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 2pe1_1_A DATA FIRST_RESID 74 DATA SEQUENCE PRKKRPEDFK FGKILGEGSF STVVLARELA TSREYAIKIL EKRHIIKENK DATA SEQUENCE VPYVTRERDV MSRLDHPFFV KLYFTFQDDE KLYFGLSYAK NGELLKYIRK DATA SEQUENCE IGSFDETCTR FYTAEIVSAL EYLHGKGIIH RDLKPENILL NEDMHIQITD DATA SEQUENCE FGTAKVLXXX XXXXXXXXFV GTAQYVSPEL LTEKSACKSS DLWALGCIIY DATA SEQUENCE QLVAGLPPFR AGNEYLIFQK IIKLEYDFPE KFFPKARDLV EKLLVLDATK DATA SEQUENCE RLGCEEMEGY GPLKAHPFFE SVTWENLHQQ TPPKLT 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 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P C 0.000 177.302 177.300 0.003 0.000 1.155 74 P CA 0.000 63.109 63.100 0.015 0.000 0.800 74 P CB 0.000 31.723 31.700 0.038 0.000 0.726 75 R N 2.508 122.996 120.500 -0.021 0.000 2.638 75 R HA 0.163 4.502 4.340 -0.001 0.000 0.268 75 R C 0.533 176.803 176.300 -0.051 0.000 1.006 75 R CA 0.331 56.410 56.100 -0.035 0.000 1.088 75 R CB -0.103 30.163 30.300 -0.056 0.000 0.950 75 R HN 0.516 nan 8.270 nan 0.000 0.419 76 K N 2.023 122.403 120.400 -0.033 0.000 2.436 76 K HA 0.030 4.350 4.320 -0.001 0.000 0.275 76 K C -0.161 176.338 176.600 -0.168 0.000 0.999 76 K CA 0.413 56.681 56.287 -0.032 0.000 0.980 76 K CB 0.523 33.042 32.500 0.032 0.000 0.919 76 K HN 0.613 nan 8.250 nan 0.000 0.484 77 K N 2.751 122.981 120.400 -0.283 0.000 2.090 77 K HA 0.304 4.623 4.320 -0.001 0.000 0.250 77 K C 0.138 176.123 176.600 -1.025 0.000 1.004 77 K CA -0.462 55.473 56.287 -0.586 0.000 0.919 77 K CB 1.005 33.116 32.500 -0.648 0.000 1.045 77 K HN 0.446 nan 8.250 nan 0.000 0.471 78 R N 0.596 120.558 120.500 -0.896 0.000 2.912 78 R HA 0.235 4.574 4.340 -0.001 0.000 0.262 78 R C -2.101 173.903 176.300 -0.494 0.000 1.057 78 R CA -2.084 53.552 56.100 -0.773 0.000 0.981 78 R CB 0.556 30.658 30.300 -0.329 0.000 1.201 78 R HN 0.261 nan 8.270 nan 0.000 0.484 79 P HA -0.147 nan 4.420 nan 0.000 0.218 79 P C 0.134 177.601 177.300 0.278 0.000 1.148 79 P CA 1.284 64.516 63.100 0.220 0.000 0.822 79 P CB 0.287 32.053 31.700 0.110 0.000 0.784 80 E N -0.988 119.246 120.200 0.058 0.000 2.427 80 E HA -0.089 4.261 4.350 -0.001 0.000 0.196 80 E C 1.183 177.733 176.600 -0.084 0.000 1.028 80 E CA 0.615 57.028 56.400 0.022 0.000 0.864 80 E CB -0.874 28.810 29.700 -0.026 0.000 0.813 80 E HN 0.272 nan 8.360 nan 0.000 0.514 81 D N -0.582 119.675 120.400 -0.237 0.000 2.363 81 D HA 0.005 4.645 4.640 -0.001 0.000 0.226 81 D C -0.465 175.388 176.300 -0.744 0.000 1.020 81 D CA 0.531 54.194 54.000 -0.561 0.000 0.892 81 D CB 0.148 40.419 40.800 -0.880 0.000 0.900 81 D HN 0.101 nan 8.370 nan 0.000 0.531 82 F N 0.144 120.022 119.950 -0.120 0.000 2.563 82 F HA 0.310 4.836 4.527 -0.001 0.000 0.316 82 F C 0.508 176.234 175.800 -0.124 0.000 1.076 82 F CA -1.176 56.700 58.000 -0.206 0.000 0.921 82 F CB 1.813 40.518 39.000 -0.492 0.000 1.209 82 F HN -0.522 nan 8.300 nan 0.000 0.462 83 K N 3.091 123.526 120.400 0.059 0.000 2.264 83 K HA 0.434 4.754 4.320 -0.001 0.000 0.277 83 K C -1.302 175.320 176.600 0.036 0.000 1.067 83 K CA -0.291 56.047 56.287 0.086 0.000 0.900 83 K CB 0.355 32.892 32.500 0.062 0.000 1.124 83 K HN 0.440 nan 8.250 nan 0.000 0.469 84 F N 1.776 121.807 119.950 0.135 0.000 2.389 84 F HA 0.327 4.853 4.527 -0.001 0.000 0.337 84 F C 1.355 177.194 175.800 0.065 0.000 1.112 84 F CA 0.512 58.573 58.000 0.102 0.000 1.192 84 F CB 1.489 40.551 39.000 0.103 0.000 1.185 84 F HN 0.691 nan 8.300 nan 0.000 0.552 85 G N 1.515 110.446 108.800 0.218 0.000 3.356 85 G HA2 0.355 4.314 3.960 -0.001 0.000 0.178 85 G HA3 0.355 4.314 3.960 -0.001 0.000 0.178 85 G C -0.969 173.998 174.900 0.112 0.000 1.130 85 G CA -0.834 44.340 45.100 0.123 0.000 0.800 85 G HN 0.554 nan 8.290 nan 0.000 0.669 86 K N -0.050 120.391 120.400 0.068 0.000 2.126 86 K HA 0.469 4.788 4.320 -0.001 0.000 0.257 86 K C -0.399 176.241 176.600 0.067 0.000 1.007 86 K CA -0.628 55.697 56.287 0.063 0.000 0.928 86 K CB 1.340 33.871 32.500 0.051 0.000 1.013 86 K HN 0.091 nan 8.250 nan 0.000 0.473 87 I N 3.424 124.031 120.570 0.062 0.000 2.533 87 I HA -0.063 4.107 4.170 -0.001 0.000 0.284 87 I C 1.245 177.402 176.117 0.066 0.000 1.109 87 I CA 0.011 61.348 61.300 0.061 0.000 1.412 87 I CB 0.159 38.187 38.000 0.046 0.000 1.396 87 I HN 0.762 nan 8.210 nan 0.000 0.543 88 L N 5.313 126.582 121.223 0.077 0.000 2.298 88 L HA 0.288 4.627 4.340 -0.001 0.000 0.209 88 L C 1.024 177.949 176.870 0.092 0.000 1.084 88 L CA 0.258 55.157 54.840 0.098 0.000 0.816 88 L CB 0.089 42.224 42.059 0.125 0.000 0.967 88 L HN 0.771 nan 8.230 nan 0.000 0.460 89 G N -0.368 108.480 108.800 0.079 0.000 2.601 89 G HA2 0.535 4.494 3.960 -0.001 0.000 0.291 89 G HA3 0.535 4.494 3.960 -0.001 0.000 0.291 89 G C -1.667 173.266 174.900 0.054 0.000 1.456 89 G CA -0.361 44.781 45.100 0.071 0.000 0.804 89 G HN -0.053 nan 8.290 nan 0.000 0.499 90 E N -0.659 119.568 120.200 0.046 0.000 2.291 90 E HA 0.546 4.895 4.350 -0.001 0.000 0.276 90 E C -0.062 176.554 176.600 0.026 0.000 0.896 90 E CA -0.746 55.671 56.400 0.029 0.000 0.774 90 E CB 2.401 32.111 29.700 0.016 0.000 1.227 90 E HN 0.767 nan 8.360 nan 0.000 0.413 91 G N 0.209 109.022 108.800 0.021 0.000 3.075 91 G HA2 0.262 4.221 3.960 -0.001 0.000 0.253 91 G HA3 0.262 4.221 3.960 -0.001 0.000 0.253 91 G C 0.391 175.259 174.900 -0.054 0.000 1.353 91 G CA -0.454 44.654 45.100 0.014 0.000 1.051 91 G HN 0.380 nan 8.290 nan 0.000 0.553 92 S N -0.916 114.706 115.700 -0.131 0.000 2.489 92 S HA 0.113 4.582 4.470 -0.001 0.000 0.228 92 S C 0.865 175.029 174.600 -0.726 0.000 0.995 92 S CA 0.857 58.797 58.200 -0.433 0.000 0.934 92 S CB -0.168 62.663 63.200 -0.614 0.000 0.771 92 S HN 0.401 nan 8.310 nan 0.000 0.522 93 F N 0.623 120.559 119.950 -0.023 0.000 2.880 93 F HA 0.315 4.841 4.527 -0.001 0.000 0.346 93 F C 0.850 176.607 175.800 -0.073 0.000 1.054 93 F CA -0.426 57.514 58.000 -0.101 0.000 1.151 93 F CB 0.426 39.306 39.000 -0.199 0.000 1.066 93 F HN 0.045 nan 8.300 nan 0.000 0.566 94 S N -0.836 114.912 115.700 0.080 0.000 2.595 94 S HA 0.791 5.261 4.470 -0.001 0.000 0.281 94 S C -0.607 173.997 174.600 0.006 0.000 1.117 94 S CA -0.460 57.750 58.200 0.017 0.000 0.873 94 S CB 2.340 65.548 63.200 0.014 0.000 1.108 94 S HN -0.098 nan 8.310 nan 0.000 0.477 95 T N 1.800 116.344 114.554 -0.016 0.000 2.841 95 T HA 0.546 4.895 4.350 -0.001 0.000 0.285 95 T C -0.870 173.841 174.700 0.019 0.000 0.991 95 T CA -0.532 61.569 62.100 0.002 0.000 0.966 95 T CB 1.385 70.246 68.868 -0.012 0.000 0.962 95 T HN 0.631 nan 8.240 nan 0.000 0.438 96 V N 4.223 124.168 119.914 0.051 0.000 2.364 96 V HA 0.469 4.588 4.120 -0.001 0.000 0.272 96 V C -0.018 176.131 176.094 0.092 0.000 1.036 96 V CA -0.601 61.746 62.300 0.079 0.000 0.880 96 V CB 1.112 32.995 31.823 0.101 0.000 0.991 96 V HN 0.715 nan 8.190 nan 0.000 0.460 97 V N 5.669 125.656 119.914 0.122 0.000 2.628 97 V HA 0.472 4.592 4.120 -0.001 0.000 0.306 97 V C -0.180 175.984 176.094 0.116 0.000 1.045 97 V CA -0.894 61.495 62.300 0.148 0.000 0.905 97 V CB 1.942 33.915 31.823 0.251 0.000 0.997 97 V HN 0.693 nan 8.190 nan 0.000 0.436 98 L N 3.774 125.021 121.223 0.040 0.000 2.367 98 L HA 0.721 5.060 4.340 -0.001 0.000 0.275 98 L C 0.224 177.054 176.870 -0.066 0.000 1.129 98 L CA 0.581 55.358 54.840 -0.105 0.000 0.839 98 L CB 0.615 42.536 42.059 -0.230 0.000 1.133 98 L HN 0.923 nan 8.230 nan 0.000 0.453 99 A N 5.794 128.537 122.820 -0.130 0.000 2.486 99 A HA 0.689 5.009 4.320 -0.001 0.000 0.300 99 A C -0.891 176.692 177.584 -0.001 0.000 1.048 99 A CA -0.804 51.120 52.037 -0.188 0.000 0.696 99 A CB 1.113 19.766 19.000 -0.579 0.000 1.278 99 A HN 0.730 nan 8.150 nan 0.000 0.405 100 R N 1.706 122.233 120.500 0.045 0.000 2.295 100 R HA 0.341 4.680 4.340 -0.001 0.000 0.324 100 R C -0.388 176.032 176.300 0.199 0.000 0.968 100 R CA -0.307 55.863 56.100 0.117 0.000 0.837 100 R CB 0.858 31.185 30.300 0.045 0.000 1.133 100 R HN 0.874 nan 8.270 nan 0.000 0.450 101 E N 4.204 124.563 120.200 0.266 0.000 2.366 101 E HA -0.027 4.323 4.350 -0.001 0.000 0.266 101 E C 0.499 177.049 176.600 -0.083 0.000 1.015 101 E CA -0.088 56.310 56.400 -0.003 0.000 0.906 101 E CB 0.814 30.572 29.700 0.097 0.000 0.979 101 E HN 0.681 nan 8.360 nan 0.000 0.443 102 L N 3.888 124.995 121.223 -0.193 0.000 2.156 102 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 102 L C 2.114 178.923 176.870 -0.102 0.000 1.095 102 L CA 1.070 55.837 54.840 -0.120 0.000 0.770 102 L CB -0.188 41.791 42.059 -0.135 0.000 0.914 102 L HN 0.636 nan 8.230 nan 0.000 0.439 103 A N -0.698 122.040 122.820 -0.137 0.000 2.169 103 A HA -0.052 4.267 4.320 -0.001 0.000 0.212 103 A C 2.029 179.577 177.584 -0.059 0.000 1.153 103 A CA 1.526 53.502 52.037 -0.102 0.000 0.756 103 A CB -0.420 18.501 19.000 -0.131 0.000 0.813 103 A HN 0.479 nan 8.150 nan 0.000 0.471 104 T N -5.390 109.140 114.554 -0.041 0.000 2.993 104 T HA 0.154 4.503 4.350 -0.001 0.000 0.260 104 T C 0.907 175.609 174.700 0.003 0.000 0.939 104 T CA 1.224 63.321 62.100 -0.006 0.000 0.886 104 T CB -0.454 68.429 68.868 0.026 0.000 1.209 104 T HN 1.465 nan 8.240 nan 0.000 0.518 105 S N 0.613 116.314 115.700 0.001 0.000 3.380 105 S HA -0.250 4.220 4.470 -0.001 0.000 0.300 105 S C 0.179 174.789 174.600 0.016 0.000 1.255 105 S CA 0.700 58.906 58.200 0.011 0.000 0.963 105 S CB -2.467 60.736 63.200 0.005 0.000 1.106 105 S HN 0.867 nan 8.310 nan 0.000 0.629 106 R N 1.574 122.089 120.500 0.025 0.000 2.543 106 R HA 0.390 4.730 4.340 -0.001 0.000 0.277 106 R C 0.352 176.627 176.300 -0.041 0.000 1.074 106 R CA 0.124 56.195 56.100 -0.047 0.000 1.076 106 R CB 0.365 30.615 30.300 -0.083 0.000 0.993 106 R HN 0.587 nan 8.270 nan 0.000 0.459 107 E N 2.184 122.306 120.200 -0.130 0.000 2.216 107 E HA 0.202 4.552 4.350 -0.001 0.000 0.279 107 E C -1.125 175.337 176.600 -0.230 0.000 0.997 107 E CA -0.264 56.087 56.400 -0.081 0.000 0.817 107 E CB 1.125 30.832 29.700 0.011 0.000 1.096 107 E HN 0.376 nan 8.360 nan 0.000 0.393 108 Y N -0.096 120.211 120.300 0.013 0.000 2.545 108 Y HA 0.477 5.026 4.550 -0.001 0.000 0.348 108 Y C -0.178 175.703 175.900 -0.032 0.000 1.002 108 Y CA -1.147 56.967 58.100 0.024 0.000 1.039 108 Y CB 1.907 40.401 38.460 0.058 0.000 1.271 108 Y HN 0.534 nan 8.280 nan 0.000 0.467 109 A N 3.532 126.488 122.820 0.226 0.000 2.366 109 A HA 0.570 4.889 4.320 -0.001 0.000 0.322 109 A C -0.689 176.978 177.584 0.139 0.000 1.397 109 A CA -0.367 51.765 52.037 0.157 0.000 0.984 109 A CB -0.751 18.389 19.000 0.233 0.000 1.149 109 A HN 0.689 nan 8.150 nan 0.000 0.540 110 I N 2.755 123.389 120.570 0.106 0.000 2.304 110 I HA 0.185 4.354 4.170 -0.001 0.000 0.291 110 I C 0.548 176.738 176.117 0.121 0.000 1.018 110 I CA -0.259 61.104 61.300 0.105 0.000 1.260 110 I CB 1.336 39.419 38.000 0.138 0.000 1.390 110 I HN 0.611 nan 8.210 nan 0.000 0.475 111 K N 8.067 128.519 120.400 0.086 0.000 2.248 111 K HA 0.506 4.825 4.320 -0.001 0.000 0.281 111 K C -0.921 175.597 176.600 -0.136 0.000 1.054 111 K CA -0.402 55.896 56.287 0.018 0.000 0.903 111 K CB 0.723 33.259 32.500 0.060 0.000 1.077 111 K HN 0.542 nan 8.250 nan 0.000 0.474 112 I N 5.794 126.268 120.570 -0.160 0.000 2.354 112 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 112 I C -0.956 174.977 176.117 -0.306 0.000 0.989 112 I CA -1.119 59.979 61.300 -0.337 0.000 1.188 112 I CB 1.288 39.103 38.000 -0.309 0.000 1.342 112 I HN 0.410 nan 8.210 nan 0.000 0.457 113 L N 5.791 126.775 121.223 -0.397 0.000 2.385 113 L HA 0.418 4.757 4.340 -0.001 0.000 0.273 113 L C 0.049 176.791 176.870 -0.213 0.000 0.990 113 L CA -0.490 54.194 54.840 -0.259 0.000 0.821 113 L CB 1.508 43.391 42.059 -0.293 0.000 1.279 113 L HN 0.460 nan 8.230 nan 0.000 0.412 114 E N 2.831 122.978 120.200 -0.088 0.000 2.180 114 E HA 0.087 4.436 4.350 -0.001 0.000 0.283 114 E C 0.432 177.028 176.600 -0.005 0.000 1.061 114 E CA 0.077 56.454 56.400 -0.038 0.000 0.861 114 E CB 1.017 30.741 29.700 0.040 0.000 1.056 114 E HN 0.507 nan 8.360 nan 0.000 0.407 115 K N 3.367 123.751 120.400 -0.028 0.000 2.103 115 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 115 K C 1.978 178.593 176.600 0.025 0.000 1.048 115 K CA 1.144 57.423 56.287 -0.012 0.000 0.930 115 K CB 0.120 32.616 32.500 -0.007 0.000 0.716 115 K HN 0.346 nan 8.250 nan 0.000 0.444 116 R N -0.203 120.326 120.500 0.048 0.000 2.073 116 R HA -0.132 4.207 4.340 -0.001 0.000 0.229 116 R C 2.217 178.595 176.300 0.129 0.000 1.120 116 R CA 1.383 57.524 56.100 0.067 0.000 0.967 116 R CB -0.163 30.169 30.300 0.053 0.000 0.862 116 R HN 0.395 nan 8.270 nan 0.000 0.436 117 H N -0.282 118.805 119.070 0.029 0.000 2.389 117 H HA -0.057 4.499 4.556 -0.001 0.000 0.299 117 H C 1.846 177.241 175.328 0.112 0.000 1.081 117 H CA 1.050 57.140 56.048 0.070 0.000 1.345 117 H CB 0.327 30.129 29.762 0.068 0.000 1.393 117 H HN 0.153 nan 8.280 nan 0.000 0.520 118 I N 1.076 121.664 120.570 0.030 0.000 2.226 118 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 118 I C 2.494 178.576 176.117 -0.058 0.000 1.100 118 I CA 1.071 62.315 61.300 -0.093 0.000 1.374 118 I CB -0.759 37.188 38.000 -0.087 0.000 1.057 118 I HN 0.381 nan 8.210 nan 0.000 0.413 119 I N 1.208 121.780 120.570 0.003 0.000 2.202 119 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 119 I C 2.549 178.686 176.117 0.034 0.000 1.091 119 I CA 1.352 62.660 61.300 0.014 0.000 1.368 119 I CB -0.301 37.714 38.000 0.025 0.000 1.058 119 I HN 0.255 nan 8.210 nan 0.000 0.410 120 K N 0.392 120.835 120.400 0.072 0.000 2.283 120 K HA -0.111 4.209 4.320 -0.001 0.000 0.202 120 K C 1.269 177.924 176.600 0.092 0.000 1.048 120 K CA 1.205 57.544 56.287 0.087 0.000 0.948 120 K CB -0.039 32.531 32.500 0.116 0.000 0.742 120 K HN 0.196 nan 8.250 nan 0.000 0.458 121 E N 1.158 121.408 120.200 0.084 0.000 2.476 121 E HA 0.037 4.386 4.350 -0.001 0.000 0.196 121 E C -0.745 175.843 176.600 -0.020 0.000 1.029 121 E CA -0.080 56.361 56.400 0.068 0.000 0.896 121 E CB -0.109 29.673 29.700 0.138 0.000 1.012 121 E HN 0.428 nan 8.360 nan 0.000 0.475 122 N N 1.453 120.144 118.700 -0.013 0.000 2.696 122 N HA -0.160 4.579 4.740 -0.001 0.000 0.256 122 N C 0.316 175.810 175.510 -0.026 0.000 1.031 122 N CA 0.344 53.391 53.050 -0.006 0.000 0.730 122 N CB -0.268 38.234 38.487 0.025 0.000 0.894 122 N HN -0.039 nan 8.380 nan 0.000 0.544 123 K N -0.449 119.893 120.400 -0.096 0.000 2.374 123 K HA 0.248 4.567 4.320 -0.001 0.000 0.202 123 K C 1.351 177.953 176.600 0.004 0.000 1.040 123 K CA 0.011 56.228 56.287 -0.117 0.000 1.085 123 K CB 0.454 32.645 32.500 -0.515 0.000 0.873 123 K HN 0.184 nan 8.250 nan 0.000 0.539 124 V N 2.211 122.119 119.914 -0.010 0.000 2.317 124 V HA -0.218 3.901 4.120 -0.001 0.000 0.251 124 V C -0.907 175.187 176.094 0.001 0.000 1.065 124 V CA 2.066 64.363 62.300 -0.005 0.000 1.049 124 V CB -1.232 30.588 31.823 -0.005 0.000 0.651 124 V HN 0.157 nan 8.190 nan 0.000 0.450 125 P HA -0.109 nan 4.420 nan 0.000 0.221 125 P C 1.231 178.424 177.300 -0.179 0.000 1.150 125 P CA 1.352 64.382 63.100 -0.115 0.000 0.800 125 P CB -0.090 31.497 31.700 -0.190 0.000 0.787 126 Y N -1.201 119.034 120.300 -0.109 0.000 2.286 126 Y HA -0.092 4.457 4.550 -0.001 0.000 0.293 126 Y C 2.317 178.172 175.900 -0.076 0.000 1.124 126 Y CA 0.743 58.769 58.100 -0.123 0.000 1.178 126 Y CB -1.155 37.186 38.460 -0.198 0.000 1.010 126 Y HN -0.257 nan 8.280 nan 0.000 0.536 127 V N -0.486 119.479 119.914 0.086 0.000 2.453 127 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 127 V C 2.444 178.611 176.094 0.122 0.000 1.048 127 V CA 2.203 64.563 62.300 0.099 0.000 1.049 127 V CB -1.214 30.635 31.823 0.043 0.000 0.672 127 V HN 0.597 nan 8.190 nan 0.000 0.457 128 T N -0.812 113.773 114.554 0.052 0.000 2.904 128 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 128 T C 1.964 176.658 174.700 -0.010 0.000 1.059 128 T CA 1.401 63.518 62.100 0.028 0.000 1.137 128 T CB -0.269 68.597 68.868 -0.003 0.000 0.879 128 T HN 0.426 nan 8.240 nan 0.000 0.467 129 R N 1.110 121.590 120.500 -0.034 0.000 2.075 129 R HA -0.042 4.298 4.340 -0.001 0.000 0.232 129 R C 2.577 178.858 176.300 -0.031 0.000 1.126 129 R CA 1.637 57.701 56.100 -0.060 0.000 0.963 129 R CB -0.343 29.891 30.300 -0.110 0.000 0.858 129 R HN 0.664 nan 8.270 nan 0.000 0.435 130 E N 0.407 120.624 120.200 0.028 0.000 2.058 130 E HA -0.292 4.057 4.350 -0.001 0.000 0.194 130 E C 2.139 178.720 176.600 -0.033 0.000 0.997 130 E CA 1.510 57.950 56.400 0.067 0.000 0.801 130 E CB -0.089 29.714 29.700 0.171 0.000 0.746 130 E HN 0.293 nan 8.360 nan 0.000 0.450 131 R N 0.191 120.649 120.500 -0.070 0.000 2.081 131 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 131 R C 1.721 177.907 176.300 -0.190 0.000 1.131 131 R CA 2.042 57.994 56.100 -0.247 0.000 0.960 131 R CB -0.045 30.117 30.300 -0.229 0.000 0.856 131 R HN 0.215 nan 8.270 nan 0.000 0.436 132 D N -0.292 120.033 120.400 -0.126 0.000 2.123 132 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 132 D C 1.955 178.163 176.300 -0.153 0.000 0.976 132 D CA 1.028 54.956 54.000 -0.122 0.000 0.831 132 D CB -0.145 40.601 40.800 -0.091 0.000 0.974 132 D HN 0.095 nan 8.370 nan 0.000 0.469 133 V N 1.105 120.919 119.914 -0.167 0.000 2.307 133 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 133 V C 2.497 178.380 176.094 -0.353 0.000 1.045 133 V CA 1.297 63.450 62.300 -0.245 0.000 1.024 133 V CB -0.362 31.317 31.823 -0.239 0.000 0.651 133 V HN 0.205 nan 8.190 nan 0.000 0.449 134 M N -0.533 118.862 119.600 -0.341 0.000 2.358 134 M HA -0.133 4.346 4.480 -0.001 0.000 0.264 134 M C 2.214 178.354 176.300 -0.267 0.000 1.064 134 M CA 1.237 56.327 55.300 -0.350 0.000 1.093 134 M CB -0.376 32.079 32.600 -0.241 0.000 1.401 134 M HN 0.305 nan 8.290 nan 0.000 0.440 135 S N 0.076 115.640 115.700 -0.227 0.000 2.428 135 S HA -0.015 4.455 4.470 -0.001 0.000 0.230 135 S C 1.699 176.204 174.600 -0.158 0.000 1.014 135 S CA 0.876 58.970 58.200 -0.177 0.000 0.957 135 S CB -0.078 63.034 63.200 -0.146 0.000 0.784 135 S HN 0.489 nan 8.310 nan 0.000 0.499 136 R N 0.221 120.611 120.500 -0.183 0.000 2.280 136 R HA 0.264 4.603 4.340 -0.001 0.000 0.195 136 R C -0.085 176.131 176.300 -0.141 0.000 0.935 136 R CA 0.121 56.129 56.100 -0.154 0.000 1.033 136 R CB 0.046 30.248 30.300 -0.163 0.000 0.964 136 R HN 0.283 nan 8.270 nan 0.000 0.489 137 L N 1.316 122.420 121.223 -0.198 0.000 2.349 137 L HA 0.197 4.537 4.340 -0.001 0.000 0.275 137 L C -0.338 176.487 176.870 -0.075 0.000 1.115 137 L CA -0.060 54.686 54.840 -0.155 0.000 0.820 137 L CB 0.847 42.670 42.059 -0.394 0.000 1.135 137 L HN -0.063 nan 8.230 nan 0.000 0.445 138 D N 1.647 122.059 120.400 0.019 0.000 2.846 138 D HA 0.210 4.849 4.640 -0.001 0.000 0.279 138 D C -1.004 175.207 176.300 -0.149 0.000 1.222 138 D CA -0.118 53.858 54.000 -0.041 0.000 0.769 138 D CB 0.293 41.094 40.800 0.001 0.000 1.299 138 D HN 0.408 nan 8.370 nan 0.000 0.537 139 H N 0.957 119.830 119.070 -0.328 0.000 2.974 139 H HA 0.298 4.853 4.556 -0.001 0.000 0.366 139 H C -2.167 172.986 175.328 -0.292 0.000 1.155 139 H CA -1.391 54.364 56.048 -0.488 0.000 1.186 139 H CB 2.650 31.859 29.762 -0.922 0.000 1.799 139 H HN -0.034 nan 8.280 nan 0.000 0.541 140 P HA -0.043 nan 4.420 nan 0.000 0.226 140 P C 0.642 177.873 177.300 -0.116 0.000 1.153 140 P CA 0.661 63.475 63.100 -0.476 0.000 0.777 140 P CB 0.089 31.172 31.700 -1.028 0.000 0.794 141 F N -0.733 119.226 119.950 0.015 0.000 2.663 141 F HA 0.318 4.844 4.527 -0.002 0.000 0.299 141 F C 0.441 175.912 175.800 -0.549 0.000 1.143 141 F CA -0.939 56.920 58.000 -0.235 0.000 1.387 141 F CB -0.935 37.856 39.000 -0.348 0.000 1.019 141 F HN -0.243 nan 8.300 nan 0.000 0.523 142 F N -1.526 118.555 119.950 0.219 0.000 2.569 142 F HA 0.454 4.980 4.527 -0.001 0.000 0.312 142 F C 0.077 175.971 175.800 0.156 0.000 1.109 142 F CA -1.586 56.537 58.000 0.204 0.000 0.919 142 F CB 1.155 40.241 39.000 0.142 0.000 1.211 142 F HN -0.476 nan 8.300 nan 0.000 0.446 143 V N 2.960 123.098 119.914 0.373 0.000 2.814 143 V HA -0.057 4.062 4.120 -0.001 0.000 0.307 143 V C 0.210 176.425 176.094 0.202 0.000 1.089 143 V CA 0.126 62.593 62.300 0.278 0.000 1.212 143 V CB 0.798 32.798 31.823 0.295 0.000 0.912 143 V HN 0.680 nan 8.190 nan 0.000 0.497 144 K N 3.711 124.181 120.400 0.117 0.000 2.164 144 K HA 0.585 4.904 4.320 -0.001 0.000 0.258 144 K C -1.026 175.509 176.600 -0.109 0.000 0.951 144 K CA -0.908 55.330 56.287 -0.081 0.000 0.844 144 K CB 1.477 33.797 32.500 -0.300 0.000 1.099 144 K HN 0.480 nan 8.250 nan 0.000 0.435 145 L N 5.230 126.337 121.223 -0.194 0.000 2.259 145 L HA 0.247 4.586 4.340 -0.001 0.000 0.288 145 L C -0.542 176.193 176.870 -0.227 0.000 1.051 145 L CA 0.194 54.927 54.840 -0.178 0.000 0.824 145 L CB 0.366 42.293 42.059 -0.219 0.000 1.206 145 L HN 0.787 nan 8.230 nan 0.000 0.429 146 Y N 5.328 125.544 120.300 -0.140 0.000 2.301 146 Y HA 0.217 4.766 4.550 -0.001 0.000 0.295 146 Y C 0.294 176.212 175.900 0.030 0.000 1.119 146 Y CA 0.905 58.986 58.100 -0.033 0.000 1.162 146 Y CB 0.065 38.560 38.460 0.057 0.000 1.046 146 Y HN 0.583 nan 8.280 nan 0.000 0.538 147 F N -2.387 117.670 119.950 0.178 0.000 2.713 147 F HA 0.664 5.191 4.527 -0.001 0.000 0.311 147 F C -0.829 175.058 175.800 0.146 0.000 1.141 147 F CA -1.388 56.701 58.000 0.149 0.000 0.939 147 F CB 1.243 40.355 39.000 0.187 0.000 1.325 147 F HN -0.261 nan 8.300 nan 0.000 0.453 148 T N -0.205 114.610 114.554 0.436 0.000 2.903 148 T HA 0.874 5.224 4.350 -0.001 0.000 0.299 148 T C -1.189 173.831 174.700 0.534 0.000 1.093 148 T CA -0.666 61.672 62.100 0.397 0.000 1.002 148 T CB 2.251 71.265 68.868 0.243 0.000 1.127 148 T HN 1.295 nan 8.240 nan 0.000 0.488 149 F N -0.945 119.251 119.950 0.410 0.000 2.789 149 F HA 0.827 5.353 4.527 -0.001 0.000 0.319 149 F C -1.364 174.653 175.800 0.361 0.000 1.168 149 F CA -1.360 56.819 58.000 0.298 0.000 0.934 149 F CB 1.417 40.536 39.000 0.199 0.000 1.375 149 F HN 0.890 nan 8.300 nan 0.000 0.480 150 Q N 0.200 120.315 119.800 0.525 0.000 2.418 150 Q HA 0.572 4.911 4.340 -0.001 0.000 0.282 150 Q C -2.162 174.090 176.000 0.420 0.000 1.044 150 Q CA -0.924 55.145 55.803 0.444 0.000 0.813 150 Q CB 3.138 32.021 28.738 0.242 0.000 1.428 150 Q HN 0.748 nan 8.270 nan 0.000 0.402 151 D N 0.630 121.283 120.400 0.422 0.000 2.577 151 D HA 0.219 4.858 4.640 -0.001 0.000 0.248 151 D C -0.048 176.362 176.300 0.183 0.000 1.181 151 D CA -0.200 53.971 54.000 0.286 0.000 1.083 151 D CB 0.045 41.035 40.800 0.318 0.000 1.198 151 D HN 0.482 nan 8.370 nan 0.000 0.626 152 D N -1.204 119.278 120.400 0.137 0.000 2.149 152 D HA -0.027 4.612 4.640 -0.001 0.000 0.201 152 D C 1.267 177.608 176.300 0.069 0.000 0.972 152 D CA 1.245 55.298 54.000 0.089 0.000 0.835 152 D CB 0.186 41.028 40.800 0.070 0.000 0.966 152 D HN 0.417 nan 8.370 nan 0.000 0.476 153 E N -0.872 119.367 120.200 0.066 0.000 2.413 153 E HA 0.222 4.572 4.350 -0.001 0.000 0.203 153 E C 0.018 176.607 176.600 -0.019 0.000 0.957 153 E CA 0.305 56.720 56.400 0.025 0.000 0.950 153 E CB 0.706 30.417 29.700 0.018 0.000 0.957 153 E HN 0.029 nan 8.360 nan 0.000 0.497 154 K N 0.403 120.784 120.400 -0.032 0.000 2.435 154 K HA 0.509 4.828 4.320 -0.001 0.000 0.251 154 K C -0.957 175.496 176.600 -0.244 0.000 0.954 154 K CA -0.607 55.547 56.287 -0.221 0.000 0.820 154 K CB 2.291 34.515 32.500 -0.460 0.000 1.292 154 K HN -0.130 nan 8.250 nan 0.000 0.436 155 L N 2.092 123.091 121.223 -0.373 0.000 2.343 155 L HA 0.480 4.819 4.340 -0.001 0.000 0.275 155 L C -0.976 175.494 176.870 -0.666 0.000 1.056 155 L CA -0.796 53.834 54.840 -0.350 0.000 0.804 155 L CB 0.453 42.298 42.059 -0.356 0.000 1.203 155 L HN 0.507 nan 8.230 nan 0.000 0.440 156 Y N 1.461 121.530 120.300 -0.386 0.000 2.361 156 Y HA 0.486 5.035 4.550 -0.001 0.000 0.337 156 Y C -0.690 175.114 175.900 -0.161 0.000 0.965 156 Y CA -0.604 57.215 58.100 -0.468 0.000 1.091 156 Y CB 1.670 39.515 38.460 -1.026 0.000 1.182 156 Y HN 0.226 nan 8.280 nan 0.000 0.450 157 F N 1.876 121.759 119.950 -0.111 0.000 2.375 157 F HA 0.487 5.013 4.527 -0.001 0.000 0.361 157 F C 0.672 176.345 175.800 -0.211 0.000 1.117 157 F CA -1.975 55.950 58.000 -0.125 0.000 1.037 157 F CB 1.589 40.547 39.000 -0.069 0.000 1.192 157 F HN 0.616 nan 8.300 nan 0.000 0.452 158 G N 5.423 114.000 108.800 -0.373 0.000 2.365 158 G HA2 0.517 4.476 3.960 -0.001 0.000 0.293 158 G HA3 0.517 4.476 3.960 -0.001 0.000 0.293 158 G C -0.449 174.230 174.900 -0.367 0.000 1.128 158 G CA -0.213 44.373 45.100 -0.856 0.000 0.971 158 G HN 0.519 nan 8.290 nan 0.000 0.422 159 L N 1.256 122.498 121.223 0.031 0.000 2.271 159 L HA 0.466 4.806 4.340 -0.001 0.000 0.265 159 L C 0.647 177.762 176.870 0.408 0.000 1.013 159 L CA -1.109 53.878 54.840 0.245 0.000 0.820 159 L CB 1.642 43.823 42.059 0.204 0.000 1.352 159 L HN 0.319 nan 8.230 nan 0.000 0.443 160 S N 0.014 115.980 115.700 0.444 0.000 2.537 160 S HA 0.022 4.491 4.470 -0.001 0.000 0.286 160 S C -0.672 174.121 174.600 0.322 0.000 1.299 160 S CA -0.029 58.409 58.200 0.397 0.000 1.067 160 S CB -0.153 63.249 63.200 0.337 0.000 0.864 160 S HN 0.312 nan 8.310 nan 0.000 0.494 161 Y N 3.199 123.564 120.300 0.108 0.000 2.504 161 Y HA 0.442 4.992 4.550 -0.001 0.000 0.351 161 Y C 0.029 175.983 175.900 0.089 0.000 0.988 161 Y CA -1.926 56.225 58.100 0.085 0.000 1.239 161 Y CB -0.295 38.186 38.460 0.035 0.000 1.128 161 Y HN 0.671 nan 8.280 nan 0.000 0.525 162 A N 7.480 130.297 122.820 -0.005 0.000 2.391 162 A HA 0.285 4.604 4.320 -0.001 0.000 0.316 162 A C 1.266 178.654 177.584 -0.327 0.000 1.381 162 A CA -0.595 51.374 52.037 -0.113 0.000 0.998 162 A CB 0.092 19.118 19.000 0.043 0.000 1.147 162 A HN 0.849 nan 8.150 nan 0.000 0.545 163 K N 1.525 121.611 120.400 -0.523 0.000 2.074 163 K HA -0.139 4.181 4.320 -0.001 0.000 0.209 163 K C 0.614 177.110 176.600 -0.175 0.000 1.048 163 K CA 1.348 57.287 56.287 -0.581 0.000 0.926 163 K CB 0.077 32.367 32.500 -0.349 0.000 0.713 163 K HN 0.685 nan 8.250 nan 0.000 0.444 164 N N 0.247 118.918 118.700 -0.050 0.000 2.383 164 N HA 0.004 4.743 4.740 -0.001 0.000 0.192 164 N C 0.909 176.524 175.510 0.175 0.000 1.141 164 N CA 0.774 53.881 53.050 0.096 0.000 0.851 164 N CB 0.619 39.177 38.487 0.118 0.000 0.976 164 N HN 0.303 nan 8.380 nan 0.000 0.465 165 G N 1.278 110.145 108.800 0.112 0.000 2.569 165 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.259 165 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.259 165 G C -0.559 174.440 174.900 0.165 0.000 1.263 165 G CA -0.350 44.835 45.100 0.142 0.000 0.928 165 G HN 0.367 nan 8.290 nan 0.000 0.572 166 E N -0.085 120.209 120.200 0.157 0.000 2.301 166 E HA 0.421 4.771 4.350 -0.001 0.000 0.275 166 E C 1.338 178.057 176.600 0.200 0.000 1.030 166 E CA -0.536 55.946 56.400 0.137 0.000 0.852 166 E CB 1.670 31.427 29.700 0.096 0.000 1.060 166 E HN 0.509 nan 8.360 nan 0.000 0.401 167 L N 3.992 125.296 121.223 0.135 0.000 2.127 167 L HA -0.172 4.168 4.340 -0.001 0.000 0.211 167 L C 1.794 178.757 176.870 0.155 0.000 1.089 167 L CA 1.471 56.391 54.840 0.134 0.000 0.757 167 L CB -0.428 41.628 42.059 -0.004 0.000 0.899 167 L HN 0.658 nan 8.230 nan 0.000 0.434 168 L N 0.057 121.335 121.223 0.091 0.000 2.127 168 L HA -0.221 4.119 4.340 -0.001 0.000 0.211 168 L C 2.512 179.425 176.870 0.072 0.000 1.089 168 L CA 2.288 57.169 54.840 0.068 0.000 0.757 168 L CB -0.773 41.319 42.059 0.055 0.000 0.899 168 L HN 0.458 nan 8.230 nan 0.000 0.434 169 K N -1.415 119.022 120.400 0.062 0.000 2.148 169 K HA -0.194 4.126 4.320 -0.001 0.000 0.204 169 K C 1.837 178.363 176.600 -0.123 0.000 1.050 169 K CA 1.830 58.086 56.287 -0.051 0.000 0.942 169 K CB -0.643 31.779 32.500 -0.130 0.000 0.724 169 K HN 0.438 nan 8.250 nan 0.000 0.446 170 Y N 0.486 120.825 120.300 0.065 0.000 2.337 170 Y HA 0.078 4.628 4.550 -0.001 0.000 0.293 170 Y C 1.870 177.893 175.900 0.205 0.000 1.123 170 Y CA 1.102 59.267 58.100 0.109 0.000 1.201 170 Y CB -0.080 38.453 38.460 0.121 0.000 1.011 170 Y HN -0.037 nan 8.280 nan 0.000 0.545 171 I N -0.388 120.361 120.570 0.298 0.000 2.394 171 I HA -0.262 3.908 4.170 -0.001 0.000 0.251 171 I C 2.220 178.415 176.117 0.130 0.000 1.136 171 I CA 1.223 62.642 61.300 0.199 0.000 1.425 171 I CB -0.333 37.681 38.000 0.023 0.000 1.079 171 I HN 0.183 nan 8.210 nan 0.000 0.425 172 R N 0.833 121.381 120.500 0.080 0.000 2.075 172 R HA -0.095 4.244 4.340 -0.001 0.000 0.226 172 R C 2.284 178.602 176.300 0.030 0.000 1.114 172 R CA 0.879 57.005 56.100 0.042 0.000 0.972 172 R CB -0.266 30.044 30.300 0.017 0.000 0.869 172 R HN 0.303 nan 8.270 nan 0.000 0.437 173 K N 1.494 121.897 120.400 0.006 0.000 2.001 173 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 173 K C 2.080 178.691 176.600 0.018 0.000 1.048 173 K CA 1.535 57.806 56.287 -0.027 0.000 0.932 173 K CB -0.035 32.389 32.500 -0.126 0.000 0.715 173 K HN 0.240 nan 8.250 nan 0.000 0.437 174 I N -3.778 116.834 120.570 0.070 0.000 3.860 174 I HA 0.317 4.487 4.170 -0.001 0.000 0.319 174 I C 1.100 177.276 176.117 0.099 0.000 1.279 174 I CA 0.666 62.008 61.300 0.070 0.000 1.220 174 I CB 0.725 38.756 38.000 0.051 0.000 1.027 174 I HN 0.399 nan 8.210 nan 0.000 0.428 175 G N 1.318 110.191 108.800 0.121 0.000 2.454 175 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.225 175 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.225 175 G C 0.374 175.352 174.900 0.129 0.000 1.138 175 G CA 0.245 45.405 45.100 0.100 0.000 0.667 175 G HN 0.920 nan 8.290 nan 0.000 0.512 176 S N -0.853 114.971 115.700 0.208 0.000 2.604 176 S HA 0.569 5.038 4.470 -0.001 0.000 0.296 176 S C -1.387 173.449 174.600 0.393 0.000 1.097 176 S CA -0.575 57.759 58.200 0.224 0.000 0.883 176 S CB 0.347 63.597 63.200 0.082 0.000 1.081 176 S HN 0.861 nan 8.310 nan 0.000 0.448 177 F N 3.426 123.405 119.950 0.048 0.000 2.375 177 F HA 0.407 4.933 4.527 -0.001 0.000 0.333 177 F C 1.049 176.952 175.800 0.172 0.000 1.104 177 F CA -1.120 56.937 58.000 0.095 0.000 1.149 177 F CB 0.757 39.824 39.000 0.112 0.000 1.190 177 F HN 0.732 nan 8.300 nan 0.000 0.533 178 D N -0.159 120.406 120.400 0.275 0.000 2.411 178 D HA 0.065 4.704 4.640 -0.001 0.000 0.251 178 D C 0.844 177.221 176.300 0.127 0.000 1.201 178 D CA -0.375 53.765 54.000 0.233 0.000 0.996 178 D CB 0.304 41.143 40.800 0.065 0.000 1.101 178 D HN 0.695 nan 8.370 nan 0.000 0.504 179 E N -0.837 119.174 120.200 -0.315 0.000 2.150 179 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 179 E C 1.434 177.917 176.600 -0.194 0.000 0.985 179 E CA 1.155 57.168 56.400 -0.645 0.000 0.814 179 E CB -0.060 28.960 29.700 -1.133 0.000 0.752 179 E HN 0.544 nan 8.360 nan 0.000 0.466 180 T N -0.244 114.226 114.554 -0.140 0.000 2.746 180 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 180 T C 1.845 176.567 174.700 0.037 0.000 1.039 180 T CA 1.338 63.389 62.100 -0.081 0.000 1.142 180 T CB -0.286 68.524 68.868 -0.096 0.000 0.866 180 T HN 0.356 nan 8.240 nan 0.000 0.444 181 C N 1.491 120.860 119.300 0.116 0.000 2.492 181 C HA 0.005 4.465 4.460 -0.001 0.000 0.279 181 C C 3.250 178.581 174.990 0.569 0.000 1.335 181 C CA 1.050 60.244 59.018 0.293 0.000 1.734 181 C CB -1.284 26.535 27.740 0.132 0.000 2.027 181 C HN 0.797 nan 8.230 nan 0.000 0.496 182 T N 0.426 115.288 114.554 0.514 0.000 2.777 182 T HA -0.240 4.109 4.350 -0.001 0.000 0.266 182 T C 1.953 176.953 174.700 0.499 0.000 1.040 182 T CA 1.605 64.016 62.100 0.519 0.000 1.141 182 T CB -0.447 68.701 68.868 0.466 0.000 0.868 182 T HN 0.588 nan 8.240 nan 0.000 0.444 183 R N -0.491 120.233 120.500 0.374 0.000 2.083 183 R HA -0.064 4.275 4.340 -0.001 0.000 0.237 183 R C 2.259 178.656 176.300 0.163 0.000 1.137 183 R CA 1.758 57.934 56.100 0.126 0.000 0.951 183 R CB -0.686 29.399 30.300 -0.359 0.000 0.851 183 R HN 0.502 nan 8.270 nan 0.000 0.434 184 F N 0.036 119.971 119.950 -0.025 0.000 2.113 184 F HA -0.163 4.363 4.527 -0.001 0.000 0.297 184 F C 1.477 177.151 175.800 -0.211 0.000 1.103 184 F CA 1.459 59.348 58.000 -0.185 0.000 1.248 184 F CB -0.343 38.475 39.000 -0.303 0.000 0.999 184 F HN 0.012 nan 8.300 nan 0.000 0.475 185 Y N 0.326 120.737 120.300 0.184 0.000 2.263 185 Y HA -0.146 4.403 4.550 -0.001 0.000 0.292 185 Y C 2.685 178.573 175.900 -0.020 0.000 1.130 185 Y CA 1.801 59.926 58.100 0.042 0.000 1.179 185 Y CB -1.204 37.386 38.460 0.216 0.000 0.998 185 Y HN -0.010 nan 8.280 nan 0.000 0.532 186 T N -0.258 114.453 114.554 0.262 0.000 2.759 186 T HA -0.235 4.114 4.350 -0.001 0.000 0.269 186 T C 2.155 176.973 174.700 0.197 0.000 1.042 186 T CA 1.348 63.628 62.100 0.300 0.000 1.140 186 T CB -0.486 68.720 68.868 0.562 0.000 0.864 186 T HN 0.448 nan 8.240 nan 0.000 0.455 187 A N 1.281 124.104 122.820 0.005 0.000 1.929 187 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 187 A C 2.215 179.659 177.584 -0.233 0.000 1.176 187 A CA 1.024 52.892 52.037 -0.282 0.000 0.628 187 A CB -0.302 18.244 19.000 -0.757 0.000 0.816 187 A HN 0.483 nan 8.150 nan 0.000 0.444 188 E N -0.176 119.759 120.200 -0.443 0.000 2.106 188 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 188 E C 1.820 178.144 176.600 -0.459 0.000 0.984 188 E CA 1.181 57.193 56.400 -0.647 0.000 0.806 188 E CB -0.270 28.839 29.700 -0.985 0.000 0.750 188 E HN 0.708 nan 8.360 nan 0.000 0.458 189 I N 0.699 121.130 120.570 -0.232 0.000 2.394 189 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 189 I C 2.296 178.408 176.117 -0.009 0.000 1.136 189 I CA 0.581 61.809 61.300 -0.121 0.000 1.425 189 I CB -0.014 37.969 38.000 -0.029 0.000 1.079 189 I HN -0.054 nan 8.210 nan 0.000 0.425 190 V N -0.139 119.821 119.914 0.077 0.000 2.488 190 V HA -0.187 3.933 4.120 -0.001 0.000 0.246 190 V C 2.438 178.576 176.094 0.074 0.000 1.046 190 V CA 1.777 64.172 62.300 0.159 0.000 1.053 190 V CB -0.256 31.711 31.823 0.239 0.000 0.679 190 V HN 0.360 nan 8.190 nan 0.000 0.458 191 S N 0.662 116.452 115.700 0.149 0.000 2.382 191 S HA -0.148 4.322 4.470 -0.001 0.000 0.228 191 S C 2.234 176.871 174.600 0.063 0.000 1.027 191 S CA 1.360 59.655 58.200 0.159 0.000 0.991 191 S CB -0.437 63.016 63.200 0.420 0.000 0.823 191 S HN 0.640 nan 8.310 nan 0.000 0.469 192 A N 1.374 124.239 122.820 0.074 0.000 1.933 192 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 192 A C 2.096 179.747 177.584 0.113 0.000 1.175 192 A CA 1.071 53.114 52.037 0.010 0.000 0.628 192 A CB -0.614 18.256 19.000 -0.216 0.000 0.814 192 A HN 0.452 nan 8.150 nan 0.000 0.444 193 L N -1.133 120.071 121.223 -0.031 0.000 2.131 193 L HA -0.114 4.225 4.340 -0.001 0.000 0.206 193 L C 2.598 179.211 176.870 -0.428 0.000 1.087 193 L CA 1.412 56.140 54.840 -0.187 0.000 0.767 193 L CB -0.429 41.571 42.059 -0.099 0.000 0.917 193 L HN 0.579 nan 8.230 nan 0.000 0.441 194 E N -0.114 119.706 120.200 -0.634 0.000 2.118 194 E HA -0.297 4.053 4.350 -0.001 0.000 0.195 194 E C 2.132 178.538 176.600 -0.324 0.000 0.992 194 E CA 1.531 57.346 56.400 -0.975 0.000 0.804 194 E CB -0.096 28.987 29.700 -1.028 0.000 0.741 194 E HN 0.483 nan 8.360 nan 0.000 0.458 195 Y N 0.362 120.505 120.300 -0.261 0.000 2.184 195 Y HA -0.162 4.387 4.550 -0.001 0.000 0.290 195 Y C 2.059 177.896 175.900 -0.104 0.000 1.129 195 Y CA 1.230 59.235 58.100 -0.160 0.000 1.144 195 Y CB -0.269 38.047 38.460 -0.240 0.000 0.995 195 Y HN 0.109 nan 8.280 nan 0.000 0.513 196 L N 0.262 121.526 121.223 0.068 0.000 1.989 196 L HA -0.265 4.074 4.340 -0.001 0.000 0.211 196 L C 2.322 179.217 176.870 0.042 0.000 1.071 196 L CA 2.285 57.129 54.840 0.008 0.000 0.749 196 L CB -1.025 41.152 42.059 0.196 0.000 0.890 196 L HN 0.374 nan 8.230 nan 0.000 0.431 197 H N -1.897 117.191 119.070 0.030 0.000 2.457 197 H HA -0.047 4.509 4.556 -0.001 0.000 0.294 197 H C 1.968 177.284 175.328 -0.019 0.000 1.064 197 H CA 0.436 56.520 56.048 0.059 0.000 1.330 197 H CB -0.131 29.755 29.762 0.207 0.000 1.395 197 H HN 0.531 nan 8.280 nan 0.000 0.541 198 G N 0.808 109.616 108.800 0.014 0.000 2.509 198 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.218 198 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.218 198 G C 1.363 176.175 174.900 -0.148 0.000 1.124 198 G CA 0.240 45.294 45.100 -0.077 0.000 0.776 198 G HN 0.241 nan 8.290 nan 0.000 0.547 199 K N 0.333 120.612 120.400 -0.202 0.000 2.387 199 K HA 0.185 4.504 4.320 -0.001 0.000 0.198 199 K C 1.354 177.889 176.600 -0.108 0.000 1.022 199 K CA 0.374 56.536 56.287 -0.207 0.000 1.128 199 K CB 0.520 32.830 32.500 -0.318 0.000 0.853 199 K HN 0.281 nan 8.250 nan 0.000 0.523 200 G N 2.265 111.037 108.800 -0.047 0.000 2.221 200 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.265 200 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.265 200 G C -0.043 174.854 174.900 -0.005 0.000 1.041 200 G CA 0.073 45.160 45.100 -0.022 0.000 0.807 200 G HN 0.317 nan 8.290 nan 0.000 0.502 201 I N -0.010 120.583 120.570 0.038 0.000 2.509 201 I HA 0.571 4.740 4.170 -0.001 0.000 0.293 201 I C 0.306 176.544 176.117 0.202 0.000 1.020 201 I CA -1.160 60.183 61.300 0.071 0.000 1.088 201 I CB 1.904 39.914 38.000 0.016 0.000 1.267 201 I HN -0.047 nan 8.210 nan 0.000 0.430 202 I N 4.764 125.441 120.570 0.178 0.000 2.406 202 I HA 0.227 4.396 4.170 -0.001 0.000 0.290 202 I C 0.963 177.242 176.117 0.269 0.000 0.999 202 I CA -0.616 60.831 61.300 0.244 0.000 1.124 202 I CB 1.829 39.908 38.000 0.132 0.000 1.289 202 I HN 0.701 nan 8.210 nan 0.000 0.441 203 H N 6.988 126.207 119.070 0.248 0.000 2.276 203 H HA 0.045 4.600 4.556 -0.001 0.000 0.301 203 H C 0.918 176.323 175.328 0.129 0.000 1.073 203 H CA 1.951 58.100 56.048 0.168 0.000 1.311 203 H CB 0.483 30.320 29.762 0.125 0.000 1.379 203 H HN 0.601 nan 8.280 nan 0.000 0.494 204 R N -0.653 120.096 120.500 0.415 0.000 3.728 204 R HA -0.158 4.181 4.340 -0.001 0.000 0.478 204 R C -0.589 176.001 176.300 0.483 0.000 0.932 204 R CA 1.061 57.391 56.100 0.384 0.000 1.317 204 R CB -1.562 28.950 30.300 0.353 0.000 1.987 204 R HN 0.358 nan 8.270 nan 0.000 0.509 205 D N 0.230 120.946 120.400 0.528 0.000 3.118 205 D HA 0.126 4.765 4.640 -0.001 0.000 0.352 205 D C -1.081 175.251 176.300 0.053 0.000 1.498 205 D CA -0.378 53.848 54.000 0.378 0.000 0.759 205 D CB 0.308 41.362 40.800 0.422 0.000 1.251 205 D HN 0.028 nan 8.370 nan 0.000 0.504 206 L N 2.316 123.438 121.223 -0.168 0.000 2.418 206 L HA 0.349 4.688 4.340 -0.001 0.000 0.274 206 L C -0.050 176.593 176.870 -0.377 0.000 1.135 206 L CA 0.825 55.405 54.840 -0.432 0.000 0.870 206 L CB -0.146 41.739 42.059 -0.290 0.000 1.154 206 L HN 0.217 nan 8.230 nan 0.000 0.462 207 K N 3.043 123.200 120.400 -0.404 0.000 2.642 207 K HA 0.465 4.784 4.320 -0.001 0.000 0.290 207 K C -2.784 173.638 176.600 -0.297 0.000 1.006 207 K CA -1.454 54.502 56.287 -0.552 0.000 0.869 207 K CB 0.590 32.709 32.500 -0.635 0.000 1.499 207 K HN 0.018 nan 8.250 nan 0.000 0.403 208 P HA -0.248 nan 4.420 nan 0.000 0.216 208 P C 0.899 178.173 177.300 -0.043 0.000 1.150 208 P CA 1.404 64.443 63.100 -0.102 0.000 0.843 208 P CB 0.193 31.865 31.700 -0.046 0.000 0.787 209 E N -0.851 119.333 120.200 -0.027 0.000 2.204 209 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 209 E C 1.017 177.628 176.600 0.019 0.000 0.989 209 E CA 0.760 57.171 56.400 0.019 0.000 0.824 209 E CB -0.253 29.472 29.700 0.042 0.000 0.756 209 E HN 0.128 nan 8.360 nan 0.000 0.477 210 N N 0.099 118.786 118.700 -0.022 0.000 2.280 210 N HA 0.129 4.868 4.740 -0.001 0.000 0.192 210 N C -0.423 175.075 175.510 -0.020 0.000 1.109 210 N CA 0.285 53.329 53.050 -0.010 0.000 0.855 210 N CB 0.610 39.070 38.487 -0.045 0.000 0.974 210 N HN 0.173 nan 8.380 nan 0.000 0.482 211 I N 1.863 122.414 120.570 -0.031 0.000 2.359 211 I HA 0.253 4.422 4.170 -0.001 0.000 0.284 211 I C -0.229 175.899 176.117 0.019 0.000 1.018 211 I CA -0.484 60.801 61.300 -0.025 0.000 1.173 211 I CB 0.988 38.950 38.000 -0.064 0.000 1.326 211 I HN -0.292 nan 8.210 nan 0.000 0.462 212 L N 6.436 127.688 121.223 0.049 0.000 2.387 212 L HA 0.588 4.927 4.340 -0.001 0.000 0.266 212 L C -0.478 176.431 176.870 0.065 0.000 1.059 212 L CA -0.841 54.043 54.840 0.075 0.000 0.801 212 L CB 1.171 43.291 42.059 0.101 0.000 1.223 212 L HN 0.410 nan 8.230 nan 0.000 0.456 213 L N 1.629 122.891 121.223 0.065 0.000 2.333 213 L HA 0.391 4.730 4.340 -0.001 0.000 0.280 213 L C -0.273 176.622 176.870 0.043 0.000 1.004 213 L CA -0.741 54.125 54.840 0.043 0.000 0.820 213 L CB 1.684 43.710 42.059 -0.054 0.000 1.247 213 L HN 0.670 nan 8.230 nan 0.000 0.416 214 N N 1.642 120.382 118.700 0.066 0.000 2.364 214 N HA 0.011 4.750 4.740 -0.001 0.000 0.264 214 N C 0.775 176.293 175.510 0.014 0.000 1.263 214 N CA -0.459 52.614 53.050 0.039 0.000 0.959 214 N CB 0.336 38.880 38.487 0.096 0.000 1.204 214 N HN 0.725 nan 8.380 nan 0.000 0.550 215 E N -1.090 119.102 120.200 -0.013 0.000 2.209 215 E HA -0.252 4.098 4.350 -0.001 0.000 0.196 215 E C -0.310 176.296 176.600 0.011 0.000 0.993 215 E CA 1.423 57.815 56.400 -0.015 0.000 0.819 215 E CB -0.262 29.424 29.700 -0.023 0.000 0.745 215 E HN 0.541 nan 8.360 nan 0.000 0.477 216 D N 0.193 120.622 120.400 0.048 0.000 2.340 216 D HA 0.072 4.711 4.640 -0.001 0.000 0.217 216 D C 0.290 176.570 176.300 -0.034 0.000 1.081 216 D CA 0.087 54.115 54.000 0.047 0.000 0.842 216 D CB 0.486 41.377 40.800 0.151 0.000 0.934 216 D HN 0.120 nan 8.370 nan 0.000 0.511 217 M N 0.478 120.068 119.600 -0.017 0.000 2.818 217 M HA -0.206 4.273 4.480 -0.001 0.000 0.204 217 M C -0.478 175.810 176.300 -0.019 0.000 0.552 217 M CA 0.809 56.083 55.300 -0.044 0.000 0.687 217 M CB -2.419 30.122 32.600 -0.099 0.000 2.512 217 M HN 0.232 nan 8.290 nan 0.000 0.563 218 H N 0.466 119.645 119.070 0.181 0.000 2.488 218 H HA 0.634 5.190 4.556 -0.001 0.000 0.347 218 H C 0.804 176.230 175.328 0.163 0.000 1.174 218 H CA -0.408 55.771 56.048 0.219 0.000 1.307 218 H CB 1.087 31.013 29.762 0.273 0.000 1.517 218 H HN 0.553 nan 8.280 nan 0.000 0.554 219 I N -0.424 120.265 120.570 0.200 0.000 2.823 219 I HA 0.274 4.443 4.170 -0.001 0.000 0.290 219 I C -0.443 175.729 176.117 0.090 0.000 1.091 219 I CA -0.415 60.929 61.300 0.073 0.000 1.365 219 I CB 0.650 38.598 38.000 -0.086 0.000 1.427 219 I HN 0.363 nan 8.210 nan 0.000 0.583 220 Q N 5.189 125.030 119.800 0.068 0.000 2.295 220 Q HA 0.533 4.872 4.340 -0.001 0.000 0.259 220 Q C -1.234 174.810 176.000 0.072 0.000 0.966 220 Q CA -0.508 55.347 55.803 0.088 0.000 0.763 220 Q CB 2.661 31.486 28.738 0.145 0.000 1.283 220 Q HN 0.646 nan 8.270 nan 0.000 0.445 221 I N 1.350 121.935 120.570 0.025 0.000 2.472 221 I HA 0.352 4.521 4.170 -0.001 0.000 0.290 221 I C 0.521 176.842 176.117 0.340 0.000 1.016 221 I CA 0.188 61.556 61.300 0.112 0.000 1.348 221 I CB 1.536 39.565 38.000 0.047 0.000 1.417 221 I HN 0.499 nan 8.210 nan 0.000 0.521 222 T N 2.445 117.118 114.554 0.198 0.000 2.716 222 T HA 0.330 4.679 4.350 -0.001 0.000 0.286 222 T C -1.322 173.345 174.700 -0.055 0.000 1.052 222 T CA -0.236 61.983 62.100 0.200 0.000 1.024 222 T CB 1.195 70.188 68.868 0.208 0.000 1.349 222 T HN 0.712 nan 8.240 nan 0.000 0.525 223 D N -0.079 120.323 120.400 0.004 0.000 3.293 223 D HA -0.126 4.514 4.640 -0.001 0.000 0.252 223 D C -0.421 175.663 176.300 -0.361 0.000 1.073 223 D CA 0.490 54.455 54.000 -0.059 0.000 0.957 223 D CB -1.505 39.309 40.800 0.022 0.000 0.987 223 D HN 0.420 nan 8.370 nan 0.000 0.422 224 F N -0.406 119.504 119.950 -0.068 0.000 2.653 224 F HA 0.358 4.884 4.527 -0.001 0.000 0.304 224 F C 2.337 178.060 175.800 -0.129 0.000 1.092 224 F CA 0.156 58.048 58.000 -0.181 0.000 1.279 224 F CB 0.547 39.475 39.000 -0.120 0.000 1.044 224 F HN 0.341 nan 8.300 nan 0.000 0.564 225 G N 0.222 109.051 108.800 0.049 0.000 2.469 225 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.219 225 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.219 225 G C 1.511 176.416 174.900 0.008 0.000 1.150 225 G CA 1.657 46.787 45.100 0.050 0.000 0.763 225 G HN 0.364 nan 8.290 nan 0.000 0.561 226 T N -1.587 112.876 114.554 -0.152 0.000 3.251 226 T HA 0.707 5.056 4.350 -0.001 0.000 0.259 226 T C 0.675 175.218 174.700 -0.262 0.000 0.998 226 T CA 0.212 62.109 62.100 -0.338 0.000 0.905 226 T CB 0.525 68.767 68.868 -1.043 0.000 1.067 226 T HN 0.394 nan 8.240 nan 0.000 0.569 227 A N 1.139 123.880 122.820 -0.130 0.000 2.287 227 A HA 0.745 5.064 4.320 -0.001 0.000 0.273 227 A C 0.107 177.678 177.584 -0.022 0.000 1.091 227 A CA -0.764 51.249 52.037 -0.040 0.000 0.817 227 A CB 0.654 19.689 19.000 0.058 0.000 1.069 227 A HN 0.352 nan 8.150 nan 0.000 0.492 228 K N 0.064 120.478 120.400 0.024 0.000 2.323 228 K HA 0.477 4.796 4.320 -0.001 0.000 0.259 228 K C -1.332 175.270 176.600 0.004 0.000 0.947 228 K CA -0.356 55.934 56.287 0.004 0.000 0.819 228 K CB 1.621 34.138 32.500 0.028 0.000 1.109 228 K HN 0.695 nan 8.250 nan 0.000 0.429 229 V N 7.110 127.008 119.914 -0.026 0.000 2.328 229 V HA 0.392 4.511 4.120 -0.001 0.000 0.278 229 V C -0.369 175.704 176.094 -0.034 0.000 1.021 229 V CA -0.798 61.483 62.300 -0.032 0.000 0.838 229 V CB 0.320 32.111 31.823 -0.055 0.000 0.999 229 V HN 0.643 nan 8.190 nan 0.000 0.447 243 V N 6.010 125.319 119.914 -1.010 0.000 2.581 243 V HA 0.890 5.009 4.120 -0.001 0.000 0.303 243 V C 0.367 175.656 176.094 -1.342 0.000 1.041 243 V CA 0.466 62.253 62.300 -0.855 0.000 0.907 243 V CB 1.365 32.923 31.823 -0.441 0.000 0.994 243 V HN 1.176 nan 8.190 nan 0.000 0.442 244 G N 4.155 112.637 108.800 -0.530 0.000 2.935 244 G HA2 0.231 4.191 3.960 -0.001 0.000 0.157 244 G HA3 0.231 4.191 3.960 -0.001 0.000 0.157 244 G C 0.095 175.029 174.900 0.056 0.000 1.712 244 G CA 0.085 45.154 45.100 -0.052 0.000 1.071 244 G HN 0.752 nan 8.290 nan 0.000 0.539 245 T N 0.686 115.373 114.554 0.222 0.000 2.845 245 T HA 0.456 4.806 4.350 -0.001 0.000 0.288 245 T C 1.554 176.387 174.700 0.222 0.000 0.980 245 T CA 0.232 62.478 62.100 0.244 0.000 1.071 245 T CB 1.490 70.574 68.868 0.360 0.000 0.941 245 T HN 0.641 nan 8.240 nan 0.000 0.487 246 A N 3.031 125.946 122.820 0.159 0.000 1.896 246 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 246 A C 2.082 179.713 177.584 0.079 0.000 1.206 246 A CA 1.771 53.907 52.037 0.165 0.000 0.647 246 A CB -0.710 18.251 19.000 -0.065 0.000 0.828 246 A HN 0.897 nan 8.150 nan 0.000 0.455 247 Q N -2.410 117.328 119.800 -0.103 0.000 2.437 247 Q HA -0.104 4.235 4.340 -0.001 0.000 0.210 247 Q C 0.789 176.519 176.000 -0.450 0.000 0.972 247 Q CA 1.205 56.812 55.803 -0.328 0.000 0.903 247 Q CB -0.104 28.297 28.738 -0.562 0.000 0.967 247 Q HN 0.940 nan 8.270 nan 0.000 0.486 248 Y N -1.062 119.356 120.300 0.197 0.000 2.453 248 Y HA 0.136 4.685 4.550 -0.001 0.000 0.247 248 Y C 0.728 176.793 175.900 0.275 0.000 1.124 248 Y CA -0.775 57.476 58.100 0.252 0.000 1.243 248 Y CB 0.718 39.286 38.460 0.180 0.000 1.213 248 Y HN -0.109 nan 8.280 nan 0.000 0.523 249 V N 0.727 120.772 119.914 0.218 0.000 2.740 249 V HA 0.317 4.436 4.120 -0.001 0.000 0.303 249 V C 0.425 176.370 176.094 -0.250 0.000 1.054 249 V CA -0.953 61.356 62.300 0.016 0.000 1.106 249 V CB 0.821 32.586 31.823 -0.096 0.000 0.957 249 V HN 0.274 nan 8.190 nan 0.000 0.486 250 S N 4.873 120.294 115.700 -0.465 0.000 2.632 250 S HA 0.469 4.938 4.470 -0.001 0.000 0.267 250 S C -1.477 172.635 174.600 -0.814 0.000 1.276 250 S CA -0.834 56.727 58.200 -1.066 0.000 0.998 250 S CB 0.992 63.768 63.200 -0.708 0.000 0.953 250 S HN 0.780 nan 8.310 nan 0.000 0.547 251 P HA -0.135 nan 4.420 nan 0.000 0.222 251 P C 1.236 178.297 177.300 -0.398 0.000 1.147 251 P CA 1.033 63.777 63.100 -0.593 0.000 0.790 251 P CB -0.058 31.310 31.700 -0.553 0.000 0.780 252 E N -0.197 119.788 120.200 -0.359 0.000 2.274 252 E HA -0.093 4.256 4.350 -0.001 0.000 0.194 252 E C 1.786 178.252 176.600 -0.222 0.000 0.996 252 E CA 0.638 56.896 56.400 -0.236 0.000 0.840 252 E CB -0.938 28.654 29.700 -0.179 0.000 0.772 252 E HN 0.163 nan 8.360 nan 0.000 0.491 253 L N 0.803 121.865 121.223 -0.269 0.000 2.141 253 L HA 0.009 4.348 4.340 -0.001 0.000 0.209 253 L C 2.424 179.116 176.870 -0.297 0.000 1.094 253 L CA 1.064 55.752 54.840 -0.254 0.000 0.763 253 L CB -0.786 41.110 42.059 -0.273 0.000 0.908 253 L HN 0.200 nan 8.230 nan 0.000 0.437 254 L N -1.282 119.731 121.223 -0.350 0.000 2.599 254 L HA -0.035 4.305 4.340 -0.001 0.000 0.230 254 L C 1.813 178.536 176.870 -0.246 0.000 1.141 254 L CA 0.448 55.067 54.840 -0.369 0.000 0.877 254 L CB -0.509 41.293 42.059 -0.428 0.000 1.009 254 L HN 0.395 nan 8.230 nan 0.000 0.447 255 T N -3.517 110.915 114.554 -0.203 0.000 2.709 255 T HA -0.003 4.347 4.350 -0.001 0.000 0.174 255 T C 1.354 175.983 174.700 -0.118 0.000 0.774 255 T CA 0.079 62.093 62.100 -0.144 0.000 1.309 255 T CB -0.416 68.375 68.868 -0.129 0.000 2.586 255 T HN 0.234 nan 8.240 nan 0.000 0.401 256 E N 1.858 121.996 120.200 -0.103 0.000 2.396 256 E HA -0.183 4.166 4.350 -0.001 0.000 0.200 256 E C 0.922 177.472 176.600 -0.082 0.000 1.023 256 E CA 1.229 57.581 56.400 -0.080 0.000 0.857 256 E CB -0.373 29.285 29.700 -0.070 0.000 0.775 256 E HN 0.737 nan 8.360 nan 0.000 0.525 257 K N 0.701 121.036 120.400 -0.108 0.000 3.339 257 K HA -0.171 4.148 4.320 -0.001 0.000 0.299 257 K C -0.558 175.995 176.600 -0.078 0.000 1.270 257 K CA 0.670 56.893 56.287 -0.107 0.000 0.875 257 K CB -1.466 30.984 32.500 -0.085 0.000 1.298 257 K HN 0.455 nan 8.250 nan 0.000 0.485 258 S N -0.634 115.020 115.700 -0.077 0.000 2.654 258 S HA 0.847 5.316 4.470 -0.001 0.000 0.283 258 S C -0.093 174.476 174.600 -0.052 0.000 1.180 258 S CA -0.358 57.811 58.200 -0.052 0.000 1.021 258 S CB 2.238 65.408 63.200 -0.050 0.000 1.018 258 S HN 0.507 nan 8.310 nan 0.000 0.532 259 A N 0.136 122.943 122.820 -0.021 0.000 2.498 259 A HA 0.898 5.218 4.320 -0.001 0.000 0.298 259 A C -0.136 177.448 177.584 0.000 0.000 1.075 259 A CA -0.464 51.570 52.037 -0.005 0.000 0.714 259 A CB 0.815 19.839 19.000 0.041 0.000 1.299 259 A HN 2.117 nan 8.150 nan 0.000 0.407 260 C N -0.417 118.884 119.300 0.001 0.000 3.276 260 C HA 0.599 5.058 4.460 -0.001 0.000 0.370 260 C C 1.152 176.122 174.990 -0.033 0.000 1.624 260 C CA -0.525 58.482 59.018 -0.020 0.000 1.179 260 C CB 0.422 28.141 27.740 -0.034 0.000 1.909 260 C HN 0.963 nan 8.230 nan 0.000 0.434 261 K N 0.863 121.190 120.400 -0.122 0.000 2.103 261 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 261 K C 2.093 178.651 176.600 -0.071 0.000 1.048 261 K CA 2.026 58.142 56.287 -0.285 0.000 0.930 261 K CB -0.370 31.849 32.500 -0.469 0.000 0.716 261 K HN 0.613 nan 8.250 nan 0.000 0.444 262 S N 0.601 116.291 115.700 -0.018 0.000 2.469 262 S HA -0.080 4.389 4.470 -0.001 0.000 0.238 262 S C 1.833 176.508 174.600 0.124 0.000 0.998 262 S CA 0.959 59.192 58.200 0.054 0.000 0.957 262 S CB -0.060 63.160 63.200 0.032 0.000 0.764 262 S HN 0.246 nan 8.310 nan 0.000 0.514 263 S N 1.347 117.109 115.700 0.104 0.000 2.387 263 S HA -0.055 4.414 4.470 -0.001 0.000 0.226 263 S C 1.454 176.199 174.600 0.241 0.000 1.026 263 S CA 0.793 59.076 58.200 0.139 0.000 0.972 263 S CB -0.272 62.979 63.200 0.085 0.000 0.814 263 S HN 0.477 nan 8.310 nan 0.000 0.477 264 D N 1.677 122.230 120.400 0.254 0.000 2.178 264 D HA 0.002 4.642 4.640 -0.001 0.000 0.202 264 D C 1.784 178.254 176.300 0.283 0.000 0.974 264 D CA 0.640 54.820 54.000 0.300 0.000 0.841 264 D CB -0.281 40.778 40.800 0.431 0.000 0.953 264 D HN 0.319 nan 8.370 nan 0.000 0.478 265 L N -0.126 121.268 121.223 0.284 0.000 2.141 265 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 265 L C 2.487 179.492 176.870 0.226 0.000 1.094 265 L CA 0.669 55.645 54.840 0.228 0.000 0.763 265 L CB -0.316 41.848 42.059 0.175 0.000 0.908 265 L HN 0.217 nan 8.230 nan 0.000 0.437 266 W N 1.395 122.750 121.300 0.091 0.000 2.381 266 W HA -0.177 4.483 4.660 -0.001 0.000 0.301 266 W C 2.326 178.911 176.519 0.111 0.000 1.205 266 W CA 1.668 59.061 57.345 0.081 0.000 1.285 266 W CB -0.034 29.459 29.460 0.055 0.000 1.133 266 W HN 0.163 nan 8.180 nan 0.000 0.521 267 A N 0.973 124.005 122.820 0.354 0.000 1.969 267 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 267 A C 1.963 179.615 177.584 0.113 0.000 1.169 267 A CA 1.500 53.697 52.037 0.268 0.000 0.635 267 A CB -1.070 18.080 19.000 0.250 0.000 0.810 267 A HN 0.339 nan 8.150 nan 0.000 0.445 268 L N 0.268 121.553 121.223 0.103 0.000 2.012 268 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 268 L C 2.354 179.252 176.870 0.047 0.000 1.073 268 L CA 2.515 57.403 54.840 0.080 0.000 0.748 268 L CB -1.024 41.110 42.059 0.126 0.000 0.891 268 L HN 0.279 nan 8.230 nan 0.000 0.431 269 G N -1.390 107.399 108.800 -0.018 0.000 2.422 269 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 269 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 269 G C 1.551 176.386 174.900 -0.108 0.000 1.146 269 G CA 0.994 46.041 45.100 -0.089 0.000 0.769 269 G HN 0.565 nan 8.290 nan 0.000 0.547 270 C N 0.249 119.461 119.300 -0.146 0.000 2.440 270 C HA 0.088 4.547 4.460 -0.001 0.000 0.278 270 C C 2.808 177.878 174.990 0.134 0.000 1.295 270 C CA 0.388 59.374 59.018 -0.054 0.000 1.738 270 C CB -0.880 26.933 27.740 0.122 0.000 1.987 270 C HN 0.476 nan 8.230 nan 0.000 0.492 271 I N 0.543 121.189 120.570 0.127 0.000 2.353 271 I HA -0.136 4.033 4.170 -0.001 0.000 0.248 271 I C 2.237 178.398 176.117 0.073 0.000 1.119 271 I CA 1.413 62.767 61.300 0.090 0.000 1.417 271 I CB -0.343 37.657 38.000 -0.000 0.000 1.078 271 I HN 0.291 nan 8.210 nan 0.000 0.421 272 I N -0.027 120.599 120.570 0.092 0.000 2.163 272 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 272 I C 2.651 178.861 176.117 0.155 0.000 1.085 272 I CA 1.719 63.077 61.300 0.096 0.000 1.347 272 I CB -0.542 37.511 38.000 0.088 0.000 1.044 272 I HN 0.197 nan 8.210 nan 0.000 0.408 273 Y N 1.461 121.836 120.300 0.124 0.000 2.114 273 Y HA -0.357 4.193 4.550 -0.001 0.000 0.282 273 Y C 2.749 178.729 175.900 0.134 0.000 1.165 273 Y CA 2.169 60.418 58.100 0.249 0.000 1.148 273 Y CB -0.329 38.147 38.460 0.026 0.000 0.972 273 Y HN 0.178 nan 8.280 nan 0.000 0.504 274 Q N -0.838 119.127 119.800 0.274 0.000 2.172 274 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 274 Q C 1.983 177.955 176.000 -0.048 0.000 0.964 274 Q CA 1.084 56.978 55.803 0.151 0.000 0.855 274 Q CB -0.108 28.722 28.738 0.153 0.000 0.918 274 Q HN 0.467 nan 8.270 nan 0.000 0.444 275 L N -0.356 120.793 121.223 -0.123 0.000 2.017 275 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 275 L C 2.201 178.939 176.870 -0.220 0.000 1.073 275 L CA 1.316 55.969 54.840 -0.312 0.000 0.745 275 L CB -0.693 41.213 42.059 -0.255 0.000 0.894 275 L HN 0.107 nan 8.230 nan 0.000 0.432 276 V N -1.181 118.580 119.914 -0.256 0.000 2.407 276 V HA -0.063 4.057 4.120 -0.001 0.000 0.245 276 V C 2.315 178.150 176.094 -0.433 0.000 1.041 276 V CA 1.361 63.367 62.300 -0.489 0.000 1.040 276 V CB -0.745 30.326 31.823 -1.255 0.000 0.671 276 V HN 0.453 nan 8.190 nan 0.000 0.455 277 A N -1.185 121.446 122.820 -0.315 0.000 2.220 277 A HA 0.472 4.791 4.320 -0.001 0.000 0.211 277 A C 1.995 179.537 177.584 -0.068 0.000 1.176 277 A CA 1.103 53.020 52.037 -0.201 0.000 0.834 277 A CB 0.145 18.973 19.000 -0.287 0.000 0.868 277 A HN 1.053 nan 8.150 nan 0.000 0.488 278 G N -1.517 107.257 108.800 -0.043 0.000 2.225 278 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.254 278 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.254 278 G C 0.055 174.982 174.900 0.044 0.000 0.988 278 G CA 0.464 45.568 45.100 0.007 0.000 0.625 278 G HN 0.530 nan 8.290 nan 0.000 0.527 279 L N 1.146 122.423 121.223 0.089 0.000 2.393 279 L HA 0.556 4.895 4.340 -0.001 0.000 0.260 279 L C -2.281 174.714 176.870 0.209 0.000 1.002 279 L CA -2.519 52.393 54.840 0.120 0.000 0.818 279 L CB 2.853 44.973 42.059 0.102 0.000 1.369 279 L HN -0.113 nan 8.230 nan 0.000 0.412 280 P HA 0.205 nan 4.420 nan 0.000 0.274 280 P C -2.470 174.666 177.300 -0.273 0.000 1.231 280 P CA -1.541 61.546 63.100 -0.021 0.000 0.790 280 P CB 0.664 32.306 31.700 -0.097 0.000 0.951 281 P HA -0.037 nan 4.420 nan 0.000 0.217 281 P C -0.142 176.569 177.300 -0.983 0.000 1.150 281 P CA 1.459 63.718 63.100 -1.403 0.000 0.832 281 P CB -0.074 30.421 31.700 -2.009 0.000 0.787 282 F N 0.541 120.278 119.950 -0.354 0.000 2.325 282 F HA 0.380 4.906 4.527 -0.001 0.000 0.369 282 F C 0.861 176.554 175.800 -0.179 0.000 1.095 282 F CA -0.687 57.182 58.000 -0.218 0.000 1.082 282 F CB 0.795 39.690 39.000 -0.175 0.000 1.289 282 F HN -0.339 nan 8.300 nan 0.000 0.462 283 R N 2.152 122.648 120.500 -0.006 0.000 2.803 283 R HA 1.000 5.339 4.340 -0.001 0.000 0.276 283 R C -0.952 175.337 176.300 -0.018 0.000 0.978 283 R CA -1.353 54.730 56.100 -0.028 0.000 0.939 283 R CB 2.353 32.630 30.300 -0.038 0.000 1.179 283 R HN 0.632 nan 8.270 nan 0.000 0.472 284 A N 0.097 122.895 122.820 -0.036 0.000 2.515 284 A HA 0.502 4.821 4.320 -0.001 0.000 0.292 284 A C 0.347 177.906 177.584 -0.042 0.000 1.065 284 A CA -0.323 51.694 52.037 -0.034 0.000 0.641 284 A CB 0.610 19.587 19.000 -0.038 0.000 1.306 284 A HN 0.733 nan 8.150 nan 0.000 0.441 285 G N -0.353 108.429 108.800 -0.029 0.000 2.534 285 G HA2 0.276 4.235 3.960 -0.001 0.000 0.217 285 G HA3 0.276 4.235 3.960 -0.001 0.000 0.217 285 G C 0.346 175.225 174.900 -0.035 0.000 1.128 285 G CA 1.379 46.464 45.100 -0.025 0.000 0.784 285 G HN 1.509 nan 8.290 nan 0.000 0.542 286 N N -2.669 116.001 118.700 -0.049 0.000 2.934 286 N HA 0.192 4.931 4.740 -0.001 0.000 0.253 286 N C 0.404 175.827 175.510 -0.144 0.000 1.466 286 N CA -0.412 52.596 53.050 -0.070 0.000 0.858 286 N CB 0.899 39.367 38.487 -0.031 0.000 1.459 286 N HN -0.088 nan 8.380 nan 0.000 0.532 287 E N -0.817 119.259 120.200 -0.207 0.000 2.106 287 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 287 E C 0.970 177.170 176.600 -0.667 0.000 0.984 287 E CA 0.924 57.038 56.400 -0.478 0.000 0.806 287 E CB -0.187 29.263 29.700 -0.417 0.000 0.750 287 E HN 0.606 nan 8.360 nan 0.000 0.458 288 Y N 0.910 120.993 120.300 -0.362 0.000 2.224 288 Y HA -0.152 4.397 4.550 -0.001 0.000 0.289 288 Y C 1.817 177.639 175.900 -0.130 0.000 1.146 288 Y CA 1.454 59.447 58.100 -0.179 0.000 1.182 288 Y CB 0.011 38.437 38.460 -0.058 0.000 0.983 288 Y HN 0.041 nan 8.280 nan 0.000 0.524 289 L N -0.405 120.729 121.223 -0.149 0.000 2.141 289 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 289 L C 2.291 179.044 176.870 -0.195 0.000 1.094 289 L CA 1.073 55.823 54.840 -0.150 0.000 0.763 289 L CB -0.439 41.601 42.059 -0.031 0.000 0.908 289 L HN 0.317 nan 8.230 nan 0.000 0.437 290 I N -0.947 119.474 120.570 -0.249 0.000 2.202 290 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 290 I C 2.349 178.377 176.117 -0.149 0.000 1.091 290 I CA 1.250 62.425 61.300 -0.209 0.000 1.368 290 I CB -0.249 37.575 38.000 -0.294 0.000 1.058 290 I HN 0.100 nan 8.210 nan 0.000 0.410 291 F N 0.918 120.713 119.950 -0.259 0.000 2.171 291 F HA -0.216 4.310 4.527 -0.001 0.000 0.300 291 F C 2.678 178.270 175.800 -0.348 0.000 1.090 291 F CA 1.222 59.039 58.000 -0.305 0.000 1.293 291 F CB -1.202 37.630 39.000 -0.280 0.000 1.013 291 F HN 0.173 nan 8.300 nan 0.000 0.486 292 Q N 0.638 120.297 119.800 -0.235 0.000 2.050 292 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 292 Q C 2.150 178.066 176.000 -0.140 0.000 0.980 292 Q CA 1.791 57.444 55.803 -0.249 0.000 0.840 292 Q CB -0.055 28.484 28.738 -0.333 0.000 0.898 292 Q HN 0.305 nan 8.270 nan 0.000 0.424 293 K N -0.005 120.331 120.400 -0.107 0.000 2.097 293 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 293 K C 2.041 178.572 176.600 -0.116 0.000 1.049 293 K CA 1.301 57.576 56.287 -0.019 0.000 0.933 293 K CB -0.070 32.492 32.500 0.105 0.000 0.717 293 K HN 0.308 nan 8.250 nan 0.000 0.442 294 I N 1.563 121.916 120.570 -0.360 0.000 2.252 294 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 294 I C 2.349 178.276 176.117 -0.318 0.000 1.102 294 I CA 1.074 61.988 61.300 -0.643 0.000 1.385 294 I CB -0.341 37.294 38.000 -0.608 0.000 1.064 294 I HN 0.192 nan 8.210 nan 0.000 0.414 295 I N -0.937 119.497 120.570 -0.227 0.000 2.394 295 I HA -0.199 3.971 4.170 -0.001 0.000 0.251 295 I C 1.918 177.990 176.117 -0.074 0.000 1.136 295 I CA 1.562 62.763 61.300 -0.165 0.000 1.425 295 I CB -0.522 37.387 38.000 -0.152 0.000 1.079 295 I HN 0.098 nan 8.210 nan 0.000 0.425 296 K N 0.958 121.333 120.400 -0.041 0.000 2.459 296 K HA 0.159 4.478 4.320 -0.001 0.000 0.193 296 K C 0.543 177.197 176.600 0.091 0.000 1.030 296 K CA 0.016 56.313 56.287 0.018 0.000 1.026 296 K CB 0.104 32.614 32.500 0.017 0.000 0.809 296 K HN 0.191 nan 8.250 nan 0.000 0.504 297 L N 1.903 123.208 121.223 0.137 0.000 3.597 297 L HA -0.214 4.126 4.340 -0.001 0.000 0.440 297 L C -0.559 176.556 176.870 0.407 0.000 1.277 297 L CA 0.848 55.888 54.840 0.334 0.000 0.852 297 L CB -1.175 41.059 42.059 0.293 0.000 1.708 297 L HN 0.239 nan 8.230 nan 0.000 0.885 298 E N 1.523 121.963 120.200 0.399 0.000 1.993 298 E HA 0.461 4.811 4.350 -0.001 0.000 0.271 298 E C -0.627 176.159 176.600 0.310 0.000 1.008 298 E CA -0.402 56.155 56.400 0.263 0.000 0.814 298 E CB 0.361 30.151 29.700 0.150 0.000 1.098 298 E HN 0.445 nan 8.360 nan 0.000 0.407 299 Y N 1.032 121.269 120.300 -0.103 0.000 2.689 299 Y HA 0.573 5.122 4.550 -0.001 0.000 0.333 299 Y C -1.648 174.042 175.900 -0.350 0.000 1.208 299 Y CA -1.438 56.444 58.100 -0.363 0.000 1.055 299 Y CB 1.239 39.174 38.460 -0.874 0.000 1.304 299 Y HN 0.072 nan 8.280 nan 0.000 0.455 300 D N 0.713 120.766 120.400 -0.579 0.000 2.645 300 D HA 0.395 5.034 4.640 -0.001 0.000 0.228 300 D C -1.639 174.400 176.300 -0.435 0.000 1.148 300 D CA -0.243 53.442 54.000 -0.525 0.000 0.860 300 D CB 2.501 43.170 40.800 -0.219 0.000 1.548 300 D HN 0.392 nan 8.370 nan 0.000 0.460 301 F N 1.007 120.816 119.950 -0.235 0.000 2.399 301 F HA 0.364 4.891 4.527 -0.001 0.000 0.334 301 F C -1.506 174.220 175.800 -0.124 0.000 1.097 301 F CA -1.521 56.346 58.000 -0.221 0.000 1.076 301 F CB 0.547 39.299 39.000 -0.414 0.000 1.162 301 F HN -0.071 nan 8.300 nan 0.000 0.495 302 P HA 0.120 nan 4.420 nan 0.000 0.270 302 P C 0.112 177.465 177.300 0.088 0.000 1.223 302 P CA -0.145 63.009 63.100 0.090 0.000 0.785 302 P CB 0.679 32.426 31.700 0.079 0.000 0.923 303 E N 0.370 120.597 120.200 0.045 0.000 2.204 303 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 303 E C 0.835 177.451 176.600 0.026 0.000 0.989 303 E CA 0.953 57.371 56.400 0.030 0.000 0.824 303 E CB -0.163 29.547 29.700 0.017 0.000 0.756 303 E HN 0.412 nan 8.360 nan 0.000 0.477 304 K N 0.371 120.775 120.400 0.007 0.000 2.504 304 K HA 0.060 4.380 4.320 -0.001 0.000 0.199 304 K C -0.370 176.132 176.600 -0.164 0.000 1.028 304 K CA -0.191 56.068 56.287 -0.047 0.000 1.164 304 K CB 0.015 32.476 32.500 -0.065 0.000 0.877 304 K HN 0.028 nan 8.250 nan 0.000 0.508 305 F N 1.490 121.282 119.950 -0.264 0.000 2.424 305 F HA 0.186 4.713 4.527 -0.001 0.000 0.356 305 F C 0.051 175.660 175.800 -0.318 0.000 1.110 305 F CA -1.034 56.715 58.000 -0.417 0.000 1.161 305 F CB 0.254 39.087 39.000 -0.279 0.000 1.115 305 F HN -0.087 nan 8.300 nan 0.000 0.507 306 F N 7.641 127.509 119.950 -0.137 0.000 2.612 306 F HA 0.031 4.558 4.527 -0.001 0.000 0.389 306 F C -1.379 174.457 175.800 0.060 0.000 1.055 306 F CA -1.256 56.725 58.000 -0.031 0.000 1.232 306 F CB -0.149 38.821 39.000 -0.050 0.000 1.044 306 F HN 0.484 nan 8.300 nan 0.000 0.560 307 P HA -0.183 nan 4.420 nan 0.000 0.214 307 P C 1.150 178.505 177.300 0.092 0.000 1.163 307 P CA 1.713 64.871 63.100 0.096 0.000 0.883 307 P CB 0.134 31.878 31.700 0.074 0.000 0.788 308 K N -0.815 119.680 120.400 0.159 0.000 2.283 308 K HA -0.011 4.308 4.320 -0.001 0.000 0.202 308 K C 1.988 178.683 176.600 0.158 0.000 1.048 308 K CA 1.221 57.630 56.287 0.203 0.000 0.948 308 K CB -0.385 32.275 32.500 0.267 0.000 0.742 308 K HN 0.063 nan 8.250 nan 0.000 0.458 309 A N 1.062 123.887 122.820 0.008 0.000 2.021 309 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 309 A C 1.998 179.574 177.584 -0.014 0.000 1.163 309 A CA 0.570 52.375 52.037 -0.386 0.000 0.676 309 A CB -0.187 18.509 19.000 -0.507 0.000 0.818 309 A HN 0.151 nan 8.150 nan 0.000 0.453 310 R N 0.098 120.631 120.500 0.054 0.000 2.075 310 R HA -0.174 4.165 4.340 -0.001 0.000 0.232 310 R C 1.770 177.894 176.300 -0.293 0.000 1.126 310 R CA 1.916 57.782 56.100 -0.390 0.000 0.963 310 R CB -0.410 29.439 30.300 -0.751 0.000 0.858 310 R HN 0.520 nan 8.270 nan 0.000 0.435 311 D N 0.098 120.433 120.400 -0.107 0.000 2.149 311 D HA -0.197 4.442 4.640 -0.001 0.000 0.198 311 D C 1.933 178.252 176.300 0.031 0.000 0.990 311 D CA 0.943 54.949 54.000 0.010 0.000 0.839 311 D CB 0.033 40.909 40.800 0.127 0.000 0.948 311 D HN 0.226 nan 8.370 nan 0.000 0.460 312 L N -0.148 121.017 121.223 -0.098 0.000 2.056 312 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 312 L C 2.123 178.908 176.870 -0.140 0.000 1.078 312 L CA 1.279 55.891 54.840 -0.380 0.000 0.749 312 L CB -0.509 41.173 42.059 -0.628 0.000 0.901 312 L HN 0.023 nan 8.230 nan 0.000 0.433 313 V N -0.149 119.742 119.914 -0.038 0.000 2.490 313 V HA -0.265 3.855 4.120 -0.001 0.000 0.250 313 V C 2.434 178.600 176.094 0.120 0.000 1.061 313 V CA 1.963 64.313 62.300 0.082 0.000 1.064 313 V CB -0.742 31.257 31.823 0.292 0.000 0.670 313 V HN 0.514 nan 8.190 nan 0.000 0.461 314 E N -0.262 120.025 120.200 0.146 0.000 2.274 314 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 314 E C 1.933 178.594 176.600 0.102 0.000 0.996 314 E CA 0.634 57.135 56.400 0.169 0.000 0.840 314 E CB -0.024 29.759 29.700 0.139 0.000 0.772 314 E HN 0.559 nan 8.360 nan 0.000 0.491 315 K N -0.094 120.341 120.400 0.058 0.000 2.404 315 K HA 0.123 4.442 4.320 -0.001 0.000 0.194 315 K C 1.492 178.121 176.600 0.049 0.000 1.023 315 K CA 0.103 56.425 56.287 0.058 0.000 1.094 315 K CB 0.519 33.052 32.500 0.054 0.000 0.841 315 K HN 0.073 nan 8.250 nan 0.000 0.523 316 L N -0.029 121.209 121.223 0.025 0.000 2.349 316 L HA 0.140 4.479 4.340 -0.001 0.000 0.200 316 L C 0.670 177.529 176.870 -0.019 0.000 1.064 316 L CA 0.141 54.989 54.840 0.013 0.000 0.821 316 L CB 0.186 42.229 42.059 -0.026 0.000 1.027 316 L HN 0.052 nan 8.230 nan 0.000 0.476 317 L N 2.335 123.470 121.223 -0.147 0.000 2.391 317 L HA 0.189 4.528 4.340 -0.001 0.000 0.249 317 L C -0.859 176.075 176.870 0.107 0.000 1.308 317 L CA -0.245 54.380 54.840 -0.357 0.000 1.209 317 L CB -0.211 41.480 42.059 -0.613 0.000 1.401 317 L HN -0.038 nan 8.230 nan 0.000 0.416 318 V N 1.765 121.862 119.914 0.306 0.000 2.555 318 V HA 0.182 4.301 4.120 -0.001 0.000 0.302 318 V C 0.926 177.231 176.094 0.351 0.000 1.038 318 V CA -0.655 61.819 62.300 0.290 0.000 0.887 318 V CB 2.629 34.561 31.823 0.180 0.000 0.991 318 V HN 0.376 nan 8.190 nan 0.000 0.434 319 L N 1.674 123.034 121.223 0.229 0.000 2.027 319 L HA 0.035 4.374 4.340 -0.001 0.000 0.206 319 L C 1.315 178.200 176.870 0.025 0.000 1.074 319 L CA 1.544 56.441 54.840 0.094 0.000 0.745 319 L CB -0.681 41.410 42.059 0.054 0.000 0.898 319 L HN 0.798 nan 8.230 nan 0.000 0.433 320 D N -0.355 120.074 120.400 0.048 0.000 2.346 320 D HA 0.096 4.735 4.640 -0.001 0.000 0.260 320 D C 1.099 177.423 176.300 0.039 0.000 1.252 320 D CA 0.610 54.624 54.000 0.025 0.000 0.895 320 D CB 1.424 42.241 40.800 0.030 0.000 1.097 320 D HN 0.182 nan 8.370 nan 0.000 0.489 321 A N 3.184 126.011 122.820 0.011 0.000 1.972 321 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 321 A C 2.009 179.610 177.584 0.028 0.000 1.169 321 A CA 1.864 53.916 52.037 0.024 0.000 0.635 321 A CB -0.657 18.335 19.000 -0.013 0.000 0.810 321 A HN 0.679 nan 8.150 nan 0.000 0.446 322 T N -3.092 111.471 114.554 0.015 0.000 3.113 322 T HA 0.033 4.382 4.350 -0.001 0.000 0.263 322 T C 1.213 175.927 174.700 0.022 0.000 1.143 322 T CA 1.041 63.148 62.100 0.011 0.000 1.090 322 T CB -0.074 68.797 68.868 0.004 0.000 0.922 322 T HN 0.286 nan 8.240 nan 0.000 0.521 323 K N 0.751 121.173 120.400 0.037 0.000 2.372 323 K HA 0.274 4.593 4.320 -0.001 0.000 0.200 323 K C 0.439 177.074 176.600 0.058 0.000 1.022 323 K CA -0.129 56.186 56.287 0.046 0.000 1.125 323 K CB 0.517 33.048 32.500 0.053 0.000 0.855 323 K HN 0.410 nan 8.250 nan 0.000 0.524 324 R N 1.124 121.661 120.500 0.062 0.000 2.340 324 R HA 0.135 4.475 4.340 -0.001 0.000 0.300 324 R C -0.148 176.172 176.300 0.034 0.000 1.069 324 R CA -0.704 55.437 56.100 0.070 0.000 0.984 324 R CB 0.457 30.817 30.300 0.101 0.000 1.003 324 R HN -0.109 nan 8.270 nan 0.000 0.459 325 L N 2.755 123.999 121.223 0.036 0.000 2.584 325 L HA 0.084 4.423 4.340 -0.001 0.000 0.272 325 L C 1.183 178.027 176.870 -0.044 0.000 1.195 325 L CA 1.835 56.685 54.840 0.017 0.000 0.920 325 L CB 0.427 42.513 42.059 0.046 0.000 1.173 325 L HN 0.957 nan 8.230 nan 0.000 0.489 326 G N 2.173 110.904 108.800 -0.115 0.000 2.218 326 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 326 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 326 G C 0.427 175.132 174.900 -0.324 0.000 0.994 326 G CA -0.030 44.871 45.100 -0.332 0.000 0.637 326 G HN 1.100 nan 8.290 nan 0.000 0.505 327 C N 0.292 119.508 119.300 -0.140 0.000 2.480 327 C HA 0.808 5.267 4.460 -0.001 0.000 0.358 327 C C 1.930 176.883 174.990 -0.062 0.000 1.309 327 C CA 0.242 59.207 59.018 -0.088 0.000 2.465 327 C CB 1.314 29.033 27.740 -0.036 0.000 2.379 327 C HN 0.389 nan 8.230 nan 0.000 0.642 328 E N 0.814 120.992 120.200 -0.037 0.000 2.077 328 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 328 E C 1.792 178.385 176.600 -0.011 0.000 0.989 328 E CA 1.756 58.147 56.400 -0.016 0.000 0.800 328 E CB -0.356 29.338 29.700 -0.010 0.000 0.746 328 E HN 0.809 nan 8.360 nan 0.000 0.452 329 E N 0.036 120.230 120.200 -0.010 0.000 2.338 329 E HA -0.041 4.308 4.350 -0.001 0.000 0.197 329 E C 1.396 177.997 176.600 0.001 0.000 1.007 329 E CA 0.620 57.018 56.400 -0.003 0.000 0.849 329 E CB 0.062 29.761 29.700 -0.002 0.000 0.774 329 E HN 0.119 nan 8.360 nan 0.000 0.506 330 M N 0.218 119.815 119.600 -0.004 0.000 2.475 330 M HA 0.094 4.574 4.480 -0.001 0.000 0.261 330 M C -0.301 175.997 176.300 -0.002 0.000 1.177 330 M CA 0.396 55.697 55.300 0.001 0.000 0.979 330 M CB 0.498 33.099 32.600 0.001 0.000 1.482 330 M HN -0.088 nan 8.290 nan 0.000 0.484 331 E N -0.252 119.946 120.200 -0.004 0.000 3.413 331 E HA -0.140 4.209 4.350 -0.001 0.000 0.300 331 E C 0.702 177.300 176.600 -0.002 0.000 0.891 331 E CA 0.984 57.385 56.400 0.002 0.000 1.050 331 E CB -2.192 27.515 29.700 0.011 0.000 1.534 331 E HN 0.742 nan 8.360 nan 0.000 0.436 332 G N -0.551 108.229 108.800 -0.033 0.000 2.545 332 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.216 332 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.216 332 G C 0.334 175.167 174.900 -0.112 0.000 1.314 332 G CA -0.010 45.060 45.100 -0.049 0.000 0.906 332 G HN 0.078 nan 8.290 nan 0.000 0.563 333 Y N 1.811 122.108 120.300 -0.005 0.000 2.457 333 Y HA 0.167 4.716 4.550 -0.001 0.000 0.292 333 Y C 2.977 178.813 175.900 -0.107 0.000 1.125 333 Y CA 2.006 60.073 58.100 -0.054 0.000 1.254 333 Y CB -0.377 38.033 38.460 -0.084 0.000 1.012 333 Y HN 0.774 nan 8.280 nan 0.000 0.555 334 G N 1.394 110.222 108.800 0.048 0.000 2.586 334 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 334 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 334 G C -0.522 174.379 174.900 0.002 0.000 1.216 334 G CA 1.197 46.294 45.100 -0.005 0.000 0.786 334 G HN 0.275 nan 8.290 nan 0.000 0.583 335 P HA -0.038 nan 4.420 nan 0.000 0.218 335 P C 1.992 179.361 177.300 0.115 0.000 1.149 335 P CA 0.530 63.668 63.100 0.064 0.000 0.817 335 P CB -0.108 31.624 31.700 0.052 0.000 0.785 336 L N 0.099 121.370 121.223 0.079 0.000 2.056 336 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 336 L C 1.793 178.821 176.870 0.263 0.000 1.078 336 L CA 2.047 56.980 54.840 0.154 0.000 0.749 336 L CB -1.058 41.032 42.059 0.052 0.000 0.901 336 L HN -0.206 nan 8.230 nan 0.000 0.433 337 K N -0.564 119.836 120.400 0.001 0.000 2.296 337 K HA 0.127 4.447 4.320 -0.001 0.000 0.200 337 K C 1.878 178.633 176.600 0.258 0.000 1.048 337 K CA 0.798 56.947 56.287 -0.230 0.000 0.966 337 K CB -0.166 31.647 32.500 -1.144 0.000 0.754 337 K HN 0.448 nan 8.250 nan 0.000 0.466 338 A N 0.689 123.642 122.820 0.221 0.000 2.169 338 A HA -0.067 4.252 4.320 -0.001 0.000 0.212 338 A C 0.483 178.262 177.584 0.325 0.000 1.153 338 A CA 0.094 52.281 52.037 0.250 0.000 0.756 338 A CB -0.490 18.593 19.000 0.139 0.000 0.813 338 A HN 0.297 nan 8.150 nan 0.000 0.471 339 H N 0.583 119.860 119.070 0.345 0.000 3.038 339 H HA 0.003 4.559 4.556 -0.001 0.000 0.338 339 H C -1.666 173.815 175.328 0.256 0.000 1.041 339 H CA -0.571 55.646 56.048 0.281 0.000 1.394 339 H CB 0.926 30.864 29.762 0.294 0.000 1.357 339 H HN 0.028 nan 8.280 nan 0.000 0.600 340 P HA -0.171 nan 4.420 nan 0.000 0.221 340 P C 1.245 178.578 177.300 0.055 0.000 1.145 340 P CA 0.956 63.997 63.100 -0.099 0.000 0.795 340 P CB -0.185 31.386 31.700 -0.215 0.000 0.775 341 F N -0.945 119.019 119.950 0.024 0.000 2.365 341 F HA -0.025 4.501 4.527 -0.001 0.000 0.300 341 F C 1.164 176.875 175.800 -0.148 0.000 1.090 341 F CA 1.032 58.979 58.000 -0.088 0.000 1.408 341 F CB -0.370 38.508 39.000 -0.202 0.000 1.060 341 F HN -0.208 nan 8.300 nan 0.000 0.534 342 F N 0.273 120.320 119.950 0.161 0.000 2.641 342 F HA 0.205 4.731 4.527 -0.002 0.000 0.302 342 F C 1.876 177.692 175.800 0.026 0.000 1.098 342 F CA -0.323 57.705 58.000 0.046 0.000 1.318 342 F CB -1.076 38.171 39.000 0.411 0.000 1.035 342 F HN -0.004 nan 8.300 nan 0.000 0.551 343 E N 0.938 121.216 120.200 0.131 0.000 2.136 343 E HA -0.280 4.069 4.350 -0.001 0.000 0.208 343 E C 1.870 178.508 176.600 0.063 0.000 1.035 343 E CA 2.191 58.648 56.400 0.095 0.000 0.838 343 E CB 0.007 29.722 29.700 0.025 0.000 0.748 343 E HN 0.314 nan 8.360 nan 0.000 0.459 344 S N -0.810 114.885 115.700 -0.009 0.000 2.597 344 S HA 0.192 4.661 4.470 -0.001 0.000 0.224 344 S C 0.155 174.709 174.600 -0.077 0.000 0.955 344 S CA -0.622 57.556 58.200 -0.037 0.000 0.933 344 S CB 0.661 63.822 63.200 -0.065 0.000 0.788 344 S HN 0.002 nan 8.310 nan 0.000 0.488 345 V N 2.431 122.272 119.914 -0.121 0.000 2.546 345 V HA 0.314 4.433 4.120 -0.001 0.000 0.284 345 V C 0.352 176.269 176.094 -0.295 0.000 1.050 345 V CA -0.226 61.875 62.300 -0.332 0.000 0.981 345 V CB 1.295 32.660 31.823 -0.763 0.000 0.990 345 V HN 0.373 nan 8.190 nan 0.000 0.474 346 T N 5.167 119.584 114.554 -0.227 0.000 2.738 346 T HA 0.173 4.523 4.350 -0.001 0.000 0.298 346 T C 0.368 175.003 174.700 -0.109 0.000 0.962 346 T CA 0.033 62.079 62.100 -0.090 0.000 0.972 346 T CB 0.287 69.143 68.868 -0.020 0.000 0.928 346 T HN 0.732 nan 8.240 nan 0.000 0.474 347 W N 1.606 122.905 121.300 -0.001 0.000 2.905 347 W HA 0.121 4.780 4.660 -0.001 0.000 0.251 347 W C 1.737 178.263 176.519 0.012 0.000 1.305 347 W CA -0.107 57.231 57.345 -0.013 0.000 1.465 347 W CB 0.168 29.613 29.460 -0.024 0.000 1.122 347 W HN 0.651 nan 8.180 nan 0.000 0.659 348 E N 0.086 120.408 120.200 0.202 0.000 2.385 348 E HA -0.065 4.284 4.350 -0.001 0.000 0.194 348 E C 0.913 177.565 176.600 0.087 0.000 1.013 348 E CA 0.717 57.200 56.400 0.138 0.000 0.866 348 E CB -0.149 29.613 29.700 0.102 0.000 0.832 348 E HN 0.192 nan 8.360 nan 0.000 0.500 349 N N -0.457 118.284 118.700 0.068 0.000 2.545 349 N HA 0.050 4.789 4.740 -0.001 0.000 0.283 349 N C 0.473 176.000 175.510 0.029 0.000 1.596 349 N CA -0.055 53.009 53.050 0.024 0.000 0.862 349 N CB -0.692 37.783 38.487 -0.020 0.000 1.422 349 N HN 0.034 nan 8.380 nan 0.000 0.489 350 L N 0.607 121.891 121.223 0.101 0.000 2.081 350 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 350 L C 2.474 179.473 176.870 0.215 0.000 1.080 350 L CA 1.684 56.606 54.840 0.136 0.000 0.754 350 L CB -0.461 41.670 42.059 0.121 0.000 0.893 350 L HN 0.492 nan 8.230 nan 0.000 0.433 351 H N -1.157 117.909 119.070 -0.006 0.000 2.551 351 H HA 0.002 4.557 4.556 -0.001 0.000 0.266 351 H C 1.428 176.562 175.328 -0.323 0.000 0.977 351 H CA 0.323 56.169 56.048 -0.336 0.000 1.163 351 H CB 0.183 29.700 29.762 -0.407 0.000 1.381 351 H HN 0.425 nan 8.280 nan 0.000 0.581 352 Q N 0.921 120.437 119.800 -0.473 0.000 2.398 352 Q HA 0.097 4.436 4.340 -0.001 0.000 0.204 352 Q C 0.386 176.347 176.000 -0.065 0.000 0.932 352 Q CA 0.240 55.836 55.803 -0.345 0.000 0.916 352 Q CB 0.527 29.089 28.738 -0.294 0.000 1.024 352 Q HN 0.675 nan 8.270 nan 0.000 0.504 353 Q N 0.625 120.470 119.800 0.075 0.000 2.312 353 Q HA 0.202 4.542 4.340 -0.001 0.000 0.236 353 Q C -0.459 175.639 176.000 0.164 0.000 0.965 353 Q CA 0.099 55.980 55.803 0.129 0.000 0.894 353 Q CB 0.770 29.624 28.738 0.194 0.000 1.225 353 Q HN -0.097 nan 8.270 nan 0.000 0.478 354 T N 3.563 118.113 114.554 -0.007 0.000 2.749 354 T HA 0.272 4.621 4.350 -0.001 0.000 0.295 354 T C -2.239 172.232 174.700 -0.381 0.000 0.936 354 T CA -1.255 60.771 62.100 -0.124 0.000 1.060 354 T CB 0.478 69.274 68.868 -0.120 0.000 0.904 354 T HN 0.328 nan 8.240 nan 0.000 0.500 355 P HA 0.233 nan 4.420 nan 0.000 0.271 355 P C -2.314 174.584 177.300 -0.670 0.000 1.218 355 P CA -1.350 61.101 63.100 -1.081 0.000 0.780 355 P CB -0.279 30.927 31.700 -0.822 0.000 0.901 356 P HA 0.136 nan 4.420 nan 0.000 0.269 356 P C -0.571 176.581 177.300 -0.246 0.000 1.209 356 P CA -0.109 62.773 63.100 -0.364 0.000 0.776 356 P CB 0.602 32.120 31.700 -0.305 0.000 0.876 357 K N 1.712 122.001 120.400 -0.184 0.000 2.326 357 K HA 0.255 4.574 4.320 -0.001 0.000 0.275 357 K C 0.099 176.602 176.600 -0.162 0.000 1.018 357 K CA -0.031 56.167 56.287 -0.149 0.000 0.962 357 K CB -0.046 32.385 32.500 -0.114 0.000 0.953 357 K HN 0.397 nan 8.250 nan 0.000 0.475 358 L N 3.126 124.241 121.223 -0.180 0.000 2.281 358 L HA 0.336 4.675 4.340 -0.001 0.000 0.285 358 L C -0.098 176.669 176.870 -0.172 0.000 1.074 358 L CA 0.008 54.685 54.840 -0.271 0.000 0.817 358 L CB 0.793 42.654 42.059 -0.331 0.000 1.168 358 L HN 0.738 nan 8.230 nan 0.000 0.434 359 T N 0.000 114.449 114.554 -0.175 0.000 3.816 359 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 359 T CA 0.000 62.046 62.100 -0.091 0.000 1.349 359 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658