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 3gxa_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 0.000 176.707 176.600 0.178 0.000 0.988 43 K CA 0.000 56.363 56.287 0.127 0.000 0.838 43 K CB 0.000 32.611 32.500 0.185 0.000 1.064 44 E N 1.428 121.663 120.200 0.058 0.000 2.166 44 E HA 0.679 5.030 4.350 0.001 0.000 0.275 44 E C -0.931 175.609 176.600 -0.100 0.000 0.941 44 E CA -0.720 55.696 56.400 0.027 0.000 0.784 44 E CB 0.892 30.595 29.700 0.004 0.000 1.115 44 E HN 0.504 nan 8.360 nan 0.000 0.399 45 I N 4.723 125.243 120.570 -0.083 0.000 2.355 45 I HA 0.215 4.386 4.170 0.001 0.000 0.288 45 I C -0.663 175.404 176.117 -0.084 0.000 0.999 45 I CA -1.089 60.059 61.300 -0.253 0.000 1.163 45 I CB 1.705 39.578 38.000 -0.210 0.000 1.316 45 I HN 0.329 nan 8.210 nan 0.000 0.454 46 V N 7.132 126.932 119.914 -0.191 0.000 2.368 46 V HA 0.281 4.401 4.120 0.001 0.000 0.266 46 V C -0.184 175.885 176.094 -0.041 0.000 1.045 46 V CA -0.276 62.002 62.300 -0.037 0.000 0.899 46 V CB 0.359 32.151 31.823 -0.052 0.000 1.006 46 V HN 0.358 nan 8.190 nan 0.000 0.470 47 F N 2.698 122.670 119.950 0.038 0.000 2.404 47 F HA 0.717 5.244 4.527 0.000 0.000 0.339 47 F C 0.922 176.802 175.800 0.133 0.000 1.105 47 F CA -0.263 57.797 58.000 0.100 0.000 1.087 47 F CB 1.786 40.869 39.000 0.138 0.000 1.143 47 F HN 0.520 nan 8.300 nan 0.000 0.491 48 G N 1.121 110.123 108.800 0.336 0.000 2.544 48 G HA2 0.610 4.570 3.960 0.001 0.000 0.313 48 G HA3 0.610 4.570 3.960 0.001 0.000 0.313 48 G C -0.993 174.124 174.900 0.361 0.000 1.316 48 G CA -0.524 44.804 45.100 0.380 0.000 0.944 48 G HN 0.753 nan 8.290 nan 0.000 0.489 49 T N -1.547 113.237 114.554 0.384 0.000 2.754 49 T HA 0.767 5.117 4.350 0.001 0.000 0.296 49 T C 0.374 175.279 174.700 0.341 0.000 1.205 49 T CA -0.281 62.038 62.100 0.365 0.000 1.009 49 T CB 1.329 70.430 68.868 0.389 0.000 1.368 49 T HN 0.811 nan 8.240 nan 0.000 0.509 50 T N -0.415 114.352 114.554 0.356 0.000 2.816 50 T HA 0.588 4.938 4.350 0.001 0.000 0.282 50 T C 0.530 175.335 174.700 0.175 0.000 0.993 50 T CA -0.789 61.455 62.100 0.240 0.000 0.994 50 T CB 0.526 69.515 68.868 0.202 0.000 1.025 50 T HN 0.675 nan 8.240 nan 0.000 0.529 51 V N 2.100 122.076 119.914 0.104 0.000 2.763 51 V HA 0.493 4.613 4.120 0.001 0.000 0.306 51 V C 1.484 177.612 176.094 0.057 0.000 1.059 51 V CA 1.329 63.676 62.300 0.079 0.000 1.138 51 V CB -0.242 31.624 31.823 0.072 0.000 0.940 51 V HN 1.495 nan 8.190 nan 0.000 0.489 52 G N 4.322 113.165 108.800 0.072 0.000 2.601 52 G HA2 -0.237 3.724 3.960 0.001 0.000 0.224 52 G HA3 -0.237 3.724 3.960 0.001 0.000 0.224 52 G C 0.454 175.413 174.900 0.098 0.000 1.171 52 G CA 0.541 45.681 45.100 0.068 0.000 1.009 52 G HN 0.889 nan 8.290 nan 0.000 0.589 53 D N 0.447 120.875 120.400 0.048 0.000 2.106 53 D HA -0.098 4.542 4.640 0.001 0.000 0.191 53 D C 2.140 178.480 176.300 0.067 0.000 0.997 53 D CA 2.576 56.620 54.000 0.074 0.000 0.834 53 D CB -0.658 40.139 40.800 -0.006 0.000 0.956 53 D HN 0.340 nan 8.370 nan 0.000 0.448 54 F N 1.216 121.244 119.950 0.130 0.000 2.216 54 F HA 0.166 4.695 4.527 0.002 0.000 0.300 54 F C 2.792 178.707 175.800 0.191 0.000 1.085 54 F CA 0.915 59.008 58.000 0.156 0.000 1.326 54 F CB -1.055 38.044 39.000 0.165 0.000 1.027 54 F HN 0.193 nan 8.300 nan 0.000 0.497 55 G N -0.364 108.632 108.800 0.326 0.000 2.394 55 G HA2 -0.181 3.780 3.960 0.001 0.000 0.215 55 G HA3 -0.181 3.780 3.960 0.001 0.000 0.215 55 G C 1.439 176.461 174.900 0.204 0.000 1.165 55 G CA 0.767 46.005 45.100 0.231 0.000 0.784 55 G HN 0.209 nan 8.290 nan 0.000 0.535 56 D N 0.738 121.284 120.400 0.242 0.000 2.123 56 D HA -0.119 4.521 4.640 0.001 0.000 0.196 56 D C 2.574 179.079 176.300 0.340 0.000 0.992 56 D CA 0.894 55.059 54.000 0.274 0.000 0.833 56 D CB -0.271 40.738 40.800 0.349 0.000 0.954 56 D HN 0.311 nan 8.370 nan 0.000 0.455 57 M N 0.225 120.092 119.600 0.445 0.000 2.108 57 M HA -0.157 4.323 4.480 0.001 0.000 0.261 57 M C 2.394 178.788 176.300 0.157 0.000 1.066 57 M CA 1.006 56.600 55.300 0.491 0.000 1.107 57 M CB -0.197 32.760 32.600 0.596 0.000 1.356 57 M HN -0.100 nan 8.290 nan 0.000 0.406 58 V N 0.463 120.420 119.914 0.073 0.000 2.270 58 V HA -0.266 3.854 4.120 0.001 0.000 0.245 58 V C 2.195 178.203 176.094 -0.144 0.000 1.043 58 V CA 1.859 64.054 62.300 -0.174 0.000 1.014 58 V CB -0.673 30.990 31.823 -0.267 0.000 0.645 58 V HN 0.440 nan 8.190 nan 0.000 0.447 59 K N -0.230 120.145 120.400 -0.042 0.000 2.148 59 K HA -0.148 4.172 4.320 0.001 0.000 0.204 59 K C 2.079 178.657 176.600 -0.037 0.000 1.050 59 K CA 1.544 57.813 56.287 -0.030 0.000 0.942 59 K CB -0.104 32.405 32.500 0.014 0.000 0.724 59 K HN 0.587 nan 8.250 nan 0.000 0.446 60 E N -0.234 119.952 120.200 -0.022 0.000 2.190 60 E HA -0.127 4.223 4.350 0.001 0.000 0.191 60 E C 1.867 178.332 176.600 -0.226 0.000 0.978 60 E CA 0.717 57.083 56.400 -0.056 0.000 0.839 60 E CB 0.285 30.027 29.700 0.071 0.000 0.787 60 E HN 0.107 nan 8.360 nan 0.000 0.473 61 Q N -0.289 119.296 119.800 -0.360 0.000 2.620 61 Q HA 0.098 4.438 4.340 0.001 0.000 0.232 61 Q C 1.868 177.706 176.000 -0.269 0.000 0.836 61 Q CA 0.180 55.704 55.803 -0.464 0.000 0.938 61 Q CB 0.229 28.343 28.738 -1.039 0.000 1.242 61 Q HN 0.038 nan 8.270 nan 0.000 0.624 62 I N 1.399 121.796 120.570 -0.289 0.000 2.142 62 I HA -0.249 3.921 4.170 0.001 0.000 0.240 62 I C 2.348 178.330 176.117 -0.225 0.000 1.078 62 I CA 1.727 62.817 61.300 -0.350 0.000 1.343 62 I CB -1.211 36.439 38.000 -0.582 0.000 1.046 62 I HN 0.488 nan 8.210 nan 0.000 0.405 63 Q N 1.199 120.874 119.800 -0.207 0.000 2.029 63 Q HA -0.193 4.147 4.340 0.001 0.000 0.209 63 Q C -0.536 175.433 176.000 -0.051 0.000 0.999 63 Q CA 2.887 58.623 55.803 -0.111 0.000 0.857 63 Q CB -0.860 27.823 28.738 -0.091 0.000 0.926 63 Q HN 0.304 nan 8.270 nan 0.000 0.415 64 P HA -0.183 nan 4.420 nan 0.000 0.215 64 P C 0.558 177.846 177.300 -0.020 0.000 1.153 64 P CA 1.542 64.622 63.100 -0.034 0.000 0.853 64 P CB -0.137 31.533 31.700 -0.049 0.000 0.788 65 E N -0.191 119.982 120.200 -0.046 0.000 2.070 65 E HA -0.157 4.193 4.350 0.001 0.000 0.197 65 E C 2.229 178.846 176.600 0.029 0.000 1.004 65 E CA 1.080 57.465 56.400 -0.024 0.000 0.805 65 E CB -0.509 29.152 29.700 -0.064 0.000 0.744 65 E HN 0.257 nan 8.360 nan 0.000 0.451 66 L N 0.554 121.805 121.223 0.046 0.000 2.240 66 L HA -0.112 4.228 4.340 0.001 0.000 0.211 66 L C 2.139 179.139 176.870 0.217 0.000 1.106 66 L CA 0.729 55.664 54.840 0.158 0.000 0.793 66 L CB -0.208 41.932 42.059 0.135 0.000 0.927 66 L HN 0.108 nan 8.230 nan 0.000 0.446 67 E N 0.891 121.164 120.200 0.123 0.000 2.204 67 E HA -0.209 4.142 4.350 0.001 0.000 0.194 67 E C 1.544 178.187 176.600 0.072 0.000 0.989 67 E CA 0.926 57.387 56.400 0.103 0.000 0.824 67 E CB 0.019 29.753 29.700 0.057 0.000 0.756 67 E HN 0.547 nan 8.360 nan 0.000 0.477 68 K N 0.714 121.151 120.400 0.061 0.000 2.522 68 K HA 0.065 4.385 4.320 0.001 0.000 0.194 68 K C 1.152 177.777 176.600 0.042 0.000 1.026 68 K CA 0.424 56.734 56.287 0.038 0.000 1.119 68 K CB 0.279 32.794 32.500 0.025 0.000 0.856 68 K HN -0.114 nan 8.250 nan 0.000 0.513 69 K N 0.224 120.669 120.400 0.074 0.000 2.438 69 K HA 0.106 4.426 4.320 0.001 0.000 0.205 69 K C 0.318 176.857 176.600 -0.102 0.000 1.033 69 K CA 0.356 56.672 56.287 0.048 0.000 1.089 69 K CB 1.098 33.714 32.500 0.192 0.000 0.857 69 K HN 0.440 nan 8.250 nan 0.000 0.522 70 G N 1.016 109.779 108.800 -0.061 0.000 2.176 70 G HA2 -0.280 3.681 3.960 0.001 0.000 0.253 70 G HA3 -0.280 3.681 3.960 0.001 0.000 0.253 70 G C -0.262 174.561 174.900 -0.129 0.000 0.979 70 G CA -0.014 45.010 45.100 -0.126 0.000 0.641 70 G HN 0.215 nan 8.290 nan 0.000 0.530 71 Y N 1.504 121.834 120.300 0.050 0.000 2.307 71 Y HA 0.560 5.110 4.550 -0.000 0.000 0.324 71 Y C 1.202 177.129 175.900 0.046 0.000 1.238 71 Y CA 0.221 58.355 58.100 0.057 0.000 1.280 71 Y CB 1.398 39.914 38.460 0.094 0.000 1.248 71 Y HN 0.251 nan 8.280 nan 0.000 0.508 72 T N -0.459 114.229 114.554 0.224 0.000 2.797 72 T HA 0.730 5.081 4.350 0.001 0.000 0.279 72 T C -0.873 173.907 174.700 0.132 0.000 0.991 72 T CA -0.814 61.365 62.100 0.131 0.000 0.979 72 T CB 0.986 69.903 68.868 0.081 0.000 0.943 72 T HN 0.334 nan 8.240 nan 0.000 0.444 73 V N 2.995 122.977 119.914 0.113 0.000 2.513 73 V HA 0.618 4.738 4.120 0.001 0.000 0.299 73 V C 0.024 176.180 176.094 0.104 0.000 1.035 73 V CA -0.900 61.480 62.300 0.133 0.000 0.889 73 V CB 1.765 33.655 31.823 0.112 0.000 0.988 73 V HN 1.002 nan 8.190 nan 0.000 0.440 74 K N 3.689 124.172 120.400 0.138 0.000 2.345 74 K HA 0.695 5.015 4.320 0.001 0.000 0.255 74 K C -1.764 174.928 176.600 0.153 0.000 0.934 74 K CA -0.734 55.614 56.287 0.101 0.000 0.801 74 K CB 1.863 34.401 32.500 0.063 0.000 1.137 74 K HN 0.528 nan 8.250 nan 0.000 0.424 75 L N 4.992 126.276 121.223 0.102 0.000 2.333 75 L HA 0.475 4.815 4.340 0.001 0.000 0.280 75 L C -1.633 175.270 176.870 0.055 0.000 1.004 75 L CA -0.508 54.402 54.840 0.118 0.000 0.820 75 L CB 1.836 43.940 42.059 0.075 0.000 1.247 75 L HN 0.382 nan 8.230 nan 0.000 0.416 76 V N 4.883 124.831 119.914 0.057 0.000 2.409 76 V HA 0.499 4.619 4.120 0.001 0.000 0.291 76 V C -0.280 175.715 176.094 -0.165 0.000 1.020 76 V CA -0.679 61.556 62.300 -0.108 0.000 0.848 76 V CB 1.511 33.249 31.823 -0.142 0.000 0.990 76 V HN 0.759 nan 8.190 nan 0.000 0.430 77 E N 3.858 123.905 120.200 -0.255 0.000 2.214 77 E HA 0.638 4.988 4.350 0.001 0.000 0.274 77 E C -1.574 174.789 176.600 -0.394 0.000 0.977 77 E CA -0.460 55.848 56.400 -0.153 0.000 0.827 77 E CB 2.299 31.984 29.700 -0.026 0.000 1.130 77 E HN 0.500 nan 8.360 nan 0.000 0.394 78 F N 0.030 119.980 119.950 -0.001 0.000 2.540 78 F HA 0.145 4.672 4.527 0.001 0.000 0.317 78 F C 1.583 177.382 175.800 -0.001 0.000 1.104 78 F CA -0.651 57.333 58.000 -0.027 0.000 0.913 78 F CB 1.924 40.864 39.000 -0.101 0.000 1.170 78 F HN 0.471 nan 8.300 nan 0.000 0.450 79 T N -2.688 111.975 114.554 0.183 0.000 2.851 79 T HA -0.062 4.288 4.350 0.001 0.000 0.262 79 T C 0.504 175.312 174.700 0.180 0.000 1.043 79 T CA 0.817 63.013 62.100 0.160 0.000 1.140 79 T CB -0.362 68.568 68.868 0.104 0.000 0.872 79 T HN 0.627 nan 8.240 nan 0.000 0.446 80 D N -0.209 120.269 120.400 0.130 0.000 2.451 80 D HA 0.032 4.672 4.640 0.001 0.000 0.259 80 D C -0.024 176.318 176.300 0.071 0.000 1.201 80 D CA -0.719 53.323 54.000 0.070 0.000 1.028 80 D CB 0.694 41.530 40.800 0.061 0.000 1.095 80 D HN 0.129 nan 8.370 nan 0.000 0.539 81 Y N -0.949 119.370 120.300 0.032 0.000 2.449 81 Y HA 0.118 4.669 4.550 0.002 0.000 0.254 81 Y C 2.025 177.857 175.900 -0.113 0.000 1.140 81 Y CA -0.276 57.778 58.100 -0.076 0.000 1.272 81 Y CB 0.055 38.533 38.460 0.031 0.000 1.114 81 Y HN 0.180 nan 8.280 nan 0.000 0.525 82 V N -0.932 119.051 119.914 0.115 0.000 2.599 82 V HA -0.103 4.017 4.120 0.001 0.000 0.245 82 V C 2.261 178.288 176.094 -0.112 0.000 1.046 82 V CA 1.189 63.570 62.300 0.136 0.000 1.065 82 V CB -0.197 31.787 31.823 0.268 0.000 0.703 82 V HN 0.085 nan 8.190 nan 0.000 0.464 83 R N 0.257 120.614 120.500 -0.238 0.000 2.066 83 R HA -0.056 4.284 4.340 0.001 0.000 0.232 83 R C -0.086 175.768 176.300 -0.743 0.000 1.131 83 R CA 1.604 57.467 56.100 -0.394 0.000 0.955 83 R CB -1.451 28.655 30.300 -0.323 0.000 0.851 83 R HN 0.407 nan 8.270 nan 0.000 0.432 84 P HA -0.221 nan 4.420 nan 0.000 0.219 84 P C 0.347 177.310 177.300 -0.562 0.000 1.158 84 P CA 1.551 63.964 63.100 -1.146 0.000 0.895 84 P CB -0.056 30.713 31.700 -1.552 0.000 0.792 85 N N -1.281 117.152 118.700 -0.446 0.000 2.270 85 N HA -0.034 4.706 4.740 0.001 0.000 0.181 85 N C 1.733 177.195 175.510 -0.079 0.000 1.016 85 N CA 0.901 53.837 53.050 -0.190 0.000 0.870 85 N CB -0.639 37.687 38.487 -0.268 0.000 0.979 85 N HN 0.206 nan 8.380 nan 0.000 0.431 86 L N 0.461 121.621 121.223 -0.104 0.000 2.072 86 L HA -0.024 4.317 4.340 0.001 0.000 0.205 86 L C 2.399 179.233 176.870 -0.060 0.000 1.079 86 L CA 0.942 55.762 54.840 -0.033 0.000 0.752 86 L CB -0.509 41.529 42.059 -0.036 0.000 0.906 86 L HN 0.078 nan 8.230 nan 0.000 0.436 87 A N -0.021 122.715 122.820 -0.140 0.000 1.933 87 A HA -0.179 4.142 4.320 0.001 0.000 0.218 87 A C 2.312 179.876 177.584 -0.033 0.000 1.175 87 A CA 1.240 53.234 52.037 -0.071 0.000 0.628 87 A CB -0.587 18.354 19.000 -0.098 0.000 0.814 87 A HN 0.364 nan 8.150 nan 0.000 0.444 88 L N -0.639 120.549 121.223 -0.060 0.000 1.994 88 L HA -0.180 4.160 4.340 0.001 0.000 0.208 88 L C 2.919 179.792 176.870 0.004 0.000 1.071 88 L CA 1.729 56.558 54.840 -0.018 0.000 0.745 88 L CB -0.649 41.400 42.059 -0.016 0.000 0.892 88 L HN 0.426 nan 8.230 nan 0.000 0.431 89 A N -0.133 122.693 122.820 0.011 0.000 1.940 89 A HA -0.253 4.068 4.320 0.001 0.000 0.219 89 A C 1.888 179.484 177.584 0.021 0.000 1.176 89 A CA 1.875 53.927 52.037 0.025 0.000 0.631 89 A CB -0.538 18.486 19.000 0.041 0.000 0.814 89 A HN 0.649 nan 8.150 nan 0.000 0.446 90 E N -1.669 118.541 120.200 0.016 0.000 2.418 90 E HA 0.223 4.574 4.350 0.001 0.000 0.197 90 E C 1.175 177.785 176.600 0.017 0.000 1.026 90 E CA 0.343 56.754 56.400 0.018 0.000 0.862 90 E CB -0.165 29.546 29.700 0.019 0.000 0.799 90 E HN 0.790 nan 8.360 nan 0.000 0.518 91 G N 1.346 110.154 108.800 0.015 0.000 2.141 91 G HA2 -0.306 3.655 3.960 0.001 0.000 0.231 91 G HA3 -0.306 3.655 3.960 0.001 0.000 0.231 91 G C 0.589 175.492 174.900 0.005 0.000 0.984 91 G CA 0.333 45.438 45.100 0.009 0.000 0.660 91 G HN 0.333 nan 8.290 nan 0.000 0.525 92 E N -0.685 119.526 120.200 0.019 0.000 2.299 92 E HA 0.244 4.594 4.350 0.001 0.000 0.193 92 E C 1.017 177.638 176.600 0.033 0.000 0.998 92 E CA 0.516 56.937 56.400 0.035 0.000 0.851 92 E CB 0.227 29.970 29.700 0.072 0.000 0.795 92 E HN 0.595 nan 8.360 nan 0.000 0.492 93 L N 0.067 121.301 121.223 0.018 0.000 2.354 93 L HA 0.298 4.639 4.340 0.001 0.000 0.264 93 L C 0.280 177.113 176.870 -0.062 0.000 1.008 93 L CA -0.743 54.095 54.840 -0.004 0.000 0.819 93 L CB 1.884 43.969 42.059 0.044 0.000 1.339 93 L HN -0.183 nan 8.230 nan 0.000 0.420 94 D N 0.839 121.144 120.400 -0.159 0.000 2.338 94 D HA 0.307 4.947 4.640 0.001 0.000 0.208 94 D C -0.005 176.273 176.300 -0.037 0.000 0.997 94 D CA 0.979 54.849 54.000 -0.215 0.000 0.880 94 D CB 2.006 42.384 40.800 -0.703 0.000 0.980 94 D HN 0.294 nan 8.370 nan 0.000 0.509 95 I N 0.907 121.401 120.570 -0.127 0.000 2.785 95 I HA 0.147 4.317 4.170 0.001 0.000 0.293 95 I C -1.992 174.096 176.117 -0.050 0.000 1.446 95 I CA -0.760 60.491 61.300 -0.082 0.000 1.028 95 I CB 2.051 39.958 38.000 -0.154 0.000 1.349 95 I HN -0.205 nan 8.210 nan 0.000 0.438 96 N N 6.015 124.722 118.700 0.011 0.000 2.265 96 N HA 0.701 5.442 4.740 0.001 0.000 0.300 96 N C -1.870 173.687 175.510 0.078 0.000 1.148 96 N CA -0.666 52.456 53.050 0.120 0.000 0.772 96 N CB 2.357 40.943 38.487 0.165 0.000 1.434 96 N HN 0.224 nan 8.380 nan 0.000 0.481 97 V N 1.899 121.900 119.914 0.144 0.000 2.445 97 V HA 0.498 4.619 4.120 0.001 0.000 0.283 97 V C -0.989 175.037 176.094 -0.113 0.000 1.014 97 V CA -0.515 61.704 62.300 -0.135 0.000 0.852 97 V CB -0.184 31.558 31.823 -0.135 0.000 1.021 97 V HN 0.897 nan 8.190 nan 0.000 0.435 98 F N 2.320 122.026 119.950 -0.406 0.000 3.086 98 F HA 0.324 4.852 4.527 0.002 0.000 0.411 98 F C -0.018 175.613 175.800 -0.282 0.000 1.033 98 F CA -0.306 57.570 58.000 -0.206 0.000 0.911 98 F CB 0.122 39.097 39.000 -0.042 0.000 1.496 98 F HN 0.409 nan 8.300 nan 0.000 0.527 99 Q N 1.643 120.646 119.800 -1.327 0.000 2.458 99 Q HA 0.523 4.863 4.340 0.001 0.000 0.282 99 Q C -1.347 174.330 176.000 -0.538 0.000 1.106 99 Q CA -0.873 54.203 55.803 -1.213 0.000 0.814 99 Q CB 2.139 29.873 28.738 -1.672 0.000 1.425 99 Q HN 0.501 nan 8.270 nan 0.000 0.437 100 H N -1.122 117.821 119.070 -0.210 0.000 2.517 100 H HA 0.344 4.900 4.556 -0.000 0.000 0.346 100 H C 0.572 175.930 175.328 0.051 0.000 1.222 100 H CA -0.901 55.180 56.048 0.055 0.000 1.314 100 H CB 1.135 31.008 29.762 0.186 0.000 1.609 100 H HN 0.808 nan 8.280 nan 0.000 0.571 101 K N 0.188 120.747 120.400 0.265 0.000 2.020 101 K HA -0.098 4.222 4.320 0.001 0.000 0.212 101 K C -0.865 175.776 176.600 0.069 0.000 1.050 101 K CA 1.671 57.929 56.287 -0.049 0.000 0.929 101 K CB -1.107 31.265 32.500 -0.213 0.000 0.714 101 K HN 0.490 nan 8.250 nan 0.000 0.443 102 P HA -0.178 nan 4.420 nan 0.000 0.216 102 P C 0.793 178.256 177.300 0.273 0.000 1.150 102 P CA 1.129 64.366 63.100 0.229 0.000 0.837 102 P CB -0.084 31.783 31.700 0.278 0.000 0.786 103 Y N -0.267 120.175 120.300 0.237 0.000 2.200 103 Y HA -0.120 4.430 4.550 -0.000 0.000 0.290 103 Y C 2.165 178.058 175.900 -0.012 0.000 1.137 103 Y CA 1.211 59.314 58.100 0.005 0.000 1.163 103 Y CB -0.886 37.313 38.460 -0.434 0.000 0.988 103 Y HN -0.219 nan 8.280 nan 0.000 0.518 104 L N -0.092 121.181 121.223 0.084 0.000 2.012 104 L HA -0.277 4.064 4.340 0.001 0.000 0.210 104 L C 1.817 178.688 176.870 0.001 0.000 1.073 104 L CA 2.141 56.988 54.840 0.011 0.000 0.748 104 L CB -0.535 41.458 42.059 -0.110 0.000 0.891 104 L HN 0.267 nan 8.230 nan 0.000 0.431 105 D N -0.212 120.170 120.400 -0.030 0.000 2.144 105 D HA -0.188 4.452 4.640 0.001 0.000 0.199 105 D C 1.759 178.043 176.300 -0.027 0.000 0.984 105 D CA 1.166 55.144 54.000 -0.038 0.000 0.834 105 D CB -0.172 40.597 40.800 -0.051 0.000 0.955 105 D HN 0.372 nan 8.370 nan 0.000 0.465 106 D N -0.448 119.929 120.400 -0.039 0.000 2.097 106 D HA -0.099 4.541 4.640 0.001 0.000 0.197 106 D C 1.796 178.055 176.300 -0.069 0.000 0.984 106 D CA 0.378 54.336 54.000 -0.071 0.000 0.826 106 D CB -0.454 40.281 40.800 -0.108 0.000 0.973 106 D HN 0.137 nan 8.370 nan 0.000 0.460 107 F N 1.726 121.544 119.950 -0.221 0.000 2.134 107 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 107 F C 2.116 177.948 175.800 0.054 0.000 1.097 107 F CA 1.321 59.278 58.000 -0.073 0.000 1.264 107 F CB 0.147 39.081 39.000 -0.110 0.000 1.001 107 F HN -0.166 nan 8.300 nan 0.000 0.479 108 K N 0.065 120.587 120.400 0.204 0.000 2.026 108 K HA -0.244 4.076 4.320 0.001 0.000 0.208 108 K C 2.167 178.778 176.600 0.017 0.000 1.048 108 K CA 1.773 58.135 56.287 0.123 0.000 0.929 108 K CB -0.291 32.243 32.500 0.057 0.000 0.713 108 K HN 0.206 nan 8.250 nan 0.000 0.439 109 K N 1.528 121.909 120.400 -0.031 0.000 2.002 109 K HA -0.206 4.114 4.320 0.001 0.000 0.209 109 K C 2.161 178.680 176.600 -0.134 0.000 1.048 109 K CA 1.575 57.819 56.287 -0.071 0.000 0.930 109 K CB 0.004 32.461 32.500 -0.070 0.000 0.714 109 K HN 0.103 nan 8.250 nan 0.000 0.438 110 E N -0.368 119.700 120.200 -0.219 0.000 2.118 110 E HA -0.221 4.129 4.350 0.001 0.000 0.195 110 E C 1.070 177.346 176.600 -0.540 0.000 0.992 110 E CA 1.174 57.332 56.400 -0.403 0.000 0.804 110 E CB 0.077 29.440 29.700 -0.561 0.000 0.741 110 E HN 0.513 nan 8.360 nan 0.000 0.458 111 H N -0.371 118.522 119.070 -0.294 0.000 2.549 111 H HA 0.103 4.660 4.556 0.000 0.000 0.279 111 H C 0.091 175.352 175.328 -0.112 0.000 1.018 111 H CA 0.104 56.010 56.048 -0.238 0.000 1.175 111 H CB -0.195 29.358 29.762 -0.349 0.000 1.485 111 H HN 0.308 nan 8.280 nan 0.000 0.543 112 N N 1.418 120.108 118.700 -0.018 0.000 2.688 112 N HA -0.183 4.558 4.740 0.001 0.000 0.258 112 N C -1.066 174.463 175.510 0.031 0.000 1.016 112 N CA -0.194 52.853 53.050 -0.004 0.000 0.747 112 N CB -0.827 37.649 38.487 -0.018 0.000 0.895 112 N HN 0.275 nan 8.380 nan 0.000 0.543 113 L N 0.781 122.037 121.223 0.056 0.000 2.317 113 L HA 0.322 4.662 4.340 0.001 0.000 0.281 113 L C 0.230 177.124 176.870 0.040 0.000 1.024 113 L CA -0.821 54.059 54.840 0.067 0.000 0.810 113 L CB 1.506 43.638 42.059 0.123 0.000 1.240 113 L HN 0.097 nan 8.230 nan 0.000 0.427 114 D N 4.341 124.758 120.400 0.028 0.000 2.563 114 D HA 0.409 5.050 4.640 0.001 0.000 0.222 114 D C -0.601 175.703 176.300 0.007 0.000 1.145 114 D CA -0.098 53.908 54.000 0.010 0.000 1.001 114 D CB 0.025 40.828 40.800 0.006 0.000 1.049 114 D HN 0.395 nan 8.370 nan 0.000 0.515 115 I N -1.075 119.496 120.570 0.001 0.000 3.074 115 I HA 0.757 4.928 4.170 0.001 0.000 0.310 115 I C -0.707 175.379 176.117 -0.053 0.000 1.153 115 I CA -0.865 60.426 61.300 -0.015 0.000 0.993 115 I CB 2.448 40.452 38.000 0.005 0.000 1.237 115 I HN 0.071 nan 8.210 nan 0.000 0.443 116 T N -0.940 113.564 114.554 -0.085 0.000 2.843 116 T HA 0.433 4.784 4.350 0.001 0.000 0.302 116 T C -0.802 173.788 174.700 -0.185 0.000 1.232 116 T CA -0.868 61.148 62.100 -0.140 0.000 1.009 116 T CB 1.864 70.652 68.868 -0.134 0.000 1.254 116 T HN 0.871 nan 8.240 nan 0.000 0.504 117 E N 0.711 120.743 120.200 -0.279 0.000 2.349 117 E HA 0.471 4.821 4.350 0.001 0.000 0.265 117 E C -0.474 176.007 176.600 -0.199 0.000 1.064 117 E CA -0.714 55.500 56.400 -0.310 0.000 0.886 117 E CB 1.511 30.802 29.700 -0.681 0.000 1.036 117 E HN 0.410 nan 8.360 nan 0.000 0.413 118 V N 0.770 120.614 119.914 -0.117 0.000 3.264 118 V HA 0.224 4.344 4.120 0.001 0.000 0.217 118 V C 0.138 176.353 176.094 0.203 0.000 1.236 118 V CA 0.852 63.121 62.300 -0.052 0.000 1.287 118 V CB -0.243 31.452 31.823 -0.213 0.000 1.241 118 V HN 0.714 nan 8.190 nan 0.000 0.518 119 F N -0.728 119.337 119.950 0.191 0.000 2.613 119 F HA 0.793 5.319 4.527 -0.002 0.000 0.314 119 F C -0.573 175.074 175.800 -0.256 0.000 1.075 119 F CA -1.430 56.580 58.000 0.015 0.000 0.945 119 F CB 0.947 39.909 39.000 -0.064 0.000 1.310 119 F HN -0.041 nan 8.300 nan 0.000 0.467 120 Q N 1.267 120.847 119.800 -0.367 0.000 2.221 120 Q HA 0.723 5.063 4.340 0.001 0.000 0.242 120 Q C -0.677 175.170 176.000 -0.254 0.000 0.940 120 Q CA -1.178 54.237 55.803 -0.646 0.000 0.896 120 Q CB 2.509 30.651 28.738 -0.994 0.000 1.226 120 Q HN 0.732 nan 8.270 nan 0.000 0.463 121 V N -2.415 117.338 119.914 -0.269 0.000 3.102 121 V HA 0.609 4.729 4.120 0.001 0.000 0.312 121 V C -2.807 173.263 176.094 -0.041 0.000 1.135 121 V CA -3.122 59.146 62.300 -0.053 0.000 1.022 121 V CB 1.562 33.400 31.823 0.026 0.000 1.056 121 V HN 0.566 nan 8.190 nan 0.000 0.436 122 P HA 0.311 nan 4.420 nan 0.000 0.267 122 P C -0.423 177.072 177.300 0.324 0.000 1.205 122 P CA 0.591 63.760 63.100 0.114 0.000 0.765 122 P CB 0.452 32.243 31.700 0.153 0.000 0.828 123 T N 0.882 115.566 114.554 0.216 0.000 2.893 123 T HA 0.681 5.031 4.350 0.001 0.000 0.293 123 T C -0.634 173.812 174.700 -0.423 0.000 1.027 123 T CA -0.976 61.184 62.100 0.099 0.000 0.988 123 T CB 1.001 69.978 68.868 0.182 0.000 1.043 123 T HN 0.269 nan 8.240 nan 0.000 0.461 124 A N 6.039 128.267 122.820 -0.985 0.000 2.491 124 A HA 0.556 4.876 4.320 0.001 0.000 0.261 124 A C -1.902 175.413 177.584 -0.449 0.000 1.101 124 A CA -1.132 50.221 52.037 -1.139 0.000 0.772 124 A CB -0.498 17.903 19.000 -0.999 0.000 1.043 124 A HN 0.797 nan 8.150 nan 0.000 0.501 125 P HA 0.145 nan 4.420 nan 0.000 0.269 125 P C -0.268 176.956 177.300 -0.126 0.000 1.215 125 P CA -0.337 62.633 63.100 -0.217 0.000 0.780 125 P CB 0.662 32.223 31.700 -0.232 0.000 0.898 126 L N 1.729 122.887 121.223 -0.108 0.000 2.439 126 L HA 0.602 4.943 4.340 0.001 0.000 0.269 126 L C 0.354 177.188 176.870 -0.060 0.000 1.179 126 L CA 0.661 55.475 54.840 -0.043 0.000 0.828 126 L CB 0.197 42.206 42.059 -0.084 0.000 1.106 126 L HN 0.655 nan 8.230 nan 0.000 0.467 127 G N 4.617 113.425 108.800 0.013 0.000 2.718 127 G HA2 0.439 4.400 3.960 0.001 0.000 0.295 127 G HA3 0.439 4.400 3.960 0.001 0.000 0.295 127 G C -2.090 172.721 174.900 -0.149 0.000 1.421 127 G CA -0.677 44.307 45.100 -0.193 0.000 0.902 127 G HN 0.612 nan 8.290 nan 0.000 0.501 128 L N 1.983 123.086 121.223 -0.200 0.000 2.260 128 L HA 0.641 4.981 4.340 0.001 0.000 0.289 128 L C -1.243 175.539 176.870 -0.148 0.000 1.057 128 L CA -0.650 54.153 54.840 -0.062 0.000 0.811 128 L CB -0.018 41.972 42.059 -0.115 0.000 1.184 128 L HN 0.548 nan 8.230 nan 0.000 0.429 129 Y N 5.297 125.679 120.300 0.138 0.000 2.568 129 Y HA 0.539 5.089 4.550 0.000 0.000 0.327 129 Y C -1.956 174.099 175.900 0.258 0.000 1.163 129 Y CA -2.406 55.788 58.100 0.158 0.000 1.219 129 Y CB 0.897 39.424 38.460 0.111 0.000 1.308 129 Y HN 0.554 nan 8.280 nan 0.000 0.503 130 P HA 0.165 nan 4.420 nan 0.000 0.276 130 P C -0.259 177.153 177.300 0.186 0.000 1.230 130 P CA 0.303 63.587 63.100 0.307 0.000 0.776 130 P CB 1.087 32.917 31.700 0.216 0.000 0.888 131 G N 2.359 111.191 108.800 0.053 0.000 3.267 131 G HA2 0.113 4.073 3.960 0.001 0.000 0.200 131 G HA3 0.113 4.073 3.960 0.001 0.000 0.200 131 G C 0.640 175.493 174.900 -0.079 0.000 1.603 131 G CA -0.198 44.895 45.100 -0.012 0.000 0.753 131 G HN 0.266 nan 8.290 nan 0.000 0.755 132 K N -0.531 119.780 120.400 -0.147 0.000 2.228 132 K HA 0.261 4.581 4.320 0.001 0.000 0.202 132 K C 0.678 177.174 176.600 -0.173 0.000 1.051 132 K CA 0.301 56.509 56.287 -0.131 0.000 0.960 132 K CB -0.107 32.318 32.500 -0.124 0.000 0.743 132 K HN 0.100 nan 8.250 nan 0.000 0.458 133 L N 0.659 121.679 121.223 -0.338 0.000 2.343 133 L HA 0.207 4.547 4.340 0.001 0.000 0.275 133 L C 0.524 177.311 176.870 -0.138 0.000 1.056 133 L CA -0.424 54.218 54.840 -0.330 0.000 0.804 133 L CB 1.414 43.066 42.059 -0.679 0.000 1.203 133 L HN -0.180 nan 8.230 nan 0.000 0.440 134 K N 0.340 120.765 120.400 0.040 0.000 2.358 134 K HA 0.146 4.466 4.320 0.001 0.000 0.200 134 K C -0.173 176.568 176.600 0.234 0.000 1.030 134 K CA -0.014 56.356 56.287 0.139 0.000 1.097 134 K CB 0.649 33.199 32.500 0.084 0.000 0.862 134 K HN 0.577 nan 8.250 nan 0.000 0.534 135 S N -1.218 114.678 115.700 0.327 0.000 2.537 135 S HA 0.296 4.766 4.470 0.001 0.000 0.270 135 S C 0.495 175.315 174.600 0.366 0.000 1.142 135 S CA -0.841 57.533 58.200 0.289 0.000 0.870 135 S CB 0.627 63.929 63.200 0.170 0.000 1.112 135 S HN 0.001 nan 8.310 nan 0.000 0.466 136 L N 1.396 122.750 121.223 0.218 0.000 2.189 136 L HA -0.088 4.252 4.340 0.001 0.000 0.214 136 L C 2.713 179.721 176.870 0.229 0.000 1.097 136 L CA 2.039 56.995 54.840 0.193 0.000 0.764 136 L CB -0.682 41.445 42.059 0.112 0.000 0.900 136 L HN 0.969 nan 8.230 nan 0.000 0.436 137 E N 1.252 121.556 120.200 0.173 0.000 2.160 137 E HA -0.256 4.095 4.350 0.001 0.000 0.195 137 E C 1.670 178.337 176.600 0.112 0.000 0.991 137 E CA 1.511 57.984 56.400 0.123 0.000 0.810 137 E CB -0.161 29.595 29.700 0.094 0.000 0.742 137 E HN 0.507 nan 8.360 nan 0.000 0.466 138 E N 0.245 120.548 120.200 0.171 0.000 2.511 138 E HA 0.051 4.401 4.350 0.001 0.000 0.196 138 E C -0.230 176.433 176.600 0.104 0.000 1.066 138 E CA 0.131 56.607 56.400 0.127 0.000 0.871 138 E CB 0.340 30.112 29.700 0.120 0.000 0.863 138 E HN 0.115 nan 8.360 nan 0.000 0.520 139 V N 2.333 122.301 119.914 0.091 0.000 2.720 139 V HA -0.083 4.037 4.120 0.001 0.000 0.307 139 V C 0.588 176.577 176.094 -0.176 0.000 1.071 139 V CA 0.524 62.738 62.300 -0.143 0.000 1.199 139 V CB 0.153 31.536 31.823 -0.733 0.000 0.900 139 V HN 0.089 nan 8.190 nan 0.000 0.494 140 K N 1.890 122.189 120.400 -0.169 0.000 2.350 140 K HA 0.355 4.675 4.320 0.001 0.000 0.241 140 K C -0.471 176.039 176.600 -0.151 0.000 0.994 140 K CA -0.893 55.316 56.287 -0.131 0.000 0.839 140 K CB 1.729 34.180 32.500 -0.082 0.000 1.244 140 K HN 0.771 nan 8.250 nan 0.000 0.443 141 D N 0.275 120.610 120.400 -0.110 0.000 2.401 141 D HA 0.111 4.752 4.640 0.001 0.000 0.254 141 D C 0.667 176.925 176.300 -0.070 0.000 1.192 141 D CA 1.346 55.291 54.000 -0.092 0.000 0.885 141 D CB 0.440 41.202 40.800 -0.062 0.000 1.147 141 D HN 0.751 nan 8.370 nan 0.000 0.478 142 G N 2.683 111.445 108.800 -0.063 0.000 2.176 142 G HA2 -0.246 3.714 3.960 0.001 0.000 0.232 142 G HA3 -0.246 3.714 3.960 0.001 0.000 0.232 142 G C 0.492 175.372 174.900 -0.032 0.000 0.986 142 G CA 0.177 45.255 45.100 -0.035 0.000 0.643 142 G HN 0.563 nan 8.290 nan 0.000 0.522 143 S N 1.244 116.909 115.700 -0.058 0.000 2.563 143 S HA 0.466 4.937 4.470 0.001 0.000 0.284 143 S C 0.889 175.508 174.600 0.031 0.000 1.331 143 S CA 0.764 58.944 58.200 -0.034 0.000 1.047 143 S CB 0.902 64.072 63.200 -0.050 0.000 0.859 143 S HN 1.193 nan 8.310 nan 0.000 0.514 144 T N -0.306 114.274 114.554 0.044 0.000 2.837 144 T HA 0.639 4.989 4.350 0.001 0.000 0.285 144 T C -0.512 174.293 174.700 0.174 0.000 0.984 144 T CA -0.774 61.378 62.100 0.086 0.000 1.049 144 T CB 0.809 69.704 68.868 0.045 0.000 0.947 144 T HN 0.250 nan 8.240 nan 0.000 0.472 145 V N 3.296 123.334 119.914 0.207 0.000 2.525 145 V HA 0.530 4.651 4.120 0.001 0.000 0.299 145 V C 0.301 176.514 176.094 0.198 0.000 1.034 145 V CA -0.992 61.470 62.300 0.269 0.000 0.863 145 V CB 1.808 33.818 31.823 0.313 0.000 0.999 145 V HN 1.208 nan 8.190 nan 0.000 0.423 146 S N 3.736 119.545 115.700 0.182 0.000 2.586 146 S HA 0.915 5.386 4.470 0.001 0.000 0.274 146 S C -0.158 174.542 174.600 0.167 0.000 1.281 146 S CA -0.075 58.216 58.200 0.151 0.000 1.035 146 S CB 1.920 65.188 63.200 0.113 0.000 0.962 146 S HN 1.477 nan 8.310 nan 0.000 0.512 147 A N 2.319 125.249 122.820 0.182 0.000 2.587 147 A HA 0.875 5.195 4.320 0.001 0.000 0.293 147 A C -3.096 174.628 177.584 0.233 0.000 1.087 147 A CA -2.051 50.114 52.037 0.214 0.000 0.692 147 A CB 1.090 20.252 19.000 0.269 0.000 1.291 147 A HN 0.659 nan 8.150 nan 0.000 0.407 148 P HA 0.111 nan 4.420 nan 0.000 0.271 148 P C -0.284 177.178 177.300 0.270 0.000 1.218 148 P CA 0.031 63.277 63.100 0.243 0.000 0.780 148 P CB 0.629 32.499 31.700 0.284 0.000 0.901 149 N N 0.404 119.208 118.700 0.174 0.000 2.336 149 N HA -0.050 4.690 4.740 0.001 0.000 0.189 149 N C -0.094 175.477 175.510 0.101 0.000 1.113 149 N CA 0.098 53.193 53.050 0.076 0.000 0.858 149 N CB -0.466 38.039 38.487 0.030 0.000 0.970 149 N HN 0.349 nan 8.380 nan 0.000 0.471 150 D N 0.462 120.998 120.400 0.227 0.000 2.255 150 D HA 0.130 4.770 4.640 0.001 0.000 0.249 150 D C -1.667 174.789 176.300 0.260 0.000 1.078 150 D CA -1.525 52.626 54.000 0.252 0.000 0.896 150 D CB 2.056 43.099 40.800 0.405 0.000 1.194 150 D HN -0.069 nan 8.370 nan 0.000 0.429 151 P HA -0.305 nan 4.420 nan 0.000 0.215 151 P C 1.570 179.022 177.300 0.253 0.000 1.163 151 P CA 2.066 65.286 63.100 0.200 0.000 0.894 151 P CB -0.031 31.734 31.700 0.108 0.000 0.791 152 S N -0.843 115.008 115.700 0.252 0.000 2.382 152 S HA -0.129 4.341 4.470 0.001 0.000 0.228 152 S C 1.977 176.753 174.600 0.293 0.000 1.027 152 S CA 1.150 59.534 58.200 0.307 0.000 0.991 152 S CB -1.252 62.197 63.200 0.414 0.000 0.823 152 S HN 0.094 nan 8.310 nan 0.000 0.469 153 N N 0.319 119.220 118.700 0.335 0.000 2.333 153 N HA 0.090 4.830 4.740 0.001 0.000 0.178 153 N C 1.328 176.942 175.510 0.173 0.000 1.018 153 N CA 0.827 54.014 53.050 0.228 0.000 0.882 153 N CB -0.403 38.281 38.487 0.327 0.000 0.984 153 N HN 0.506 nan 8.380 nan 0.000 0.434 154 F N 2.395 122.408 119.950 0.105 0.000 2.186 154 F HA -0.011 4.516 4.527 0.000 0.000 0.299 154 F C 2.236 178.061 175.800 0.041 0.000 1.090 154 F CA 0.875 58.920 58.000 0.074 0.000 1.307 154 F CB -0.296 38.753 39.000 0.082 0.000 1.019 154 F HN -0.033 nan 8.300 nan 0.000 0.489 155 A N 0.946 123.792 122.820 0.043 0.000 1.940 155 A HA -0.208 4.112 4.320 0.001 0.000 0.219 155 A C 2.385 179.880 177.584 -0.148 0.000 1.176 155 A CA 1.692 53.698 52.037 -0.051 0.000 0.631 155 A CB -0.718 18.330 19.000 0.080 0.000 0.814 155 A HN 0.434 nan 8.150 nan 0.000 0.446 156 R N -0.677 119.721 120.500 -0.171 0.000 2.105 156 R HA -0.100 4.241 4.340 0.001 0.000 0.239 156 R C 2.026 178.197 176.300 -0.215 0.000 1.135 156 R CA 1.504 57.454 56.100 -0.250 0.000 0.967 156 R CB -0.632 29.404 30.300 -0.439 0.000 0.861 156 R HN 0.443 nan 8.270 nan 0.000 0.442 157 V N 1.645 121.412 119.914 -0.246 0.000 2.358 157 V HA -0.207 3.914 4.120 0.001 0.000 0.246 157 V C 2.404 178.320 176.094 -0.296 0.000 1.047 157 V CA 1.523 63.673 62.300 -0.250 0.000 1.035 157 V CB -0.427 31.247 31.823 -0.249 0.000 0.658 157 V HN 0.257 nan 8.190 nan 0.000 0.452 158 L N -0.374 120.606 121.223 -0.404 0.000 2.046 158 L HA -0.160 4.180 4.340 0.001 0.000 0.208 158 L C 2.507 179.263 176.870 -0.190 0.000 1.077 158 L CA 1.212 55.870 54.840 -0.302 0.000 0.747 158 L CB -0.781 41.094 42.059 -0.307 0.000 0.896 158 L HN 0.198 nan 8.230 nan 0.000 0.432 159 V N -0.291 119.527 119.914 -0.159 0.000 2.407 159 V HA -0.352 3.768 4.120 0.001 0.000 0.248 159 V C 2.419 178.434 176.094 -0.132 0.000 1.055 159 V CA 2.063 64.300 62.300 -0.104 0.000 1.049 159 V CB -0.372 31.419 31.823 -0.052 0.000 0.662 159 V HN 0.461 nan 8.190 nan 0.000 0.455 160 M N -0.772 118.727 119.600 -0.168 0.000 2.099 160 M HA -0.131 4.349 4.480 0.001 0.000 0.262 160 M C 2.124 178.168 176.300 -0.425 0.000 1.067 160 M CA 1.900 57.058 55.300 -0.238 0.000 1.124 160 M CB -0.139 32.344 32.600 -0.195 0.000 1.353 160 M HN 0.244 nan 8.290 nan 0.000 0.410 161 L N 0.040 121.056 121.223 -0.344 0.000 2.079 161 L HA -0.277 4.063 4.340 0.001 0.000 0.210 161 L C 2.405 179.112 176.870 -0.273 0.000 1.081 161 L CA 1.637 56.275 54.840 -0.337 0.000 0.752 161 L CB -1.101 40.876 42.059 -0.138 0.000 0.896 161 L HN 0.503 nan 8.230 nan 0.000 0.433 162 D N 0.338 120.622 120.400 -0.193 0.000 2.117 162 D HA -0.208 4.433 4.640 0.001 0.000 0.198 162 D C 1.824 178.022 176.300 -0.171 0.000 0.982 162 D CA 1.349 55.270 54.000 -0.131 0.000 0.828 162 D CB 0.142 40.890 40.800 -0.086 0.000 0.967 162 D HN 0.439 nan 8.370 nan 0.000 0.464 163 E N 0.134 120.200 120.200 -0.225 0.000 2.110 163 E HA -0.122 4.228 4.350 0.001 0.000 0.193 163 E C 2.306 178.688 176.600 -0.363 0.000 0.988 163 E CA 0.459 56.726 56.400 -0.222 0.000 0.804 163 E CB -0.027 29.583 29.700 -0.150 0.000 0.745 163 E HN 0.363 nan 8.360 nan 0.000 0.458 164 L N -0.251 120.593 121.223 -0.631 0.000 2.552 164 L HA 0.029 4.369 4.340 0.001 0.000 0.227 164 L C 1.491 178.127 176.870 -0.391 0.000 1.146 164 L CA 0.481 54.847 54.840 -0.789 0.000 0.858 164 L CB -0.188 40.961 42.059 -1.517 0.000 0.969 164 L HN 0.358 nan 8.230 nan 0.000 0.451 165 G N -1.457 107.229 108.800 -0.190 0.000 2.162 165 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 165 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 165 G C 0.403 175.422 174.900 0.197 0.000 0.976 165 G CA 0.313 45.422 45.100 0.014 0.000 0.655 165 G HN 0.348 nan 8.290 nan 0.000 0.533 166 W N 0.513 121.738 121.300 -0.125 0.000 2.584 166 W HA 0.463 5.123 4.660 0.001 0.000 0.264 166 W C 1.691 178.169 176.519 -0.068 0.000 1.264 166 W CA 0.744 58.031 57.345 -0.097 0.000 1.306 166 W CB -0.337 29.049 29.460 -0.122 0.000 1.110 166 W HN 0.644 nan 8.180 nan 0.000 0.606 167 I N -2.515 118.136 120.570 0.136 0.000 3.195 167 I HA 0.629 4.799 4.170 0.001 0.000 0.313 167 I C -0.957 175.175 176.117 0.026 0.000 1.237 167 I CA -1.595 59.745 61.300 0.067 0.000 0.963 167 I CB 2.252 40.281 38.000 0.048 0.000 1.278 167 I HN -0.426 nan 8.210 nan 0.000 0.460 168 K N 3.107 123.518 120.400 0.018 0.000 2.502 168 K HA 0.643 4.963 4.320 0.001 0.000 0.254 168 K C -1.789 174.813 176.600 0.005 0.000 0.947 168 K CA -0.382 55.909 56.287 0.007 0.000 0.834 168 K CB 1.344 33.851 32.500 0.012 0.000 1.112 168 K HN 0.770 nan 8.250 nan 0.000 0.427 169 L N 3.584 124.805 121.223 -0.005 0.000 2.421 169 L HA 0.421 4.761 4.340 0.001 0.000 0.263 169 L C 0.434 177.306 176.870 0.004 0.000 1.122 169 L CA -0.802 54.038 54.840 -0.001 0.000 0.804 169 L CB 0.992 43.045 42.059 -0.010 0.000 1.150 169 L HN 0.555 nan 8.230 nan 0.000 0.457 170 K N 1.012 121.417 120.400 0.009 0.000 2.319 170 K HA 0.108 4.429 4.320 0.001 0.000 0.265 170 K C -0.811 175.793 176.600 0.007 0.000 1.000 170 K CA -0.612 55.681 56.287 0.010 0.000 0.943 170 K CB 0.365 32.873 32.500 0.013 0.000 0.950 170 K HN 0.413 nan 8.250 nan 0.000 0.485 171 D N 0.380 120.785 120.400 0.007 0.000 2.372 171 D HA 0.103 4.743 4.640 0.001 0.000 0.243 171 D C 1.242 177.546 176.300 0.007 0.000 1.121 171 D CA 0.661 54.665 54.000 0.006 0.000 0.898 171 D CB 1.204 42.007 40.800 0.005 0.000 1.202 171 D HN 0.787 nan 8.370 nan 0.000 0.428 172 G N 0.706 109.510 108.800 0.007 0.000 2.184 172 G HA2 -0.297 3.663 3.960 0.001 0.000 0.264 172 G HA3 -0.297 3.663 3.960 0.001 0.000 0.264 172 G C 0.495 175.400 174.900 0.009 0.000 0.975 172 G CA 0.594 45.699 45.100 0.007 0.000 0.642 172 G HN 0.601 nan 8.290 nan 0.000 0.536 173 I N -0.646 119.930 120.570 0.011 0.000 2.720 173 I HA 0.609 4.780 4.170 0.001 0.000 0.287 173 I C 0.247 176.374 176.117 0.016 0.000 1.090 173 I CA -1.860 59.449 61.300 0.014 0.000 1.384 173 I CB 0.564 38.574 38.000 0.017 0.000 1.420 173 I HN 0.048 nan 8.210 nan 0.000 0.575 174 N N 6.514 125.225 118.700 0.019 0.000 2.416 174 N HA 0.202 4.942 4.740 0.001 0.000 0.265 174 N C -1.607 173.921 175.510 0.031 0.000 1.195 174 N CA -2.159 50.903 53.050 0.021 0.000 0.943 174 N CB 0.467 38.966 38.487 0.020 0.000 1.115 174 N HN 0.498 nan 8.380 nan 0.000 0.481 175 P HA -0.139 nan 4.420 nan 0.000 0.222 175 P C 1.194 178.541 177.300 0.077 0.000 1.147 175 P CA 0.985 64.112 63.100 0.044 0.000 0.790 175 P CB 0.372 32.097 31.700 0.043 0.000 0.780 176 L N -0.139 121.129 121.223 0.075 0.000 2.291 176 L HA -0.014 4.327 4.340 0.001 0.000 0.214 176 L C 1.807 178.744 176.870 0.112 0.000 1.120 176 L CA 1.852 56.758 54.840 0.109 0.000 0.799 176 L CB -0.971 41.118 42.059 0.050 0.000 0.925 176 L HN 0.153 nan 8.230 nan 0.000 0.446 177 T N -3.836 110.767 114.554 0.081 0.000 3.200 177 T HA 0.439 4.789 4.350 0.001 0.000 0.284 177 T C 0.587 175.339 174.700 0.086 0.000 1.009 177 T CA -0.143 62.008 62.100 0.084 0.000 0.907 177 T CB 0.217 69.120 68.868 0.059 0.000 1.120 177 T HN 0.104 nan 8.240 nan 0.000 0.534 178 A N 2.130 124.994 122.820 0.073 0.000 2.567 178 A HA 0.533 4.854 4.320 0.001 0.000 0.240 178 A C 0.792 178.441 177.584 0.109 0.000 1.053 178 A CA 0.093 52.165 52.037 0.058 0.000 0.755 178 A CB -0.216 18.791 19.000 0.012 0.000 0.978 178 A HN 0.962 nan 8.150 nan 0.000 0.507 179 S N 1.789 117.567 115.700 0.130 0.000 2.732 179 S HA 0.526 4.996 4.470 0.001 0.000 0.293 179 S C 0.661 175.385 174.600 0.207 0.000 1.159 179 S CA -0.612 57.728 58.200 0.234 0.000 0.847 179 S CB 1.228 64.531 63.200 0.172 0.000 1.169 179 S HN 0.599 nan 8.310 nan 0.000 0.501 180 K N 0.404 120.968 120.400 0.274 0.000 2.113 180 K HA -0.141 4.180 4.320 0.001 0.000 0.208 180 K C 2.230 178.894 176.600 0.108 0.000 1.047 180 K CA 1.586 57.990 56.287 0.195 0.000 0.928 180 K CB -0.775 31.827 32.500 0.170 0.000 0.716 180 K HN 0.709 nan 8.250 nan 0.000 0.446 181 A N 1.698 124.570 122.820 0.086 0.000 2.076 181 A HA -0.179 4.142 4.320 0.001 0.000 0.220 181 A C 1.275 178.888 177.584 0.049 0.000 1.160 181 A CA 1.646 53.717 52.037 0.057 0.000 0.653 181 A CB -0.203 18.824 19.000 0.045 0.000 0.801 181 A HN 0.213 nan 8.150 nan 0.000 0.455 182 D N -0.394 120.040 120.400 0.056 0.000 2.349 182 D HA 0.120 4.761 4.640 0.001 0.000 0.224 182 D C 0.253 176.573 176.300 0.033 0.000 1.029 182 D CA 0.210 54.234 54.000 0.040 0.000 0.879 182 D CB 0.010 40.834 40.800 0.039 0.000 0.906 182 D HN 0.455 nan 8.370 nan 0.000 0.528 183 I N 1.340 121.934 120.570 0.041 0.000 2.379 183 I HA 0.068 4.238 4.170 0.001 0.000 0.290 183 I C 1.504 177.637 176.117 0.028 0.000 1.063 183 I CA -0.457 60.863 61.300 0.033 0.000 1.351 183 I CB 1.645 39.672 38.000 0.046 0.000 1.410 183 I HN -0.152 nan 8.210 nan 0.000 0.505 184 A N 5.737 128.569 122.820 0.021 0.000 1.854 184 A HA 0.029 4.349 4.320 0.001 0.000 0.214 184 A C 0.562 178.158 177.584 0.020 0.000 1.192 184 A CA 1.161 53.209 52.037 0.018 0.000 0.611 184 A CB 0.009 19.017 19.000 0.014 0.000 0.832 184 A HN 0.734 nan 8.150 nan 0.000 0.442 185 E N -1.104 119.109 120.200 0.021 0.000 2.321 185 E HA 0.291 4.641 4.350 0.001 0.000 0.278 185 E C -1.232 175.385 176.600 0.029 0.000 0.902 185 E CA -0.566 55.848 56.400 0.022 0.000 0.758 185 E CB 1.157 30.869 29.700 0.018 0.000 1.213 185 E HN 0.218 nan 8.360 nan 0.000 0.426 186 N N 4.012 122.731 118.700 0.031 0.000 3.188 186 N HA 0.125 4.866 4.740 0.001 0.000 0.279 186 N C 0.526 176.054 175.510 0.031 0.000 1.213 186 N CA 0.084 53.157 53.050 0.039 0.000 1.138 186 N CB 0.067 38.579 38.487 0.042 0.000 1.417 186 N HN 0.619 nan 8.380 nan 0.000 0.526 187 L N 0.875 122.118 121.223 0.034 0.000 2.011 187 L HA -0.261 4.079 4.340 0.001 0.000 0.225 187 L C 1.755 178.626 176.870 0.003 0.000 1.084 187 L CA 1.356 56.210 54.840 0.024 0.000 0.791 187 L CB -0.306 41.776 42.059 0.040 0.000 0.898 187 L HN 0.280 nan 8.230 nan 0.000 0.440 188 K N -0.325 120.074 120.400 -0.002 0.000 2.444 188 K HA 0.046 4.366 4.320 0.001 0.000 0.193 188 K C 0.400 176.966 176.600 -0.056 0.000 1.024 188 K CA -0.013 56.231 56.287 -0.072 0.000 1.077 188 K CB -0.259 32.124 32.500 -0.195 0.000 0.833 188 K HN 0.325 nan 8.250 nan 0.000 0.517 189 N N 1.406 120.099 118.700 -0.012 0.000 2.754 189 N HA -0.174 4.566 4.740 0.001 0.000 0.248 189 N C -0.585 174.928 175.510 0.004 0.000 1.093 189 N CA 0.311 53.360 53.050 -0.002 0.000 0.699 189 N CB -0.615 37.862 38.487 -0.015 0.000 1.016 189 N HN 0.120 nan 8.380 nan 0.000 0.552 190 I N 0.971 121.556 120.570 0.025 0.000 2.683 190 I HA -0.051 4.120 4.170 0.001 0.000 0.286 190 I C 1.212 177.373 176.117 0.073 0.000 1.175 190 I CA 0.680 62.013 61.300 0.055 0.000 1.429 190 I CB 0.585 38.662 38.000 0.127 0.000 1.371 190 I HN -0.041 nan 8.210 nan 0.000 0.569 191 K N 8.047 128.492 120.400 0.074 0.000 2.257 191 K HA 0.379 4.700 4.320 0.001 0.000 0.270 191 K C -0.477 176.190 176.600 0.112 0.000 1.098 191 K CA -0.546 55.787 56.287 0.077 0.000 0.943 191 K CB 0.143 32.674 32.500 0.051 0.000 1.316 191 K HN 0.445 nan 8.250 nan 0.000 0.447 192 I N 4.401 125.053 120.570 0.136 0.000 2.363 192 I HA 0.057 4.227 4.170 0.001 0.000 0.292 192 I C 0.145 176.355 176.117 0.157 0.000 1.075 192 I CA -0.650 60.758 61.300 0.180 0.000 1.333 192 I CB 0.969 39.125 38.000 0.261 0.000 1.415 192 I HN -0.000 nan 8.210 nan 0.000 0.502 193 V N 7.096 127.095 119.914 0.142 0.000 2.334 193 V HA 0.164 4.285 4.120 0.001 0.000 0.267 193 V C 0.344 176.507 176.094 0.115 0.000 1.040 193 V CA -0.623 61.739 62.300 0.103 0.000 0.866 193 V CB 0.503 32.374 31.823 0.080 0.000 1.019 193 V HN 0.679 nan 8.190 nan 0.000 0.468 194 E N 5.399 125.651 120.200 0.087 0.000 2.289 194 E HA 0.638 4.988 4.350 0.001 0.000 0.278 194 E C -0.830 175.799 176.600 0.048 0.000 1.032 194 E CA -0.216 56.229 56.400 0.075 0.000 0.854 194 E CB 1.369 31.053 29.700 -0.028 0.000 1.046 194 E HN 0.512 nan 8.360 nan 0.000 0.409 195 L N 1.543 122.803 121.223 0.062 0.000 2.403 195 L HA 0.373 4.714 4.340 0.001 0.000 0.253 195 L C -0.334 176.555 176.870 0.033 0.000 1.045 195 L CA -1.243 53.617 54.840 0.032 0.000 0.845 195 L CB 1.725 43.794 42.059 0.017 0.000 1.447 195 L HN 0.381 nan 8.230 nan 0.000 0.411 196 E N 0.422 120.622 120.200 0.000 0.000 2.384 196 E HA 0.225 4.576 4.350 0.001 0.000 0.266 196 E C 0.750 177.301 176.600 -0.082 0.000 1.012 196 E CA 0.782 57.176 56.400 -0.010 0.000 0.901 196 E CB 1.661 31.338 29.700 -0.037 0.000 0.967 196 E HN 0.587 nan 8.360 nan 0.000 0.435 197 A N 4.829 127.616 122.820 -0.056 0.000 1.896 197 A HA -0.327 3.994 4.320 0.001 0.000 0.220 197 A C 2.121 179.353 177.584 -0.587 0.000 1.206 197 A CA 2.624 54.581 52.037 -0.134 0.000 0.647 197 A CB -1.261 17.765 19.000 0.043 0.000 0.828 197 A HN 0.782 nan 8.150 nan 0.000 0.455 198 A N -1.778 120.462 122.820 -0.966 0.000 2.131 198 A HA -0.146 4.175 4.320 0.001 0.000 0.220 198 A C 1.923 179.140 177.584 -0.612 0.000 1.158 198 A CA 1.632 52.872 52.037 -1.328 0.000 0.665 198 A CB -0.313 18.194 19.000 -0.822 0.000 0.795 198 A HN 0.585 nan 8.150 nan 0.000 0.460 199 Q N -0.688 118.900 119.800 -0.353 0.000 2.392 199 Q HA 0.192 4.532 4.340 0.001 0.000 0.203 199 Q C 1.839 177.760 176.000 -0.132 0.000 0.917 199 Q CA 0.197 55.886 55.803 -0.191 0.000 0.939 199 Q CB -0.182 28.486 28.738 -0.116 0.000 1.063 199 Q HN 0.721 nan 8.270 nan 0.000 0.516 200 L N 0.887 122.027 121.223 -0.137 0.000 2.042 200 L HA -0.180 4.160 4.340 0.001 0.000 0.210 200 L C -0.525 176.318 176.870 -0.044 0.000 1.076 200 L CA 1.509 56.320 54.840 -0.048 0.000 0.749 200 L CB -1.853 40.207 42.059 0.001 0.000 0.893 200 L HN 0.125 nan 8.230 nan 0.000 0.432 201 P HA -0.181 nan 4.420 nan 0.000 0.215 201 P C 1.312 178.580 177.300 -0.053 0.000 1.157 201 P CA 1.509 64.562 63.100 -0.077 0.000 0.874 201 P CB -0.049 31.603 31.700 -0.079 0.000 0.790 202 R N -0.521 119.946 120.500 -0.055 0.000 2.276 202 R HA 0.025 4.366 4.340 0.001 0.000 0.203 202 R C 2.093 178.379 176.300 -0.024 0.000 1.017 202 R CA 1.195 57.272 56.100 -0.038 0.000 1.010 202 R CB -0.556 29.718 30.300 -0.043 0.000 0.900 202 R HN 0.305 nan 8.270 nan 0.000 0.469 203 S N 0.277 115.965 115.700 -0.018 0.000 2.561 203 S HA -0.015 4.455 4.470 0.001 0.000 0.225 203 S C 1.618 176.224 174.600 0.011 0.000 0.977 203 S CA 0.106 58.305 58.200 -0.001 0.000 0.926 203 S CB 0.010 63.216 63.200 0.011 0.000 0.769 203 S HN 0.233 nan 8.310 nan 0.000 0.533 204 R N 0.915 121.421 120.500 0.011 0.000 2.249 204 R HA 0.067 4.408 4.340 0.001 0.000 0.230 204 R C 2.122 178.422 176.300 0.000 0.000 1.121 204 R CA 1.124 57.236 56.100 0.020 0.000 0.997 204 R CB -0.474 29.840 30.300 0.024 0.000 0.867 204 R HN 0.607 nan 8.270 nan 0.000 0.465 205 A N 0.391 123.207 122.820 -0.006 0.000 2.218 205 A HA -0.021 4.300 4.320 0.001 0.000 0.209 205 A C 0.781 178.356 177.584 -0.016 0.000 1.168 205 A CA 0.655 52.684 52.037 -0.013 0.000 0.804 205 A CB 0.319 19.312 19.000 -0.012 0.000 0.834 205 A HN 0.124 nan 8.150 nan 0.000 0.482 206 D N -0.874 119.519 120.400 -0.011 0.000 2.479 206 D HA 0.174 4.814 4.640 0.001 0.000 0.216 206 D C 0.542 176.835 176.300 -0.012 0.000 1.110 206 D CA 0.739 54.732 54.000 -0.011 0.000 0.841 206 D CB 0.810 41.608 40.800 -0.004 0.000 1.040 206 D HN 0.356 nan 8.370 nan 0.000 0.505 207 V N -1.347 118.562 119.914 -0.010 0.000 3.046 207 V HA 0.444 4.564 4.120 0.001 0.000 0.316 207 V C 0.691 176.743 176.094 -0.070 0.000 1.104 207 V CA -0.743 61.551 62.300 -0.009 0.000 1.006 207 V CB 2.431 34.281 31.823 0.045 0.000 1.058 207 V HN -0.348 nan 8.190 nan 0.000 0.440 208 D N 0.595 120.919 120.400 -0.126 0.000 2.097 208 D HA 0.098 4.738 4.640 0.001 0.000 0.197 208 D C 0.013 175.952 176.300 -0.602 0.000 0.984 208 D CA 2.135 55.889 54.000 -0.409 0.000 0.826 208 D CB -0.058 40.471 40.800 -0.452 0.000 0.973 208 D HN 0.537 nan 8.370 nan 0.000 0.460 209 F N -0.860 119.160 119.950 0.117 0.000 2.588 209 F HA 0.615 5.142 4.527 0.001 0.000 0.310 209 F C -0.309 175.579 175.800 0.146 0.000 1.082 209 F CA -1.387 56.707 58.000 0.156 0.000 0.929 209 F CB 1.949 41.087 39.000 0.229 0.000 1.254 209 F HN -0.274 nan 8.300 nan 0.000 0.455 210 A N 1.428 124.463 122.820 0.358 0.000 2.343 210 A HA 0.761 5.081 4.320 0.001 0.000 0.308 210 A C -1.530 176.227 177.584 0.288 0.000 1.092 210 A CA -0.731 51.462 52.037 0.259 0.000 0.751 210 A CB 1.199 20.309 19.000 0.183 0.000 1.203 210 A HN 0.535 nan 8.150 nan 0.000 0.452 211 V N 3.681 123.728 119.914 0.221 0.000 2.334 211 V HA 0.329 4.449 4.120 0.001 0.000 0.267 211 V C -0.096 176.129 176.094 0.217 0.000 1.040 211 V CA -0.239 62.181 62.300 0.201 0.000 0.866 211 V CB 0.790 32.679 31.823 0.111 0.000 1.019 211 V HN 0.613 nan 8.190 nan 0.000 0.468 212 V N 4.669 124.768 119.914 0.309 0.000 2.547 212 V HA 0.377 4.497 4.120 0.001 0.000 0.299 212 V C 0.186 176.424 176.094 0.240 0.000 1.040 212 V CA -1.055 61.379 62.300 0.224 0.000 0.913 212 V CB 1.969 33.826 31.823 0.058 0.000 0.992 212 V HN 0.875 nan 8.190 nan 0.000 0.449 213 N N 2.662 121.509 118.700 0.245 0.000 2.513 213 N HA 0.257 4.997 4.740 0.001 0.000 0.268 213 N C 1.383 176.984 175.510 0.150 0.000 1.180 213 N CA 0.608 53.800 53.050 0.236 0.000 0.948 213 N CB 1.141 39.867 38.487 0.398 0.000 1.083 213 N HN 0.846 nan 8.380 nan 0.000 0.455 214 G N 2.056 110.887 108.800 0.051 0.000 2.476 214 G HA2 -0.390 3.570 3.960 0.001 0.000 0.218 214 G HA3 -0.390 3.570 3.960 0.001 0.000 0.218 214 G C 1.316 176.150 174.900 -0.110 0.000 1.164 214 G CA 1.043 46.109 45.100 -0.055 0.000 0.768 214 G HN 0.817 nan 8.290 nan 0.000 0.560 215 N N -0.187 118.412 118.700 -0.168 0.000 2.166 215 N HA -0.173 4.567 4.740 0.001 0.000 0.186 215 N C 1.949 177.345 175.510 -0.190 0.000 1.019 215 N CA 1.485 54.378 53.050 -0.261 0.000 0.856 215 N CB -0.657 37.626 38.487 -0.340 0.000 0.993 215 N HN 0.529 nan 8.380 nan 0.000 0.426 216 Y N 1.013 121.308 120.300 -0.009 0.000 2.337 216 Y HA 0.129 4.680 4.550 0.001 0.000 0.293 216 Y C 2.907 178.764 175.900 -0.071 0.000 1.123 216 Y CA 0.706 58.783 58.100 -0.039 0.000 1.201 216 Y CB -0.043 38.386 38.460 -0.050 0.000 1.011 216 Y HN 0.202 nan 8.280 nan 0.000 0.545 217 A N 0.415 123.262 122.820 0.046 0.000 1.877 217 A HA -0.156 4.164 4.320 0.001 0.000 0.216 217 A C 2.027 179.586 177.584 -0.042 0.000 1.186 217 A CA 1.538 53.516 52.037 -0.099 0.000 0.620 217 A CB -0.649 18.238 19.000 -0.189 0.000 0.822 217 A HN 0.341 nan 8.150 nan 0.000 0.443 218 I N 1.029 121.600 120.570 0.002 0.000 2.252 218 I HA -0.159 4.011 4.170 0.001 0.000 0.245 218 I C 2.699 178.839 176.117 0.039 0.000 1.102 218 I CA 2.013 63.337 61.300 0.040 0.000 1.385 218 I CB -1.548 36.505 38.000 0.088 0.000 1.064 218 I HN 0.505 nan 8.210 nan 0.000 0.414 219 S N 0.378 116.101 115.700 0.037 0.000 2.481 219 S HA -0.058 4.412 4.470 0.001 0.000 0.231 219 S C 1.714 176.345 174.600 0.052 0.000 0.996 219 S CA 0.764 58.995 58.200 0.051 0.000 0.942 219 S CB -0.559 62.678 63.200 0.061 0.000 0.768 219 S HN 0.519 nan 8.310 nan 0.000 0.520 220 S N -0.127 115.598 115.700 0.041 0.000 2.597 220 S HA 0.532 5.002 4.470 0.001 0.000 0.224 220 S C 1.415 176.014 174.600 -0.002 0.000 0.955 220 S CA 0.251 58.462 58.200 0.017 0.000 0.933 220 S CB -0.342 62.858 63.200 0.001 0.000 0.788 220 S HN 1.345 nan 8.310 nan 0.000 0.488 221 G N 1.041 109.844 108.800 0.005 0.000 2.176 221 G HA2 -0.268 3.693 3.960 0.001 0.000 0.253 221 G HA3 -0.268 3.693 3.960 0.001 0.000 0.253 221 G C 0.056 174.953 174.900 -0.005 0.000 0.979 221 G CA 0.372 45.474 45.100 0.003 0.000 0.641 221 G HN 0.527 nan 8.290 nan 0.000 0.530 222 M N 0.057 119.638 119.600 -0.032 0.000 2.163 222 M HA 0.502 4.982 4.480 0.001 0.000 0.305 222 M C 0.508 176.812 176.300 0.008 0.000 1.166 222 M CA 0.088 55.358 55.300 -0.050 0.000 1.132 222 M CB 0.597 33.081 32.600 -0.194 0.000 1.413 222 M HN -0.083 nan 8.290 nan 0.000 0.478 223 K N 1.313 121.748 120.400 0.058 0.000 2.316 223 K HA 0.386 4.707 4.320 0.001 0.000 0.251 223 K C 0.432 177.154 176.600 0.203 0.000 0.934 223 K CA -0.460 55.891 56.287 0.107 0.000 0.802 223 K CB 1.800 34.354 32.500 0.090 0.000 1.171 223 K HN 0.680 nan 8.250 nan 0.000 0.426 224 L N 0.886 122.219 121.223 0.182 0.000 2.131 224 L HA -0.194 4.146 4.340 0.001 0.000 0.210 224 L C 2.134 179.081 176.870 0.127 0.000 1.092 224 L CA 1.764 56.719 54.840 0.192 0.000 0.759 224 L CB -0.723 41.406 42.059 0.116 0.000 0.903 224 L HN 0.780 nan 8.230 nan 0.000 0.435 225 T N -3.905 110.710 114.554 0.101 0.000 3.072 225 T HA -0.119 4.231 4.350 0.001 0.000 0.266 225 T C 1.415 176.158 174.700 0.072 0.000 1.127 225 T CA 0.720 62.854 62.100 0.057 0.000 1.107 225 T CB -0.196 68.700 68.868 0.047 0.000 0.910 225 T HN 0.422 nan 8.240 nan 0.000 0.513 226 E N 1.439 121.734 120.200 0.157 0.000 2.358 226 E HA 0.274 4.624 4.350 0.001 0.000 0.195 226 E C 1.199 177.881 176.600 0.137 0.000 1.010 226 E CA 0.122 56.638 56.400 0.193 0.000 0.856 226 E CB -0.128 29.743 29.700 0.285 0.000 0.795 226 E HN 0.707 nan 8.360 nan 0.000 0.504 227 A N 0.915 123.681 122.820 -0.090 0.000 2.520 227 A HA 0.031 4.352 4.320 0.001 0.000 0.235 227 A C 0.896 178.355 177.584 -0.208 0.000 1.065 227 A CA 0.190 51.905 52.037 -0.535 0.000 0.764 227 A CB 0.251 18.791 19.000 -0.767 0.000 1.002 227 A HN 0.216 nan 8.150 nan 0.000 0.502 228 L N 0.343 121.472 121.223 -0.158 0.000 2.513 228 L HA 0.322 4.662 4.340 0.001 0.000 0.222 228 L C -0.021 176.848 176.870 -0.003 0.000 1.096 228 L CA 0.465 55.285 54.840 -0.034 0.000 0.857 228 L CB -0.018 42.054 42.059 0.021 0.000 1.026 228 L HN 0.682 nan 8.230 nan 0.000 0.469 229 F N 0.277 120.069 119.950 -0.264 0.000 2.622 229 F HA 0.375 4.902 4.527 0.000 0.000 0.318 229 F C -1.194 174.442 175.800 -0.274 0.000 1.135 229 F CA -0.596 57.250 58.000 -0.257 0.000 1.015 229 F CB 1.382 40.197 39.000 -0.309 0.000 1.275 229 F HN -0.211 nan 8.300 nan 0.000 0.457 230 Q N 3.872 123.201 119.800 -0.785 0.000 2.342 230 Q HA 0.247 4.587 4.340 0.001 0.000 0.267 230 Q C -0.932 174.699 176.000 -0.614 0.000 1.038 230 Q CA -1.076 54.405 55.803 -0.536 0.000 0.832 230 Q CB 2.481 30.980 28.738 -0.398 0.000 1.323 230 Q HN 0.681 nan 8.270 nan 0.000 0.448 231 E N 4.300 124.320 120.200 -0.299 0.000 2.498 231 E HA -0.046 4.304 4.350 0.001 0.000 0.252 231 E C -1.505 174.946 176.600 -0.248 0.000 1.025 231 E CA -1.095 55.191 56.400 -0.190 0.000 0.938 231 E CB 0.649 30.266 29.700 -0.138 0.000 0.947 231 E HN 0.331 nan 8.360 nan 0.000 0.478 232 P HA -0.049 nan 4.420 nan 0.000 0.231 232 P C 0.445 177.704 177.300 -0.069 0.000 1.168 232 P CA 0.173 63.187 63.100 -0.142 0.000 0.779 232 P CB 0.369 32.022 31.700 -0.080 0.000 0.844 233 S N -0.603 115.072 115.700 -0.041 0.000 2.579 233 S HA 0.182 4.652 4.470 0.001 0.000 0.275 233 S C 0.212 174.755 174.600 -0.094 0.000 1.345 233 S CA -0.291 57.936 58.200 0.045 0.000 1.031 233 S CB -0.114 63.155 63.200 0.114 0.000 0.892 233 S HN -0.026 nan 8.310 nan 0.000 0.529 234 F N 1.601 121.549 119.950 -0.003 0.000 2.683 234 F HA 0.396 4.924 4.527 0.001 0.000 0.306 234 F C 1.743 177.501 175.800 -0.070 0.000 1.102 234 F CA -0.056 57.927 58.000 -0.028 0.000 1.244 234 F CB 0.029 39.004 39.000 -0.042 0.000 1.029 234 F HN 0.709 nan 8.300 nan 0.000 0.545 235 A N -1.150 121.657 122.820 -0.022 0.000 2.206 235 A HA -0.053 4.267 4.320 0.001 0.000 0.211 235 A C 0.726 177.999 177.584 -0.518 0.000 1.158 235 A CA 1.023 52.900 52.037 -0.268 0.000 0.761 235 A CB -0.748 17.992 19.000 -0.432 0.000 0.801 235 A HN 0.473 nan 8.150 nan 0.000 0.473 236 Y N -0.856 119.404 120.300 -0.067 0.000 2.681 236 Y HA 0.295 4.846 4.550 0.003 0.000 0.267 236 Y C 0.422 176.308 175.900 -0.022 0.000 1.166 236 Y CA -0.799 57.230 58.100 -0.118 0.000 1.209 236 Y CB 0.022 38.305 38.460 -0.296 0.000 1.161 236 Y HN -0.044 nan 8.280 nan 0.000 0.534 237 V N 2.020 121.952 119.914 0.029 0.000 2.529 237 V HA -0.076 4.044 4.120 0.001 0.000 0.292 237 V C 0.575 176.613 176.094 -0.093 0.000 1.028 237 V CA -0.341 61.926 62.300 -0.055 0.000 1.074 237 V CB -0.055 31.689 31.823 -0.131 0.000 0.958 237 V HN 0.458 nan 8.190 nan 0.000 0.481 238 N N 3.093 121.750 118.700 -0.071 0.000 2.381 238 N HA 0.163 4.904 4.740 0.001 0.000 0.241 238 N C -1.048 174.268 175.510 -0.322 0.000 1.279 238 N CA 0.090 53.068 53.050 -0.120 0.000 0.896 238 N CB 0.578 38.947 38.487 -0.197 0.000 1.118 238 N HN 0.557 nan 8.380 nan 0.000 0.438 239 W N -0.172 120.923 121.300 -0.342 0.000 2.864 239 W HA 0.293 4.951 4.660 -0.003 0.000 0.343 239 W C -0.042 176.151 176.519 -0.542 0.000 1.109 239 W CA -0.634 56.473 57.345 -0.397 0.000 1.192 239 W CB 0.962 30.233 29.460 -0.314 0.000 1.426 239 W HN 0.366 nan 8.180 nan 0.000 0.529 240 S N 1.319 116.729 115.700 -0.483 0.000 2.632 240 S HA 0.903 5.373 4.470 0.001 0.000 0.271 240 S C -0.345 174.017 174.600 -0.396 0.000 1.260 240 S CA -0.609 57.230 58.200 -0.601 0.000 1.010 240 S CB 1.581 64.059 63.200 -1.204 0.000 0.965 240 S HN 0.802 nan 8.310 nan 0.000 0.534 241 A N 0.763 123.422 122.820 -0.268 0.000 2.475 241 A HA 0.843 5.164 4.320 0.001 0.000 0.301 241 A C -0.373 177.146 177.584 -0.107 0.000 1.059 241 A CA -0.517 51.411 52.037 -0.180 0.000 0.710 241 A CB 1.417 20.334 19.000 -0.138 0.000 1.288 241 A HN 1.988 nan 8.150 nan 0.000 0.408 242 V N -1.492 118.375 119.914 -0.078 0.000 3.181 242 V HA 0.650 4.770 4.120 0.001 0.000 0.308 242 V C -0.595 175.499 176.094 -0.000 0.000 1.214 242 V CA -1.333 60.964 62.300 -0.005 0.000 1.053 242 V CB 1.488 33.316 31.823 0.008 0.000 1.069 242 V HN 0.858 nan 8.190 nan 0.000 0.441 243 K N 0.789 121.214 120.400 0.041 0.000 2.326 243 K HA 0.310 4.630 4.320 0.001 0.000 0.275 243 K C 1.196 177.804 176.600 0.014 0.000 1.018 243 K CA 0.466 56.772 56.287 0.031 0.000 0.962 243 K CB 1.004 33.536 32.500 0.052 0.000 0.953 243 K HN 0.856 nan 8.250 nan 0.000 0.475 244 T N 1.879 116.431 114.554 -0.003 0.000 2.721 244 T HA -0.260 4.090 4.350 0.001 0.000 0.268 244 T C 1.810 176.504 174.700 -0.010 0.000 1.038 244 T CA 1.836 63.925 62.100 -0.018 0.000 1.145 244 T CB -0.150 68.706 68.868 -0.019 0.000 0.858 244 T HN 0.763 nan 8.240 nan 0.000 0.459 245 A N 1.427 124.255 122.820 0.013 0.000 2.076 245 A HA -0.137 4.184 4.320 0.001 0.000 0.220 245 A C 1.963 179.564 177.584 0.028 0.000 1.160 245 A CA 1.463 53.514 52.037 0.023 0.000 0.653 245 A CB -0.333 18.692 19.000 0.040 0.000 0.801 245 A HN 0.362 nan 8.150 nan 0.000 0.455 246 D N -1.211 119.210 120.400 0.036 0.000 2.339 246 D HA 0.015 4.656 4.640 0.001 0.000 0.217 246 D C 1.656 177.853 176.300 -0.172 0.000 1.050 246 D CA 0.392 54.396 54.000 0.007 0.000 0.856 246 D CB 0.194 41.109 40.800 0.192 0.000 0.922 246 D HN 0.278 nan 8.370 nan 0.000 0.518 247 K N 1.798 122.127 120.400 -0.119 0.000 2.127 247 K HA -0.179 4.141 4.320 0.001 0.000 0.208 247 K C 0.712 177.217 176.600 -0.158 0.000 1.047 247 K CA 1.510 57.713 56.287 -0.140 0.000 0.927 247 K CB -0.078 32.370 32.500 -0.086 0.000 0.716 247 K HN 0.126 nan 8.250 nan 0.000 0.450 248 D N -0.998 119.324 120.400 -0.129 0.000 2.463 248 D HA 0.054 4.694 4.640 0.001 0.000 0.224 248 D C -0.441 175.779 176.300 -0.133 0.000 1.174 248 D CA -0.306 53.627 54.000 -0.111 0.000 0.829 248 D CB -0.275 40.490 40.800 -0.059 0.000 0.993 248 D HN 0.109 nan 8.370 nan 0.000 0.497 249 S N -0.996 114.557 115.700 -0.245 0.000 2.603 249 S HA 0.123 4.594 4.470 0.001 0.000 0.268 249 S C 1.142 175.592 174.600 -0.251 0.000 1.317 249 S CA -0.560 57.486 58.200 -0.257 0.000 1.012 249 S CB 2.149 65.068 63.200 -0.469 0.000 0.926 249 S HN 0.040 nan 8.310 nan 0.000 0.539 250 Q N 1.334 121.099 119.800 -0.059 0.000 2.123 250 Q HA -0.034 4.306 4.340 0.001 0.000 0.199 250 Q C 1.905 177.964 176.000 0.098 0.000 0.966 250 Q CA 2.102 57.932 55.803 0.045 0.000 0.845 250 Q CB -0.380 28.445 28.738 0.145 0.000 0.907 250 Q HN 0.955 nan 8.270 nan 0.000 0.439 251 W N -0.120 121.252 121.300 0.119 0.000 2.358 251 W HA -0.166 4.497 4.660 0.006 0.000 0.303 251 W C 1.302 177.774 176.519 -0.079 0.000 1.208 251 W CA 0.660 57.992 57.345 -0.022 0.000 1.274 251 W CB -1.021 28.399 29.460 -0.066 0.000 1.138 251 W HN 0.265 nan 8.180 nan 0.000 0.515 252 L N 2.354 122.994 121.223 -0.971 0.000 2.046 252 L HA -0.150 4.191 4.340 0.001 0.000 0.208 252 L C 2.852 179.569 176.870 -0.255 0.000 1.077 252 L CA 2.565 56.886 54.840 -0.865 0.000 0.747 252 L CB -1.171 40.196 42.059 -1.154 0.000 0.896 252 L HN 0.017 nan 8.230 nan 0.000 0.432 253 K N -0.743 119.537 120.400 -0.201 0.000 2.032 253 K HA -0.220 4.100 4.320 0.001 0.000 0.209 253 K C 1.752 178.349 176.600 -0.005 0.000 1.048 253 K CA 1.960 58.208 56.287 -0.065 0.000 0.927 253 K CB -0.223 32.254 32.500 -0.038 0.000 0.712 253 K HN 0.409 nan 8.250 nan 0.000 0.441 254 D N 0.243 120.666 120.400 0.038 0.000 2.144 254 D HA -0.128 4.513 4.640 0.001 0.000 0.200 254 D C 2.002 178.332 176.300 0.050 0.000 0.978 254 D CA 1.038 55.085 54.000 0.079 0.000 0.833 254 D CB -0.067 40.847 40.800 0.190 0.000 0.961 254 D HN 0.077 nan 8.370 nan 0.000 0.470 255 V N 1.386 121.349 119.914 0.082 0.000 2.343 255 V HA -0.237 3.883 4.120 0.001 0.000 0.247 255 V C 2.844 178.974 176.094 0.061 0.000 1.051 255 V CA 2.194 64.613 62.300 0.200 0.000 1.036 255 V CB -0.911 31.162 31.823 0.416 0.000 0.654 255 V HN 0.377 nan 8.190 nan 0.000 0.451 256 T N -1.469 113.049 114.554 -0.060 0.000 2.867 256 T HA -0.186 4.164 4.350 0.001 0.000 0.268 256 T C 1.608 176.135 174.700 -0.288 0.000 1.057 256 T CA 1.652 63.498 62.100 -0.423 0.000 1.136 256 T CB -0.322 68.484 68.868 -0.103 0.000 0.874 256 T HN 0.633 nan 8.240 nan 0.000 0.466 257 E N 1.401 121.531 120.200 -0.117 0.000 2.106 257 E HA 0.076 4.426 4.350 0.001 0.000 0.192 257 E C 2.647 179.186 176.600 -0.101 0.000 0.984 257 E CA 0.931 57.288 56.400 -0.073 0.000 0.806 257 E CB -0.361 29.328 29.700 -0.020 0.000 0.750 257 E HN 0.699 nan 8.360 nan 0.000 0.458 258 A N 0.575 123.320 122.820 -0.125 0.000 1.972 258 A HA -0.165 4.156 4.320 0.001 0.000 0.219 258 A C 1.491 178.811 177.584 -0.440 0.000 1.169 258 A CA 1.108 53.025 52.037 -0.200 0.000 0.635 258 A CB -0.532 18.357 19.000 -0.185 0.000 0.810 258 A HN 0.269 nan 8.150 nan 0.000 0.446 259 Y N -0.341 119.613 120.300 -0.577 0.000 2.490 259 Y HA 0.129 4.679 4.550 0.001 0.000 0.281 259 Y C 1.267 176.939 175.900 -0.380 0.000 1.174 259 Y CA 0.489 58.020 58.100 -0.949 0.000 1.295 259 Y CB 0.397 38.252 38.460 -1.009 0.000 1.062 259 Y HN 0.344 nan 8.280 nan 0.000 0.522 260 N N -1.015 117.663 118.700 -0.038 0.000 2.184 260 N HA 0.051 4.791 4.740 0.001 0.000 0.234 260 N C -0.118 175.399 175.510 0.012 0.000 1.282 260 N CA 0.202 53.331 53.050 0.131 0.000 0.877 260 N CB 0.595 39.155 38.487 0.121 0.000 1.184 260 N HN 0.081 nan 8.380 nan 0.000 0.510 261 S N -0.098 115.617 115.700 0.023 0.000 2.617 261 S HA 0.228 4.699 4.470 0.001 0.000 0.269 261 S C 0.897 175.484 174.600 -0.023 0.000 1.292 261 S CA -0.345 57.854 58.200 -0.002 0.000 1.010 261 S CB 1.703 64.911 63.200 0.012 0.000 0.944 261 S HN -0.047 nan 8.310 nan 0.000 0.536 262 D N 1.581 121.946 120.400 -0.058 0.000 2.182 262 D HA -0.106 4.534 4.640 0.001 0.000 0.201 262 D C 2.152 178.426 176.300 -0.044 0.000 0.986 262 D CA 1.686 55.633 54.000 -0.088 0.000 0.847 262 D CB -0.660 40.096 40.800 -0.074 0.000 0.942 262 D HN 0.732 nan 8.370 nan 0.000 0.467 263 A N 0.550 123.373 122.820 0.005 0.000 1.902 263 A HA -0.180 4.140 4.320 0.001 0.000 0.217 263 A C 2.055 179.701 177.584 0.103 0.000 1.181 263 A CA 0.943 53.001 52.037 0.035 0.000 0.623 263 A CB -0.871 18.148 19.000 0.031 0.000 0.818 263 A HN 0.232 nan 8.150 nan 0.000 0.443 264 F N 0.720 120.667 119.950 -0.004 0.000 2.146 264 F HA -0.067 4.460 4.527 0.001 0.000 0.298 264 F C 2.126 178.026 175.800 0.166 0.000 1.096 264 F CA 1.901 59.962 58.000 0.102 0.000 1.275 264 F CB -0.163 38.881 39.000 0.074 0.000 1.008 264 F HN 0.117 nan 8.300 nan 0.000 0.480 265 K N 0.142 120.509 120.400 -0.055 0.000 2.103 265 K HA -0.145 4.176 4.320 0.001 0.000 0.207 265 K C 2.273 178.806 176.600 -0.111 0.000 1.048 265 K CA 1.279 57.382 56.287 -0.306 0.000 0.930 265 K CB -0.548 31.596 32.500 -0.594 0.000 0.716 265 K HN 0.342 nan 8.250 nan 0.000 0.444 266 A N 0.875 123.652 122.820 -0.071 0.000 1.898 266 A HA -0.186 4.134 4.320 0.001 0.000 0.216 266 A C 2.083 179.660 177.584 -0.011 0.000 1.181 266 A CA 1.174 53.185 52.037 -0.044 0.000 0.620 266 A CB -0.714 18.256 19.000 -0.051 0.000 0.819 266 A HN 0.445 nan 8.150 nan 0.000 0.442 267 Y N 0.843 121.065 120.300 -0.130 0.000 2.128 267 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 267 Y C 2.535 178.344 175.900 -0.152 0.000 1.154 267 Y CA 1.447 59.457 58.100 -0.150 0.000 1.149 267 Y CB -0.626 37.726 38.460 -0.179 0.000 0.976 267 Y HN 0.279 nan 8.280 nan 0.000 0.505 268 A N -0.267 122.341 122.820 -0.353 0.000 1.930 268 A HA -0.230 4.091 4.320 0.001 0.000 0.217 268 A C 2.281 179.816 177.584 -0.082 0.000 1.175 268 A CA 1.702 53.599 52.037 -0.233 0.000 0.627 268 A CB -1.335 17.646 19.000 -0.032 0.000 0.815 268 A HN 0.740 nan 8.150 nan 0.000 0.443 269 H N 0.934 119.944 119.070 -0.099 0.000 2.456 269 H HA -0.098 4.458 4.556 0.000 0.000 0.296 269 H C 1.799 177.057 175.328 -0.117 0.000 1.079 269 H CA 1.862 57.879 56.048 -0.052 0.000 1.322 269 H CB 0.106 29.848 29.762 -0.033 0.000 1.388 269 H HN 0.715 nan 8.280 nan 0.000 0.538 270 K N -0.361 120.038 120.400 -0.003 0.000 2.335 270 K HA 0.060 4.380 4.320 0.001 0.000 0.195 270 K C 2.281 178.713 176.600 -0.280 0.000 1.058 270 K CA -0.010 56.233 56.287 -0.073 0.000 0.988 270 K CB 0.303 32.766 32.500 -0.062 0.000 0.880 270 K HN -0.016 nan 8.250 nan 0.000 0.513 271 R N -0.103 120.079 120.500 -0.530 0.000 2.254 271 R HA 0.161 4.501 4.340 0.001 0.000 0.195 271 R C -0.385 175.249 176.300 -1.111 0.000 0.957 271 R CA 0.244 55.838 56.100 -0.843 0.000 1.024 271 R CB 0.409 29.992 30.300 -1.195 0.000 0.952 271 R HN 0.119 nan 8.270 nan 0.000 0.484 272 F N 1.210 120.861 119.950 -0.498 0.000 2.597 272 F HA 0.328 4.856 4.527 0.001 0.000 0.336 272 F C -0.271 175.272 175.800 -0.428 0.000 1.432 272 F CA -0.853 56.738 58.000 -0.683 0.000 1.120 272 F CB 0.522 38.950 39.000 -0.954 0.000 1.253 272 F HN -0.103 nan 8.300 nan 0.000 0.546 273 E N 0.252 120.358 120.200 -0.156 0.000 2.392 273 E HA 0.373 4.723 4.350 0.001 0.000 0.264 273 E C 1.335 177.987 176.600 0.087 0.000 1.024 273 E CA 0.995 57.353 56.400 -0.070 0.000 0.903 273 E CB 0.688 30.337 29.700 -0.084 0.000 0.963 273 E HN 0.723 nan 8.360 nan 0.000 0.432 274 G N 2.867 111.724 108.800 0.095 0.000 2.199 274 G HA2 -0.317 3.643 3.960 0.001 0.000 0.254 274 G HA3 -0.317 3.643 3.960 0.001 0.000 0.254 274 G C -0.156 174.884 174.900 0.233 0.000 0.982 274 G CA 0.310 45.495 45.100 0.142 0.000 0.632 274 G HN 0.599 nan 8.290 nan 0.000 0.529 275 Y N 0.839 121.147 120.300 0.013 0.000 2.300 275 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 275 Y C 1.199 177.099 175.900 -0.001 0.000 1.270 275 Y CA -0.582 57.520 58.100 0.004 0.000 1.352 275 Y CB 0.725 39.201 38.460 0.027 0.000 1.286 275 Y HN -0.085 nan 8.280 nan 0.000 0.536 276 K N 1.685 122.126 120.400 0.068 0.000 2.258 276 K HA 0.243 4.564 4.320 0.001 0.000 0.284 276 K C -0.489 176.164 176.600 0.088 0.000 1.051 276 K CA -0.369 55.952 56.287 0.057 0.000 0.923 276 K CB 1.004 33.394 32.500 -0.183 0.000 1.046 276 K HN 0.541 nan 8.250 nan 0.000 0.474 277 S N 3.652 119.431 115.700 0.131 0.000 2.603 277 S HA 0.223 4.693 4.470 0.001 0.000 0.268 277 S C -2.278 172.172 174.600 -0.250 0.000 1.317 277 S CA -1.205 56.943 58.200 -0.087 0.000 1.012 277 S CB 0.582 63.854 63.200 0.121 0.000 0.926 277 S HN 0.388 nan 8.310 nan 0.000 0.539 278 P HA 0.132 nan 4.420 nan 0.000 0.268 278 P C 0.155 177.236 177.300 -0.364 0.000 1.204 278 P CA -0.016 62.693 63.100 -0.651 0.000 0.768 278 P CB 0.408 31.479 31.700 -1.049 0.000 0.842 279 A N 4.499 127.181 122.820 -0.230 0.000 1.948 279 A HA -0.240 4.080 4.320 0.001 0.000 0.220 279 A C 2.128 179.696 177.584 -0.027 0.000 1.177 279 A CA 2.244 54.215 52.037 -0.110 0.000 0.636 279 A CB -1.589 17.359 19.000 -0.087 0.000 0.815 279 A HN 0.559 nan 8.150 nan 0.000 0.449 280 A N -1.202 121.606 122.820 -0.020 0.000 1.978 280 A HA -0.038 4.282 4.320 0.001 0.000 0.220 280 A C 1.019 178.776 177.584 0.289 0.000 1.170 280 A CA 0.897 53.007 52.037 0.122 0.000 0.636 280 A CB -0.601 18.488 19.000 0.147 0.000 0.810 280 A HN 0.632 nan 8.150 nan 0.000 0.448 281 W N 0.000 121.309 121.300 0.014 0.000 2.388 281 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 281 W CA 0.000 57.364 57.345 0.032 0.000 1.226 281 W CB 0.000 29.498 29.460 0.063 0.000 1.126 281 W HN 0.000 nan 8.180 nan 0.000 0.535