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 3esf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAFSIPPLPW GYDGLAAKGI SKEQVTFHYD KHHMGYVTKL NAAANSNPAL DATA SEQUENCE AAKSVEEIIR TEKGPIFNLA AQIFNHNFYW ESMSPNGGGE PSGKLAEAIR DATA SEQUENCE ASFGSFAKFK EEFTNAAVGH FGSGWAWLVQ DTTTKKLKVF QTHDAGCPLT DATA SEQUENCE EADLKPILTC DVWEHAYYID YKNDRPAYVQ TFWNVVNWDH AENQFTR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 A N 2.446 125.224 122.820 -0.071 0.000 1.930 2 A HA 0.278 4.599 4.320 0.001 0.000 0.215 2 A C 0.224 177.492 177.584 -0.526 0.000 1.176 2 A CA 1.326 53.168 52.037 -0.324 0.000 0.632 2 A CB 0.257 19.011 19.000 -0.410 0.000 0.819 2 A HN 0.535 nan 8.150 nan 0.000 0.445 3 F N -0.641 119.316 119.950 0.010 0.000 2.532 3 F HA 0.562 5.090 4.527 0.001 0.000 0.321 3 F C 0.469 176.270 175.800 0.001 0.000 1.089 3 F CA -0.177 57.831 58.000 0.013 0.000 0.926 3 F CB 2.227 41.239 39.000 0.020 0.000 1.168 3 F HN 0.111 nan 8.300 nan 0.000 0.459 4 S N 2.408 118.215 115.700 0.178 0.000 2.651 4 S HA 0.904 5.375 4.470 0.001 0.000 0.279 4 S C -1.031 173.615 174.600 0.076 0.000 1.148 4 S CA -0.907 57.344 58.200 0.086 0.000 0.837 4 S CB 1.984 65.209 63.200 0.042 0.000 1.138 4 S HN 0.668 nan 8.310 nan 0.000 0.478 5 I N -1.799 118.775 120.570 0.007 0.000 2.740 5 I HA 0.739 4.909 4.170 0.001 0.000 0.303 5 I C -2.950 173.190 176.117 0.039 0.000 1.044 5 I CA -2.746 58.555 61.300 0.001 0.000 1.064 5 I CB 1.300 39.175 38.000 -0.208 0.000 1.249 5 I HN 0.387 nan 8.210 nan 0.000 0.433 6 P HA 0.311 nan 4.420 nan 0.000 0.272 6 P C -2.502 174.821 177.300 0.037 0.000 1.223 6 P CA -0.845 62.280 63.100 0.041 0.000 0.784 6 P CB -0.298 31.423 31.700 0.036 0.000 0.923 7 P HA 0.065 nan 4.420 nan 0.000 0.271 7 P C -0.155 176.843 177.300 -0.502 0.000 1.233 7 P CA -0.182 62.755 63.100 -0.272 0.000 0.789 7 P CB 0.534 32.074 31.700 -0.266 0.000 0.951 8 L N 2.200 122.815 121.223 -1.013 0.000 2.559 8 L HA -0.045 4.296 4.340 0.001 0.000 0.282 8 L C -0.961 175.308 176.870 -1.001 0.000 1.232 8 L CA -0.850 53.222 54.840 -1.281 0.000 0.885 8 L CB -0.480 40.566 42.059 -1.690 0.000 1.131 8 L HN 0.352 nan 8.230 nan 0.000 0.498 9 P HA -0.130 nan 4.420 nan 0.000 0.220 9 P C 0.503 177.483 177.300 -0.534 0.000 1.148 9 P CA 1.359 64.026 63.100 -0.722 0.000 0.803 9 P CB 0.110 31.445 31.700 -0.609 0.000 0.782 10 W N -2.725 118.448 121.300 -0.213 0.000 2.284 10 W HA 0.623 5.283 4.660 -0.000 0.000 0.334 10 W C 0.019 176.418 176.519 -0.200 0.000 0.917 10 W CA -0.327 56.916 57.345 -0.170 0.000 1.621 10 W CB -0.362 29.020 29.460 -0.129 0.000 1.129 10 W HN -0.014 nan 8.180 nan 0.000 0.528 11 G N 1.324 110.032 108.800 -0.153 0.000 2.730 11 G HA2 -0.339 3.621 3.960 0.001 0.000 0.686 11 G HA3 -0.339 3.621 3.960 0.001 0.000 0.686 11 G C -0.223 174.626 174.900 -0.085 0.000 1.343 11 G CA -0.158 44.844 45.100 -0.162 0.000 0.826 11 G HN 0.175 nan 8.290 nan 0.000 0.582 12 Y N 0.585 120.838 120.300 -0.078 0.000 2.224 12 Y HA -0.094 4.457 4.550 0.002 0.000 0.289 12 Y C 2.674 178.618 175.900 0.073 0.000 1.146 12 Y CA 2.296 60.371 58.100 -0.041 0.000 1.182 12 Y CB 0.091 38.505 38.460 -0.076 0.000 0.983 12 Y HN 0.683 nan 8.280 nan 0.000 0.524 13 D N -1.393 119.130 120.400 0.205 0.000 2.325 13 D HA 0.052 4.692 4.640 0.001 0.000 0.225 13 D C 1.958 178.306 176.300 0.081 0.000 1.096 13 D CA 0.664 54.742 54.000 0.130 0.000 0.844 13 D CB -0.713 40.141 40.800 0.091 0.000 0.925 13 D HN 0.257 nan 8.370 nan 0.000 0.513 14 G N 0.621 109.500 108.800 0.131 0.000 2.448 14 G HA2 -0.143 3.817 3.960 0.001 0.000 0.219 14 G HA3 -0.143 3.817 3.960 0.001 0.000 0.219 14 G C 1.384 176.136 174.900 -0.246 0.000 1.127 14 G CA 0.335 45.456 45.100 0.036 0.000 0.766 14 G HN 0.391 nan 8.290 nan 0.000 0.552 15 L N 0.235 121.262 121.223 -0.327 0.000 2.693 15 L HA 0.322 4.662 4.340 0.001 0.000 0.235 15 L C 2.824 179.622 176.870 -0.119 0.000 1.127 15 L CA 0.266 54.898 54.840 -0.347 0.000 0.914 15 L CB 0.199 41.962 42.059 -0.493 0.000 1.193 15 L HN 0.235 nan 8.230 nan 0.000 0.502 16 A N 1.081 123.873 122.820 -0.048 0.000 1.908 16 A HA -0.206 4.114 4.320 0.001 0.000 0.218 16 A C 2.504 180.085 177.584 -0.006 0.000 1.181 16 A CA 1.919 53.957 52.037 0.003 0.000 0.627 16 A CB -0.383 18.631 19.000 0.023 0.000 0.818 16 A HN 0.384 nan 8.150 nan 0.000 0.445 17 A N -1.222 121.583 122.820 -0.025 0.000 2.070 17 A HA -0.084 4.237 4.320 0.001 0.000 0.220 17 A C 1.924 179.496 177.584 -0.020 0.000 1.159 17 A CA 1.839 53.864 52.037 -0.021 0.000 0.656 17 A CB -0.249 18.733 19.000 -0.030 0.000 0.800 17 A HN 0.495 nan 8.150 nan 0.000 0.453 18 K N -2.190 118.189 120.400 -0.035 0.000 2.413 18 K HA 0.331 4.651 4.320 0.001 0.000 0.204 18 K C 0.655 177.274 176.600 0.032 0.000 1.041 18 K CA 0.502 56.775 56.287 -0.023 0.000 1.082 18 K CB 0.515 32.968 32.500 -0.078 0.000 0.871 18 K HN 0.548 nan 8.250 nan 0.000 0.535 19 G N 1.271 110.109 108.800 0.063 0.000 2.154 19 G HA2 -0.159 3.802 3.960 0.001 0.000 0.186 19 G HA3 -0.159 3.802 3.960 0.001 0.000 0.186 19 G C -0.154 174.884 174.900 0.230 0.000 1.000 19 G CA -0.566 44.630 45.100 0.160 0.000 0.664 19 G HN 0.177 nan 8.290 nan 0.000 0.513 20 I N 2.759 123.422 120.570 0.155 0.000 2.420 20 I HA 0.395 4.565 4.170 0.001 0.000 0.282 20 I C 0.838 177.044 176.117 0.149 0.000 1.019 20 I CA -0.591 60.842 61.300 0.221 0.000 1.130 20 I CB 1.678 39.854 38.000 0.294 0.000 1.262 20 I HN 0.284 nan 8.210 nan 0.000 0.454 21 S N 4.977 120.762 115.700 0.142 0.000 2.600 21 S HA 0.194 4.665 4.470 0.001 0.000 0.265 21 S C 1.155 175.854 174.600 0.165 0.000 1.325 21 S CA -0.455 57.813 58.200 0.113 0.000 1.002 21 S CB 1.742 64.989 63.200 0.077 0.000 0.921 21 S HN 0.748 nan 8.310 nan 0.000 0.554 22 K N 0.751 121.234 120.400 0.138 0.000 2.044 22 K HA -0.240 4.081 4.320 0.001 0.000 0.210 22 K C 2.155 178.874 176.600 0.199 0.000 1.049 22 K CA 2.044 58.430 56.287 0.165 0.000 0.927 22 K CB -0.369 32.197 32.500 0.111 0.000 0.713 22 K HN 0.873 nan 8.250 nan 0.000 0.443 23 E N 0.118 120.429 120.200 0.184 0.000 2.051 23 E HA -0.284 4.067 4.350 0.001 0.000 0.192 23 E C 2.131 178.958 176.600 0.379 0.000 0.991 23 E CA 1.462 58.019 56.400 0.261 0.000 0.799 23 E CB -0.010 29.827 29.700 0.228 0.000 0.748 23 E HN 0.238 nan 8.360 nan 0.000 0.449 24 Q N 0.383 120.369 119.800 0.310 0.000 2.030 24 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 24 Q C 2.095 178.405 176.000 0.518 0.000 0.986 24 Q CA 2.097 58.121 55.803 0.368 0.000 0.843 24 Q CB -0.361 28.558 28.738 0.301 0.000 0.904 24 Q HN 0.232 nan 8.270 nan 0.000 0.420 25 V N 0.030 120.233 119.914 0.480 0.000 2.407 25 V HA -0.267 3.854 4.120 0.001 0.000 0.248 25 V C 2.204 178.588 176.094 0.483 0.000 1.055 25 V CA 2.123 64.724 62.300 0.502 0.000 1.049 25 V CB -1.039 30.994 31.823 0.350 0.000 0.662 25 V HN 0.460 nan 8.190 nan 0.000 0.455 26 T N 0.129 114.941 114.554 0.430 0.000 2.674 26 T HA -0.170 4.180 4.350 0.001 0.000 0.265 26 T C 1.699 176.541 174.700 0.237 0.000 1.039 26 T CA 1.902 64.180 62.100 0.296 0.000 1.150 26 T CB -0.427 68.431 68.868 -0.016 0.000 0.864 26 T HN 0.355 nan 8.240 nan 0.000 0.427 27 F N 0.534 120.644 119.950 0.267 0.000 2.126 27 F HA -0.091 4.436 4.527 0.001 0.000 0.299 27 F C 2.456 178.489 175.800 0.389 0.000 1.096 27 F CA 1.519 59.662 58.000 0.239 0.000 1.255 27 F CB -0.495 38.621 39.000 0.193 0.000 0.997 27 F HN 0.367 nan 8.300 nan 0.000 0.479 28 H N -2.206 117.218 119.070 0.590 0.000 2.326 28 H HA -0.239 4.318 4.556 0.001 0.000 0.301 28 H C 2.240 177.958 175.328 0.650 0.000 1.081 28 H CA 1.628 58.065 56.048 0.647 0.000 1.334 28 H CB -0.147 30.108 29.762 0.821 0.000 1.385 28 H HN 0.331 nan 8.280 nan 0.000 0.504 29 Y N 1.145 121.780 120.300 0.557 0.000 2.176 29 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 29 Y C 2.056 178.075 175.900 0.198 0.000 1.122 29 Y CA 1.615 59.929 58.100 0.356 0.000 1.128 29 Y CB -0.058 38.382 38.460 -0.034 0.000 1.005 29 Y HN 0.216 nan 8.280 nan 0.000 0.509 30 D N -0.327 120.268 120.400 0.325 0.000 2.149 30 D HA -0.115 4.526 4.640 0.001 0.000 0.201 30 D C 1.856 178.120 176.300 -0.060 0.000 0.972 30 D CA 1.134 55.201 54.000 0.112 0.000 0.835 30 D CB 0.079 40.904 40.800 0.042 0.000 0.966 30 D HN 0.287 nan 8.370 nan 0.000 0.476 31 K N -0.209 120.152 120.400 -0.064 0.000 2.102 31 K HA 0.067 4.387 4.320 0.001 0.000 0.206 31 K C 2.123 178.509 176.600 -0.357 0.000 1.031 31 K CA 0.636 56.794 56.287 -0.214 0.000 0.962 31 K CB -0.823 31.554 32.500 -0.205 0.000 0.811 31 K HN 0.289 nan 8.250 nan 0.000 0.453 32 H N 0.254 119.229 119.070 -0.159 0.000 2.276 32 H HA -0.070 4.487 4.556 0.000 0.000 0.301 32 H C 2.293 177.324 175.328 -0.495 0.000 1.073 32 H CA 1.604 57.400 56.048 -0.419 0.000 1.311 32 H CB -0.387 29.065 29.762 -0.517 0.000 1.379 32 H HN 0.435 nan 8.280 nan 0.000 0.494 33 H N -0.034 118.897 119.070 -0.231 0.000 2.293 33 H HA -0.093 4.463 4.556 0.000 0.000 0.300 33 H C 2.228 177.413 175.328 -0.238 0.000 1.082 33 H CA 0.790 56.688 56.048 -0.250 0.000 1.308 33 H CB 0.314 29.986 29.762 -0.151 0.000 1.375 33 H HN 0.068 nan 8.280 nan 0.000 0.495 34 M N 0.398 119.813 119.600 -0.308 0.000 2.213 34 M HA -0.086 4.395 4.480 0.001 0.000 0.263 34 M C 2.599 178.779 176.300 -0.200 0.000 1.062 34 M CA 1.093 56.213 55.300 -0.300 0.000 1.105 34 M CB -1.189 31.246 32.600 -0.276 0.000 1.385 34 M HN 0.472 nan 8.290 nan 0.000 0.417 35 G N -0.962 107.679 108.800 -0.266 0.000 2.440 35 G HA2 -0.255 3.705 3.960 0.001 0.000 0.218 35 G HA3 -0.255 3.705 3.960 0.001 0.000 0.218 35 G C 1.228 175.989 174.900 -0.232 0.000 1.154 35 G CA 0.743 45.668 45.100 -0.291 0.000 0.767 35 G HN 0.372 nan 8.290 nan 0.000 0.552 36 Y N 0.631 120.884 120.300 -0.079 0.000 2.181 36 Y HA -0.073 4.478 4.550 0.002 0.000 0.288 36 Y C 3.041 178.896 175.900 -0.074 0.000 1.146 36 Y CA 0.649 58.709 58.100 -0.065 0.000 1.164 36 Y CB -0.924 37.502 38.460 -0.057 0.000 0.982 36 Y HN 0.045 nan 8.280 nan 0.000 0.515 37 V N -0.648 119.306 119.914 0.067 0.000 2.287 37 V HA -0.331 3.790 4.120 0.001 0.000 0.248 37 V C 2.245 178.352 176.094 0.023 0.000 1.053 37 V CA 2.416 64.729 62.300 0.022 0.000 1.027 37 V CB -1.264 30.549 31.823 -0.017 0.000 0.646 37 V HN 0.434 nan 8.190 nan 0.000 0.447 38 T N -0.248 114.300 114.554 -0.010 0.000 2.635 38 T HA -0.247 4.103 4.350 0.001 0.000 0.267 38 T C 1.943 176.649 174.700 0.010 0.000 1.040 38 T CA 1.779 63.875 62.100 -0.008 0.000 1.156 38 T CB -0.262 68.580 68.868 -0.043 0.000 0.863 38 T HN 0.476 nan 8.240 nan 0.000 0.430 39 K N 0.289 120.694 120.400 0.007 0.000 2.097 39 K HA 0.009 4.329 4.320 0.001 0.000 0.205 39 K C 2.236 178.850 176.600 0.023 0.000 1.050 39 K CA 0.794 57.094 56.287 0.023 0.000 0.938 39 K CB -0.358 32.166 32.500 0.041 0.000 0.718 39 K HN 0.147 nan 8.250 nan 0.000 0.442 40 L N 1.966 123.188 121.223 -0.001 0.000 2.056 40 L HA -0.132 4.209 4.340 0.001 0.000 0.207 40 L C 1.604 178.501 176.870 0.044 0.000 1.078 40 L CA 1.693 56.490 54.840 -0.071 0.000 0.749 40 L CB -0.537 41.346 42.059 -0.293 0.000 0.901 40 L HN 0.114 nan 8.230 nan 0.000 0.433 41 N N 0.060 118.831 118.700 0.119 0.000 2.166 41 N HA -0.129 4.612 4.740 0.001 0.000 0.186 41 N C 1.828 177.408 175.510 0.117 0.000 1.019 41 N CA 1.469 54.633 53.050 0.189 0.000 0.856 41 N CB -0.369 38.205 38.487 0.145 0.000 0.993 41 N HN 0.514 nan 8.380 nan 0.000 0.426 42 A N 0.827 123.690 122.820 0.072 0.000 1.902 42 A HA 0.004 4.324 4.320 0.001 0.000 0.217 42 A C 2.342 179.961 177.584 0.059 0.000 1.181 42 A CA 1.922 53.991 52.037 0.054 0.000 0.623 42 A CB -0.772 18.249 19.000 0.036 0.000 0.818 42 A HN 0.317 nan 8.150 nan 0.000 0.443 43 A N -0.291 122.566 122.820 0.062 0.000 1.930 43 A HA 0.215 4.536 4.320 0.001 0.000 0.217 43 A C 2.445 180.082 177.584 0.088 0.000 1.175 43 A CA 1.882 53.956 52.037 0.062 0.000 0.627 43 A CB -0.858 18.170 19.000 0.046 0.000 0.815 43 A HN 1.030 nan 8.150 nan 0.000 0.443 44 A N 0.169 123.071 122.820 0.137 0.000 2.014 44 A HA -0.149 4.171 4.320 0.001 0.000 0.218 44 A C 1.880 179.529 177.584 0.107 0.000 1.163 44 A CA 1.797 53.942 52.037 0.181 0.000 0.652 44 A CB -0.708 18.504 19.000 0.353 0.000 0.808 44 A HN 0.599 nan 8.150 nan 0.000 0.449 45 N N 0.838 119.589 118.700 0.085 0.000 2.137 45 N HA -0.167 4.574 4.740 0.001 0.000 0.190 45 N C 1.579 177.115 175.510 0.042 0.000 1.017 45 N CA 2.211 55.293 53.050 0.053 0.000 0.859 45 N CB -0.191 38.324 38.487 0.045 0.000 1.002 45 N HN 0.458 nan 8.380 nan 0.000 0.428 46 S N -2.437 113.290 115.700 0.046 0.000 2.554 46 S HA 0.192 4.663 4.470 0.001 0.000 0.226 46 S C 0.097 174.721 174.600 0.040 0.000 0.980 46 S CA -0.634 57.588 58.200 0.037 0.000 0.939 46 S CB -0.050 63.170 63.200 0.033 0.000 0.832 46 S HN 0.259 nan 8.310 nan 0.000 0.486 47 N N 1.696 120.426 118.700 0.051 0.000 2.690 47 N HA 0.421 5.162 4.740 0.001 0.000 0.255 47 N C -2.645 172.899 175.510 0.056 0.000 1.195 47 N CA -2.047 51.035 53.050 0.053 0.000 0.790 47 N CB 1.708 40.232 38.487 0.063 0.000 1.216 47 N HN -0.088 nan 8.380 nan 0.000 0.528 48 P HA -0.087 nan 4.420 nan 0.000 0.216 48 P C 1.043 178.362 177.300 0.032 0.000 1.150 48 P CA 1.175 64.291 63.100 0.027 0.000 0.837 48 P CB 0.354 32.064 31.700 0.017 0.000 0.786 49 A N -0.397 122.446 122.820 0.039 0.000 1.877 49 A HA -0.197 4.123 4.320 0.001 0.000 0.216 49 A C 2.162 179.788 177.584 0.070 0.000 1.186 49 A CA 1.701 53.765 52.037 0.045 0.000 0.620 49 A CB -1.693 17.332 19.000 0.041 0.000 0.822 49 A HN 0.185 nan 8.150 nan 0.000 0.443 50 L N -0.116 121.163 121.223 0.094 0.000 2.042 50 L HA -0.091 4.249 4.340 0.001 0.000 0.210 50 L C 2.626 179.638 176.870 0.236 0.000 1.076 50 L CA 2.329 57.261 54.840 0.153 0.000 0.749 50 L CB -0.785 41.361 42.059 0.145 0.000 0.893 50 L HN 0.345 nan 8.230 nan 0.000 0.432 51 A N -0.654 122.260 122.820 0.156 0.000 2.024 51 A HA -0.050 4.271 4.320 0.001 0.000 0.220 51 A C 2.285 179.796 177.584 -0.122 0.000 1.164 51 A CA 1.555 53.610 52.037 0.030 0.000 0.643 51 A CB -0.988 18.007 19.000 -0.008 0.000 0.806 51 A HN 0.582 nan 8.150 nan 0.000 0.451 52 A N -0.872 121.936 122.820 -0.020 0.000 2.218 52 A HA 0.188 4.508 4.320 0.001 0.000 0.209 52 A C 0.941 178.532 177.584 0.012 0.000 1.168 52 A CA 0.088 52.107 52.037 -0.032 0.000 0.804 52 A CB -0.045 18.951 19.000 -0.006 0.000 0.834 52 A HN 0.467 nan 8.150 nan 0.000 0.482 53 K N 1.338 121.793 120.400 0.092 0.000 2.143 53 K HA 0.362 4.683 4.320 0.001 0.000 0.272 53 K C 0.353 177.081 176.600 0.214 0.000 1.001 53 K CA -0.054 56.318 56.287 0.141 0.000 0.915 53 K CB 1.271 33.872 32.500 0.167 0.000 1.047 53 K HN 0.364 nan 8.250 nan 0.000 0.458 54 S N 0.645 116.443 115.700 0.164 0.000 2.584 54 S HA 0.011 4.482 4.470 0.001 0.000 0.270 54 S C 1.469 176.215 174.600 0.243 0.000 1.346 54 S CA -0.826 57.498 58.200 0.206 0.000 1.018 54 S CB 0.969 64.247 63.200 0.130 0.000 0.899 54 S HN 0.342 nan 8.310 nan 0.000 0.542 55 V N 2.096 122.166 119.914 0.261 0.000 2.324 55 V HA -0.203 3.918 4.120 0.001 0.000 0.250 55 V C 2.722 178.842 176.094 0.044 0.000 1.060 55 V CA 2.435 64.811 62.300 0.127 0.000 1.042 55 V CB -1.200 30.721 31.823 0.162 0.000 0.650 55 V HN 0.937 nan 8.190 nan 0.000 0.450 56 E N -0.319 119.922 120.200 0.067 0.000 2.077 56 E HA -0.243 4.107 4.350 0.001 0.000 0.193 56 E C 2.246 178.829 176.600 -0.029 0.000 0.989 56 E CA 1.393 57.773 56.400 -0.033 0.000 0.800 56 E CB -0.159 29.544 29.700 0.004 0.000 0.746 56 E HN 0.699 nan 8.360 nan 0.000 0.452 57 E N 0.697 120.913 120.200 0.027 0.000 2.085 57 E HA -0.199 4.152 4.350 0.001 0.000 0.194 57 E C 2.116 178.738 176.600 0.037 0.000 0.994 57 E CA 0.990 57.410 56.400 0.033 0.000 0.801 57 E CB -0.127 29.607 29.700 0.057 0.000 0.743 57 E HN 0.256 nan 8.360 nan 0.000 0.453 58 I N 0.858 121.453 120.570 0.042 0.000 2.142 58 I HA -0.296 3.874 4.170 0.001 0.000 0.240 58 I C 2.333 178.484 176.117 0.057 0.000 1.078 58 I CA 1.134 62.455 61.300 0.035 0.000 1.343 58 I CB -0.280 37.710 38.000 -0.017 0.000 1.046 58 I HN 0.106 nan 8.210 nan 0.000 0.405 59 I N 0.312 120.870 120.570 -0.020 0.000 2.194 59 I HA -0.327 3.844 4.170 0.001 0.000 0.246 59 I C 2.633 178.855 176.117 0.175 0.000 1.093 59 I CA 1.555 62.872 61.300 0.027 0.000 1.355 59 I CB -0.418 37.457 38.000 -0.209 0.000 1.046 59 I HN 0.186 nan 8.210 nan 0.000 0.413 60 R N -0.218 120.308 120.500 0.044 0.000 2.153 60 R HA -0.052 4.289 4.340 0.001 0.000 0.218 60 R C 2.072 178.388 176.300 0.027 0.000 1.072 60 R CA 1.787 57.896 56.100 0.016 0.000 0.990 60 R CB -0.119 30.167 30.300 -0.023 0.000 0.889 60 R HN 0.523 nan 8.270 nan 0.000 0.452 61 T N -2.973 111.612 114.554 0.052 0.000 2.964 61 T HA 0.169 4.520 4.350 0.001 0.000 0.249 61 T C 0.660 175.390 174.700 0.050 0.000 1.000 61 T CA -0.342 61.779 62.100 0.037 0.000 0.992 61 T CB 0.550 69.438 68.868 0.032 0.000 1.087 61 T HN -0.160 nan 8.240 nan 0.000 0.489 62 E N 1.422 121.684 120.200 0.104 0.000 2.280 62 E HA 0.600 4.951 4.350 0.001 0.000 0.264 62 E C -0.399 176.270 176.600 0.115 0.000 1.064 62 E CA -0.477 55.992 56.400 0.114 0.000 0.900 62 E CB 1.202 30.983 29.700 0.136 0.000 1.123 62 E HN 0.217 nan 8.360 nan 0.000 0.418 63 K N -0.465 119.983 120.400 0.081 0.000 2.444 63 K HA 0.612 4.933 4.320 0.001 0.000 0.252 63 K C 0.329 176.987 176.600 0.097 0.000 0.993 63 K CA -0.344 55.952 56.287 0.015 0.000 0.847 63 K CB 1.775 34.251 32.500 -0.040 0.000 1.340 63 K HN 0.719 nan 8.250 nan 0.000 0.446 64 G N 1.279 110.127 108.800 0.080 0.000 2.562 64 G HA2 -0.241 3.720 3.960 0.001 0.000 0.250 64 G HA3 -0.241 3.720 3.960 0.001 0.000 0.250 64 G C -1.933 173.070 174.900 0.171 0.000 1.269 64 G CA -0.138 45.026 45.100 0.108 0.000 0.919 64 G HN 0.406 nan 8.290 nan 0.000 0.574 65 P HA -0.046 nan 4.420 nan 0.000 0.216 65 P C 2.125 179.489 177.300 0.107 0.000 1.150 65 P CA 1.793 64.967 63.100 0.124 0.000 0.843 65 P CB 0.001 31.759 31.700 0.096 0.000 0.787 66 I N -1.730 118.896 120.570 0.093 0.000 2.252 66 I HA -0.171 3.999 4.170 0.001 0.000 0.245 66 I C 2.235 178.372 176.117 0.032 0.000 1.102 66 I CA 1.036 62.364 61.300 0.046 0.000 1.385 66 I CB -1.708 36.317 38.000 0.041 0.000 1.064 66 I HN -0.060 nan 8.210 nan 0.000 0.414 67 F N 2.814 122.752 119.950 -0.021 0.000 2.091 67 F HA -0.287 4.241 4.527 0.001 0.000 0.299 67 F C 2.293 178.070 175.800 -0.038 0.000 1.103 67 F CA 1.844 59.824 58.000 -0.033 0.000 1.228 67 F CB -0.416 38.573 39.000 -0.018 0.000 0.984 67 F HN 0.114 nan 8.300 nan 0.000 0.477 68 N N 0.992 119.716 118.700 0.040 0.000 2.149 68 N HA -0.184 4.556 4.740 0.001 0.000 0.188 68 N C 2.001 177.355 175.510 -0.260 0.000 1.019 68 N CA 1.785 54.799 53.050 -0.060 0.000 0.857 68 N CB -0.657 37.921 38.487 0.151 0.000 0.997 68 N HN 0.388 nan 8.380 nan 0.000 0.426 69 L N 0.456 121.576 121.223 -0.172 0.000 1.994 69 L HA -0.114 4.227 4.340 0.001 0.000 0.208 69 L C 2.466 179.167 176.870 -0.282 0.000 1.071 69 L CA 1.378 56.112 54.840 -0.176 0.000 0.745 69 L CB -0.654 41.369 42.059 -0.060 0.000 0.892 69 L HN 0.113 nan 8.230 nan 0.000 0.431 70 A N 0.039 122.670 122.820 -0.316 0.000 1.902 70 A HA -0.173 4.147 4.320 0.001 0.000 0.217 70 A C 2.541 179.928 177.584 -0.328 0.000 1.181 70 A CA 1.804 53.656 52.037 -0.309 0.000 0.623 70 A CB -0.800 18.025 19.000 -0.292 0.000 0.818 70 A HN 0.416 nan 8.150 nan 0.000 0.443 71 A N -1.043 121.425 122.820 -0.587 0.000 1.883 71 A HA -0.231 4.090 4.320 0.001 0.000 0.217 71 A C 2.126 179.506 177.584 -0.340 0.000 1.186 71 A CA 1.784 53.470 52.037 -0.586 0.000 0.624 71 A CB -0.562 17.824 19.000 -1.022 0.000 0.822 71 A HN 0.513 nan 8.150 nan 0.000 0.444 72 Q N -0.441 119.114 119.800 -0.408 0.000 2.124 72 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 72 Q C 2.147 178.074 176.000 -0.121 0.000 0.977 72 Q CA 1.350 56.922 55.803 -0.385 0.000 0.850 72 Q CB -0.448 27.602 28.738 -1.147 0.000 0.901 72 Q HN 0.798 nan 8.270 nan 0.000 0.429 73 I N -0.031 120.479 120.570 -0.100 0.000 2.127 73 I HA -0.288 3.883 4.170 0.001 0.000 0.241 73 I C 2.239 178.471 176.117 0.192 0.000 1.075 73 I CA 1.349 62.739 61.300 0.151 0.000 1.334 73 I CB -0.397 37.672 38.000 0.115 0.000 1.040 73 I HN 0.081 nan 8.210 nan 0.000 0.405 74 F N 2.035 121.965 119.950 -0.033 0.000 2.134 74 F HA -0.240 4.287 4.527 0.001 0.000 0.299 74 F C 2.345 178.128 175.800 -0.028 0.000 1.097 74 F CA 1.658 59.658 58.000 0.001 0.000 1.264 74 F CB -0.281 38.680 39.000 -0.066 0.000 1.001 74 F HN 0.061 nan 8.300 nan 0.000 0.479 75 N N 0.046 118.756 118.700 0.017 0.000 2.104 75 N HA -0.199 4.542 4.740 0.001 0.000 0.190 75 N C 1.589 176.792 175.510 -0.511 0.000 1.024 75 N CA 1.944 54.716 53.050 -0.463 0.000 0.853 75 N CB -0.856 36.758 38.487 -1.455 0.000 1.008 75 N HN 0.450 nan 8.380 nan 0.000 0.424 76 H N 0.457 119.302 119.070 -0.374 0.000 2.357 76 H HA 0.090 4.647 4.556 0.001 0.000 0.301 76 H C 1.673 176.753 175.328 -0.414 0.000 1.082 76 H CA 1.073 56.815 56.048 -0.510 0.000 1.342 76 H CB -0.076 29.011 29.762 -1.125 0.000 1.389 76 H HN 0.197 nan 8.280 nan 0.000 0.511 77 N N 0.158 118.850 118.700 -0.014 0.000 2.069 77 N HA -0.180 4.561 4.740 0.001 0.000 0.191 77 N C 1.706 177.230 175.510 0.024 0.000 1.031 77 N CA 1.096 54.251 53.050 0.174 0.000 0.852 77 N CB -0.653 37.906 38.487 0.121 0.000 1.018 77 N HN 0.244 nan 8.380 nan 0.000 0.423 78 F N 0.552 120.350 119.950 -0.253 0.000 2.146 78 F HA -0.171 4.357 4.527 0.000 0.000 0.298 78 F C 2.341 178.090 175.800 -0.084 0.000 1.096 78 F CA 0.875 58.765 58.000 -0.184 0.000 1.275 78 F CB -0.510 38.383 39.000 -0.177 0.000 1.008 78 F HN 0.031 nan 8.300 nan 0.000 0.480 79 Y N -0.450 119.766 120.300 -0.140 0.000 2.081 79 Y HA -0.304 4.246 4.550 0.000 0.000 0.280 79 Y C 1.994 177.824 175.900 -0.118 0.000 1.163 79 Y CA 1.891 59.878 58.100 -0.189 0.000 1.135 79 Y CB -1.246 37.004 38.460 -0.350 0.000 0.970 79 Y HN 0.164 nan 8.280 nan 0.000 0.498 80 W N 0.640 121.891 121.300 -0.082 0.000 2.358 80 W HA -0.165 4.494 4.660 -0.000 0.000 0.303 80 W C 2.296 178.729 176.519 -0.142 0.000 1.208 80 W CA 0.793 58.063 57.345 -0.125 0.000 1.274 80 W CB -0.260 29.090 29.460 -0.184 0.000 1.138 80 W HN -0.000 nan 8.180 nan 0.000 0.515 81 E N 0.142 120.257 120.200 -0.142 0.000 2.268 81 E HA -0.110 4.240 4.350 0.001 0.000 0.195 81 E C 1.871 178.075 176.600 -0.659 0.000 0.995 81 E CA 0.990 57.099 56.400 -0.486 0.000 0.836 81 E CB -0.466 28.717 29.700 -0.861 0.000 0.763 81 E HN 0.158 nan 8.360 nan 0.000 0.491 82 S N 0.111 115.522 115.700 -0.481 0.000 2.607 82 S HA 0.086 4.557 4.470 0.001 0.000 0.224 82 S C 0.853 175.326 174.600 -0.212 0.000 0.969 82 S CA 0.415 58.471 58.200 -0.241 0.000 0.927 82 S CB 0.067 63.271 63.200 0.007 0.000 0.772 82 S HN 0.164 nan 8.310 nan 0.000 0.533 83 M N 0.156 119.679 119.600 -0.130 0.000 2.572 83 M HA 0.512 4.993 4.480 0.001 0.000 0.299 83 M C -0.587 175.668 176.300 -0.075 0.000 1.205 83 M CA -0.414 54.775 55.300 -0.186 0.000 0.876 83 M CB 2.442 34.942 32.600 -0.168 0.000 1.728 83 M HN -0.033 nan 8.290 nan 0.000 0.458 84 S N 0.485 116.004 115.700 -0.302 0.000 2.537 84 S HA 0.547 5.017 4.470 0.001 0.000 0.271 84 S C -2.463 171.903 174.600 -0.390 0.000 1.148 84 S CA -1.122 56.902 58.200 -0.292 0.000 0.868 84 S CB 1.826 64.974 63.200 -0.087 0.000 1.115 84 S HN 0.524 nan 8.310 nan 0.000 0.461 85 P HA 0.024 nan 4.420 nan 0.000 0.225 85 P C 0.215 177.427 177.300 -0.147 0.000 1.148 85 P CA 0.879 63.819 63.100 -0.265 0.000 0.779 85 P CB -0.094 31.491 31.700 -0.192 0.000 0.780 86 N N -0.234 118.401 118.700 -0.107 0.000 2.273 86 N HA 0.114 4.855 4.740 0.001 0.000 0.231 86 N C 1.054 176.531 175.510 -0.053 0.000 1.134 86 N CA 0.093 53.108 53.050 -0.058 0.000 0.856 86 N CB 0.737 39.212 38.487 -0.020 0.000 1.068 86 N HN 0.125 nan 8.380 nan 0.000 0.510 87 G N -0.543 108.189 108.800 -0.112 0.000 2.525 87 G HA2 0.583 4.544 3.960 0.001 0.000 0.287 87 G HA3 0.583 4.544 3.960 0.001 0.000 0.287 87 G C 0.457 175.307 174.900 -0.083 0.000 1.350 87 G CA 0.263 45.278 45.100 -0.142 0.000 1.039 87 G HN 0.295 nan 8.290 nan 0.000 0.513 88 G N -2.581 106.166 108.800 -0.088 0.000 2.631 88 G HA2 0.505 4.466 3.960 0.001 0.000 0.504 88 G HA3 0.505 4.466 3.960 0.001 0.000 0.504 88 G C 0.831 175.889 174.900 0.264 0.000 1.306 88 G CA 0.410 45.549 45.100 0.065 0.000 0.897 88 G HN 2.761 nan 8.290 nan 0.000 0.520 89 G N -0.846 108.083 108.800 0.215 0.000 2.575 89 G HA2 0.106 4.067 3.960 0.001 0.000 0.267 89 G HA3 0.106 4.067 3.960 0.001 0.000 0.267 89 G C -0.007 174.946 174.900 0.088 0.000 1.264 89 G CA 1.071 46.236 45.100 0.109 0.000 0.935 89 G HN 1.539 nan 8.290 nan 0.000 0.568 90 E N 1.292 121.291 120.200 -0.334 0.000 2.235 90 E HA 0.557 4.908 4.350 0.001 0.000 0.265 90 E C -2.160 173.801 176.600 -1.065 0.000 0.940 90 E CA -1.589 54.210 56.400 -1.003 0.000 0.819 90 E CB 2.175 31.179 29.700 -1.159 0.000 1.206 90 E HN 0.460 nan 8.360 nan 0.000 0.409 91 P HA 0.088 nan 4.420 nan 0.000 0.277 91 P C -0.772 176.222 177.300 -0.511 0.000 1.271 91 P CA -0.363 62.145 63.100 -0.987 0.000 0.795 91 P CB 0.932 32.015 31.700 -1.030 0.000 1.101 92 S N -2.519 113.013 115.700 -0.280 0.000 2.811 92 S HA 0.763 5.233 4.470 0.001 0.000 0.311 92 S C 0.534 175.068 174.600 -0.111 0.000 1.152 92 S CA -0.009 58.083 58.200 -0.179 0.000 0.864 92 S CB 0.854 63.981 63.200 -0.122 0.000 1.226 92 S HN 0.901 nan 8.310 nan 0.000 0.541 93 G N 1.552 110.310 108.800 -0.070 0.000 2.574 93 G HA2 -0.330 3.630 3.960 0.001 0.000 0.286 93 G HA3 -0.330 3.630 3.960 0.001 0.000 0.286 93 G C 0.486 175.376 174.900 -0.018 0.000 1.212 93 G CA 0.729 45.814 45.100 -0.025 0.000 0.979 93 G HN 0.875 nan 8.290 nan 0.000 0.557 94 K N -0.562 119.863 120.400 0.043 0.000 2.026 94 K HA 0.051 4.372 4.320 0.001 0.000 0.208 94 K C 2.647 179.239 176.600 -0.014 0.000 1.048 94 K CA 1.609 57.967 56.287 0.118 0.000 0.929 94 K CB -0.293 32.374 32.500 0.278 0.000 0.713 94 K HN 0.299 nan 8.250 nan 0.000 0.439 95 L N 0.883 122.020 121.223 -0.143 0.000 2.083 95 L HA -0.103 4.237 4.340 0.001 0.000 0.209 95 L C 2.130 178.787 176.870 -0.356 0.000 1.083 95 L CA 1.724 56.285 54.840 -0.465 0.000 0.752 95 L CB -0.641 41.254 42.059 -0.274 0.000 0.899 95 L HN 0.156 nan 8.230 nan 0.000 0.433 96 A N -1.122 121.551 122.820 -0.244 0.000 1.898 96 A HA -0.199 4.121 4.320 0.001 0.000 0.216 96 A C 2.232 179.738 177.584 -0.129 0.000 1.181 96 A CA 1.595 53.501 52.037 -0.219 0.000 0.620 96 A CB -0.579 18.287 19.000 -0.224 0.000 0.819 96 A HN 0.459 nan 8.150 nan 0.000 0.442 97 E N 0.073 120.214 120.200 -0.098 0.000 2.072 97 E HA -0.023 4.327 4.350 0.001 0.000 0.191 97 E C 2.121 178.696 176.600 -0.043 0.000 0.985 97 E CA 1.369 57.742 56.400 -0.045 0.000 0.801 97 E CB -0.452 29.242 29.700 -0.011 0.000 0.750 97 E HN 0.489 nan 8.360 nan 0.000 0.452 98 A N 0.362 123.118 122.820 -0.107 0.000 1.930 98 A HA -0.129 4.192 4.320 0.001 0.000 0.217 98 A C 2.304 179.840 177.584 -0.079 0.000 1.175 98 A CA 1.209 53.179 52.037 -0.110 0.000 0.627 98 A CB -0.606 18.188 19.000 -0.343 0.000 0.815 98 A HN 0.294 nan 8.150 nan 0.000 0.443 99 I N -0.928 119.589 120.570 -0.088 0.000 2.179 99 I HA -0.283 3.887 4.170 0.001 0.000 0.242 99 I C 2.810 179.050 176.117 0.204 0.000 1.088 99 I CA 1.451 62.807 61.300 0.094 0.000 1.357 99 I CB -0.397 37.566 38.000 -0.061 0.000 1.051 99 I HN 0.326 nan 8.210 nan 0.000 0.409 100 R N 0.684 121.243 120.500 0.098 0.000 2.091 100 R HA -0.169 4.171 4.340 0.001 0.000 0.238 100 R C 2.306 178.647 176.300 0.068 0.000 1.136 100 R CA 1.661 57.820 56.100 0.098 0.000 0.959 100 R CB -0.467 29.865 30.300 0.052 0.000 0.856 100 R HN 0.372 nan 8.270 nan 0.000 0.437 101 A N -0.287 122.549 122.820 0.027 0.000 2.119 101 A HA -0.035 4.285 4.320 0.001 0.000 0.217 101 A C 1.936 179.491 177.584 -0.048 0.000 1.153 101 A CA 1.216 53.255 52.037 0.002 0.000 0.692 101 A CB 0.045 19.051 19.000 0.010 0.000 0.799 101 A HN 0.183 nan 8.150 nan 0.000 0.458 102 S N -1.978 113.655 115.700 -0.111 0.000 2.499 102 S HA 0.238 4.708 4.470 0.001 0.000 0.225 102 S C 0.877 175.161 174.600 -0.526 0.000 1.050 102 S CA 0.387 58.366 58.200 -0.367 0.000 0.928 102 S CB -0.124 62.721 63.200 -0.592 0.000 0.803 102 S HN 0.568 nan 8.310 nan 0.000 0.506 103 F N 0.357 120.350 119.950 0.071 0.000 2.746 103 F HA 0.399 4.927 4.527 0.001 0.000 0.313 103 F C 1.873 177.717 175.800 0.073 0.000 1.095 103 F CA 0.322 58.381 58.000 0.099 0.000 1.224 103 F CB 0.381 39.476 39.000 0.159 0.000 1.060 103 F HN 0.296 nan 8.300 nan 0.000 0.584 104 G N 0.514 109.427 108.800 0.188 0.000 2.317 104 G HA2 -0.222 3.738 3.960 0.001 0.000 0.227 104 G HA3 -0.222 3.738 3.960 0.001 0.000 0.227 104 G C 0.320 175.297 174.900 0.129 0.000 1.042 104 G CA 0.236 45.411 45.100 0.126 0.000 0.623 104 G HN 0.814 nan 8.290 nan 0.000 0.509 105 S N -1.594 114.212 115.700 0.178 0.000 2.595 105 S HA 0.616 5.086 4.470 0.001 0.000 0.270 105 S C 0.257 174.969 174.600 0.186 0.000 1.145 105 S CA 0.371 58.661 58.200 0.151 0.000 0.825 105 S CB 0.898 64.161 63.200 0.104 0.000 1.107 105 S HN 1.225 nan 8.310 nan 0.000 0.461 106 F N 1.988 121.962 119.950 0.040 0.000 2.134 106 F HA 0.133 4.660 4.527 0.001 0.000 0.299 106 F C 2.526 178.339 175.800 0.023 0.000 1.097 106 F CA 2.212 60.235 58.000 0.038 0.000 1.264 106 F CB -0.813 38.150 39.000 -0.062 0.000 1.001 106 F HN 0.865 nan 8.300 nan 0.000 0.479 107 A N 0.023 122.864 122.820 0.034 0.000 1.908 107 A HA -0.281 4.040 4.320 0.001 0.000 0.218 107 A C 2.152 179.629 177.584 -0.177 0.000 1.181 107 A CA 2.132 54.110 52.037 -0.098 0.000 0.627 107 A CB -0.821 18.174 19.000 -0.008 0.000 0.818 107 A HN 0.380 nan 8.150 nan 0.000 0.445 108 K N -0.856 119.507 120.400 -0.062 0.000 2.057 108 K HA -0.107 4.214 4.320 0.001 0.000 0.207 108 K C 1.610 178.144 176.600 -0.110 0.000 1.049 108 K CA 1.635 57.909 56.287 -0.022 0.000 0.931 108 K CB -0.606 31.957 32.500 0.106 0.000 0.714 108 K HN 0.456 nan 8.250 nan 0.000 0.440 109 F N 1.484 121.216 119.950 -0.362 0.000 2.095 109 F HA -0.197 4.331 4.527 0.001 0.000 0.298 109 F C 1.956 177.471 175.800 -0.475 0.000 1.104 109 F CA 2.130 59.673 58.000 -0.762 0.000 1.232 109 F CB -0.483 37.870 39.000 -1.077 0.000 0.987 109 F HN 0.017 nan 8.300 nan 0.000 0.475 110 K N 0.412 120.140 120.400 -1.121 0.000 2.057 110 K HA -0.260 4.060 4.320 0.001 0.000 0.207 110 K C 2.286 178.564 176.600 -0.536 0.000 1.049 110 K CA 1.800 57.371 56.287 -1.194 0.000 0.931 110 K CB -0.472 31.224 32.500 -1.339 0.000 0.714 110 K HN 0.582 nan 8.250 nan 0.000 0.440 111 E N 0.655 120.636 120.200 -0.365 0.000 2.031 111 E HA -0.273 4.078 4.350 0.001 0.000 0.193 111 E C 1.995 178.543 176.600 -0.086 0.000 0.994 111 E CA 1.598 57.901 56.400 -0.162 0.000 0.800 111 E CB -0.060 29.575 29.700 -0.109 0.000 0.752 111 E HN 0.429 nan 8.360 nan 0.000 0.447 112 E N -0.634 119.509 120.200 -0.095 0.000 2.085 112 E HA -0.215 4.135 4.350 0.001 0.000 0.194 112 E C 1.910 178.514 176.600 0.006 0.000 0.994 112 E CA 1.223 57.619 56.400 -0.007 0.000 0.801 112 E CB -0.230 29.515 29.700 0.075 0.000 0.743 112 E HN 0.307 nan 8.360 nan 0.000 0.453 113 F N 1.039 120.860 119.950 -0.215 0.000 2.113 113 F HA -0.142 4.385 4.527 0.001 0.000 0.297 113 F C 2.329 178.124 175.800 -0.009 0.000 1.103 113 F CA 1.844 59.776 58.000 -0.113 0.000 1.248 113 F CB -0.562 38.282 39.000 -0.260 0.000 0.999 113 F HN -0.033 nan 8.300 nan 0.000 0.475 114 T N 0.284 115.040 114.554 0.338 0.000 2.684 114 T HA -0.253 4.098 4.350 0.001 0.000 0.267 114 T C 1.732 176.450 174.700 0.030 0.000 1.036 114 T CA 2.025 64.275 62.100 0.250 0.000 1.148 114 T CB -0.690 68.352 68.868 0.290 0.000 0.863 114 T HN 0.405 nan 8.240 nan 0.000 0.436 115 N N 0.756 119.460 118.700 0.006 0.000 2.166 115 N HA -0.029 4.711 4.740 0.001 0.000 0.186 115 N C 2.211 177.691 175.510 -0.049 0.000 1.019 115 N CA 0.827 53.867 53.050 -0.017 0.000 0.856 115 N CB -0.165 38.319 38.487 -0.005 0.000 0.993 115 N HN 0.376 nan 8.380 nan 0.000 0.426 116 A N 1.194 123.956 122.820 -0.096 0.000 1.873 116 A HA 0.023 4.343 4.320 0.001 0.000 0.215 116 A C 2.313 179.789 177.584 -0.180 0.000 1.186 116 A CA 1.607 53.565 52.037 -0.131 0.000 0.616 116 A CB -0.764 18.119 19.000 -0.195 0.000 0.823 116 A HN 0.337 nan 8.150 nan 0.000 0.442 117 A N -0.756 121.869 122.820 -0.325 0.000 1.898 117 A HA 0.044 4.365 4.320 0.001 0.000 0.216 117 A C 2.203 179.687 177.584 -0.166 0.000 1.181 117 A CA 1.772 53.611 52.037 -0.330 0.000 0.620 117 A CB -0.778 17.951 19.000 -0.453 0.000 0.819 117 A HN 0.372 nan 8.150 nan 0.000 0.442 118 V N -0.497 119.347 119.914 -0.117 0.000 2.488 118 V HA -0.060 4.061 4.120 0.001 0.000 0.246 118 V C 2.620 178.695 176.094 -0.032 0.000 1.046 118 V CA 1.717 63.971 62.300 -0.078 0.000 1.053 118 V CB -0.866 30.924 31.823 -0.055 0.000 0.679 118 V HN 0.604 nan 8.190 nan 0.000 0.458 119 G N -1.679 107.110 108.800 -0.019 0.000 2.623 119 G HA2 -0.141 3.820 3.960 0.001 0.000 0.214 119 G HA3 -0.141 3.820 3.960 0.001 0.000 0.214 119 G C 0.554 175.476 174.900 0.038 0.000 1.138 119 G CA -0.107 44.998 45.100 0.008 0.000 0.794 119 G HN 0.598 nan 8.290 nan 0.000 0.535 120 H N -0.248 118.796 119.070 -0.044 0.000 3.070 120 H HA 0.229 4.785 4.556 0.000 0.000 0.313 120 H C -0.776 174.571 175.328 0.032 0.000 0.997 120 H CA -0.460 55.576 56.048 -0.019 0.000 1.438 120 H CB 0.085 29.810 29.762 -0.062 0.000 1.455 120 H HN 0.015 nan 8.280 nan 0.000 0.575 121 F N 5.576 125.273 119.950 -0.421 0.000 2.404 121 F HA 0.410 4.938 4.527 0.001 0.000 0.345 121 F C 1.004 176.727 175.800 -0.129 0.000 1.110 121 F CA 0.988 58.849 58.000 -0.231 0.000 1.130 121 F CB 0.219 39.080 39.000 -0.232 0.000 1.129 121 F HN 0.931 nan 8.300 nan 0.000 0.500 122 G N 3.285 111.674 108.800 -0.684 0.000 2.598 122 G HA2 -0.204 3.756 3.960 0.001 0.000 0.244 122 G HA3 -0.204 3.756 3.960 0.001 0.000 0.244 122 G C -0.778 173.972 174.900 -0.250 0.000 1.302 122 G CA -0.397 44.452 45.100 -0.419 0.000 0.903 122 G HN 0.864 nan 8.290 nan 0.000 0.575 123 S N 0.817 116.211 115.700 -0.510 0.000 2.513 123 S HA 0.707 5.177 4.470 0.001 0.000 0.276 123 S C 0.785 174.976 174.600 -0.683 0.000 1.254 123 S CA 0.736 58.320 58.200 -1.027 0.000 1.053 123 S CB 1.061 63.021 63.200 -2.067 0.000 0.958 123 S HN 2.034 nan 8.310 nan 0.000 0.491 124 G N 1.487 109.924 108.800 -0.606 0.000 2.435 124 G HA2 0.558 4.519 3.960 0.001 0.000 0.296 124 G HA3 0.558 4.519 3.960 0.001 0.000 0.296 124 G C -2.550 171.950 174.900 -0.667 0.000 1.240 124 G CA -0.825 44.006 45.100 -0.447 0.000 0.872 124 G HN 0.572 nan 8.290 nan 0.000 0.480 125 W N -0.142 120.899 121.300 -0.432 0.000 3.274 125 W HA 0.705 5.366 4.660 0.002 0.000 0.327 125 W C -0.043 176.197 176.519 -0.464 0.000 1.172 125 W CA -0.464 56.627 57.345 -0.424 0.000 1.217 125 W CB 2.344 31.607 29.460 -0.327 0.000 1.376 125 W HN 0.833 nan 8.180 nan 0.000 0.507 126 A N 2.427 125.021 122.820 -0.376 0.000 2.292 126 A HA 0.866 5.187 4.320 0.001 0.000 0.319 126 A C -1.700 175.741 177.584 -0.239 0.000 1.206 126 A CA -0.424 51.359 52.037 -0.423 0.000 0.835 126 A CB 0.476 18.919 19.000 -0.927 0.000 1.164 126 A HN 0.645 nan 8.150 nan 0.000 0.505 127 W N 1.285 122.700 121.300 0.192 0.000 2.781 127 W HA 0.583 5.244 4.660 0.001 0.000 0.345 127 W C -0.587 176.354 176.519 0.703 0.000 1.085 127 W CA -0.694 56.959 57.345 0.512 0.000 1.198 127 W CB 1.760 31.504 29.460 0.474 0.000 1.423 127 W HN 0.527 nan 8.180 nan 0.000 0.532 128 L N 4.468 126.297 121.223 1.010 0.000 2.282 128 L HA 0.783 5.124 4.340 0.001 0.000 0.288 128 L C -0.424 176.834 176.870 0.646 0.000 1.033 128 L CA -0.861 54.464 54.840 0.809 0.000 0.807 128 L CB 0.580 43.041 42.059 0.671 0.000 1.209 128 L HN 0.324 nan 8.230 nan 0.000 0.423 129 V N 2.378 122.585 119.914 0.488 0.000 3.040 129 V HA 0.646 4.767 4.120 0.001 0.000 0.312 129 V C -0.947 175.282 176.094 0.226 0.000 1.115 129 V CA -0.785 61.681 62.300 0.277 0.000 0.998 129 V CB 1.761 33.596 31.823 0.021 0.000 1.042 129 V HN 0.909 nan 8.190 nan 0.000 0.433 130 Q N 1.412 121.308 119.800 0.159 0.000 2.316 130 Q HA 0.300 4.640 4.340 0.001 0.000 0.264 130 Q C -0.992 175.029 176.000 0.035 0.000 0.987 130 Q CA -0.608 55.279 55.803 0.141 0.000 0.852 130 Q CB 1.727 30.592 28.738 0.211 0.000 1.287 130 Q HN 0.971 nan 8.270 nan 0.000 0.448 131 D N 2.521 122.932 120.400 0.019 0.000 2.382 131 D HA -0.034 4.607 4.640 0.001 0.000 0.259 131 D C 0.872 177.165 176.300 -0.010 0.000 1.224 131 D CA 0.320 54.308 54.000 -0.020 0.000 0.894 131 D CB 1.301 42.091 40.800 -0.017 0.000 1.127 131 D HN 0.744 nan 8.370 nan 0.000 0.487 132 T N 0.220 114.756 114.554 -0.031 0.000 3.085 132 T HA -0.060 4.291 4.350 0.001 0.000 0.263 132 T C 1.504 176.187 174.700 -0.029 0.000 1.127 132 T CA 0.827 62.909 62.100 -0.030 0.000 1.103 132 T CB 0.105 68.949 68.868 -0.041 0.000 0.921 132 T HN 0.281 nan 8.240 nan 0.000 0.510 133 T N 2.418 116.956 114.554 -0.027 0.000 2.837 133 T HA -0.019 4.331 4.350 0.001 0.000 0.248 133 T C 2.405 177.096 174.700 -0.015 0.000 1.033 133 T CA 1.647 63.734 62.100 -0.022 0.000 1.150 133 T CB -0.707 68.147 68.868 -0.023 0.000 0.865 133 T HN 0.705 nan 8.240 nan 0.000 0.425 134 T N -0.473 114.074 114.554 -0.011 0.000 3.043 134 T HA 0.082 4.433 4.350 0.001 0.000 0.263 134 T C 1.007 175.710 174.700 0.006 0.000 1.094 134 T CA 0.543 62.641 62.100 -0.004 0.000 1.127 134 T CB -0.134 68.731 68.868 -0.006 0.000 0.905 134 T HN 0.210 nan 8.240 nan 0.000 0.490 135 K N -0.823 119.585 120.400 0.013 0.000 3.553 135 K HA -0.101 4.220 4.320 0.001 0.000 0.303 135 K C -0.282 176.365 176.600 0.078 0.000 1.327 135 K CA 0.837 57.149 56.287 0.041 0.000 0.983 135 K CB -1.612 30.907 32.500 0.032 0.000 1.275 135 K HN 0.409 nan 8.250 nan 0.000 0.453 136 K N 1.253 121.674 120.400 0.035 0.000 2.382 136 K HA 0.180 4.501 4.320 0.001 0.000 0.275 136 K C 0.603 177.222 176.600 0.031 0.000 1.009 136 K CA -0.434 55.855 56.287 0.004 0.000 0.970 136 K CB 0.380 32.856 32.500 -0.041 0.000 0.934 136 K HN -0.051 nan 8.250 nan 0.000 0.479 137 L N 2.885 124.106 121.223 -0.004 0.000 2.375 137 L HA 0.339 4.679 4.340 0.001 0.000 0.271 137 L C 0.448 177.335 176.870 0.029 0.000 1.107 137 L CA 0.103 54.995 54.840 0.088 0.000 0.806 137 L CB 0.695 42.853 42.059 0.165 0.000 1.146 137 L HN 0.608 nan 8.230 nan 0.000 0.447 138 K N 1.237 121.822 120.400 0.308 0.000 2.508 138 K HA 0.701 5.022 4.320 0.001 0.000 0.260 138 K C -1.564 175.443 176.600 0.679 0.000 0.949 138 K CA -0.925 55.626 56.287 0.441 0.000 0.834 138 K CB 1.613 34.265 32.500 0.253 0.000 1.365 138 K HN 0.115 nan 8.250 nan 0.000 0.437 139 V N 2.126 122.480 119.914 0.734 0.000 2.583 139 V HA 0.422 4.542 4.120 0.001 0.000 0.287 139 V C -0.828 175.590 176.094 0.540 0.000 1.051 139 V CA -0.156 62.518 62.300 0.624 0.000 1.010 139 V CB 0.218 32.329 31.823 0.479 0.000 0.988 139 V HN 0.708 nan 8.190 nan 0.000 0.478 140 F N 3.650 123.804 119.950 0.340 0.000 2.588 140 F HA 0.506 5.034 4.527 0.001 0.000 0.314 140 F C -0.354 175.652 175.800 0.344 0.000 1.134 140 F CA -0.477 57.689 58.000 0.277 0.000 0.961 140 F CB 1.807 40.941 39.000 0.223 0.000 1.239 140 F HN 0.497 nan 8.300 nan 0.000 0.448 141 Q N 3.136 122.769 119.800 -0.278 0.000 2.235 141 Q HA 0.628 4.969 4.340 0.001 0.000 0.256 141 Q C -0.697 175.165 176.000 -0.229 0.000 0.951 141 Q CA -0.995 54.760 55.803 -0.080 0.000 0.890 141 Q CB 2.292 31.054 28.738 0.040 0.000 1.279 141 Q HN 0.731 nan 8.270 nan 0.000 0.444 142 T N -2.112 112.562 114.554 0.199 0.000 2.908 142 T HA 0.462 4.813 4.350 0.001 0.000 0.290 142 T C -1.082 173.841 174.700 0.371 0.000 1.034 142 T CA -0.806 61.456 62.100 0.270 0.000 1.010 142 T CB 1.567 70.697 68.868 0.436 0.000 1.068 142 T HN 0.574 nan 8.240 nan 0.000 0.481 143 H N 0.650 119.898 119.070 0.297 0.000 2.492 143 H HA 0.470 5.026 4.556 0.001 0.000 0.345 143 H C 0.447 175.974 175.328 0.332 0.000 1.136 143 H CA 0.381 56.629 56.048 0.334 0.000 1.202 143 H CB 0.725 30.647 29.762 0.267 0.000 1.524 143 H HN 0.911 nan 8.280 nan 0.000 0.506 144 D N 2.275 122.588 120.400 -0.146 0.000 4.134 144 D HA -0.308 4.332 4.640 0.001 0.000 0.141 144 D C 0.514 177.243 176.300 0.714 0.000 0.779 144 D CA 2.252 56.318 54.000 0.109 0.000 1.126 144 D CB -1.243 39.554 40.800 -0.004 0.000 0.523 144 D HN 0.619 nan 8.370 nan 0.000 0.513 145 A N 1.609 124.751 122.820 0.536 0.000 2.423 145 A HA 0.526 4.846 4.320 0.001 0.000 0.246 145 A C 1.077 178.858 177.584 0.328 0.000 1.278 145 A CA 0.909 53.197 52.037 0.417 0.000 0.903 145 A CB -0.144 18.982 19.000 0.211 0.000 0.997 145 A HN 0.545 nan 8.150 nan 0.000 0.510 146 G N -0.813 108.231 108.800 0.407 0.000 2.474 146 G HA2 0.289 4.249 3.960 0.001 0.000 0.233 146 G HA3 0.289 4.249 3.960 0.001 0.000 0.233 146 G C -0.175 174.865 174.900 0.233 0.000 1.278 146 G CA 0.619 45.935 45.100 0.360 0.000 0.861 146 G HN 0.688 nan 8.290 nan 0.000 0.567 147 C N 4.987 124.384 119.300 0.162 0.000 2.608 147 C HA 0.640 5.100 4.460 0.001 0.000 0.325 147 C C -1.243 173.612 174.990 -0.225 0.000 1.147 147 C CA -1.667 57.287 59.018 -0.108 0.000 1.359 147 C CB 1.930 29.551 27.740 -0.199 0.000 1.912 147 C HN 0.606 nan 8.230 nan 0.000 0.466 148 P HA -0.091 nan 4.420 nan 0.000 0.223 148 P C 1.394 178.442 177.300 -0.420 0.000 1.144 148 P CA 1.284 64.074 63.100 -0.517 0.000 0.783 148 P CB 0.044 31.221 31.700 -0.871 0.000 0.771 149 L N 0.017 120.976 121.223 -0.441 0.000 2.353 149 L HA -0.093 4.247 4.340 0.001 0.000 0.220 149 L C 2.426 179.171 176.870 -0.209 0.000 1.133 149 L CA 1.987 56.613 54.840 -0.357 0.000 0.798 149 L CB -1.568 40.194 42.059 -0.495 0.000 0.922 149 L HN 0.160 nan 8.230 nan 0.000 0.445 150 T N -3.880 110.591 114.554 -0.138 0.000 3.085 150 T HA 0.005 4.356 4.350 0.001 0.000 0.263 150 T C 0.751 175.399 174.700 -0.087 0.000 1.127 150 T CA 0.122 62.178 62.100 -0.074 0.000 1.103 150 T CB -0.084 68.764 68.868 -0.033 0.000 0.921 150 T HN 0.172 nan 8.240 nan 0.000 0.510 151 E N 0.990 121.116 120.200 -0.125 0.000 2.197 151 E HA 0.560 4.911 4.350 0.001 0.000 0.281 151 E C 1.091 177.609 176.600 -0.137 0.000 0.995 151 E CA -0.078 56.246 56.400 -0.126 0.000 0.808 151 E CB 1.615 31.204 29.700 -0.186 0.000 1.093 151 E HN 0.270 nan 8.360 nan 0.000 0.394 152 A N 3.641 126.401 122.820 -0.100 0.000 1.948 152 A HA -0.220 4.100 4.320 0.001 0.000 0.220 152 A C 1.026 178.551 177.584 -0.098 0.000 1.177 152 A CA 2.092 54.076 52.037 -0.088 0.000 0.636 152 A CB -0.222 18.741 19.000 -0.062 0.000 0.815 152 A HN 0.581 nan 8.150 nan 0.000 0.449 153 D N -1.597 118.736 120.400 -0.111 0.000 2.538 153 D HA 0.303 4.944 4.640 0.001 0.000 0.231 153 D C -0.192 176.031 176.300 -0.128 0.000 1.229 153 D CA -0.140 53.801 54.000 -0.099 0.000 0.828 153 D CB -0.405 40.350 40.800 -0.076 0.000 1.035 153 D HN 0.352 nan 8.370 nan 0.000 0.495 154 L N 0.503 121.614 121.223 -0.187 0.000 2.313 154 L HA 0.437 4.778 4.340 0.001 0.000 0.283 154 L C -0.038 176.710 176.870 -0.203 0.000 1.013 154 L CA -0.859 53.835 54.840 -0.243 0.000 0.816 154 L CB 2.171 43.961 42.059 -0.449 0.000 1.236 154 L HN -0.124 nan 8.230 nan 0.000 0.419 155 K N 6.071 126.400 120.400 -0.119 0.000 2.394 155 K HA 0.470 4.791 4.320 0.001 0.000 0.260 155 K C -2.561 174.042 176.600 0.005 0.000 0.967 155 K CA -1.664 54.592 56.287 -0.051 0.000 0.855 155 K CB 1.889 34.398 32.500 0.015 0.000 1.101 155 K HN 0.179 nan 8.250 nan 0.000 0.433 156 P HA 0.039 nan 4.420 nan 0.000 0.275 156 P C -0.127 177.439 177.300 0.443 0.000 1.227 156 P CA -0.323 62.817 63.100 0.067 0.000 0.781 156 P CB 1.028 32.498 31.700 -0.384 0.000 0.906 157 I N 1.333 122.301 120.570 0.664 0.000 3.570 157 I HA 0.276 4.447 4.170 0.001 0.000 0.270 157 I C 0.975 177.534 176.117 0.737 0.000 1.162 157 I CA 0.579 62.256 61.300 0.628 0.000 1.413 157 I CB -0.331 37.941 38.000 0.453 0.000 1.437 157 I HN 0.280 nan 8.210 nan 0.000 0.457 158 L N -0.602 121.122 121.223 0.834 0.000 2.424 158 L HA 0.519 4.860 4.340 0.001 0.000 0.258 158 L C -0.536 176.783 176.870 0.749 0.000 0.995 158 L CA -0.178 55.068 54.840 0.675 0.000 0.821 158 L CB 2.766 45.060 42.059 0.391 0.000 1.383 158 L HN -0.109 nan 8.230 nan 0.000 0.410 159 T N 0.198 115.043 114.554 0.485 0.000 2.916 159 T HA 0.418 4.769 4.350 0.001 0.000 0.305 159 T C -1.783 172.958 174.700 0.068 0.000 1.119 159 T CA -0.329 61.820 62.100 0.082 0.000 1.008 159 T CB 1.488 69.929 68.868 -0.711 0.000 1.129 159 T HN 0.659 nan 8.240 nan 0.000 0.480 160 C N 4.389 123.546 119.300 -0.237 0.000 2.301 160 C HA 0.604 5.064 4.460 0.001 0.000 0.323 160 C C -0.164 174.521 174.990 -0.507 0.000 1.265 160 C CA -0.789 57.901 59.018 -0.547 0.000 1.503 160 C CB -0.008 26.959 27.740 -1.289 0.000 2.195 160 C HN 0.946 nan 8.230 nan 0.000 0.477 161 D N 3.026 122.932 120.400 -0.822 0.000 2.417 161 D HA 0.169 4.809 4.640 0.001 0.000 0.250 161 D C 0.876 176.794 176.300 -0.637 0.000 1.166 161 D CA 0.296 53.512 54.000 -1.308 0.000 0.881 161 D CB 1.228 40.937 40.800 -1.819 0.000 1.164 161 D HN 0.653 nan 8.370 nan 0.000 0.467 162 V N 1.417 120.971 119.914 -0.600 0.000 3.253 162 V HA 0.359 4.480 4.120 0.001 0.000 0.320 162 V C 0.148 176.137 176.094 -0.175 0.000 1.442 162 V CA -0.941 61.243 62.300 -0.194 0.000 1.097 162 V CB -1.008 30.714 31.823 -0.168 0.000 1.008 162 V HN 0.284 nan 8.190 nan 0.000 0.463 163 W N 1.844 122.705 121.300 -0.732 0.000 2.293 163 W HA 0.249 4.909 4.660 -0.001 0.000 0.342 163 W C 1.622 177.637 176.519 -0.841 0.000 1.274 163 W CA 0.507 57.391 57.345 -0.770 0.000 1.290 163 W CB 0.225 29.008 29.460 -1.127 0.000 1.176 163 W HN 0.287 nan 8.180 nan 0.000 0.570 164 E N 0.555 120.415 120.200 -0.567 0.000 2.160 164 E HA -0.293 4.057 4.350 0.001 0.000 0.195 164 E C 2.019 178.114 176.600 -0.841 0.000 0.991 164 E CA 1.710 57.597 56.400 -0.855 0.000 0.810 164 E CB -0.283 29.124 29.700 -0.488 0.000 0.742 164 E HN 0.655 nan 8.360 nan 0.000 0.466 165 H N -0.705 118.066 119.070 -0.499 0.000 2.489 165 H HA 0.108 4.664 4.556 0.000 0.000 0.293 165 H C 1.871 176.825 175.328 -0.623 0.000 1.066 165 H CA 0.769 56.512 56.048 -0.508 0.000 1.305 165 H CB -0.019 29.315 29.762 -0.712 0.000 1.386 165 H HN 0.121 nan 8.280 nan 0.000 0.551 166 A N 1.323 123.716 122.820 -0.711 0.000 2.015 166 A HA -0.154 4.166 4.320 0.001 0.000 0.219 166 A C 1.612 179.013 177.584 -0.304 0.000 1.163 166 A CA 1.383 53.083 52.037 -0.561 0.000 0.646 166 A CB -0.694 18.022 19.000 -0.473 0.000 0.806 166 A HN 0.784 nan 8.150 nan 0.000 0.448 167 Y N -7.196 112.864 120.300 -0.400 0.000 2.540 167 Y HA 0.413 4.963 4.550 0.002 0.000 0.257 167 Y C 1.485 177.353 175.900 -0.054 0.000 1.090 167 Y CA -0.712 57.198 58.100 -0.317 0.000 1.242 167 Y CB -0.339 37.597 38.460 -0.873 0.000 1.325 167 Y HN 0.039 nan 8.280 nan 0.000 0.544 168 Y N 1.442 121.534 120.300 -0.348 0.000 2.224 168 Y HA -0.132 4.417 4.550 -0.001 0.000 0.289 168 Y C 2.080 177.940 175.900 -0.067 0.000 1.146 168 Y CA 2.035 60.017 58.100 -0.196 0.000 1.182 168 Y CB -0.088 38.203 38.460 -0.281 0.000 0.983 168 Y HN 0.197 nan 8.280 nan 0.000 0.524 169 I N -0.456 120.134 120.570 0.033 0.000 2.202 169 I HA -0.300 3.870 4.170 0.001 0.000 0.242 169 I C 1.602 177.673 176.117 -0.077 0.000 1.091 169 I CA 1.632 62.928 61.300 -0.007 0.000 1.368 169 I CB -0.251 37.762 38.000 0.023 0.000 1.058 169 I HN 0.143 nan 8.210 nan 0.000 0.410 170 D N -0.702 119.629 120.400 -0.115 0.000 2.240 170 D HA -0.069 4.572 4.640 0.001 0.000 0.206 170 D C 1.352 177.279 176.300 -0.621 0.000 0.963 170 D CA 1.334 55.102 54.000 -0.386 0.000 0.863 170 D CB 0.182 40.657 40.800 -0.542 0.000 0.973 170 D HN 0.354 nan 8.370 nan 0.000 0.501 171 Y N 0.294 120.585 120.300 -0.014 0.000 2.471 171 Y HA 0.160 4.711 4.550 0.002 0.000 0.249 171 Y C 1.149 176.940 175.900 -0.182 0.000 1.116 171 Y CA -0.522 57.561 58.100 -0.029 0.000 1.240 171 Y CB 0.570 39.074 38.460 0.072 0.000 1.251 171 Y HN -0.329 nan 8.280 nan 0.000 0.527 172 K N 0.626 120.813 120.400 -0.355 0.000 1.888 172 K HA -0.364 3.956 4.320 0.001 0.000 0.114 172 K C 1.106 177.180 176.600 -0.878 0.000 1.252 172 K CA 1.803 57.434 56.287 -1.093 0.000 0.446 172 K CB -1.566 30.597 32.500 -0.562 0.000 0.566 172 K HN 0.501 nan 8.250 nan 0.000 0.937 173 N N 2.388 120.837 118.700 -0.417 0.000 2.520 173 N HA -0.147 4.593 4.740 0.001 0.000 0.185 173 N C 0.280 175.831 175.510 0.068 0.000 1.068 173 N CA 1.161 54.227 53.050 0.027 0.000 0.911 173 N CB -0.210 38.324 38.487 0.077 0.000 0.961 173 N HN 0.345 nan 8.380 nan 0.000 0.446 174 D N 1.505 121.920 120.400 0.024 0.000 2.608 174 D HA 0.075 4.716 4.640 0.001 0.000 0.224 174 D C 1.129 177.349 176.300 -0.134 0.000 1.123 174 D CA -0.273 53.727 54.000 -0.001 0.000 1.030 174 D CB 0.027 40.863 40.800 0.060 0.000 1.093 174 D HN 0.192 nan 8.370 nan 0.000 0.497 175 R N 2.016 122.343 120.500 -0.288 0.000 2.092 175 R HA -0.063 4.277 4.340 0.001 0.000 0.231 175 R C -0.925 175.185 176.300 -0.316 0.000 1.119 175 R CA 0.789 56.532 56.100 -0.596 0.000 0.970 175 R CB -0.435 29.476 30.300 -0.648 0.000 0.864 175 R HN 0.267 nan 8.270 nan 0.000 0.440 176 P HA -0.132 nan 4.420 nan 0.000 0.216 176 P C 0.836 178.050 177.300 -0.144 0.000 1.153 176 P CA 2.036 65.062 63.100 -0.124 0.000 0.858 176 P CB -0.084 31.579 31.700 -0.062 0.000 0.789 177 A N -1.492 121.230 122.820 -0.165 0.000 1.930 177 A HA -0.222 4.098 4.320 0.001 0.000 0.217 177 A C 2.276 179.550 177.584 -0.516 0.000 1.175 177 A CA 1.394 53.311 52.037 -0.199 0.000 0.627 177 A CB -1.873 17.100 19.000 -0.045 0.000 0.815 177 A HN 0.183 nan 8.150 nan 0.000 0.443 178 Y N 0.833 120.575 120.300 -0.931 0.000 2.145 178 Y HA -0.187 4.364 4.550 0.002 0.000 0.286 178 Y C 2.193 177.837 175.900 -0.427 0.000 1.145 178 Y CA 1.960 59.450 58.100 -1.017 0.000 1.148 178 Y CB -0.581 37.407 38.460 -0.787 0.000 0.981 178 Y HN 0.045 nan 8.280 nan 0.000 0.507 179 V N 0.871 120.471 119.914 -0.524 0.000 2.407 179 V HA -0.288 3.833 4.120 0.001 0.000 0.248 179 V C 2.428 178.404 176.094 -0.197 0.000 1.055 179 V CA 2.015 64.039 62.300 -0.459 0.000 1.049 179 V CB -0.692 30.967 31.823 -0.274 0.000 0.662 179 V HN 0.400 nan 8.190 nan 0.000 0.455 180 Q N -0.146 119.623 119.800 -0.053 0.000 2.084 180 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 180 Q C 2.418 178.460 176.000 0.069 0.000 0.978 180 Q CA 2.188 58.068 55.803 0.129 0.000 0.844 180 Q CB -0.998 27.784 28.738 0.073 0.000 0.898 180 Q HN 0.617 nan 8.270 nan 0.000 0.426 181 T N 1.174 115.688 114.554 -0.066 0.000 2.720 181 T HA -0.148 4.203 4.350 0.001 0.000 0.268 181 T C 1.464 176.113 174.700 -0.085 0.000 1.037 181 T CA 1.141 63.224 62.100 -0.029 0.000 1.144 181 T CB -0.438 68.454 68.868 0.040 0.000 0.864 181 T HN 0.264 nan 8.240 nan 0.000 0.444 182 F N 0.373 120.092 119.950 -0.385 0.000 2.120 182 F HA -0.137 4.391 4.527 0.000 0.000 0.300 182 F C 1.743 177.321 175.800 -0.370 0.000 1.095 182 F CA 1.177 58.895 58.000 -0.469 0.000 1.249 182 F CB -0.526 38.040 39.000 -0.723 0.000 0.995 182 F HN 0.269 nan 8.300 nan 0.000 0.480 183 W N 0.378 121.596 121.300 -0.137 0.000 2.421 183 W HA -0.167 4.494 4.660 0.001 0.000 0.270 183 W C 1.894 178.320 176.519 -0.155 0.000 1.233 183 W CA 0.514 57.775 57.345 -0.139 0.000 1.226 183 W CB -0.403 29.067 29.460 0.016 0.000 1.121 183 W HN -0.042 nan 8.180 nan 0.000 0.579 184 N N -0.183 118.542 118.700 0.042 0.000 2.422 184 N HA -0.061 4.680 4.740 0.001 0.000 0.181 184 N C 1.475 176.908 175.510 -0.129 0.000 1.080 184 N CA 1.422 54.467 53.050 -0.008 0.000 0.893 184 N CB 0.138 38.632 38.487 0.011 0.000 0.973 184 N HN 0.233 nan 8.380 nan 0.000 0.456 185 V N -3.289 116.452 119.914 -0.287 0.000 3.502 185 V HA 0.286 4.407 4.120 0.001 0.000 0.288 185 V C 0.867 176.631 176.094 -0.550 0.000 1.461 185 V CA -0.378 61.699 62.300 -0.372 0.000 1.029 185 V CB -0.078 31.530 31.823 -0.357 0.000 0.843 185 V HN -0.149 nan 8.190 nan 0.000 0.438 186 V N 3.729 123.172 119.914 -0.785 0.000 2.625 186 V HA 0.117 4.237 4.120 0.001 0.000 0.305 186 V C 0.391 175.980 176.094 -0.842 0.000 1.055 186 V CA 0.827 62.495 62.300 -1.053 0.000 1.209 186 V CB 0.319 31.424 31.823 -1.197 0.000 0.877 186 V HN 0.739 nan 8.190 nan 0.000 0.489 187 N N 6.738 125.051 118.700 -0.645 0.000 2.558 187 N HA 0.230 4.970 4.740 0.001 0.000 0.233 187 N C 0.315 175.671 175.510 -0.256 0.000 1.038 187 N CA -0.233 52.610 53.050 -0.344 0.000 0.934 187 N CB 0.255 38.650 38.487 -0.153 0.000 1.175 187 N HN 0.781 nan 8.380 nan 0.000 0.512 188 W N 1.476 122.794 121.300 0.029 0.000 2.519 188 W HA -0.030 4.631 4.660 0.002 0.000 0.266 188 W C 1.270 177.818 176.519 0.049 0.000 1.253 188 W CA -0.243 57.126 57.345 0.040 0.000 1.274 188 W CB 0.332 29.799 29.460 0.011 0.000 1.114 188 W HN 0.412 nan 8.180 nan 0.000 0.596 189 D N -0.992 119.543 120.400 0.225 0.000 2.092 189 D HA -0.264 4.376 4.640 0.001 0.000 0.193 189 D C 1.909 178.305 176.300 0.160 0.000 0.994 189 D CA 1.705 55.804 54.000 0.165 0.000 0.828 189 D CB -1.104 39.770 40.800 0.123 0.000 0.963 189 D HN 0.274 nan 8.370 nan 0.000 0.450 190 H N 0.708 119.810 119.070 0.053 0.000 2.321 190 H HA -0.027 4.530 4.556 0.001 0.000 0.300 190 H C 1.891 177.264 175.328 0.075 0.000 1.087 190 H CA 1.734 57.794 56.048 0.020 0.000 1.319 190 H CB 0.064 29.781 29.762 -0.075 0.000 1.379 190 H HN 0.085 nan 8.280 nan 0.000 0.501 191 A N 1.035 123.896 122.820 0.068 0.000 1.877 191 A HA -0.202 4.118 4.320 0.001 0.000 0.216 191 A C 2.414 180.107 177.584 0.181 0.000 1.186 191 A CA 1.750 53.868 52.037 0.134 0.000 0.620 191 A CB -0.716 18.479 19.000 0.325 0.000 0.822 191 A HN 0.663 nan 8.150 nan 0.000 0.443 192 E N -0.240 120.084 120.200 0.207 0.000 2.058 192 E HA -0.239 4.111 4.350 0.001 0.000 0.194 192 E C 1.779 178.500 176.600 0.201 0.000 0.997 192 E CA 1.411 57.943 56.400 0.220 0.000 0.801 192 E CB -0.131 29.676 29.700 0.178 0.000 0.746 192 E HN 0.570 nan 8.360 nan 0.000 0.450 193 N N 0.346 119.112 118.700 0.110 0.000 2.120 193 N HA -0.157 4.583 4.740 0.001 0.000 0.188 193 N C 1.784 177.329 175.510 0.058 0.000 1.024 193 N CA 0.958 54.050 53.050 0.070 0.000 0.852 193 N CB -0.270 38.244 38.487 0.046 0.000 1.003 193 N HN 0.201 nan 8.380 nan 0.000 0.424 194 Q N 0.089 119.898 119.800 0.016 0.000 2.050 194 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 194 Q C 1.953 178.057 176.000 0.174 0.000 0.980 194 Q CA 0.873 56.729 55.803 0.089 0.000 0.840 194 Q CB -0.879 27.921 28.738 0.103 0.000 0.898 194 Q HN 0.418 nan 8.270 nan 0.000 0.424 195 F N 1.391 121.384 119.950 0.071 0.000 2.126 195 F HA -0.192 4.335 4.527 0.001 0.000 0.299 195 F C 2.205 178.038 175.800 0.055 0.000 1.096 195 F CA 1.725 59.771 58.000 0.078 0.000 1.255 195 F CB -0.375 38.676 39.000 0.085 0.000 0.997 195 F HN 0.009 nan 8.300 nan 0.000 0.479 196 T N -0.275 114.258 114.554 -0.036 0.000 2.942 196 T HA 0.053 4.403 4.350 0.001 0.000 0.265 196 T C 0.455 175.094 174.700 -0.102 0.000 1.062 196 T CA 1.183 63.209 62.100 -0.122 0.000 1.139 196 T CB -0.028 68.862 68.868 0.035 0.000 0.883 196 T HN 0.283 nan 8.240 nan 0.000 0.468 197 R N 0.000 120.480 120.500 -0.034 0.000 2.786 197 R HA 0.000 4.340 4.340 0.001 0.000 0.208 197 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 197 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 197 R HN 0.000 nan 8.270 nan 0.000 0.535