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 3e6d_1_A DATA FIRST_RESID 18 DATA SEQUENCE NFFPIEKLRN YTQMGLIRDF AKGSAVIMPG EEITSMIFLV EGKIKLDIIF DATA SEQUENCE EDGSEKLLYY AGGNSLIGKL YPTGNNIYAT AMEPTRTCWF SEKSLRTVFR DATA SEQUENCE TDEDMIFEIF KNYLTKVAYY ARQVXXXXXX XPTIRILRLF YELCSSQGKR DATA SEQUENCE VGDTYEITMP LSQKSIGEIT GVHHVTVSRV LASLKRENIL DKKKNKIIVY DATA SEQUENCE NLGELKHLS 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 174.967 175.510 -0.905 0.000 1.280 18 N CA 0.000 52.443 53.050 -1.011 0.000 0.885 18 N CB 0.000 37.606 38.487 -1.469 0.000 1.341 19 F N 0.679 120.322 119.950 -0.511 0.000 2.743 19 F HA 0.396 4.996 4.527 0.122 0.000 0.297 19 F C 0.844 176.561 175.800 -0.139 0.000 1.131 19 F CA -0.648 57.207 58.000 -0.242 0.000 1.426 19 F CB -0.784 38.145 39.000 -0.119 0.000 1.116 19 F HN 0.671 nan 8.300 nan 0.000 0.583 20 F N 0.241 120.175 119.950 -0.026 0.000 2.773 20 F HA -0.213 4.381 4.527 0.112 0.000 0.251 20 F C -2.104 173.698 175.800 0.004 0.000 1.020 20 F CA -1.088 56.865 58.000 -0.079 0.000 0.924 20 F CB -1.842 37.057 39.000 -0.168 0.000 0.919 20 F HN -0.065 nan 8.300 nan 0.000 0.846 21 P HA 0.333 nan 4.420 nan 0.000 0.275 21 P C -0.155 177.250 177.300 0.175 0.000 1.228 21 P CA -0.125 63.078 63.100 0.171 0.000 0.786 21 P CB 1.960 33.742 31.700 0.136 0.000 0.927 22 I N 1.443 122.154 120.570 0.235 0.000 2.537 22 I HA 0.168 4.413 4.170 0.126 0.000 0.276 22 I C 0.635 176.901 176.117 0.249 0.000 1.063 22 I CA -0.588 60.830 61.300 0.197 0.000 1.144 22 I CB 0.872 38.957 38.000 0.142 0.000 1.252 22 I HN 0.095 nan 8.210 nan 0.000 0.480 23 E N 4.329 124.649 120.200 0.201 0.000 2.204 23 E HA -0.177 4.248 4.350 0.126 0.000 0.195 23 E C 2.176 178.885 176.600 0.182 0.000 0.990 23 E CA 1.757 58.288 56.400 0.217 0.000 0.821 23 E CB -0.024 29.762 29.700 0.143 0.000 0.750 23 E HN 0.734 nan 8.360 nan 0.000 0.477 24 K N 0.787 121.258 120.400 0.119 0.000 2.362 24 K HA -0.004 4.391 4.320 0.126 0.000 0.200 24 K C 1.828 178.482 176.600 0.091 0.000 1.046 24 K CA 1.016 57.367 56.287 0.108 0.000 0.952 24 K CB -0.882 31.686 32.500 0.113 0.000 0.753 24 K HN 0.159 nan 8.250 nan 0.000 0.466 25 L N -0.020 121.147 121.223 -0.092 0.000 2.376 25 L HA -0.064 4.351 4.340 0.126 0.000 0.219 25 L C 2.567 179.357 176.870 -0.134 0.000 1.133 25 L CA 0.622 55.259 54.840 -0.338 0.000 0.816 25 L CB -0.080 41.304 42.059 -1.125 0.000 0.933 25 L HN 0.378 nan 8.230 nan 0.000 0.449 26 R N -0.140 120.423 120.500 0.105 0.000 2.189 26 R HA -0.119 4.296 4.340 0.126 0.000 0.223 26 R C 1.384 177.750 176.300 0.109 0.000 1.092 26 R CA 1.173 57.435 56.100 0.269 0.000 0.989 26 R CB -0.375 30.096 30.300 0.285 0.000 0.876 26 R HN 0.520 nan 8.270 nan 0.000 0.457 27 N N -0.718 117.981 118.700 -0.002 0.000 2.461 27 N HA -0.059 4.756 4.740 0.126 0.000 0.188 27 N C -0.105 175.049 175.510 -0.593 0.000 1.134 27 N CA 0.495 53.371 53.050 -0.289 0.000 0.878 27 N CB 0.355 38.595 38.487 -0.411 0.000 0.972 27 N HN 0.263 nan 8.380 nan 0.000 0.456 28 Y N -1.749 118.597 120.300 0.077 0.000 2.767 28 Y HA 0.098 4.723 4.550 0.125 0.000 0.254 28 Y C 1.652 177.702 175.900 0.250 0.000 1.133 28 Y CA -0.402 57.764 58.100 0.109 0.000 1.225 28 Y CB 0.090 38.562 38.460 0.021 0.000 1.312 28 Y HN 0.075 nan 8.280 nan 0.000 0.560 29 T N -2.785 111.962 114.554 0.322 0.000 3.025 29 T HA -0.186 4.239 4.350 0.126 0.000 0.270 29 T C 1.219 175.985 174.700 0.111 0.000 1.126 29 T CA 1.179 63.435 62.100 0.260 0.000 1.105 29 T CB -0.107 68.903 68.868 0.237 0.000 0.884 29 T HN 0.283 nan 8.240 nan 0.000 0.522 30 Q N 0.688 120.556 119.800 0.114 0.000 2.482 30 Q HA 0.302 4.717 4.340 0.126 0.000 0.209 30 Q C 1.814 177.855 176.000 0.069 0.000 0.961 30 Q CA 0.626 56.467 55.803 0.063 0.000 0.945 30 Q CB -0.557 28.209 28.738 0.047 0.000 1.012 30 Q HN 0.592 nan 8.270 nan 0.000 0.515 31 M N -0.823 118.853 119.600 0.127 0.000 2.367 31 M HA 0.299 4.854 4.480 0.126 0.000 0.256 31 M C 0.804 177.135 176.300 0.053 0.000 1.091 31 M CA 0.199 55.576 55.300 0.127 0.000 1.049 31 M CB 0.690 33.419 32.600 0.214 0.000 1.406 31 M HN 0.181 nan 8.290 nan 0.000 0.498 32 G N 1.198 109.922 108.800 -0.127 0.000 2.795 32 G HA2 0.608 4.644 3.960 0.126 0.000 0.267 32 G HA3 0.608 4.644 3.960 0.126 0.000 0.267 32 G C -1.427 173.352 174.900 -0.201 0.000 1.362 32 G CA -0.587 44.296 45.100 -0.361 0.000 1.048 32 G HN 0.131 nan 8.290 nan 0.000 0.547 33 L N 0.662 121.786 121.223 -0.165 0.000 2.287 33 L HA 0.484 4.899 4.340 0.126 0.000 0.287 33 L C -0.244 176.580 176.870 -0.078 0.000 1.022 33 L CA -0.762 54.019 54.840 -0.098 0.000 0.814 33 L CB 0.948 42.956 42.059 -0.085 0.000 1.217 33 L HN 0.221 nan 8.230 nan 0.000 0.420 34 I N 5.504 126.026 120.570 -0.080 0.000 2.588 34 I HA 0.236 4.482 4.170 0.126 0.000 0.283 34 I C 0.188 176.234 176.117 -0.120 0.000 1.119 34 I CA 0.190 61.458 61.300 -0.052 0.000 1.419 34 I CB 0.417 38.389 38.000 -0.046 0.000 1.394 34 I HN 0.673 nan 8.210 nan 0.000 0.562 35 R N 3.956 124.401 120.500 -0.093 0.000 2.510 35 R HA 0.360 4.775 4.340 0.126 0.000 0.294 35 R C -1.458 174.684 176.300 -0.263 0.000 1.056 35 R CA -0.865 55.067 56.100 -0.279 0.000 0.918 35 R CB 1.967 32.000 30.300 -0.445 0.000 1.187 35 R HN 0.476 nan 8.270 nan 0.000 0.437 36 D N 1.841 122.019 120.400 -0.370 0.000 2.175 36 D HA 0.402 5.117 4.640 0.126 0.000 0.248 36 D C -0.977 175.034 176.300 -0.483 0.000 1.047 36 D CA 0.194 54.037 54.000 -0.260 0.000 0.883 36 D CB 0.986 41.700 40.800 -0.143 0.000 1.180 36 D HN 0.182 nan 8.370 nan 0.000 0.438 37 F N 1.000 120.949 119.950 -0.001 0.000 2.518 37 F HA 0.570 5.176 4.527 0.130 0.000 0.323 37 F C 0.444 176.241 175.800 -0.004 0.000 1.129 37 F CA -1.118 56.882 58.000 0.000 0.000 0.920 37 F CB 1.571 40.582 39.000 0.019 0.000 1.160 37 F HN 0.272 nan 8.300 nan 0.000 0.440 38 A N 3.217 126.128 122.820 0.152 0.000 2.322 38 A HA 0.354 4.749 4.320 0.126 0.000 0.269 38 A C 0.078 177.720 177.584 0.096 0.000 1.094 38 A CA -0.727 51.364 52.037 0.090 0.000 0.807 38 A CB 0.382 19.413 19.000 0.051 0.000 1.047 38 A HN 0.806 nan 8.150 nan 0.000 0.487 39 K N 0.543 120.980 120.400 0.062 0.000 2.473 39 K HA 0.213 4.609 4.320 0.126 0.000 0.277 39 K C 1.245 177.875 176.600 0.049 0.000 1.052 39 K CA 1.511 57.826 56.287 0.048 0.000 1.114 39 K CB -0.358 32.162 32.500 0.035 0.000 0.869 39 K HN 1.530 nan 8.250 nan 0.000 0.481 40 G N 2.169 110.994 108.800 0.042 0.000 2.313 40 G HA2 -0.258 3.778 3.960 0.126 0.000 0.215 40 G HA3 -0.258 3.778 3.960 0.126 0.000 0.215 40 G C 0.138 175.068 174.900 0.051 0.000 1.023 40 G CA 0.050 45.177 45.100 0.044 0.000 0.626 40 G HN 0.669 nan 8.290 nan 0.000 0.503 41 S N 1.216 116.965 115.700 0.081 0.000 2.558 41 S HA 0.457 5.002 4.470 0.126 0.000 0.287 41 S C 0.785 175.403 174.600 0.029 0.000 1.321 41 S CA 0.484 58.760 58.200 0.126 0.000 1.048 41 S CB 0.923 64.296 63.200 0.289 0.000 0.844 41 S HN 1.634 nan 8.310 nan 0.000 0.512 42 A N 2.911 125.760 122.820 0.049 0.000 2.320 42 A HA 0.449 4.844 4.320 0.126 0.000 0.287 42 A C 0.945 178.410 177.584 -0.200 0.000 1.181 42 A CA -0.697 51.302 52.037 -0.063 0.000 0.831 42 A CB 0.386 19.446 19.000 0.100 0.000 1.102 42 A HN 0.682 nan 8.150 nan 0.000 0.513 43 V N 2.802 122.438 119.914 -0.462 0.000 2.725 43 V HA 0.094 4.289 4.120 0.126 0.000 0.247 43 V C 0.410 176.439 176.094 -0.108 0.000 1.058 43 V CA 1.264 63.147 62.300 -0.694 0.000 1.080 43 V CB -0.528 30.867 31.823 -0.713 0.000 0.713 43 V HN 0.705 nan 8.190 nan 0.000 0.465 44 I N 0.091 120.608 120.570 -0.089 0.000 2.529 44 I HA 0.313 4.558 4.170 0.126 0.000 0.284 44 I C -0.548 175.627 176.117 0.097 0.000 1.088 44 I CA -0.157 61.166 61.300 0.039 0.000 1.062 44 I CB 1.916 39.905 38.000 -0.019 0.000 1.218 44 I HN 0.041 nan 8.210 nan 0.000 0.442 45 M N 6.812 126.501 119.600 0.148 0.000 2.238 45 M HA 0.284 4.840 4.480 0.126 0.000 0.347 45 M C -2.341 174.043 176.300 0.141 0.000 1.173 45 M CA -1.279 54.131 55.300 0.183 0.000 1.147 45 M CB 0.399 33.073 32.600 0.122 0.000 1.547 45 M HN 0.113 nan 8.290 nan 0.000 0.455 46 P HA 0.091 nan 4.420 nan 0.000 0.267 46 P C 0.665 177.978 177.300 0.022 0.000 1.205 46 P CA 0.651 63.781 63.100 0.049 0.000 0.765 46 P CB 0.602 32.282 31.700 -0.033 0.000 0.828 47 G N 1.922 110.732 108.800 0.017 0.000 2.234 47 G HA2 -0.290 3.746 3.960 0.126 0.000 0.260 47 G HA3 -0.290 3.746 3.960 0.126 0.000 0.260 47 G C 0.246 175.163 174.900 0.029 0.000 0.987 47 G CA 0.141 45.249 45.100 0.015 0.000 0.625 47 G HN 0.675 nan 8.290 nan 0.000 0.532 48 E N 1.352 121.579 120.200 0.046 0.000 2.324 48 E HA 0.325 4.751 4.350 0.126 0.000 0.271 48 E C 0.287 176.925 176.600 0.063 0.000 1.028 48 E CA -0.308 56.130 56.400 0.063 0.000 0.890 48 E CB 0.272 30.026 29.700 0.090 0.000 1.004 48 E HN 0.413 nan 8.360 nan 0.000 0.431 49 E N 6.188 126.425 120.200 0.062 0.000 2.166 49 E HA 0.055 4.481 4.350 0.126 0.000 0.279 49 E C -0.523 176.126 176.600 0.082 0.000 1.095 49 E CA -0.470 55.965 56.400 0.059 0.000 0.888 49 E CB 0.446 30.176 29.700 0.051 0.000 1.041 49 E HN 0.472 nan 8.360 nan 0.000 0.414 50 I N 4.968 125.576 120.570 0.064 0.000 2.336 50 I HA 0.072 4.317 4.170 0.126 0.000 0.292 50 I C 1.011 177.139 176.117 0.019 0.000 0.991 50 I CA -0.219 61.121 61.300 0.068 0.000 1.227 50 I CB 1.207 39.211 38.000 0.008 0.000 1.366 50 I HN 0.563 nan 8.210 nan 0.000 0.466 51 T N 0.250 114.825 114.554 0.036 0.000 3.296 51 T HA 0.358 4.784 4.350 0.126 0.000 0.285 51 T C 0.302 174.978 174.700 -0.040 0.000 1.014 51 T CA -0.383 61.699 62.100 -0.030 0.000 0.920 51 T CB -0.020 68.849 68.868 0.003 0.000 1.143 51 T HN 0.343 nan 8.240 nan 0.000 0.522 52 S N 2.003 117.680 115.700 -0.038 0.000 2.538 52 S HA 0.644 5.189 4.470 0.126 0.000 0.288 52 S C -0.385 174.119 174.600 -0.160 0.000 1.108 52 S CA -0.899 57.279 58.200 -0.036 0.000 0.971 52 S CB 1.307 64.594 63.200 0.146 0.000 1.041 52 S HN 0.281 nan 8.310 nan 0.000 0.483 53 M N 3.052 122.615 119.600 -0.061 0.000 2.200 53 M HA 0.367 4.922 4.480 0.126 0.000 0.355 53 M C -0.471 175.791 176.300 -0.064 0.000 1.283 53 M CA 0.124 55.408 55.300 -0.027 0.000 1.124 53 M CB -0.486 32.156 32.600 0.070 0.000 1.625 53 M HN 0.507 nan 8.290 nan 0.000 0.463 54 I N 3.812 124.282 120.570 -0.166 0.000 2.355 54 I HA 0.273 4.518 4.170 0.126 0.000 0.288 54 I C -0.786 175.389 176.117 0.097 0.000 0.999 54 I CA -0.528 60.613 61.300 -0.265 0.000 1.163 54 I CB 1.026 38.661 38.000 -0.610 0.000 1.316 54 I HN 0.421 nan 8.210 nan 0.000 0.454 55 F N 7.763 127.760 119.950 0.078 0.000 2.361 55 F HA 0.401 5.003 4.527 0.124 0.000 0.364 55 F C -0.358 175.512 175.800 0.116 0.000 1.120 55 F CA -0.876 57.218 58.000 0.156 0.000 1.102 55 F CB 0.897 40.102 39.000 0.343 0.000 1.183 55 F HN 0.317 nan 8.300 nan 0.000 0.476 56 L N 8.462 129.482 121.223 -0.339 0.000 2.404 56 L HA 0.131 4.547 4.340 0.126 0.000 0.277 56 L C 1.089 177.584 176.870 -0.624 0.000 1.184 56 L CA -0.211 54.418 54.840 -0.353 0.000 1.013 56 L CB 0.589 42.508 42.059 -0.233 0.000 1.318 56 L HN 0.776 nan 8.230 nan 0.000 0.435 57 V N 1.839 121.420 119.914 -0.555 0.000 2.453 57 V HA -0.011 4.184 4.120 0.126 0.000 0.247 57 V C 0.624 176.591 176.094 -0.211 0.000 1.048 57 V CA 1.283 63.320 62.300 -0.438 0.000 1.049 57 V CB 0.310 32.040 31.823 -0.155 0.000 0.672 57 V HN 0.615 nan 8.190 nan 0.000 0.457 58 E N -0.881 119.235 120.200 -0.141 0.000 2.265 58 E HA 0.649 5.074 4.350 0.126 0.000 0.262 58 E C -0.021 176.532 176.600 -0.078 0.000 0.889 58 E CA -0.017 56.329 56.400 -0.090 0.000 0.789 58 E CB 0.827 30.501 29.700 -0.043 0.000 1.221 58 E HN 1.195 nan 8.360 nan 0.000 0.414 59 G N 1.865 110.605 108.800 -0.100 0.000 2.247 59 G HA2 0.166 4.202 3.960 0.126 0.000 0.229 59 G HA3 0.166 4.202 3.960 0.126 0.000 0.229 59 G C -1.125 173.691 174.900 -0.139 0.000 1.345 59 G CA -0.262 44.788 45.100 -0.084 0.000 1.100 59 G HN 0.580 nan 8.290 nan 0.000 0.473 60 K N -0.325 120.009 120.400 -0.110 0.000 2.579 60 K HA 0.582 4.978 4.320 0.126 0.000 0.257 60 K C -1.728 174.839 176.600 -0.056 0.000 0.950 60 K CA -0.663 55.548 56.287 -0.127 0.000 0.862 60 K CB 1.375 33.827 32.500 -0.080 0.000 1.317 60 K HN 0.577 nan 8.250 nan 0.000 0.436 61 I N 2.520 123.063 120.570 -0.046 0.000 2.545 61 I HA 0.400 4.645 4.170 0.126 0.000 0.292 61 I C -0.269 175.848 176.117 -0.001 0.000 1.040 61 I CA -0.803 60.468 61.300 -0.048 0.000 1.068 61 I CB 1.928 39.863 38.000 -0.109 0.000 1.251 61 I HN 0.628 nan 8.210 nan 0.000 0.424 62 K N 6.256 126.612 120.400 -0.072 0.000 2.263 62 K HA 0.687 5.082 4.320 0.126 0.000 0.272 62 K C -1.181 175.228 176.600 -0.318 0.000 1.033 62 K CA -0.463 55.698 56.287 -0.211 0.000 0.884 62 K CB 0.897 33.321 32.500 -0.127 0.000 1.107 62 K HN 0.451 nan 8.250 nan 0.000 0.460 63 L N 3.272 124.260 121.223 -0.392 0.000 2.265 63 L HA 0.396 4.812 4.340 0.126 0.000 0.289 63 L C -0.268 176.368 176.870 -0.390 0.000 1.033 63 L CA -0.348 54.247 54.840 -0.408 0.000 0.814 63 L CB 1.677 43.411 42.059 -0.541 0.000 1.203 63 L HN 0.731 nan 8.230 nan 0.000 0.423 64 D N 2.678 122.915 120.400 -0.272 0.000 2.384 64 D HA 0.535 5.251 4.640 0.126 0.000 0.250 64 D C -0.719 175.482 176.300 -0.166 0.000 1.029 64 D CA -0.236 53.664 54.000 -0.168 0.000 0.990 64 D CB 2.733 43.517 40.800 -0.026 0.000 1.175 64 D HN 0.328 nan 8.370 nan 0.000 0.532 65 I N 1.247 121.717 120.570 -0.166 0.000 2.497 65 I HA 0.282 4.527 4.170 0.126 0.000 0.284 65 I C -1.338 174.600 176.117 -0.299 0.000 1.060 65 I CA -0.681 60.456 61.300 -0.272 0.000 1.071 65 I CB 0.823 38.573 38.000 -0.417 0.000 1.216 65 I HN 0.143 nan 8.210 nan 0.000 0.442 66 I N 8.630 129.080 120.570 -0.199 0.000 2.379 66 I HA 0.225 4.471 4.170 0.126 0.000 0.290 66 I C -0.209 175.804 176.117 -0.174 0.000 1.063 66 I CA 0.393 61.629 61.300 -0.106 0.000 1.351 66 I CB 0.170 38.140 38.000 -0.050 0.000 1.410 66 I HN 0.324 nan 8.210 nan 0.000 0.505 67 F N 4.000 123.940 119.950 -0.016 0.000 2.406 67 F HA 0.159 4.736 4.527 0.083 0.000 0.327 67 F C 1.650 177.443 175.800 -0.011 0.000 1.153 67 F CA -0.222 57.771 58.000 -0.012 0.000 1.218 67 F CB 0.425 39.418 39.000 -0.011 0.000 1.215 67 F HN 0.482 nan 8.300 nan 0.000 0.570 68 E N -0.030 120.279 120.200 0.181 0.000 2.333 68 E HA -0.217 4.209 4.350 0.126 0.000 0.200 68 E C 1.071 177.722 176.600 0.085 0.000 1.010 68 E CA 1.355 57.813 56.400 0.096 0.000 0.841 68 E CB -0.508 29.241 29.700 0.080 0.000 0.757 68 E HN 0.550 nan 8.360 nan 0.000 0.508 69 D N -1.112 119.355 120.400 0.112 0.000 2.328 69 D HA 0.099 4.815 4.640 0.126 0.000 0.221 69 D C 1.347 177.681 176.300 0.056 0.000 1.072 69 D CA 0.535 54.573 54.000 0.063 0.000 0.850 69 D CB 0.018 40.838 40.800 0.034 0.000 0.922 69 D HN 0.175 nan 8.370 nan 0.000 0.516 70 G N 0.243 109.087 108.800 0.073 0.000 2.225 70 G HA2 -0.304 3.731 3.960 0.126 0.000 0.254 70 G HA3 -0.304 3.731 3.960 0.126 0.000 0.254 70 G C 0.462 175.397 174.900 0.059 0.000 0.988 70 G CA 0.472 45.600 45.100 0.047 0.000 0.625 70 G HN 0.884 nan 8.290 nan 0.000 0.527 71 S N -0.261 115.497 115.700 0.096 0.000 2.592 71 S HA 0.623 5.169 4.470 0.126 0.000 0.271 71 S C -0.178 174.539 174.600 0.195 0.000 1.326 71 S CA 0.444 58.702 58.200 0.097 0.000 1.024 71 S CB 2.281 65.505 63.200 0.040 0.000 0.921 71 S HN 0.725 nan 8.310 nan 0.000 0.527 72 E N 0.748 121.029 120.200 0.136 0.000 2.248 72 E HA 0.522 4.947 4.350 0.126 0.000 0.267 72 E C -1.358 175.325 176.600 0.139 0.000 0.877 72 E CA -0.753 55.731 56.400 0.141 0.000 0.759 72 E CB 1.136 30.872 29.700 0.060 0.000 1.182 72 E HN 0.731 nan 8.360 nan 0.000 0.418 73 K N 2.754 123.263 120.400 0.181 0.000 2.482 73 K HA 0.344 4.739 4.320 0.126 0.000 0.257 73 K C -0.789 175.848 176.600 0.062 0.000 0.969 73 K CA -1.055 55.315 56.287 0.138 0.000 0.842 73 K CB 1.849 34.480 32.500 0.217 0.000 1.359 73 K HN 0.429 nan 8.250 nan 0.000 0.441 74 L N 1.524 122.765 121.223 0.029 0.000 2.489 74 L HA -0.069 4.347 4.340 0.126 0.000 0.285 74 L C 0.312 177.145 176.870 -0.061 0.000 1.259 74 L CA 0.517 55.328 54.840 -0.048 0.000 0.828 74 L CB 0.324 42.374 42.059 -0.015 0.000 1.094 74 L HN 0.737 nan 8.230 nan 0.000 0.524 75 L N 1.851 122.965 121.223 -0.181 0.000 3.414 75 L HA 0.442 4.857 4.340 0.126 0.000 0.172 75 L C -0.949 175.880 176.870 -0.068 0.000 1.268 75 L CA 0.127 54.839 54.840 -0.212 0.000 0.871 75 L CB 0.140 41.897 42.059 -0.503 0.000 1.470 75 L HN 0.698 nan 8.230 nan 0.000 0.600 76 Y N -3.233 117.035 120.300 -0.053 0.000 2.655 76 Y HA 0.598 5.209 4.550 0.101 0.000 0.336 76 Y C -1.605 174.224 175.900 -0.119 0.000 1.154 76 Y CA -1.714 56.400 58.100 0.023 0.000 1.055 76 Y CB 0.519 39.103 38.460 0.206 0.000 1.295 76 Y HN 0.016 nan 8.280 nan 0.000 0.465 77 Y N 1.190 121.703 120.300 0.356 0.000 2.342 77 Y HA 0.708 5.330 4.550 0.121 0.000 0.338 77 Y C 0.302 176.407 175.900 0.343 0.000 0.965 77 Y CA -0.835 57.429 58.100 0.273 0.000 1.159 77 Y CB 1.522 40.148 38.460 0.276 0.000 1.157 77 Y HN 0.880 nan 8.280 nan 0.000 0.486 78 A N 2.511 125.493 122.820 0.270 0.000 2.302 78 A HA 0.837 5.232 4.320 0.126 0.000 0.285 78 A C 0.437 177.786 177.584 -0.392 0.000 1.105 78 A CA 0.367 52.443 52.037 0.065 0.000 0.816 78 A CB 0.426 19.453 19.000 0.044 0.000 1.067 78 A HN 0.860 nan 8.150 nan 0.000 0.489 79 G N -0.561 107.714 108.800 -0.874 0.000 3.021 79 G HA2 0.558 4.593 3.960 0.126 0.000 0.290 79 G HA3 0.558 4.593 3.960 0.126 0.000 0.290 79 G C 0.224 174.734 174.900 -0.651 0.000 1.291 79 G CA -0.133 44.189 45.100 -1.296 0.000 0.834 79 G HN 1.366 nan 8.290 nan 0.000 0.564 80 G N -0.034 108.474 108.800 -0.486 0.000 2.150 80 G HA2 0.302 4.337 3.960 0.126 0.000 0.250 80 G HA3 0.302 4.337 3.960 0.126 0.000 0.250 80 G C 0.553 175.354 174.900 -0.166 0.000 1.179 80 G CA 0.906 45.861 45.100 -0.242 0.000 0.934 80 G HN 0.917 nan 8.290 nan 0.000 0.453 81 N N 0.198 118.748 118.700 -0.250 0.000 2.878 81 N HA -0.186 4.630 4.740 0.126 0.000 0.247 81 N C 0.602 176.147 175.510 0.058 0.000 1.021 81 N CA 1.269 54.239 53.050 -0.133 0.000 0.873 81 N CB -1.268 37.289 38.487 0.117 0.000 1.128 81 N HN 0.530 nan 8.380 nan 0.000 0.571 82 S N 0.413 116.084 115.700 -0.048 0.000 2.585 82 S HA 0.395 4.940 4.470 0.126 0.000 0.273 82 S C 0.345 175.033 174.600 0.146 0.000 1.339 82 S CA -0.279 57.961 58.200 0.067 0.000 1.028 82 S CB 1.508 64.713 63.200 0.007 0.000 0.906 82 S HN 0.296 nan 8.310 nan 0.000 0.528 83 L N 4.503 125.833 121.223 0.179 0.000 2.342 83 L HA 0.632 5.047 4.340 0.126 0.000 0.276 83 L C -0.549 176.402 176.870 0.134 0.000 0.997 83 L CA -0.197 54.774 54.840 0.219 0.000 0.838 83 L CB 0.429 42.633 42.059 0.242 0.000 1.224 83 L HN 0.718 nan 8.230 nan 0.000 0.416 84 I N 1.540 122.177 120.570 0.112 0.000 3.617 84 I HA 1.061 5.306 4.170 0.126 0.000 0.283 84 I C 0.705 176.832 176.117 0.016 0.000 1.160 84 I CA -0.526 60.832 61.300 0.095 0.000 1.084 84 I CB 1.342 39.395 38.000 0.089 0.000 1.365 84 I HN 0.782 nan 8.210 nan 0.000 0.494 85 G N 1.444 110.228 108.800 -0.027 0.000 2.632 85 G HA2 -0.044 3.991 3.960 0.126 0.000 0.224 85 G HA3 -0.044 3.991 3.960 0.126 0.000 0.224 85 G C -0.974 173.899 174.900 -0.045 0.000 1.341 85 G CA 0.080 45.110 45.100 -0.117 0.000 0.880 85 G HN 1.302 nan 8.290 nan 0.000 0.566 86 K N -2.060 118.281 120.400 -0.098 0.000 2.642 86 K HA 0.617 5.013 4.320 0.126 0.000 0.290 86 K C 0.127 176.601 176.600 -0.210 0.000 1.006 86 K CA -0.879 55.345 56.287 -0.105 0.000 0.869 86 K CB 0.797 33.267 32.500 -0.051 0.000 1.499 86 K HN 0.518 nan 8.250 nan 0.000 0.403 87 L N -0.256 120.719 121.223 -0.412 0.000 2.515 87 L HA 0.278 4.693 4.340 0.126 0.000 0.223 87 L C -0.338 176.009 176.870 -0.871 0.000 1.079 87 L CA 0.177 54.556 54.840 -0.769 0.000 0.857 87 L CB 0.103 41.414 42.059 -1.247 0.000 1.050 87 L HN 0.529 nan 8.230 nan 0.000 0.476 88 Y N -2.218 118.077 120.300 -0.008 0.000 2.615 88 Y HA 0.495 5.119 4.550 0.124 0.000 0.341 88 Y C -2.403 173.493 175.900 -0.005 0.000 1.089 88 Y CA -3.061 55.035 58.100 -0.007 0.000 1.049 88 Y CB -0.122 38.328 38.460 -0.016 0.000 1.296 88 Y HN -0.290 nan 8.280 nan 0.000 0.470 89 P HA -0.008 nan 4.420 nan 0.000 0.266 89 P C 0.541 177.886 177.300 0.076 0.000 1.186 89 P CA 0.650 63.800 63.100 0.084 0.000 0.767 89 P CB 0.651 32.392 31.700 0.067 0.000 0.820 90 T N -2.305 112.274 114.554 0.043 0.000 2.993 90 T HA 0.346 4.772 4.350 0.126 0.000 0.260 90 T C 1.198 175.906 174.700 0.013 0.000 0.939 90 T CA 0.483 62.603 62.100 0.033 0.000 0.886 90 T CB -0.201 68.685 68.868 0.030 0.000 1.209 90 T HN 0.602 nan 8.240 nan 0.000 0.518 91 G N 1.805 110.607 108.800 0.004 0.000 2.157 91 G HA2 -0.185 3.851 3.960 0.126 0.000 0.239 91 G HA3 -0.185 3.851 3.960 0.126 0.000 0.239 91 G C -0.365 174.514 174.900 -0.036 0.000 0.982 91 G CA -0.210 44.886 45.100 -0.007 0.000 0.650 91 G HN 0.600 nan 8.290 nan 0.000 0.527 92 N N 0.866 119.535 118.700 -0.052 0.000 2.511 92 N HA 0.378 5.193 4.740 0.126 0.000 0.249 92 N C -0.467 174.980 175.510 -0.105 0.000 0.971 92 N CA -0.628 52.357 53.050 -0.107 0.000 0.938 92 N CB 1.132 39.552 38.487 -0.112 0.000 1.131 92 N HN 0.302 nan 8.380 nan 0.000 0.505 93 N N 2.993 121.620 118.700 -0.122 0.000 2.438 93 N HA 0.073 4.888 4.740 0.126 0.000 0.267 93 N C -0.863 174.584 175.510 -0.104 0.000 1.222 93 N CA 0.187 53.183 53.050 -0.090 0.000 0.930 93 N CB 0.263 38.703 38.487 -0.077 0.000 1.083 93 N HN 0.376 nan 8.380 nan 0.000 0.476 94 I N 4.024 124.557 120.570 -0.063 0.000 2.404 94 I HA 0.186 4.431 4.170 0.126 0.000 0.293 94 I C -0.753 175.379 176.117 0.025 0.000 0.992 94 I CA -0.795 60.464 61.300 -0.069 0.000 1.149 94 I CB 1.014 38.955 38.000 -0.098 0.000 1.315 94 I HN 0.539 nan 8.210 nan 0.000 0.446 95 Y N 5.923 126.144 120.300 -0.131 0.000 2.376 95 Y HA 0.705 5.327 4.550 0.121 0.000 0.326 95 Y C -0.547 175.278 175.900 -0.125 0.000 0.970 95 Y CA -0.576 57.462 58.100 -0.103 0.000 1.248 95 Y CB 1.264 39.674 38.460 -0.083 0.000 1.117 95 Y HN 0.668 nan 8.280 nan 0.000 0.476 96 A N 3.837 126.348 122.820 -0.514 0.000 2.356 96 A HA 0.878 5.273 4.320 0.126 0.000 0.323 96 A C -0.719 176.495 177.584 -0.616 0.000 1.119 96 A CA -0.394 51.330 52.037 -0.521 0.000 0.790 96 A CB 1.149 19.954 19.000 -0.324 0.000 1.273 96 A HN 0.731 nan 8.150 nan 0.000 0.452 97 T N -1.050 113.216 114.554 -0.479 0.000 2.993 97 T HA 0.696 5.121 4.350 0.126 0.000 0.312 97 T C -0.247 174.324 174.700 -0.215 0.000 1.115 97 T CA 0.007 61.893 62.100 -0.357 0.000 1.027 97 T CB 1.283 69.955 68.868 -0.326 0.000 1.116 97 T HN 1.763 nan 8.240 nan 0.000 0.464 98 A N 3.418 126.141 122.820 -0.162 0.000 2.492 98 A HA 0.497 4.893 4.320 0.126 0.000 0.254 98 A C 1.130 178.700 177.584 -0.022 0.000 1.091 98 A CA -0.479 51.517 52.037 -0.068 0.000 0.768 98 A CB -0.276 18.736 19.000 0.020 0.000 1.028 98 A HN 0.990 nan 8.150 nan 0.000 0.498 99 M N 0.968 120.566 119.600 -0.004 0.000 2.441 99 M HA 0.121 4.677 4.480 0.126 0.000 0.244 99 M C 0.383 176.695 176.300 0.020 0.000 1.122 99 M CA 0.701 56.015 55.300 0.022 0.000 1.041 99 M CB -0.136 32.497 32.600 0.055 0.000 1.438 99 M HN 0.936 nan 8.290 nan 0.000 0.484 100 E N -1.230 118.980 120.200 0.016 0.000 2.442 100 E HA 0.394 4.819 4.350 0.126 0.000 0.278 100 E C -2.978 173.638 176.600 0.026 0.000 1.082 100 E CA -2.208 54.202 56.400 0.017 0.000 0.861 100 E CB 0.375 30.078 29.700 0.005 0.000 1.462 100 E HN -0.248 nan 8.360 nan 0.000 0.458 101 P HA 0.102 nan 4.420 nan 0.000 0.262 101 P C -1.035 176.284 177.300 0.033 0.000 1.199 101 P CA 0.317 63.437 63.100 0.033 0.000 0.763 101 P CB 0.472 32.182 31.700 0.017 0.000 0.790 102 T N 3.743 118.338 114.554 0.069 0.000 2.881 102 T HA 0.438 4.863 4.350 0.126 0.000 0.290 102 T C -0.446 174.318 174.700 0.106 0.000 1.000 102 T CA -0.744 61.399 62.100 0.072 0.000 0.978 102 T CB 1.515 70.432 68.868 0.082 0.000 0.997 102 T HN 0.261 nan 8.240 nan 0.000 0.443 103 R N 2.090 122.623 120.500 0.055 0.000 2.393 103 R HA 0.703 5.119 4.340 0.126 0.000 0.310 103 R C -0.134 176.214 176.300 0.079 0.000 0.968 103 R CA -0.401 55.733 56.100 0.057 0.000 0.867 103 R CB 0.773 31.082 30.300 0.015 0.000 1.124 103 R HN 0.826 nan 8.270 nan 0.000 0.450 104 T N -0.280 114.372 114.554 0.164 0.000 2.888 104 T HA 0.506 4.931 4.350 0.126 0.000 0.288 104 T C -0.988 173.862 174.700 0.250 0.000 1.063 104 T CA -0.810 61.426 62.100 0.227 0.000 1.010 104 T CB 1.659 70.791 68.868 0.439 0.000 1.214 104 T HN 0.642 nan 8.240 nan 0.000 0.533 105 C N 1.644 121.123 119.300 0.299 0.000 2.432 105 C HA 0.700 5.236 4.460 0.126 0.000 0.334 105 C C -1.663 173.398 174.990 0.119 0.000 1.155 105 C CA -0.880 58.238 59.018 0.166 0.000 1.335 105 C CB -0.733 27.059 27.740 0.087 0.000 1.964 105 C HN 0.833 nan 8.230 nan 0.000 0.444 106 W N 5.392 126.566 121.300 -0.210 0.000 2.332 106 W HA 0.512 5.249 4.660 0.129 0.000 0.306 106 W C -0.420 175.930 176.519 -0.281 0.000 1.149 106 W CA -0.543 56.725 57.345 -0.128 0.000 1.271 106 W CB 0.305 29.744 29.460 -0.036 0.000 1.243 106 W HN 0.560 nan 8.180 nan 0.000 0.459 107 F N 3.530 123.560 119.950 0.134 0.000 2.332 107 F HA 0.264 4.865 4.527 0.124 0.000 0.368 107 F C 1.067 176.869 175.800 0.003 0.000 1.110 107 F CA -0.791 57.233 58.000 0.039 0.000 1.087 107 F CB 0.696 39.675 39.000 -0.034 0.000 1.235 107 F HN 0.194 nan 8.300 nan 0.000 0.470 108 S N 1.375 117.170 115.700 0.159 0.000 2.624 108 S HA 0.112 4.657 4.470 0.126 0.000 0.263 108 S C 1.274 175.894 174.600 0.033 0.000 1.287 108 S CA -0.568 57.680 58.200 0.080 0.000 0.990 108 S CB 1.181 64.421 63.200 0.066 0.000 0.950 108 S HN 0.798 nan 8.310 nan 0.000 0.561 109 E N 0.989 121.182 120.200 -0.012 0.000 2.085 109 E HA -0.204 4.221 4.350 0.126 0.000 0.194 109 E C 2.405 178.992 176.600 -0.022 0.000 0.994 109 E CA 1.629 58.014 56.400 -0.025 0.000 0.801 109 E CB -0.608 29.092 29.700 0.000 0.000 0.743 109 E HN 0.802 nan 8.360 nan 0.000 0.453 110 K N 0.489 120.888 120.400 -0.001 0.000 2.097 110 K HA -0.157 4.238 4.320 0.126 0.000 0.206 110 K C 2.085 178.672 176.600 -0.023 0.000 1.049 110 K CA 1.855 58.139 56.287 -0.004 0.000 0.933 110 K CB -1.293 31.213 32.500 0.010 0.000 0.717 110 K HN 0.378 nan 8.250 nan 0.000 0.442 111 S N 0.493 116.193 115.700 0.001 0.000 2.402 111 S HA -0.039 4.507 4.470 0.126 0.000 0.229 111 S C 2.205 176.752 174.600 -0.088 0.000 1.021 111 S CA 1.177 59.390 58.200 0.022 0.000 0.974 111 S CB -0.345 62.931 63.200 0.126 0.000 0.800 111 S HN 0.473 nan 8.310 nan 0.000 0.484 112 L N 0.833 121.935 121.223 -0.203 0.000 2.056 112 L HA -0.020 4.395 4.340 0.126 0.000 0.207 112 L C 3.154 179.557 176.870 -0.778 0.000 1.078 112 L CA 1.342 55.800 54.840 -0.637 0.000 0.749 112 L CB -0.458 41.254 42.059 -0.579 0.000 0.901 112 L HN 0.299 nan 8.230 nan 0.000 0.433 113 R N -0.659 119.652 120.500 -0.314 0.000 2.091 113 R HA -0.144 4.272 4.340 0.126 0.000 0.238 113 R C 2.271 178.495 176.300 -0.128 0.000 1.136 113 R CA 1.905 57.928 56.100 -0.128 0.000 0.959 113 R CB -0.717 29.570 30.300 -0.022 0.000 0.856 113 R HN 0.334 nan 8.270 nan 0.000 0.437 114 T N 0.787 115.265 114.554 -0.128 0.000 2.708 114 T HA -0.116 4.309 4.350 0.126 0.000 0.266 114 T C 2.032 176.664 174.700 -0.113 0.000 1.037 114 T CA 1.437 63.492 62.100 -0.074 0.000 1.146 114 T CB -0.231 68.619 68.868 -0.029 0.000 0.865 114 T HN -0.009 nan 8.240 nan 0.000 0.435 115 V N 1.205 120.966 119.914 -0.256 0.000 2.233 115 V HA -0.169 4.026 4.120 0.126 0.000 0.247 115 V C 2.260 178.193 176.094 -0.268 0.000 1.050 115 V CA 1.786 63.863 62.300 -0.371 0.000 1.010 115 V CB -0.837 30.595 31.823 -0.653 0.000 0.637 115 V HN 0.376 nan 8.190 nan 0.000 0.444 116 F N 0.607 120.441 119.950 -0.193 0.000 2.216 116 F HA -0.099 4.503 4.527 0.124 0.000 0.300 116 F C 2.519 178.257 175.800 -0.103 0.000 1.085 116 F CA 1.104 59.002 58.000 -0.169 0.000 1.326 116 F CB -1.042 37.862 39.000 -0.160 0.000 1.027 116 F HN 0.078 nan 8.300 nan 0.000 0.497 117 R N -0.650 119.903 120.500 0.088 0.000 2.148 117 R HA -0.078 4.338 4.340 0.126 0.000 0.227 117 R C 2.004 178.333 176.300 0.048 0.000 1.103 117 R CA 1.691 57.825 56.100 0.057 0.000 0.983 117 R CB -0.656 29.665 30.300 0.035 0.000 0.874 117 R HN 0.215 nan 8.270 nan 0.000 0.451 118 T N -0.471 114.105 114.554 0.038 0.000 2.894 118 T HA -0.061 4.364 4.350 0.126 0.000 0.258 118 T C 0.316 175.061 174.700 0.075 0.000 1.043 118 T CA 0.894 63.033 62.100 0.065 0.000 1.141 118 T CB 0.095 69.026 68.868 0.105 0.000 0.873 118 T HN 0.063 nan 8.240 nan 0.000 0.449 119 D N 0.578 121.000 120.400 0.036 0.000 2.363 119 D HA 0.190 4.906 4.640 0.126 0.000 0.258 119 D C 0.627 176.956 176.300 0.048 0.000 1.259 119 D CA -0.303 53.726 54.000 0.050 0.000 0.921 119 D CB 0.819 41.652 40.800 0.054 0.000 1.201 119 D HN 0.124 nan 8.370 nan 0.000 0.524 120 E N 1.711 121.950 120.200 0.066 0.000 2.171 120 E HA -0.232 4.193 4.350 0.126 0.000 0.197 120 E C 0.458 177.105 176.600 0.078 0.000 0.997 120 E CA 1.183 57.615 56.400 0.055 0.000 0.810 120 E CB 0.399 30.144 29.700 0.075 0.000 0.738 120 E HN 0.423 nan 8.360 nan 0.000 0.467 121 D N -0.142 120.332 120.400 0.123 0.000 2.218 121 D HA -0.163 4.553 4.640 0.126 0.000 0.204 121 D C 1.735 178.119 176.300 0.141 0.000 0.976 121 D CA 0.709 54.822 54.000 0.188 0.000 0.853 121 D CB -0.090 40.790 40.800 0.135 0.000 0.939 121 D HN 0.257 nan 8.370 nan 0.000 0.481 122 M N 0.174 119.804 119.600 0.051 0.000 2.213 122 M HA -0.087 4.469 4.480 0.126 0.000 0.263 122 M C 2.210 178.488 176.300 -0.035 0.000 1.062 122 M CA 0.661 55.976 55.300 0.025 0.000 1.105 122 M CB -0.710 31.856 32.600 -0.056 0.000 1.385 122 M HN 0.104 nan 8.290 nan 0.000 0.417 123 I N -0.577 119.782 120.570 -0.351 0.000 2.145 123 I HA -0.349 3.897 4.170 0.126 0.000 0.244 123 I C 2.046 177.858 176.117 -0.507 0.000 1.075 123 I CA 1.683 62.460 61.300 -0.872 0.000 1.332 123 I CB -0.570 36.688 38.000 -1.236 0.000 1.033 123 I HN 0.120 nan 8.210 nan 0.000 0.410 124 F N 0.370 120.268 119.950 -0.088 0.000 2.456 124 F HA -0.072 4.530 4.527 0.125 0.000 0.298 124 F C 2.535 178.377 175.800 0.071 0.000 1.104 124 F CA 0.554 58.580 58.000 0.042 0.000 1.435 124 F CB -0.311 38.707 39.000 0.030 0.000 1.078 124 F HN -0.004 nan 8.300 nan 0.000 0.546 125 E N 0.720 121.026 120.200 0.178 0.000 2.051 125 E HA -0.176 4.249 4.350 0.126 0.000 0.192 125 E C 2.454 179.130 176.600 0.125 0.000 0.991 125 E CA 1.231 57.709 56.400 0.129 0.000 0.799 125 E CB -0.483 29.271 29.700 0.090 0.000 0.748 125 E HN 0.432 nan 8.360 nan 0.000 0.449 126 I N 0.413 121.050 120.570 0.112 0.000 2.226 126 I HA -0.254 3.992 4.170 0.126 0.000 0.245 126 I C 2.362 178.654 176.117 0.291 0.000 1.100 126 I CA 0.812 62.215 61.300 0.172 0.000 1.374 126 I CB -0.245 37.832 38.000 0.127 0.000 1.057 126 I HN -0.005 nan 8.210 nan 0.000 0.413 127 F N 2.049 122.011 119.950 0.020 0.000 2.186 127 F HA -0.201 4.401 4.527 0.126 0.000 0.299 127 F C 2.485 178.348 175.800 0.105 0.000 1.090 127 F CA 1.533 59.556 58.000 0.038 0.000 1.307 127 F CB -0.475 38.498 39.000 -0.047 0.000 1.019 127 F HN -0.088 nan 8.300 nan 0.000 0.489 128 K N 0.803 121.254 120.400 0.085 0.000 2.147 128 K HA -0.237 4.158 4.320 0.126 0.000 0.205 128 K C 1.962 178.546 176.600 -0.028 0.000 1.049 128 K CA 1.379 57.649 56.287 -0.027 0.000 0.936 128 K CB -0.844 31.682 32.500 0.043 0.000 0.722 128 K HN 0.423 nan 8.250 nan 0.000 0.446 129 N N -0.244 118.482 118.700 0.043 0.000 2.120 129 N HA -0.187 4.629 4.740 0.126 0.000 0.188 129 N C 1.548 176.950 175.510 -0.180 0.000 1.024 129 N CA 1.217 54.250 53.050 -0.029 0.000 0.852 129 N CB -0.120 38.378 38.487 0.018 0.000 1.003 129 N HN 0.199 nan 8.380 nan 0.000 0.424 130 Y N 1.116 121.363 120.300 -0.088 0.000 2.395 130 Y HA 0.117 4.743 4.550 0.126 0.000 0.293 130 Y C 2.302 178.102 175.900 -0.166 0.000 1.123 130 Y CA 0.414 58.450 58.100 -0.106 0.000 1.227 130 Y CB -0.059 38.409 38.460 0.013 0.000 1.012 130 Y HN 0.031 nan 8.280 nan 0.000 0.552 131 L N -1.049 120.093 121.223 -0.135 0.000 2.093 131 L HA -0.218 4.197 4.340 0.126 0.000 0.208 131 L C 2.208 179.000 176.870 -0.131 0.000 1.085 131 L CA 1.641 56.361 54.840 -0.199 0.000 0.755 131 L CB -0.825 41.031 42.059 -0.338 0.000 0.904 131 L HN 0.173 nan 8.230 nan 0.000 0.435 132 T N -0.503 113.966 114.554 -0.141 0.000 2.746 132 T HA -0.169 4.256 4.350 0.126 0.000 0.267 132 T C 1.886 176.450 174.700 -0.226 0.000 1.039 132 T CA 1.175 63.208 62.100 -0.110 0.000 1.142 132 T CB -0.069 68.772 68.868 -0.045 0.000 0.866 132 T HN 0.302 nan 8.240 nan 0.000 0.444 133 K N 0.637 120.741 120.400 -0.493 0.000 2.057 133 K HA -0.003 4.393 4.320 0.126 0.000 0.206 133 K C 2.302 178.852 176.600 -0.083 0.000 1.050 133 K CA 0.888 56.771 56.287 -0.674 0.000 0.935 133 K CB -0.372 31.682 32.500 -0.743 0.000 0.715 133 K HN 0.146 nan 8.250 nan 0.000 0.439 134 V N 1.379 121.287 119.914 -0.011 0.000 2.515 134 V HA -0.205 3.990 4.120 0.126 0.000 0.250 134 V C 2.285 178.423 176.094 0.074 0.000 1.058 134 V CA 1.839 64.192 62.300 0.090 0.000 1.064 134 V CB -0.530 31.329 31.823 0.060 0.000 0.675 134 V HN 0.337 nan 8.190 nan 0.000 0.461 135 A N -0.669 122.168 122.820 0.028 0.000 1.873 135 A HA -0.241 4.154 4.320 0.126 0.000 0.215 135 A C 2.145 179.765 177.584 0.060 0.000 1.186 135 A CA 1.913 53.971 52.037 0.035 0.000 0.616 135 A CB -0.768 18.247 19.000 0.024 0.000 0.823 135 A HN 0.571 nan 8.150 nan 0.000 0.442 136 Y N -0.642 119.612 120.300 -0.077 0.000 2.053 136 Y HA -0.320 4.301 4.550 0.119 0.000 0.277 136 Y C 2.268 178.091 175.900 -0.129 0.000 1.159 136 Y CA 2.174 60.203 58.100 -0.119 0.000 1.125 136 Y CB -0.765 37.597 38.460 -0.163 0.000 0.969 136 Y HN 0.406 nan 8.280 nan 0.000 0.492 137 Y N -0.693 119.641 120.300 0.057 0.000 2.200 137 Y HA -0.166 4.437 4.550 0.090 0.000 0.290 137 Y C 2.655 178.521 175.900 -0.057 0.000 1.137 137 Y CA 1.043 59.128 58.100 -0.025 0.000 1.163 137 Y CB -0.790 37.706 38.460 0.060 0.000 0.988 137 Y HN 0.233 nan 8.280 nan 0.000 0.518 138 A N 0.425 123.315 122.820 0.117 0.000 1.933 138 A HA -0.237 4.158 4.320 0.126 0.000 0.218 138 A C 2.228 179.813 177.584 0.002 0.000 1.175 138 A CA 1.824 53.895 52.037 0.057 0.000 0.628 138 A CB -0.723 18.306 19.000 0.049 0.000 0.814 138 A HN 0.458 nan 8.150 nan 0.000 0.444 139 R N -0.656 119.820 120.500 -0.041 0.000 2.120 139 R HA -0.150 4.265 4.340 0.126 0.000 0.234 139 R C 2.128 178.366 176.300 -0.104 0.000 1.123 139 R CA 1.568 57.624 56.100 -0.072 0.000 0.975 139 R CB -0.209 30.037 30.300 -0.090 0.000 0.866 139 R HN 0.597 nan 8.270 nan 0.000 0.446 140 Q N 0.238 119.940 119.800 -0.164 0.000 2.020 140 Q HA -0.013 4.402 4.340 0.126 0.000 0.198 140 Q C 1.376 177.347 176.000 -0.048 0.000 0.974 140 Q CA 0.911 56.626 55.803 -0.147 0.000 0.829 140 Q CB -0.282 28.326 28.738 -0.216 0.000 0.894 140 Q HN 0.159 nan 8.270 nan 0.000 0.433 150 T N 0.554 115.134 114.554 0.043 0.000 2.737 150 T HA -0.143 4.282 4.350 0.126 0.000 0.269 150 T C 1.840 176.568 174.700 0.047 0.000 1.040 150 T CA 1.881 64.010 62.100 0.050 0.000 1.142 150 T CB -0.539 68.361 68.868 0.052 0.000 0.861 150 T HN 0.046 nan 8.240 nan 0.000 0.456 151 I N 0.939 121.530 120.570 0.036 0.000 2.361 151 I HA -0.134 4.111 4.170 0.126 0.000 0.251 151 I C 2.585 178.713 176.117 0.019 0.000 1.133 151 I CA 1.000 62.315 61.300 0.025 0.000 1.413 151 I CB -1.022 36.987 38.000 0.014 0.000 1.073 151 I HN 0.409 nan 8.210 nan 0.000 0.424 152 R N 0.194 120.702 120.500 0.013 0.000 2.091 152 R HA -0.137 4.278 4.340 0.126 0.000 0.238 152 R C 2.302 178.588 176.300 -0.022 0.000 1.136 152 R CA 1.720 57.818 56.100 -0.004 0.000 0.959 152 R CB -0.454 29.842 30.300 -0.006 0.000 0.856 152 R HN 0.447 nan 8.270 nan 0.000 0.437 153 I N 0.816 121.377 120.570 -0.015 0.000 2.315 153 I HA -0.264 3.982 4.170 0.126 0.000 0.248 153 I C 2.190 178.309 176.117 0.002 0.000 1.117 153 I CA 1.195 62.460 61.300 -0.058 0.000 1.404 153 I CB -0.239 37.767 38.000 0.011 0.000 1.071 153 I HN 0.148 nan 8.210 nan 0.000 0.419 154 L N 0.079 121.360 121.223 0.097 0.000 2.056 154 L HA -0.156 4.260 4.340 0.126 0.000 0.207 154 L C 2.787 179.750 176.870 0.156 0.000 1.078 154 L CA 1.112 56.056 54.840 0.172 0.000 0.749 154 L CB -0.621 41.506 42.059 0.114 0.000 0.901 154 L HN 0.197 nan 8.230 nan 0.000 0.433 155 R N -0.103 120.444 120.500 0.078 0.000 2.092 155 R HA -0.145 4.271 4.340 0.126 0.000 0.231 155 R C 2.186 178.541 176.300 0.092 0.000 1.119 155 R CA 1.123 57.275 56.100 0.087 0.000 0.970 155 R CB -0.673 29.646 30.300 0.031 0.000 0.864 155 R HN 0.249 nan 8.270 nan 0.000 0.440 156 L N 0.226 121.445 121.223 -0.007 0.000 1.994 156 L HA -0.095 4.320 4.340 0.126 0.000 0.208 156 L C 2.060 178.909 176.870 -0.035 0.000 1.071 156 L CA 1.681 56.468 54.840 -0.089 0.000 0.745 156 L CB -0.688 41.221 42.059 -0.250 0.000 0.892 156 L HN -0.001 nan 8.230 nan 0.000 0.431 157 F N -1.861 118.122 119.950 0.054 0.000 2.126 157 F HA -0.300 4.304 4.527 0.128 0.000 0.299 157 F C 2.411 178.233 175.800 0.037 0.000 1.096 157 F CA 1.634 59.658 58.000 0.040 0.000 1.255 157 F CB -0.466 38.564 39.000 0.049 0.000 0.997 157 F HN 0.218 nan 8.300 nan 0.000 0.479 158 Y N 1.232 121.624 120.300 0.154 0.000 2.163 158 Y HA -0.201 4.425 4.550 0.126 0.000 0.288 158 Y C 2.369 178.282 175.900 0.023 0.000 1.136 158 Y CA 1.516 59.651 58.100 0.058 0.000 1.147 158 Y CB -0.347 38.133 38.460 0.033 0.000 0.987 158 Y HN -0.064 nan 8.280 nan 0.000 0.509 159 E N -0.011 120.208 120.200 0.032 0.000 2.077 159 E HA -0.181 4.244 4.350 0.126 0.000 0.193 159 E C 2.155 178.690 176.600 -0.108 0.000 0.989 159 E CA 1.040 57.402 56.400 -0.062 0.000 0.800 159 E CB -0.452 29.266 29.700 0.030 0.000 0.746 159 E HN 0.407 nan 8.360 nan 0.000 0.452 160 L N 0.651 121.850 121.223 -0.040 0.000 2.046 160 L HA -0.154 4.261 4.340 0.126 0.000 0.208 160 L C 2.658 179.497 176.870 -0.052 0.000 1.077 160 L CA 1.277 56.108 54.840 -0.016 0.000 0.747 160 L CB -1.041 41.052 42.059 0.058 0.000 0.896 160 L HN 0.247 nan 8.230 nan 0.000 0.432 161 C N -1.059 118.181 119.300 -0.100 0.000 2.466 161 C HA -0.100 4.435 4.460 0.126 0.000 0.278 161 C C 3.246 178.094 174.990 -0.237 0.000 1.288 161 C CA 1.066 59.996 59.018 -0.147 0.000 1.722 161 C CB -0.869 26.759 27.740 -0.188 0.000 2.017 161 C HN 0.732 nan 8.230 nan 0.000 0.488 162 S N 0.455 115.916 115.700 -0.399 0.000 2.453 162 S HA -0.087 4.458 4.470 0.126 0.000 0.231 162 S C 1.688 176.189 174.600 -0.164 0.000 1.005 162 S CA 1.721 59.699 58.200 -0.370 0.000 0.949 162 S CB -0.509 62.345 63.200 -0.576 0.000 0.774 162 S HN 0.836 nan 8.310 nan 0.000 0.510 163 S N -0.575 115.051 115.700 -0.124 0.000 2.514 163 S HA 0.288 4.833 4.470 0.126 0.000 0.223 163 S C 1.710 176.296 174.600 -0.023 0.000 1.046 163 S CA -0.181 57.985 58.200 -0.057 0.000 0.914 163 S CB -0.130 63.040 63.200 -0.051 0.000 0.807 163 S HN 0.336 nan 8.310 nan 0.000 0.497 164 Q N 1.339 121.128 119.800 -0.019 0.000 2.350 164 Q HA 0.456 4.872 4.340 0.126 0.000 0.225 164 Q C 0.759 176.776 176.000 0.028 0.000 0.878 164 Q CA 0.324 56.129 55.803 0.004 0.000 0.935 164 Q CB 0.517 29.258 28.738 0.004 0.000 1.099 164 Q HN 0.623 nan 8.270 nan 0.000 0.527 165 G N 0.517 109.350 108.800 0.055 0.000 2.395 165 G HA2 0.423 4.458 3.960 0.126 0.000 0.283 165 G HA3 0.423 4.458 3.960 0.126 0.000 0.283 165 G C -0.757 174.240 174.900 0.162 0.000 1.178 165 G CA -0.398 44.783 45.100 0.135 0.000 0.837 165 G HN -0.030 nan 8.290 nan 0.000 0.518 166 K N 1.370 121.806 120.400 0.060 0.000 2.307 166 K HA 0.244 4.639 4.320 0.126 0.000 0.263 166 K C 0.218 176.646 176.600 -0.288 0.000 0.973 166 K CA -0.719 55.527 56.287 -0.069 0.000 0.846 166 K CB 2.279 34.745 32.500 -0.057 0.000 1.100 166 K HN 0.563 nan 8.250 nan 0.000 0.438 167 R N 2.495 122.671 120.500 -0.541 0.000 2.522 167 R HA 0.081 4.497 4.340 0.126 0.000 0.284 167 R C -0.952 175.114 176.300 -0.391 0.000 1.032 167 R CA 0.094 55.693 56.100 -0.835 0.000 1.049 167 R CB 0.384 30.242 30.300 -0.737 0.000 0.956 167 R HN 0.306 nan 8.270 nan 0.000 0.422 168 V N 6.279 125.998 119.914 -0.323 0.000 2.385 168 V HA 0.328 4.523 4.120 0.126 0.000 0.277 168 V C 0.931 176.957 176.094 -0.113 0.000 1.012 168 V CA 0.242 62.444 62.300 -0.164 0.000 0.832 168 V CB 0.713 32.467 31.823 -0.114 0.000 1.028 168 V HN 1.211 nan 8.190 nan 0.000 0.436 169 G N 4.879 113.626 108.800 -0.089 0.000 2.596 169 G HA2 -0.356 3.679 3.960 0.126 0.000 0.304 169 G HA3 -0.356 3.679 3.960 0.126 0.000 0.304 169 G C 0.457 175.337 174.900 -0.034 0.000 1.189 169 G CA 0.841 45.914 45.100 -0.044 0.000 0.986 169 G HN 0.748 nan 8.290 nan 0.000 0.548 170 D N 1.562 121.970 120.400 0.014 0.000 2.561 170 D HA 0.454 5.169 4.640 0.126 0.000 0.232 170 D C 1.093 177.451 176.300 0.095 0.000 1.198 170 D CA 1.214 55.248 54.000 0.057 0.000 0.826 170 D CB -0.329 40.513 40.800 0.070 0.000 0.992 170 D HN 0.778 nan 8.370 nan 0.000 0.490 171 T N -3.540 111.037 114.554 0.038 0.000 2.804 171 T HA 0.570 4.996 4.350 0.126 0.000 0.290 171 T C -1.068 173.632 174.700 -0.002 0.000 1.099 171 T CA -0.753 61.380 62.100 0.056 0.000 1.011 171 T CB 1.366 70.216 68.868 -0.029 0.000 1.291 171 T HN -0.122 nan 8.240 nan 0.000 0.523 172 Y N -0.182 120.051 120.300 -0.112 0.000 2.442 172 Y HA 0.576 5.203 4.550 0.128 0.000 0.344 172 Y C -0.033 175.789 175.900 -0.130 0.000 0.976 172 Y CA -0.832 57.210 58.100 -0.097 0.000 1.040 172 Y CB 2.377 40.788 38.460 -0.080 0.000 1.228 172 Y HN 0.723 nan 8.280 nan 0.000 0.451 173 E N 4.064 124.266 120.200 0.003 0.000 2.187 173 E HA 0.609 5.035 4.350 0.126 0.000 0.268 173 E C -1.289 175.315 176.600 0.007 0.000 0.896 173 E CA -0.690 55.694 56.400 -0.027 0.000 0.766 173 E CB 2.343 32.012 29.700 -0.052 0.000 1.142 173 E HN 0.466 nan 8.360 nan 0.000 0.408 174 I N 1.996 122.567 120.570 0.002 0.000 2.418 174 I HA 0.210 4.455 4.170 0.126 0.000 0.287 174 I C -0.346 175.778 176.117 0.012 0.000 1.008 174 I CA -0.605 60.705 61.300 0.018 0.000 1.104 174 I CB 1.953 39.973 38.000 0.034 0.000 1.264 174 I HN 0.308 nan 8.210 nan 0.000 0.438 175 T N 8.522 123.082 114.554 0.010 0.000 2.727 175 T HA 0.693 5.118 4.350 0.126 0.000 0.298 175 T C -0.274 174.435 174.700 0.016 0.000 0.942 175 T CA -0.385 61.720 62.100 0.009 0.000 0.997 175 T CB 0.147 69.017 68.868 0.003 0.000 0.917 175 T HN 0.694 nan 8.240 nan 0.000 0.487 176 M N 2.563 122.176 119.600 0.022 0.000 2.635 176 M HA 0.443 4.998 4.480 0.126 0.000 0.283 176 M C -3.391 172.929 176.300 0.033 0.000 1.014 176 M CA -1.646 53.670 55.300 0.025 0.000 0.850 176 M CB 1.662 34.280 32.600 0.029 0.000 1.798 176 M HN 0.142 nan 8.290 nan 0.000 0.552 177 P HA 0.608 nan 4.420 nan 0.000 0.276 177 P C -1.356 175.968 177.300 0.040 0.000 1.252 177 P CA -0.354 62.766 63.100 0.033 0.000 0.802 177 P CB 1.410 33.123 31.700 0.022 0.000 1.035 178 L N 0.450 121.703 121.223 0.050 0.000 2.868 178 L HA 0.164 4.579 4.340 0.126 0.000 0.235 178 L C -0.293 176.611 176.870 0.057 0.000 0.993 178 L CA -0.000 54.870 54.840 0.050 0.000 1.070 178 L CB -0.111 41.995 42.059 0.078 0.000 1.371 178 L HN 0.503 nan 8.230 nan 0.000 0.554 179 S N 1.608 117.329 115.700 0.035 0.000 2.584 179 S HA 0.201 4.746 4.470 0.126 0.000 0.270 179 S C 0.901 175.523 174.600 0.037 0.000 1.346 179 S CA -0.013 58.208 58.200 0.034 0.000 1.018 179 S CB 0.934 64.144 63.200 0.016 0.000 0.899 179 S HN 0.718 nan 8.310 nan 0.000 0.542 180 Q N 0.644 120.471 119.800 0.045 0.000 2.124 180 Q HA -0.147 4.269 4.340 0.126 0.000 0.202 180 Q C 2.113 178.130 176.000 0.028 0.000 0.977 180 Q CA 1.220 57.053 55.803 0.051 0.000 0.850 180 Q CB -0.221 28.552 28.738 0.059 0.000 0.901 180 Q HN 0.726 nan 8.270 nan 0.000 0.429 181 K N 0.469 120.875 120.400 0.011 0.000 2.057 181 K HA -0.120 4.275 4.320 0.126 0.000 0.207 181 K C 2.101 178.699 176.600 -0.003 0.000 1.049 181 K CA 1.266 57.552 56.287 -0.002 0.000 0.931 181 K CB 0.001 32.492 32.500 -0.015 0.000 0.714 181 K HN 0.036 nan 8.250 nan 0.000 0.440 182 S N 1.139 116.836 115.700 -0.005 0.000 2.368 182 S HA -0.076 4.470 4.470 0.126 0.000 0.225 182 S C 1.997 176.581 174.600 -0.028 0.000 1.030 182 S CA 1.116 59.308 58.200 -0.014 0.000 0.999 182 S CB -0.172 63.021 63.200 -0.013 0.000 0.844 182 S HN 0.269 nan 8.310 nan 0.000 0.459 183 I N 1.323 121.873 120.570 -0.033 0.000 2.264 183 I HA -0.191 4.054 4.170 0.126 0.000 0.248 183 I C 2.567 178.659 176.117 -0.042 0.000 1.111 183 I CA 1.228 62.487 61.300 -0.068 0.000 1.382 183 I CB -0.662 37.291 38.000 -0.078 0.000 1.060 183 I HN 0.370 nan 8.210 nan 0.000 0.418 184 G N 0.021 108.815 108.800 -0.009 0.000 2.402 184 G HA2 -0.203 3.833 3.960 0.126 0.000 0.216 184 G HA3 -0.203 3.833 3.960 0.126 0.000 0.216 184 G C 1.519 176.415 174.900 -0.008 0.000 1.162 184 G CA 0.466 45.568 45.100 0.004 0.000 0.777 184 G HN 0.397 nan 8.290 nan 0.000 0.539 185 E N -0.159 120.033 120.200 -0.012 0.000 2.153 185 E HA -0.024 4.402 4.350 0.126 0.000 0.194 185 E C 2.403 178.991 176.600 -0.020 0.000 0.988 185 E CA 0.463 56.854 56.400 -0.015 0.000 0.811 185 E CB -0.073 29.619 29.700 -0.015 0.000 0.746 185 E HN 0.486 nan 8.360 nan 0.000 0.466 186 I N 0.589 121.141 120.570 -0.029 0.000 2.333 186 I HA -0.174 4.072 4.170 0.126 0.000 0.246 186 I C 2.509 178.606 176.117 -0.034 0.000 1.106 186 I CA 1.380 62.659 61.300 -0.036 0.000 1.411 186 I CB -0.036 37.932 38.000 -0.053 0.000 1.082 186 I HN 0.182 nan 8.210 nan 0.000 0.420 187 T N -2.697 111.836 114.554 -0.035 0.000 3.037 187 T HA 0.237 4.662 4.350 0.126 0.000 0.251 187 T C 1.614 176.308 174.700 -0.010 0.000 1.079 187 T CA 0.462 62.546 62.100 -0.028 0.000 1.067 187 T CB 0.457 69.304 68.868 -0.035 0.000 0.948 187 T HN 0.455 nan 8.240 nan 0.000 0.496 188 G N 1.051 109.847 108.800 -0.006 0.000 2.153 188 G HA2 -0.227 3.808 3.960 0.126 0.000 0.252 188 G HA3 -0.227 3.808 3.960 0.126 0.000 0.252 188 G C 0.058 174.968 174.900 0.016 0.000 0.994 188 G CA 0.112 45.213 45.100 0.002 0.000 0.698 188 G HN 0.702 nan 8.290 nan 0.000 0.521 189 V N 0.698 120.625 119.914 0.021 0.000 2.498 189 V HA 0.364 4.560 4.120 0.126 0.000 0.279 189 V C 1.048 177.183 176.094 0.069 0.000 1.048 189 V CA -0.517 61.812 62.300 0.048 0.000 0.967 189 V CB 1.229 33.079 31.823 0.044 0.000 0.988 189 V HN 0.512 nan 8.190 nan 0.000 0.473 190 H N 4.596 123.652 119.070 -0.024 0.000 3.064 190 H HA -0.052 4.577 4.556 0.122 0.000 0.329 190 H C 1.787 177.080 175.328 -0.058 0.000 1.020 190 H CA 0.772 56.777 56.048 -0.071 0.000 1.402 190 H CB 0.459 30.151 29.762 -0.118 0.000 1.379 190 H HN 0.871 nan 8.280 nan 0.000 0.594 191 H N 3.050 122.053 119.070 -0.112 0.000 2.387 191 H HA -0.137 4.496 4.556 0.128 0.000 0.299 191 H C 1.540 176.969 175.328 0.168 0.000 1.099 191 H CA 1.526 57.581 56.048 0.012 0.000 1.315 191 H CB -0.272 29.442 29.762 -0.080 0.000 1.380 191 H HN 0.431 nan 8.280 nan 0.000 0.513 192 V N 1.669 121.727 119.914 0.240 0.000 2.407 192 V HA -0.240 3.955 4.120 0.126 0.000 0.248 192 V C 2.640 178.818 176.094 0.139 0.000 1.055 192 V CA 2.215 64.649 62.300 0.223 0.000 1.049 192 V CB -0.752 31.097 31.823 0.044 0.000 0.662 192 V HN 0.541 nan 8.190 nan 0.000 0.455 193 T N -0.041 114.585 114.554 0.120 0.000 2.746 193 T HA -0.152 4.273 4.350 0.126 0.000 0.267 193 T C 1.940 176.699 174.700 0.099 0.000 1.039 193 T CA 1.606 63.752 62.100 0.076 0.000 1.142 193 T CB -0.185 68.718 68.868 0.059 0.000 0.866 193 T HN 0.309 nan 8.240 nan 0.000 0.444 194 V N 1.121 121.110 119.914 0.124 0.000 2.295 194 V HA -0.169 4.026 4.120 0.126 0.000 0.246 194 V C 2.689 178.859 176.094 0.127 0.000 1.049 194 V CA 1.794 64.166 62.300 0.120 0.000 1.024 194 V CB -0.932 30.960 31.823 0.115 0.000 0.648 194 V HN 0.450 nan 8.190 nan 0.000 0.447 195 S N -0.490 115.295 115.700 0.141 0.000 2.372 195 S HA -0.314 4.231 4.470 0.126 0.000 0.227 195 S C 2.229 176.889 174.600 0.099 0.000 1.044 195 S CA 2.462 60.736 58.200 0.124 0.000 1.050 195 S CB -0.285 63.004 63.200 0.148 0.000 0.901 195 S HN 0.608 nan 8.310 nan 0.000 0.447 196 R N -0.079 120.476 120.500 0.091 0.000 2.093 196 R HA 0.044 4.460 4.340 0.126 0.000 0.224 196 R C 2.082 178.427 176.300 0.075 0.000 1.101 196 R CA 1.239 57.381 56.100 0.071 0.000 0.979 196 R CB -0.331 30.002 30.300 0.054 0.000 0.877 196 R HN 0.325 nan 8.270 nan 0.000 0.441 197 V N 1.292 121.260 119.914 0.090 0.000 2.295 197 V HA -0.238 3.958 4.120 0.126 0.000 0.246 197 V C 2.367 178.530 176.094 0.115 0.000 1.049 197 V CA 1.326 63.688 62.300 0.104 0.000 1.024 197 V CB -0.411 31.486 31.823 0.123 0.000 0.648 197 V HN 0.340 nan 8.190 nan 0.000 0.447 198 L N 0.052 121.353 121.223 0.130 0.000 2.046 198 L HA -0.135 4.280 4.340 0.126 0.000 0.208 198 L C 2.756 179.671 176.870 0.076 0.000 1.077 198 L CA 2.384 57.296 54.840 0.121 0.000 0.747 198 L CB -1.650 40.492 42.059 0.139 0.000 0.896 198 L HN 0.401 nan 8.230 nan 0.000 0.432 199 A N -0.113 122.750 122.820 0.071 0.000 1.908 199 A HA -0.234 4.162 4.320 0.126 0.000 0.218 199 A C 2.565 180.176 177.584 0.045 0.000 1.181 199 A CA 2.271 54.340 52.037 0.053 0.000 0.627 199 A CB -0.574 18.456 19.000 0.050 0.000 0.818 199 A HN 0.561 nan 8.150 nan 0.000 0.445 200 S N -0.518 115.212 115.700 0.050 0.000 2.406 200 S HA 0.022 4.568 4.470 0.126 0.000 0.224 200 S C 1.938 176.564 174.600 0.043 0.000 1.030 200 S CA 0.951 59.177 58.200 0.044 0.000 0.958 200 S CB -0.625 62.602 63.200 0.046 0.000 0.811 200 S HN 0.432 nan 8.310 nan 0.000 0.489 201 L N 1.253 122.506 121.223 0.050 0.000 2.043 201 L HA -0.130 4.285 4.340 0.126 0.000 0.212 201 L C 2.932 179.825 176.870 0.037 0.000 1.075 201 L CA 1.924 56.788 54.840 0.040 0.000 0.752 201 L CB -0.493 41.576 42.059 0.017 0.000 0.891 201 L HN 0.418 nan 8.230 nan 0.000 0.432 202 K N 0.145 120.565 120.400 0.035 0.000 2.001 202 K HA -0.211 4.184 4.320 0.126 0.000 0.208 202 K C 2.410 179.018 176.600 0.014 0.000 1.048 202 K CA 1.105 57.414 56.287 0.037 0.000 0.932 202 K CB -0.093 32.429 32.500 0.036 0.000 0.715 202 K HN 0.087 nan 8.250 nan 0.000 0.437 203 R N 0.787 121.296 120.500 0.014 0.000 2.083 203 R HA -0.138 4.278 4.340 0.126 0.000 0.237 203 R C 1.085 177.381 176.300 -0.006 0.000 1.137 203 R CA 1.674 57.775 56.100 0.002 0.000 0.951 203 R CB -0.113 30.193 30.300 0.011 0.000 0.851 203 R HN 0.208 nan 8.270 nan 0.000 0.434 204 E N 0.952 121.157 120.200 0.008 0.000 2.512 204 E HA -0.032 4.393 4.350 0.126 0.000 0.195 204 E C -0.022 176.579 176.600 0.002 0.000 1.083 204 E CA 0.049 56.455 56.400 0.010 0.000 0.873 204 E CB -0.292 29.425 29.700 0.028 0.000 0.897 204 E HN 0.339 nan 8.360 nan 0.000 0.514 205 N N 0.035 118.723 118.700 -0.020 0.000 2.747 205 N HA -0.226 4.590 4.740 0.126 0.000 0.249 205 N C 0.669 176.225 175.510 0.078 0.000 1.107 205 N CA 0.732 53.740 53.050 -0.070 0.000 0.707 205 N CB -1.514 36.891 38.487 -0.138 0.000 1.054 205 N HN 0.324 nan 8.380 nan 0.000 0.555 206 I N -0.493 120.152 120.570 0.124 0.000 2.810 206 I HA 0.147 4.392 4.170 0.126 0.000 0.262 206 I C 0.938 177.157 176.117 0.170 0.000 1.131 206 I CA 0.633 62.017 61.300 0.142 0.000 1.453 206 I CB 0.362 38.409 38.000 0.078 0.000 1.161 206 I HN 0.122 nan 8.210 nan 0.000 0.444 207 L N 0.170 121.473 121.223 0.133 0.000 2.549 207 L HA 0.450 4.865 4.340 0.126 0.000 0.259 207 L C -2.315 174.565 176.870 0.017 0.000 0.934 207 L CA -0.603 54.228 54.840 -0.015 0.000 0.865 207 L CB 2.341 44.255 42.059 -0.242 0.000 1.352 207 L HN -0.131 nan 8.230 nan 0.000 0.410 208 D N 3.236 123.644 120.400 0.013 0.000 2.780 208 D HA 0.322 5.037 4.640 0.126 0.000 0.242 208 D C -1.431 174.847 176.300 -0.036 0.000 1.135 208 D CA -0.339 53.693 54.000 0.052 0.000 0.859 208 D CB 2.369 43.307 40.800 0.231 0.000 1.530 208 D HN 0.443 nan 8.370 nan 0.000 0.493 209 K N 2.264 122.654 120.400 -0.017 0.000 2.347 209 K HA 0.549 4.945 4.320 0.126 0.000 0.262 209 K C -0.775 175.839 176.600 0.024 0.000 1.052 209 K CA -0.591 55.696 56.287 -0.001 0.000 0.946 209 K CB 0.462 32.983 32.500 0.036 0.000 1.220 209 K HN 0.362 nan 8.250 nan 0.000 0.450 210 K N 4.149 124.560 120.400 0.019 0.000 2.292 210 K HA 0.236 4.632 4.320 0.126 0.000 0.270 210 K C 0.116 176.729 176.600 0.022 0.000 1.062 210 K CA -0.358 55.944 56.287 0.025 0.000 0.916 210 K CB 0.285 32.802 32.500 0.028 0.000 1.166 210 K HN 0.796 nan 8.250 nan 0.000 0.458 211 K N 0.452 120.866 120.400 0.024 0.000 1.692 211 K HA -0.242 4.154 4.320 0.126 0.000 0.132 211 K C 0.394 177.009 176.600 0.025 0.000 1.028 211 K CA 2.002 58.303 56.287 0.022 0.000 0.304 211 K CB -0.994 31.517 32.500 0.017 0.000 0.686 211 K HN 0.618 nan 8.250 nan 0.000 0.815 212 N N 2.034 120.746 118.700 0.020 0.000 2.378 212 N HA 0.113 4.928 4.740 0.126 0.000 0.243 212 N C -0.982 174.539 175.510 0.019 0.000 1.137 212 N CA 0.167 53.230 53.050 0.022 0.000 0.862 212 N CB 0.492 38.990 38.487 0.017 0.000 1.116 212 N HN 0.228 nan 8.380 nan 0.000 0.499 213 K N 0.772 121.181 120.400 0.015 0.000 2.471 213 K HA 0.449 4.844 4.320 0.126 0.000 0.252 213 K C -1.088 175.508 176.600 -0.006 0.000 0.938 213 K CA -0.464 55.825 56.287 0.004 0.000 0.796 213 K CB 1.488 33.986 32.500 -0.004 0.000 1.161 213 K HN -0.083 nan 8.250 nan 0.000 0.425 214 I N 6.084 126.645 120.570 -0.014 0.000 2.336 214 I HA 0.342 4.587 4.170 0.126 0.000 0.292 214 I C -0.366 175.684 176.117 -0.111 0.000 0.991 214 I CA -0.813 60.455 61.300 -0.053 0.000 1.227 214 I CB 1.277 39.268 38.000 -0.016 0.000 1.366 214 I HN 0.458 nan 8.210 nan 0.000 0.466 215 I N 6.880 127.332 120.570 -0.196 0.000 2.362 215 I HA 0.317 4.562 4.170 0.126 0.000 0.289 215 I C -0.456 175.367 176.117 -0.490 0.000 0.994 215 I CA -0.831 60.257 61.300 -0.353 0.000 1.158 215 I CB 1.798 39.508 38.000 -0.483 0.000 1.315 215 I HN 0.180 nan 8.210 nan 0.000 0.451 216 V N 7.018 126.720 119.914 -0.353 0.000 2.333 216 V HA 0.159 4.354 4.120 0.126 0.000 0.274 216 V C 0.086 176.043 176.094 -0.230 0.000 1.028 216 V CA -0.151 62.001 62.300 -0.246 0.000 0.851 216 V CB 0.649 32.414 31.823 -0.096 0.000 1.000 216 V HN 0.626 nan 8.190 nan 0.000 0.456 217 Y N 2.171 122.488 120.300 0.028 0.000 2.397 217 Y HA 0.183 4.808 4.550 0.125 0.000 0.292 217 Y C 1.509 177.440 175.900 0.052 0.000 1.115 217 Y CA 0.356 58.480 58.100 0.040 0.000 1.208 217 Y CB 0.426 38.896 38.460 0.017 0.000 1.046 217 Y HN 0.582 nan 8.280 nan 0.000 0.552 218 N N 0.666 119.472 118.700 0.178 0.000 2.762 218 N HA 0.083 4.898 4.740 0.126 0.000 0.252 218 N C 0.349 175.909 175.510 0.084 0.000 1.269 218 N CA -0.077 53.047 53.050 0.123 0.000 0.799 218 N CB 0.662 39.215 38.487 0.110 0.000 1.173 218 N HN 0.143 nan 8.380 nan 0.000 0.516 219 L N 2.535 123.794 121.223 0.060 0.000 2.083 219 L HA 0.172 4.587 4.340 0.126 0.000 0.209 219 L C 1.933 178.848 176.870 0.074 0.000 1.083 219 L CA 2.181 57.035 54.840 0.022 0.000 0.752 219 L CB -0.738 41.248 42.059 -0.122 0.000 0.899 219 L HN 0.526 nan 8.230 nan 0.000 0.433 220 G N -1.146 107.695 108.800 0.068 0.000 2.446 220 G HA2 -0.350 3.686 3.960 0.126 0.000 0.217 220 G HA3 -0.350 3.686 3.960 0.126 0.000 0.217 220 G C 1.494 176.441 174.900 0.079 0.000 1.168 220 G CA 0.886 46.026 45.100 0.067 0.000 0.771 220 G HN 0.457 nan 8.290 nan 0.000 0.551 221 E N -0.028 120.218 120.200 0.076 0.000 2.150 221 E HA -0.062 4.363 4.350 0.126 0.000 0.193 221 E C 2.272 178.943 176.600 0.118 0.000 0.985 221 E CA 0.506 56.965 56.400 0.097 0.000 0.814 221 E CB -0.367 29.379 29.700 0.077 0.000 0.752 221 E HN 0.311 nan 8.360 nan 0.000 0.466 222 L N 0.944 122.228 121.223 0.102 0.000 2.056 222 L HA -0.073 4.342 4.340 0.126 0.000 0.207 222 L C 2.261 179.173 176.870 0.069 0.000 1.078 222 L CA 2.044 56.949 54.840 0.109 0.000 0.749 222 L CB -0.525 41.615 42.059 0.134 0.000 0.901 222 L HN 0.101 nan 8.230 nan 0.000 0.433 223 K N -1.709 118.712 120.400 0.035 0.000 2.097 223 K HA -0.255 4.140 4.320 0.126 0.000 0.205 223 K C 2.354 178.882 176.600 -0.120 0.000 1.050 223 K CA 1.395 57.566 56.287 -0.194 0.000 0.938 223 K CB -0.458 31.937 32.500 -0.176 0.000 0.718 223 K HN 0.592 nan 8.250 nan 0.000 0.442 224 H N 0.862 119.886 119.070 -0.077 0.000 2.389 224 H HA -0.058 4.576 4.556 0.131 0.000 0.299 224 H C 1.969 177.277 175.328 -0.033 0.000 1.081 224 H CA 1.406 57.424 56.048 -0.050 0.000 1.345 224 H CB 0.117 29.869 29.762 -0.018 0.000 1.393 224 H HN 0.218 nan 8.280 nan 0.000 0.520 225 L N 1.251 122.443 121.223 -0.052 0.000 2.156 225 L HA -0.076 4.340 4.340 0.126 0.000 0.208 225 L C 1.676 178.489 176.870 -0.094 0.000 1.095 225 L CA 0.581 55.376 54.840 -0.076 0.000 0.770 225 L CB -0.262 41.823 42.059 0.044 0.000 0.914 225 L HN 0.238 nan 8.230 nan 0.000 0.439 226 S N 0.000 115.647 115.700 -0.088 0.000 2.498 226 S HA 0.000 4.545 4.470 0.126 0.000 0.327 226 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 226 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517