509 42.059 0.017 0.000 0.904 96 L HN 0.925 nan 8.230 nan 0.000 0.435 97 D N -0.041 120.369 120.400 0.016 0.000 2.340 97 D HA 0.001 4.641 4.640 0.000 0.000 0.220 97 D C 1.127 177.445 176.300 0.030 0.000 1.039 97 D CA 0.644 54.660 54.000 0.028 0.000 0.866 97 D CB 0.012 40.833 40.800 0.036 0.000 0.913 97 D HN 0.131 nan 8.370 nan 0.000 0.523 98 A N -0.364 122.467 122.820 0.019 0.000 2.771 98 A HA -0.186 4.134 4.320 0.000 0.000 0.294 98 A C 1.907 179.405 177.584 -0.143 0.000 1.500 98 A CA 1.179 53.230 52.037 0.023 0.000 0.829 98 A CB -2.183 16.873 19.000 0.094 0.000 0.998 98 A HN 0.814 nan 8.150 nan 0.000 0.526 99 A N -0.728 121.968 122.820 -0.207 0.000 2.024 99 A HA -0.049 4.271 4.320 0.000 0.000 0.220 99 A C 1.721 178.780 177.584 -0.874 0.000 1.164 99 A CA 2.192 53.886 52.037 -0.572 0.000 0.643 99 A CB -0.302 18.505 19.000 -0.322 0.000 0.806 99 A HN 1.039 nan 8.150 nan 0.000 0.451 100 E N 0.411 120.302 120.200 -0.515 0.000 2.209 100 E HA -0.087 4.263 4.350 0.000 0.000 0.196 100 E C 1.891 177.918 176.600 -0.955 0.000 0.993 100 E CA 1.276 57.363 56.400 -0.521 0.000 0.819 100 E CB -0.482 29.129 29.700 -0.148 0.000 0.745 100 E HN 0.519 nan 8.360 nan 0.000 0.477 101 A N 0.074 122.153 122.820 -1.234 0.000 1.948 101 A HA -0.206 4.114 4.320 0.000 0.000 0.220 101 A C 1.725 178.956 177.584 -0.589 0.000 1.177 101 A CA 1.830 53.109 52.037 -1.263 0.000 0.636 101 A CB -0.874 17.779 19.000 -0.577 0.000 0.815 101 A HN 0.606 nan 8.150 nan 0.000 0.449 102 Y N -2.107 117.971 120.300 -0.370 0.000 2.584 102 Y HA 0.420 4.970 4.550 0.000 0.000 0.254 102 Y C 0.256 176.056 175.900 -0.167 0.000 1.177 102 Y CA -1.291 56.662 58.100 -0.245 0.000 1.216 102 Y CB -0.889 37.453 38.460 -0.196 0.000 1.172 102 Y HN 0.167 nan 8.280 nan 0.000 0.529 103 N N 3.715 122.220 118.700 -0.325 0.000 2.440 103 N HA 0.041 4.781 4.740 0.000 0.000 0.265 103 N C -1.902 173.572 175.510 -0.061 0.000 1.239 103 N CA -1.996 50.947 53.050 -0.179 0.000 0.909 103 N CB 1.278 39.638 38.487 -0.212 0.000 1.066 103 N HN 0.058 nan 8.380 nan 0.000 0.474 104 P HA -0.061 nan 4.420 nan 0.000 0.223 104 P C -0.096 177.205 177.300 0.002 0.000 1.144 104 P CA 1.181 64.286 63.100 0.008 0.000 0.783 104 P CB 0.327 32.036 31.700 0.015 0.000 0.771 105 E N -0.802 119.392 120.200 -0.011 0.000 2.569 105 E HA 0.214 4.564 4.350 0.000 0.000 0.205 105 E C 1.000 177.599 176.600 -0.003 0.000 1.006 105 E CA -0.146 56.251 56.400 -0.004 0.000 0.985 105 E CB 0.243 29.940 29.700 -0.005 0.000 1.060 105 E HN 0.100 nan 8.360 nan 0.000 0.460 106 G N 0.967 109.761 108.800 -0.011 0.000 2.614 106 G HA2 0.100 4.061 3.960 0.000 0.000 0.239 106 G HA3 0.100 4.061 3.960 0.000 0.000 0.239 106 G C 1.251 176.180 174.900 0.047 0.000 1.240 106 G CA -0.485 44.621 45.100 0.011 0.000 0.842 106 G HN 0.092 nan 8.290 nan 0.000 0.584 107 I N 1.330 121.951 120.570 0.084 0.000 2.151 107 I HA -0.315 3.855 4.170 0.000 0.000 0.243 107 I C 3.122 179.272 176.117 0.055 0.000 1.080 107 I CA 1.820 63.165 61.300 0.075 0.000 1.339 107 I CB -0.244 37.813 38.000 0.095 0.000 1.039 107 I HN 0.560 nan 8.210 nan 0.000 0.409 108 A N 0.009 122.869 122.820 0.068 0.000 1.908 108 A HA -0.278 4.042 4.320 0.000 0.000 0.218 108 A C 2.188 179.742 177.584 -0.050 0.000 1.181 108 A CA 1.804 53.830 52.037 -0.018 0.000 0.627 108 A CB -0.575 18.402 19.000 -0.039 0.000 0.818 108 A HN 0.403 nan 8.150 nan 0.000 0.445 109 Q N -0.321 119.485 119.800 0.010 0.000 2.046 109 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 109 Q C 2.283 178.286 176.000 0.006 0.000 0.975 109 Q CA 1.738 57.553 55.803 0.020 0.000 0.836 109 Q CB -0.272 28.495 28.738 0.048 0.000 0.896 109 Q HN 0.664 nan 8.270 nan 0.000 0.428 110 R N 0.086 120.594 120.500 0.013 0.000 2.091 110 R HA -0.078 4.262 4.340 0.000 0.000 0.238 110 R C 2.239 178.548 176.300 0.014 0.000 1.136 110 R CA 1.284 57.392 56.100 0.014 0.000 0.959 110 R CB -0.595 29.716 30.300 0.019 0.000 0.856 110 R HN 0.260 nan 8.270 nan 0.000 0.437 111 A N 0.797 123.625 122.820 0.014 0.000 1.902 111 A HA -0.145 4.175 4.320 0.000 0.000 0.217 111 A C 2.244 179.836 177.584 0.013 0.000 1.181 111 A CA 1.914 53.964 52.037 0.021 0.000 0.623 111 A CB -0.863 18.148 19.000 0.020 0.000 0.818 111 A HN 0.281 nan 8.150 nan 0.000 0.443 112 T N -0.233 114.310 114.554 -0.019 0.000 2.652 112 T HA -0.185 4.165 4.350 0.000 0.000 0.267 112 T C 2.071 176.771 174.700 -0.001 0.000 1.039 112 T CA 1.697 63.781 62.100 -0.028 0.000 1.153 112 T CB -0.272 68.555 68.868 -0.068 0.000 0.863 112 T HN 0.488 nan 8.240 nan 0.000 0.428 113 R N 0.623 121.124 120.500 0.001 0.000 2.096 113 R HA 0.034 4.374 4.340 0.000 0.000 0.235 113 R C 2.770 179.075 176.300 0.008 0.000 1.127 113 R CA 1.178 57.280 56.100 0.004 0.000 0.968 113 R CB -0.400 29.902 30.300 0.003 0.000 0.861 113 R HN 0.384 nan 8.270 nan 0.000 0.440 114 A N 0.961 123.791 122.820 0.016 0.000 1.873 114 A HA -0.095 4.225 4.320 0.000 0.000 0.215 114 A C 2.131 179.738 177.584 0.039 0.000 1.186 114 A CA 0.977 53.026 52.037 0.019 0.000 0.616 114 A CB -0.400 18.617 19.000 0.029 0.000 0.823 114 A HN 0.157 nan 8.150 nan 0.000 0.442 115 L N -0.863 120.410 121.223 0.082 0.000 2.056 115 L HA -0.145 4.195 4.340 0.000 0.000 0.207 115 L C 2.768 179.718 176.870 0.133 0.000 1.078 115 L CA 0.893 55.834 54.840 0.167 0.000 0.749 115 L CB -0.403 41.758 42.059 0.168 0.000 0.901 115 L HN 0.236 nan 8.230 nan 0.000 0.433 116 R N 0.014 120.553 120.500 0.065 0.000 2.127 116 R HA -0.195 4.145 4.340 0.000 0.000 0.238 116 R C 2.011 178.322 176.300 0.018 0.000 1.134 116 R CA 1.307 57.433 56.100 0.043 0.000 0.975 116 R CB -0.550 29.762 30.300 0.019 0.000 0.865 116 R HN 0.531 nan 8.270 nan 0.000 0.447 117 E N 0.564 120.759 120.200 -0.008 0.000 2.076 117 E HA -0.152 4.198 4.350 0.000 0.000 0.190 117 E C 2.073 178.608 176.600 -0.108 0.000 0.979 117 E CA 0.680 57.053 56.400 -0.045 0.000 0.807 117 E CB 0.105 29.778 29.700 -0.045 0.000 0.761 117 E HN 0.126 nan 8.360 nan 0.000 0.454 118 R N -0.986 119.409 120.500 -0.176 0.000 2.093 118 R HA 0.008 4.348 4.340 0.000 0.000 0.224 118 R C -0.037 175.852 176.300 -0.685 0.000 1.101 118 R CA 0.828 56.645 56.100 -0.472 0.000 0.979 118 R CB 0.208 30.138 30.300 -0.617 0.000 0.877 118 R HN 0.025 nan 8.270 nan 0.000 0.441 119 F N -0.168 119.786 119.950 0.007 0.000 2.660 119 F HA 0.403 4.930 4.527 0.000 0.000 0.352 119 F C -2.000 173.806 175.800 0.009 0.000 1.257 119 F CA -2.539 55.468 58.000 0.012 0.000 1.200 119 F CB 1.932 40.947 39.000 0.025 0.000 1.473 119 F HN -0.093 nan 8.300 nan 0.000 0.561 120 P HA -0.149 nan 4.420 nan 0.000 0.221 120 P C 1.262 178.606 177.300 0.073 0.000 1.145 120 P CA 1.327 64.467 63.100 0.067 0.000 0.795 120 P CB 0.384 32.104 31.700 0.032 0.000 0.775 121 E N -1.203 119.054 120.200 0.095 0.000 2.447 121 E HA 0.050 4.400 4.350 0.000 0.000 0.195 121 E C 0.568 177.206 176.600 0.064 0.000 1.028 121 E CA -0.089 56.353 56.400 0.070 0.000 0.876 121 E CB -0.309 29.432 29.700 0.068 0.000 0.885 121 E HN 0.211 nan 8.360 nan 0.000 0.500 122 L N 1.370 122.648 121.223 0.092 0.000 2.360 122 L HA 0.307 4.648 4.340 0.000 0.000 0.276 122 L C 0.486 177.370 176.870 0.024 0.000 1.121 122 L CA -0.126 54.746 54.840 0.054 0.000 0.845 122 L CB 1.022 43.121 42.059 0.067 0.000 1.143 122 L HN -0.059 nan 8.230 nan 0.000 0.452 123 G N 6.440 115.234 108.800 -0.011 0.000 2.365 123 G HA2 0.405 4.365 3.960 0.000 0.000 0.249 123 G HA3 0.405 4.365 3.960 0.000 0.000 0.249 123 G C -0.416 174.448 174.900 -0.060 0.000 1.288 123 G CA -0.477 44.599 45.100 -0.040 0.000 0.887 123 G HN 0.504 nan 8.290 nan 0.000 0.524 124 I N 3.245 123.776 120.570 -0.065 0.000 2.362 124 I HA 0.333 4.503 4.170 0.000 0.000 0.289 124 I C 0.040 176.079 176.117 -0.129 0.000 0.994 124 I CA -1.239 60.006 61.300 -0.092 0.000 1.158 124 I CB 1.351 39.310 38.000 -0.068 0.000 1.315 124 I HN 0.306 nan 8.210 nan 0.000 0.451 125 I N 6.095 126.562 120.570 -0.172 0.000 2.328 125 I HA 0.225 4.395 4.170 0.000 0.000 0.287 125 I C 0.739 176.710 176.117 -0.243 0.000 1.012 125 I CA -0.377 60.807 61.300 -0.193 0.000 1.195 125 I CB 1.536 39.406 38.000 -0.216 0.000 1.350 125 I HN 0.595 nan 8.210 nan 0.000 0.464 126 T N 0.518 114.935 114.554 -0.228 0.000 2.874 126 T HA 0.300 4.650 4.350 0.000 0.000 0.281 126 T C -0.389 174.186 174.700 -0.207 0.000 0.994 126 T CA -0.786 61.114 62.100 -0.334 0.000 1.015 126 T CB 1.875 70.381 68.868 -0.603 0.000 1.028 126 T HN 0.403 nan 8.240 nan 0.000 0.523 127 D N 0.952 121.215 120.400 -0.229 0.000 2.373 127 D HA 0.338 4.979 4.640 0.000 0.000 0.227 127 D C -0.734 175.658 176.300 0.154 0.000 1.091 127 D CA -0.576 53.374 54.000 -0.083 0.000 0.840 127 D CB 0.820 41.492 40.800 -0.213 0.000 1.060 127 D HN 0.394 nan 8.370 nan 0.000 0.502 128 V N 3.260 123.254 119.914 0.134 0.000 2.368 128 V HA 0.729 4.849 4.120 0.000 0.000 0.266 128 V C 0.241 176.368 176.094 0.056 0.000 1.045 128 V CA -0.143 62.228 62.300 0.119 0.000 0.899 128 V CB 0.079 31.933 31.823 0.052 0.000 1.006 128 V HN 0.779 nan 8.190 nan 0.000 0.470 129 A N 4.605 127.496 122.820 0.117 0.000 2.583 129 A HA 0.641 4.961 4.320 0.000 0.000 0.298 129 A C -0.209 177.500 177.584 0.208 0.000 1.055 129 A CA -0.527 51.563 52.037 0.088 0.000 0.714 129 A CB 1.058 20.093 19.000 0.059 0.000 1.277 129 A HN 0.578 nan 8.150 nan 0.000 0.406 130 L N 0.617 121.914 121.223 0.123 0.000 2.408 130 L HA 0.067 4.407 4.340 0.000 0.000 0.215 130 L C 2.103 179.060 176.870 0.144 0.000 1.081 130 L CA 1.324 56.280 54.840 0.194 0.000 0.840 130 L CB -0.346 41.755 42.059 0.070 0.000 1.002 130 L HN 1.038 nan 8.230 nan 0.000 0.468 131 D N 0.912 121.329 120.400 0.029 0.000 2.190 131 D HA -0.198 4.443 4.640 0.000 0.000 0.200 131 D C -0.965 175.274 176.300 -0.102 0.000 0.992 131 D CA 1.027 55.016 54.000 -0.018 0.000 0.854 131 D CB -1.292 39.505 40.800 -0.005 0.000 0.936 131 D HN 0.220 nan 8.370 nan 0.000 0.462 132 P HA 0.025 nan 4.420 nan 0.000 0.237 132 P C 0.166 176.983 177.300 -0.805 0.000 1.178 132 P CA 0.747 63.465 63.100 -0.637 0.000 0.766 132 P CB -0.058 31.023 31.700 -1.031 0.000 0.876 133 F N -1.965 117.983 119.950 -0.003 0.000 2.767 133 F HA 0.157 4.684 4.527 0.000 0.000 0.323 133 F C 1.243 177.014 175.800 -0.049 0.000 1.091 133 F CA -0.222 57.758 58.000 -0.033 0.000 1.192 133 F CB -0.876 38.098 39.000 -0.045 0.000 1.056 133 F HN -0.262 nan 8.300 nan 0.000 0.571 134 T N -2.156 112.439 114.554 0.068 0.000 2.882 134 T HA 0.208 4.559 4.350 0.000 0.000 0.287 134 T C 1.562 176.229 174.700 -0.055 0.000 1.014 134 T CA 0.199 62.311 62.100 0.019 0.000 1.049 134 T CB 1.500 70.379 68.868 0.018 0.000 1.001 134 T HN 0.256 nan 8.240 nan 0.000 0.525 135 T N -0.794 113.694 114.554 -0.110 0.000 2.699 135 T HA -0.245 4.106 4.350 0.000 0.000 0.268 135 T C 1.002 175.376 174.700 -0.543 0.000 1.036 135 T CA 1.273 63.176 62.100 -0.328 0.000 1.147 135 T CB -0.642 68.005 68.868 -0.368 0.000 0.862 135 T HN 0.846 nan 8.240 nan 0.000 0.446 136 H N 0.247 119.321 119.070 0.006 0.000 2.575 136 H HA 0.445 5.001 4.556 0.000 0.000 0.256 136 H C 1.624 176.956 175.328 0.006 0.000 1.162 136 H CA -0.096 55.955 56.048 0.005 0.000 0.969 136 H CB 0.371 30.139 29.762 0.010 0.000 1.796 136 H HN 0.619 nan 8.280 nan 0.000 0.607 137 G N 2.263 111.094 108.800 0.051 0.000 2.155 137 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 137 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 137 G C 0.579 175.510 174.900 0.053 0.000 0.983 137 G CA 0.439 45.561 45.100 0.037 0.000 0.676 137 G HN 0.529 nan 8.290 nan 0.000 0.528 138 Q N 0.278 120.113 119.800 0.058 0.000 2.432 138 Q HA 0.225 4.565 4.340 0.000 0.000 0.264 138 Q C 0.678 176.661 176.000 -0.028 0.000 1.035 138 Q CA 0.619 56.444 55.803 0.037 0.000 0.908 138 Q CB 0.707 29.467 28.738 0.037 0.000 1.280 138 Q HN 0.247 nan 8.270 nan 0.000 0.455 139 D N 0.658 120.991 120.400 -0.113 0.000 2.312 139 D HA 0.110 4.750 4.640 0.000 0.000 0.211 139 D C 0.332 176.480 176.300 -0.252 0.000 0.964 139 D CA 1.403 55.246 54.000 -0.263 0.000 0.877 139 D CB 0.194 40.542 40.800 -0.753 0.000 0.924 139 D HN 0.718 nan 8.370 nan 0.000 0.515 140 G N -1.025 107.658 108.800 -0.195 0.000 2.494 140 G HA2 0.321 4.281 3.960 0.000 0.000 0.308 140 G HA3 0.321 4.281 3.960 0.000 0.000 0.308 140 G C -1.297 173.549 174.900 -0.089 0.000 1.263 140 G CA -0.796 44.218 45.100 -0.143 0.000 0.840 140 G HN -0.012 nan 8.290 nan 0.000 0.479 141 I N 1.238 121.767 120.570 -0.067 0.000 2.588 141 I HA 0.288 4.459 4.170 0.000 0.000 0.283 141 I C 0.297 176.391 176.117 -0.039 0.000 1.119 141 I CA 0.006 61.286 61.300 -0.033 0.000 1.419 141 I CB 0.359 38.350 38.000 -0.016 0.000 1.394 141 I HN 0.234 nan 8.210 nan 0.000 0.562 142 L N 5.264 126.483 121.223 -0.007 0.000 2.325 142 L HA 0.324 4.664 4.340 0.000 0.000 0.278 142 L C 0.267 177.163 176.870 0.044 0.000 1.023 142 L CA -1.030 53.817 54.840 0.012 0.000 0.811 142 L CB 1.514 43.590 42.059 0.028 0.000 1.249 142 L HN 0.594 nan 8.230 nan 0.000 0.431 143 D N 0.301 120.750 120.400 0.081 0.000 2.414 143 D HA -0.044 4.596 4.640 0.000 0.000 0.259 143 D C 0.593 176.938 176.300 0.075 0.000 1.269 143 D CA -0.460 53.593 54.000 0.088 0.000 1.028 143 D CB 0.420 41.295 40.800 0.126 0.000 1.093 143 D HN 0.622 nan 8.370 nan 0.000 0.545 144 D N -1.341 119.095 120.400 0.061 0.000 2.392 144 D HA -0.129 4.512 4.640 0.000 0.000 0.228 144 D C -0.065 176.266 176.300 0.051 0.000 1.003 144 D CA 0.319 54.348 54.000 0.048 0.000 0.917 144 D CB -0.215 40.606 40.800 0.036 0.000 0.890 144 D HN 0.288 nan 8.370 nan 0.000 0.532 145 D N -0.365 120.078 120.400 0.071 0.000 2.398 145 D HA 0.184 4.824 4.640 0.000 0.000 0.210 145 D C 1.589 177.948 176.300 0.098 0.000 1.094 145 D CA 0.656 54.701 54.000 0.075 0.000 0.839 145 D CB 0.741 41.583 40.800 0.071 0.000 0.963 145 D HN 0.379 nan 8.370 nan 0.000 0.506 146 G N 1.126 109.988 108.800 0.103 0.000 2.143 146 G HA2 -0.319 3.641 3.960 0.000 0.000 0.249 146 G HA3 -0.319 3.641 3.960 0.000 0.000 0.249 146 G C 0.030 175.012 174.900 0.138 0.000 0.981 146 G CA 0.037 45.196 45.100 0.099 0.000 0.665 146 G HN 0.407 nan 8.290 nan 0.000 0.528 147 Y N 1.026 121.350 120.300 0.040 0.000 2.319 147 Y HA 0.482 5.032 4.550 0.000 0.000 0.328 147 Y C 0.710 176.630 175.900 0.034 0.000 1.133 147 Y CA -0.520 57.609 58.100 0.049 0.000 1.265 147 Y CB 1.206 39.691 38.460 0.043 0.000 1.218 147 Y HN 0.152 nan 8.280 nan 0.000 0.508 148 V N 8.712 128.249 119.914 -0.628 0.000 2.381 148 V HA 0.005 4.125 4.120 0.000 0.000 0.257 148 V C 0.190 175.937 176.094 -0.579 0.000 1.057 148 V CA -0.223 61.766 62.300 -0.518 0.000 1.013 148 V CB -0.636 30.871 31.823 -0.526 0.000 1.069 148 V HN 0.610 nan 8.190 nan 0.000 0.484 149 L N 4.532 125.633 121.223 -0.205 0.000 2.455 149 L HA 0.117 4.457 4.340 0.000 0.000 0.272 149 L C 1.543 178.376 176.870 -0.062 0.000 1.174 149 L CA 0.213 55.037 54.840 -0.027 0.000 0.869 149 L CB 0.070 42.151 42.059 0.037 0.000 1.130 149 L HN 0.589 nan 8.230 nan 0.000 0.474 150 N N 1.391 120.096 118.700 0.008 0.000 2.051 150 N HA -0.169 4.571 4.740 0.000 0.000 0.192 150 N C 1.151 176.652 175.510 -0.016 0.000 1.049 150 N CA 1.631 54.674 53.050 -0.012 0.000 0.845 150 N CB 0.212 38.724 38.487 0.042 0.000 1.031 150 N HN 0.645 nan 8.380 nan 0.000 0.425 151 D N -0.605 119.799 120.400 0.006 0.000 2.194 151 D HA -0.043 4.597 4.640 0.000 0.000 0.204 151 D C 1.982 178.275 176.300 -0.012 0.000 0.964 151 D CA 0.390 54.388 54.000 -0.002 0.000 0.846 151 D CB -0.319 40.486 40.800 0.007 0.000 0.962 151 D HN 0.082 nan 8.370 nan 0.000 0.490 152 V N 0.700 120.610 119.914 -0.007 0.000 2.427 152 V HA -0.200 3.921 4.120 0.000 0.000 0.248 152 V C 2.354 178.434 176.094 -0.023 0.000 1.051 152 V CA 1.583 63.876 62.300 -0.012 0.000 1.048 152 V CB -0.325 31.498 31.823 0.000 0.000 0.666 152 V HN 0.151 nan 8.190 nan 0.000 0.456 153 S N -0.114 115.564 115.700 -0.037 0.000 2.368 153 S HA -0.115 4.355 4.470 0.000 0.000 0.225 153 S C 1.871 176.445 174.600 -0.044 0.000 1.030 153 S CA 1.541 59.711 58.200 -0.049 0.000 0.999 153 S CB -0.330 62.816 63.200 -0.090 0.000 0.844 153 S HN 0.510 nan 8.310 nan 0.000 0.459 154 I N 2.072 122.616 120.570 -0.044 0.000 2.248 154 I HA -0.258 3.912 4.170 0.000 0.000 0.248 154 I C 1.983 178.073 176.117 -0.045 0.000 1.107 154 I CA 1.216 62.492 61.300 -0.041 0.000 1.373 154 I CB -0.538 37.443 38.000 -0.032 0.000 1.055 154 I HN 0.201 nan 8.210 nan 0.000 0.418 155 D N 0.463 120.837 120.400 -0.044 0.000 2.149 155 D HA -0.145 4.495 4.640 0.000 0.000 0.198 155 D C 2.308 178.560 176.300 -0.080 0.000 0.990 155 D CA 1.276 55.240 54.000 -0.061 0.000 0.839 155 D CB -0.273 40.495 40.800 -0.055 0.000 0.948 155 D HN 0.220 nan 8.370 nan 0.000 0.460 156 V N 0.901 120.786 119.914 -0.048 0.000 2.379 156 V HA -0.158 3.962 4.120 0.000 0.000 0.245 156 V C 2.669 178.747 176.094 -0.026 0.000 1.044 156 V CA 0.852 63.142 62.300 -0.017 0.000 1.036 156 V CB -0.469 31.385 31.823 0.053 0.000 0.664 156 V HN 0.151 nan 8.190 nan 0.000 0.453 157 L N -0.274 120.927 121.223 -0.036 0.000 2.079 157 L HA -0.162 4.178 4.340 0.000 0.000 0.210 157 L C 2.491 179.312 176.870 -0.082 0.000 1.081 157 L CA 1.094 55.905 54.840 -0.049 0.000 0.752 157 L CB -0.686 41.347 42.059 -0.042 0.000 0.896 157 L HN 0.189 nan 8.230 nan 0.000 0.433 158 V N -0.186 119.678 119.914 -0.083 0.000 2.295 158 V HA -0.278 3.842 4.120 0.000 0.000 0.246 158 V C 2.630 178.647 176.094 -0.127 0.000 1.049 158 V CA 1.756 64.001 62.300 -0.092 0.000 1.024 158 V CB -0.567 31.209 31.823 -0.078 0.000 0.648 158 V HN 0.415 nan 8.190 nan 0.000 0.447 159 R N -0.313 120.083 120.500 -0.172 0.000 2.103 159 R HA -0.263 4.077 4.340 0.000 0.000 0.242 159 R C 2.409 178.608 176.300 -0.168 0.000 1.142 159 R CA 2.048 57.999 56.100 -0.248 0.000 0.960 159 R CB -0.425 29.546 30.300 -0.548 0.000 0.858 159 R HN 0.626 nan 8.270 nan 0.000 0.439 160 Q N 0.531 120.247 119.800 -0.140 0.000 2.050 160 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 160 Q C 2.125 177.806 176.000 -0.532 0.000 0.980 160 Q CA 1.670 57.308 55.803 -0.275 0.000 0.840 160 Q CB -0.117 28.475 28.738 -0.244 0.000 0.898 160 Q HN 0.372 nan 8.270 nan 0.000 0.424 161 A N 0.963 123.576 122.820 -0.345 0.000 1.908 161 A HA -0.188 4.132 4.320 0.000 0.000 0.218 161 A C 2.093 179.555 177.584 -0.204 0.000 1.181 161 A CA 1.454 53.335 52.037 -0.260 0.000 0.627 161 A CB -0.826 18.105 19.000 -0.115 0.000 0.818 161 A HN 0.473 nan 8.150 nan 0.000 0.445 162 L N 0.348 121.475 121.223 -0.160 0.000 2.046 162 L HA -0.213 4.127 4.340 0.000 0.000 0.208 162 L C 3.078 179.868 176.870 -0.133 0.000 1.077 162 L CA 1.689 56.458 54.840 -0.119 0.000 0.747 162 L CB -0.596 41.434 42.059 -0.048 0.000 0.896 162 L HN 0.643 nan 8.230 nan 0.000 0.432 163 S N -1.215 114.411 115.700 -0.124 0.000 2.383 163 S HA -0.254 4.216 4.470 0.000 0.000 0.229 163 S C 1.760 176.368 174.600 0.012 0.000 1.030 163 S CA 1.366 59.533 58.200 -0.055 0.000 1.002 163 S CB -0.819 62.367 63.200 -0.025 0.000 0.829 163 S HN 0.550 nan 8.310 nan 0.000 0.467 164 H N 1.350 120.369 119.070 -0.085 0.000 2.357 164 H HA 0.162 4.718 4.556 0.000 0.000 0.301 164 H C 2.695 177.941 175.328 -0.136 0.000 1.082 164 H CA 0.749 56.742 56.048 -0.092 0.000 1.342 164 H CB -0.274 29.439 29.762 -0.082 0.000 1.389 164 H HN 0.600 nan 8.280 nan 0.000 0.511 165 A N 1.671 124.432 122.820 -0.098 0.000 1.902 165 A HA -0.235 4.085 4.320 0.000 0.000 0.217 165 A C 2.219 179.630 177.584 -0.289 0.000 1.181 165 A CA 1.860 53.717 52.037 -0.300 0.000 0.623 165 A CB -0.464 18.131 19.000 -0.675 0.000 0.818 165 A HN 0.711 nan 8.150 nan 0.000 0.443 166 E N -0.211 119.856 120.200 -0.222 0.000 2.204 166 E HA 0.054 4.404 4.350 0.000 0.000 0.194 166 E C 1.726 178.312 176.600 -0.023 0.000 0.989 166 E CA 0.890 57.248 56.400 -0.070 0.000 0.824 166 E CB -0.336 29.362 29.700 -0.004 0.000 0.756 166 E HN 0.473 nan 8.360 nan 0.000 0.477 167 A N 1.004 123.814 122.820 -0.018 0.000 2.167 167 A HA 0.285 4.605 4.320 0.000 0.000 0.214 167 A C 1.953 179.529 177.584 -0.014 0.000 1.151 167 A CA 0.836 52.871 52.037 -0.003 0.000 0.735 167 A CB -0.400 18.607 19.000 0.012 0.000 0.802 167 A HN 0.566 nan 8.150 nan 0.000 0.467 168 G N -2.325 106.458 108.800 -0.029 0.000 2.163 168 G HA2 0.162 4.122 3.960 0.000 0.000 0.213 168 G HA3 0.162 4.122 3.960 0.000 0.000 0.213 168 G C 0.370 175.251 174.900 -0.031 0.000 0.991 168 G CA 0.087 45.173 45.100 -0.023 0.000 0.653 168 G HN 1.543 nan 8.290 nan 0.000 0.518 169 A N -0.086 122.708 122.820 -0.043 0.000 2.546 169 A HA 0.527 4.847 4.320 0.000 0.000 0.243 169 A C 1.315 178.870 177.584 -0.049 0.000 1.063 169 A CA 1.401 53.405 52.037 -0.055 0.000 0.757 169 A CB 0.244 19.205 19.000 -0.065 0.000 0.991 169 A HN 0.543 nan 8.150 nan 0.000 0.503 170 Q N 1.008 120.779 119.800 -0.048 0.000 2.311 170 Q HA 0.124 4.464 4.340 0.000 0.000 0.203 170 Q C -0.175 175.792 176.000 -0.056 0.000 0.954 170 Q CA 0.978 56.755 55.803 -0.042 0.000 0.885 170 Q CB 0.107 28.823 28.738 -0.037 0.000 0.963 170 Q HN 0.524 nan 8.270 nan 0.000 0.471 171 V N 0.845 120.714 119.914 -0.075 0.000 2.577 171 V HA 0.437 4.557 4.120 0.000 0.000 0.303 171 V C -0.732 175.319 176.094 -0.072 0.000 1.042 171 V CA -1.195 61.051 62.300 -0.090 0.000 0.872 171 V CB 1.871 33.609 31.823 -0.141 0.000 0.998 171 V HN 0.017 nan 8.190 nan 0.000 0.423 172 V N 1.570 121.460 119.914 -0.039 0.000 2.483 172 V HA 0.997 5.117 4.120 0.000 0.000 0.295 172 V C 0.168 176.269 176.094 0.011 0.000 1.035 172 V CA -0.538 61.770 62.300 0.014 0.000 0.896 172 V CB 1.545 33.404 31.823 0.059 0.000 0.986 172 V HN 1.199 nan 8.190 nan 0.000 0.447 173 A N 5.715 128.566 122.820 0.052 0.000 2.536 173 A HA 0.821 5.141 4.320 0.000 0.000 0.329 173 A C -2.833 174.880 177.584 0.214 0.000 1.321 173 A CA -1.730 50.392 52.037 0.143 0.000 0.804 173 A CB 0.801 19.898 19.000 0.160 0.000 1.126 173 A HN 0.751 nan 8.150 nan 0.000 0.480 174 P HA 0.107 nan 4.420 nan 0.000 0.275 174 P C 0.760 178.041 177.300 -0.031 0.000 1.276 174 P CA 0.260 63.389 63.100 0.048 0.000 0.782 174 P CB 1.079 32.801 31.700 0.036 0.000 0.851 175 S N 1.212 116.693 115.700 -0.365 0.000 2.554 175 S HA -0.003 4.467 4.470 0.000 0.000 0.226 175 S C 1.074 175.450 174.600 -0.373 0.000 0.980 175 S CA -0.255 57.420 58.200 -0.875 0.000 0.939 175 S CB -0.443 61.906 63.200 -1.417 0.000 0.832 175 S HN 0.404 nan 8.310 nan 0.000 0.486 176 D N 1.158 121.443 120.400 -0.191 0.000 2.234 176 D HA -0.091 4.549 4.640 0.000 0.000 0.205 176 D C 0.809 177.059 176.300 -0.083 0.000 0.962 176 D CA 0.309 54.226 54.000 -0.138 0.000 0.855 176 D CB -0.408 40.323 40.800 -0.115 0.000 0.951 176 D HN 0.257 nan 8.370 nan 0.000 0.500 177 M N -0.111 119.475 119.600 -0.023 0.000 2.576 177 M HA -0.156 4.324 4.480 0.000 0.000 0.200 177 M C -0.478 175.840 176.300 0.029 0.000 0.487 177 M CA 0.671 55.997 55.300 0.044 0.000 0.553 177 M CB -1.656 31.027 32.600 0.137 0.000 2.042 177 M HN 0.225 nan 8.290 nan 0.000 0.758 178 M N 0.175 119.758 119.600 -0.029 0.000 2.235 178 M HA 0.239 4.719 4.480 0.000 0.000 0.351 178 M C 0.652 176.954 176.300 0.002 0.000 1.178 178 M CA 0.016 55.299 55.300 -0.028 0.000 1.143 178 M CB 0.389 32.953 32.600 -0.059 0.000 1.530 178 M HN 0.045 nan 8.290 nan 0.000 0.461 179 D N 1.433 121.844 120.400 0.018 0.000 2.414 179 D HA 0.301 4.941 4.640 0.000 0.000 0.242 179 D C 1.287 177.594 176.300 0.011 0.000 1.129 179 D CA 0.884 54.896 54.000 0.021 0.000 0.885 179 D CB 0.696 41.516 40.800 0.032 0.000 1.198 179 D HN 0.920 nan 8.370 nan 0.000 0.437 180 G N 2.312 111.118 108.800 0.009 0.000 2.168 180 G HA2 -0.369 3.591 3.960 0.000 0.000 0.263 180 G HA3 -0.369 3.591 3.960 0.000 0.000 0.263 180 G C 1.333 176.231 174.900 -0.003 0.000 0.977 180 G CA 0.773 45.875 45.100 0.004 0.000 0.659 180 G HN 0.577 nan 8.290 nan 0.000 0.533 181 R N 0.580 121.077 120.500 -0.006 0.000 2.115 181 R HA 0.073 4.413 4.340 0.000 0.000 0.226 181 R C 2.203 178.497 176.300 -0.009 0.000 1.100 181 R CA 1.639 57.732 56.100 -0.012 0.000 0.980 181 R CB -0.561 29.727 30.300 -0.019 0.000 0.875 181 R HN 0.421 nan 8.270 nan 0.000 0.445 182 I N 1.822 122.389 120.570 -0.004 0.000 2.163 182 I HA -0.130 4.040 4.170 0.000 0.000 0.243 182 I C 2.566 178.679 176.117 -0.007 0.000 1.085 182 I CA 1.732 63.030 61.300 -0.004 0.000 1.347 182 I CB -1.795 36.202 38.000 -0.005 0.000 1.044 182 I HN 0.360 nan 8.210 nan 0.000 0.408 183 G N 0.434 109.231 108.800 -0.006 0.000 2.418 183 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 183 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 183 G C 1.865 176.760 174.900 -0.008 0.000 1.158 183 G CA 0.985 46.081 45.100 -0.006 0.000 0.771 183 G HN 0.498 nan 8.290 nan 0.000 0.545 184 A N 0.692 123.506 122.820 -0.010 0.000 1.902 184 A HA 0.067 4.387 4.320 0.000 0.000 0.217 184 A C 2.394 179.967 177.584 -0.018 0.000 1.181 184 A CA 1.258 53.286 52.037 -0.015 0.000 0.623 184 A CB -0.342 18.646 19.000 -0.019 0.000 0.818 184 A HN 0.368 nan 8.150 nan 0.000 0.443 185 I N -1.036 119.524 120.570 -0.017 0.000 2.252 185 I HA -0.237 3.933 4.170 0.000 0.000 0.245 185 I C 2.646 178.760 176.117 -0.007 0.000 1.102 185 I CA 1.675 62.964 61.300 -0.018 0.000 1.385 185 I CB -0.221 37.768 38.000 -0.019 0.000 1.064 185 I HN 0.343 nan 8.210 nan 0.000 0.414 186 R N 1.433 121.930 120.500 -0.004 0.000 2.083 186 R HA -0.253 4.087 4.340 0.000 0.000 0.237 186 R C 2.183 178.484 176.300 0.002 0.000 1.137 186 R CA 2.099 58.200 56.100 0.001 0.000 0.951 186 R CB -0.500 29.799 30.300 -0.002 0.000 0.851 186 R HN 0.414 nan 8.270 nan 0.000 0.434 187 E N -0.472 119.726 120.200 -0.004 0.000 2.086 187 E HA -0.282 4.068 4.350 0.000 0.000 0.200 187 E C 1.725 178.322 176.600 -0.006 0.000 1.012 187 E CA 1.740 58.136 56.400 -0.007 0.000 0.812 187 E CB -0.283 29.411 29.700 -0.010 0.000 0.743 187 E HN 0.493 nan 8.360 nan 0.000 0.453 188 A N 0.880 123.697 122.820 -0.005 0.000 1.873 188 A HA -0.108 4.212 4.320 0.000 0.000 0.215 188 A C 2.276 179.878 177.584 0.030 0.000 1.186 188 A CA 1.229 53.266 52.037 -0.001 0.000 0.616 188 A CB -0.707 18.286 19.000 -0.012 0.000 0.823 188 A HN 0.325 nan 8.150 nan 0.000 0.442 189 L N -0.462 120.793 121.223 0.053 0.000 2.012 189 L HA -0.218 4.122 4.340 0.000 0.000 0.210 189 L C 2.744 179.650 176.870 0.061 0.000 1.073 189 L CA 1.508 56.420 54.840 0.120 0.000 0.748 189 L CB -0.632 41.481 42.059 0.091 0.000 0.891 189 L HN 0.375 nan 8.230 nan 0.000 0.431 190 E N 0.185 120.397 120.200 0.021 0.000 2.058 190 E HA -0.201 4.149 4.350 0.000 0.000 0.194 190 E C 2.358 178.936 176.600 -0.037 0.000 0.997 190 E CA 1.825 58.221 56.400 -0.007 0.000 0.801 190 E CB -0.312 29.385 29.700 -0.006 0.000 0.746 190 E HN 0.578 nan 8.360 nan 0.000 0.450 191 S N 0.527 116.206 115.700 -0.033 0.000 2.447 191 S HA 0.037 4.507 4.470 0.000 0.000 0.233 191 S C 1.966 176.518 174.600 -0.080 0.000 1.006 191 S CA 0.871 59.043 58.200 -0.047 0.000 0.957 191 S CB 0.029 63.209 63.200 -0.034 0.000 0.773 191 S HN 0.244 nan 8.310 nan 0.000 0.507 192 A N 0.666 123.420 122.820 -0.110 0.000 2.275 192 A HA 0.598 4.918 4.320 0.000 0.000 0.212 192 A C 1.708 179.038 177.584 -0.422 0.000 1.201 192 A CA 0.421 52.322 52.037 -0.226 0.000 0.843 192 A CB -0.929 17.968 19.000 -0.172 0.000 0.873 192 A HN 1.445 nan 8.150 nan 0.000 0.492 193 G N -0.844 107.786 108.800 -0.282 0.000 2.143 193 G HA2 -0.227 3.733 3.960 0.000 0.000 0.249 193 G HA3 -0.227 3.733 3.960 0.000 0.000 0.249 193 G C 0.123 174.884 174.900 -0.231 0.000 0.981 193 G CA 0.287 45.245 45.100 -0.238 0.000 0.665 193 G HN 0.664 nan 8.290 nan 0.000 0.528 194 H N 1.196 120.258 119.070 -0.013 0.000 2.768 194 H HA 0.285 4.841 4.556 0.000 0.000 0.228 194 H C 1.908 177.229 175.328 -0.011 0.000 1.812 194 H CA 0.649 56.690 56.048 -0.011 0.000 1.273 194 H CB -0.300 29.454 29.762 -0.012 0.000 1.631 194 H HN 0.264 nan 8.280 nan 0.000 0.526 195 T N 0.547 115.133 114.554 0.054 0.000 2.721 195 T HA -0.158 4.192 4.350 0.000 0.000 0.268 195 T C 1.634 176.355 174.700 0.034 0.000 1.038 195 T CA 1.331 63.448 62.100 0.029 0.000 1.145 195 T CB 0.145 69.018 68.868 0.009 0.000 0.858 195 T HN 0.523 nan 8.240 nan 0.000 0.459 196 N N 0.665 119.389 118.700 0.041 0.000 2.230 196 N HA 0.137 4.877 4.740 0.000 0.000 0.202 196 N C -0.317 175.204 175.510 0.018 0.000 1.119 196 N CA 0.014 53.079 53.050 0.025 0.000 0.851 196 N CB 0.527 39.026 38.487 0.020 0.000 0.990 196 N HN 0.212 nan 8.380 nan 0.000 0.497 197 V N 2.576 122.508 119.914 0.030 0.000 2.450 197 V HA 0.037 4.157 4.120 0.000 0.000 0.281 197 V C 0.736 176.825 176.094 -0.009 0.000 1.019 197 V CA -0.135 62.168 62.300 0.004 0.000 1.062 197 V CB 0.061 31.884 31.823 -0.000 0.000 0.979 197 V HN 0.043 nan 8.190 nan 0.000 0.477 198 R N 3.536 124.018 120.500 -0.030 0.000 2.594 198 R HA 0.434 4.774 4.340 0.000 0.000 0.272 198 R C -0.628 175.641 176.300 -0.051 0.000 1.074 198 R CA -0.104 55.969 56.100 -0.046 0.000 1.105 198 R CB 0.855 31.110 30.300 -0.074 0.000 1.008 198 R HN 0.510 nan 8.270 nan 0.000 0.472 199 V N 4.304 124.189 119.914 -0.049 0.000 2.378 199 V HA 0.306 4.426 4.120 0.000 0.000 0.288 199 V C -0.212 175.840 176.094 -0.071 0.000 1.016 199 V CA -0.547 61.728 62.300 -0.043 0.000 0.840 199 V CB 1.391 33.202 31.823 -0.020 0.000 0.994 199 V HN 0.706 nan 8.190 nan 0.000 0.431 200 M N 5.583 125.128 119.600 -0.093 0.000 2.152 200 M HA 0.641 5.121 4.480 0.000 0.000 0.354 200 M C 0.246 176.514 176.300 -0.054 0.000 1.173 200 M CA -0.432 54.776 55.300 -0.153 0.000 1.110 200 M CB 0.605 33.030 32.600 -0.291 0.000 1.366 200 M HN 0.716 nan 8.290 nan 0.000 0.415 201 A N 4.343 127.147 122.820 -0.027 0.000 2.450 201 A HA 0.264 4.584 4.320 0.000 0.000 0.255 201 A C -1.224 176.402 177.584 0.070 0.000 1.096 201 A CA -0.110 51.957 52.037 0.049 0.000 0.778 201 A CB -0.041 18.968 19.000 0.015 0.000 1.031 201 A HN 0.784 nan 8.150 nan 0.000 0.494 202 Y N 2.938 123.234 120.300 -0.007 0.000 2.613 202 Y HA 0.173 4.723 4.550 0.000 0.000 0.354 202 Y C 1.505 177.400 175.900 -0.009 0.000 1.063 202 Y CA 0.278 58.385 58.100 0.011 0.000 1.384 202 Y CB 0.657 39.126 38.460 0.015 0.000 1.199 202 Y HN 0.733 nan 8.280 nan 0.000 0.517 203 S N 1.477 117.228 115.700 0.085 0.000 2.371 203 S HA 0.280 4.750 4.470 0.000 0.000 0.219 203 S C 1.004 175.605 174.600 0.000 0.000 1.040 203 S CA 0.559 58.776 58.200 0.027 0.000 0.958 203 S CB 0.101 63.292 63.200 -0.014 0.000 0.860 203 S HN 0.613 nan 8.310 nan 0.000 0.487 207 A N 2.157 125.045 122.820 0.114 0.000 2.655 207 A HA 0.505 4.825 4.320 0.000 0.000 0.297 207 A C 0.049 177.641 177.584 0.012 0.000 1.461 207 A CA 0.478 52.544 52.037 0.048 0.000 1.146 207 A CB -0.308 18.682 19.000 -0.017 0.000 1.108 207 A HN 0.460 nan 8.150 nan 0.000 0.550 208 S N 1.388 116.993 115.700 -0.158 0.000 2.536 208 S HA 0.598 5.069 4.470 0.000 0.000 0.298 208 S C 1.076 175.468 174.600 -0.346 0.000 1.083 208 S CA 0.039 58.070 58.200 -0.281 0.000 0.995 208 S CB 1.560 64.463 63.200 -0.494 0.000 1.058 208 S HN 1.203 nan 8.310 nan 0.000 0.488 209 A N 2.986 125.665 122.820 -0.235 0.000 2.119 209 A HA 0.086 4.406 4.320 0.000 0.000 0.217 209 A C 1.062 178.479 177.584 -0.278 0.000 1.153 209 A CA 1.026 52.910 52.037 -0.254 0.000 0.692 209 A CB -0.769 18.050 19.000 -0.301 0.000 0.799 209 A HN 0.892 nan 8.150 nan 0.000 0.458 210 Y N -1.669 118.501 120.300 -0.217 0.000 2.616 210 Y HA -0.119 4.431 4.550 0.000 0.000 0.296 210 Y C 1.235 177.138 175.900 0.006 0.000 1.154 210 Y CA 0.751 58.798 58.100 -0.088 0.000 1.325 210 Y CB -0.360 38.090 38.460 -0.016 0.000 1.007 210 Y HN 0.472 nan 8.280 nan 0.000 0.542 211 Y N -1.455 118.926 120.300 0.135 0.000 2.490 211 Y HA 0.196 4.746 4.550 0.000 0.000 0.281 211 Y C 2.226 178.187 175.900 0.101 0.000 1.174 211 Y CA -0.435 57.707 58.100 0.069 0.000 1.295 211 Y CB -1.076 37.373 38.460 -0.017 0.000 1.062 211 Y HN 0.077 nan 8.280 nan 0.000 0.522 212 G N 2.141 111.048 108.800 0.178 0.000 2.681 212 G HA2 -0.294 3.667 3.960 0.000 0.000 0.220 212 G HA3 -0.294 3.667 3.960 0.000 0.000 0.220 212 G C -0.456 174.507 174.900 0.105 0.000 1.210 212 G CA 1.174 46.341 45.100 0.112 0.000 0.783 212 G HN 0.296 nan 8.290 nan 0.000 0.609 213 P HA -0.035 nan 4.420 nan 0.000 0.220 213 P C 1.501 178.789 177.300 -0.020 0.000 1.148 213 P CA 0.432 63.548 63.100 0.028 0.000 0.803 213 P CB -0.125 31.596 31.700 0.036 0.000 0.782 214 F N 1.174 121.076 119.950 -0.080 0.000 2.120 214 F HA -0.262 4.265 4.527 0.000 0.000 0.300 214 F C 1.966 177.668 175.800 -0.163 0.000 1.095 214 F CA 1.586 59.510 58.000 -0.126 0.000 1.249 214 F CB -0.160 38.809 39.000 -0.051 0.000 0.995 214 F HN -0.265 nan 8.300 nan 0.000 0.480 215 R N 0.480 120.993 120.500 0.022 0.000 2.091 215 R HA -0.177 4.163 4.340 0.000 0.000 0.238 215 R C 1.917 178.103 176.300 -0.190 0.000 1.136 215 R CA 1.663 57.727 56.100 -0.060 0.000 0.959 215 R CB -1.405 28.911 30.300 0.026 0.000 0.856 215 R HN 0.357 nan 8.270 nan 0.000 0.437 216 D N -0.235 120.051 120.400 -0.190 0.000 2.178 216 D HA -0.002 4.638 4.640 0.000 0.000 0.202 216 D C 1.582 177.670 176.300 -0.354 0.000 0.974 216 D CA 1.205 55.077 54.000 -0.213 0.000 0.841 216 D CB 0.038 40.744 40.800 -0.157 0.000 0.953 216 D HN 0.225 nan 8.370 nan 0.000 0.478 217 A N -0.038 122.438 122.820 -0.574 0.000 1.855 217 A HA -0.073 4.248 4.320 0.000 0.000 0.215 217 A C 2.242 179.349 177.584 -0.795 0.000 1.191 217 A CA 1.882 53.355 52.037 -0.940 0.000 0.613 217 A CB -0.745 17.155 19.000 -1.834 0.000 0.829 217 A HN 0.304 nan 8.150 nan 0.000 0.442 218 V N -3.618 115.849 119.914 -0.745 0.000 3.649 218 V HA 0.513 4.633 4.120 0.000 0.000 0.275 218 V C 1.214 177.139 176.094 -0.282 0.000 1.281 218 V CA 0.565 62.581 62.300 -0.473 0.000 1.143 218 V CB -0.872 30.656 31.823 -0.492 0.000 0.892 218 V HN 1.623 nan 8.190 nan 0.000 0.441 219 G N 1.313 109.958 108.800 -0.258 0.000 2.225 219 G HA2 -0.201 3.759 3.960 0.000 0.000 0.264 219 G HA3 -0.201 3.759 3.960 0.000 0.000 0.264 219 G C 0.082 174.916 174.900 -0.110 0.000 1.060 219 G CA 0.615 45.619 45.100 -0.159 0.000 0.833 219 G HN 1.385 nan 8.290 nan 0.000 0.498 229 K N 1.272 121.581 120.400 -0.152 0.000 2.211 229 K HA -0.059 4.261 4.320 0.000 0.000 0.204 229 K C 1.249 177.482 176.600 -0.613 0.000 1.047 229 K CA 1.456 57.431 56.287 -0.521 0.000 0.935 229 K CB 0.011 32.384 32.500 -0.211 0.000 0.728 229 K HN 0.337 nan 8.250 nan 0.000 0.452 230 A N 2.123 124.782 122.820 -0.268 0.000 2.119 230 A HA -0.083 4.237 4.320 0.000 0.000 0.217 230 A C 2.171 179.685 177.584 -0.117 0.000 1.153 230 A CA 1.536 53.480 52.037 -0.155 0.000 0.692 230 A CB -0.771 18.198 19.000 -0.052 0.000 0.799 230 A HN 0.596 nan 8.150 nan 0.000 0.458 231 T N -3.911 110.579 114.554 -0.107 0.000 3.129 231 T HA 0.122 4.472 4.350 0.000 0.000 0.251 231 T C 1.118 175.916 174.700 0.163 0.000 1.117 231 T CA 1.041 63.201 62.100 0.101 0.000 1.034 231 T CB -0.409 68.637 68.868 0.297 0.000 0.968 231 T HN 0.753 nan 8.240 nan 0.000 0.526 232 Y N -0.845 119.463 120.300 0.013 0.000 2.728 232 Y HA 0.512 5.062 4.550 0.000 0.000 0.267 232 Y C 0.787 176.675 175.900 -0.020 0.000 1.169 232 Y CA -1.147 56.945 58.100 -0.014 0.000 1.168 232 Y CB 0.031 38.458 38.460 -0.056 0.000 1.370 232 Y HN 0.064 nan 8.280 nan 0.000 0.482 233 Q N 1.930 121.535 119.800 -0.325 0.000 2.394 233 Q HA 0.357 4.697 4.340 0.000 0.000 0.248 233 Q C -0.558 175.356 176.000 -0.142 0.000 0.992 233 Q CA -0.251 55.453 55.803 -0.165 0.000 0.888 233 Q CB 1.160 29.802 28.738 -0.158 0.000 1.257 233 Q HN 0.292 nan 8.270 nan 0.000 0.462 234 M N 1.403 120.893 119.600 -0.183 0.000 2.242 234 M HA 0.044 4.525 4.480 0.000 0.000 0.344 234 M C -0.022 176.289 176.300 0.018 0.000 1.140 234 M CA -0.359 54.826 55.300 -0.193 0.000 1.160 234 M CB 0.428 32.683 32.600 -0.574 0.000 1.491 234 M HN 0.511 nan 8.290 nan 0.000 0.459 235 D N 3.566 124.022 120.400 0.094 0.000 2.401 235 D HA 0.082 4.722 4.640 0.000 0.000 0.254 235 D C -1.807 174.721 176.300 0.380 0.000 1.192 235 D CA -1.685 52.422 54.000 0.178 0.000 0.885 235 D CB 1.114 41.987 40.800 0.123 0.000 1.147 235 D HN 0.231 nan 8.370 nan 0.000 0.478 236 P HA -0.157 nan 4.420 nan 0.000 0.218 236 P C 0.781 178.226 177.300 0.241 0.000 1.146 236 P CA 1.493 64.809 63.100 0.360 0.000 0.820 236 P CB 0.157 32.009 31.700 0.252 0.000 0.778 237 A N -1.855 121.080 122.820 0.193 0.000 2.172 237 A HA -0.075 4.245 4.320 0.000 0.000 0.216 237 A C 0.791 178.474 177.584 0.166 0.000 1.154 237 A CA 0.911 53.029 52.037 0.135 0.000 0.701 237 A CB -0.760 18.299 19.000 0.099 0.000 0.789 237 A HN 0.189 nan 8.150 nan 0.000 0.465 238 N N -0.870 117.987 118.700 0.263 0.000 2.424 238 N HA 0.373 5.113 4.740 0.000 0.000 0.271 238 N C 0.402 176.102 175.510 0.317 0.000 0.985 238 N CA 0.181 53.380 53.050 0.250 0.000 0.921 238 N CB 1.712 40.328 38.487 0.214 0.000 1.149 238 N HN 0.120 nan 8.380 nan 0.000 0.492 239 S N 1.470 117.306 115.700 0.226 0.000 2.620 239 S HA 0.027 4.497 4.470 0.000 0.000 0.234 239 S C 0.837 175.552 174.600 0.192 0.000 1.064 239 S CA 0.298 58.631 58.200 0.222 0.000 0.920 239 S CB 0.015 63.306 63.200 0.151 0.000 0.826 239 S HN 0.397 nan 8.310 nan 0.000 0.557 240 D N 1.851 122.347 120.400 0.161 0.000 2.133 240 D HA -0.151 4.489 4.640 0.000 0.000 0.195 240 D C 1.792 178.230 176.300 0.231 0.000 0.997 240 D CA 1.277 55.371 54.000 0.157 0.000 0.840 240 D CB -0.456 40.443 40.800 0.165 0.000 0.947 240 D HN 0.632 nan 8.370 nan 0.000 0.452 241 E N 0.182 120.537 120.200 0.258 0.000 2.160 241 E HA -0.180 4.170 4.350 0.000 0.000 0.195 241 E C 1.915 178.648 176.600 0.222 0.000 0.991 241 E CA 0.935 57.505 56.400 0.285 0.000 0.810 241 E CB 0.019 29.816 29.700 0.162 0.000 0.742 241 E HN 0.215 nan 8.360 nan 0.000 0.466 242 A N 0.751 123.682 122.820 0.184 0.000 1.933 242 A HA -0.142 4.178 4.320 0.000 0.000 0.218 242 A C 2.119 179.797 177.584 0.157 0.000 1.175 242 A CA 0.939 53.064 52.037 0.147 0.000 0.628 242 A CB -0.498 18.633 19.000 0.217 0.000 0.814 242 A HN 0.283 nan 8.150 nan 0.000 0.444 243 L N -1.626 119.701 121.223 0.173 0.000 2.093 243 L HA -0.199 4.142 4.340 0.000 0.000 0.208 243 L C 2.506 179.470 176.870 0.157 0.000 1.085 243 L CA 1.607 56.587 54.840 0.234 0.000 0.755 243 L CB -0.782 41.338 42.059 0.102 0.000 0.904 243 L HN 0.493 nan 8.230 nan 0.000 0.435 244 H N -0.595 118.571 119.070 0.160 0.000 2.353 244 H HA -0.126 4.430 4.556 0.000 0.000 0.300 244 H C 2.322 177.675 175.328 0.041 0.000 1.090 244 H CA 1.209 57.320 56.048 0.105 0.000 1.327 244 H CB 0.169 29.977 29.762 0.077 0.000 1.383 244 H HN 0.198 nan 8.280 nan 0.000 0.508 245 E N 0.381 120.664 120.200 0.139 0.000 2.058 245 E HA -0.136 4.214 4.350 0.000 0.000 0.194 245 E C 2.512 179.085 176.600 -0.045 0.000 0.997 245 E CA 0.979 57.403 56.400 0.039 0.000 0.801 245 E CB -0.352 29.357 29.700 0.015 0.000 0.746 245 E HN 0.269 nan 8.360 nan 0.000 0.450 246 V N 1.548 121.394 119.914 -0.112 0.000 2.358 246 V HA -0.240 3.881 4.120 0.000 0.000 0.246 246 V C 2.469 178.235 176.094 -0.547 0.000 1.047 246 V CA 1.714 63.807 62.300 -0.345 0.000 1.035 246 V CB -0.867 30.672 31.823 -0.472 0.000 0.658 246 V HN 0.246 nan 8.190 nan 0.000 0.452 247 A N 0.110 122.635 122.820 -0.493 0.000 1.908 247 A HA -0.173 4.147 4.320 0.000 0.000 0.218 247 A C 2.435 179.951 177.584 -0.114 0.000 1.181 247 A CA 2.284 54.153 52.037 -0.280 0.000 0.627 247 A CB -0.824 18.247 19.000 0.119 0.000 0.818 247 A HN 0.577 nan 8.150 nan 0.000 0.445 248 A N 0.005 122.794 122.820 -0.052 0.000 1.877 248 A HA -0.183 4.137 4.320 0.000 0.000 0.216 248 A C 1.767 179.324 177.584 -0.045 0.000 1.186 248 A CA 1.931 53.958 52.037 -0.018 0.000 0.620 248 A CB -0.619 18.389 19.000 0.013 0.000 0.822 248 A HN 0.461 nan 8.150 nan 0.000 0.443 249 D N 0.003 120.357 120.400 -0.077 0.000 2.144 249 D HA -0.086 4.554 4.640 0.000 0.000 0.200 249 D C 1.932 178.186 176.300 -0.076 0.000 0.978 249 D CA 0.864 54.824 54.000 -0.067 0.000 0.833 249 D CB -0.335 40.426 40.800 -0.065 0.000 0.961 249 D HN 0.453 nan 8.370 nan 0.000 0.470 250 L N 0.664 121.811 121.223 -0.127 0.000 2.017 250 L HA -0.139 4.202 4.340 0.000 0.000 0.208 250 L C 2.528 179.374 176.870 -0.040 0.000 1.073 250 L CA 1.171 55.954 54.840 -0.095 0.000 0.745 250 L CB -0.456 41.515 42.059 -0.146 0.000 0.894 250 L HN -0.019 nan 8.230 nan 0.000 0.432 251 A N -0.139 122.662 122.820 -0.031 0.000 1.940 251 A HA -0.236 4.085 4.320 0.000 0.000 0.219 251 A C 2.081 179.663 177.584 -0.004 0.000 1.176 251 A CA 1.784 53.819 52.037 -0.002 0.000 0.631 251 A CB -0.451 18.555 19.000 0.010 0.000 0.814 251 A HN 0.485 nan 8.150 nan 0.000 0.446 252 E N -1.984 118.209 120.200 -0.012 0.000 2.482 252 E HA 0.243 4.593 4.350 0.000 0.000 0.196 252 E C 1.062 177.657 176.600 -0.009 0.000 1.047 252 E CA 0.338 56.733 56.400 -0.008 0.000 0.869 252 E CB -0.026 29.669 29.700 -0.009 0.000 0.836 252 E HN 0.766 nan 8.360 nan 0.000 0.520 253 G N 0.664 109.457 108.800 -0.012 0.000 2.175 253 G HA2 -0.205 3.755 3.960 0.000 0.000 0.182 253 G HA3 -0.205 3.755 3.960 0.000 0.000 0.182 253 G C 0.309 175.201 174.900 -0.013 0.000 1.003 253 G CA -0.254 44.841 45.100 -0.008 0.000 0.666 253 G HN 0.401 nan 8.290 nan 0.000 0.506 254 A N 0.462 123.269 122.820 -0.021 0.000 2.540 254 A HA 0.478 4.798 4.320 0.000 0.000 0.239 254 A C 1.199 178.771 177.584 -0.021 0.000 1.061 254 A CA 1.017 53.038 52.037 -0.026 0.000 0.758 254 A CB 0.260 19.239 19.000 -0.035 0.000 0.991 254 A HN 0.253 nan 8.150 nan 0.000 0.502 255 D N 1.276 121.661 120.400 -0.025 0.000 2.289 255 D HA 0.095 4.736 4.640 0.000 0.000 0.207 255 D C 0.093 176.392 176.300 -0.002 0.000 0.966 255 D CA 1.310 55.301 54.000 -0.015 0.000 0.868 255 D CB 0.125 40.908 40.800 -0.028 0.000 0.943 255 D HN 0.639 nan 8.370 nan 0.000 0.514 256 M N 0.029 119.610 119.600 -0.031 0.000 2.484 256 M HA 0.285 4.765 4.480 0.000 0.000 0.289 256 M C -0.933 175.365 176.300 -0.003 0.000 1.206 256 M CA -0.920 54.383 55.300 0.005 0.000 0.892 256 M CB 3.676 36.140 32.600 -0.226 0.000 1.712 256 M HN -0.288 nan 8.290 nan 0.000 0.462 257 V N -0.415 119.546 119.914 0.079 0.000 2.823 257 V HA 0.834 4.955 4.120 0.000 0.000 0.312 257 V C -1.023 175.116 176.094 0.075 0.000 1.072 257 V CA -0.663 61.653 62.300 0.027 0.000 0.937 257 V CB 2.174 33.983 31.823 -0.022 0.000 1.013 257 V HN 1.023 nan 8.190 nan 0.000 0.430 258 M N 3.325 122.931 119.600 0.009 0.000 2.457 258 M HA 0.737 5.217 4.480 0.000 0.000 0.300 258 M C -1.794 174.522 176.300 0.026 0.000 1.141 258 M CA -0.654 54.643 55.300 -0.005 0.000 0.901 258 M CB 2.364 34.842 32.600 -0.204 0.000 1.687 258 M HN 0.683 nan 8.290 nan 0.000 0.449 259 V N 3.951 123.905 119.914 0.066 0.000 2.472 259 V HA 0.597 4.717 4.120 0.000 0.000 0.290 259 V C -0.561 175.618 176.094 0.141 0.000 1.037 259 V CA -0.557 61.820 62.300 0.129 0.000 0.908 259 V CB 1.680 33.612 31.823 0.181 0.000 0.985 259 V HN 0.816 nan 8.190 nan 0.000 0.454 260 K N 5.862 126.369 120.400 0.178 0.000 2.550 260 K HA 0.527 4.847 4.320 0.000 0.000 0.252 260 K C -2.958 173.764 176.600 0.203 0.000 0.943 260 K CA -1.488 54.928 56.287 0.214 0.000 0.806 260 K CB 2.998 35.643 32.500 0.242 0.000 1.289 260 K HN 0.339 nan 8.250 nan 0.000 0.435 261 P HA 0.114 nan 4.420 nan 0.000 0.291 261 P C -0.065 177.424 177.300 0.315 0.000 1.287 261 P CA -0.085 63.178 63.100 0.271 0.000 0.767 261 P CB 0.536 32.384 31.700 0.245 0.000 1.290 262 G N -1.496 107.498 108.800 0.323 0.000 2.534 262 G HA2 -0.006 3.954 3.960 0.000 0.000 0.220 262 G HA3 -0.006 3.954 3.960 0.000 0.000 0.220 262 G C 1.354 176.563 174.900 0.516 0.000 1.699 262 G CA 0.297 45.649 45.100 0.420 0.000 0.769 262 G HN 0.421 nan 8.290 nan 0.000 0.632 263 M N 1.296 121.151 119.600 0.424 0.000 2.082 263 M HA -0.044 4.437 4.480 0.000 0.000 0.258 263 M C -0.614 175.645 176.300 -0.068 0.000 1.069 263 M CA 1.740 57.082 55.300 0.069 0.000 1.102 263 M CB -0.714 31.876 32.600 -0.017 0.000 1.336 263 M HN 0.093 nan 8.290 nan 0.000 0.404 264 P HA -0.105 nan 4.420 nan 0.000 0.236 264 P C -0.412 176.399 177.300 -0.814 0.000 1.172 264 P CA 1.312 64.128 63.100 -0.474 0.000 0.759 264 P CB -0.220 31.117 31.700 -0.605 0.000 0.843 265 Y N -2.538 117.721 120.300 -0.069 0.000 2.742 265 Y HA 0.272 4.822 4.550 0.000 0.000 0.248 265 Y C 1.547 177.464 175.900 0.029 0.000 1.132 265 Y CA -0.307 57.753 58.100 -0.067 0.000 1.142 265 Y CB -0.422 37.983 38.460 -0.093 0.000 1.222 265 Y HN -0.212 nan 8.280 nan 0.000 0.575 266 L N 0.552 121.822 121.223 0.079 0.000 2.131 266 L HA -0.227 4.114 4.340 0.000 0.000 0.210 266 L C 2.184 179.095 176.870 0.069 0.000 1.092 266 L CA 1.703 56.600 54.840 0.094 0.000 0.759 266 L CB -0.232 41.831 42.059 0.007 0.000 0.903 266 L HN 0.423 nan 8.230 nan 0.000 0.435 267 D N 0.562 120.980 120.400 0.030 0.000 2.149 267 D HA -0.233 4.407 4.640 0.000 0.000 0.198 267 D C 2.010 178.362 176.300 0.087 0.000 0.990 267 D CA 1.315 55.337 54.000 0.036 0.000 0.839 267 D CB -0.245 40.560 40.800 0.007 0.000 0.948 267 D HN 0.250 nan 8.370 nan 0.000 0.460 268 I N 1.129 121.785 120.570 0.144 0.000 2.252 268 I HA -0.176 3.994 4.170 0.000 0.000 0.245 268 I C 2.827 179.053 176.117 0.181 0.000 1.102 268 I CA 0.414 61.836 61.300 0.204 0.000 1.385 268 I CB -1.147 37.044 38.000 0.318 0.000 1.064 268 I HN -0.024 nan 8.210 nan 0.000 0.414 269 V N 1.326 121.345 119.914 0.175 0.000 2.287 269 V HA -0.307 3.813 4.120 0.000 0.000 0.248 269 V C 2.801 178.960 176.094 0.107 0.000 1.053 269 V CA 2.168 64.554 62.300 0.144 0.000 1.027 269 V CB -0.870 31.048 31.823 0.159 0.000 0.646 269 V HN 0.336 nan 8.190 nan 0.000 0.447 270 R N 0.522 121.074 120.500 0.087 0.000 2.080 270 R HA -0.145 4.196 4.340 0.000 0.000 0.236 270 R C 2.406 178.739 176.300 0.055 0.000 1.137 270 R CA 1.822 57.954 56.100 0.054 0.000 0.943 270 R CB -0.490 29.829 30.300 0.030 0.000 0.846 270 R HN 0.442 nan 8.270 nan 0.000 0.431 271 R N -0.498 120.043 120.500 0.069 0.000 2.081 271 R HA -0.071 4.269 4.340 0.000 0.000 0.235 271 R C 2.281 178.633 176.300 0.085 0.000 1.131 271 R CA 1.617 57.753 56.100 0.060 0.000 0.960 271 R CB -0.535 29.811 30.300 0.077 0.000 0.856 271 R HN 0.113 nan 8.270 nan 0.000 0.436 272 V N 1.711 121.721 119.914 0.159 0.000 2.295 272 V HA -0.280 3.841 4.120 0.000 0.000 0.246 272 V C 2.359 178.596 176.094 0.237 0.000 1.049 272 V CA 1.949 64.413 62.300 0.273 0.000 1.024 272 V CB -0.454 31.513 31.823 0.240 0.000 0.648 272 V HN 0.215 nan 8.190 nan 0.000 0.447 273 K N 0.798 121.278 120.400 0.133 0.000 2.032 273 K HA -0.206 4.114 4.320 0.000 0.000 0.209 273 K C 1.734 178.367 176.600 0.055 0.000 1.048 273 K CA 2.085 58.426 56.287 0.090 0.000 0.927 273 K CB -0.823 31.704 32.500 0.046 0.000 0.712 273 K HN 0.441 nan 8.250 nan 0.000 0.441 274 D N 0.158 120.572 120.400 0.022 0.000 2.104 274 D HA -0.163 4.477 4.640 0.000 0.000 0.194 274 D C 1.881 178.131 176.300 -0.083 0.000 0.994 274 D CA 1.446 55.433 54.000 -0.021 0.000 0.830 274 D CB -0.218 40.566 40.800 -0.026 0.000 0.959 274 D HN 0.402 nan 8.370 nan 0.000 0.452 275 E N -0.427 119.674 120.200 -0.164 0.000 2.028 275 E HA -0.083 4.267 4.350 0.000 0.000 0.190 275 E C 1.650 177.941 176.600 -0.516 0.000 0.984 275 E CA 1.081 57.214 56.400 -0.446 0.000 0.800 275 E CB -0.276 28.948 29.700 -0.794 0.000 0.758 275 E HN 0.271 nan 8.360 nan 0.000 0.448 276 F N 0.220 120.176 119.950 0.010 0.000 2.656 276 F HA 0.349 4.876 4.527 0.000 0.000 0.291 276 F C 0.532 176.340 175.800 0.014 0.000 1.122 276 F CA 0.171 58.178 58.000 0.012 0.000 1.427 276 F CB 0.130 39.141 39.000 0.018 0.000 1.125 276 F HN -0.185 nan 8.300 nan 0.000 0.583 277 R N 0.224 120.811 120.500 0.146 0.000 3.322 277 R HA -0.166 4.174 4.340 0.000 0.000 0.253 277 R C -0.149 176.211 176.300 0.100 0.000 0.987 277 R CA 0.490 56.644 56.100 0.089 0.000 0.666 277 R CB -2.347 27.981 30.300 0.046 0.000 1.072 277 R HN 0.283 nan 8.270 nan 0.000 0.447 278 A N 0.585 123.482 122.820 0.130 0.000 2.313 278 A HA 0.743 5.063 4.320 0.000 0.000 0.323 278 A C -2.403 175.233 177.584 0.086 0.000 1.133 278 A CA -1.849 50.251 52.037 0.106 0.000 0.847 278 A CB 1.031 20.098 19.000 0.112 0.000 1.308 278 A HN -0.090 nan 8.150 nan 0.000 0.475 279 P HA 0.224 nan 4.420 nan 0.000 0.265 279 P C -0.715 176.688 177.300 0.173 0.000 1.222 279 P CA 0.702 63.882 63.100 0.133 0.000 0.767 279 P CB 0.527 32.382 31.700 0.259 0.000 0.801 280 T N 4.614 119.132 114.554 -0.059 0.000 2.792 280 T HA 0.562 4.912 4.350 0.000 0.000 0.280 280 T C -0.452 174.061 174.700 -0.313 0.000 0.990 280 T CA -0.120 61.963 62.100 -0.028 0.000 0.960 280 T CB 0.277 69.137 68.868 -0.013 0.000 0.939 280 T HN 0.023 nan 8.240 nan 0.000 0.439 281 F N 1.565 121.470 119.950 -0.074 0.000 2.556 281 F HA 0.816 5.343 4.527 0.000 0.000 0.327 281 F C 0.070 175.785 175.800 -0.141 0.000 1.059 281 F CA -1.064 56.857 58.000 -0.131 0.000 0.953 281 F CB 1.735 40.628 39.000 -0.178 0.000 1.227 281 F HN 0.275 nan 8.300 nan 0.000 0.478 282 V N 1.802 121.674 119.914 -0.070 0.000 2.932 282 V HA 0.462 4.583 4.120 0.000 0.000 0.307 282 V C -2.139 173.821 176.094 -0.223 0.000 1.147 282 V CA -0.678 61.536 62.300 -0.144 0.000 0.951 282 V CB 2.123 33.810 31.823 -0.226 0.000 1.031 282 V HN 0.576 nan 8.190 nan 0.000 0.426 283 Y N 4.629 124.802 120.300 -0.213 0.000 2.369 283 Y HA 0.463 5.014 4.550 0.000 0.000 0.337 283 Y C 0.317 176.146 175.900 -0.118 0.000 0.961 283 Y CA -0.367 57.631 58.100 -0.171 0.000 1.186 283 Y CB 1.484 39.904 38.460 -0.066 0.000 1.139 283 Y HN 0.728 nan 8.280 nan 0.000 0.494 284 Q N 6.510 126.382 119.800 0.120 0.000 2.381 284 Q HA 0.379 4.719 4.340 0.000 0.000 0.243 284 Q C -0.368 175.935 176.000 0.504 0.000 1.154 284 Q CA -0.484 55.499 55.803 0.301 0.000 0.899 284 Q CB 0.231 29.155 28.738 0.309 0.000 1.396 284 Q HN 0.670 nan 8.270 nan 0.000 0.485 285 V N 1.169 121.347 119.914 0.439 0.000 3.385 285 V HA 0.167 4.287 4.120 0.000 0.000 0.301 285 V C 1.471 177.871 176.094 0.510 0.000 1.082 285 V CA 0.412 62.939 62.300 0.380 0.000 1.085 285 V CB 1.049 32.997 31.823 0.209 0.000 1.152 285 V HN 0.904 nan 8.190 nan 0.000 0.465 286 S N 1.184 117.143 115.700 0.431 0.000 2.372 286 S HA -0.168 4.302 4.470 0.000 0.000 0.227 286 S C 1.900 176.666 174.600 0.275 0.000 1.044 286 S CA 1.750 60.072 58.200 0.203 0.000 1.050 286 S CB -1.600 61.694 63.200 0.158 0.000 0.901 286 S HN 1.604 nan 8.310 nan 0.000 0.447 287 G N 1.234 110.227 108.800 0.322 0.000 2.408 287 G HA2 -0.089 3.871 3.960 0.000 0.000 0.217 287 G HA3 -0.089 3.871 3.960 0.000 0.000 0.217 287 G C 1.380 176.525 174.900 0.408 0.000 1.150 287 G CA 0.721 46.026 45.100 0.342 0.000 0.776 287 G HN 0.674 nan 8.290 nan 0.000 0.542 288 E N -0.636 119.821 120.200 0.429 0.000 2.047 288 E HA -0.150 4.200 4.350 0.000 0.000 0.191 288 E C 2.038 178.966 176.600 0.546 0.000 0.987 288 E CA 0.962 57.633 56.400 0.451 0.000 0.799 288 E CB -0.291 29.643 29.700 0.390 0.000 0.752 288 E HN 0.558 nan 8.360 nan 0.000 0.449 289 Y N 1.481 121.976 120.300 0.324 0.000 2.097 289 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 289 Y C 2.288 178.293 175.900 0.176 0.000 1.152 289 Y CA 1.830 60.014 58.100 0.140 0.000 1.136 289 Y CB -0.455 37.955 38.460 -0.084 0.000 0.975 289 Y HN 0.002 nan 8.280 nan 0.000 0.498 290 A N 0.555 123.514 122.820 0.232 0.000 1.908 290 A HA -0.233 4.087 4.320 0.000 0.000 0.218 290 A C 2.364 179.991 177.584 0.071 0.000 1.181 290 A CA 2.080 54.188 52.037 0.117 0.000 0.627 290 A CB -0.883 18.216 19.000 0.165 0.000 0.818 290 A HN 0.641 nan 8.150 nan 0.000 0.445 291 M N -1.625 118.065 119.600 0.149 0.000 2.073 291 M HA -0.235 4.245 4.480 0.000 0.000 0.258 291 M C 2.228 178.555 176.300 0.044 0.000 1.070 291 M CA 2.200 57.560 55.300 0.100 0.000 1.103 291 M CB -0.636 32.032 32.600 0.113 0.000 1.321 291 M HN 0.602 nan 8.290 nan 0.000 0.405 292 H N -0.896 118.238 119.070 0.106 0.000 2.321 292 H HA -0.159 4.397 4.556 0.000 0.000 0.300 292 H C 1.846 177.201 175.328 0.045 0.000 1.087 292 H CA 2.099 58.211 56.048 0.107 0.000 1.319 292 H CB -0.200 29.688 29.762 0.211 0.000 1.379 292 H HN 0.246 nan 8.280 nan 0.000 0.501 293 M N 0.447 120.098 119.600 0.086 0.000 2.117 293 M HA -0.035 4.445 4.480 0.000 0.000 0.262 293 M C 2.390 178.656 176.300 -0.056 0.000 1.065 293 M CA 1.919 57.193 55.300 -0.044 0.000 1.114 293 M CB -0.827 31.557 32.600 -0.359 0.000 1.361 293 M HN 0.266 nan 8.290 nan 0.000 0.408 294 G N -0.674 108.083 108.800 -0.071 0.000 2.446 294 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 294 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 294 G C 1.566 176.328 174.900 -0.229 0.000 1.168 294 G CA 1.255 46.275 45.100 -0.133 0.000 0.771 294 G HN 0.704 nan 8.290 nan 0.000 0.551 295 A N 0.521 123.273 122.820 -0.112 0.000 1.930 295 A HA 0.104 4.424 4.320 0.000 0.000 0.217 295 A C 2.409 179.948 177.584 -0.075 0.000 1.175 295 A CA 1.236 53.239 52.037 -0.056 0.000 0.627 295 A CB -0.304 18.788 19.000 0.152 0.000 0.815 295 A HN 0.386 nan 8.150 nan 0.000 0.443 296 I N 0.279 120.829 120.570 -0.034 0.000 2.179 296 I HA -0.338 3.832 4.170 0.000 0.000 0.242 296 I C 2.844 178.917 176.117 -0.074 0.000 1.088 296 I CA 1.839 63.127 61.300 -0.020 0.000 1.357 296 I CB -0.439 37.568 38.000 0.010 0.000 1.051 296 I HN 0.635 nan 8.210 nan 0.000 0.409 297 Q N 0.623 120.357 119.800 -0.110 0.000 2.291 297 Q HA -0.158 4.183 4.340 0.000 0.000 0.205 297 Q C 1.263 177.136 176.000 -0.211 0.000 0.970 297 Q CA 1.409 57.138 55.803 -0.123 0.000 0.876 297 Q CB -0.305 28.375 28.738 -0.095 0.000 0.935 297 Q HN 0.422 nan 8.270 nan 0.000 0.455 298 N N 0.554 119.018 118.700 -0.393 0.000 2.467 298 N HA 0.080 4.820 4.740 0.000 0.000 0.184 298 N C 0.667 175.948 175.510 -0.381 0.000 1.106 298 N CA 1.006 53.682 53.050 -0.624 0.000 0.892 298 N CB 0.563 38.094 38.487 -1.593 0.000 0.969 298 N HN 0.532 nan 8.380 nan 0.000 0.454 299 G N -0.303 108.400 108.800 -0.162 0.000 2.179 299 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 299 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 299 G C 0.453 175.480 174.900 0.211 0.000 1.010 299 G CA 0.327 45.441 45.100 0.024 0.000 0.736 299 G HN 0.302 nan 8.290 nan 0.000 0.513 300 W N -1.389 119.907 121.300 -0.006 0.000 2.640 300 W HA 0.596 5.256 4.660 0.000 0.000 0.268 300 W C 0.716 177.225 176.519 -0.016 0.000 1.263 300 W CA -0.141 57.196 57.345 -0.012 0.000 1.344 300 W CB -0.044 29.406 29.460 -0.017 0.000 1.093 300 W HN 0.225 nan 8.180 nan 0.000 0.603 301 L N -0.452 120.900 121.223 0.214 0.000 2.401 301 L HA 0.608 4.949 4.340 0.000 0.000 0.266 301 L C 0.171 177.081 176.870 0.066 0.000 0.991 301 L CA -1.740 53.169 54.840 0.115 0.000 0.818 301 L CB 1.041 43.160 42.059 0.101 0.000 1.321 301 L HN -0.175 nan 8.230 nan 0.000 0.413 302 A N 1.817 124.663 122.820 0.043 0.000 2.445 302 A HA 0.235 4.555 4.320 0.000 0.000 0.242 302 A C 1.201 178.786 177.584 0.002 0.000 1.075 302 A CA 0.248 52.298 52.037 0.021 0.000 0.777 302 A CB 0.015 19.023 19.000 0.013 0.000 1.013 302 A HN 0.906 nan 8.150 nan 0.000 0.493 303 E N 1.474 121.668 120.200 -0.009 0.000 2.265 303 E HA -0.188 4.162 4.350 0.000 0.000 0.196 303 E C 1.608 178.168 176.600 -0.068 0.000 0.996 303 E CA 1.512 57.889 56.400 -0.038 0.000 0.832 303 E CB -0.162 29.526 29.700 -0.021 0.000 0.756 303 E HN 0.820 nan 8.360 nan 0.000 0.491 304 S N 0.595 116.269 115.700 -0.043 0.000 2.440 304 S HA -0.165 4.305 4.470 0.000 0.000 0.238 304 S C 2.138 176.699 174.600 -0.065 0.000 1.010 304 S CA 1.215 59.386 58.200 -0.049 0.000 0.972 304 S CB -0.835 62.348 63.200 -0.028 0.000 0.774 304 S HN 0.364 nan 8.310 nan 0.000 0.501 305 V N -0.040 119.843 119.914 -0.052 0.000 2.594 305 V HA -0.092 4.028 4.120 0.000 0.000 0.253 305 V C 2.153 178.164 176.094 -0.138 0.000 1.069 305 V CA 1.467 63.746 62.300 -0.035 0.000 1.082 305 V CB -1.199 30.675 31.823 0.084 0.000 0.680 305 V HN 0.529 nan 8.190 nan 0.000 0.469 306 I N -0.373 120.037 120.570 -0.267 0.000 2.113 306 I HA -0.181 3.989 4.170 0.000 0.000 0.238 306 I C 2.501 178.461 176.117 -0.263 0.000 1.070 306 I CA 1.589 62.598 61.300 -0.485 0.000 1.332 306 I CB -0.474 37.124 38.000 -0.669 0.000 1.044 306 I HN 0.285 nan 8.210 nan 0.000 0.402 307 L N 0.545 121.671 121.223 -0.161 0.000 2.131 307 L HA -0.205 4.135 4.340 0.000 0.000 0.210 307 L C 2.474 179.295 176.870 -0.082 0.000 1.092 307 L CA 1.674 56.461 54.840 -0.088 0.000 0.759 307 L CB -1.003 41.021 42.059 -0.058 0.000 0.903 307 L HN 0.309 nan 8.230 nan 0.000 0.435 308 E N -0.750 119.395 120.200 -0.091 0.000 2.077 308 E HA -0.222 4.128 4.350 0.000 0.000 0.193 308 E C 2.297 178.824 176.600 -0.122 0.000 0.989 308 E CA 1.414 57.763 56.400 -0.084 0.000 0.800 308 E CB 0.051 29.714 29.700 -0.061 0.000 0.746 308 E HN 0.564 nan 8.360 nan 0.000 0.452 309 S N 0.362 115.971 115.700 -0.151 0.000 2.382 309 S HA -0.143 4.327 4.470 0.000 0.000 0.228 309 S C 2.048 176.483 174.600 -0.275 0.000 1.027 309 S CA 1.000 59.061 58.200 -0.232 0.000 0.991 309 S CB -0.456 62.564 63.200 -0.301 0.000 0.823 309 S HN 0.317 nan 8.310 nan 0.000 0.469 310 L N 0.847 122.026 121.223 -0.074 0.000 2.131 310 L HA -0.001 4.339 4.340 0.000 0.000 0.206 310 L C 2.927 179.834 176.870 0.063 0.000 1.087 310 L CA 1.299 56.216 54.840 0.129 0.000 0.767 310 L CB -1.127 41.008 42.059 0.127 0.000 0.917 310 L HN 0.343 nan 8.230 nan 0.000 0.441 311 T N 0.318 114.854 114.554 -0.029 0.000 2.720 311 T HA -0.202 4.148 4.350 0.000 0.000 0.268 311 T C 2.076 176.735 174.700 -0.070 0.000 1.037 311 T CA 1.324 63.403 62.100 -0.035 0.000 1.144 311 T CB -0.243 68.597 68.868 -0.047 0.000 0.864 311 T HN 0.439 nan 8.240 nan 0.000 0.444 312 A N 1.275 123.992 122.820 -0.172 0.000 1.927 312 A HA -0.124 4.196 4.320 0.000 0.000 0.220 312 A C 1.943 179.418 177.584 -0.181 0.000 1.185 312 A CA 1.702 53.597 52.037 -0.237 0.000 0.639 312 A CB -1.083 17.683 19.000 -0.389 0.000 0.820 312 A HN 0.468 nan 8.150 nan 0.000 0.451 313 F N -0.172 119.765 119.950 -0.021 0.000 2.134 313 F HA -0.094 4.433 4.527 0.000 0.000 0.299 313 F C 2.231 178.005 175.800 -0.043 0.000 1.097 313 F CA 1.764 59.749 58.000 -0.024 0.000 1.264 313 F CB -0.550 38.437 39.000 -0.022 0.000 1.001 313 F HN 0.195 nan 8.300 nan 0.000 0.479 314 K N 0.542 121.022 120.400 0.133 0.000 2.097 314 K HA -0.137 4.183 4.320 0.000 0.000 0.205 314 K C 2.322 178.931 176.600 0.014 0.000 1.050 314 K CA 1.050 57.364 56.287 0.045 0.000 0.938 314 K CB -0.136 32.378 32.500 0.024 0.000 0.718 314 K HN 0.054 nan 8.250 nan 0.000 0.442 315 R N -0.270 120.231 120.500 0.001 0.000 2.090 315 R HA -0.015 4.325 4.340 0.000 0.000 0.228 315 R C 1.877 178.172 176.300 -0.007 0.000 1.110 315 R CA 1.270 57.360 56.100 -0.015 0.000 0.973 315 R CB -0.294 29.984 30.300 -0.036 0.000 0.869 315 R HN 0.250 nan 8.270 nan 0.000 0.440 316 A N -0.479 122.346 122.820 0.009 0.000 2.121 316 A HA 0.080 4.400 4.320 0.000 0.000 0.218 316 A C 1.477 179.081 177.584 0.033 0.000 1.154 316 A CA 1.358 53.410 52.037 0.026 0.000 0.679 316 A CB -0.208 18.828 19.000 0.059 0.000 0.795 316 A HN 0.634 nan 8.150 nan 0.000 0.458 317 G N -2.906 105.908 108.800 0.023 0.000 2.205 317 G HA2 0.215 4.175 3.960 0.000 0.000 0.180 317 G HA3 0.215 4.175 3.960 0.000 0.000 0.180 317 G C 0.346 175.231 174.900 -0.026 0.000 1.004 317 G CA 0.041 45.144 45.100 0.004 0.000 0.670 317 G HN 1.451 nan 8.290 nan 0.000 0.496 318 A N 0.516 123.324 122.820 -0.020 0.000 2.477 318 A HA 0.542 4.862 4.320 0.000 0.000 0.246 318 A C 1.089 178.541 177.584 -0.220 0.000 1.078 318 A CA 0.818 52.782 52.037 -0.122 0.000 0.770 318 A CB 0.304 19.256 19.000 -0.079 0.000 1.011 318 A HN 0.187 nan 8.150 nan 0.000 0.494 319 D N 1.397 121.532 120.400 -0.442 0.000 2.271 319 D HA 0.151 4.791 4.640 0.000 0.000 0.206 319 D C 0.852 176.796 176.300 -0.593 0.000 0.967 319 D CA 1.614 55.309 54.000 -0.508 0.000 0.867 319 D CB 0.444 40.888 40.800 -0.594 0.000 0.960 319 D HN 0.707 nan 8.370 nan 0.000 0.509 320 G N 0.160 108.452 108.800 -0.845 0.000 2.718 320 G HA2 0.572 4.532 3.960 0.000 0.000 0.295 320 G HA3 0.572 4.532 3.960 0.000 0.000 0.295 320 G C -1.503 173.270 174.900 -0.212 0.000 1.421 320 G CA -0.612 44.247 45.100 -0.401 0.000 0.902 320 G HN -0.026 nan 8.290 nan 0.000 0.501 321 I N 0.892 121.383 120.570 -0.132 0.000 2.447 321 I HA 0.295 4.465 4.170 0.000 0.000 0.287 321 I C -0.784 175.177 176.117 -0.259 0.000 1.023 321 I CA -0.702 60.447 61.300 -0.253 0.000 1.083 321 I CB 2.131 39.980 38.000 -0.252 0.000 1.245 321 I HN 0.144 nan 8.210 nan 0.000 0.434 322 L N 5.662 126.654 121.223 -0.386 0.000 2.315 322 L HA 0.478 4.818 4.340 0.000 0.000 0.283 322 L C 0.397 176.948 176.870 -0.532 0.000 1.089 322 L CA 0.508 54.992 54.840 -0.593 0.000 0.833 322 L CB 0.763 42.179 42.059 -1.071 0.000 1.170 322 L HN 0.607 nan 8.230 nan 0.000 0.442 323 T N 1.541 115.832 114.554 -0.438 0.000 3.032 323 T HA 0.354 4.704 4.350 0.000 0.000 0.312 323 T C 0.636 175.139 174.700 -0.329 0.000 1.078 323 T CA -0.392 61.559 62.100 -0.247 0.000 1.028 323 T CB 0.474 69.360 68.868 0.030 0.000 1.091 323 T HN 0.379 nan 8.240 nan 0.000 0.457 324 Y N 2.926 123.153 120.300 -0.120 0.000 2.497 324 Y HA 0.154 4.704 4.550 0.000 0.000 0.292 324 Y C 1.343 177.123 175.900 -0.201 0.000 1.137 324 Y CA 0.515 58.422 58.100 -0.323 0.000 1.285 324 Y CB -0.288 37.723 38.460 -0.747 0.000 0.991 324 Y HN 0.640 nan 8.280 nan 0.000 0.556 325 F N -0.796 119.303 119.950 0.248 0.000 2.804 325 F HA 0.198 4.725 4.527 0.000 0.000 0.303 325 F C 2.095 177.943 175.800 0.080 0.000 1.154 325 F CA -0.111 58.025 58.000 0.227 0.000 1.401 325 F CB -0.764 38.362 39.000 0.210 0.000 1.106 325 F HN 0.026 nan 8.300 nan 0.000 0.568 326 A N 0.352 123.241 122.820 0.116 0.000 1.892 326 A HA -0.269 4.051 4.320 0.000 0.000 0.218 326 A C 2.446 180.054 177.584 0.040 0.000 1.188 326 A CA 1.981 54.025 52.037 0.012 0.000 0.631 326 A CB -0.580 18.331 19.000 -0.149 0.000 0.822 326 A HN 0.348 nan 8.150 nan 0.000 0.447 327 K N -0.826 119.605 120.400 0.051 0.000 2.025 327 K HA -0.200 4.120 4.320 0.000 0.000 0.207 327 K C 2.312 179.008 176.600 0.160 0.000 1.049 327 K CA 1.710 58.079 56.287 0.137 0.000 0.933 327 K CB -0.214 32.435 32.500 0.249 0.000 0.714 327 K HN 0.618 nan 8.250 nan 0.000 0.438 328 Q N -0.319 119.600 119.800 0.199 0.000 2.167 328 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 328 Q C 1.873 177.944 176.000 0.118 0.000 0.970 328 Q CA 1.160 57.070 55.803 0.179 0.000 0.855 328 Q CB -0.044 28.843 28.738 0.248 0.000 0.911 328 Q HN 0.443 nan 8.270 nan 0.000 0.438 329 A N 0.714 123.607 122.820 0.122 0.000 1.877 329 A HA -0.151 4.169 4.320 0.000 0.000 0.216 329 A C 2.254 179.870 177.584 0.054 0.000 1.186 329 A CA 1.678 53.755 52.037 0.066 0.000 0.620 329 A CB -0.968 18.077 19.000 0.076 0.000 0.822 329 A HN 0.503 nan 8.150 nan 0.000 0.443 330 A N -0.324 122.534 122.820 0.064 0.000 1.902 330 A HA -0.190 4.130 4.320 0.000 0.000 0.217 330 A C 1.911 179.529 177.584 0.057 0.000 1.181 330 A CA 1.788 53.858 52.037 0.055 0.000 0.623 330 A CB -0.575 18.462 19.000 0.061 0.000 0.818 330 A HN 0.646 nan 8.150 nan 0.000 0.443 331 E N -0.502 119.741 120.200 0.071 0.000 2.038 331 E HA -0.255 4.095 4.350 0.000 0.000 0.195 331 E C 2.339 178.967 176.600 0.046 0.000 1.000 331 E CA 1.624 58.062 56.400 0.064 0.000 0.803 331 E CB -0.208 29.538 29.700 0.077 0.000 0.750 331 E HN 0.738 nan 8.360 nan 0.000 0.448 332 Q N 0.254 120.079 119.800 0.041 0.000 2.084 332 Q HA -0.152 4.189 4.340 0.000 0.000 0.202 332 Q C 2.339 178.351 176.000 0.020 0.000 0.978 332 Q CA 1.076 56.894 55.803 0.025 0.000 0.844 332 Q CB -0.078 28.667 28.738 0.012 0.000 0.898 332 Q HN 0.298 nan 8.270 nan 0.000 0.426 333 L N -0.083 121.153 121.223 0.023 0.000 2.093 333 L HA -0.167 4.173 4.340 0.000 0.000 0.208 333 L C 2.550 179.433 176.870 0.021 0.000 1.085 333 L CA 0.978 55.830 54.840 0.019 0.000 0.755 333 L CB -0.308 41.763 42.059 0.019 0.000 0.904 333 L HN 0.145 nan 8.230 nan 0.000 0.435 334 R N 0.583 121.099 120.500 0.026 0.000 2.120 334 R HA -0.139 4.201 4.340 0.000 0.000 0.234 334 R C 1.987 178.301 176.300 0.023 0.000 1.123 334 R CA 1.489 57.605 56.100 0.026 0.000 0.975 334 R CB 0.126 30.445 30.300 0.032 0.000 0.866 334 R HN 0.405 nan 8.270 nan 0.000 0.446 335 R N -1.951 118.562 120.500 0.023 0.000 2.539 335 R HA 0.268 4.608 4.340 0.000 0.000 0.342 335 R C -0.163 176.147 176.300 0.017 0.000 0.941 335 R CA 0.281 56.393 56.100 0.020 0.000 1.146 335 R CB 1.209 31.523 30.300 0.023 0.000 1.541 335 R HN 0.169 nan 8.270 nan 0.000 0.525 336 G N 0.000 108.809 108.800 0.015 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925