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 3ir1_1_E DATA FIRST_RESID 43 DATA SEQUENCE KEIVFGTTVG DFGDMVKEQI QPELEKKGYT VKLVEFTDYV RPNLALAEGE DATA SEQUENCE LDINVFQHKP YLDDFKKEHN LDITEVFQVP TAPLGLYPGK LKSLEEVKDG DATA SEQUENCE STVSAPNDPS NFARVLVMLD ELGWIKLKDG INPLTASKAD IAENLKNIKI DATA SEQUENCE VELEAAQLPR SRADVDFAVV NGNYAISSGM KLTEALFQEP SFAYVNWSAV DATA SEQUENCE KTADKDSQWL KDVTEAYNSD AFKAYAHKRF EGYKSPAAW 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 43 K HA 0.000 nan 4.320 nan 0.000 0.191 43 K C 0.000 176.726 176.600 0.210 0.000 0.988 43 K CA 0.000 56.388 56.287 0.169 0.000 0.838 43 K CB 0.000 32.533 32.500 0.056 0.000 1.064 44 E N 1.052 121.288 120.200 0.060 0.000 2.134 44 E HA 0.625 4.976 4.350 0.001 0.000 0.278 44 E C -1.164 175.367 176.600 -0.116 0.000 0.959 44 E CA -0.591 55.817 56.400 0.015 0.000 0.783 44 E CB 0.803 30.500 29.700 -0.005 0.000 1.095 44 E HN 0.423 nan 8.360 nan 0.000 0.399 45 I N 4.926 125.432 120.570 -0.108 0.000 2.339 45 I HA 0.207 4.378 4.170 0.001 0.000 0.290 45 I C -0.616 175.437 176.117 -0.106 0.000 0.994 45 I CA -1.019 60.109 61.300 -0.287 0.000 1.191 45 I CB 1.767 39.592 38.000 -0.292 0.000 1.343 45 I HN 0.333 nan 8.210 nan 0.000 0.458 46 V N 7.223 127.017 119.914 -0.201 0.000 2.364 46 V HA 0.313 4.434 4.120 0.001 0.000 0.272 46 V C -0.190 175.875 176.094 -0.050 0.000 1.036 46 V CA -0.346 61.932 62.300 -0.037 0.000 0.880 46 V CB 0.624 32.419 31.823 -0.047 0.000 0.991 46 V HN 0.358 nan 8.190 nan 0.000 0.460 47 F N 2.441 122.419 119.950 0.047 0.000 2.397 47 F HA 0.761 5.289 4.527 0.001 0.000 0.331 47 F C 0.886 176.771 175.800 0.142 0.000 1.090 47 F CA -0.282 57.781 58.000 0.105 0.000 1.065 47 F CB 1.899 40.981 39.000 0.136 0.000 1.184 47 F HN 0.529 nan 8.300 nan 0.000 0.499 48 G N 0.719 109.735 108.800 0.360 0.000 2.666 48 G HA2 0.594 4.555 3.960 0.001 0.000 0.303 48 G HA3 0.594 4.555 3.960 0.001 0.000 0.303 48 G C -1.235 173.876 174.900 0.351 0.000 1.412 48 G CA -0.625 44.715 45.100 0.400 0.000 0.979 48 G HN 0.744 nan 8.290 nan 0.000 0.507 49 T N -1.503 113.293 114.554 0.404 0.000 2.841 49 T HA 0.765 5.116 4.350 0.001 0.000 0.296 49 T C 0.338 175.253 174.700 0.357 0.000 1.166 49 T CA -0.461 61.856 62.100 0.361 0.000 1.007 49 T CB 1.447 70.546 68.868 0.385 0.000 1.253 49 T HN 0.791 nan 8.240 nan 0.000 0.511 50 T N -0.085 114.682 114.554 0.355 0.000 2.868 50 T HA 0.533 4.884 4.350 0.001 0.000 0.292 50 T C 0.611 175.423 174.700 0.188 0.000 1.028 50 T CA -0.816 61.433 62.100 0.249 0.000 1.059 50 T CB 0.443 69.436 68.868 0.209 0.000 0.991 50 T HN 0.686 nan 8.240 nan 0.000 0.531 51 V N 2.543 122.527 119.914 0.117 0.000 2.763 51 V HA 0.480 4.601 4.120 0.001 0.000 0.306 51 V C 1.472 177.603 176.094 0.062 0.000 1.059 51 V CA 1.282 63.634 62.300 0.086 0.000 1.138 51 V CB -0.377 31.491 31.823 0.075 0.000 0.940 51 V HN 1.504 nan 8.190 nan 0.000 0.489 52 G N 4.207 113.051 108.800 0.073 0.000 2.594 52 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 52 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 52 G C 0.385 175.336 174.900 0.084 0.000 1.163 52 G CA 0.470 45.608 45.100 0.063 0.000 1.074 52 G HN 0.868 nan 8.290 nan 0.000 0.589 53 D N 0.449 120.863 120.400 0.024 0.000 2.126 53 D HA -0.136 4.505 4.640 0.001 0.000 0.190 53 D C 2.121 178.410 176.300 -0.019 0.000 1.001 53 D CA 2.626 56.636 54.000 0.017 0.000 0.841 53 D CB -0.678 40.059 40.800 -0.105 0.000 0.949 53 D HN 0.339 nan 8.370 nan 0.000 0.446 54 F N 1.244 121.250 119.950 0.093 0.000 2.216 54 F HA 0.149 4.677 4.527 0.001 0.000 0.300 54 F C 2.835 178.734 175.800 0.165 0.000 1.085 54 F CA 0.957 59.032 58.000 0.124 0.000 1.326 54 F CB -1.108 37.980 39.000 0.146 0.000 1.027 54 F HN 0.192 nan 8.300 nan 0.000 0.497 55 G N -0.332 108.652 108.800 0.306 0.000 2.402 55 G HA2 -0.190 3.771 3.960 0.001 0.000 0.216 55 G HA3 -0.190 3.771 3.960 0.001 0.000 0.216 55 G C 1.427 176.441 174.900 0.190 0.000 1.162 55 G CA 0.874 46.104 45.100 0.218 0.000 0.777 55 G HN 0.231 nan 8.290 nan 0.000 0.539 56 D N 0.662 121.205 120.400 0.238 0.000 2.144 56 D HA -0.087 4.554 4.640 0.001 0.000 0.199 56 D C 2.609 179.119 176.300 0.349 0.000 0.984 56 D CA 0.754 54.922 54.000 0.281 0.000 0.834 56 D CB -0.259 40.765 40.800 0.373 0.000 0.955 56 D HN 0.312 nan 8.370 nan 0.000 0.465 57 M N 0.346 120.205 119.600 0.432 0.000 2.108 57 M HA -0.158 4.323 4.480 0.001 0.000 0.261 57 M C 2.395 178.786 176.300 0.151 0.000 1.066 57 M CA 1.061 56.656 55.300 0.492 0.000 1.107 57 M CB -0.256 32.681 32.600 0.561 0.000 1.356 57 M HN -0.099 nan 8.290 nan 0.000 0.406 58 V N 0.543 120.488 119.914 0.052 0.000 2.261 58 V HA -0.270 3.851 4.120 0.001 0.000 0.246 58 V C 2.248 178.241 176.094 -0.168 0.000 1.047 58 V CA 1.852 64.025 62.300 -0.212 0.000 1.015 58 V CB -0.721 30.913 31.823 -0.315 0.000 0.642 58 V HN 0.444 nan 8.190 nan 0.000 0.446 59 K N 0.077 120.445 120.400 -0.053 0.000 2.026 59 K HA -0.186 4.135 4.320 0.001 0.000 0.208 59 K C 2.089 178.661 176.600 -0.047 0.000 1.048 59 K CA 1.876 58.142 56.287 -0.035 0.000 0.929 59 K CB -0.223 32.287 32.500 0.017 0.000 0.713 59 K HN 0.587 nan 8.250 nan 0.000 0.439 60 E N -0.116 120.069 120.200 -0.024 0.000 2.216 60 E HA -0.156 4.195 4.350 0.001 0.000 0.192 60 E C 1.841 178.277 176.600 -0.273 0.000 0.988 60 E CA 0.776 57.130 56.400 -0.076 0.000 0.834 60 E CB 0.230 29.968 29.700 0.064 0.000 0.772 60 E HN 0.152 nan 8.360 nan 0.000 0.479 61 Q N -0.566 119.014 119.800 -0.367 0.000 2.563 61 Q HA 0.106 4.447 4.340 0.001 0.000 0.236 61 Q C 1.795 177.638 176.000 -0.262 0.000 0.792 61 Q CA 0.086 55.628 55.803 -0.436 0.000 0.960 61 Q CB 0.334 28.542 28.738 -0.883 0.000 1.304 61 Q HN 0.046 nan 8.270 nan 0.000 0.566 62 I N 1.318 121.705 120.570 -0.305 0.000 2.252 62 I HA -0.209 3.962 4.170 0.001 0.000 0.245 62 I C 2.284 178.269 176.117 -0.219 0.000 1.102 62 I CA 1.555 62.634 61.300 -0.368 0.000 1.385 62 I CB -1.073 36.564 38.000 -0.605 0.000 1.064 62 I HN 0.470 nan 8.210 nan 0.000 0.414 63 Q N 1.215 120.894 119.800 -0.202 0.000 2.014 63 Q HA -0.178 4.163 4.340 0.001 0.000 0.207 63 Q C -0.535 175.439 176.000 -0.045 0.000 0.993 63 Q CA 2.561 58.303 55.803 -0.102 0.000 0.850 63 Q CB -0.771 27.913 28.738 -0.090 0.000 0.916 63 Q HN 0.287 nan 8.270 nan 0.000 0.417 64 P HA -0.170 nan 4.420 nan 0.000 0.216 64 P C 0.486 177.776 177.300 -0.016 0.000 1.150 64 P CA 1.491 64.571 63.100 -0.033 0.000 0.837 64 P CB -0.122 31.547 31.700 -0.052 0.000 0.786 65 E N -0.209 119.967 120.200 -0.039 0.000 2.077 65 E HA -0.119 4.232 4.350 0.001 0.000 0.193 65 E C 2.243 178.867 176.600 0.040 0.000 0.989 65 E CA 0.906 57.297 56.400 -0.016 0.000 0.800 65 E CB -0.509 29.160 29.700 -0.053 0.000 0.746 65 E HN 0.253 nan 8.360 nan 0.000 0.452 66 L N 0.712 121.972 121.223 0.061 0.000 2.156 66 L HA -0.132 4.209 4.340 0.001 0.000 0.208 66 L C 2.189 179.201 176.870 0.236 0.000 1.095 66 L CA 0.886 55.839 54.840 0.187 0.000 0.770 66 L CB -0.231 41.925 42.059 0.162 0.000 0.914 66 L HN 0.096 nan 8.230 nan 0.000 0.439 67 E N 0.526 120.806 120.200 0.133 0.000 2.204 67 E HA -0.213 4.138 4.350 0.001 0.000 0.195 67 E C 1.552 178.192 176.600 0.067 0.000 0.990 67 E CA 0.904 57.367 56.400 0.104 0.000 0.821 67 E CB 0.060 29.795 29.700 0.058 0.000 0.750 67 E HN 0.460 nan 8.360 nan 0.000 0.477 68 K N 0.411 120.847 120.400 0.059 0.000 2.551 68 K HA 0.021 4.341 4.320 0.001 0.000 0.192 68 K C 1.029 177.645 176.600 0.027 0.000 1.027 68 K CA 0.448 56.755 56.287 0.032 0.000 1.059 68 K CB 0.266 32.782 32.500 0.026 0.000 0.831 68 K HN -0.074 nan 8.250 nan 0.000 0.508 69 K N -0.276 120.151 120.400 0.045 0.000 2.438 69 K HA 0.114 4.435 4.320 0.001 0.000 0.205 69 K C 0.437 176.922 176.600 -0.191 0.000 1.033 69 K CA 0.227 56.501 56.287 -0.022 0.000 1.089 69 K CB 1.318 33.877 32.500 0.098 0.000 0.857 69 K HN 0.262 nan 8.250 nan 0.000 0.522 70 G N 1.027 109.765 108.800 -0.104 0.000 2.157 70 G HA2 -0.283 3.678 3.960 0.001 0.000 0.248 70 G HA3 -0.283 3.678 3.960 0.001 0.000 0.248 70 G C -0.312 174.506 174.900 -0.136 0.000 0.979 70 G CA -0.017 44.999 45.100 -0.139 0.000 0.650 70 G HN 0.203 nan 8.290 nan 0.000 0.529 71 Y N 1.259 121.587 120.300 0.046 0.000 2.307 71 Y HA 0.577 5.128 4.550 0.002 0.000 0.324 71 Y C 1.203 177.129 175.900 0.043 0.000 1.238 71 Y CA 0.117 58.249 58.100 0.053 0.000 1.280 71 Y CB 1.427 39.940 38.460 0.088 0.000 1.248 71 Y HN 0.281 nan 8.280 nan 0.000 0.508 72 T N -0.598 114.096 114.554 0.233 0.000 2.807 72 T HA 0.737 5.088 4.350 0.001 0.000 0.279 72 T C -0.953 173.828 174.700 0.134 0.000 0.993 72 T CA -0.816 61.364 62.100 0.134 0.000 0.970 72 T CB 0.975 69.893 68.868 0.084 0.000 0.950 72 T HN 0.328 nan 8.240 nan 0.000 0.441 73 V N 2.983 122.966 119.914 0.115 0.000 2.547 73 V HA 0.662 4.783 4.120 0.001 0.000 0.299 73 V C 0.032 176.193 176.094 0.110 0.000 1.040 73 V CA -0.877 61.507 62.300 0.140 0.000 0.913 73 V CB 1.764 33.654 31.823 0.112 0.000 0.992 73 V HN 1.036 nan 8.190 nan 0.000 0.449 74 K N 3.524 124.014 120.400 0.151 0.000 2.371 74 K HA 0.758 5.079 4.320 0.001 0.000 0.251 74 K C -1.995 174.707 176.600 0.169 0.000 0.934 74 K CA -0.750 55.603 56.287 0.111 0.000 0.798 74 K CB 2.112 34.654 32.500 0.071 0.000 1.204 74 K HN 0.506 nan 8.250 nan 0.000 0.427 75 L N 4.359 125.650 121.223 0.113 0.000 2.381 75 L HA 0.482 4.823 4.340 0.001 0.000 0.274 75 L C -1.785 175.126 176.870 0.068 0.000 0.988 75 L CA -0.551 54.369 54.840 0.134 0.000 0.824 75 L CB 2.014 44.126 42.059 0.088 0.000 1.263 75 L HN 0.412 nan 8.230 nan 0.000 0.410 76 V N 4.772 124.732 119.914 0.076 0.000 2.409 76 V HA 0.521 4.642 4.120 0.001 0.000 0.291 76 V C -0.184 175.814 176.094 -0.161 0.000 1.020 76 V CA -0.682 61.563 62.300 -0.091 0.000 0.848 76 V CB 1.520 33.279 31.823 -0.107 0.000 0.990 76 V HN 0.764 nan 8.190 nan 0.000 0.430 77 E N 3.580 123.615 120.200 -0.276 0.000 2.227 77 E HA 0.659 5.010 4.350 0.001 0.000 0.268 77 E C -1.541 174.751 176.600 -0.514 0.000 0.990 77 E CA -0.462 55.833 56.400 -0.175 0.000 0.856 77 E CB 2.241 31.918 29.700 -0.038 0.000 1.159 77 E HN 0.483 nan 8.360 nan 0.000 0.401 78 F N -0.465 119.480 119.950 -0.009 0.000 2.576 78 F HA 0.146 4.674 4.527 0.001 0.000 0.313 78 F C 1.453 177.254 175.800 0.001 0.000 1.078 78 F CA -0.689 57.289 58.000 -0.036 0.000 0.921 78 F CB 1.975 40.899 39.000 -0.127 0.000 1.232 78 F HN 0.457 nan 8.300 nan 0.000 0.459 79 T N -3.340 111.319 114.554 0.176 0.000 3.014 79 T HA 0.026 4.377 4.350 0.001 0.000 0.263 79 T C 0.243 175.053 174.700 0.184 0.000 1.078 79 T CA 0.682 62.875 62.100 0.156 0.000 1.135 79 T CB -0.297 68.623 68.868 0.088 0.000 0.895 79 T HN 0.602 nan 8.240 nan 0.000 0.480 80 D N -0.480 120.007 120.400 0.145 0.000 2.616 80 D HA 0.167 4.808 4.640 0.001 0.000 0.260 80 D C -0.196 176.169 176.300 0.108 0.000 1.158 80 D CA -0.971 53.078 54.000 0.082 0.000 1.085 80 D CB 0.573 41.417 40.800 0.074 0.000 1.222 80 D HN 0.043 nan 8.370 nan 0.000 0.626 81 Y N -1.232 119.123 120.300 0.092 0.000 2.444 81 Y HA 0.199 4.750 4.550 0.001 0.000 0.249 81 Y C 1.946 177.855 175.900 0.015 0.000 1.134 81 Y CA -0.294 57.842 58.100 0.060 0.000 1.261 81 Y CB 0.088 38.583 38.460 0.058 0.000 1.143 81 Y HN 0.152 nan 8.280 nan 0.000 0.523 82 V N -0.573 119.444 119.914 0.171 0.000 2.374 82 V HA -0.098 4.023 4.120 0.001 0.000 0.241 82 V C 2.441 178.467 176.094 -0.114 0.000 1.034 82 V CA 1.361 63.751 62.300 0.150 0.000 1.037 82 V CB -0.305 31.689 31.823 0.285 0.000 0.682 82 V HN 0.061 nan 8.190 nan 0.000 0.463 83 R N 1.193 121.614 120.500 -0.132 0.000 2.103 83 R HA -0.125 4.215 4.340 0.001 0.000 0.242 83 R C -0.263 175.676 176.300 -0.601 0.000 1.142 83 R CA 2.100 58.066 56.100 -0.223 0.000 0.960 83 R CB -1.819 28.457 30.300 -0.039 0.000 0.858 83 R HN 0.371 nan 8.270 nan 0.000 0.439 84 P HA -0.157 nan 4.420 nan 0.000 0.215 84 P C 0.519 177.396 177.300 -0.704 0.000 1.163 84 P CA 1.691 63.981 63.100 -1.350 0.000 0.894 84 P CB -0.160 30.380 31.700 -1.934 0.000 0.791 85 N N -1.106 117.286 118.700 -0.513 0.000 2.244 85 N HA -0.061 4.679 4.740 0.001 0.000 0.183 85 N C 1.731 177.169 175.510 -0.119 0.000 1.016 85 N CA 0.941 53.846 53.050 -0.243 0.000 0.866 85 N CB -0.708 37.599 38.487 -0.299 0.000 0.980 85 N HN 0.199 nan 8.380 nan 0.000 0.430 86 L N 0.378 121.525 121.223 -0.126 0.000 2.072 86 L HA -0.026 4.315 4.340 0.001 0.000 0.205 86 L C 2.393 179.235 176.870 -0.047 0.000 1.079 86 L CA 0.934 55.762 54.840 -0.019 0.000 0.752 86 L CB -0.487 41.578 42.059 0.010 0.000 0.906 86 L HN 0.079 nan 8.230 nan 0.000 0.436 87 A N -0.050 122.696 122.820 -0.124 0.000 1.933 87 A HA -0.176 4.145 4.320 0.001 0.000 0.218 87 A C 2.306 179.866 177.584 -0.040 0.000 1.175 87 A CA 1.261 53.264 52.037 -0.055 0.000 0.628 87 A CB -0.572 18.398 19.000 -0.050 0.000 0.814 87 A HN 0.361 nan 8.150 nan 0.000 0.444 88 L N -0.618 120.555 121.223 -0.084 0.000 1.988 88 L HA -0.159 4.181 4.340 0.001 0.000 0.207 88 L C 2.892 179.758 176.870 -0.007 0.000 1.071 88 L CA 1.696 56.510 54.840 -0.042 0.000 0.744 88 L CB -0.651 41.376 42.059 -0.053 0.000 0.893 88 L HN 0.414 nan 8.230 nan 0.000 0.433 89 A N -0.652 122.170 122.820 0.003 0.000 2.024 89 A HA -0.287 4.034 4.320 0.001 0.000 0.220 89 A C 2.130 179.728 177.584 0.024 0.000 1.164 89 A CA 1.905 53.957 52.037 0.025 0.000 0.643 89 A CB -0.574 18.453 19.000 0.046 0.000 0.806 89 A HN 0.654 nan 8.150 nan 0.000 0.451 90 E N -1.432 118.779 120.200 0.019 0.000 2.216 90 E HA 0.126 4.477 4.350 0.001 0.000 0.192 90 E C 1.251 177.862 176.600 0.019 0.000 0.988 90 E CA 0.787 57.200 56.400 0.022 0.000 0.834 90 E CB -0.164 29.551 29.700 0.024 0.000 0.772 90 E HN 0.720 nan 8.360 nan 0.000 0.479 91 G N 1.183 109.991 108.800 0.014 0.000 2.179 91 G HA2 -0.308 3.653 3.960 0.001 0.000 0.220 91 G HA3 -0.308 3.653 3.960 0.001 0.000 0.220 91 G C 0.679 175.581 174.900 0.004 0.000 0.990 91 G CA 0.399 45.504 45.100 0.008 0.000 0.646 91 G HN 0.426 nan 8.290 nan 0.000 0.517 92 E N -0.449 119.761 120.200 0.017 0.000 2.152 92 E HA 0.178 4.528 4.350 0.001 0.000 0.192 92 E C 0.979 177.595 176.600 0.026 0.000 0.983 92 E CA 0.442 56.861 56.400 0.031 0.000 0.818 92 E CB -0.007 29.733 29.700 0.067 0.000 0.758 92 E HN 0.614 nan 8.360 nan 0.000 0.467 93 L N 0.359 121.590 121.223 0.014 0.000 2.319 93 L HA 0.302 4.643 4.340 0.001 0.000 0.267 93 L C 0.287 177.122 176.870 -0.057 0.000 1.011 93 L CA -0.930 53.906 54.840 -0.007 0.000 0.818 93 L CB 1.675 43.747 42.059 0.021 0.000 1.316 93 L HN -0.134 nan 8.230 nan 0.000 0.432 94 D N 0.781 121.099 120.400 -0.136 0.000 2.338 94 D HA 0.306 4.946 4.640 0.001 0.000 0.208 94 D C -0.007 176.295 176.300 0.003 0.000 0.997 94 D CA 0.986 54.888 54.000 -0.164 0.000 0.880 94 D CB 1.895 42.337 40.800 -0.597 0.000 0.980 94 D HN 0.305 nan 8.370 nan 0.000 0.509 95 I N 0.857 121.362 120.570 -0.108 0.000 2.787 95 I HA 0.154 4.325 4.170 0.001 0.000 0.294 95 I C -1.974 174.100 176.117 -0.072 0.000 1.365 95 I CA -0.755 60.494 61.300 -0.084 0.000 1.029 95 I CB 2.025 39.943 38.000 -0.138 0.000 1.313 95 I HN -0.197 nan 8.210 nan 0.000 0.431 96 N N 6.020 124.707 118.700 -0.021 0.000 2.328 96 N HA 0.706 5.447 4.740 0.001 0.000 0.299 96 N C -1.895 173.647 175.510 0.053 0.000 1.179 96 N CA -0.658 52.432 53.050 0.067 0.000 0.793 96 N CB 2.359 40.873 38.487 0.046 0.000 1.366 96 N HN 0.217 nan 8.380 nan 0.000 0.493 97 V N 1.895 121.878 119.914 0.115 0.000 2.445 97 V HA 0.506 4.627 4.120 0.001 0.000 0.283 97 V C -0.987 175.033 176.094 -0.124 0.000 1.014 97 V CA -0.520 61.700 62.300 -0.134 0.000 0.852 97 V CB -0.170 31.560 31.823 -0.154 0.000 1.021 97 V HN 0.907 nan 8.190 nan 0.000 0.435 98 F N 2.483 122.163 119.950 -0.450 0.000 3.301 98 F HA 0.336 4.864 4.527 0.002 0.000 0.381 98 F C -0.091 175.515 175.800 -0.323 0.000 1.186 98 F CA -0.359 57.477 58.000 -0.275 0.000 0.840 98 F CB 0.047 38.999 39.000 -0.080 0.000 1.710 98 F HN 0.417 nan 8.300 nan 0.000 0.489 99 Q N 1.510 120.573 119.800 -1.227 0.000 2.484 99 Q HA 0.512 4.853 4.340 0.001 0.000 0.285 99 Q C -1.438 174.247 176.000 -0.525 0.000 1.097 99 Q CA -0.894 54.192 55.803 -1.195 0.000 0.802 99 Q CB 2.158 29.926 28.738 -1.617 0.000 1.444 99 Q HN 0.487 nan 8.270 nan 0.000 0.429 100 H N -1.162 117.766 119.070 -0.236 0.000 2.544 100 H HA 0.349 4.906 4.556 0.002 0.000 0.342 100 H C 0.562 175.905 175.328 0.025 0.000 1.185 100 H CA -0.886 55.184 56.048 0.037 0.000 1.264 100 H CB 1.233 31.096 29.762 0.169 0.000 1.607 100 H HN 0.832 nan 8.280 nan 0.000 0.550 101 K N 0.342 120.882 120.400 0.234 0.000 2.032 101 K HA -0.086 4.235 4.320 0.001 0.000 0.209 101 K C -0.917 175.714 176.600 0.052 0.000 1.048 101 K CA 1.536 57.780 56.287 -0.072 0.000 0.927 101 K CB -1.063 31.263 32.500 -0.290 0.000 0.712 101 K HN 0.488 nan 8.250 nan 0.000 0.441 102 P HA -0.169 nan 4.420 nan 0.000 0.216 102 P C 0.800 178.249 177.300 0.249 0.000 1.150 102 P CA 1.080 64.298 63.100 0.197 0.000 0.837 102 P CB -0.101 31.729 31.700 0.216 0.000 0.786 103 Y N -0.058 120.386 120.300 0.240 0.000 2.163 103 Y HA -0.164 4.387 4.550 0.001 0.000 0.288 103 Y C 2.188 178.074 175.900 -0.023 0.000 1.136 103 Y CA 1.293 59.389 58.100 -0.006 0.000 1.147 103 Y CB -0.932 37.241 38.460 -0.479 0.000 0.987 103 Y HN -0.221 nan 8.280 nan 0.000 0.509 104 L N -0.030 121.233 121.223 0.067 0.000 1.971 104 L HA -0.306 4.035 4.340 0.001 0.000 0.215 104 L C 1.904 178.770 176.870 -0.008 0.000 1.072 104 L CA 2.365 57.203 54.840 -0.003 0.000 0.758 104 L CB -0.673 41.318 42.059 -0.113 0.000 0.889 104 L HN 0.293 nan 8.230 nan 0.000 0.433 105 D N -0.130 120.246 120.400 -0.041 0.000 2.123 105 D HA -0.209 4.432 4.640 0.001 0.000 0.196 105 D C 1.778 178.059 176.300 -0.032 0.000 0.992 105 D CA 1.454 55.427 54.000 -0.045 0.000 0.833 105 D CB -0.299 40.466 40.800 -0.059 0.000 0.954 105 D HN 0.390 nan 8.370 nan 0.000 0.455 106 D N -0.432 119.941 120.400 -0.045 0.000 2.084 106 D HA -0.131 4.510 4.640 0.001 0.000 0.194 106 D C 1.794 178.052 176.300 -0.070 0.000 0.990 106 D CA 0.505 54.462 54.000 -0.073 0.000 0.826 106 D CB -0.455 40.280 40.800 -0.108 0.000 0.971 106 D HN 0.118 nan 8.370 nan 0.000 0.453 107 F N 1.319 121.129 119.950 -0.235 0.000 2.102 107 F HA -0.146 4.382 4.527 0.001 0.000 0.298 107 F C 2.212 178.036 175.800 0.040 0.000 1.105 107 F CA 1.422 59.366 58.000 -0.093 0.000 1.239 107 F CB 0.029 38.916 39.000 -0.188 0.000 0.991 107 F HN -0.183 nan 8.300 nan 0.000 0.474 108 K N 0.168 120.683 120.400 0.191 0.000 2.044 108 K HA -0.291 4.030 4.320 0.001 0.000 0.210 108 K C 2.257 178.867 176.600 0.017 0.000 1.049 108 K CA 2.061 58.414 56.287 0.111 0.000 0.927 108 K CB -0.258 32.269 32.500 0.044 0.000 0.713 108 K HN 0.190 nan 8.250 nan 0.000 0.443 109 K N 0.974 121.357 120.400 -0.028 0.000 2.002 109 K HA -0.204 4.117 4.320 0.001 0.000 0.209 109 K C 2.087 178.615 176.600 -0.119 0.000 1.048 109 K CA 1.688 57.937 56.287 -0.065 0.000 0.930 109 K CB -0.039 32.422 32.500 -0.065 0.000 0.714 109 K HN 0.118 nan 8.250 nan 0.000 0.438 110 E N -0.440 119.647 120.200 -0.188 0.000 2.153 110 E HA -0.191 4.160 4.350 0.001 0.000 0.194 110 E C 1.054 177.360 176.600 -0.489 0.000 0.988 110 E CA 0.968 57.166 56.400 -0.338 0.000 0.811 110 E CB 0.135 29.574 29.700 -0.435 0.000 0.746 110 E HN 0.498 nan 8.360 nan 0.000 0.466 111 H N -0.010 118.871 119.070 -0.315 0.000 2.549 111 H HA 0.127 4.684 4.556 0.001 0.000 0.279 111 H C -0.128 175.129 175.328 -0.118 0.000 1.018 111 H CA -0.090 55.802 56.048 -0.260 0.000 1.175 111 H CB 0.374 29.890 29.762 -0.410 0.000 1.485 111 H HN 0.100 nan 8.280 nan 0.000 0.543 112 N N 1.435 120.121 118.700 -0.024 0.000 2.650 112 N HA -0.183 4.558 4.740 0.001 0.000 0.272 112 N C -0.796 174.733 175.510 0.032 0.000 1.058 112 N CA 0.592 53.639 53.050 -0.006 0.000 0.765 112 N CB -1.280 37.193 38.487 -0.022 0.000 0.902 112 N HN 0.415 nan 8.380 nan 0.000 0.551 113 L N 0.231 121.486 121.223 0.054 0.000 2.346 113 L HA 0.373 4.714 4.340 0.001 0.000 0.276 113 L C 0.438 177.332 176.870 0.039 0.000 1.006 113 L CA -0.838 54.042 54.840 0.067 0.000 0.817 113 L CB 1.681 43.815 42.059 0.125 0.000 1.272 113 L HN -0.078 nan 8.230 nan 0.000 0.421 114 D N 4.750 125.166 120.400 0.027 0.000 2.619 114 D HA 0.342 4.983 4.640 0.001 0.000 0.224 114 D C -0.240 176.064 176.300 0.007 0.000 1.133 114 D CA 0.273 54.280 54.000 0.010 0.000 1.017 114 D CB 0.274 41.078 40.800 0.008 0.000 1.077 114 D HN 0.367 nan 8.370 nan 0.000 0.503 115 I N -2.700 117.871 120.570 0.002 0.000 3.042 115 I HA 0.721 4.892 4.170 0.001 0.000 0.310 115 I C -0.349 175.740 176.117 -0.048 0.000 1.117 115 I CA -0.724 60.568 61.300 -0.014 0.000 1.003 115 I CB 2.821 40.822 38.000 0.002 0.000 1.228 115 I HN -0.177 nan 8.210 nan 0.000 0.443 116 T N 1.254 115.762 114.554 -0.078 0.000 2.840 116 T HA 0.248 4.599 4.350 0.001 0.000 0.317 116 T C -1.271 173.329 174.700 -0.168 0.000 1.401 116 T CA -0.615 61.410 62.100 -0.126 0.000 1.028 116 T CB 1.607 70.406 68.868 -0.115 0.000 1.317 116 T HN 0.923 nan 8.240 nan 0.000 0.495 117 E N 2.715 122.763 120.200 -0.252 0.000 2.392 117 E HA 0.376 4.727 4.350 0.001 0.000 0.259 117 E C -0.232 176.264 176.600 -0.174 0.000 1.108 117 E CA -0.377 55.852 56.400 -0.285 0.000 0.916 117 E CB 1.185 30.504 29.700 -0.635 0.000 0.989 117 E HN 0.334 nan 8.360 nan 0.000 0.432 118 V N 0.530 120.394 119.914 -0.083 0.000 3.278 118 V HA 0.224 4.345 4.120 0.001 0.000 0.215 118 V C 0.091 176.332 176.094 0.246 0.000 1.287 118 V CA 0.841 63.138 62.300 -0.006 0.000 1.302 118 V CB -0.208 31.532 31.823 -0.138 0.000 1.228 118 V HN 0.715 nan 8.190 nan 0.000 0.523 119 F N -0.675 119.395 119.950 0.201 0.000 2.626 119 F HA 0.799 5.327 4.527 0.001 0.000 0.311 119 F C -0.597 175.049 175.800 -0.257 0.000 1.088 119 F CA -1.367 56.646 58.000 0.021 0.000 0.949 119 F CB 0.993 39.957 39.000 -0.060 0.000 1.322 119 F HN -0.044 nan 8.300 nan 0.000 0.461 120 Q N 1.214 120.783 119.800 -0.385 0.000 2.212 120 Q HA 0.723 5.064 4.340 0.001 0.000 0.238 120 Q C -0.770 175.090 176.000 -0.233 0.000 0.955 120 Q CA -1.166 54.241 55.803 -0.660 0.000 0.906 120 Q CB 2.474 30.628 28.738 -0.972 0.000 1.215 120 Q HN 0.741 nan 8.270 nan 0.000 0.478 121 V N -2.424 117.340 119.914 -0.250 0.000 3.078 121 V HA 0.564 4.685 4.120 0.001 0.000 0.311 121 V C -2.822 173.268 176.094 -0.007 0.000 1.138 121 V CA -3.058 59.230 62.300 -0.019 0.000 1.007 121 V CB 1.596 33.457 31.823 0.063 0.000 1.045 121 V HN 0.558 nan 8.190 nan 0.000 0.432 122 P HA 0.258 nan 4.420 nan 0.000 0.262 122 P C -0.421 177.082 177.300 0.338 0.000 1.182 122 P CA 0.799 63.989 63.100 0.151 0.000 0.761 122 P CB 0.258 32.081 31.700 0.205 0.000 0.795 123 T N 2.132 116.806 114.554 0.200 0.000 2.861 123 T HA 0.575 4.926 4.350 0.001 0.000 0.287 123 T C -0.313 174.090 174.700 -0.496 0.000 1.003 123 T CA -0.513 61.601 62.100 0.024 0.000 0.977 123 T CB 1.527 70.422 68.868 0.046 0.000 0.996 123 T HN 0.284 nan 8.240 nan 0.000 0.448 124 A N 5.437 127.682 122.820 -0.958 0.000 2.451 124 A HA 0.517 4.838 4.320 0.001 0.000 0.266 124 A C -1.978 175.338 177.584 -0.447 0.000 1.119 124 A CA -1.143 50.240 52.037 -1.089 0.000 0.786 124 A CB -0.412 18.055 19.000 -0.889 0.000 1.061 124 A HN 0.532 nan 8.150 nan 0.000 0.503 125 P HA 0.138 nan 4.420 nan 0.000 0.272 125 P C -0.293 176.915 177.300 -0.153 0.000 1.223 125 P CA -0.328 62.631 63.100 -0.235 0.000 0.784 125 P CB 0.699 32.249 31.700 -0.250 0.000 0.923 126 L N 2.177 123.313 121.223 -0.146 0.000 2.426 126 L HA 0.571 4.912 4.340 0.001 0.000 0.271 126 L C 0.389 177.192 176.870 -0.112 0.000 1.169 126 L CA 0.767 55.557 54.840 -0.083 0.000 0.836 126 L CB 0.078 42.059 42.059 -0.129 0.000 1.112 126 L HN 0.640 nan 8.230 nan 0.000 0.465 127 G N 4.154 112.944 108.800 -0.017 0.000 2.672 127 G HA2 0.524 4.485 3.960 0.001 0.000 0.292 127 G HA3 0.524 4.485 3.960 0.001 0.000 0.292 127 G C -2.159 172.647 174.900 -0.157 0.000 1.375 127 G CA -0.776 44.190 45.100 -0.224 0.000 0.890 127 G HN 0.657 nan 8.290 nan 0.000 0.476 128 L N 0.911 121.985 121.223 -0.249 0.000 2.265 128 L HA 0.715 5.056 4.340 0.001 0.000 0.289 128 L C -1.313 175.463 176.870 -0.156 0.000 1.033 128 L CA -1.113 53.687 54.840 -0.066 0.000 0.814 128 L CB 0.216 42.229 42.059 -0.076 0.000 1.203 128 L HN 0.499 nan 8.230 nan 0.000 0.423 129 Y N 4.751 125.137 120.300 0.144 0.000 2.528 129 Y HA 0.614 5.165 4.550 0.002 0.000 0.335 129 Y C -2.040 174.010 175.900 0.250 0.000 1.093 129 Y CA -2.556 55.641 58.100 0.161 0.000 1.134 129 Y CB 0.874 39.397 38.460 0.105 0.000 1.253 129 Y HN 0.544 nan 8.280 nan 0.000 0.478 130 P HA 0.109 nan 4.420 nan 0.000 0.268 130 P C -0.157 177.226 177.300 0.138 0.000 1.205 130 P CA 0.377 63.631 63.100 0.258 0.000 0.771 130 P CB 0.968 32.775 31.700 0.178 0.000 0.858 131 G N 2.257 111.040 108.800 -0.029 0.000 3.267 131 G HA2 0.114 4.074 3.960 0.001 0.000 0.200 131 G HA3 0.114 4.074 3.960 0.001 0.000 0.200 131 G C 0.602 175.431 174.900 -0.119 0.000 1.603 131 G CA -0.262 44.805 45.100 -0.055 0.000 0.753 131 G HN 0.281 nan 8.290 nan 0.000 0.755 132 K N -0.468 119.829 120.400 -0.170 0.000 2.288 132 K HA 0.223 4.544 4.320 0.001 0.000 0.201 132 K C 0.522 177.003 176.600 -0.199 0.000 1.048 132 K CA 0.326 56.526 56.287 -0.146 0.000 0.956 132 K CB -0.109 32.316 32.500 -0.125 0.000 0.746 132 K HN 0.095 nan 8.250 nan 0.000 0.461 133 L N 0.709 121.703 121.223 -0.381 0.000 2.322 133 L HA 0.192 4.533 4.340 0.001 0.000 0.279 133 L C 0.719 177.438 176.870 -0.251 0.000 1.036 133 L CA -0.452 54.151 54.840 -0.395 0.000 0.807 133 L CB 1.534 43.163 42.059 -0.717 0.000 1.226 133 L HN -0.199 nan 8.230 nan 0.000 0.433 134 K N 0.477 120.846 120.400 -0.051 0.000 2.356 134 K HA 0.093 4.414 4.320 0.001 0.000 0.195 134 K C 0.280 176.980 176.600 0.168 0.000 1.037 134 K CA 0.118 56.440 56.287 0.058 0.000 1.014 134 K CB 0.488 33.014 32.500 0.043 0.000 0.815 134 K HN 0.544 nan 8.250 nan 0.000 0.507 135 S N -1.313 114.532 115.700 0.241 0.000 2.579 135 S HA 0.301 4.772 4.470 0.001 0.000 0.272 135 S C 0.586 175.424 174.600 0.396 0.000 1.141 135 S CA -0.826 57.538 58.200 0.274 0.000 0.843 135 S CB 0.632 63.925 63.200 0.156 0.000 1.122 135 S HN 0.012 nan 8.310 nan 0.000 0.468 136 L N 1.758 123.151 121.223 0.283 0.000 2.079 136 L HA -0.033 4.308 4.340 0.001 0.000 0.210 136 L C 2.601 179.601 176.870 0.216 0.000 1.081 136 L CA 1.940 56.928 54.840 0.247 0.000 0.752 136 L CB -0.447 41.695 42.059 0.139 0.000 0.896 136 L HN 0.930 nan 8.230 nan 0.000 0.433 137 E N 0.639 120.932 120.200 0.154 0.000 2.401 137 E HA -0.214 4.137 4.350 0.001 0.000 0.199 137 E C 1.520 178.170 176.600 0.084 0.000 1.023 137 E CA 0.807 57.265 56.400 0.098 0.000 0.859 137 E CB 0.141 29.884 29.700 0.072 0.000 0.780 137 E HN 0.522 nan 8.360 nan 0.000 0.523 138 E N 0.173 120.459 120.200 0.144 0.000 2.489 138 E HA 0.018 4.369 4.350 0.001 0.000 0.193 138 E C 0.083 176.740 176.600 0.095 0.000 1.057 138 E CA -0.049 56.418 56.400 0.111 0.000 0.866 138 E CB 0.613 30.381 29.700 0.113 0.000 0.916 138 E HN 0.120 nan 8.360 nan 0.000 0.500 139 V N 1.765 121.713 119.914 0.057 0.000 2.901 139 V HA -0.019 4.102 4.120 0.001 0.000 0.307 139 V C 0.457 176.442 176.094 -0.181 0.000 1.084 139 V CA 0.114 62.319 62.300 -0.158 0.000 1.184 139 V CB 0.238 31.558 31.823 -0.838 0.000 0.941 139 V HN 0.035 nan 8.190 nan 0.000 0.493 140 K N 1.204 121.504 120.400 -0.167 0.000 2.400 140 K HA 0.437 4.758 4.320 0.001 0.000 0.246 140 K C -0.987 175.523 176.600 -0.150 0.000 0.995 140 K CA -0.939 55.271 56.287 -0.129 0.000 0.840 140 K CB 1.656 34.111 32.500 -0.075 0.000 1.293 140 K HN 0.670 nan 8.250 nan 0.000 0.445 141 D N 0.228 120.562 120.400 -0.111 0.000 2.425 141 D HA 0.192 4.833 4.640 0.001 0.000 0.247 141 D C 1.125 177.387 176.300 -0.063 0.000 1.147 141 D CA 1.249 55.195 54.000 -0.091 0.000 0.879 141 D CB 0.713 41.476 40.800 -0.061 0.000 1.179 141 D HN 0.767 nan 8.370 nan 0.000 0.456 142 G N 1.821 110.591 108.800 -0.049 0.000 2.175 142 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 142 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 142 G C 0.577 175.468 174.900 -0.014 0.000 0.982 142 G CA 0.154 45.241 45.100 -0.022 0.000 0.641 142 G HN 0.517 nan 8.290 nan 0.000 0.527 143 S N 1.235 116.914 115.700 -0.034 0.000 2.568 143 S HA 0.494 4.964 4.470 0.001 0.000 0.282 143 S C 0.915 175.557 174.600 0.070 0.000 1.338 143 S CA 0.710 58.914 58.200 0.007 0.000 1.045 143 S CB 0.837 64.039 63.200 0.003 0.000 0.873 143 S HN 1.138 nan 8.310 nan 0.000 0.516 144 T N -0.070 114.539 114.554 0.092 0.000 2.875 144 T HA 0.663 5.014 4.350 0.001 0.000 0.284 144 T C -0.528 174.297 174.700 0.209 0.000 0.995 144 T CA -0.756 61.416 62.100 0.119 0.000 1.060 144 T CB 0.910 69.822 68.868 0.073 0.000 0.967 144 T HN 0.246 nan 8.240 nan 0.000 0.476 145 V N 3.098 123.140 119.914 0.214 0.000 2.569 145 V HA 0.488 4.609 4.120 0.001 0.000 0.301 145 V C 0.272 176.479 176.094 0.188 0.000 1.044 145 V CA -1.017 61.439 62.300 0.260 0.000 0.874 145 V CB 1.909 33.903 31.823 0.283 0.000 1.002 145 V HN 1.223 nan 8.190 nan 0.000 0.424 146 S N 3.773 119.578 115.700 0.175 0.000 2.565 146 S HA 0.885 5.356 4.470 0.001 0.000 0.274 146 S C -0.091 174.597 174.600 0.147 0.000 1.309 146 S CA -0.016 58.271 58.200 0.145 0.000 1.043 146 S CB 1.818 65.087 63.200 0.115 0.000 0.939 146 S HN 1.476 nan 8.310 nan 0.000 0.504 147 A N 2.449 125.367 122.820 0.164 0.000 2.556 147 A HA 0.884 5.205 4.320 0.001 0.000 0.294 147 A C -3.061 174.658 177.584 0.224 0.000 1.091 147 A CA -2.061 50.085 52.037 0.181 0.000 0.704 147 A CB 1.170 20.280 19.000 0.184 0.000 1.300 147 A HN 0.662 nan 8.150 nan 0.000 0.406 148 P HA 0.143 nan 4.420 nan 0.000 0.275 148 P C -0.392 177.086 177.300 0.297 0.000 1.228 148 P CA -0.079 63.170 63.100 0.248 0.000 0.786 148 P CB 0.696 32.564 31.700 0.280 0.000 0.927 149 N N 0.303 119.128 118.700 0.209 0.000 2.383 149 N HA -0.037 4.703 4.740 0.001 0.000 0.192 149 N C -0.150 175.442 175.510 0.137 0.000 1.141 149 N CA -0.015 53.116 53.050 0.136 0.000 0.851 149 N CB -0.434 38.100 38.487 0.079 0.000 0.976 149 N HN 0.360 nan 8.380 nan 0.000 0.465 150 D N -0.116 120.430 120.400 0.242 0.000 2.181 150 D HA 0.173 4.814 4.640 0.001 0.000 0.248 150 D C -1.824 174.629 176.300 0.255 0.000 1.020 150 D CA -1.589 52.562 54.000 0.251 0.000 0.891 150 D CB 2.504 43.540 40.800 0.393 0.000 1.187 150 D HN -0.102 nan 8.370 nan 0.000 0.443 151 P HA -0.259 nan 4.420 nan 0.000 0.215 151 P C 1.557 179.012 177.300 0.257 0.000 1.157 151 P CA 1.751 64.966 63.100 0.191 0.000 0.874 151 P CB 0.029 31.788 31.700 0.099 0.000 0.790 152 S N -0.876 114.979 115.700 0.259 0.000 2.399 152 S HA -0.106 4.365 4.470 0.001 0.000 0.231 152 S C 1.932 176.717 174.600 0.308 0.000 1.022 152 S CA 1.007 59.396 58.200 0.316 0.000 0.983 152 S CB -1.168 62.282 63.200 0.416 0.000 0.803 152 S HN 0.096 nan 8.310 nan 0.000 0.480 153 N N 0.256 119.156 118.700 0.332 0.000 2.368 153 N HA 0.128 4.869 4.740 0.001 0.000 0.176 153 N C 1.292 176.904 175.510 0.169 0.000 1.021 153 N CA 0.692 53.875 53.050 0.221 0.000 0.888 153 N CB -0.391 38.273 38.487 0.295 0.000 0.995 153 N HN 0.492 nan 8.380 nan 0.000 0.437 154 F N 2.524 122.539 119.950 0.108 0.000 2.171 154 F HA -0.074 4.454 4.527 0.002 0.000 0.300 154 F C 2.276 178.106 175.800 0.049 0.000 1.090 154 F CA 1.100 59.148 58.000 0.080 0.000 1.293 154 F CB -0.237 38.816 39.000 0.088 0.000 1.013 154 F HN -0.020 nan 8.300 nan 0.000 0.486 155 A N 0.847 123.755 122.820 0.148 0.000 1.940 155 A HA -0.224 4.097 4.320 0.001 0.000 0.219 155 A C 2.351 179.886 177.584 -0.082 0.000 1.176 155 A CA 1.761 53.826 52.037 0.047 0.000 0.631 155 A CB -0.738 18.343 19.000 0.135 0.000 0.814 155 A HN 0.452 nan 8.150 nan 0.000 0.446 156 R N -0.671 119.749 120.500 -0.133 0.000 2.120 156 R HA -0.094 4.247 4.340 0.001 0.000 0.234 156 R C 2.006 178.189 176.300 -0.194 0.000 1.123 156 R CA 1.459 57.426 56.100 -0.222 0.000 0.975 156 R CB -0.619 29.428 30.300 -0.421 0.000 0.866 156 R HN 0.451 nan 8.270 nan 0.000 0.446 157 V N 1.651 121.422 119.914 -0.238 0.000 2.358 157 V HA -0.213 3.908 4.120 0.001 0.000 0.246 157 V C 2.394 178.331 176.094 -0.263 0.000 1.047 157 V CA 1.552 63.700 62.300 -0.254 0.000 1.035 157 V CB -0.439 31.186 31.823 -0.331 0.000 0.658 157 V HN 0.262 nan 8.190 nan 0.000 0.452 158 L N -0.447 120.583 121.223 -0.321 0.000 2.046 158 L HA -0.147 4.194 4.340 0.001 0.000 0.208 158 L C 2.511 179.304 176.870 -0.129 0.000 1.077 158 L CA 1.139 55.851 54.840 -0.213 0.000 0.747 158 L CB -0.737 41.218 42.059 -0.174 0.000 0.896 158 L HN 0.200 nan 8.230 nan 0.000 0.432 159 V N -0.223 119.628 119.914 -0.104 0.000 2.295 159 V HA -0.361 3.760 4.120 0.001 0.000 0.246 159 V C 2.468 178.513 176.094 -0.082 0.000 1.049 159 V CA 2.125 64.388 62.300 -0.062 0.000 1.024 159 V CB -0.371 31.439 31.823 -0.021 0.000 0.648 159 V HN 0.450 nan 8.190 nan 0.000 0.447 160 M N -0.693 118.847 119.600 -0.099 0.000 2.108 160 M HA -0.192 4.289 4.480 0.001 0.000 0.261 160 M C 2.085 178.211 176.300 -0.289 0.000 1.066 160 M CA 1.993 57.233 55.300 -0.101 0.000 1.107 160 M CB -0.181 32.377 32.600 -0.070 0.000 1.356 160 M HN 0.260 nan 8.290 nan 0.000 0.406 161 L N -0.270 120.788 121.223 -0.275 0.000 2.083 161 L HA -0.247 4.094 4.340 0.001 0.000 0.209 161 L C 2.387 179.109 176.870 -0.247 0.000 1.083 161 L CA 1.490 56.139 54.840 -0.319 0.000 0.752 161 L CB -1.041 40.940 42.059 -0.130 0.000 0.899 161 L HN 0.488 nan 8.230 nan 0.000 0.433 162 D N 0.436 120.741 120.400 -0.159 0.000 2.117 162 D HA -0.206 4.435 4.640 0.001 0.000 0.198 162 D C 1.767 177.979 176.300 -0.147 0.000 0.982 162 D CA 1.250 55.187 54.000 -0.105 0.000 0.828 162 D CB 0.172 40.935 40.800 -0.061 0.000 0.967 162 D HN 0.444 nan 8.370 nan 0.000 0.464 163 E N 0.010 120.098 120.200 -0.188 0.000 2.204 163 E HA -0.093 4.258 4.350 0.001 0.000 0.195 163 E C 2.220 178.599 176.600 -0.369 0.000 0.990 163 E CA 0.390 56.668 56.400 -0.203 0.000 0.821 163 E CB 0.099 29.732 29.700 -0.112 0.000 0.750 163 E HN 0.379 nan 8.360 nan 0.000 0.477 164 L N -0.585 120.295 121.223 -0.571 0.000 2.509 164 L HA 0.113 4.454 4.340 0.001 0.000 0.222 164 L C 1.447 178.104 176.870 -0.354 0.000 1.123 164 L CA 0.418 54.825 54.840 -0.723 0.000 0.856 164 L CB 0.085 41.333 42.059 -1.351 0.000 0.985 164 L HN 0.319 nan 8.230 nan 0.000 0.456 165 G N -1.382 107.305 108.800 -0.189 0.000 2.159 165 G HA2 -0.264 3.696 3.960 0.001 0.000 0.256 165 G HA3 -0.264 3.696 3.960 0.001 0.000 0.256 165 G C 0.359 175.378 174.900 0.199 0.000 0.977 165 G CA 0.196 45.303 45.100 0.010 0.000 0.652 165 G HN 0.302 nan 8.290 nan 0.000 0.531 166 W N 0.432 121.656 121.300 -0.127 0.000 2.584 166 W HA 0.459 5.119 4.660 0.001 0.000 0.264 166 W C 1.721 178.199 176.519 -0.068 0.000 1.264 166 W CA 0.789 58.073 57.345 -0.102 0.000 1.306 166 W CB -0.339 29.043 29.460 -0.129 0.000 1.110 166 W HN 0.652 nan 8.180 nan 0.000 0.606 167 I N -2.393 118.263 120.570 0.143 0.000 3.279 167 I HA 0.658 4.829 4.170 0.001 0.000 0.315 167 I C -0.954 175.182 176.117 0.032 0.000 1.187 167 I CA -1.596 59.749 61.300 0.074 0.000 0.953 167 I CB 2.283 40.317 38.000 0.057 0.000 1.279 167 I HN -0.387 nan 8.210 nan 0.000 0.465 168 K N 3.011 123.426 120.400 0.025 0.000 2.545 168 K HA 0.615 4.936 4.320 0.001 0.000 0.252 168 K C -1.897 174.711 176.600 0.013 0.000 0.948 168 K CA -0.388 55.907 56.287 0.013 0.000 0.827 168 K CB 1.361 33.870 32.500 0.015 0.000 1.128 168 K HN 0.778 nan 8.250 nan 0.000 0.429 169 L N 3.933 125.160 121.223 0.007 0.000 2.395 169 L HA 0.388 4.729 4.340 0.001 0.000 0.269 169 L C 0.413 177.291 176.870 0.014 0.000 1.133 169 L CA -0.777 54.070 54.840 0.012 0.000 0.812 169 L CB 0.948 43.011 42.059 0.007 0.000 1.125 169 L HN 0.569 nan 8.230 nan 0.000 0.452 170 K N 1.511 121.922 120.400 0.018 0.000 2.436 170 K HA 0.052 4.373 4.320 0.001 0.000 0.275 170 K C -0.640 175.968 176.600 0.014 0.000 0.999 170 K CA -0.456 55.840 56.287 0.016 0.000 0.980 170 K CB 0.325 32.836 32.500 0.019 0.000 0.919 170 K HN 0.421 nan 8.250 nan 0.000 0.484 171 D N 0.610 121.017 120.400 0.012 0.000 2.399 171 D HA 0.063 4.704 4.640 0.001 0.000 0.241 171 D C 1.316 177.623 176.300 0.011 0.000 1.133 171 D CA 0.967 54.974 54.000 0.010 0.000 0.890 171 D CB 1.182 41.987 40.800 0.008 0.000 1.201 171 D HN 0.791 nan 8.370 nan 0.000 0.432 172 G N 0.830 109.637 108.800 0.011 0.000 2.212 172 G HA2 -0.270 3.691 3.960 0.001 0.000 0.266 172 G HA3 -0.270 3.691 3.960 0.001 0.000 0.266 172 G C 0.688 175.596 174.900 0.012 0.000 0.978 172 G CA 0.437 45.543 45.100 0.010 0.000 0.632 172 G HN 0.596 nan 8.290 nan 0.000 0.537 173 I N -0.238 120.342 120.570 0.016 0.000 2.938 173 I HA 0.401 4.571 4.170 0.001 0.000 0.285 173 I C 0.171 176.300 176.117 0.021 0.000 1.182 173 I CA -0.936 60.376 61.300 0.020 0.000 1.388 173 I CB 0.267 38.282 38.000 0.025 0.000 1.390 173 I HN 0.073 nan 8.210 nan 0.000 0.600 174 N N 7.142 125.856 118.700 0.023 0.000 2.416 174 N HA 0.157 4.898 4.740 0.001 0.000 0.265 174 N C -1.653 173.879 175.510 0.035 0.000 1.195 174 N CA -1.893 51.170 53.050 0.023 0.000 0.943 174 N CB 0.666 39.165 38.487 0.021 0.000 1.115 174 N HN 0.434 nan 8.380 nan 0.000 0.481 175 P HA -0.155 nan 4.420 nan 0.000 0.218 175 P C 1.365 178.715 177.300 0.083 0.000 1.148 175 P CA 1.051 64.181 63.100 0.051 0.000 0.822 175 P CB 0.379 32.108 31.700 0.048 0.000 0.784 176 L N -0.278 120.989 121.223 0.073 0.000 2.376 176 L HA -0.030 4.311 4.340 0.001 0.000 0.219 176 L C 1.900 178.840 176.870 0.117 0.000 1.133 176 L CA 1.849 56.753 54.840 0.107 0.000 0.816 176 L CB -1.137 40.940 42.059 0.031 0.000 0.933 176 L HN 0.166 nan 8.230 nan 0.000 0.449 177 T N -3.842 110.764 114.554 0.087 0.000 3.145 177 T HA 0.436 4.787 4.350 0.001 0.000 0.281 177 T C 0.669 175.429 174.700 0.099 0.000 1.003 177 T CA -0.074 62.081 62.100 0.091 0.000 0.901 177 T CB 0.186 69.090 68.868 0.061 0.000 1.112 177 T HN 0.117 nan 8.240 nan 0.000 0.535 178 A N 2.161 125.038 122.820 0.095 0.000 2.580 178 A HA 0.499 4.819 4.320 0.001 0.000 0.244 178 A C 0.812 178.483 177.584 0.146 0.000 1.045 178 A CA 0.220 52.311 52.037 0.090 0.000 0.761 178 A CB -0.287 18.747 19.000 0.057 0.000 0.962 178 A HN 0.996 nan 8.150 nan 0.000 0.512 179 S N 1.752 117.541 115.700 0.148 0.000 2.697 179 S HA 0.532 5.002 4.470 0.001 0.000 0.289 179 S C 0.606 175.327 174.600 0.201 0.000 1.149 179 S CA -0.618 57.715 58.200 0.220 0.000 0.850 179 S CB 1.270 64.556 63.200 0.143 0.000 1.151 179 S HN 0.591 nan 8.310 nan 0.000 0.491 180 K N 0.259 120.803 120.400 0.241 0.000 2.211 180 K HA -0.076 4.245 4.320 0.001 0.000 0.204 180 K C 2.136 178.799 176.600 0.105 0.000 1.047 180 K CA 1.355 57.752 56.287 0.182 0.000 0.935 180 K CB -0.644 31.955 32.500 0.165 0.000 0.728 180 K HN 0.684 nan 8.250 nan 0.000 0.452 181 A N 1.678 124.547 122.820 0.083 0.000 2.067 181 A HA -0.155 4.166 4.320 0.001 0.000 0.219 181 A C 1.304 178.920 177.584 0.052 0.000 1.158 181 A CA 1.449 53.519 52.037 0.056 0.000 0.661 181 A CB -0.116 18.910 19.000 0.043 0.000 0.801 181 A HN 0.183 nan 8.150 nan 0.000 0.452 182 D N -0.299 120.138 120.400 0.062 0.000 2.349 182 D HA 0.099 4.740 4.640 0.001 0.000 0.224 182 D C 0.244 176.570 176.300 0.044 0.000 1.029 182 D CA 0.250 54.279 54.000 0.049 0.000 0.879 182 D CB 0.001 40.832 40.800 0.052 0.000 0.906 182 D HN 0.447 nan 8.370 nan 0.000 0.528 183 I N 1.295 121.896 120.570 0.051 0.000 2.436 183 I HA 0.041 4.212 4.170 0.001 0.000 0.289 183 I C 1.479 177.617 176.117 0.035 0.000 1.083 183 I CA -0.393 60.933 61.300 0.044 0.000 1.372 183 I CB 1.619 39.652 38.000 0.055 0.000 1.408 183 I HN -0.151 nan 8.210 nan 0.000 0.516 184 A N 6.125 128.962 122.820 0.028 0.000 1.903 184 A HA 0.076 4.397 4.320 0.001 0.000 0.213 184 A C 0.569 178.167 177.584 0.023 0.000 1.185 184 A CA 0.893 52.943 52.037 0.023 0.000 0.628 184 A CB 0.046 19.057 19.000 0.018 0.000 0.830 184 A HN 0.774 nan 8.150 nan 0.000 0.446 185 E N -1.044 119.171 120.200 0.025 0.000 2.343 185 E HA 0.294 4.645 4.350 0.001 0.000 0.278 185 E C -1.542 175.078 176.600 0.033 0.000 0.910 185 E CA -0.826 55.589 56.400 0.026 0.000 0.757 185 E CB 1.016 30.729 29.700 0.021 0.000 1.218 185 E HN 0.120 nan 8.360 nan 0.000 0.435 186 N N 3.290 122.010 118.700 0.034 0.000 3.194 186 N HA 0.165 4.906 4.740 0.001 0.000 0.271 186 N C 0.537 176.066 175.510 0.031 0.000 1.308 186 N CA -0.125 52.950 53.050 0.041 0.000 1.042 186 N CB 0.148 38.661 38.487 0.042 0.000 1.310 186 N HN 0.636 nan 8.380 nan 0.000 0.502 187 L N 0.223 121.467 121.223 0.034 0.000 2.064 187 L HA -0.218 4.123 4.340 0.001 0.000 0.216 187 L C 1.322 178.190 176.870 -0.002 0.000 1.077 187 L CA 1.208 56.061 54.840 0.021 0.000 0.766 187 L CB -0.211 41.869 42.059 0.034 0.000 0.890 187 L HN 0.236 nan 8.230 nan 0.000 0.435 188 K N -0.146 120.249 120.400 -0.008 0.000 2.440 188 K HA 0.088 4.409 4.320 0.001 0.000 0.206 188 K C 0.234 176.804 176.600 -0.051 0.000 1.025 188 K CA -0.245 55.999 56.287 -0.072 0.000 1.135 188 K CB -0.203 32.182 32.500 -0.192 0.000 0.856 188 K HN 0.151 nan 8.250 nan 0.000 0.502 189 N N 1.746 120.440 118.700 -0.010 0.000 2.714 189 N HA -0.188 4.553 4.740 0.001 0.000 0.252 189 N C -0.614 174.903 175.510 0.011 0.000 1.014 189 N CA 0.207 53.259 53.050 0.004 0.000 0.735 189 N CB -1.009 37.474 38.487 -0.007 0.000 0.924 189 N HN 0.147 nan 8.380 nan 0.000 0.540 190 I N 0.442 121.032 120.570 0.032 0.000 2.648 190 I HA 0.020 4.191 4.170 0.001 0.000 0.284 190 I C 0.827 176.991 176.117 0.079 0.000 1.153 190 I CA 0.353 61.690 61.300 0.061 0.000 1.426 190 I CB 0.723 38.797 38.000 0.124 0.000 1.381 190 I HN 0.109 nan 8.210 nan 0.000 0.571 191 K N 7.658 128.107 120.400 0.082 0.000 2.281 191 K HA 0.508 4.828 4.320 0.001 0.000 0.272 191 K C -0.381 176.290 176.600 0.118 0.000 1.048 191 K CA -0.463 55.876 56.287 0.087 0.000 0.898 191 K CB 1.479 34.018 32.500 0.065 0.000 1.128 191 K HN 0.440 nan 8.250 nan 0.000 0.460 192 I N 3.115 123.768 120.570 0.139 0.000 2.325 192 I HA 0.149 4.320 4.170 0.001 0.000 0.291 192 I C 0.015 176.234 176.117 0.170 0.000 1.019 192 I CA -1.016 60.389 61.300 0.175 0.000 1.302 192 I CB 1.189 39.329 38.000 0.234 0.000 1.401 192 I HN 0.039 nan 8.210 nan 0.000 0.485 193 V N 6.597 126.603 119.914 0.153 0.000 2.407 193 V HA 0.260 4.381 4.120 0.001 0.000 0.278 193 V C 0.119 176.300 176.094 0.145 0.000 1.037 193 V CA -0.647 61.728 62.300 0.124 0.000 0.900 193 V CB 1.262 33.141 31.823 0.094 0.000 0.983 193 V HN 0.686 nan 8.190 nan 0.000 0.459 194 E N 5.127 125.402 120.200 0.125 0.000 2.191 194 E HA 0.762 5.113 4.350 0.001 0.000 0.278 194 E C -1.131 175.519 176.600 0.084 0.000 0.972 194 E CA -0.496 55.981 56.400 0.129 0.000 0.804 194 E CB 2.080 31.838 29.700 0.096 0.000 1.110 194 E HN 0.491 nan 8.360 nan 0.000 0.394 195 L N 1.109 122.383 121.223 0.086 0.000 2.403 195 L HA 0.369 4.710 4.340 0.001 0.000 0.253 195 L C -0.126 176.773 176.870 0.048 0.000 1.045 195 L CA -1.292 53.576 54.840 0.048 0.000 0.845 195 L CB 1.607 43.681 42.059 0.025 0.000 1.447 195 L HN 0.332 nan 8.230 nan 0.000 0.411 196 E N 0.525 120.733 120.200 0.012 0.000 2.413 196 E HA 0.046 4.397 4.350 0.001 0.000 0.263 196 E C 0.701 177.263 176.600 -0.062 0.000 1.015 196 E CA 0.490 56.889 56.400 -0.001 0.000 0.916 196 E CB 1.345 31.021 29.700 -0.040 0.000 0.947 196 E HN 0.706 nan 8.360 nan 0.000 0.440 197 A N 3.633 126.427 122.820 -0.042 0.000 1.927 197 A HA -0.273 4.048 4.320 0.001 0.000 0.220 197 A C 2.076 179.366 177.584 -0.490 0.000 1.185 197 A CA 2.432 54.417 52.037 -0.087 0.000 0.639 197 A CB -0.570 18.502 19.000 0.119 0.000 0.820 197 A HN 0.664 nan 8.150 nan 0.000 0.451 198 A N -1.122 121.168 122.820 -0.884 0.000 2.125 198 A HA -0.170 4.151 4.320 0.001 0.000 0.219 198 A C 1.970 179.189 177.584 -0.609 0.000 1.156 198 A CA 1.600 52.837 52.037 -1.333 0.000 0.671 198 A CB -0.427 18.007 19.000 -0.943 0.000 0.794 198 A HN 0.719 nan 8.150 nan 0.000 0.459 199 Q N -0.771 118.826 119.800 -0.338 0.000 2.408 199 Q HA 0.243 4.584 4.340 0.001 0.000 0.205 199 Q C 1.616 177.543 176.000 -0.122 0.000 0.919 199 Q CA 0.018 55.711 55.803 -0.182 0.000 0.932 199 Q CB -0.055 28.617 28.738 -0.110 0.000 1.058 199 Q HN 0.653 nan 8.270 nan 0.000 0.517 200 L N 0.904 122.057 121.223 -0.118 0.000 2.042 200 L HA -0.173 4.168 4.340 0.001 0.000 0.210 200 L C -0.705 176.140 176.870 -0.041 0.000 1.076 200 L CA 1.391 56.207 54.840 -0.040 0.000 0.749 200 L CB -1.434 40.629 42.059 0.006 0.000 0.893 200 L HN 0.157 nan 8.230 nan 0.000 0.432 201 P HA -0.167 nan 4.420 nan 0.000 0.216 201 P C 1.143 178.409 177.300 -0.056 0.000 1.150 201 P CA 1.408 64.459 63.100 -0.081 0.000 0.837 201 P CB -0.031 31.617 31.700 -0.087 0.000 0.786 202 R N -0.613 119.854 120.500 -0.055 0.000 2.313 202 R HA 0.070 4.411 4.340 0.001 0.000 0.199 202 R C 1.895 178.181 176.300 -0.023 0.000 0.958 202 R CA 0.875 56.951 56.100 -0.039 0.000 1.047 202 R CB -0.433 29.840 30.300 -0.046 0.000 0.955 202 R HN 0.290 nan 8.270 nan 0.000 0.481 203 S N -0.156 115.536 115.700 -0.013 0.000 2.528 203 S HA 0.025 4.496 4.470 0.001 0.000 0.219 203 S C 1.610 176.218 174.600 0.013 0.000 0.985 203 S CA -0.201 58.002 58.200 0.005 0.000 0.914 203 S CB 0.145 63.358 63.200 0.022 0.000 0.776 203 S HN 0.206 nan 8.310 nan 0.000 0.526 204 R N 1.132 121.638 120.500 0.011 0.000 2.211 204 R HA 0.023 4.363 4.340 0.001 0.000 0.240 204 R C 2.231 178.528 176.300 -0.004 0.000 1.144 204 R CA 1.281 57.390 56.100 0.016 0.000 0.992 204 R CB -0.523 29.787 30.300 0.017 0.000 0.869 204 R HN 0.610 nan 8.270 nan 0.000 0.462 205 A N 0.430 123.245 122.820 -0.008 0.000 2.132 205 A HA -0.042 4.279 4.320 0.001 0.000 0.213 205 A C 1.061 178.635 177.584 -0.016 0.000 1.154 205 A CA 0.798 52.826 52.037 -0.015 0.000 0.753 205 A CB 0.289 19.281 19.000 -0.013 0.000 0.826 205 A HN 0.145 nan 8.150 nan 0.000 0.469 206 D N -0.658 119.737 120.400 -0.009 0.000 2.449 206 D HA 0.167 4.808 4.640 0.001 0.000 0.210 206 D C 0.443 176.740 176.300 -0.004 0.000 1.094 206 D CA 0.732 54.728 54.000 -0.006 0.000 0.846 206 D CB 0.889 41.690 40.800 0.001 0.000 1.003 206 D HN 0.367 nan 8.370 nan 0.000 0.504 207 V N -1.388 118.525 119.914 -0.002 0.000 2.960 207 V HA 0.391 4.512 4.120 0.001 0.000 0.315 207 V C 0.655 176.719 176.094 -0.051 0.000 1.087 207 V CA -0.779 61.525 62.300 0.007 0.000 0.982 207 V CB 2.412 34.271 31.823 0.060 0.000 1.039 207 V HN -0.346 nan 8.190 nan 0.000 0.437 208 D N 0.761 121.111 120.400 -0.083 0.000 2.117 208 D HA 0.091 4.732 4.640 0.001 0.000 0.198 208 D C -0.019 175.918 176.300 -0.604 0.000 0.982 208 D CA 2.140 55.933 54.000 -0.345 0.000 0.828 208 D CB -0.074 40.547 40.800 -0.298 0.000 0.967 208 D HN 0.548 nan 8.370 nan 0.000 0.464 209 F N -1.051 118.970 119.950 0.119 0.000 2.613 209 F HA 0.608 5.136 4.527 0.001 0.000 0.310 209 F C -0.471 175.419 175.800 0.150 0.000 1.085 209 F CA -1.358 56.740 58.000 0.163 0.000 0.945 209 F CB 1.908 41.058 39.000 0.250 0.000 1.298 209 F HN -0.285 nan 8.300 nan 0.000 0.455 210 A N 1.286 124.324 122.820 0.363 0.000 2.374 210 A HA 0.779 5.100 4.320 0.001 0.000 0.305 210 A C -1.667 176.089 177.584 0.286 0.000 1.053 210 A CA -0.739 51.454 52.037 0.260 0.000 0.726 210 A CB 1.338 20.446 19.000 0.180 0.000 1.229 210 A HN 0.524 nan 8.150 nan 0.000 0.431 211 V N 3.290 123.331 119.914 0.212 0.000 2.348 211 V HA 0.398 4.519 4.120 0.001 0.000 0.270 211 V C -0.242 175.971 176.094 0.198 0.000 1.037 211 V CA -0.256 62.157 62.300 0.189 0.000 0.872 211 V CB 0.963 32.840 31.823 0.090 0.000 1.002 211 V HN 0.621 nan 8.190 nan 0.000 0.464 212 V N 4.611 124.693 119.914 0.280 0.000 2.495 212 V HA 0.397 4.518 4.120 0.001 0.000 0.298 212 V C 0.048 176.266 176.094 0.206 0.000 1.031 212 V CA -1.126 61.288 62.300 0.189 0.000 0.871 212 V CB 1.974 33.800 31.823 0.004 0.000 0.988 212 V HN 0.883 nan 8.190 nan 0.000 0.432 213 N N 2.837 121.664 118.700 0.210 0.000 2.492 213 N HA 0.253 4.994 4.740 0.001 0.000 0.262 213 N C 1.422 177.004 175.510 0.119 0.000 1.202 213 N CA 0.630 53.796 53.050 0.194 0.000 0.926 213 N CB 1.120 39.810 38.487 0.338 0.000 1.078 213 N HN 0.843 nan 8.380 nan 0.000 0.454 214 G N 2.261 111.076 108.800 0.025 0.000 2.529 214 G HA2 -0.410 3.551 3.960 0.001 0.000 0.219 214 G HA3 -0.410 3.551 3.960 0.001 0.000 0.219 214 G C 1.355 176.188 174.900 -0.113 0.000 1.177 214 G CA 1.161 46.218 45.100 -0.072 0.000 0.773 214 G HN 0.813 nan 8.290 nan 0.000 0.573 215 N N 0.145 118.745 118.700 -0.167 0.000 2.104 215 N HA -0.199 4.542 4.740 0.001 0.000 0.190 215 N C 1.964 177.364 175.510 -0.183 0.000 1.024 215 N CA 1.795 54.690 53.050 -0.258 0.000 0.853 215 N CB -0.784 37.514 38.487 -0.314 0.000 1.008 215 N HN 0.551 nan 8.380 nan 0.000 0.424 216 Y N 0.867 121.167 120.300 0.001 0.000 2.395 216 Y HA 0.184 4.735 4.550 0.001 0.000 0.293 216 Y C 2.864 178.723 175.900 -0.068 0.000 1.123 216 Y CA 0.547 58.628 58.100 -0.032 0.000 1.227 216 Y CB -0.032 38.404 38.460 -0.041 0.000 1.012 216 Y HN 0.197 nan 8.280 nan 0.000 0.552 217 A N 0.514 123.362 122.820 0.046 0.000 1.902 217 A HA -0.157 4.164 4.320 0.001 0.000 0.217 217 A C 2.044 179.607 177.584 -0.035 0.000 1.181 217 A CA 1.498 53.480 52.037 -0.091 0.000 0.623 217 A CB -0.636 18.269 19.000 -0.158 0.000 0.818 217 A HN 0.321 nan 8.150 nan 0.000 0.443 218 I N 1.008 121.580 120.570 0.003 0.000 2.163 218 I HA -0.187 3.984 4.170 0.001 0.000 0.240 218 I C 2.858 178.997 176.117 0.036 0.000 1.081 218 I CA 2.106 63.425 61.300 0.033 0.000 1.353 218 I CB -1.652 36.384 38.000 0.060 0.000 1.054 218 I HN 0.517 nan 8.210 nan 0.000 0.407 219 S N 0.819 116.546 115.700 0.044 0.000 2.442 219 S HA -0.118 4.352 4.470 0.001 0.000 0.236 219 S C 1.944 176.579 174.600 0.059 0.000 1.007 219 S CA 1.185 59.422 58.200 0.062 0.000 0.965 219 S CB -0.744 62.510 63.200 0.091 0.000 0.773 219 S HN 0.561 nan 8.310 nan 0.000 0.504 220 S N 0.198 115.928 115.700 0.050 0.000 2.562 220 S HA 0.447 4.918 4.470 0.001 0.000 0.221 220 S C 1.611 176.210 174.600 -0.002 0.000 0.975 220 S CA 0.500 58.710 58.200 0.017 0.000 0.918 220 S CB -0.435 62.760 63.200 -0.008 0.000 0.772 220 S HN 1.478 nan 8.310 nan 0.000 0.531 221 G N 0.657 109.457 108.800 0.001 0.000 2.179 221 G HA2 -0.214 3.747 3.960 0.001 0.000 0.220 221 G HA3 -0.214 3.747 3.960 0.001 0.000 0.220 221 G C 0.014 174.907 174.900 -0.012 0.000 0.990 221 G CA 0.066 45.166 45.100 -0.001 0.000 0.646 221 G HN 0.476 nan 8.290 nan 0.000 0.517 222 M N 0.204 119.781 119.600 -0.038 0.000 2.202 222 M HA 0.491 4.972 4.480 0.001 0.000 0.316 222 M C 0.598 176.892 176.300 -0.011 0.000 1.138 222 M CA 0.260 55.523 55.300 -0.063 0.000 1.151 222 M CB 0.795 33.273 32.600 -0.204 0.000 1.422 222 M HN 0.014 nan 8.290 nan 0.000 0.471 223 K N 1.078 121.499 120.400 0.036 0.000 2.259 223 K HA 0.391 4.712 4.320 0.001 0.000 0.252 223 K C 0.388 177.097 176.600 0.182 0.000 0.936 223 K CA -0.537 55.803 56.287 0.087 0.000 0.810 223 K CB 1.885 34.431 32.500 0.077 0.000 1.143 223 K HN 0.622 nan 8.250 nan 0.000 0.427 224 L N 1.002 122.329 121.223 0.173 0.000 2.191 224 L HA -0.168 4.173 4.340 0.001 0.000 0.212 224 L C 2.156 179.114 176.870 0.147 0.000 1.103 224 L CA 1.429 56.394 54.840 0.208 0.000 0.769 224 L CB -0.701 41.431 42.059 0.121 0.000 0.908 224 L HN 0.814 nan 8.230 nan 0.000 0.438 225 T N -3.826 110.795 114.554 0.111 0.000 3.098 225 T HA -0.102 4.249 4.350 0.001 0.000 0.266 225 T C 1.304 176.054 174.700 0.084 0.000 1.145 225 T CA 0.650 62.791 62.100 0.068 0.000 1.092 225 T CB -0.216 68.683 68.868 0.053 0.000 0.908 225 T HN 0.450 nan 8.240 nan 0.000 0.526 226 E N 1.195 121.498 120.200 0.171 0.000 2.478 226 E HA 0.346 4.697 4.350 0.001 0.000 0.194 226 E C 0.934 177.614 176.600 0.133 0.000 1.045 226 E CA -0.144 56.380 56.400 0.208 0.000 0.868 226 E CB 0.066 29.949 29.700 0.305 0.000 0.885 226 E HN 0.664 nan 8.360 nan 0.000 0.505 227 A N 1.187 123.938 122.820 -0.115 0.000 2.488 227 A HA 0.083 4.403 4.320 0.001 0.000 0.249 227 A C 0.952 178.399 177.584 -0.229 0.000 1.083 227 A CA 0.002 51.697 52.037 -0.571 0.000 0.768 227 A CB 0.211 18.824 19.000 -0.645 0.000 1.017 227 A HN 0.224 nan 8.150 nan 0.000 0.496 228 L N 1.164 122.282 121.223 -0.174 0.000 2.341 228 L HA 0.228 4.569 4.340 0.001 0.000 0.214 228 L C 0.111 177.003 176.870 0.037 0.000 1.115 228 L CA 0.655 55.486 54.840 -0.015 0.000 0.820 228 L CB -0.147 41.947 42.059 0.058 0.000 0.944 228 L HN 0.723 nan 8.230 nan 0.000 0.452 229 F N -0.301 119.501 119.950 -0.246 0.000 2.672 229 F HA 0.369 4.897 4.527 0.001 0.000 0.311 229 F C -1.375 174.269 175.800 -0.260 0.000 1.113 229 F CA -0.791 57.069 58.000 -0.233 0.000 0.996 229 F CB 1.260 40.099 39.000 -0.269 0.000 1.286 229 F HN -0.222 nan 8.300 nan 0.000 0.441 230 Q N 3.320 122.530 119.800 -0.983 0.000 2.345 230 Q HA 0.283 4.623 4.340 0.001 0.000 0.268 230 Q C -1.113 174.332 176.000 -0.926 0.000 1.054 230 Q CA -1.180 54.180 55.803 -0.738 0.000 0.835 230 Q CB 2.591 31.048 28.738 -0.468 0.000 1.339 230 Q HN 0.714 nan 8.270 nan 0.000 0.447 231 E N 3.780 123.665 120.200 -0.524 0.000 2.493 231 E HA -0.045 4.306 4.350 0.001 0.000 0.255 231 E C -1.522 174.855 176.600 -0.371 0.000 0.999 231 E CA -1.124 55.053 56.400 -0.371 0.000 0.934 231 E CB 0.663 30.215 29.700 -0.248 0.000 0.940 231 E HN 0.320 nan 8.360 nan 0.000 0.473 232 P HA -0.062 nan 4.420 nan 0.000 0.224 232 P C 0.550 177.770 177.300 -0.133 0.000 1.157 232 P CA 0.198 63.186 63.100 -0.186 0.000 0.799 232 P CB 0.282 31.937 31.700 -0.074 0.000 0.809 233 S N -0.781 114.866 115.700 -0.089 0.000 2.576 233 S HA 0.104 4.575 4.470 0.001 0.000 0.272 233 S C 0.276 174.769 174.600 -0.178 0.000 1.352 233 S CA -0.168 58.030 58.200 -0.004 0.000 1.021 233 S CB -0.196 63.050 63.200 0.077 0.000 0.887 233 S HN -0.016 nan 8.310 nan 0.000 0.542 234 F N 1.267 121.211 119.950 -0.009 0.000 2.729 234 F HA 0.400 4.928 4.527 0.001 0.000 0.315 234 F C 1.764 177.524 175.800 -0.066 0.000 1.102 234 F CA 0.029 58.011 58.000 -0.029 0.000 1.204 234 F CB -0.087 38.889 39.000 -0.040 0.000 1.052 234 F HN 0.694 nan 8.300 nan 0.000 0.551 235 A N -1.050 121.753 122.820 -0.028 0.000 2.168 235 A HA -0.102 4.219 4.320 0.001 0.000 0.215 235 A C 0.898 178.210 177.584 -0.452 0.000 1.152 235 A CA 1.213 53.096 52.037 -0.256 0.000 0.716 235 A CB -0.789 17.941 19.000 -0.451 0.000 0.794 235 A HN 0.479 nan 8.150 nan 0.000 0.465 236 Y N -0.885 119.367 120.300 -0.081 0.000 2.607 236 Y HA 0.284 4.835 4.550 0.001 0.000 0.266 236 Y C 0.525 176.410 175.900 -0.024 0.000 1.178 236 Y CA -0.780 57.243 58.100 -0.127 0.000 1.226 236 Y CB -0.059 38.227 38.460 -0.290 0.000 1.144 236 Y HN -0.048 nan 8.280 nan 0.000 0.528 237 V N 2.155 122.099 119.914 0.049 0.000 2.540 237 V HA -0.112 4.009 4.120 0.001 0.000 0.297 237 V C 0.502 176.558 176.094 -0.064 0.000 1.024 237 V CA -0.177 62.100 62.300 -0.038 0.000 1.105 237 V CB -0.161 31.595 31.823 -0.110 0.000 0.938 237 V HN 0.452 nan 8.190 nan 0.000 0.482 238 N N 3.240 121.903 118.700 -0.063 0.000 2.415 238 N HA 0.216 4.956 4.740 0.001 0.000 0.248 238 N C -1.030 174.311 175.510 -0.283 0.000 1.271 238 N CA -0.105 52.881 53.050 -0.106 0.000 0.913 238 N CB 0.628 38.985 38.487 -0.217 0.000 1.129 238 N HN 0.556 nan 8.380 nan 0.000 0.444 239 W N -0.037 121.063 121.300 -0.333 0.000 2.864 239 W HA 0.314 4.975 4.660 0.001 0.000 0.343 239 W C 0.013 176.212 176.519 -0.535 0.000 1.109 239 W CA -0.653 56.457 57.345 -0.391 0.000 1.192 239 W CB 0.941 30.217 29.460 -0.307 0.000 1.426 239 W HN 0.362 nan 8.180 nan 0.000 0.529 240 S N 1.283 116.681 115.700 -0.503 0.000 2.617 240 S HA 0.892 5.363 4.470 0.001 0.000 0.269 240 S C -0.362 174.002 174.600 -0.393 0.000 1.292 240 S CA -0.616 57.209 58.200 -0.625 0.000 1.010 240 S CB 1.519 63.939 63.200 -1.300 0.000 0.944 240 S HN 0.792 nan 8.310 nan 0.000 0.536 241 A N 0.964 123.629 122.820 -0.259 0.000 2.475 241 A HA 0.837 5.158 4.320 0.001 0.000 0.301 241 A C -0.356 177.163 177.584 -0.108 0.000 1.059 241 A CA -0.531 51.403 52.037 -0.171 0.000 0.710 241 A CB 1.451 20.378 19.000 -0.122 0.000 1.288 241 A HN 2.001 nan 8.150 nan 0.000 0.408 242 V N -1.267 118.599 119.914 -0.080 0.000 3.159 242 V HA 0.647 4.767 4.120 0.001 0.000 0.308 242 V C -0.557 175.533 176.094 -0.006 0.000 1.190 242 V CA -1.322 60.970 62.300 -0.013 0.000 1.037 242 V CB 1.526 33.348 31.823 -0.003 0.000 1.060 242 V HN 0.864 nan 8.190 nan 0.000 0.437 243 K N 1.000 121.420 120.400 0.034 0.000 2.382 243 K HA 0.272 4.593 4.320 0.001 0.000 0.275 243 K C 1.216 177.822 176.600 0.010 0.000 1.009 243 K CA 0.575 56.878 56.287 0.026 0.000 0.970 243 K CB 0.901 33.429 32.500 0.048 0.000 0.934 243 K HN 0.877 nan 8.250 nan 0.000 0.479 244 T N 1.653 116.204 114.554 -0.006 0.000 2.737 244 T HA -0.227 4.124 4.350 0.001 0.000 0.269 244 T C 1.780 176.473 174.700 -0.011 0.000 1.040 244 T CA 1.665 63.753 62.100 -0.020 0.000 1.142 244 T CB -0.119 68.736 68.868 -0.022 0.000 0.861 244 T HN 0.744 nan 8.240 nan 0.000 0.456 245 A N 1.536 124.362 122.820 0.010 0.000 2.125 245 A HA -0.102 4.219 4.320 0.001 0.000 0.219 245 A C 1.735 179.336 177.584 0.028 0.000 1.156 245 A CA 1.266 53.315 52.037 0.020 0.000 0.671 245 A CB -0.239 18.781 19.000 0.035 0.000 0.794 245 A HN 0.376 nan 8.150 nan 0.000 0.459 246 D N -1.333 119.085 120.400 0.030 0.000 2.369 246 D HA 0.042 4.683 4.640 0.001 0.000 0.211 246 D C 1.560 177.772 176.300 -0.146 0.000 1.077 246 D CA 0.287 54.297 54.000 0.016 0.000 0.842 246 D CB 0.206 41.120 40.800 0.189 0.000 0.947 246 D HN 0.287 nan 8.370 nan 0.000 0.509 247 K N 1.459 121.795 120.400 -0.108 0.000 2.127 247 K HA -0.176 4.145 4.320 0.001 0.000 0.208 247 K C 0.526 177.034 176.600 -0.154 0.000 1.047 247 K CA 1.370 57.577 56.287 -0.133 0.000 0.927 247 K CB -0.039 32.411 32.500 -0.082 0.000 0.716 247 K HN -0.091 nan 8.250 nan 0.000 0.450 248 D N -0.323 120.001 120.400 -0.125 0.000 2.388 248 D HA 0.069 4.710 4.640 0.001 0.000 0.221 248 D C -0.499 175.719 176.300 -0.138 0.000 1.133 248 D CA 0.095 54.029 54.000 -0.109 0.000 0.831 248 D CB 0.315 41.081 40.800 -0.057 0.000 0.962 248 D HN 0.259 nan 8.370 nan 0.000 0.502 249 S N -0.312 115.240 115.700 -0.246 0.000 2.584 249 S HA -0.004 4.466 4.470 0.001 0.000 0.270 249 S C 1.313 175.750 174.600 -0.271 0.000 1.346 249 S CA -0.441 57.594 58.200 -0.274 0.000 1.018 249 S CB 1.710 64.574 63.200 -0.561 0.000 0.899 249 S HN -0.002 nan 8.310 nan 0.000 0.542 250 Q N 1.246 120.999 119.800 -0.079 0.000 2.187 250 Q HA 0.009 4.349 4.340 0.001 0.000 0.199 250 Q C 1.878 177.930 176.000 0.087 0.000 0.957 250 Q CA 1.858 57.677 55.803 0.027 0.000 0.857 250 Q CB -0.335 28.479 28.738 0.126 0.000 0.929 250 Q HN 0.952 nan 8.270 nan 0.000 0.453 251 W N -0.112 121.258 121.300 0.118 0.000 2.388 251 W HA -0.121 4.540 4.660 0.001 0.000 0.294 251 W C 1.272 177.759 176.519 -0.053 0.000 1.212 251 W CA 0.619 57.984 57.345 0.033 0.000 1.271 251 W CB -1.009 28.426 29.460 -0.042 0.000 1.126 251 W HN 0.259 nan 8.180 nan 0.000 0.535 252 L N 2.436 123.119 121.223 -0.899 0.000 2.083 252 L HA -0.138 4.203 4.340 0.001 0.000 0.209 252 L C 2.779 179.506 176.870 -0.239 0.000 1.083 252 L CA 2.508 56.872 54.840 -0.794 0.000 0.752 252 L CB -1.038 40.361 42.059 -1.101 0.000 0.899 252 L HN 0.003 nan 8.230 nan 0.000 0.433 253 K N -0.859 119.430 120.400 -0.185 0.000 2.097 253 K HA -0.193 4.127 4.320 0.001 0.000 0.206 253 K C 1.611 178.213 176.600 0.004 0.000 1.049 253 K CA 1.762 58.014 56.287 -0.058 0.000 0.933 253 K CB -0.161 32.319 32.500 -0.033 0.000 0.717 253 K HN 0.428 nan 8.250 nan 0.000 0.442 254 D N 0.208 120.640 120.400 0.055 0.000 2.149 254 D HA -0.102 4.539 4.640 0.001 0.000 0.201 254 D C 1.975 178.315 176.300 0.068 0.000 0.972 254 D CA 0.884 54.947 54.000 0.106 0.000 0.835 254 D CB 0.080 41.035 40.800 0.257 0.000 0.966 254 D HN 0.062 nan 8.370 nan 0.000 0.476 255 V N 1.202 121.167 119.914 0.085 0.000 2.358 255 V HA -0.216 3.905 4.120 0.001 0.000 0.246 255 V C 2.799 178.914 176.094 0.035 0.000 1.047 255 V CA 2.127 64.534 62.300 0.178 0.000 1.035 255 V CB -0.859 31.182 31.823 0.364 0.000 0.658 255 V HN 0.323 nan 8.190 nan 0.000 0.452 256 T N 0.559 115.056 114.554 -0.095 0.000 2.867 256 T HA -0.212 4.139 4.350 0.001 0.000 0.268 256 T C 1.690 176.226 174.700 -0.274 0.000 1.057 256 T CA 1.725 63.553 62.100 -0.454 0.000 1.136 256 T CB -0.321 68.457 68.868 -0.150 0.000 0.874 256 T HN 0.802 nan 8.240 nan 0.000 0.466 257 E N 0.878 121.014 120.200 -0.107 0.000 2.285 257 E HA 0.164 4.514 4.350 0.001 0.000 0.194 257 E C 2.389 178.944 176.600 -0.076 0.000 0.997 257 E CA 0.732 57.096 56.400 -0.060 0.000 0.845 257 E CB -0.442 29.251 29.700 -0.013 0.000 0.782 257 E HN 0.619 nan 8.360 nan 0.000 0.491 258 A N 0.874 123.628 122.820 -0.109 0.000 1.969 258 A HA -0.099 4.222 4.320 0.001 0.000 0.218 258 A C 1.437 178.784 177.584 -0.396 0.000 1.169 258 A CA 0.800 52.730 52.037 -0.178 0.000 0.635 258 A CB -0.655 18.241 19.000 -0.173 0.000 0.810 258 A HN 0.325 nan 8.150 nan 0.000 0.445 259 Y N -0.117 119.862 120.300 -0.536 0.000 2.529 259 Y HA 0.105 4.656 4.550 0.001 0.000 0.290 259 Y C 1.417 177.197 175.900 -0.199 0.000 1.177 259 Y CA 0.651 58.250 58.100 -0.836 0.000 1.305 259 Y CB 0.355 38.255 38.460 -0.933 0.000 1.047 259 Y HN 0.351 nan 8.280 nan 0.000 0.522 260 N N -0.992 117.746 118.700 0.064 0.000 2.194 260 N HA 0.052 4.793 4.740 0.001 0.000 0.231 260 N C -0.053 175.476 175.510 0.032 0.000 1.247 260 N CA 0.222 53.389 53.050 0.195 0.000 0.884 260 N CB 0.594 39.178 38.487 0.162 0.000 1.146 260 N HN 0.091 nan 8.380 nan 0.000 0.516 261 S N -0.009 115.717 115.700 0.044 0.000 2.603 261 S HA 0.210 4.681 4.470 0.001 0.000 0.268 261 S C 0.910 175.488 174.600 -0.035 0.000 1.317 261 S CA -0.347 57.854 58.200 0.001 0.000 1.012 261 S CB 1.658 64.869 63.200 0.019 0.000 0.926 261 S HN -0.040 nan 8.310 nan 0.000 0.539 262 D N 1.543 121.901 120.400 -0.070 0.000 2.149 262 D HA -0.112 4.529 4.640 0.001 0.000 0.198 262 D C 2.163 178.426 176.300 -0.060 0.000 0.990 262 D CA 1.723 55.660 54.000 -0.104 0.000 0.839 262 D CB -0.679 40.072 40.800 -0.083 0.000 0.948 262 D HN 0.717 nan 8.370 nan 0.000 0.460 263 A N 0.834 123.652 122.820 -0.003 0.000 1.877 263 A HA -0.187 4.134 4.320 0.001 0.000 0.216 263 A C 2.096 179.734 177.584 0.090 0.000 1.186 263 A CA 1.030 53.085 52.037 0.031 0.000 0.620 263 A CB -1.035 17.986 19.000 0.034 0.000 0.822 263 A HN 0.219 nan 8.150 nan 0.000 0.443 264 F N 0.943 120.888 119.950 -0.007 0.000 2.126 264 F HA -0.168 4.360 4.527 0.002 0.000 0.299 264 F C 2.138 178.031 175.800 0.155 0.000 1.096 264 F CA 2.121 60.176 58.000 0.092 0.000 1.255 264 F CB -0.232 38.806 39.000 0.064 0.000 0.997 264 F HN 0.155 nan 8.300 nan 0.000 0.479 265 K N 0.087 120.412 120.400 -0.124 0.000 2.063 265 K HA -0.161 4.160 4.320 0.001 0.000 0.208 265 K C 2.335 178.845 176.600 -0.150 0.000 1.048 265 K CA 1.332 57.408 56.287 -0.352 0.000 0.928 265 K CB -0.636 31.508 32.500 -0.594 0.000 0.713 265 K HN 0.345 nan 8.250 nan 0.000 0.442 266 A N 0.986 123.752 122.820 -0.089 0.000 1.902 266 A HA -0.222 4.098 4.320 0.001 0.000 0.217 266 A C 2.112 179.699 177.584 0.005 0.000 1.181 266 A CA 1.513 53.532 52.037 -0.030 0.000 0.623 266 A CB -0.823 18.165 19.000 -0.021 0.000 0.818 266 A HN 0.471 nan 8.150 nan 0.000 0.443 267 Y N 0.723 120.945 120.300 -0.131 0.000 2.145 267 Y HA -0.102 4.449 4.550 0.002 0.000 0.286 267 Y C 2.597 178.401 175.900 -0.160 0.000 1.145 267 Y CA 1.387 59.401 58.100 -0.143 0.000 1.148 267 Y CB -0.711 37.659 38.460 -0.150 0.000 0.981 267 Y HN 0.299 nan 8.280 nan 0.000 0.507 268 A N -0.322 122.284 122.820 -0.357 0.000 1.883 268 A HA -0.287 4.034 4.320 0.001 0.000 0.217 268 A C 2.122 179.627 177.584 -0.132 0.000 1.186 268 A CA 2.069 53.948 52.037 -0.264 0.000 0.624 268 A CB -1.529 17.441 19.000 -0.050 0.000 0.822 268 A HN 0.752 nan 8.150 nan 0.000 0.444 269 H N 0.635 119.642 119.070 -0.105 0.000 2.387 269 H HA -0.146 4.410 4.556 0.001 0.000 0.299 269 H C 1.996 177.247 175.328 -0.128 0.000 1.099 269 H CA 2.282 58.293 56.048 -0.061 0.000 1.315 269 H CB 0.018 29.756 29.762 -0.040 0.000 1.380 269 H HN 0.641 nan 8.280 nan 0.000 0.513 270 K N -1.181 119.139 120.400 -0.133 0.000 2.323 270 K HA 0.049 4.370 4.320 0.001 0.000 0.197 270 K C 2.122 178.511 176.600 -0.353 0.000 1.043 270 K CA 0.339 56.511 56.287 -0.192 0.000 0.997 270 K CB 0.423 32.864 32.500 -0.097 0.000 0.807 270 K HN 0.018 nan 8.250 nan 0.000 0.497 271 R N 0.259 120.417 120.500 -0.569 0.000 2.206 271 R HA 0.177 4.518 4.340 0.001 0.000 0.198 271 R C -0.370 175.221 176.300 -1.183 0.000 0.986 271 R CA 0.412 55.980 56.100 -0.887 0.000 1.029 271 R CB 0.409 29.960 30.300 -1.247 0.000 0.966 271 R HN 0.173 nan 8.270 nan 0.000 0.487 272 F N 1.514 121.126 119.950 -0.564 0.000 2.530 272 F HA 0.356 4.883 4.527 0.001 0.000 0.318 272 F C -0.012 175.495 175.800 -0.488 0.000 1.356 272 F CA -0.860 56.683 58.000 -0.762 0.000 1.135 272 F CB 0.517 38.876 39.000 -1.067 0.000 1.315 272 F HN -0.198 nan 8.300 nan 0.000 0.549 273 E N 0.522 120.584 120.200 -0.231 0.000 2.376 273 E HA 0.377 4.728 4.350 0.001 0.000 0.266 273 E C 1.235 177.874 176.600 0.065 0.000 1.009 273 E CA 0.897 57.220 56.400 -0.128 0.000 0.902 273 E CB 0.601 30.206 29.700 -0.158 0.000 0.972 273 E HN 0.792 nan 8.360 nan 0.000 0.439 274 G N 3.464 112.320 108.800 0.092 0.000 2.176 274 G HA2 -0.308 3.653 3.960 0.001 0.000 0.253 274 G HA3 -0.308 3.653 3.960 0.001 0.000 0.253 274 G C -0.269 174.782 174.900 0.251 0.000 0.979 274 G CA 0.081 45.269 45.100 0.147 0.000 0.641 274 G HN 0.600 nan 8.290 nan 0.000 0.530 275 Y N 0.786 121.104 120.300 0.029 0.000 2.307 275 Y HA 0.477 5.028 4.550 0.001 0.000 0.324 275 Y C 1.191 177.113 175.900 0.038 0.000 1.238 275 Y CA -0.713 57.404 58.100 0.029 0.000 1.280 275 Y CB 0.818 39.311 38.460 0.054 0.000 1.248 275 Y HN -0.067 nan 8.280 nan 0.000 0.508 276 K N 1.665 122.123 120.400 0.097 0.000 2.276 276 K HA 0.237 4.558 4.320 0.001 0.000 0.283 276 K C -0.448 176.229 176.600 0.129 0.000 1.044 276 K CA -0.333 56.030 56.287 0.127 0.000 0.944 276 K CB 0.921 33.375 32.500 -0.077 0.000 1.012 276 K HN 0.533 nan 8.250 nan 0.000 0.472 277 S N 3.345 119.136 115.700 0.152 0.000 2.632 277 S HA 0.284 4.755 4.470 0.001 0.000 0.271 277 S C -2.301 172.137 174.600 -0.271 0.000 1.260 277 S CA -1.310 56.831 58.200 -0.098 0.000 1.010 277 S CB 0.863 64.115 63.200 0.087 0.000 0.965 277 S HN 0.391 nan 8.310 nan 0.000 0.534 278 P HA 0.110 nan 4.420 nan 0.000 0.266 278 P C 0.128 177.205 177.300 -0.372 0.000 1.195 278 P CA 0.008 62.718 63.100 -0.651 0.000 0.768 278 P CB 0.394 31.480 31.700 -1.023 0.000 0.838 279 A N 4.041 126.715 122.820 -0.243 0.000 1.940 279 A HA -0.195 4.126 4.320 0.001 0.000 0.219 279 A C 2.118 179.685 177.584 -0.028 0.000 1.176 279 A CA 2.108 54.074 52.037 -0.118 0.000 0.631 279 A CB -1.646 17.302 19.000 -0.087 0.000 0.814 279 A HN 0.558 nan 8.150 nan 0.000 0.446 280 A N -1.342 121.472 122.820 -0.011 0.000 2.032 280 A HA -0.048 4.272 4.320 0.001 0.000 0.221 280 A C 0.968 178.730 177.584 0.298 0.000 1.165 280 A CA 0.841 52.955 52.037 0.129 0.000 0.645 280 A CB -0.579 18.513 19.000 0.153 0.000 0.807 280 A HN 0.625 nan 8.150 nan 0.000 0.453 281 W N 0.000 121.305 121.300 0.008 0.000 2.388 281 W HA 0.000 4.661 4.660 0.001 0.000 0.303 281 W CA 0.000 57.358 57.345 0.022 0.000 1.226 281 W CB 0.000 29.490 29.460 0.051 0.000 1.126 281 W HN 0.000 nan 8.180 nan 0.000 0.535