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 2ew5_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALLEIIHYPS KILRTISKEV VSFDAKLHQQ LDDMYETMIA SEGIGLAAIQ DATA SEQUENCE VGLPLRMLII NLPQEDGVQH KEDCLEIINP KFIETGGSMM YKEGCLSVPG DATA SEQUENCE FYEEVERFEK VKIEYQNRFA EVKVLEASEL LAVAIQHEID HLNGVLFVDK DATA SEQUENCE LSILKRKKFE KELKEL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 L N 1.354 122.582 121.223 0.008 0.000 2.426 3 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 3 L C -0.469 176.399 176.870 -0.003 0.000 1.169 3 L CA -0.110 54.731 54.840 0.001 0.000 0.836 3 L CB 0.667 42.726 42.059 0.001 0.000 1.112 3 L HN 0.619 nan 8.230 nan 0.000 0.465 4 L N 2.347 123.563 121.223 -0.011 0.000 2.342 4 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 4 L C 0.037 176.890 176.870 -0.028 0.000 1.008 4 L CA -0.713 54.116 54.840 -0.018 0.000 0.818 4 L CB 2.025 44.071 42.059 -0.022 0.000 1.296 4 L HN 0.565 nan 8.230 nan 0.000 0.427 5 E N 2.460 122.640 120.200 -0.033 0.000 2.376 5 E HA 0.133 4.483 4.350 -0.000 0.000 0.266 5 E C -0.816 175.730 176.600 -0.091 0.000 1.009 5 E CA -0.549 55.823 56.400 -0.048 0.000 0.902 5 E CB 0.781 30.456 29.700 -0.041 0.000 0.972 5 E HN 0.274 nan 8.360 nan 0.000 0.439 6 I N 5.475 125.963 120.570 -0.136 0.000 2.395 6 I HA 0.129 4.299 4.170 -0.000 0.000 0.289 6 I C 0.308 176.164 176.117 -0.436 0.000 1.023 6 I CA -0.601 60.560 61.300 -0.231 0.000 1.350 6 I CB 0.780 38.658 38.000 -0.202 0.000 1.409 6 I HN 0.558 nan 8.210 nan 0.000 0.507 7 I N 6.299 126.679 120.570 -0.318 0.000 2.395 7 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 7 I C 0.484 176.428 176.117 -0.287 0.000 1.023 7 I CA -0.262 60.877 61.300 -0.269 0.000 1.350 7 I CB 0.235 38.167 38.000 -0.114 0.000 1.409 7 I HN 0.388 nan 8.210 nan 0.000 0.507 8 H N 4.928 124.032 119.070 0.058 0.000 2.533 8 H HA 0.219 4.775 4.556 -0.000 0.000 0.343 8 H C -0.613 174.794 175.328 0.131 0.000 1.160 8 H CA -0.607 55.504 56.048 0.106 0.000 1.218 8 H CB 1.432 31.253 29.762 0.098 0.000 1.566 8 H HN 0.509 nan 8.280 nan 0.000 0.522 9 Y N 4.173 124.591 120.300 0.196 0.000 2.578 9 Y HA 0.060 4.609 4.550 -0.000 0.000 0.339 9 Y C -1.412 174.550 175.900 0.104 0.000 1.231 9 Y CA -1.138 57.038 58.100 0.126 0.000 1.461 9 Y CB 0.732 39.271 38.460 0.131 0.000 1.323 9 Y HN 0.408 nan 8.280 nan 0.000 0.590 10 P HA 0.045 nan 4.420 nan 0.000 0.249 10 P C -0.383 176.713 177.300 -0.341 0.000 1.583 10 P CA -0.066 62.458 63.100 -0.961 0.000 0.988 10 P CB -0.119 30.937 31.700 -1.073 0.000 1.530 11 S N 1.100 116.719 115.700 -0.135 0.000 2.593 11 S HA -0.073 4.397 4.470 -0.000 0.000 0.300 11 S C 1.384 175.953 174.600 -0.052 0.000 1.267 11 S CA -0.051 58.111 58.200 -0.065 0.000 1.065 11 S CB 0.350 63.542 63.200 -0.015 0.000 0.807 11 S HN 0.191 nan 8.310 nan 0.000 0.499 12 K N 4.132 124.503 120.400 -0.048 0.000 2.362 12 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 12 K C 1.645 178.241 176.600 -0.007 0.000 1.046 12 K CA 1.008 57.277 56.287 -0.029 0.000 0.952 12 K CB -0.156 32.326 32.500 -0.030 0.000 0.753 12 K HN 0.811 nan 8.250 nan 0.000 0.466 13 I N 1.072 121.637 120.570 -0.007 0.000 2.361 13 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 13 I C 1.603 177.730 176.117 0.017 0.000 1.133 13 I CA 1.054 62.354 61.300 -0.001 0.000 1.413 13 I CB -0.148 37.846 38.000 -0.011 0.000 1.073 13 I HN 0.175 nan 8.210 nan 0.000 0.424 14 L N 0.373 121.617 121.223 0.034 0.000 2.622 14 L HA -0.067 4.273 4.340 -0.000 0.000 0.233 14 L C 1.890 178.811 176.870 0.084 0.000 1.156 14 L CA 0.357 55.243 54.840 0.077 0.000 0.866 14 L CB -0.417 41.717 42.059 0.124 0.000 0.980 14 L HN 0.199 nan 8.230 nan 0.000 0.448 15 R N -0.910 119.621 120.500 0.051 0.000 2.334 15 R HA 0.181 4.521 4.340 -0.000 0.000 0.216 15 R C 0.504 176.825 176.300 0.035 0.000 0.905 15 R CA 0.020 56.146 56.100 0.044 0.000 1.064 15 R CB -0.546 29.770 30.300 0.027 0.000 1.046 15 R HN 0.111 nan 8.270 nan 0.000 0.508 16 T N 1.651 116.225 114.554 0.033 0.000 2.926 16 T HA 0.214 4.564 4.350 -0.000 0.000 0.307 16 T C 0.789 175.509 174.700 0.033 0.000 1.059 16 T CA 0.175 62.291 62.100 0.026 0.000 1.122 16 T CB 1.128 70.007 68.868 0.018 0.000 0.972 16 T HN -0.009 nan 8.240 nan 0.000 0.545 17 I N 2.596 123.182 120.570 0.027 0.000 2.307 17 I HA 0.165 4.335 4.170 -0.000 0.000 0.289 17 I C 0.661 176.794 176.117 0.026 0.000 1.021 17 I CA -0.383 60.936 61.300 0.031 0.000 1.224 17 I CB 1.074 39.091 38.000 0.028 0.000 1.376 17 I HN 0.566 nan 8.210 nan 0.000 0.470 18 S N 6.082 121.800 115.700 0.030 0.000 2.585 18 S HA 0.288 4.758 4.470 -0.000 0.000 0.273 18 S C 0.115 174.725 174.600 0.015 0.000 1.339 18 S CA -0.653 57.558 58.200 0.018 0.000 1.028 18 S CB 0.717 63.929 63.200 0.020 0.000 0.906 18 S HN 0.361 nan 8.310 nan 0.000 0.528 19 K N 2.116 122.518 120.400 0.004 0.000 2.095 19 K HA 0.334 4.654 4.320 -0.000 0.000 0.252 19 K C 0.179 176.776 176.600 -0.005 0.000 0.977 19 K CA -0.582 55.706 56.287 0.002 0.000 0.900 19 K CB 0.612 33.108 32.500 -0.006 0.000 1.060 19 K HN 0.621 nan 8.250 nan 0.000 0.449 20 E N 0.699 120.901 120.200 0.003 0.000 2.415 20 E HA 0.045 4.395 4.350 -0.000 0.000 0.262 20 E C -0.276 176.301 176.600 -0.038 0.000 1.038 20 E CA -0.172 56.230 56.400 0.003 0.000 0.921 20 E CB 0.688 30.405 29.700 0.028 0.000 0.950 20 E HN 0.095 nan 8.360 nan 0.000 0.438 21 V N 3.294 123.160 119.914 -0.081 0.000 2.546 21 V HA 0.004 4.124 4.120 -0.000 0.000 0.284 21 V C 0.727 176.695 176.094 -0.209 0.000 1.050 21 V CA 0.131 62.295 62.300 -0.227 0.000 0.981 21 V CB 1.468 33.035 31.823 -0.427 0.000 0.990 21 V HN 0.599 nan 8.190 nan 0.000 0.474 22 V N 3.854 123.655 119.914 -0.189 0.000 3.484 22 V HA 0.217 4.336 4.120 -0.000 0.000 0.252 22 V C 0.831 176.924 176.094 -0.001 0.000 1.282 22 V CA 0.921 63.205 62.300 -0.027 0.000 1.104 22 V CB 1.239 33.068 31.823 0.010 0.000 0.868 22 V HN 0.890 nan 8.190 nan 0.000 0.457 23 S N 0.328 115.937 115.700 -0.151 0.000 2.566 23 S HA 0.589 5.059 4.470 -0.000 0.000 0.324 23 S C -0.875 173.619 174.600 -0.177 0.000 1.081 23 S CA -0.383 57.788 58.200 -0.048 0.000 1.105 23 S CB 0.572 63.747 63.200 -0.041 0.000 0.981 23 S HN 0.207 nan 8.310 nan 0.000 0.464 24 F N 3.425 123.367 119.950 -0.014 0.000 2.425 24 F HA 0.338 4.865 4.527 -0.000 0.000 0.354 24 F C 0.468 176.190 175.800 -0.129 0.000 1.162 24 F CA -0.669 57.320 58.000 -0.018 0.000 1.250 24 F CB 0.075 39.120 39.000 0.076 0.000 1.579 24 F HN 0.653 nan 8.300 nan 0.000 0.589 25 D N 0.300 120.587 120.400 -0.189 0.000 2.689 25 D HA 0.537 5.177 4.640 -0.000 0.000 0.255 25 D C 1.059 177.010 176.300 -0.582 0.000 1.113 25 D CA -0.732 53.097 54.000 -0.285 0.000 1.115 25 D CB 0.511 41.236 40.800 -0.125 0.000 1.334 25 D HN 0.136 nan 8.370 nan 0.000 0.621 26 A N -0.596 122.039 122.820 -0.309 0.000 1.978 26 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 26 A C 1.919 179.429 177.584 -0.124 0.000 1.170 26 A CA 1.941 53.867 52.037 -0.185 0.000 0.636 26 A CB -0.863 18.113 19.000 -0.040 0.000 0.810 26 A HN 0.575 nan 8.150 nan 0.000 0.448 27 K N -0.570 119.758 120.400 -0.120 0.000 2.057 27 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 27 K C 1.926 178.483 176.600 -0.072 0.000 1.050 27 K CA 1.199 57.442 56.287 -0.073 0.000 0.935 27 K CB -0.230 32.230 32.500 -0.067 0.000 0.715 27 K HN 0.386 nan 8.250 nan 0.000 0.439 28 L N 1.393 122.540 121.223 -0.127 0.000 2.083 28 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 28 L C 1.839 178.736 176.870 0.044 0.000 1.083 28 L CA 1.949 56.739 54.840 -0.082 0.000 0.752 28 L CB -0.920 41.053 42.059 -0.142 0.000 0.899 28 L HN 0.408 nan 8.230 nan 0.000 0.433 29 H N -1.363 117.684 119.070 -0.039 0.000 2.389 29 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 29 H C 2.147 177.460 175.328 -0.025 0.000 1.081 29 H CA 1.117 57.138 56.048 -0.045 0.000 1.345 29 H CB 0.372 30.115 29.762 -0.032 0.000 1.393 29 H HN 0.315 nan 8.280 nan 0.000 0.520 30 Q N 1.254 121.115 119.800 0.103 0.000 2.123 30 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 30 Q C 2.055 178.079 176.000 0.041 0.000 0.966 30 Q CA 1.331 57.169 55.803 0.060 0.000 0.845 30 Q CB 0.131 28.891 28.738 0.036 0.000 0.907 30 Q HN 0.518 nan 8.270 nan 0.000 0.439 31 Q N -0.452 119.364 119.800 0.027 0.000 2.084 31 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 31 Q C 2.090 178.105 176.000 0.025 0.000 0.978 31 Q CA 1.383 57.194 55.803 0.013 0.000 0.844 31 Q CB -0.097 28.636 28.738 -0.007 0.000 0.898 31 Q HN 0.380 nan 8.270 nan 0.000 0.426 32 L N 0.760 122.003 121.223 0.034 0.000 2.093 32 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 32 L C 1.761 178.667 176.870 0.060 0.000 1.085 32 L CA 0.858 55.719 54.840 0.035 0.000 0.755 32 L CB -0.335 41.732 42.059 0.013 0.000 0.904 32 L HN 0.202 nan 8.230 nan 0.000 0.435 33 D N -0.103 120.331 120.400 0.056 0.000 2.117 33 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 33 D C 1.739 178.101 176.300 0.103 0.000 0.982 33 D CA 1.133 55.180 54.000 0.078 0.000 0.828 33 D CB -0.198 40.635 40.800 0.055 0.000 0.967 33 D HN 0.268 nan 8.370 nan 0.000 0.464 34 D N 0.097 120.536 120.400 0.065 0.000 2.144 34 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 34 D C 2.157 178.483 176.300 0.043 0.000 0.984 34 D CA 0.551 54.579 54.000 0.047 0.000 0.834 34 D CB -0.194 40.621 40.800 0.025 0.000 0.955 34 D HN 0.221 nan 8.370 nan 0.000 0.465 35 M N -0.779 118.850 119.600 0.049 0.000 2.086 35 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 35 M C 2.110 178.438 176.300 0.048 0.000 1.067 35 M CA 1.195 56.515 55.300 0.034 0.000 1.116 35 M CB -0.271 32.349 32.600 0.033 0.000 1.348 35 M HN 0.046 nan 8.290 nan 0.000 0.407 36 Y N 0.979 121.271 120.300 -0.014 0.000 2.114 36 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 36 Y C 2.386 178.281 175.900 -0.007 0.000 1.143 36 Y CA 2.287 60.380 58.100 -0.012 0.000 1.135 36 Y CB -0.371 38.082 38.460 -0.010 0.000 0.980 36 Y HN 0.290 nan 8.280 nan 0.000 0.499 37 E N -1.070 119.170 120.200 0.068 0.000 2.085 37 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 37 E C 1.891 178.448 176.600 -0.072 0.000 0.994 37 E CA 1.979 58.378 56.400 -0.002 0.000 0.801 37 E CB -0.152 29.581 29.700 0.056 0.000 0.743 37 E HN 0.496 nan 8.360 nan 0.000 0.453 38 T N 0.946 115.468 114.554 -0.052 0.000 2.777 38 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 38 T C 1.763 176.411 174.700 -0.087 0.000 1.040 38 T CA 1.355 63.422 62.100 -0.054 0.000 1.141 38 T CB -0.188 68.659 68.868 -0.036 0.000 0.868 38 T HN 0.262 nan 8.240 nan 0.000 0.444 39 M N 0.633 120.153 119.600 -0.133 0.000 2.086 39 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 39 M C 1.823 178.009 176.300 -0.189 0.000 1.067 39 M CA 1.624 56.833 55.300 -0.153 0.000 1.116 39 M CB -0.169 32.322 32.600 -0.182 0.000 1.348 39 M HN 0.090 nan 8.290 nan 0.000 0.407 40 I N 1.046 121.432 120.570 -0.306 0.000 2.179 40 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 40 I C 2.778 178.814 176.117 -0.135 0.000 1.088 40 I CA 1.637 62.779 61.300 -0.264 0.000 1.357 40 I CB -1.993 35.793 38.000 -0.357 0.000 1.051 40 I HN 0.376 nan 8.210 nan 0.000 0.409 41 A N -0.085 122.672 122.820 -0.105 0.000 1.986 41 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 41 A C 2.356 179.919 177.584 -0.034 0.000 1.171 41 A CA 2.097 54.102 52.037 -0.053 0.000 0.640 41 A CB -0.656 18.323 19.000 -0.035 0.000 0.811 41 A HN 0.433 nan 8.150 nan 0.000 0.451 42 S N -0.857 114.821 115.700 -0.037 0.000 2.597 42 S HA 0.220 4.690 4.470 -0.000 0.000 0.224 42 S C -0.128 174.466 174.600 -0.010 0.000 0.955 42 S CA 0.127 58.323 58.200 -0.007 0.000 0.933 42 S CB -0.213 62.995 63.200 0.013 0.000 0.788 42 S HN 0.629 nan 8.310 nan 0.000 0.488 43 E N 0.693 120.870 120.200 -0.039 0.000 2.252 43 E HA -0.159 4.191 4.350 -0.000 0.000 0.218 43 E C 0.339 176.922 176.600 -0.029 0.000 1.253 43 E CA 0.236 56.613 56.400 -0.039 0.000 0.705 43 E CB -1.667 28.023 29.700 -0.016 0.000 1.172 43 E HN 0.553 nan 8.360 nan 0.000 0.369 44 G N 0.216 108.986 108.800 -0.051 0.000 2.552 44 G HA2 0.650 4.610 3.960 -0.000 0.000 0.324 44 G HA3 0.650 4.610 3.960 -0.000 0.000 0.324 44 G C 0.751 175.614 174.900 -0.062 0.000 1.217 44 G CA -0.375 44.701 45.100 -0.040 0.000 0.989 44 G HN 0.299 nan 8.290 nan 0.000 0.490 45 I N -2.730 117.808 120.570 -0.054 0.000 4.240 45 I HA 0.522 4.692 4.170 -0.000 0.000 0.331 45 I C 0.538 176.627 176.117 -0.046 0.000 1.381 45 I CA -0.323 60.947 61.300 -0.051 0.000 1.136 45 I CB 0.937 38.910 38.000 -0.045 0.000 1.137 45 I HN 0.522 nan 8.210 nan 0.000 0.411 46 G N 1.919 110.689 108.800 -0.049 0.000 2.706 46 G HA2 0.666 4.626 3.960 -0.000 0.000 0.297 46 G HA3 0.666 4.626 3.960 -0.000 0.000 0.297 46 G C -2.161 172.738 174.900 -0.002 0.000 1.403 46 G CA -0.530 44.554 45.100 -0.026 0.000 0.954 46 G HN 0.075 nan 8.290 nan 0.000 0.500 47 L N 0.993 122.224 121.223 0.014 0.000 2.588 47 L HA 0.798 5.138 4.340 -0.000 0.000 0.263 47 L C -0.266 176.601 176.870 -0.004 0.000 0.935 47 L CA -0.381 54.456 54.840 -0.005 0.000 0.891 47 L CB 1.763 43.806 42.059 -0.027 0.000 1.318 47 L HN 1.081 nan 8.230 nan 0.000 0.409 48 A N 3.159 125.951 122.820 -0.047 0.000 2.306 48 A HA 0.792 5.112 4.320 -0.000 0.000 0.330 48 A C 1.101 178.646 177.584 -0.064 0.000 1.146 48 A CA 0.041 52.059 52.037 -0.032 0.000 0.827 48 A CB 1.288 20.287 19.000 -0.002 0.000 1.178 48 A HN 1.316 nan 8.150 nan 0.000 0.490 49 A N 1.288 124.088 122.820 -0.032 0.000 1.917 49 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 49 A C 1.687 179.241 177.584 -0.050 0.000 1.182 49 A CA 2.216 54.232 52.037 -0.036 0.000 0.633 49 A CB -1.032 17.953 19.000 -0.025 0.000 0.819 49 A HN 1.260 nan 8.150 nan 0.000 0.448 50 I N -1.244 119.298 120.570 -0.047 0.000 2.567 50 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 50 I C 1.954 178.021 176.117 -0.083 0.000 1.184 50 I CA 1.390 62.661 61.300 -0.047 0.000 1.451 50 I CB -1.112 36.880 38.000 -0.012 0.000 1.089 50 I HN 0.329 nan 8.210 nan 0.000 0.441 51 Q N 0.863 120.578 119.800 -0.142 0.000 2.437 51 Q HA 0.008 4.348 4.340 -0.000 0.000 0.210 51 Q C 1.325 177.254 176.000 -0.117 0.000 0.972 51 Q CA 1.334 57.040 55.803 -0.162 0.000 0.903 51 Q CB 0.089 28.692 28.738 -0.224 0.000 0.967 51 Q HN 0.730 nan 8.270 nan 0.000 0.486 52 V N -5.516 114.346 119.914 -0.087 0.000 3.070 52 V HA 0.558 4.678 4.120 -0.000 0.000 0.345 52 V C 0.745 176.806 176.094 -0.055 0.000 1.403 52 V CA 0.179 62.437 62.300 -0.071 0.000 1.155 52 V CB 0.210 32.001 31.823 -0.054 0.000 1.140 52 V HN 0.226 nan 8.190 nan 0.000 0.505 53 G N 1.156 109.924 108.800 -0.053 0.000 2.176 53 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 53 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 53 G C -0.107 174.775 174.900 -0.031 0.000 0.979 53 G CA 0.340 45.417 45.100 -0.039 0.000 0.641 53 G HN 0.605 nan 8.290 nan 0.000 0.530 54 L N 1.887 123.090 121.223 -0.033 0.000 2.264 54 L HA 0.352 4.691 4.340 -0.000 0.000 0.287 54 L C -1.692 175.163 176.870 -0.025 0.000 1.039 54 L CA -2.011 52.812 54.840 -0.029 0.000 0.829 54 L CB 1.482 43.522 42.059 -0.032 0.000 1.211 54 L HN -0.079 nan 8.230 nan 0.000 0.427 55 P HA 0.122 nan 4.420 nan 0.000 0.232 55 P C -0.663 176.628 177.300 -0.015 0.000 1.738 55 P CA 0.276 63.369 63.100 -0.011 0.000 0.948 55 P CB -0.077 31.618 31.700 -0.008 0.000 1.943 56 L N 0.973 122.184 121.223 -0.020 0.000 2.354 56 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 56 L C 1.039 177.899 176.870 -0.016 0.000 1.005 56 L CA -1.114 53.708 54.840 -0.030 0.000 0.819 56 L CB 2.451 44.479 42.059 -0.052 0.000 1.311 56 L HN -0.093 nan 8.230 nan 0.000 0.423 57 R N 4.335 124.828 120.500 -0.013 0.000 3.268 57 R HA 0.347 4.687 4.340 -0.000 0.000 0.217 57 R C -0.682 175.620 176.300 0.003 0.000 1.568 57 R CA 0.044 56.148 56.100 0.006 0.000 1.322 57 R CB -0.240 30.072 30.300 0.019 0.000 1.280 57 R HN 0.568 nan 8.270 nan 0.000 0.667 58 M N 0.425 120.023 119.600 -0.003 0.000 2.520 58 M HA 0.593 5.073 4.480 -0.000 0.000 0.280 58 M C -1.733 174.563 176.300 -0.007 0.000 1.232 58 M CA -1.435 53.861 55.300 -0.006 0.000 0.892 58 M CB 2.232 34.823 32.600 -0.015 0.000 1.728 58 M HN 0.139 nan 8.290 nan 0.000 0.475 59 L N 0.986 122.198 121.223 -0.018 0.000 2.622 59 L HA 0.918 5.258 4.340 -0.000 0.000 0.258 59 L C -1.404 175.452 176.870 -0.022 0.000 0.996 59 L CA -0.828 54.007 54.840 -0.009 0.000 0.858 59 L CB 1.905 43.968 42.059 0.007 0.000 1.449 59 L HN 0.924 nan 8.230 nan 0.000 0.411 60 I N -0.692 119.879 120.570 0.002 0.000 2.646 60 I HA 0.824 4.994 4.170 -0.000 0.000 0.299 60 I C -1.191 174.935 176.117 0.015 0.000 1.036 60 I CA -0.903 60.406 61.300 0.015 0.000 1.074 60 I CB 2.270 40.316 38.000 0.077 0.000 1.258 60 I HN 0.588 nan 8.210 nan 0.000 0.430 61 I N 4.050 124.627 120.570 0.011 0.000 2.571 61 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 61 I C -1.116 175.023 176.117 0.036 0.000 1.115 61 I CA -0.368 60.934 61.300 0.004 0.000 1.045 61 I CB 2.090 40.071 38.000 -0.032 0.000 1.238 61 I HN 0.595 nan 8.210 nan 0.000 0.424 62 N N 7.786 126.515 118.700 0.048 0.000 2.648 62 N HA 0.400 5.140 4.740 -0.000 0.000 0.261 62 N C -1.256 174.276 175.510 0.037 0.000 1.138 62 N CA -0.356 52.742 53.050 0.079 0.000 0.804 62 N CB 1.016 39.616 38.487 0.188 0.000 1.237 62 N HN 0.502 nan 8.380 nan 0.000 0.532 63 L N 2.989 124.226 121.223 0.023 0.000 2.417 63 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 63 L C -1.550 175.332 176.870 0.020 0.000 1.158 63 L CA -1.427 53.418 54.840 0.009 0.000 0.819 63 L CB 0.456 42.516 42.059 0.001 0.000 1.112 63 L HN 0.283 nan 8.230 nan 0.000 0.458 64 P HA 0.140 nan 4.420 nan 0.000 0.274 64 P C -0.932 176.386 177.300 0.030 0.000 1.237 64 P CA -0.416 62.688 63.100 0.006 0.000 0.793 64 P CB 1.105 32.798 31.700 -0.012 0.000 0.977 65 Q N 0.376 120.208 119.800 0.054 0.000 2.214 65 Q HA 0.093 4.433 4.340 -0.000 0.000 0.168 65 Q C 1.740 177.771 176.000 0.052 0.000 1.047 65 Q CA -0.480 55.368 55.803 0.075 0.000 1.102 65 Q CB 0.251 29.076 28.738 0.144 0.000 1.458 65 Q HN 0.424 nan 8.270 nan 0.000 0.561 66 E N 1.019 121.250 120.200 0.053 0.000 2.023 66 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 66 E C 1.373 177.994 176.600 0.035 0.000 1.003 66 E CA 1.733 58.156 56.400 0.037 0.000 0.809 66 E CB -0.242 29.478 29.700 0.034 0.000 0.755 66 E HN 0.617 nan 8.360 nan 0.000 0.449 67 D N -0.435 119.995 120.400 0.050 0.000 2.271 67 D HA -0.121 4.518 4.640 -0.000 0.000 0.207 67 D C 1.365 177.679 176.300 0.022 0.000 0.983 67 D CA 1.244 55.270 54.000 0.043 0.000 0.878 67 D CB -0.388 40.456 40.800 0.072 0.000 0.920 67 D HN 0.397 nan 8.370 nan 0.000 0.479 68 G N -0.908 107.903 108.800 0.017 0.000 2.159 68 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.227 68 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.227 68 G C 0.246 175.129 174.900 -0.027 0.000 0.986 68 G CA 0.338 45.437 45.100 -0.003 0.000 0.651 68 G HN 1.040 nan 8.290 nan 0.000 0.523 69 V N -2.323 117.563 119.914 -0.047 0.000 2.850 69 V HA 0.858 4.978 4.120 -0.000 0.000 0.315 69 V C 0.036 176.007 176.094 -0.205 0.000 1.064 69 V CA -1.081 61.139 62.300 -0.135 0.000 0.979 69 V CB 1.749 33.456 31.823 -0.193 0.000 1.039 69 V HN 0.295 nan 8.190 nan 0.000 0.452 70 Q N 2.227 121.893 119.800 -0.222 0.000 2.243 70 Q HA 0.485 4.825 4.340 -0.000 0.000 0.252 70 Q C -1.085 174.744 176.000 -0.285 0.000 0.909 70 Q CA -0.425 55.287 55.803 -0.152 0.000 0.922 70 Q CB 1.134 29.843 28.738 -0.049 0.000 1.215 70 Q HN 0.798 nan 8.270 nan 0.000 0.427 71 H N 2.033 121.147 119.070 0.074 0.000 2.708 71 H HA 0.087 4.642 4.556 -0.000 0.000 0.320 71 H C 0.143 175.512 175.328 0.069 0.000 0.991 71 H CA -0.387 55.700 56.048 0.065 0.000 1.243 71 H CB 1.513 31.296 29.762 0.035 0.000 1.446 71 H HN 0.661 nan 8.280 nan 0.000 0.502 72 K N 2.223 122.724 120.400 0.168 0.000 2.444 72 K HA -0.210 4.110 4.320 -0.000 0.000 0.200 72 K C 0.637 177.206 176.600 -0.051 0.000 1.045 72 K CA 1.440 57.720 56.287 -0.012 0.000 0.934 72 K CB 0.427 32.835 32.500 -0.152 0.000 0.756 72 K HN 0.393 nan 8.250 nan 0.000 0.477 73 E N 0.753 120.977 120.200 0.040 0.000 2.106 73 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 73 E C 0.820 177.431 176.600 0.019 0.000 0.984 73 E CA 1.269 57.677 56.400 0.014 0.000 0.806 73 E CB 0.086 29.797 29.700 0.017 0.000 0.750 73 E HN 0.367 nan 8.360 nan 0.000 0.458 74 D N -0.525 119.908 120.400 0.056 0.000 2.325 74 D HA 0.000 4.640 4.640 -0.000 0.000 0.225 74 D C -0.128 176.198 176.300 0.044 0.000 1.096 74 D CA 0.012 54.042 54.000 0.051 0.000 0.844 74 D CB -0.503 40.340 40.800 0.072 0.000 0.925 74 D HN 0.096 nan 8.370 nan 0.000 0.513 75 C N 1.859 121.175 119.300 0.026 0.000 2.627 75 C HA 0.239 4.699 4.460 -0.000 0.000 0.404 75 C C 0.459 175.451 174.990 0.004 0.000 1.340 75 C CA -0.622 58.414 59.018 0.031 0.000 1.758 75 C CB -1.292 26.433 27.740 -0.025 0.000 2.501 75 C HN 0.204 nan 8.230 nan 0.000 0.588 76 L N 6.516 127.744 121.223 0.008 0.000 2.292 76 L HA 0.448 4.787 4.340 -0.000 0.000 0.284 76 L C 0.266 177.111 176.870 -0.042 0.000 1.065 76 L CA 0.216 55.044 54.840 -0.020 0.000 0.806 76 L CB 0.872 42.896 42.059 -0.057 0.000 1.175 76 L HN 0.656 nan 8.230 nan 0.000 0.431 77 E N 4.804 124.981 120.200 -0.038 0.000 2.141 77 E HA 0.364 4.714 4.350 -0.000 0.000 0.259 77 E C -0.910 175.654 176.600 -0.059 0.000 0.883 77 E CA -0.333 56.044 56.400 -0.038 0.000 0.744 77 E CB 2.523 32.207 29.700 -0.028 0.000 1.150 77 E HN 0.449 nan 8.360 nan 0.000 0.420 78 I N 3.840 124.309 120.570 -0.169 0.000 2.362 78 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 78 I C -1.265 174.826 176.117 -0.045 0.000 0.994 78 I CA -0.670 60.455 61.300 -0.291 0.000 1.158 78 I CB 0.594 38.142 38.000 -0.754 0.000 1.315 78 I HN 0.465 nan 8.210 nan 0.000 0.451 79 I N 6.405 127.060 120.570 0.141 0.000 2.530 79 I HA 0.398 4.568 4.170 -0.000 0.000 0.297 79 I C -0.117 176.114 176.117 0.190 0.000 1.011 79 I CA -0.891 60.502 61.300 0.154 0.000 1.107 79 I CB 1.608 39.753 38.000 0.241 0.000 1.285 79 I HN 0.645 nan 8.210 nan 0.000 0.436 80 N N 2.632 121.403 118.700 0.119 0.000 2.714 80 N HA -0.123 4.616 4.740 -0.000 0.000 0.252 80 N C -2.372 173.202 175.510 0.107 0.000 1.014 80 N CA 0.301 53.418 53.050 0.112 0.000 0.735 80 N CB -1.422 37.158 38.487 0.154 0.000 0.924 80 N HN 0.428 nan 8.380 nan 0.000 0.540 81 P HA 0.281 nan 4.420 nan 0.000 0.272 81 P C -0.106 177.178 177.300 -0.027 0.000 1.230 81 P CA 0.231 63.339 63.100 0.012 0.000 0.788 81 P CB 0.945 32.580 31.700 -0.108 0.000 0.949 82 K N 1.389 121.747 120.400 -0.070 0.000 2.550 82 K HA 0.442 4.762 4.320 -0.000 0.000 0.252 82 K C -1.308 175.242 176.600 -0.084 0.000 0.943 82 K CA -0.441 55.828 56.287 -0.030 0.000 0.806 82 K CB 0.882 33.404 32.500 0.037 0.000 1.289 82 K HN 0.143 nan 8.250 nan 0.000 0.435 83 F N 4.889 124.857 119.950 0.029 0.000 2.456 83 F HA 0.247 4.774 4.527 -0.000 0.000 0.358 83 F C 1.378 177.171 175.800 -0.012 0.000 1.095 83 F CA 0.019 58.020 58.000 0.001 0.000 1.216 83 F CB 0.528 39.510 39.000 -0.030 0.000 1.125 83 F HN 0.476 nan 8.300 nan 0.000 0.549 84 I N 0.904 121.564 120.570 0.149 0.000 2.810 84 I HA 0.038 4.208 4.170 -0.000 0.000 0.262 84 I C 0.208 176.357 176.117 0.054 0.000 1.131 84 I CA 0.504 61.849 61.300 0.077 0.000 1.453 84 I CB 0.151 38.176 38.000 0.042 0.000 1.161 84 I HN 0.610 nan 8.210 nan 0.000 0.444 85 E N 0.668 120.901 120.200 0.055 0.000 2.390 85 E HA 0.473 4.823 4.350 -0.000 0.000 0.280 85 E C -1.053 175.491 176.600 -0.093 0.000 0.992 85 E CA -0.841 55.542 56.400 -0.028 0.000 0.790 85 E CB 2.077 31.762 29.700 -0.025 0.000 1.248 85 E HN 0.000 nan 8.360 nan 0.000 0.447 86 T N -1.180 113.208 114.554 -0.276 0.000 2.916 86 T HA 0.833 5.182 4.350 -0.000 0.000 0.305 86 T C -0.125 174.326 174.700 -0.415 0.000 1.119 86 T CA -0.336 61.431 62.100 -0.555 0.000 1.008 86 T CB 1.757 69.751 68.868 -1.458 0.000 1.129 86 T HN 0.917 nan 8.240 nan 0.000 0.480 87 G N -0.759 107.906 108.800 -0.225 0.000 2.677 87 G HA2 0.830 4.790 3.960 -0.000 0.000 0.291 87 G HA3 0.830 4.790 3.960 -0.000 0.000 0.291 87 G C 0.141 175.141 174.900 0.167 0.000 1.435 87 G CA 0.096 45.195 45.100 -0.001 0.000 0.826 87 G HN 1.884 nan 8.290 nan 0.000 0.491 88 G N -0.789 108.107 108.800 0.161 0.000 2.750 88 G HA2 0.380 4.340 3.960 -0.000 0.000 0.228 88 G HA3 0.380 4.340 3.960 -0.000 0.000 0.228 88 G C 0.083 175.091 174.900 0.180 0.000 1.367 88 G CA 0.692 45.879 45.100 0.146 0.000 0.871 88 G HN 2.242 nan 8.290 nan 0.000 0.560 89 S N -0.998 114.758 115.700 0.093 0.000 2.548 89 S HA 0.770 5.240 4.470 -0.000 0.000 0.278 89 S C -0.487 174.127 174.600 0.024 0.000 1.150 89 S CA 0.541 58.756 58.200 0.025 0.000 0.907 89 S CB 0.877 64.070 63.200 -0.011 0.000 1.108 89 S HN 2.031 nan 8.310 nan 0.000 0.459 90 M N 2.585 122.192 119.600 0.012 0.000 2.682 90 M HA 0.651 5.131 4.480 -0.000 0.000 0.272 90 M C -1.828 174.497 176.300 0.040 0.000 1.232 90 M CA -0.981 54.342 55.300 0.037 0.000 0.849 90 M CB 1.755 34.398 32.600 0.072 0.000 1.695 90 M HN 0.429 nan 8.290 nan 0.000 0.481 91 M N 1.849 121.481 119.600 0.054 0.000 2.363 91 M HA 0.541 5.021 4.480 -0.000 0.000 0.343 91 M C -1.704 174.665 176.300 0.115 0.000 1.165 91 M CA -0.315 55.018 55.300 0.056 0.000 1.046 91 M CB 1.121 33.730 32.600 0.015 0.000 1.648 91 M HN 0.815 nan 8.290 nan 0.000 0.452 92 Y N 0.924 121.212 120.300 -0.021 0.000 2.441 92 Y HA 0.328 4.878 4.550 -0.000 0.000 0.334 92 Y C -0.402 175.473 175.900 -0.042 0.000 1.061 92 Y CA -0.896 57.186 58.100 -0.030 0.000 1.032 92 Y CB 1.618 40.060 38.460 -0.029 0.000 1.266 92 Y HN 0.666 nan 8.280 nan 0.000 0.441 93 K N 5.079 125.267 120.400 -0.354 0.000 2.349 93 K HA 0.212 4.532 4.320 -0.000 0.000 0.288 93 K C -0.839 175.713 176.600 -0.081 0.000 1.058 93 K CA 0.116 56.289 56.287 -0.191 0.000 0.953 93 K CB 0.468 32.819 32.500 -0.249 0.000 0.997 93 K HN 0.739 nan 8.250 nan 0.000 0.477 94 E N 1.822 121.968 120.200 -0.090 0.000 2.235 94 E HA 0.501 4.851 4.350 -0.000 0.000 0.265 94 E C -0.323 175.974 176.600 -0.504 0.000 0.940 94 E CA -1.203 55.032 56.400 -0.274 0.000 0.819 94 E CB 1.948 31.387 29.700 -0.435 0.000 1.206 94 E HN 0.729 nan 8.360 nan 0.000 0.409 95 G N -0.256 108.265 108.800 -0.466 0.000 2.680 95 G HA2 0.569 4.529 3.960 -0.000 0.000 0.290 95 G HA3 0.569 4.529 3.960 -0.000 0.000 0.290 95 G C -1.622 173.100 174.900 -0.297 0.000 1.355 95 G CA -0.420 44.489 45.100 -0.318 0.000 0.903 95 G HN 0.572 nan 8.290 nan 0.000 0.474 96 C N 0.981 120.280 119.300 -0.002 0.000 3.006 96 C HA 0.432 4.892 4.460 -0.000 0.000 0.359 96 C C 1.423 176.534 174.990 0.202 0.000 1.103 96 C CA -0.608 58.534 59.018 0.208 0.000 1.286 96 C CB 0.355 28.441 27.740 0.576 0.000 1.694 96 C HN 0.778 nan 8.230 nan 0.000 0.511 97 L N 2.902 124.227 121.223 0.170 0.000 2.265 97 L HA -0.038 4.302 4.340 -0.000 0.000 0.215 97 L C 2.129 179.143 176.870 0.240 0.000 1.117 97 L CA 1.432 56.366 54.840 0.157 0.000 0.782 97 L CB -0.119 41.993 42.059 0.088 0.000 0.914 97 L HN 0.798 nan 8.230 nan 0.000 0.441 98 S N -1.286 114.569 115.700 0.259 0.000 2.575 98 S HA 0.112 4.582 4.470 -0.000 0.000 0.215 98 S C 0.645 175.467 174.600 0.369 0.000 0.966 98 S CA 0.062 58.445 58.200 0.306 0.000 0.911 98 S CB 0.466 63.794 63.200 0.213 0.000 0.780 98 S HN 0.119 nan 8.310 nan 0.000 0.514 99 V N 3.115 123.217 119.914 0.312 0.000 2.637 99 V HA 0.237 4.357 4.120 -0.000 0.000 0.296 99 V C -2.668 173.530 176.094 0.173 0.000 1.118 99 V CA -1.742 60.703 62.300 0.241 0.000 1.230 99 V CB 0.483 32.419 31.823 0.188 0.000 1.360 99 V HN 0.135 nan 8.190 nan 0.000 0.620 100 P HA 0.167 nan 4.420 nan 0.000 0.266 100 P C 1.072 178.386 177.300 0.024 0.000 1.195 100 P CA 1.707 64.833 63.100 0.043 0.000 0.768 100 P CB 1.200 32.910 31.700 0.017 0.000 0.838 101 G N 1.447 110.228 108.800 -0.032 0.000 2.199 101 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 101 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 101 G C -0.349 174.567 174.900 0.026 0.000 0.982 101 G CA -0.023 45.109 45.100 0.053 0.000 0.632 101 G HN 0.581 nan 8.290 nan 0.000 0.529 102 F N 1.179 120.904 119.950 -0.376 0.000 2.507 102 F HA 0.771 5.298 4.527 -0.000 0.000 0.325 102 F C -0.875 174.628 175.800 -0.494 0.000 1.116 102 F CA -1.994 55.874 58.000 -0.220 0.000 0.930 102 F CB 1.237 40.266 39.000 0.049 0.000 1.146 102 F HN 0.051 nan 8.300 nan 0.000 0.447 103 Y N 3.460 123.369 120.300 -0.650 0.000 2.421 103 Y HA 0.614 5.163 4.550 -0.000 0.000 0.339 103 Y C -0.611 174.885 175.900 -0.674 0.000 0.996 103 Y CA -0.947 56.873 58.100 -0.466 0.000 1.046 103 Y CB 2.064 40.373 38.460 -0.253 0.000 1.226 103 Y HN 0.552 nan 8.280 nan 0.000 0.445 104 E N 0.928 121.001 120.200 -0.212 0.000 2.392 104 E HA 0.337 4.687 4.350 -0.000 0.000 0.279 104 E C -1.599 175.020 176.600 0.032 0.000 0.964 104 E CA -0.845 55.485 56.400 -0.116 0.000 0.777 104 E CB 1.552 31.201 29.700 -0.086 0.000 1.249 104 E HN 0.623 nan 8.360 nan 0.000 0.449 105 E N 0.840 121.049 120.200 0.014 0.000 2.360 105 E HA 0.398 4.748 4.350 -0.000 0.000 0.269 105 E C -0.636 176.012 176.600 0.079 0.000 1.022 105 E CA -0.236 56.178 56.400 0.023 0.000 0.887 105 E CB 1.215 30.912 29.700 -0.005 0.000 0.990 105 E HN 0.167 nan 8.360 nan 0.000 0.426 106 V N 2.433 122.402 119.914 0.091 0.000 2.925 106 V HA 0.159 4.279 4.120 -0.000 0.000 0.311 106 V C -0.351 175.774 176.094 0.051 0.000 1.104 106 V CA -0.879 61.476 62.300 0.092 0.000 0.954 106 V CB 2.042 33.954 31.823 0.149 0.000 1.022 106 V HN 0.672 nan 8.190 nan 0.000 0.427 107 E N 3.988 124.189 120.200 0.001 0.000 2.229 107 E HA 0.484 4.834 4.350 -0.000 0.000 0.283 107 E C -0.730 175.808 176.600 -0.104 0.000 1.030 107 E CA -0.537 55.836 56.400 -0.046 0.000 0.836 107 E CB 0.646 30.299 29.700 -0.078 0.000 1.068 107 E HN 0.462 nan 8.360 nan 0.000 0.401 108 R N 3.034 123.472 120.500 -0.102 0.000 2.888 108 R HA 0.362 4.702 4.340 -0.000 0.000 0.264 108 R C -0.795 175.402 176.300 -0.172 0.000 1.045 108 R CA -0.909 55.100 56.100 -0.151 0.000 0.962 108 R CB 0.649 30.940 30.300 -0.015 0.000 1.210 108 R HN 0.484 nan 8.270 nan 0.000 0.479 109 F N 1.483 121.427 119.950 -0.009 0.000 2.429 109 F HA 0.061 4.588 4.527 -0.000 0.000 0.348 109 F C 2.019 177.824 175.800 0.008 0.000 1.109 109 F CA 0.048 58.042 58.000 -0.010 0.000 1.232 109 F CB 0.879 39.861 39.000 -0.029 0.000 1.157 109 F HN 0.574 nan 8.300 nan 0.000 0.564 110 E N 0.920 121.240 120.200 0.201 0.000 2.435 110 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 110 E C 0.118 176.784 176.600 0.110 0.000 1.029 110 E CA 0.339 56.812 56.400 0.120 0.000 0.865 110 E CB 0.425 30.179 29.700 0.090 0.000 0.833 110 E HN 0.494 nan 8.360 nan 0.000 0.510 111 K N 1.057 121.539 120.400 0.136 0.000 2.501 111 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 111 K C -1.526 175.119 176.600 0.075 0.000 0.934 111 K CA -0.778 55.562 56.287 0.088 0.000 0.797 111 K CB 2.540 35.074 32.500 0.057 0.000 1.270 111 K HN 0.051 nan 8.250 nan 0.000 0.431 112 V N -0.174 119.792 119.914 0.087 0.000 3.012 112 V HA 0.669 4.789 4.120 -0.000 0.000 0.307 112 V C -1.710 174.443 176.094 0.099 0.000 1.166 112 V CA -0.947 61.421 62.300 0.113 0.000 0.974 112 V CB 1.847 33.842 31.823 0.287 0.000 1.040 112 V HN 0.835 nan 8.190 nan 0.000 0.428 113 K N 2.772 123.233 120.400 0.101 0.000 2.413 113 K HA 0.817 5.137 4.320 -0.000 0.000 0.257 113 K C -1.607 175.031 176.600 0.064 0.000 0.946 113 K CA -0.571 55.756 56.287 0.066 0.000 0.823 113 K CB 1.858 34.383 32.500 0.042 0.000 1.109 113 K HN 0.889 nan 8.250 nan 0.000 0.427 114 I N 1.910 122.496 120.570 0.026 0.000 2.846 114 I HA 0.404 4.574 4.170 -0.000 0.000 0.307 114 I C -1.253 174.904 176.117 0.066 0.000 1.053 114 I CA -0.456 60.826 61.300 -0.031 0.000 1.050 114 I CB 2.115 40.020 38.000 -0.158 0.000 1.239 114 I HN 0.753 nan 8.210 nan 0.000 0.439 115 E N 4.886 125.120 120.200 0.058 0.000 2.248 115 E HA 0.533 4.883 4.350 -0.000 0.000 0.267 115 E C -1.903 174.773 176.600 0.126 0.000 0.877 115 E CA -0.430 55.992 56.400 0.037 0.000 0.759 115 E CB 1.742 31.439 29.700 -0.004 0.000 1.182 115 E HN 0.513 nan 8.360 nan 0.000 0.418 116 Y N 0.414 120.695 120.300 -0.033 0.000 2.953 116 Y HA 0.440 4.990 4.550 -0.000 0.000 0.321 116 Y C -1.614 174.289 175.900 0.005 0.000 1.514 116 Y CA -1.046 57.047 58.100 -0.012 0.000 1.091 116 Y CB 0.997 39.443 38.460 -0.024 0.000 1.700 116 Y HN 0.360 nan 8.280 nan 0.000 0.436 117 Q N 1.352 121.272 119.800 0.200 0.000 2.397 117 Q HA 0.373 4.713 4.340 -0.000 0.000 0.275 117 Q C -1.273 174.888 176.000 0.267 0.000 1.090 117 Q CA -1.301 54.546 55.803 0.072 0.000 0.809 117 Q CB 2.459 31.238 28.738 0.068 0.000 1.362 117 Q HN 0.766 nan 8.270 nan 0.000 0.431 118 N N 0.266 119.037 118.700 0.119 0.000 2.418 118 N HA 0.090 4.830 4.740 -0.000 0.000 0.283 118 N C 0.600 176.169 175.510 0.099 0.000 1.267 118 N CA -0.526 52.614 53.050 0.149 0.000 0.975 118 N CB 0.394 38.942 38.487 0.101 0.000 1.167 118 N HN 0.646 nan 8.380 nan 0.000 0.581 119 R N -1.519 118.923 120.500 -0.096 0.000 2.241 119 R HA 0.025 4.365 4.340 -0.000 0.000 0.224 119 R C 0.246 176.480 176.300 -0.110 0.000 1.101 119 R CA 1.204 57.216 56.100 -0.146 0.000 0.995 119 R CB -0.731 29.199 30.300 -0.617 0.000 0.870 119 R HN 0.520 nan 8.270 nan 0.000 0.463 120 F N 0.437 120.445 119.950 0.097 0.000 2.645 120 F HA 0.451 4.978 4.527 -0.000 0.000 0.300 120 F C 1.164 176.839 175.800 -0.207 0.000 1.115 120 F CA 0.104 58.123 58.000 0.031 0.000 1.355 120 F CB 0.833 39.824 39.000 -0.014 0.000 1.026 120 F HN 0.185 nan 8.300 nan 0.000 0.536 121 A N -0.451 122.110 122.820 -0.432 0.000 3.172 121 A HA -0.274 4.046 4.320 -0.000 0.000 0.263 121 A C 0.461 177.796 177.584 -0.415 0.000 1.215 121 A CA 0.746 52.175 52.037 -1.014 0.000 1.065 121 A CB -2.289 16.045 19.000 -1.109 0.000 1.148 121 A HN 0.510 nan 8.150 nan 0.000 0.904 122 E N 0.090 120.186 120.200 -0.174 0.000 2.360 122 E HA 0.370 4.720 4.350 -0.000 0.000 0.269 122 E C 0.027 176.531 176.600 -0.161 0.000 1.022 122 E CA -0.191 56.138 56.400 -0.118 0.000 0.887 122 E CB 1.085 30.764 29.700 -0.034 0.000 0.990 122 E HN 0.323 nan 8.360 nan 0.000 0.426 123 V N 4.427 124.244 119.914 -0.163 0.000 2.530 123 V HA 0.131 4.251 4.120 -0.000 0.000 0.282 123 V C 0.275 176.211 176.094 -0.264 0.000 1.048 123 V CA -0.075 62.106 62.300 -0.199 0.000 0.997 123 V CB 0.623 32.364 31.823 -0.138 0.000 0.987 123 V HN 0.553 nan 8.190 nan 0.000 0.477 124 K N 3.503 123.627 120.400 -0.459 0.000 2.435 124 K HA 0.731 5.051 4.320 -0.000 0.000 0.251 124 K C -1.407 174.926 176.600 -0.444 0.000 0.954 124 K CA -0.755 55.223 56.287 -0.514 0.000 0.820 124 K CB 2.695 34.701 32.500 -0.824 0.000 1.292 124 K HN 0.331 nan 8.250 nan 0.000 0.436 125 V N 2.498 122.281 119.914 -0.218 0.000 2.531 125 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 125 V C -1.092 175.001 176.094 -0.003 0.000 1.034 125 V CA -0.933 61.316 62.300 -0.086 0.000 0.865 125 V CB 1.752 33.543 31.823 -0.053 0.000 0.995 125 V HN 0.600 nan 8.190 nan 0.000 0.424 126 L N 4.328 125.604 121.223 0.088 0.000 2.410 126 L HA 0.665 5.004 4.340 -0.000 0.000 0.270 126 L C -0.480 176.435 176.870 0.075 0.000 0.983 126 L CA -0.068 54.842 54.840 0.115 0.000 0.822 126 L CB 1.995 44.195 42.059 0.236 0.000 1.285 126 L HN 0.794 nan 8.230 nan 0.000 0.409 127 E N 3.800 124.031 120.200 0.052 0.000 2.191 127 E HA 0.817 5.167 4.350 -0.000 0.000 0.278 127 E C -1.461 175.163 176.600 0.040 0.000 0.972 127 E CA -0.603 55.823 56.400 0.043 0.000 0.804 127 E CB 1.576 31.295 29.700 0.031 0.000 1.110 127 E HN 0.861 nan 8.360 nan 0.000 0.394 128 A N 2.718 125.564 122.820 0.042 0.000 2.556 128 A HA 0.748 5.068 4.320 -0.000 0.000 0.294 128 A C -1.119 176.488 177.584 0.038 0.000 1.091 128 A CA -0.428 51.630 52.037 0.034 0.000 0.704 128 A CB 1.860 20.876 19.000 0.026 0.000 1.300 128 A HN 0.692 nan 8.150 nan 0.000 0.406 129 S N -0.120 115.595 115.700 0.025 0.000 2.638 129 S HA 0.805 5.275 4.470 -0.000 0.000 0.274 129 S C -0.091 174.510 174.600 0.001 0.000 1.157 129 S CA 0.094 58.310 58.200 0.026 0.000 0.826 129 S CB 0.948 64.166 63.200 0.031 0.000 1.139 129 S HN 1.175 nan 8.310 nan 0.000 0.474 130 E N -0.698 119.503 120.200 0.001 0.000 3.374 130 E HA -0.304 4.046 4.350 -0.000 0.000 0.319 130 E C 0.871 177.385 176.600 -0.144 0.000 1.492 130 E CA 0.866 57.249 56.400 -0.028 0.000 1.899 130 E CB -1.052 28.654 29.700 0.010 0.000 1.894 130 E HN 0.568 nan 8.360 nan 0.000 0.484 131 L N 0.554 121.674 121.223 -0.171 0.000 1.997 131 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 131 L C 2.454 179.197 176.870 -0.212 0.000 1.074 131 L CA 2.514 57.176 54.840 -0.296 0.000 0.763 131 L CB -0.741 41.240 42.059 -0.129 0.000 0.890 131 L HN 0.564 nan 8.230 nan 0.000 0.434 132 L N -0.403 120.757 121.223 -0.105 0.000 2.046 132 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 132 L C 2.461 179.297 176.870 -0.055 0.000 1.077 132 L CA 2.097 56.897 54.840 -0.068 0.000 0.747 132 L CB -1.097 40.944 42.059 -0.031 0.000 0.896 132 L HN 0.315 nan 8.230 nan 0.000 0.432 133 A N -1.523 121.273 122.820 -0.040 0.000 1.969 133 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 133 A C 2.224 179.815 177.584 0.011 0.000 1.169 133 A CA 1.685 53.732 52.037 0.017 0.000 0.635 133 A CB -0.850 18.178 19.000 0.047 0.000 0.810 133 A HN 0.304 nan 8.150 nan 0.000 0.445 134 V N -0.307 119.543 119.914 -0.106 0.000 2.379 134 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 134 V C 3.038 179.087 176.094 -0.074 0.000 1.044 134 V CA 1.744 63.957 62.300 -0.145 0.000 1.036 134 V CB -1.152 30.391 31.823 -0.466 0.000 0.664 134 V HN 0.585 nan 8.190 nan 0.000 0.453 135 A N 0.025 122.775 122.820 -0.117 0.000 1.902 135 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 135 A C 2.194 179.789 177.584 0.019 0.000 1.181 135 A CA 1.892 53.884 52.037 -0.076 0.000 0.623 135 A CB -0.553 18.388 19.000 -0.099 0.000 0.818 135 A HN 0.491 nan 8.150 nan 0.000 0.443 136 I N -0.616 119.961 120.570 0.013 0.000 2.163 136 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 136 I C 2.846 179.035 176.117 0.121 0.000 1.085 136 I CA 1.792 63.105 61.300 0.022 0.000 1.347 136 I CB -0.486 37.507 38.000 -0.012 0.000 1.044 136 I HN 0.455 nan 8.210 nan 0.000 0.408 137 Q N -0.561 119.365 119.800 0.211 0.000 2.084 137 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 137 Q C 2.116 178.243 176.000 0.211 0.000 0.978 137 Q CA 1.922 57.912 55.803 0.313 0.000 0.844 137 Q CB -0.343 28.559 28.738 0.273 0.000 0.898 137 Q HN 0.596 nan 8.270 nan 0.000 0.426 138 H N 0.593 119.694 119.070 0.050 0.000 2.293 138 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 138 H C 1.910 177.244 175.328 0.011 0.000 1.082 138 H CA 1.585 57.633 56.048 -0.000 0.000 1.308 138 H CB 0.355 30.099 29.762 -0.032 0.000 1.375 138 H HN 0.094 nan 8.280 nan 0.000 0.495 139 E N 0.609 120.996 120.200 0.312 0.000 2.077 139 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 139 E C 2.535 179.244 176.600 0.182 0.000 0.989 139 E CA 1.128 57.704 56.400 0.294 0.000 0.800 139 E CB -0.296 29.510 29.700 0.177 0.000 0.746 139 E HN 0.624 nan 8.360 nan 0.000 0.452 140 I N 1.451 122.097 120.570 0.126 0.000 2.361 140 I HA -0.260 3.909 4.170 -0.000 0.000 0.251 140 I C 1.812 178.000 176.117 0.119 0.000 1.133 140 I CA 1.014 62.382 61.300 0.114 0.000 1.413 140 I CB -0.180 37.898 38.000 0.130 0.000 1.073 140 I HN -0.033 nan 8.210 nan 0.000 0.424 141 D N -0.010 120.430 120.400 0.066 0.000 2.149 141 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 141 D C 2.109 178.389 176.300 -0.033 0.000 0.990 141 D CA 1.222 55.210 54.000 -0.021 0.000 0.839 141 D CB -0.298 40.413 40.800 -0.148 0.000 0.948 141 D HN 0.358 nan 8.370 nan 0.000 0.460 142 H N 0.251 119.332 119.070 0.018 0.000 2.387 142 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 142 H C 2.265 177.611 175.328 0.031 0.000 1.099 142 H CA 0.691 56.753 56.048 0.024 0.000 1.315 142 H CB -0.303 29.486 29.762 0.045 0.000 1.380 142 H HN 0.227 nan 8.280 nan 0.000 0.513 143 L N 0.063 121.382 121.223 0.161 0.000 2.265 143 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 143 L C 0.814 177.732 176.870 0.080 0.000 1.117 143 L CA 1.190 56.090 54.840 0.100 0.000 0.782 143 L CB -0.370 41.736 42.059 0.079 0.000 0.914 143 L HN 0.263 nan 8.230 nan 0.000 0.441 144 N N -0.409 118.338 118.700 0.078 0.000 2.238 144 N HA 0.181 4.921 4.740 -0.000 0.000 0.222 144 N C 0.902 176.442 175.510 0.050 0.000 1.133 144 N CA 0.375 53.461 53.050 0.060 0.000 0.854 144 N CB 0.829 39.353 38.487 0.062 0.000 1.041 144 N HN 0.301 nan 8.380 nan 0.000 0.510 145 G N 0.712 109.551 108.800 0.066 0.000 2.221 145 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.265 145 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.265 145 G C -0.230 174.696 174.900 0.042 0.000 1.041 145 G CA 0.042 45.182 45.100 0.066 0.000 0.807 145 G HN 0.192 nan 8.290 nan 0.000 0.502 146 V N 0.946 120.863 119.914 0.006 0.000 2.417 146 V HA 0.671 4.791 4.120 -0.000 0.000 0.291 146 V C 0.654 176.650 176.094 -0.164 0.000 1.024 146 V CA -0.797 61.470 62.300 -0.055 0.000 0.861 146 V CB 1.772 33.559 31.823 -0.061 0.000 0.985 146 V HN 0.321 nan 8.190 nan 0.000 0.436 147 L N 4.087 125.227 121.223 -0.137 0.000 2.334 147 L HA 0.453 4.793 4.340 -0.000 0.000 0.272 147 L C 1.214 177.951 176.870 -0.221 0.000 1.020 147 L CA -0.675 54.045 54.840 -0.199 0.000 0.812 147 L CB 1.433 43.433 42.059 -0.099 0.000 1.264 147 L HN 0.807 nan 8.230 nan 0.000 0.439 148 F N 1.321 121.073 119.950 -0.331 0.000 2.333 148 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 148 F C 1.742 177.436 175.800 -0.176 0.000 1.083 148 F CA 0.971 58.838 58.000 -0.221 0.000 1.395 148 F CB -1.058 37.873 39.000 -0.116 0.000 1.056 148 F HN 0.222 nan 8.300 nan 0.000 0.529 149 V N -1.676 117.609 119.914 -1.049 0.000 2.913 149 V HA -0.155 3.965 4.120 -0.000 0.000 0.260 149 V C 1.588 177.411 176.094 -0.452 0.000 1.098 149 V CA 1.806 63.526 62.300 -0.968 0.000 1.121 149 V CB -0.940 30.003 31.823 -1.465 0.000 0.714 149 V HN 0.206 nan 8.190 nan 0.000 0.487 150 D N 1.485 121.708 120.400 -0.294 0.000 2.224 150 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 150 D C 1.811 178.052 176.300 -0.098 0.000 0.965 150 D CA 1.273 55.188 54.000 -0.142 0.000 0.852 150 D CB -0.177 40.567 40.800 -0.092 0.000 0.947 150 D HN 0.578 nan 8.370 nan 0.000 0.494 151 K N 0.284 120.628 120.400 -0.094 0.000 2.469 151 K HA 0.200 4.520 4.320 -0.000 0.000 0.201 151 K C 0.373 176.957 176.600 -0.026 0.000 1.028 151 K CA -0.106 56.153 56.287 -0.047 0.000 1.170 151 K CB 0.587 33.072 32.500 -0.026 0.000 0.874 151 K HN 0.080 nan 8.250 nan 0.000 0.507 152 L N 2.171 123.368 121.223 -0.044 0.000 2.371 152 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 152 L C 0.999 177.872 176.870 0.005 0.000 1.124 152 L CA -0.461 54.376 54.840 -0.005 0.000 0.816 152 L CB 1.007 43.060 42.059 -0.010 0.000 1.129 152 L HN 0.202 nan 8.230 nan 0.000 0.448 153 S N 2.341 118.053 115.700 0.021 0.000 2.598 153 S HA 0.125 4.595 4.470 -0.000 0.000 0.256 153 S C 1.313 175.928 174.600 0.024 0.000 1.350 153 S CA -0.533 57.678 58.200 0.017 0.000 0.984 153 S CB 0.588 63.799 63.200 0.020 0.000 0.930 153 S HN 0.487 nan 8.310 nan 0.000 0.577 154 I N 0.140 120.722 120.570 0.019 0.000 2.091 154 I HA -0.211 3.959 4.170 -0.000 0.000 0.239 154 I C 2.533 178.669 176.117 0.032 0.000 1.061 154 I CA 1.592 62.905 61.300 0.021 0.000 1.317 154 I CB -0.729 37.280 38.000 0.015 0.000 1.031 154 I HN 0.562 nan 8.210 nan 0.000 0.401 155 L N 1.062 122.305 121.223 0.034 0.000 1.989 155 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 155 L C 2.453 179.364 176.870 0.068 0.000 1.071 155 L CA 1.980 56.846 54.840 0.043 0.000 0.749 155 L CB -0.728 41.353 42.059 0.037 0.000 0.890 155 L HN 0.062 nan 8.230 nan 0.000 0.431 156 K N -0.287 120.162 120.400 0.081 0.000 2.211 156 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 156 K C 2.268 178.969 176.600 0.168 0.000 1.047 156 K CA 1.379 57.746 56.287 0.134 0.000 0.935 156 K CB -0.512 32.063 32.500 0.125 0.000 0.728 156 K HN 0.403 nan 8.250 nan 0.000 0.452 157 R N 1.131 121.696 120.500 0.107 0.000 2.092 157 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 157 R C 1.818 178.182 176.300 0.106 0.000 1.119 157 R CA 1.153 57.316 56.100 0.106 0.000 0.970 157 R CB 0.186 30.520 30.300 0.057 0.000 0.864 157 R HN -0.037 nan 8.270 nan 0.000 0.440 158 K N 0.795 121.239 120.400 0.073 0.000 2.057 158 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 158 K C 1.889 178.519 176.600 0.050 0.000 1.050 158 K CA 1.266 57.578 56.287 0.041 0.000 0.935 158 K CB -0.295 32.225 32.500 0.033 0.000 0.715 158 K HN 0.211 nan 8.250 nan 0.000 0.439 159 K N 0.489 120.955 120.400 0.111 0.000 2.103 159 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 159 K C 2.125 178.833 176.600 0.180 0.000 1.048 159 K CA 1.063 57.444 56.287 0.156 0.000 0.930 159 K CB -0.231 32.400 32.500 0.218 0.000 0.716 159 K HN 0.100 nan 8.250 nan 0.000 0.444 160 F N 1.787 121.706 119.950 -0.052 0.000 2.102 160 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 160 F C 1.812 177.385 175.800 -0.378 0.000 1.105 160 F CA 1.561 59.251 58.000 -0.516 0.000 1.239 160 F CB 0.119 38.660 39.000 -0.765 0.000 0.991 160 F HN 0.132 nan 8.300 nan 0.000 0.474 161 E N 0.410 120.374 120.200 -0.393 0.000 2.077 161 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 161 E C 2.103 178.535 176.600 -0.281 0.000 0.989 161 E CA 1.256 57.403 56.400 -0.421 0.000 0.800 161 E CB -0.296 29.285 29.700 -0.200 0.000 0.746 161 E HN 0.429 nan 8.360 nan 0.000 0.452 162 K N 1.471 121.783 120.400 -0.148 0.000 2.002 162 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 162 K C 1.899 178.448 176.600 -0.084 0.000 1.048 162 K CA 1.583 57.822 56.287 -0.080 0.000 0.930 162 K CB 0.018 32.510 32.500 -0.014 0.000 0.714 162 K HN 0.051 nan 8.250 nan 0.000 0.438 163 E N 0.827 120.991 120.200 -0.061 0.000 2.204 163 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 163 E C 2.037 178.569 176.600 -0.113 0.000 0.990 163 E CA 0.719 57.114 56.400 -0.008 0.000 0.821 163 E CB -0.027 29.775 29.700 0.170 0.000 0.750 163 E HN 0.344 nan 8.360 nan 0.000 0.477 164 L N 1.086 122.117 121.223 -0.320 0.000 2.044 164 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 164 L C 1.986 178.736 176.870 -0.199 0.000 1.075 164 L CA 1.384 56.002 54.840 -0.370 0.000 0.747 164 L CB 0.008 41.645 42.059 -0.703 0.000 0.903 164 L HN -0.027 nan 8.230 nan 0.000 0.435 165 K N -0.484 119.809 120.400 -0.178 0.000 2.283 165 K HA -0.220 4.100 4.320 -0.000 0.000 0.202 165 K C 1.847 178.406 176.600 -0.068 0.000 1.048 165 K CA 1.042 57.264 56.287 -0.108 0.000 0.948 165 K CB 0.054 32.498 32.500 -0.094 0.000 0.742 165 K HN 0.224 nan 8.250 nan 0.000 0.458 166 E N 1.346 121.510 120.200 -0.060 0.000 2.072 166 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 166 E C 0.780 177.369 176.600 -0.017 0.000 0.985 166 E CA 0.580 56.965 56.400 -0.025 0.000 0.801 166 E CB 0.026 29.726 29.700 -0.001 0.000 0.750 166 E HN 0.169 nan 8.360 nan 0.000 0.452 167 L N 0.000 121.209 121.223 -0.023 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 167 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 167 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502