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 3e1a_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.272 176.300 -0.047 0.000 1.140 8 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 8 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 9 L N -2.642 118.528 121.223 -0.088 0.000 2.720 9 L HA 0.598 4.938 4.340 0.000 0.000 0.261 9 L C 0.236 176.995 176.870 -0.186 0.000 1.046 9 L CA -0.953 53.814 54.840 -0.121 0.000 0.886 9 L CB 1.786 43.763 42.059 -0.136 0.000 1.493 9 L HN 0.070 nan 8.230 nan 0.000 0.407 10 K N 0.916 121.198 120.400 -0.197 0.000 2.057 10 K HA -0.008 4.312 4.320 0.000 0.000 0.206 10 K C 1.580 177.938 176.600 -0.404 0.000 1.050 10 K CA 2.003 58.155 56.287 -0.225 0.000 0.935 10 K CB -0.133 32.282 32.500 -0.143 0.000 0.715 10 K HN 0.826 nan 8.250 nan 0.000 0.439 11 A N 0.698 123.131 122.820 -0.645 0.000 2.172 11 A HA -0.006 4.314 4.320 0.000 0.000 0.216 11 A C 2.031 178.997 177.584 -1.030 0.000 1.154 11 A CA 1.287 52.642 52.037 -1.135 0.000 0.701 11 A CB -0.732 16.921 19.000 -2.244 0.000 0.789 11 A HN 0.539 nan 8.150 nan 0.000 0.465 12 G N -1.042 107.378 108.800 -0.634 0.000 2.708 12 G HA2 0.113 4.073 3.960 0.000 0.000 0.210 12 G HA3 0.113 4.073 3.960 0.000 0.000 0.210 12 G C 0.957 175.470 174.900 -0.646 0.000 1.141 12 G CA 0.864 45.670 45.100 -0.490 0.000 0.788 12 G HN 0.312 nan 8.290 nan 0.000 0.531 13 V N 1.031 120.565 119.914 -0.633 0.000 3.608 13 V HA 0.047 4.167 4.120 0.000 0.000 0.269 13 V C 0.794 176.555 176.094 -0.556 0.000 1.245 13 V CA 0.559 62.505 62.300 -0.589 0.000 1.138 13 V CB -0.613 31.069 31.823 -0.236 0.000 0.841 13 V HN 0.676 nan 8.190 nan 0.000 0.451 14 H N -2.360 116.422 119.070 -0.480 0.000 2.556 14 H HA 0.373 4.929 4.556 0.000 0.000 0.240 14 H C 0.526 175.750 175.328 -0.173 0.000 1.543 14 H CA -2.060 53.865 56.048 -0.205 0.000 1.287 14 H CB -0.940 28.768 29.762 -0.090 0.000 1.529 14 H HN 0.140 nan 8.280 nan 0.000 0.553 15 F N 2.280 122.330 119.950 0.166 0.000 2.307 15 F HA 0.122 4.649 4.527 0.000 0.000 0.301 15 F C 1.717 177.590 175.800 0.123 0.000 1.076 15 F CA 1.302 59.384 58.000 0.137 0.000 1.383 15 F CB -0.137 38.925 39.000 0.103 0.000 1.055 15 F HN 0.918 nan 8.300 nan 0.000 0.526 16 G N -1.403 107.560 108.800 0.271 0.000 2.576 16 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 16 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 16 G C -0.256 174.811 174.900 0.277 0.000 1.242 16 G CA -0.211 45.002 45.100 0.189 0.000 0.819 16 G HN 0.393 nan 8.290 nan 0.000 0.655 17 H N -0.099 119.038 119.070 0.112 0.000 3.580 17 H HA 0.142 4.698 4.556 0.000 0.000 0.245 17 H C 0.374 175.795 175.328 0.155 0.000 1.015 17 H CA 0.023 56.142 56.048 0.119 0.000 1.113 17 H CB 0.589 30.405 29.762 0.089 0.000 1.469 17 H HN 0.353 nan 8.280 nan 0.000 0.554 18 Q N 2.602 122.470 119.800 0.115 0.000 2.844 18 Q HA 0.111 4.451 4.340 0.000 0.000 0.235 18 Q C -0.442 175.727 176.000 0.282 0.000 1.336 18 Q CA 0.009 55.883 55.803 0.119 0.000 1.026 18 Q CB 0.124 28.933 28.738 0.118 0.000 1.513 18 Q HN 0.257 nan 8.270 nan 0.000 0.577 19 T N 3.963 118.592 114.554 0.125 0.000 2.656 19 T HA -0.108 4.242 4.350 0.000 0.000 0.263 19 T C 0.954 175.568 174.700 -0.144 0.000 1.017 19 T CA 0.279 62.320 62.100 -0.098 0.000 1.216 19 T CB 0.094 68.858 68.868 -0.172 0.000 0.989 19 T HN 0.563 nan 8.240 nan 0.000 0.507 20 R N 1.497 121.982 120.500 -0.024 0.000 4.037 20 R HA -0.209 4.131 4.340 0.000 0.000 0.418 20 R C 0.671 177.036 176.300 0.107 0.000 0.701 20 R CA 1.793 57.886 56.100 -0.011 0.000 1.660 20 R CB -2.022 28.130 30.300 -0.247 0.000 2.238 20 R HN 0.757 nan 8.270 nan 0.000 0.429 21 Y N 0.202 120.624 120.300 0.203 0.000 2.663 21 Y HA -0.036 4.514 4.550 0.000 0.000 0.342 21 Y C 1.089 177.130 175.900 0.234 0.000 1.224 21 Y CA -0.259 57.939 58.100 0.165 0.000 1.268 21 Y CB -0.404 38.117 38.460 0.100 0.000 1.070 21 Y HN 0.149 nan 8.280 nan 0.000 0.491 22 W N 2.987 124.396 121.300 0.182 0.000 2.613 22 W HA -0.041 4.619 4.660 0.000 0.000 0.342 22 W C 0.061 176.620 176.519 0.067 0.000 1.416 22 W CA -0.597 56.804 57.345 0.094 0.000 1.335 22 W CB -0.520 28.971 29.460 0.053 0.000 1.396 22 W HN 0.109 nan 8.180 nan 0.000 0.572 23 N N 7.425 126.353 118.700 0.380 0.000 2.442 23 N HA 0.137 4.877 4.740 0.000 0.000 0.265 23 N C -1.421 174.132 175.510 0.071 0.000 1.138 23 N CA -1.388 51.766 53.050 0.174 0.000 0.956 23 N CB 1.271 39.847 38.487 0.150 0.000 1.067 23 N HN 0.092 nan 8.380 nan 0.000 0.474 24 P HA -0.249 nan 4.420 nan 0.000 0.218 24 P C 0.639 177.898 177.300 -0.068 0.000 1.152 24 P CA 1.676 64.711 63.100 -0.108 0.000 0.857 24 P CB 0.234 31.887 31.700 -0.078 0.000 0.787 25 K N -1.610 118.789 120.400 -0.001 0.000 2.097 25 K HA -0.101 4.219 4.320 0.000 0.000 0.206 25 K C 1.549 178.198 176.600 0.082 0.000 1.049 25 K CA 1.148 57.452 56.287 0.029 0.000 0.933 25 K CB -0.382 32.142 32.500 0.040 0.000 0.717 25 K HN 0.097 nan 8.250 nan 0.000 0.442 26 M N 1.374 121.070 119.600 0.161 0.000 2.652 26 M HA 0.032 4.512 4.480 0.000 0.000 0.226 26 M C 1.051 177.617 176.300 0.444 0.000 1.244 26 M CA 0.512 55.989 55.300 0.295 0.000 0.986 26 M CB -0.250 32.539 32.600 0.315 0.000 1.666 26 M HN -0.119 nan 8.290 nan 0.000 0.460 27 K N 0.738 121.279 120.400 0.235 0.000 2.074 27 K HA -0.095 4.225 4.320 0.000 0.000 0.209 27 K C -1.112 175.577 176.600 0.148 0.000 1.048 27 K CA 1.584 57.990 56.287 0.198 0.000 0.926 27 K CB -0.773 31.714 32.500 -0.022 0.000 0.713 27 K HN 0.281 nan 8.250 nan 0.000 0.444 28 P HA -0.065 nan 4.420 nan 0.000 0.239 28 P C -0.354 176.475 177.300 -0.786 0.000 1.184 28 P CA 0.924 63.787 63.100 -0.395 0.000 0.760 28 P CB 0.210 31.596 31.700 -0.523 0.000 0.884 29 F N -1.422 118.551 119.950 0.039 0.000 2.791 29 F HA 0.245 4.772 4.527 0.000 0.000 0.316 29 F C 0.277 176.030 175.800 -0.079 0.000 1.134 29 F CA -0.421 57.558 58.000 -0.036 0.000 1.222 29 F CB 0.609 39.584 39.000 -0.042 0.000 1.034 29 F HN -0.253 nan 8.300 nan 0.000 0.516 30 I N 0.256 120.853 120.570 0.045 0.000 2.382 30 I HA 0.149 4.320 4.170 0.000 0.000 0.286 30 I C 0.872 177.046 176.117 0.096 0.000 1.002 30 I CA -0.665 60.642 61.300 0.011 0.000 1.135 30 I CB 0.752 38.712 38.000 -0.066 0.000 1.288 30 I HN 0.148 nan 8.210 nan 0.000 0.448 31 F N 3.949 123.925 119.950 0.043 0.000 2.333 31 F HA 0.053 4.580 4.527 0.000 0.000 0.300 31 F C 1.565 177.407 175.800 0.071 0.000 1.083 31 F CA 1.087 59.123 58.000 0.059 0.000 1.395 31 F CB 0.545 39.582 39.000 0.063 0.000 1.056 31 F HN 0.750 nan 8.300 nan 0.000 0.529 32 G N -0.416 108.544 108.800 0.267 0.000 2.250 32 G HA2 0.327 4.287 3.960 0.000 0.000 0.252 32 G HA3 0.327 4.287 3.960 0.000 0.000 0.252 32 G C -1.792 173.213 174.900 0.175 0.000 1.325 32 G CA -0.512 44.719 45.100 0.218 0.000 1.091 32 G HN 0.468 nan 8.290 nan 0.000 0.476 33 A N -0.847 122.063 122.820 0.151 0.000 2.532 33 A HA 0.956 5.276 4.320 0.000 0.000 0.290 33 A C -0.242 177.383 177.584 0.068 0.000 1.143 33 A CA -0.137 51.972 52.037 0.121 0.000 0.728 33 A CB 2.092 21.186 19.000 0.156 0.000 1.317 33 A HN 1.276 nan 8.150 nan 0.000 0.414 34 R N 1.245 121.770 120.500 0.042 0.000 2.837 34 R HA 0.214 4.554 4.340 0.000 0.000 0.245 34 R C -1.272 175.025 176.300 -0.004 0.000 1.712 34 R CA -0.153 55.954 56.100 0.012 0.000 1.539 34 R CB -0.557 29.744 30.300 0.002 0.000 1.490 34 R HN 0.963 nan 8.270 nan 0.000 0.667 35 N N 2.628 121.328 118.700 0.001 0.000 2.525 35 N HA -0.208 4.532 4.740 0.000 0.000 0.283 35 N C -0.132 175.363 175.510 -0.024 0.000 1.259 35 N CA 1.093 54.137 53.050 -0.009 0.000 0.689 35 N CB -0.461 38.017 38.487 -0.016 0.000 0.899 35 N HN 0.688 nan 8.380 nan 0.000 0.541 36 K N -3.009 117.381 120.400 -0.016 0.000 3.507 36 K HA -0.304 4.016 4.320 0.000 0.000 0.306 36 K C -0.227 176.307 176.600 -0.111 0.000 1.228 36 K CA 1.683 57.946 56.287 -0.039 0.000 1.016 36 K CB -0.935 31.534 32.500 -0.051 0.000 1.305 36 K HN 0.385 nan 8.250 nan 0.000 0.417 37 V N 3.085 122.934 119.914 -0.107 0.000 2.479 37 V HA 0.041 4.161 4.120 0.000 0.000 0.281 37 V C 0.392 176.455 176.094 -0.052 0.000 1.031 37 V CA -0.116 62.097 62.300 -0.145 0.000 1.038 37 V CB 0.166 31.941 31.823 -0.080 0.000 0.981 37 V HN 0.230 nan 8.190 nan 0.000 0.478 38 H N 4.247 123.294 119.070 -0.038 0.000 2.567 38 H HA 0.832 5.388 4.556 0.000 0.000 0.345 38 H C -0.814 174.478 175.328 -0.059 0.000 1.169 38 H CA -2.025 53.977 56.048 -0.077 0.000 1.227 38 H CB 1.162 30.798 29.762 -0.209 0.000 1.607 38 H HN 0.454 nan 8.280 nan 0.000 0.534 39 I N 1.899 122.549 120.570 0.134 0.000 2.569 39 I HA 0.264 4.434 4.170 0.000 0.000 0.290 39 I C -0.291 175.894 176.117 0.113 0.000 1.088 39 I CA -0.923 60.482 61.300 0.174 0.000 1.047 39 I CB 2.199 40.349 38.000 0.251 0.000 1.237 39 I HN 0.460 nan 8.210 nan 0.000 0.421 40 I N 4.465 125.095 120.570 0.100 0.000 2.556 40 I HA 0.005 4.175 4.170 0.000 0.000 0.284 40 I C 0.777 176.926 176.117 0.054 0.000 1.114 40 I CA -0.025 61.303 61.300 0.048 0.000 1.418 40 I CB 0.373 38.392 38.000 0.031 0.000 1.394 40 I HN 0.576 nan 8.210 nan 0.000 0.552 41 N N 7.546 126.152 118.700 -0.158 0.000 2.410 41 N HA 0.007 4.747 4.740 0.000 0.000 0.281 41 N C 0.665 175.946 175.510 -0.381 0.000 1.241 41 N CA 0.257 52.875 53.050 -0.721 0.000 0.998 41 N CB 0.375 38.450 38.487 -0.688 0.000 1.376 41 N HN 0.542 nan 8.380 nan 0.000 0.490 42 L N 1.682 122.805 121.223 -0.168 0.000 2.622 42 L HA -0.018 4.322 4.340 0.000 0.000 0.233 42 L C 1.396 178.272 176.870 0.010 0.000 1.156 42 L CA 0.680 55.529 54.840 0.016 0.000 0.866 42 L CB -0.075 42.057 42.059 0.122 0.000 0.980 42 L HN 0.519 nan 8.230 nan 0.000 0.448 43 E N -0.155 120.012 120.200 -0.056 0.000 2.290 43 E HA -0.060 4.290 4.350 0.000 0.000 0.199 43 E C 1.829 178.420 176.600 -0.015 0.000 0.912 43 E CA -0.057 56.350 56.400 0.012 0.000 0.924 43 E CB 0.306 30.064 29.700 0.096 0.000 0.901 43 E HN 0.243 nan 8.360 nan 0.000 0.487 44 K N 0.940 121.285 120.400 -0.091 0.000 2.211 44 K HA -0.090 4.230 4.320 0.000 0.000 0.203 44 K C 2.102 178.769 176.600 0.111 0.000 1.050 44 K CA 1.229 57.515 56.287 -0.001 0.000 0.945 44 K CB 0.036 32.502 32.500 -0.057 0.000 0.732 44 K HN -0.037 nan 8.250 nan 0.000 0.451 45 T N 0.202 114.816 114.554 0.101 0.000 2.951 45 T HA -0.047 4.303 4.350 0.000 0.000 0.268 45 T C 1.672 176.519 174.700 0.244 0.000 1.073 45 T CA 0.908 63.104 62.100 0.159 0.000 1.134 45 T CB -0.040 68.935 68.868 0.179 0.000 0.884 45 T HN 0.037 nan 8.240 nan 0.000 0.479 46 V N 2.756 122.786 119.914 0.193 0.000 2.233 46 V HA -0.208 3.912 4.120 0.000 0.000 0.252 46 V C -0.100 176.138 176.094 0.240 0.000 1.063 46 V CA 2.301 64.738 62.300 0.228 0.000 1.032 46 V CB -2.005 29.884 31.823 0.109 0.000 0.645 46 V HN 0.430 nan 8.190 nan 0.000 0.446 47 P HA -0.222 nan 4.420 nan 0.000 0.219 47 P C 1.813 179.156 177.300 0.072 0.000 1.153 47 P CA 1.797 64.960 63.100 0.104 0.000 0.865 47 P CB -0.235 31.517 31.700 0.086 0.000 0.788 48 M N -2.657 116.935 119.600 -0.013 0.000 2.213 48 M HA -0.073 4.407 4.480 0.000 0.000 0.263 48 M C 1.698 177.700 176.300 -0.497 0.000 1.062 48 M CA 1.443 56.600 55.300 -0.239 0.000 1.105 48 M CB -1.830 30.509 32.600 -0.435 0.000 1.385 48 M HN -0.031 nan 8.290 nan 0.000 0.417 49 F N 0.874 120.817 119.950 -0.011 0.000 2.816 49 F HA -0.051 4.476 4.527 0.000 0.000 0.302 49 F C 1.747 177.576 175.800 0.048 0.000 1.178 49 F CA 0.678 58.681 58.000 0.005 0.000 1.421 49 F CB -1.117 37.856 39.000 -0.045 0.000 1.114 49 F HN 0.435 nan 8.300 nan 0.000 0.573 50 N N -0.649 118.111 118.700 0.099 0.000 2.612 50 N HA -0.041 4.699 4.740 0.000 0.000 0.224 50 N C 1.326 176.880 175.510 0.074 0.000 1.051 50 N CA 0.306 53.405 53.050 0.083 0.000 0.889 50 N CB -0.541 37.997 38.487 0.086 0.000 1.449 50 N HN 0.096 nan 8.380 nan 0.000 0.442 51 E N 0.483 120.749 120.200 0.110 0.000 2.118 51 E HA -0.165 4.185 4.350 0.000 0.000 0.195 51 E C 1.884 178.606 176.600 0.202 0.000 0.992 51 E CA 1.371 57.892 56.400 0.202 0.000 0.804 51 E CB -0.188 29.686 29.700 0.292 0.000 0.741 51 E HN 0.574 nan 8.360 nan 0.000 0.458 52 A N 1.233 124.102 122.820 0.082 0.000 1.855 52 A HA -0.164 4.156 4.320 0.000 0.000 0.215 52 A C 2.097 179.551 177.584 -0.216 0.000 1.191 52 A CA 0.973 52.850 52.037 -0.267 0.000 0.613 52 A CB -0.450 18.508 19.000 -0.070 0.000 0.829 52 A HN 0.093 nan 8.150 nan 0.000 0.442 53 L N -0.210 120.965 121.223 -0.080 0.000 2.013 53 L HA -0.222 4.118 4.340 0.000 0.000 0.212 53 L C 2.999 179.822 176.870 -0.078 0.000 1.073 53 L CA 2.203 56.992 54.840 -0.086 0.000 0.753 53 L CB -2.046 40.013 42.059 -0.000 0.000 0.890 53 L HN 0.450 nan 8.230 nan 0.000 0.432 54 A N -0.702 122.108 122.820 -0.017 0.000 2.024 54 A HA -0.182 4.138 4.320 0.000 0.000 0.220 54 A C 2.173 179.768 177.584 0.018 0.000 1.164 54 A CA 1.510 53.556 52.037 0.014 0.000 0.643 54 A CB -0.255 18.778 19.000 0.055 0.000 0.806 54 A HN 0.464 nan 8.150 nan 0.000 0.451 55 E N -0.526 119.681 120.200 0.011 0.000 2.276 55 E HA 0.082 4.432 4.350 0.000 0.000 0.193 55 E C 1.987 178.585 176.600 -0.005 0.000 0.983 55 E CA 0.270 56.713 56.400 0.072 0.000 0.861 55 E CB -0.294 29.517 29.700 0.184 0.000 0.817 55 E HN 0.653 nan 8.360 nan 0.000 0.485 56 L N 1.673 122.749 121.223 -0.244 0.000 2.046 56 L HA -0.156 4.184 4.340 0.000 0.000 0.208 56 L C 2.447 179.222 176.870 -0.158 0.000 1.077 56 L CA 1.025 55.653 54.840 -0.354 0.000 0.747 56 L CB -0.521 41.202 42.059 -0.560 0.000 0.896 56 L HN 0.156 nan 8.230 nan 0.000 0.432 57 N N 0.436 119.071 118.700 -0.108 0.000 2.137 57 N HA -0.225 4.515 4.740 0.000 0.000 0.190 57 N C 1.773 177.268 175.510 -0.025 0.000 1.017 57 N CA 1.455 54.470 53.050 -0.057 0.000 0.859 57 N CB 0.133 38.598 38.487 -0.037 0.000 1.002 57 N HN 0.400 nan 8.380 nan 0.000 0.428 58 K N 0.896 121.293 120.400 -0.005 0.000 2.007 58 K HA -0.049 4.271 4.320 0.000 0.000 0.206 58 K C 2.225 178.839 176.600 0.023 0.000 1.047 58 K CA 1.200 57.498 56.287 0.020 0.000 0.937 58 K CB -0.222 32.304 32.500 0.044 0.000 0.718 58 K HN 0.340 nan 8.250 nan 0.000 0.438 59 I N -0.960 119.627 120.570 0.029 0.000 2.454 59 I HA -0.151 4.019 4.170 0.000 0.000 0.254 59 I C 2.204 178.332 176.117 0.018 0.000 1.156 59 I CA 1.448 62.768 61.300 0.033 0.000 1.433 59 I CB -0.950 37.084 38.000 0.057 0.000 1.082 59 I HN -0.057 nan 8.210 nan 0.000 0.432 60 A N 1.860 124.677 122.820 -0.005 0.000 1.892 60 A HA -0.188 4.132 4.320 0.000 0.000 0.218 60 A C 2.527 180.110 177.584 -0.002 0.000 1.188 60 A CA 2.582 54.613 52.037 -0.010 0.000 0.631 60 A CB -1.022 17.958 19.000 -0.034 0.000 0.822 60 A HN 0.574 nan 8.150 nan 0.000 0.447 61 S N -0.987 114.714 115.700 0.001 0.000 2.368 61 S HA -0.119 4.351 4.470 0.000 0.000 0.224 61 S C 2.044 176.651 174.600 0.011 0.000 1.029 61 S CA 1.512 59.715 58.200 0.004 0.000 0.988 61 S CB -0.281 62.923 63.200 0.006 0.000 0.838 61 S HN 0.558 nan 8.310 nan 0.000 0.462 62 R N 1.425 121.934 120.500 0.016 0.000 2.316 62 R HA 0.111 4.451 4.340 0.000 0.000 0.202 62 R C 0.386 176.699 176.300 0.022 0.000 1.029 62 R CA 0.584 56.695 56.100 0.020 0.000 1.018 62 R CB -0.423 29.892 30.300 0.024 0.000 0.888 62 R HN 0.240 nan 8.270 nan 0.000 0.471 63 K N -1.424 118.989 120.400 0.023 0.000 3.209 63 K HA -0.164 4.156 4.320 0.000 0.000 0.289 63 K C 0.400 177.027 176.600 0.046 0.000 1.191 63 K CA 0.478 56.783 56.287 0.031 0.000 0.851 63 K CB -1.854 30.662 32.500 0.026 0.000 1.242 63 K HN 0.511 nan 8.250 nan 0.000 0.480 64 G N 1.027 109.853 108.800 0.043 0.000 2.744 64 G HA2 0.040 4.000 3.960 0.000 0.000 0.257 64 G HA3 0.040 4.000 3.960 0.000 0.000 0.257 64 G C -0.256 174.704 174.900 0.099 0.000 1.244 64 G CA -0.382 44.749 45.100 0.051 0.000 0.916 64 G HN 0.168 nan 8.290 nan 0.000 0.564 65 K N 0.368 120.831 120.400 0.104 0.000 2.357 65 K HA 0.250 4.570 4.320 0.000 0.000 0.251 65 K C -0.736 175.982 176.600 0.196 0.000 1.069 65 K CA -0.407 56.005 56.287 0.208 0.000 0.994 65 K CB 1.068 33.556 32.500 -0.020 0.000 1.411 65 K HN 0.218 nan 8.250 nan 0.000 0.450 66 I N 3.552 124.252 120.570 0.216 0.000 2.471 66 I HA -0.049 4.121 4.170 0.000 0.000 0.294 66 I C 0.168 176.470 176.117 0.308 0.000 1.123 66 I CA -0.285 61.104 61.300 0.149 0.000 1.336 66 I CB -0.256 37.720 38.000 -0.040 0.000 1.430 66 I HN 0.351 nan 8.210 nan 0.000 0.533 67 L N 8.530 129.899 121.223 0.244 0.000 2.600 67 L HA 0.263 4.603 4.340 0.000 0.000 0.278 67 L C -0.369 176.708 176.870 0.344 0.000 1.139 67 L CA 0.631 55.647 54.840 0.294 0.000 0.933 67 L CB -0.794 41.328 42.059 0.106 0.000 1.266 67 L HN 0.238 nan 8.230 nan 0.000 0.471 68 F N 4.559 124.667 119.950 0.264 0.000 2.410 68 F HA 0.469 4.996 4.527 0.000 0.000 0.334 68 F C 0.583 176.611 175.800 0.380 0.000 1.134 68 F CA -0.138 58.058 58.000 0.327 0.000 1.227 68 F CB 0.985 40.114 39.000 0.216 0.000 1.194 68 F HN 0.389 nan 8.300 nan 0.000 0.571 69 V N -0.530 119.729 119.914 0.576 0.000 2.925 69 V HA 0.939 5.059 4.120 0.000 0.000 0.311 69 V C -0.409 175.934 176.094 0.414 0.000 1.104 69 V CA -0.614 61.982 62.300 0.494 0.000 0.954 69 V CB 1.522 33.636 31.823 0.484 0.000 1.022 69 V HN 0.916 nan 8.190 nan 0.000 0.427 70 G N 0.946 109.975 108.800 0.382 0.000 4.876 70 G HA2 0.306 4.266 3.960 0.000 0.000 0.219 70 G HA3 0.306 4.266 3.960 0.000 0.000 0.219 70 G C 0.254 175.305 174.900 0.252 0.000 0.877 70 G CA 0.527 45.802 45.100 0.292 0.000 0.718 70 G HN 0.804 nan 8.290 nan 0.000 0.518 71 T N 0.539 115.233 114.554 0.233 0.000 2.867 71 T HA -0.064 4.286 4.350 0.000 0.000 0.268 71 T C 1.545 176.316 174.700 0.118 0.000 1.057 71 T CA 0.872 63.086 62.100 0.190 0.000 1.136 71 T CB -0.106 68.873 68.868 0.185 0.000 0.874 71 T HN 0.610 nan 8.240 nan 0.000 0.466 72 K N 3.049 123.507 120.400 0.096 0.000 2.366 72 K HA 0.023 4.343 4.320 0.000 0.000 0.279 72 K C 0.996 177.608 176.600 0.020 0.000 1.098 72 K CA -0.186 56.110 56.287 0.014 0.000 1.087 72 K CB 0.453 32.950 32.500 -0.006 0.000 0.901 72 K HN -0.039 nan 8.250 nan 0.000 0.463 73 R N 2.898 123.393 120.500 -0.007 0.000 2.133 73 R HA -0.250 4.090 4.340 0.000 0.000 0.245 73 R C 2.051 178.365 176.300 0.022 0.000 1.137 73 R CA 2.176 58.283 56.100 0.012 0.000 0.947 73 R CB -1.249 29.044 30.300 -0.010 0.000 0.865 73 R HN 0.882 nan 8.270 nan 0.000 0.437 74 A N 0.889 123.715 122.820 0.010 0.000 1.835 74 A HA -0.064 4.256 4.320 0.000 0.000 0.215 74 A C 2.371 179.973 177.584 0.029 0.000 1.199 74 A CA 2.063 54.110 52.037 0.016 0.000 0.615 74 A CB -0.901 18.104 19.000 0.009 0.000 0.838 74 A HN 0.395 nan 8.150 nan 0.000 0.444 75 A N -0.976 121.867 122.820 0.039 0.000 2.070 75 A HA -0.037 4.283 4.320 0.000 0.000 0.220 75 A C 2.337 179.963 177.584 0.070 0.000 1.159 75 A CA 1.905 53.977 52.037 0.058 0.000 0.656 75 A CB -0.883 18.161 19.000 0.074 0.000 0.800 75 A HN 0.569 nan 8.150 nan 0.000 0.453 76 S N -0.340 115.405 115.700 0.076 0.000 2.387 76 S HA -0.273 4.197 4.470 0.000 0.000 0.230 76 S C 1.926 176.562 174.600 0.060 0.000 1.035 76 S CA 1.988 60.246 58.200 0.097 0.000 1.014 76 S CB -0.310 62.956 63.200 0.110 0.000 0.836 76 S HN 0.701 nan 8.310 nan 0.000 0.466 77 E N 0.786 121.008 120.200 0.035 0.000 2.086 77 E HA -0.173 4.177 4.350 0.000 0.000 0.200 77 E C 1.877 178.451 176.600 -0.043 0.000 1.012 77 E CA 1.691 58.091 56.400 0.000 0.000 0.812 77 E CB -0.521 29.180 29.700 0.002 0.000 0.743 77 E HN 0.590 nan 8.360 nan 0.000 0.453 78 A N -0.474 122.331 122.820 -0.025 0.000 2.169 78 A HA 0.036 4.356 4.320 0.000 0.000 0.212 78 A C 2.224 179.758 177.584 -0.085 0.000 1.153 78 A CA 0.766 52.776 52.037 -0.045 0.000 0.756 78 A CB -0.119 18.884 19.000 0.006 0.000 0.813 78 A HN 0.184 nan 8.150 nan 0.000 0.471 79 V N 1.602 121.473 119.914 -0.071 0.000 2.255 79 V HA -0.318 3.802 4.120 0.000 0.000 0.247 79 V C 2.543 178.366 176.094 -0.451 0.000 1.051 79 V CA 2.416 64.636 62.300 -0.134 0.000 1.018 79 V CB -0.814 31.029 31.823 0.035 0.000 0.641 79 V HN 0.842 nan 8.190 nan 0.000 0.445 80 K N -0.240 119.814 120.400 -0.577 0.000 2.366 80 K HA -0.107 4.213 4.320 0.000 0.000 0.198 80 K C 1.412 177.700 176.600 -0.520 0.000 1.044 80 K CA 1.393 57.160 56.287 -0.867 0.000 0.973 80 K CB -0.316 31.658 32.500 -0.877 0.000 0.767 80 K HN 0.319 nan 8.250 nan 0.000 0.475 81 D N 1.537 121.728 120.400 -0.349 0.000 2.218 81 D HA -0.086 4.554 4.640 0.000 0.000 0.204 81 D C 1.696 177.817 176.300 -0.298 0.000 0.976 81 D CA 1.404 55.248 54.000 -0.260 0.000 0.853 81 D CB 0.237 40.934 40.800 -0.173 0.000 0.939 81 D HN 0.476 nan 8.370 nan 0.000 0.481 82 A N 0.276 122.860 122.820 -0.394 0.000 1.944 82 A HA 0.395 4.715 4.320 0.000 0.000 0.207 82 A C 2.110 179.252 177.584 -0.736 0.000 1.265 82 A CA 1.041 52.798 52.037 -0.467 0.000 0.712 82 A CB -0.280 18.473 19.000 -0.411 0.000 0.915 82 A HN 0.173 nan 8.150 nan 0.000 0.470 83 A N -0.304 121.904 122.820 -1.021 0.000 1.844 83 A HA 0.195 4.515 4.320 0.000 0.000 0.212 83 A C 2.160 179.376 177.584 -0.614 0.000 1.221 83 A CA 1.240 52.601 52.037 -1.128 0.000 0.607 83 A CB -0.808 17.478 19.000 -1.190 0.000 0.878 83 A HN 0.436 nan 8.150 nan 0.000 0.451 84 L N -0.676 120.212 121.223 -0.559 0.000 2.005 84 L HA -0.127 4.213 4.340 0.000 0.000 0.207 84 L C 2.741 179.454 176.870 -0.261 0.000 1.072 84 L CA 1.829 56.478 54.840 -0.318 0.000 0.744 84 L CB -0.383 41.477 42.059 -0.333 0.000 0.895 84 L HN 0.446 nan 8.230 nan 0.000 0.433 85 S N -1.139 114.394 115.700 -0.278 0.000 2.392 85 S HA -0.298 4.172 4.470 0.000 0.000 0.232 85 S C 1.853 176.329 174.600 -0.206 0.000 1.041 85 S CA 1.641 59.713 58.200 -0.213 0.000 1.026 85 S CB -0.564 62.519 63.200 -0.196 0.000 0.845 85 S HN 0.685 nan 8.310 nan 0.000 0.465 86 C N 1.308 120.453 119.300 -0.258 0.000 2.551 86 C HA 0.208 4.668 4.460 0.000 0.000 0.284 86 C C 0.897 175.740 174.990 -0.246 0.000 1.329 86 C CA 0.239 59.113 59.018 -0.240 0.000 1.683 86 C CB -1.901 25.674 27.740 -0.274 0.000 1.730 86 C HN 0.657 nan 8.230 nan 0.000 0.591 87 D N -0.206 120.045 120.400 -0.247 0.000 2.978 87 D HA -0.111 4.529 4.640 0.000 0.000 0.205 87 D C 0.277 176.317 176.300 -0.433 0.000 1.093 87 D CA 1.125 54.970 54.000 -0.259 0.000 1.006 87 D CB -0.674 40.006 40.800 -0.200 0.000 1.116 87 D HN 0.574 nan 8.370 nan 0.000 0.419 88 Q N -0.745 118.777 119.800 -0.462 0.000 2.500 88 Q HA 0.294 4.634 4.340 0.000 0.000 0.215 88 Q C 0.610 176.272 176.000 -0.563 0.000 1.062 88 Q CA 0.184 55.632 55.803 -0.590 0.000 0.996 88 Q CB 0.095 28.642 28.738 -0.318 0.000 1.239 88 Q HN 0.199 nan 8.270 nan 0.000 0.578 89 F N 1.429 121.451 119.950 0.120 0.000 2.420 89 F HA 0.373 4.900 4.527 0.000 0.000 0.352 89 F C 0.305 176.282 175.800 0.295 0.000 1.108 89 F CA -0.598 57.484 58.000 0.136 0.000 1.162 89 F CB 0.311 39.341 39.000 0.050 0.000 1.118 89 F HN 0.392 nan 8.300 nan 0.000 0.510 90 F N 2.745 122.776 119.950 0.136 0.000 2.664 90 F HA 0.882 5.409 4.527 0.000 0.000 0.317 90 F C -1.579 174.281 175.800 0.100 0.000 1.108 90 F CA -1.446 56.642 58.000 0.147 0.000 0.957 90 F CB 1.490 40.536 39.000 0.077 0.000 1.365 90 F HN 0.360 nan 8.300 nan 0.000 0.475 91 V N -0.203 119.606 119.914 -0.175 0.000 3.159 91 V HA 0.571 4.691 4.120 0.000 0.000 0.308 91 V C -1.261 174.906 176.094 0.122 0.000 1.190 91 V CA -0.296 61.833 62.300 -0.285 0.000 1.037 91 V CB 1.907 33.645 31.823 -0.142 0.000 1.060 91 V HN 1.171 nan 8.190 nan 0.000 0.437 92 N N -0.571 118.203 118.700 0.123 0.000 2.217 92 N HA 0.186 4.926 4.740 0.000 0.000 0.239 92 N C -0.707 175.074 175.510 0.450 0.000 1.330 92 N CA -0.383 52.851 53.050 0.308 0.000 0.838 92 N CB 0.507 39.218 38.487 0.374 0.000 1.287 92 N HN 0.823 nan 8.380 nan 0.000 0.498 93 H N 0.896 120.039 119.070 0.122 0.000 2.731 93 H HA 0.391 4.947 4.556 0.000 0.000 0.368 93 H C -0.009 175.429 175.328 0.182 0.000 1.168 93 H CA -0.643 55.480 56.048 0.124 0.000 1.181 93 H CB 1.357 31.170 29.762 0.086 0.000 1.743 93 H HN 0.087 nan 8.280 nan 0.000 0.547 94 R N 1.382 122.041 120.500 0.265 0.000 2.697 94 R HA -0.055 4.285 4.340 0.000 0.000 0.265 94 R C -0.786 175.705 176.300 0.318 0.000 1.009 94 R CA -0.123 56.106 56.100 0.216 0.000 1.099 94 R CB -0.241 30.130 30.300 0.118 0.000 0.965 94 R HN 0.464 nan 8.270 nan 0.000 0.428 95 W N 2.036 123.363 121.300 0.046 0.000 2.079 95 W HA 0.119 4.779 4.660 0.000 0.000 0.354 95 W C 0.798 177.330 176.519 0.022 0.000 1.302 95 W CA -0.889 56.472 57.345 0.026 0.000 1.281 95 W CB -0.129 29.336 29.460 0.008 0.000 1.165 95 W HN 0.275 nan 8.180 nan 0.000 0.603 96 L N 3.732 125.094 121.223 0.232 0.000 2.376 96 L HA 0.068 4.408 4.340 0.000 0.000 0.250 96 L C 1.725 178.670 176.870 0.125 0.000 1.335 96 L CA 1.044 55.961 54.840 0.129 0.000 1.214 96 L CB -1.473 40.625 42.059 0.066 0.000 1.395 96 L HN 0.927 nan 8.230 nan 0.000 0.424 97 G N 2.383 111.259 108.800 0.126 0.000 2.445 97 G HA2 -0.352 3.608 3.960 0.000 0.000 0.257 97 G HA3 -0.352 3.608 3.960 0.000 0.000 0.257 97 G C 0.878 175.833 174.900 0.092 0.000 0.998 97 G CA 0.780 45.935 45.100 0.091 0.000 0.656 97 G HN 0.823 nan 8.290 nan 0.000 0.580 98 G N -1.691 107.183 108.800 0.124 0.000 5.515 98 G HA2 0.402 4.362 3.960 0.000 0.000 0.198 98 G HA3 0.402 4.362 3.960 0.000 0.000 0.198 98 G C 0.502 175.487 174.900 0.141 0.000 0.858 98 G CA 0.884 46.058 45.100 0.123 0.000 0.634 98 G HN 0.423 nan 8.290 nan 0.000 0.290 99 M N -0.277 119.430 119.600 0.179 0.000 2.358 99 M HA 0.116 4.596 4.480 0.000 0.000 0.264 99 M C 1.412 177.709 176.300 -0.006 0.000 1.064 99 M CA 1.643 56.980 55.300 0.062 0.000 1.093 99 M CB 0.136 32.708 32.600 -0.047 0.000 1.401 99 M HN 0.267 nan 8.290 nan 0.000 0.440 100 L N -1.927 119.338 121.223 0.070 0.000 2.609 100 L HA 0.114 4.454 4.340 0.000 0.000 0.230 100 L C 2.098 179.034 176.870 0.109 0.000 1.087 100 L CA 0.857 55.725 54.840 0.047 0.000 0.874 100 L CB -0.321 41.774 42.059 0.059 0.000 1.114 100 L HN 0.103 nan 8.230 nan 0.000 0.488 101 T N -0.982 113.645 114.554 0.121 0.000 3.081 101 T HA 0.047 4.397 4.350 0.000 0.000 0.255 101 T C 1.002 175.762 174.700 0.099 0.000 1.113 101 T CA 0.657 62.818 62.100 0.102 0.000 1.082 101 T CB -0.121 68.797 68.868 0.083 0.000 0.939 101 T HN 0.121 nan 8.240 nan 0.000 0.506 102 N N -0.188 118.583 118.700 0.117 0.000 2.471 102 N HA 0.106 4.846 4.740 0.000 0.000 0.270 102 N C 0.215 175.801 175.510 0.128 0.000 1.490 102 N CA -0.379 52.727 53.050 0.093 0.000 0.850 102 N CB -0.304 38.223 38.487 0.067 0.000 1.411 102 N HN 0.259 nan 8.380 nan 0.000 0.488 103 W N 2.595 123.878 121.300 -0.028 0.000 2.305 103 W HA -0.244 4.416 4.660 0.000 0.000 0.308 103 W C 1.733 178.226 176.519 -0.043 0.000 1.226 103 W CA 2.388 59.704 57.345 -0.049 0.000 1.253 103 W CB -0.238 29.187 29.460 -0.059 0.000 1.146 103 W HN 0.304 nan 8.180 nan 0.000 0.507 104 K N -1.203 119.069 120.400 -0.213 0.000 2.228 104 K HA -0.212 4.108 4.320 0.000 0.000 0.205 104 K C 1.480 178.004 176.600 -0.126 0.000 1.045 104 K CA 2.213 58.346 56.287 -0.255 0.000 0.931 104 K CB -0.857 31.513 32.500 -0.217 0.000 0.727 104 K HN 0.179 nan 8.250 nan 0.000 0.458 105 T N 0.342 114.868 114.554 -0.046 0.000 3.046 105 T HA 0.014 4.364 4.350 0.000 0.000 0.242 105 T C 1.691 176.393 174.700 0.003 0.000 1.018 105 T CA 0.423 62.511 62.100 -0.019 0.000 1.131 105 T CB 0.169 69.036 68.868 -0.002 0.000 0.904 105 T HN 0.128 nan 8.240 nan 0.000 0.459 106 V N 2.210 122.146 119.914 0.035 0.000 3.026 106 V HA -0.096 4.024 4.120 0.000 0.000 0.265 106 V C 2.368 178.489 176.094 0.044 0.000 1.121 106 V CA 1.427 63.754 62.300 0.044 0.000 1.142 106 V CB -0.711 31.146 31.823 0.057 0.000 0.730 106 V HN 0.345 nan 8.190 nan 0.000 0.503 107 R N -0.491 120.030 120.500 0.034 0.000 2.113 107 R HA -0.228 4.112 4.340 0.000 0.000 0.244 107 R C 2.386 178.679 176.300 -0.012 0.000 1.142 107 R CA 2.220 58.318 56.100 -0.003 0.000 0.953 107 R CB -0.311 29.931 30.300 -0.096 0.000 0.860 107 R HN 0.569 nan 8.270 nan 0.000 0.438 108 Q N 0.057 119.847 119.800 -0.017 0.000 2.077 108 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 108 Q C 2.147 178.145 176.000 -0.004 0.000 0.989 108 Q CA 2.082 57.879 55.803 -0.011 0.000 0.853 108 Q CB -0.551 28.180 28.738 -0.010 0.000 0.907 108 Q HN 0.293 nan 8.270 nan 0.000 0.418 109 S N 0.935 116.635 115.700 0.000 0.000 2.368 109 S HA -0.091 4.379 4.470 0.000 0.000 0.225 109 S C 2.009 176.602 174.600 -0.011 0.000 1.030 109 S CA 0.902 59.100 58.200 -0.003 0.000 0.999 109 S CB -0.140 63.059 63.200 -0.001 0.000 0.844 109 S HN 0.212 nan 8.310 nan 0.000 0.459 110 I N 2.059 122.626 120.570 -0.005 0.000 2.179 110 I HA -0.127 4.043 4.170 0.000 0.000 0.242 110 I C 2.457 178.570 176.117 -0.007 0.000 1.088 110 I CA 1.330 62.626 61.300 -0.007 0.000 1.357 110 I CB -1.117 36.891 38.000 0.014 0.000 1.051 110 I HN 0.323 nan 8.210 nan 0.000 0.409 111 K N 0.696 121.094 120.400 -0.004 0.000 2.113 111 K HA -0.220 4.100 4.320 0.000 0.000 0.208 111 K C 2.196 178.792 176.600 -0.007 0.000 1.047 111 K CA 1.322 57.606 56.287 -0.006 0.000 0.928 111 K CB 0.023 32.518 32.500 -0.009 0.000 0.716 111 K HN 0.143 nan 8.250 nan 0.000 0.446 112 R N 0.455 120.950 120.500 -0.008 0.000 2.120 112 R HA -0.092 4.248 4.340 0.000 0.000 0.234 112 R C 2.282 178.573 176.300 -0.014 0.000 1.123 112 R CA 0.992 57.087 56.100 -0.008 0.000 0.975 112 R CB -0.410 29.886 30.300 -0.007 0.000 0.866 112 R HN 0.331 nan 8.270 nan 0.000 0.446 113 L N -0.076 121.135 121.223 -0.021 0.000 2.130 113 L HA -0.012 4.328 4.340 0.000 0.000 0.200 113 L C 2.582 179.438 176.870 -0.023 0.000 1.075 113 L CA 0.852 55.674 54.840 -0.029 0.000 0.768 113 L CB -0.341 41.696 42.059 -0.038 0.000 0.933 113 L HN 0.046 nan 8.230 nan 0.000 0.451 114 K N 0.408 120.799 120.400 -0.015 0.000 2.148 114 K HA -0.213 4.107 4.320 0.000 0.000 0.204 114 K C 1.603 178.200 176.600 -0.005 0.000 1.050 114 K CA 1.696 57.978 56.287 -0.008 0.000 0.942 114 K CB -0.022 32.478 32.500 -0.002 0.000 0.724 114 K HN 0.368 nan 8.250 nan 0.000 0.446 115 D N 0.386 120.784 120.400 -0.003 0.000 2.310 115 D HA -0.186 4.454 4.640 0.000 0.000 0.212 115 D C 1.696 177.999 176.300 0.005 0.000 0.965 115 D CA 0.742 54.744 54.000 0.002 0.000 0.879 115 D CB 0.044 40.846 40.800 0.004 0.000 0.921 115 D HN 0.324 nan 8.370 nan 0.000 0.510 116 L N -0.822 120.397 121.223 -0.007 0.000 2.445 116 L HA 0.161 4.501 4.340 0.000 0.000 0.207 116 L C 2.354 179.198 176.870 -0.042 0.000 1.053 116 L CA 0.091 54.922 54.840 -0.015 0.000 0.841 116 L CB -0.143 41.900 42.059 -0.026 0.000 1.074 116 L HN -0.085 nan 8.230 nan 0.000 0.479 117 E N -0.053 120.118 120.200 -0.047 0.000 2.086 117 E HA -0.311 4.039 4.350 0.000 0.000 0.200 117 E C 1.803 178.384 176.600 -0.033 0.000 1.012 117 E CA 2.566 58.934 56.400 -0.054 0.000 0.812 117 E CB -0.053 29.624 29.700 -0.038 0.000 0.743 117 E HN 0.695 nan 8.360 nan 0.000 0.453 118 T N -0.074 114.474 114.554 -0.009 0.000 2.529 118 T HA -0.327 4.023 4.350 0.000 0.000 0.261 118 T C 2.002 176.720 174.700 0.030 0.000 1.110 118 T CA 2.108 64.214 62.100 0.009 0.000 1.192 118 T CB -1.012 67.865 68.868 0.014 0.000 0.864 118 T HN 0.450 nan 8.240 nan 0.000 0.407 119 Q N 1.781 121.612 119.800 0.052 0.000 2.449 119 Q HA -0.082 4.258 4.340 0.000 0.000 0.214 119 Q C 1.958 178.085 176.000 0.211 0.000 0.986 119 Q CA 1.647 57.521 55.803 0.117 0.000 0.893 119 Q CB -0.636 28.178 28.738 0.127 0.000 0.940 119 Q HN 0.760 nan 8.270 nan 0.000 0.477 120 S N -1.446 114.289 115.700 0.059 0.000 2.559 120 S HA 0.099 4.569 4.470 0.000 0.000 0.226 120 S C 1.584 176.156 174.600 -0.048 0.000 1.000 120 S CA -0.431 57.705 58.200 -0.107 0.000 0.948 120 S CB 0.686 63.520 63.200 -0.610 0.000 0.870 120 S HN 0.203 nan 8.310 nan 0.000 0.497 121 Q N 1.555 121.359 119.800 0.006 0.000 2.245 121 Q HA 0.073 4.413 4.340 0.000 0.000 0.201 121 Q C 0.204 176.235 176.000 0.052 0.000 0.955 121 Q CA 1.049 56.862 55.803 0.016 0.000 0.870 121 Q CB -0.063 28.681 28.738 0.009 0.000 0.945 121 Q HN 0.563 nan 8.270 nan 0.000 0.461 122 D N -2.216 118.236 120.400 0.087 0.000 2.539 122 D HA 0.260 4.900 4.640 0.000 0.000 0.280 122 D C 0.522 176.953 176.300 0.218 0.000 1.208 122 D CA 0.171 54.238 54.000 0.113 0.000 1.088 122 D CB 0.967 41.816 40.800 0.081 0.000 1.149 122 D HN 0.129 nan 8.370 nan 0.000 0.596 123 G N -1.289 107.603 108.800 0.154 0.000 3.088 123 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 123 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 123 G C 1.094 175.943 174.900 -0.084 0.000 1.159 123 G CA 0.314 45.462 45.100 0.081 0.000 0.760 123 G HN 0.451 nan 8.290 nan 0.000 0.550 124 T N 0.934 115.508 114.554 0.034 0.000 3.113 124 T HA -0.052 4.298 4.350 0.000 0.000 0.263 124 T C 1.888 176.589 174.700 0.003 0.000 1.143 124 T CA 0.795 62.889 62.100 -0.011 0.000 1.090 124 T CB -0.461 68.422 68.868 0.026 0.000 0.922 124 T HN 0.435 nan 8.240 nan 0.000 0.521 125 F N 0.398 120.349 119.950 0.001 0.000 2.641 125 F HA 0.235 4.762 4.527 0.000 0.000 0.298 125 F C 1.301 177.101 175.800 0.001 0.000 1.146 125 F CA 0.275 58.275 58.000 0.001 0.000 1.464 125 F CB -0.513 38.488 39.000 0.001 0.000 1.101 125 F HN 0.072 nan 8.300 nan 0.000 0.585 126 D N 1.273 121.266 120.400 -0.679 0.000 2.336 126 D HA 0.031 4.671 4.640 0.000 0.000 0.228 126 D C 0.747 176.905 176.300 -0.236 0.000 1.120 126 D CA -0.123 53.544 54.000 -0.556 0.000 0.839 126 D CB -0.083 40.244 40.800 -0.788 0.000 0.932 126 D HN 0.573 nan 8.370 nan 0.000 0.509 127 K N -0.323 119.992 120.400 -0.142 0.000 2.233 127 K HA 0.115 4.435 4.320 0.000 0.000 0.239 127 K C 1.001 177.571 176.600 -0.050 0.000 1.064 127 K CA -0.719 55.520 56.287 -0.080 0.000 0.884 127 K CB 0.888 33.361 32.500 -0.045 0.000 1.166 127 K HN -0.098 nan 8.250 nan 0.000 0.512 128 L N -1.458 119.744 121.223 -0.035 0.000 3.604 128 L HA -0.274 4.066 4.340 0.000 0.000 0.053 128 L C -0.233 176.626 176.870 -0.018 0.000 4.343 128 L CA 3.066 57.894 54.840 -0.020 0.000 0.628 128 L CB -2.531 39.522 42.059 -0.009 0.000 3.503 128 L HN 1.248 nan 8.230 nan 0.000 0.843 129 T N -3.075 111.470 114.554 -0.014 0.000 2.916 129 T HA 0.424 4.774 4.350 0.000 0.000 0.305 129 T C 0.424 175.118 174.700 -0.011 0.000 1.119 129 T CA -0.036 62.057 62.100 -0.012 0.000 1.008 129 T CB 2.466 71.331 68.868 -0.005 0.000 1.129 129 T HN 0.453 nan 8.240 nan 0.000 0.480 130 K N 0.793 121.186 120.400 -0.012 0.000 2.148 130 K HA -0.091 4.229 4.320 0.000 0.000 0.204 130 K C 2.068 178.675 176.600 0.011 0.000 1.050 130 K CA 1.518 57.801 56.287 -0.007 0.000 0.942 130 K CB -0.089 32.405 32.500 -0.010 0.000 0.724 130 K HN 0.747 nan 8.250 nan 0.000 0.446 131 K N -0.136 120.270 120.400 0.011 0.000 2.097 131 K HA -0.143 4.177 4.320 0.000 0.000 0.205 131 K C 1.843 178.455 176.600 0.020 0.000 1.050 131 K CA 1.442 57.739 56.287 0.017 0.000 0.938 131 K CB -0.086 32.421 32.500 0.012 0.000 0.718 131 K HN -0.063 nan 8.250 nan 0.000 0.442 132 E N 1.099 121.309 120.200 0.017 0.000 2.153 132 E HA -0.096 4.254 4.350 0.000 0.000 0.194 132 E C 1.840 178.460 176.600 0.033 0.000 0.988 132 E CA 1.481 57.892 56.400 0.020 0.000 0.811 132 E CB -0.163 29.544 29.700 0.012 0.000 0.746 132 E HN 0.471 nan 8.360 nan 0.000 0.466 133 A N -0.320 122.523 122.820 0.038 0.000 1.911 133 A HA 0.035 4.355 4.320 0.000 0.000 0.212 133 A C 2.133 179.773 177.584 0.093 0.000 1.189 133 A CA 0.634 52.715 52.037 0.073 0.000 0.639 133 A CB -0.492 18.537 19.000 0.048 0.000 0.839 133 A HN 0.264 nan 8.150 nan 0.000 0.449 134 L N -0.486 120.779 121.223 0.070 0.000 2.191 134 L HA -0.203 4.137 4.340 0.000 0.000 0.212 134 L C 2.604 179.503 176.870 0.048 0.000 1.103 134 L CA 0.738 55.616 54.840 0.063 0.000 0.769 134 L CB -0.508 41.579 42.059 0.048 0.000 0.908 134 L HN 0.301 nan 8.230 nan 0.000 0.438 135 M N -0.380 119.244 119.600 0.041 0.000 2.195 135 M HA -0.220 4.260 4.480 0.000 0.000 0.260 135 M C 2.297 178.618 176.300 0.034 0.000 1.066 135 M CA 1.838 57.158 55.300 0.033 0.000 1.089 135 M CB -0.941 31.676 32.600 0.028 0.000 1.377 135 M HN 0.288 nan 8.290 nan 0.000 0.411 136 R N -1.565 118.962 120.500 0.045 0.000 2.189 136 R HA 0.054 4.394 4.340 0.000 0.000 0.203 136 R C 1.993 178.312 176.300 0.032 0.000 1.012 136 R CA 1.182 57.306 56.100 0.040 0.000 1.015 136 R CB -0.476 29.855 30.300 0.052 0.000 0.938 136 R HN 0.355 nan 8.270 nan 0.000 0.472 137 T N 1.251 115.833 114.554 0.047 0.000 2.788 137 T HA -0.079 4.271 4.350 0.000 0.000 0.268 137 T C 1.790 176.502 174.700 0.020 0.000 1.044 137 T CA 0.973 63.092 62.100 0.031 0.000 1.139 137 T CB -0.060 68.843 68.868 0.059 0.000 0.867 137 T HN 0.080 nan 8.240 nan 0.000 0.454 138 R N 1.419 121.935 120.500 0.026 0.000 2.092 138 R HA 0.039 4.379 4.340 0.000 0.000 0.231 138 R C 2.335 178.645 176.300 0.016 0.000 1.119 138 R CA 1.020 57.133 56.100 0.022 0.000 0.970 138 R CB -0.578 29.737 30.300 0.025 0.000 0.864 138 R HN 0.602 nan 8.270 nan 0.000 0.440 139 E N 0.685 120.893 120.200 0.014 0.000 2.160 139 E HA -0.190 4.160 4.350 0.000 0.000 0.195 139 E C 1.933 178.529 176.600 -0.007 0.000 0.991 139 E CA 0.856 57.259 56.400 0.006 0.000 0.810 139 E CB -0.201 29.504 29.700 0.007 0.000 0.742 139 E HN 0.057 nan 8.360 nan 0.000 0.466 140 L N 1.539 122.754 121.223 -0.014 0.000 2.017 140 L HA -0.205 4.135 4.340 0.000 0.000 0.208 140 L C 2.296 179.153 176.870 -0.022 0.000 1.073 140 L CA 1.926 56.748 54.840 -0.030 0.000 0.745 140 L CB -0.277 41.755 42.059 -0.046 0.000 0.894 140 L HN 0.045 nan 8.230 nan 0.000 0.432 141 E N -0.867 119.329 120.200 -0.006 0.000 2.110 141 E HA -0.223 4.127 4.350 0.000 0.000 0.193 141 E C 1.774 178.385 176.600 0.017 0.000 0.988 141 E CA 1.090 57.495 56.400 0.008 0.000 0.804 141 E CB 0.107 29.818 29.700 0.018 0.000 0.745 141 E HN 0.404 nan 8.360 nan 0.000 0.458 142 K N -0.234 120.175 120.400 0.015 0.000 2.262 142 K HA 0.050 4.370 4.320 0.000 0.000 0.200 142 K C 2.070 178.661 176.600 -0.015 0.000 1.049 142 K CA 0.341 56.642 56.287 0.024 0.000 0.979 142 K CB 0.334 32.853 32.500 0.031 0.000 0.773 142 K HN 0.265 nan 8.250 nan 0.000 0.474 143 L N -0.088 121.113 121.223 -0.037 0.000 2.269 143 L HA 0.080 4.420 4.340 0.000 0.000 0.200 143 L C 2.381 179.189 176.870 -0.104 0.000 1.069 143 L CA 0.435 55.233 54.840 -0.069 0.000 0.804 143 L CB -0.194 41.836 42.059 -0.048 0.000 0.987 143 L HN 0.102 nan 8.230 nan 0.000 0.468 144 E N 0.787 120.939 120.200 -0.081 0.000 2.106 144 E HA -0.253 4.097 4.350 0.000 0.000 0.192 144 E C 1.782 178.317 176.600 -0.110 0.000 0.984 144 E CA 1.161 57.510 56.400 -0.086 0.000 0.806 144 E CB 0.118 29.783 29.700 -0.058 0.000 0.750 144 E HN 0.292 nan 8.360 nan 0.000 0.458 145 N N -0.150 118.488 118.700 -0.103 0.000 2.205 145 N HA -0.136 4.604 4.740 0.000 0.000 0.186 145 N C 1.585 176.827 175.510 -0.447 0.000 1.015 145 N CA 1.473 54.447 53.050 -0.126 0.000 0.862 145 N CB -0.083 38.398 38.487 -0.009 0.000 0.986 145 N HN -0.034 nan 8.380 nan 0.000 0.429 146 S N -1.571 113.784 115.700 -0.575 0.000 2.502 146 S HA 0.291 4.761 4.470 0.000 0.000 0.215 146 S C 0.989 175.380 174.600 -0.349 0.000 1.009 146 S CA -0.093 57.670 58.200 -0.729 0.000 0.908 146 S CB 0.234 63.136 63.200 -0.496 0.000 0.801 146 S HN 0.322 nan 8.310 nan 0.000 0.505 147 L N 0.006 121.070 121.223 -0.266 0.000 3.217 147 L HA 0.394 4.734 4.340 0.000 0.000 0.288 147 L C 2.007 178.737 176.870 -0.234 0.000 1.202 147 L CA 0.230 54.931 54.840 -0.230 0.000 1.027 147 L CB 0.094 42.060 42.059 -0.154 0.000 1.427 147 L HN 0.310 nan 8.230 nan 0.000 0.600 148 G N 0.506 109.169 108.800 -0.227 0.000 2.499 148 G HA2 -0.215 3.745 3.960 0.000 0.000 0.221 148 G HA3 -0.215 3.745 3.960 0.000 0.000 0.221 148 G C 1.377 176.184 174.900 -0.156 0.000 1.109 148 G CA 0.904 45.914 45.100 -0.149 0.000 0.749 148 G HN 0.469 nan 8.290 nan 0.000 0.568 149 G N -0.503 108.049 108.800 -0.412 0.000 2.985 149 G HA2 0.312 4.272 3.960 0.000 0.000 0.209 149 G HA3 0.312 4.272 3.960 0.000 0.000 0.209 149 G C 0.681 175.527 174.900 -0.089 0.000 1.165 149 G CA -0.074 44.816 45.100 -0.350 0.000 0.776 149 G HN 0.452 nan 8.290 nan 0.000 0.541 150 I N -0.638 119.876 120.570 -0.092 0.000 3.297 150 I HA 0.212 4.382 4.170 0.000 0.000 0.321 150 I C 1.033 177.121 176.117 -0.049 0.000 1.503 150 I CA -0.224 61.059 61.300 -0.028 0.000 0.929 150 I CB 0.209 38.131 38.000 -0.131 0.000 1.531 150 I HN -0.033 nan 8.210 nan 0.000 0.599 151 K N 0.777 121.165 120.400 -0.019 0.000 2.519 151 K HA -0.149 4.171 4.320 0.000 0.000 0.196 151 K C 1.130 177.727 176.600 -0.004 0.000 1.041 151 K CA 1.523 57.798 56.287 -0.021 0.000 0.954 151 K CB 0.073 32.565 32.500 -0.013 0.000 0.774 151 K HN 0.584 nan 8.250 nan 0.000 0.480 152 D N -0.409 119.993 120.400 0.004 0.000 2.943 152 D HA -0.078 4.562 4.640 0.000 0.000 0.282 152 D C 0.855 177.143 176.300 -0.020 0.000 1.148 152 D CA -0.168 53.835 54.000 0.004 0.000 1.006 152 D CB -0.409 40.411 40.800 0.033 0.000 1.168 152 D HN -0.046 nan 8.370 nan 0.000 0.450 153 M N 0.933 120.467 119.600 -0.110 0.000 2.460 153 M HA -0.145 4.335 4.480 0.000 0.000 0.182 153 M C 0.523 176.867 176.300 0.072 0.000 0.903 153 M CA 0.589 55.810 55.300 -0.132 0.000 0.555 153 M CB -0.791 31.759 32.600 -0.084 0.000 1.106 153 M HN 0.414 nan 8.290 nan 0.000 0.867 154 G N 0.192 109.001 108.800 0.015 0.000 2.939 154 G HA2 0.481 4.441 3.960 0.000 0.000 0.210 154 G HA3 0.481 4.441 3.960 0.000 0.000 0.210 154 G C 0.498 175.504 174.900 0.176 0.000 1.160 154 G CA 0.577 45.769 45.100 0.153 0.000 0.770 154 G HN 0.806 nan 8.290 nan 0.000 0.543 155 G N -0.653 108.040 108.800 -0.177 0.000 2.704 155 G HA2 0.469 4.429 3.960 0.000 0.000 0.293 155 G HA3 0.469 4.429 3.960 0.000 0.000 0.293 155 G C -1.306 173.051 174.900 -0.904 0.000 1.421 155 G CA -0.846 43.931 45.100 -0.537 0.000 0.870 155 G HN 0.189 nan 8.290 nan 0.000 0.492 156 L N 1.446 121.980 121.223 -1.149 0.000 2.543 156 L HA 0.287 4.627 4.340 0.000 0.000 0.285 156 L C -1.557 175.014 176.870 -0.499 0.000 1.236 156 L CA -0.446 53.885 54.840 -0.849 0.000 0.871 156 L CB -0.044 41.657 42.059 -0.596 0.000 1.121 156 L HN 0.300 nan 8.230 nan 0.000 0.501 157 P HA -0.031 nan 4.420 nan 0.000 0.269 157 P C -0.625 176.595 177.300 -0.134 0.000 1.200 157 P CA 0.351 63.306 63.100 -0.241 0.000 0.779 157 P CB 0.395 31.975 31.700 -0.199 0.000 0.841 158 D N -0.477 119.894 120.400 -0.049 0.000 2.479 158 D HA 0.298 4.938 4.640 0.000 0.000 0.221 158 D C 0.214 176.545 176.300 0.052 0.000 1.104 158 D CA 0.349 54.348 54.000 -0.003 0.000 0.849 158 D CB 0.809 41.614 40.800 0.008 0.000 1.072 158 D HN 0.401 nan 8.370 nan 0.000 0.502 159 A N 0.809 123.679 122.820 0.084 0.000 2.589 159 A HA 0.543 4.863 4.320 0.000 0.000 0.296 159 A C -2.062 175.617 177.584 0.159 0.000 1.062 159 A CA -0.631 51.498 52.037 0.152 0.000 0.686 159 A CB 1.662 20.805 19.000 0.238 0.000 1.282 159 A HN 0.043 nan 8.150 nan 0.000 0.404 160 L N 1.646 122.988 121.223 0.200 0.000 2.316 160 L HA 0.753 5.093 4.340 0.000 0.000 0.280 160 L C -1.441 175.550 176.870 0.202 0.000 1.006 160 L CA -0.432 54.532 54.840 0.207 0.000 0.836 160 L CB 0.609 42.802 42.059 0.224 0.000 1.221 160 L HN 0.601 nan 8.230 nan 0.000 0.418 161 F N 6.041 125.948 119.950 -0.071 0.000 2.385 161 F HA 0.689 5.216 4.527 0.000 0.000 0.360 161 F C -0.751 175.034 175.800 -0.024 0.000 1.122 161 F CA -0.274 57.607 58.000 -0.198 0.000 1.090 161 F CB 1.312 39.792 39.000 -0.866 0.000 1.150 161 F HN 0.392 nan 8.300 nan 0.000 0.472 162 V N 8.110 127.836 119.914 -0.313 0.000 3.012 162 V HA 0.465 4.586 4.120 0.000 0.000 0.307 162 V C -0.347 175.702 176.094 -0.074 0.000 1.166 162 V CA -0.641 61.639 62.300 -0.032 0.000 0.974 162 V CB 2.288 34.122 31.823 0.018 0.000 1.040 162 V HN 0.752 nan 8.190 nan 0.000 0.428 163 I N 0.765 121.371 120.570 0.060 0.000 4.225 163 I HA 0.663 4.833 4.170 0.000 0.000 0.327 163 I C -0.095 176.072 176.117 0.083 0.000 1.422 163 I CA -0.023 61.323 61.300 0.077 0.000 1.150 163 I CB 0.609 38.695 38.000 0.144 0.000 1.192 163 I HN 0.631 nan 8.210 nan 0.000 0.440 164 D N 0.340 120.786 120.400 0.077 0.000 2.583 164 D HA 0.730 5.370 4.640 0.000 0.000 0.248 164 D C -0.048 176.281 176.300 0.049 0.000 1.209 164 D CA -0.157 53.902 54.000 0.097 0.000 0.848 164 D CB 2.446 43.346 40.800 0.166 0.000 1.431 164 D HN 0.037 nan 8.370 nan 0.000 0.436 165 A N 1.317 124.164 122.820 0.044 0.000 2.548 165 A HA 0.283 4.603 4.320 0.000 0.000 0.236 165 A C 0.636 178.194 177.584 -0.044 0.000 1.246 165 A CA -0.014 52.019 52.037 -0.006 0.000 0.993 165 A CB 0.390 19.386 19.000 -0.007 0.000 1.209 165 A HN 0.492 nan 8.150 nan 0.000 0.570 166 D N -2.434 117.897 120.400 -0.115 0.000 2.490 166 D HA 0.193 4.833 4.640 0.000 0.000 0.246 166 D C 0.993 176.968 176.300 -0.542 0.000 1.196 166 D CA 0.483 54.272 54.000 -0.351 0.000 0.812 166 D CB 0.502 41.051 40.800 -0.418 0.000 1.191 166 D HN 0.471 nan 8.370 nan 0.000 0.531 167 H N -1.035 118.046 119.070 0.018 0.000 2.247 167 H HA 0.276 4.832 4.556 0.000 0.000 0.267 167 H C 1.357 176.715 175.328 0.049 0.000 0.952 167 H CA 0.327 56.394 56.048 0.031 0.000 1.250 167 H CB -0.176 29.598 29.762 0.020 0.000 1.441 167 H HN -0.148 nan 8.280 nan 0.000 0.553 168 E N 0.786 121.077 120.200 0.152 0.000 2.187 168 E HA -0.301 4.049 4.350 0.000 0.000 0.199 168 E C 1.177 177.709 176.600 -0.115 0.000 1.004 168 E CA 1.609 58.017 56.400 0.013 0.000 0.813 168 E CB -0.211 29.503 29.700 0.024 0.000 0.736 168 E HN 0.579 nan 8.360 nan 0.000 0.468 169 H N -1.243 117.733 119.070 -0.157 0.000 1.453 169 H HA -0.374 4.182 4.556 0.000 0.000 0.090 169 H C 1.825 177.017 175.328 -0.226 0.000 0.828 169 H CA 2.088 58.031 56.048 -0.174 0.000 1.901 169 H CB -1.453 28.224 29.762 -0.141 0.000 2.257 169 H HN 0.349 nan 8.280 nan 0.000 0.961 170 I N 1.910 122.098 120.570 -0.636 0.000 2.248 170 I HA -0.238 3.932 4.170 0.000 0.000 0.248 170 I C 2.827 178.564 176.117 -0.633 0.000 1.107 170 I CA 2.146 63.068 61.300 -0.631 0.000 1.373 170 I CB -0.773 36.955 38.000 -0.453 0.000 1.055 170 I HN 0.530 nan 8.210 nan 0.000 0.418 171 A N 0.243 122.509 122.820 -0.923 0.000 1.865 171 A HA -0.229 4.091 4.320 0.000 0.000 0.217 171 A C 2.143 179.368 177.584 -0.599 0.000 1.191 171 A CA 2.276 53.483 52.037 -1.384 0.000 0.623 171 A CB -1.027 17.250 19.000 -1.205 0.000 0.826 171 A HN 0.410 nan 8.150 nan 0.000 0.444 172 I N -0.067 120.305 120.570 -0.331 0.000 2.361 172 I HA -0.184 3.986 4.170 0.000 0.000 0.251 172 I C 2.329 178.372 176.117 -0.123 0.000 1.133 172 I CA 1.669 62.875 61.300 -0.157 0.000 1.413 172 I CB -0.339 37.600 38.000 -0.102 0.000 1.073 172 I HN 0.372 nan 8.210 nan 0.000 0.424 173 K N 0.457 120.761 120.400 -0.159 0.000 2.001 173 K HA -0.165 4.155 4.320 0.000 0.000 0.208 173 K C 2.013 178.573 176.600 -0.067 0.000 1.048 173 K CA 1.234 57.457 56.287 -0.106 0.000 0.932 173 K CB -0.013 32.409 32.500 -0.130 0.000 0.715 173 K HN 0.224 nan 8.250 nan 0.000 0.437 174 E N 0.496 120.654 120.200 -0.071 0.000 2.058 174 E HA -0.210 4.140 4.350 0.000 0.000 0.194 174 E C 2.016 178.668 176.600 0.087 0.000 0.997 174 E CA 1.208 57.641 56.400 0.056 0.000 0.801 174 E CB -0.269 29.556 29.700 0.209 0.000 0.746 174 E HN 0.416 nan 8.360 nan 0.000 0.450 175 A N 2.197 125.064 122.820 0.078 0.000 1.873 175 A HA -0.254 4.066 4.320 0.000 0.000 0.218 175 A C 1.976 179.579 177.584 0.031 0.000 1.193 175 A CA 1.900 53.984 52.037 0.078 0.000 0.629 175 A CB -0.790 18.248 19.000 0.063 0.000 0.826 175 A HN 0.253 nan 8.150 nan 0.000 0.447 176 N N -0.414 118.288 118.700 0.002 0.000 2.188 176 N HA -0.158 4.582 4.740 0.000 0.000 0.184 176 N C 1.780 177.292 175.510 0.003 0.000 1.018 176 N CA 0.994 54.040 53.050 -0.006 0.000 0.858 176 N CB -0.319 38.157 38.487 -0.018 0.000 0.989 176 N HN 0.631 nan 8.380 nan 0.000 0.426 177 N N 1.846 120.551 118.700 0.008 0.000 2.104 177 N HA -0.140 4.600 4.740 0.000 0.000 0.190 177 N C 1.452 176.975 175.510 0.022 0.000 1.024 177 N CA 0.962 54.021 53.050 0.015 0.000 0.853 177 N CB -0.063 38.437 38.487 0.020 0.000 1.008 177 N HN 0.251 nan 8.380 nan 0.000 0.424 178 L N -0.337 120.905 121.223 0.031 0.000 2.592 178 L HA 0.175 4.516 4.340 0.000 0.000 0.227 178 L C 1.127 178.010 176.870 0.023 0.000 1.127 178 L CA 0.434 55.293 54.840 0.032 0.000 0.884 178 L CB -0.149 41.936 42.059 0.044 0.000 1.065 178 L HN 0.337 nan 8.230 nan 0.000 0.457 179 G N 1.313 110.122 108.800 0.016 0.000 2.160 179 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 179 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 179 G C 0.165 175.068 174.900 0.006 0.000 1.022 179 G CA -0.155 44.948 45.100 0.006 0.000 0.741 179 G HN 0.284 nan 8.290 nan 0.000 0.508 180 I N 1.043 121.622 120.570 0.014 0.000 2.581 180 I HA 0.255 4.425 4.170 0.000 0.000 0.288 180 I C -1.534 174.582 176.117 -0.002 0.000 1.047 180 I CA -2.258 59.054 61.300 0.020 0.000 1.374 180 I CB 0.976 39.004 38.000 0.047 0.000 1.423 180 I HN -0.088 nan 8.210 nan 0.000 0.549 181 P HA 0.122 nan 4.420 nan 0.000 0.268 181 P C -1.161 176.073 177.300 -0.109 0.000 1.204 181 P CA 0.021 63.066 63.100 -0.092 0.000 0.768 181 P CB 0.569 32.233 31.700 -0.059 0.000 0.842 182 V N 4.115 123.882 119.914 -0.246 0.000 2.638 182 V HA 0.438 4.558 4.120 0.000 0.000 0.306 182 V C -0.683 175.226 176.094 -0.308 0.000 1.052 182 V CA -0.400 61.805 62.300 -0.159 0.000 0.885 182 V CB 1.520 33.300 31.823 -0.071 0.000 0.999 182 V HN 0.294 nan 8.190 nan 0.000 0.424 183 F N 2.971 122.853 119.950 -0.113 0.000 2.366 183 F HA 0.791 5.318 4.527 0.000 0.000 0.366 183 F C 0.384 175.945 175.800 -0.398 0.000 1.096 183 F CA -0.525 57.346 58.000 -0.215 0.000 1.060 183 F CB 1.807 40.620 39.000 -0.313 0.000 1.282 183 F HN 0.561 nan 8.300 nan 0.000 0.450 184 A N 4.337 127.122 122.820 -0.059 0.000 2.457 184 A HA 0.532 4.852 4.320 0.000 0.000 0.283 184 A C -0.874 176.675 177.584 -0.059 0.000 1.166 184 A CA -0.559 51.416 52.037 -0.104 0.000 0.740 184 A CB 0.732 19.687 19.000 -0.076 0.000 1.181 184 A HN 0.638 nan 8.150 nan 0.000 0.446 185 I N 4.925 125.478 120.570 -0.028 0.000 2.494 185 I HA 0.332 4.502 4.170 0.000 0.000 0.289 185 I C -0.183 175.907 176.117 -0.046 0.000 1.106 185 I CA 0.688 61.985 61.300 -0.005 0.000 1.369 185 I CB 0.269 38.348 38.000 0.133 0.000 1.410 185 I HN 0.564 nan 8.210 nan 0.000 0.523 186 V N 5.475 125.333 119.914 -0.093 0.000 3.114 186 V HA 0.689 4.809 4.120 0.000 0.000 0.308 186 V C -0.695 175.349 176.094 -0.085 0.000 1.168 186 V CA -0.931 61.325 62.300 -0.074 0.000 1.015 186 V CB 2.449 34.230 31.823 -0.071 0.000 1.050 186 V HN 0.594 nan 8.190 nan 0.000 0.433 187 D N 0.401 120.778 120.400 -0.038 0.000 2.621 187 D HA 0.394 5.034 4.640 0.000 0.000 0.255 187 D C 1.154 177.432 176.300 -0.037 0.000 1.122 187 D CA 0.382 54.364 54.000 -0.030 0.000 1.096 187 D CB 2.558 43.374 40.800 0.026 0.000 1.282 187 D HN 0.896 nan 8.370 nan 0.000 0.619 188 T N -1.242 113.243 114.554 -0.115 0.000 3.025 188 T HA -0.164 4.186 4.350 0.000 0.000 0.270 188 T C 1.109 175.851 174.700 0.070 0.000 1.126 188 T CA 0.897 62.882 62.100 -0.191 0.000 1.105 188 T CB -0.327 68.105 68.868 -0.726 0.000 0.884 188 T HN 0.338 nan 8.240 nan 0.000 0.522 189 N N 0.831 119.584 118.700 0.089 0.000 2.422 189 N HA 0.115 4.855 4.740 0.000 0.000 0.181 189 N C 0.747 176.309 175.510 0.085 0.000 1.080 189 N CA 0.011 53.130 53.050 0.116 0.000 0.893 189 N CB -0.437 38.093 38.487 0.072 0.000 0.973 189 N HN 0.305 nan 8.380 nan 0.000 0.456 190 S N 0.323 116.065 115.700 0.069 0.000 2.580 190 S HA -0.022 4.448 4.470 0.000 0.000 0.261 190 S C -0.358 174.275 174.600 0.054 0.000 1.366 190 S CA -0.037 58.190 58.200 0.045 0.000 0.996 190 S CB 0.147 63.363 63.200 0.028 0.000 0.902 190 S HN 0.446 nan 8.310 nan 0.000 0.566 191 D N 1.034 121.451 120.400 0.028 0.000 2.400 191 D HA 0.416 5.056 4.640 0.000 0.000 0.272 191 D C -2.053 174.254 176.300 0.012 0.000 1.220 191 D CA -1.887 52.128 54.000 0.024 0.000 0.897 191 D CB 0.992 41.798 40.800 0.010 0.000 1.134 191 D HN 0.121 nan 8.370 nan 0.000 0.507 192 P HA -0.045 nan 4.420 nan 0.000 0.226 192 P C 0.445 177.738 177.300 -0.011 0.000 1.146 192 P CA 0.689 63.791 63.100 0.003 0.000 0.773 192 P CB 0.335 32.068 31.700 0.054 0.000 0.772 193 D N -1.413 118.985 120.400 -0.003 0.000 2.363 193 D HA 0.005 4.645 4.640 0.000 0.000 0.220 193 D C 1.763 178.046 176.300 -0.027 0.000 0.994 193 D CA 0.819 54.810 54.000 -0.015 0.000 0.890 193 D CB -0.414 40.382 40.800 -0.007 0.000 0.906 193 D HN 0.229 nan 8.370 nan 0.000 0.530 194 G N 0.575 109.357 108.800 -0.030 0.000 3.337 194 G HA2 0.289 4.249 3.960 0.000 0.000 0.246 194 G HA3 0.289 4.249 3.960 0.000 0.000 0.246 194 G C 0.406 175.278 174.900 -0.048 0.000 1.131 194 G CA -0.093 44.986 45.100 -0.035 0.000 0.773 194 G HN 0.183 nan 8.290 nan 0.000 0.544 195 V N -3.645 116.234 119.914 -0.060 0.000 2.808 195 V HA 0.431 4.551 4.120 0.000 0.000 0.308 195 V C 0.253 176.284 176.094 -0.105 0.000 1.099 195 V CA -0.973 61.281 62.300 -0.077 0.000 0.920 195 V CB 1.953 33.733 31.823 -0.073 0.000 1.014 195 V HN 0.034 nan 8.190 nan 0.000 0.425 196 D N 2.075 122.402 120.400 -0.121 0.000 2.144 196 D HA -0.045 4.595 4.640 0.000 0.000 0.199 196 D C -0.183 175.938 176.300 -0.297 0.000 0.984 196 D CA 2.176 56.080 54.000 -0.160 0.000 0.834 196 D CB 0.211 40.934 40.800 -0.128 0.000 0.955 196 D HN 0.552 nan 8.370 nan 0.000 0.465 197 F N 0.794 120.586 119.950 -0.263 0.000 2.716 197 F HA 0.154 4.681 4.527 0.000 0.000 0.354 197 F C -0.035 175.660 175.800 -0.175 0.000 1.168 197 F CA -1.070 56.809 58.000 -0.201 0.000 1.045 197 F CB 1.612 40.500 39.000 -0.186 0.000 1.311 197 F HN -0.325 nan 8.300 nan 0.000 0.477 198 V N 1.857 121.703 119.914 -0.113 0.000 2.686 198 V HA 0.501 4.621 4.120 0.000 0.000 0.295 198 V C -0.183 175.799 176.094 -0.186 0.000 1.055 198 V CA -0.250 61.940 62.300 -0.184 0.000 1.050 198 V CB 1.102 32.711 31.823 -0.357 0.000 0.984 198 V HN 0.513 nan 8.190 nan 0.000 0.482 199 I N 5.813 126.273 120.570 -0.183 0.000 2.502 199 I HA 0.429 4.599 4.170 0.000 0.000 0.276 199 I C -2.465 173.532 176.117 -0.200 0.000 1.057 199 I CA -1.907 59.256 61.300 -0.228 0.000 1.163 199 I CB 1.402 39.201 38.000 -0.336 0.000 1.288 199 I HN 0.479 nan 8.210 nan 0.000 0.479 200 P HA 0.254 nan 4.420 nan 0.000 0.260 200 P C 0.259 177.475 177.300 -0.139 0.000 1.207 200 P CA 0.220 63.195 63.100 -0.207 0.000 0.780 200 P CB 0.535 32.113 31.700 -0.203 0.000 0.789 201 G N 2.609 111.245 108.800 -0.274 0.000 2.489 201 G HA2 0.169 4.129 3.960 0.000 0.000 0.291 201 G HA3 0.169 4.129 3.960 0.000 0.000 0.291 201 G C -1.235 173.473 174.900 -0.320 0.000 1.487 201 G CA -0.961 43.782 45.100 -0.596 0.000 0.795 201 G HN 0.453 nan 8.290 nan 0.000 0.513 202 N N 0.611 119.167 118.700 -0.240 0.000 2.386 202 N HA -0.020 4.720 4.740 0.000 0.000 0.273 202 N C 1.667 177.159 175.510 -0.030 0.000 1.331 202 N CA 0.745 53.781 53.050 -0.023 0.000 0.891 202 N CB 0.613 39.128 38.487 0.047 0.000 1.139 202 N HN 0.604 nan 8.380 nan 0.000 0.487 203 D N 2.110 122.555 120.400 0.075 0.000 2.221 203 D HA -0.214 4.426 4.640 0.000 0.000 0.204 203 D C -0.161 176.179 176.300 0.066 0.000 0.982 203 D CA 1.327 55.376 54.000 0.081 0.000 0.857 203 D CB 0.154 41.039 40.800 0.141 0.000 0.934 203 D HN 0.510 nan 8.370 nan 0.000 0.475 204 D N -1.050 119.362 120.400 0.019 0.000 2.714 204 D HA 0.559 5.199 4.640 0.000 0.000 0.278 204 D C -1.000 175.262 176.300 -0.064 0.000 1.102 204 D CA 0.861 54.860 54.000 -0.001 0.000 1.108 204 D CB 1.784 42.616 40.800 0.054 0.000 1.444 204 D HN 0.306 nan 8.370 nan 0.000 0.568 205 A N -0.400 122.405 122.820 -0.026 0.000 2.459 205 A HA -0.175 4.145 4.320 0.000 0.000 0.685 205 A C 1.472 179.067 177.584 0.018 0.000 0.157 205 A CA 0.743 52.772 52.037 -0.014 0.000 0.058 205 A CB -1.634 17.337 19.000 -0.049 0.000 3.969 205 A HN 0.706 nan 8.150 nan 0.000 0.548 206 I N -1.003 119.582 120.570 0.024 0.000 2.614 206 I HA -0.135 4.035 4.170 0.000 0.000 0.258 206 I C 2.012 178.156 176.117 0.046 0.000 1.189 206 I CA 1.904 63.225 61.300 0.036 0.000 1.462 206 I CB -0.524 37.491 38.000 0.024 0.000 1.092 206 I HN 0.794 nan 8.210 nan 0.000 0.442 207 R N 1.751 122.276 120.500 0.042 0.000 2.120 207 R HA -0.125 4.215 4.340 0.000 0.000 0.234 207 R C 2.281 178.630 176.300 0.082 0.000 1.123 207 R CA 1.609 57.740 56.100 0.052 0.000 0.975 207 R CB -0.115 30.215 30.300 0.050 0.000 0.866 207 R HN 0.541 nan 8.270 nan 0.000 0.446 208 A N 0.066 122.951 122.820 0.108 0.000 1.887 208 A HA -0.023 4.297 4.320 0.000 0.000 0.212 208 A C 2.179 179.931 177.584 0.279 0.000 1.198 208 A CA 0.925 53.080 52.037 0.195 0.000 0.628 208 A CB -0.557 18.526 19.000 0.138 0.000 0.847 208 A HN 0.244 nan 8.150 nan 0.000 0.449 209 V N -1.926 118.122 119.914 0.223 0.000 2.287 209 V HA -0.220 3.900 4.120 0.000 0.000 0.248 209 V C 2.156 178.395 176.094 0.242 0.000 1.053 209 V CA 2.726 65.187 62.300 0.268 0.000 1.027 209 V CB -2.136 29.812 31.823 0.209 0.000 0.646 209 V HN 0.402 nan 8.190 nan 0.000 0.447 210 T N 1.373 116.017 114.554 0.149 0.000 2.897 210 T HA -0.023 4.327 4.350 0.000 0.000 0.271 210 T C 1.771 176.539 174.700 0.114 0.000 1.084 210 T CA 1.885 64.044 62.100 0.099 0.000 1.123 210 T CB -0.516 68.383 68.868 0.052 0.000 0.865 210 T HN 0.500 nan 8.240 nan 0.000 0.496 211 L N -0.731 120.578 121.223 0.143 0.000 2.141 211 L HA -0.040 4.301 4.340 0.000 0.000 0.209 211 L C 2.379 179.385 176.870 0.227 0.000 1.094 211 L CA 1.177 56.069 54.840 0.086 0.000 0.763 211 L CB -0.471 41.547 42.059 -0.069 0.000 0.908 211 L HN 0.229 nan 8.230 nan 0.000 0.437 212 Y N 0.290 120.725 120.300 0.225 0.000 2.301 212 Y HA 0.057 4.607 4.550 0.000 0.000 0.295 212 Y C 2.219 178.236 175.900 0.194 0.000 1.126 212 Y CA 0.611 58.923 58.100 0.352 0.000 1.154 212 Y CB -0.236 38.507 38.460 0.472 0.000 1.075 212 Y HN -0.047 nan 8.280 nan 0.000 0.534 213 L N -0.498 120.824 121.223 0.164 0.000 2.046 213 L HA -0.140 4.200 4.340 0.000 0.000 0.208 213 L C 2.462 179.286 176.870 -0.078 0.000 1.077 213 L CA 1.443 56.247 54.840 -0.060 0.000 0.747 213 L CB -1.066 40.973 42.059 -0.034 0.000 0.896 213 L HN 0.313 nan 8.230 nan 0.000 0.432 214 G N -0.965 107.826 108.800 -0.014 0.000 2.586 214 G HA2 -0.101 3.859 3.960 0.000 0.000 0.215 214 G HA3 -0.101 3.859 3.960 0.000 0.000 0.215 214 G C 1.556 176.442 174.900 -0.023 0.000 1.128 214 G CA 0.805 45.885 45.100 -0.033 0.000 0.774 214 G HN 0.485 nan 8.290 nan 0.000 0.543 215 A N -0.098 122.729 122.820 0.012 0.000 1.901 215 A HA 0.302 4.622 4.320 0.000 0.000 0.210 215 A C 2.477 180.021 177.584 -0.067 0.000 1.208 215 A CA 1.077 53.120 52.037 0.011 0.000 0.644 215 A CB -0.385 18.678 19.000 0.105 0.000 0.863 215 A HN 0.149 nan 8.150 nan 0.000 0.454 216 V N 0.499 120.326 119.914 -0.146 0.000 2.250 216 V HA -0.340 3.780 4.120 0.000 0.000 0.250 216 V C 3.030 178.996 176.094 -0.214 0.000 1.060 216 V CA 2.346 64.468 62.300 -0.297 0.000 1.030 216 V CB -1.238 30.205 31.823 -0.633 0.000 0.643 216 V HN 0.594 nan 8.190 nan 0.000 0.445 217 A N -0.651 122.051 122.820 -0.197 0.000 1.968 217 A HA 0.043 4.363 4.320 0.000 0.000 0.217 217 A C 2.372 179.867 177.584 -0.148 0.000 1.169 217 A CA 1.776 53.695 52.037 -0.196 0.000 0.638 217 A CB -0.628 18.225 19.000 -0.245 0.000 0.812 217 A HN 0.575 nan 8.150 nan 0.000 0.446 218 A N -1.114 121.637 122.820 -0.115 0.000 1.835 218 A HA -0.152 4.168 4.320 0.000 0.000 0.215 218 A C 2.357 179.892 177.584 -0.082 0.000 1.199 218 A CA 2.447 54.432 52.037 -0.087 0.000 0.615 218 A CB -1.540 17.422 19.000 -0.063 0.000 0.838 218 A HN 0.408 nan 8.150 nan 0.000 0.444 219 T N -0.088 114.417 114.554 -0.082 0.000 2.685 219 T HA -0.183 4.167 4.350 0.000 0.000 0.268 219 T C 1.762 176.412 174.700 -0.083 0.000 1.034 219 T CA 2.626 64.678 62.100 -0.079 0.000 1.149 219 T CB -0.809 68.006 68.868 -0.088 0.000 0.860 219 T HN 0.777 nan 8.240 nan 0.000 0.449 220 V N 1.038 120.895 119.914 -0.095 0.000 3.241 220 V HA 0.015 4.135 4.120 0.000 0.000 0.269 220 V C 1.991 178.045 176.094 -0.068 0.000 1.151 220 V CA 1.790 64.045 62.300 -0.075 0.000 1.158 220 V CB -1.054 30.742 31.823 -0.046 0.000 0.764 220 V HN 0.689 nan 8.190 nan 0.000 0.508 221 R N 1.478 121.933 120.500 -0.074 0.000 2.243 221 R HA 0.177 4.517 4.340 0.000 0.000 0.193 221 R C 2.109 178.379 176.300 -0.051 0.000 0.933 221 R CA 0.636 56.697 56.100 -0.066 0.000 1.105 221 R CB -0.729 29.523 30.300 -0.079 0.000 1.169 221 R HN 0.573 nan 8.270 nan 0.000 0.599 222 E N 1.531 121.701 120.200 -0.050 0.000 2.338 222 E HA -0.062 4.288 4.350 0.000 0.000 0.197 222 E C 1.447 178.030 176.600 -0.030 0.000 1.007 222 E CA 1.255 57.633 56.400 -0.038 0.000 0.849 222 E CB -0.068 29.610 29.700 -0.037 0.000 0.774 222 E HN 0.505 nan 8.360 nan 0.000 0.506 223 G N 0.772 109.552 108.800 -0.032 0.000 2.880 223 G HA2 -0.088 3.872 3.960 0.000 0.000 0.209 223 G HA3 -0.088 3.872 3.960 0.000 0.000 0.209 223 G C 1.481 176.371 174.900 -0.018 0.000 1.157 223 G CA -0.306 44.779 45.100 -0.024 0.000 0.779 223 G HN -0.019 nan 8.290 nan 0.000 0.539 224 R N 1.222 121.710 120.500 -0.020 0.000 2.112 224 R HA -0.083 4.257 4.340 0.000 0.000 0.242 224 R C 1.705 178.000 176.300 -0.008 0.000 1.137 224 R CA 0.758 56.850 56.100 -0.013 0.000 0.944 224 R CB -1.288 29.002 30.300 -0.017 0.000 0.857 224 R HN 0.318 nan 8.270 nan 0.000 0.435 225 S N 0.000 115.695 115.700 -0.009 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 225 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517