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 2iot_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NDGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGCQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGCVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.119 176.094 0.041 0.000 1.182 16 V CA 0.000 62.322 62.300 0.037 0.000 1.235 16 V CB 0.000 31.831 31.823 0.014 0.000 1.184 17 V N 3.050 122.991 119.914 0.045 0.000 2.509 17 V HA 0.720 5.075 4.120 0.391 0.000 0.284 17 V C 1.326 177.448 176.094 0.045 0.000 1.047 17 V CA 0.834 63.160 62.300 0.043 0.000 0.952 17 V CB 1.139 32.987 31.823 0.041 0.000 0.988 17 V HN 1.669 nan 8.190 nan 0.000 0.469 18 G N 3.400 112.227 108.800 0.045 0.000 2.198 18 G HA2 -0.139 4.055 3.960 0.391 0.000 0.260 18 G HA3 -0.139 4.055 3.960 0.391 0.000 0.260 18 G C 0.441 175.380 174.900 0.064 0.000 1.025 18 G CA 0.066 45.197 45.100 0.051 0.000 0.769 18 G HN 1.337 nan 8.290 nan 0.000 0.507 19 G N -1.061 107.775 108.800 0.060 0.000 2.522 19 G HA2 0.868 5.062 3.960 0.391 0.000 0.304 19 G HA3 0.868 5.062 3.960 0.391 0.000 0.304 19 G C 0.212 175.156 174.900 0.073 0.000 1.210 19 G CA 0.506 45.650 45.100 0.072 0.000 0.960 19 G HN 1.302 nan 8.290 nan 0.000 0.497 20 T N -2.424 112.185 114.554 0.090 0.000 2.924 20 T HA 0.542 5.126 4.350 0.391 0.000 0.291 20 T C -0.336 174.410 174.700 0.078 0.000 1.045 20 T CA -0.751 61.400 62.100 0.085 0.000 1.015 20 T CB 2.228 71.158 68.868 0.102 0.000 1.103 20 T HN 0.558 nan 8.240 nan 0.000 0.496 21 E N 0.905 121.149 120.200 0.074 0.000 2.299 21 E HA 0.447 5.031 4.350 0.391 0.000 0.272 21 E C 0.210 176.882 176.600 0.121 0.000 1.043 21 E CA -0.706 55.747 56.400 0.088 0.000 0.895 21 E CB 0.405 30.170 29.700 0.107 0.000 1.011 21 E HN 0.850 nan 8.360 nan 0.000 0.432 22 A N 4.573 127.486 122.820 0.154 0.000 2.386 22 A HA 0.067 4.621 4.320 0.391 0.000 0.248 22 A C 0.167 177.837 177.584 0.144 0.000 1.082 22 A CA -0.304 51.840 52.037 0.179 0.000 0.789 22 A CB 0.638 19.820 19.000 0.304 0.000 1.025 22 A HN 0.820 nan 8.150 nan 0.000 0.490 23 Q N 0.222 120.010 119.800 -0.020 0.000 2.373 23 Q HA 0.118 4.693 4.340 0.391 0.000 0.255 23 Q C 1.157 177.083 176.000 -0.123 0.000 0.980 23 Q CA -0.232 55.510 55.803 -0.101 0.000 0.882 23 Q CB 0.544 29.181 28.738 -0.168 0.000 1.249 23 Q HN 0.792 nan 8.270 nan 0.000 0.438 24 R N 1.589 121.964 120.500 -0.208 0.000 2.154 24 R HA -0.220 4.354 4.340 0.391 0.000 0.248 24 R C 0.781 177.119 176.300 0.062 0.000 1.155 24 R CA 2.141 58.145 56.100 -0.159 0.000 0.979 24 R CB 0.068 30.297 30.300 -0.119 0.000 0.869 24 R HN 0.680 nan 8.270 nan 0.000 0.452 25 N N -1.602 117.053 118.700 -0.075 0.000 2.204 25 N HA 0.056 5.030 4.740 0.391 0.000 0.219 25 N C 0.468 175.799 175.510 -0.298 0.000 1.151 25 N CA -0.067 52.875 53.050 -0.180 0.000 0.867 25 N CB 0.662 38.969 38.487 -0.300 0.000 1.043 25 N HN -0.113 nan 8.380 nan 0.000 0.516 26 S N -0.322 115.124 115.700 -0.423 0.000 2.371 26 S HA 0.043 4.747 4.470 0.391 0.000 0.224 26 S C -0.319 173.624 174.600 -1.094 0.000 1.029 26 S CA 0.670 58.330 58.200 -0.900 0.000 0.978 26 S CB -0.162 62.299 63.200 -1.231 0.000 0.833 26 S HN 0.618 nan 8.310 nan 0.000 0.466 27 W N 1.945 123.133 121.300 -0.186 0.000 2.148 27 W HA 0.388 5.285 4.660 0.394 0.000 0.288 27 W C -2.220 174.287 176.519 -0.021 0.000 0.920 27 W CA -1.659 55.577 57.345 -0.181 0.000 1.904 27 W CB 0.341 29.650 29.460 -0.251 0.000 2.083 27 W HN 0.068 nan 8.180 nan 0.000 0.398 28 P HA -0.163 nan 4.420 nan 0.000 0.230 28 P C 1.358 178.760 177.300 0.170 0.000 1.158 28 P CA 1.488 64.665 63.100 0.128 0.000 0.769 28 P CB 0.270 31.989 31.700 0.033 0.000 0.807 29 S N -1.893 113.936 115.700 0.215 0.000 2.524 29 S HA 0.001 4.705 4.470 0.391 0.000 0.216 29 S C 1.113 175.846 174.600 0.222 0.000 0.987 29 S CA -0.300 58.024 58.200 0.207 0.000 0.909 29 S CB -0.685 62.645 63.200 0.217 0.000 0.781 29 S HN 0.073 nan 8.310 nan 0.000 0.521 30 Q N 1.940 121.900 119.800 0.267 0.000 2.297 30 Q HA 0.496 5.071 4.340 0.391 0.000 0.267 30 Q C -0.403 175.782 176.000 0.309 0.000 1.006 30 Q CA -0.271 55.686 55.803 0.257 0.000 0.896 30 Q CB 0.338 29.201 28.738 0.209 0.000 1.186 30 Q HN 0.630 nan 8.270 nan 0.000 0.392 31 I N -0.191 120.567 120.570 0.313 0.000 2.957 31 I HA 0.690 5.094 4.170 0.391 0.000 0.310 31 I C -0.734 175.624 176.117 0.403 0.000 1.063 31 I CA -0.807 60.673 61.300 0.300 0.000 1.033 31 I CB 2.448 40.541 38.000 0.156 0.000 1.230 31 I HN 0.444 nan 8.210 nan 0.000 0.447 32 S N 3.345 119.168 115.700 0.205 0.000 2.433 32 S HA 0.655 5.360 4.470 0.391 0.000 0.310 32 S C -0.924 173.698 174.600 0.036 0.000 1.097 32 S CA -0.558 57.713 58.200 0.119 0.000 1.103 32 S CB 0.611 63.652 63.200 -0.265 0.000 0.992 32 S HN 0.705 nan 8.310 nan 0.000 0.469 33 L N 6.072 127.294 121.223 -0.002 0.000 2.257 33 L HA 0.531 5.106 4.340 0.391 0.000 0.290 33 L C -0.416 176.425 176.870 -0.049 0.000 1.044 33 L CA 0.427 55.252 54.840 -0.025 0.000 0.810 33 L CB 0.930 42.975 42.059 -0.024 0.000 1.193 33 L HN 0.741 nan 8.230 nan 0.000 0.425 34 Q N 3.929 123.756 119.800 0.044 0.000 2.399 34 Q HA 0.442 5.017 4.340 0.391 0.000 0.276 34 Q C -1.246 174.962 176.000 0.347 0.000 1.098 34 Q CA -0.676 55.213 55.803 0.143 0.000 0.827 34 Q CB 2.355 31.164 28.738 0.118 0.000 1.386 34 Q HN 0.701 nan 8.270 nan 0.000 0.443 35 Y N -1.538 118.915 120.300 0.255 0.000 3.326 35 Y HA 0.333 5.106 4.550 0.370 0.000 0.306 35 Y C 1.601 177.572 175.900 0.119 0.000 1.652 35 Y CA -0.150 58.083 58.100 0.221 0.000 0.810 35 Y CB -0.675 37.831 38.460 0.077 0.000 1.269 35 Y HN 0.614 nan 8.280 nan 0.000 0.744 36 S N 0.173 115.779 115.700 -0.158 0.000 2.497 36 S HA -0.133 4.572 4.470 0.391 0.000 0.260 36 S C 0.555 175.061 174.600 -0.157 0.000 0.988 36 S CA 0.748 58.863 58.200 -0.141 0.000 0.967 36 S CB -1.742 61.410 63.200 -0.080 0.000 0.741 36 S HN 0.820 nan 8.310 nan 0.000 0.521 37 S N -1.180 114.398 115.700 -0.203 0.000 2.806 37 S HA 0.801 5.505 4.470 0.391 0.000 0.315 37 S C -1.150 173.259 174.600 -0.320 0.000 1.127 37 S CA -1.244 56.868 58.200 -0.147 0.000 0.918 37 S CB 0.381 63.541 63.200 -0.066 0.000 1.240 37 S HN 0.459 nan 8.310 nan 0.000 0.552 38 W N -0.312 120.896 121.300 -0.153 0.000 2.736 38 W HA 0.757 5.649 4.660 0.388 0.000 0.335 38 W C -0.316 176.053 176.519 -0.251 0.000 1.059 38 W CA -0.587 56.637 57.345 -0.200 0.000 1.226 38 W CB 2.110 31.488 29.460 -0.137 0.000 1.416 38 W HN 0.972 nan 8.180 nan 0.000 0.505 39 A N 1.559 124.257 122.820 -0.203 0.000 2.356 39 A HA 0.488 5.042 4.320 0.391 0.000 0.310 39 A C -1.458 176.046 177.584 -0.133 0.000 1.075 39 A CA -0.827 51.050 52.037 -0.267 0.000 0.746 39 A CB 0.581 19.264 19.000 -0.529 0.000 1.221 39 A HN 0.767 nan 8.150 nan 0.000 0.443 40 H N 1.120 120.153 119.070 -0.060 0.000 2.848 40 H HA 0.366 5.082 4.556 0.267 0.000 0.341 40 H C 0.943 176.364 175.328 0.155 0.000 1.060 40 H CA 1.739 57.796 56.048 0.016 0.000 1.444 40 H CB 1.150 30.877 29.762 -0.057 0.000 1.446 40 H HN 0.593 nan 8.280 nan 0.000 0.583 41 T N 2.787 117.183 114.554 -0.263 0.000 2.989 41 T HA 0.248 4.832 4.350 0.391 0.000 0.250 41 T C -0.376 174.194 174.700 -0.217 0.000 0.981 41 T CA 0.550 62.628 62.100 -0.037 0.000 0.980 41 T CB 0.175 69.146 68.868 0.171 0.000 1.133 41 T HN 0.620 nan 8.240 nan 0.000 0.489 42 c N -0.026 118.289 118.600 -0.475 0.000 3.321 42 c HA 0.798 5.603 4.570 0.391 0.000 0.329 42 c C 0.754 174.799 174.090 -0.076 0.000 1.394 42 c CA -0.989 55.222 56.329 -0.197 0.000 1.291 42 c CB 1.205 43.647 42.510 -0.113 0.000 1.606 42 c HN 0.567 nan 8.230 nan 0.000 0.463 43 G N -0.374 108.511 108.800 0.143 0.000 2.557 43 G HA2 0.812 5.007 3.960 0.391 0.000 0.302 43 G HA3 0.812 5.007 3.960 0.391 0.000 0.302 43 G C -0.293 174.688 174.900 0.135 0.000 1.311 43 G CA 0.168 45.424 45.100 0.260 0.000 1.030 43 G HN 1.470 nan 8.290 nan 0.000 0.509 44 G N -2.436 106.457 108.800 0.154 0.000 2.506 44 G HA2 0.528 4.722 3.960 0.391 0.000 0.292 44 G HA3 0.528 4.722 3.960 0.391 0.000 0.292 44 G C -1.431 173.538 174.900 0.116 0.000 1.425 44 G CA -0.372 44.790 45.100 0.103 0.000 0.788 44 G HN 0.708 nan 8.290 nan 0.000 0.490 45 T N 0.650 115.263 114.554 0.098 0.000 2.841 45 T HA 0.457 5.041 4.350 0.391 0.000 0.285 45 T C -0.632 174.138 174.700 0.117 0.000 0.991 45 T CA -0.361 61.802 62.100 0.105 0.000 0.966 45 T CB 1.654 70.564 68.868 0.070 0.000 0.962 45 T HN 0.584 nan 8.240 nan 0.000 0.438 46 L N 5.642 126.940 121.223 0.127 0.000 2.369 46 L HA 0.404 4.979 4.340 0.391 0.000 0.279 46 L C 0.933 177.875 176.870 0.121 0.000 1.108 46 L CA 0.218 55.132 54.840 0.122 0.000 0.852 46 L CB -0.120 42.006 42.059 0.112 0.000 1.169 46 L HN 0.777 nan 8.230 nan 0.000 0.452 47 I N 0.913 121.563 120.570 0.132 0.000 3.939 47 I HA 0.384 4.788 4.170 0.391 0.000 0.313 47 I C 0.514 176.697 176.117 0.110 0.000 1.274 47 I CA -0.097 61.267 61.300 0.108 0.000 1.301 47 I CB -0.025 38.024 38.000 0.081 0.000 1.105 47 I HN 0.391 nan 8.210 nan 0.000 0.427 48 R N 1.085 121.685 120.500 0.166 0.000 2.799 48 R HA 0.380 4.954 4.340 0.391 0.000 0.270 48 R C 0.186 176.578 176.300 0.152 0.000 1.010 48 R CA -0.608 55.597 56.100 0.175 0.000 0.916 48 R CB 1.064 31.540 30.300 0.294 0.000 1.228 48 R HN 0.077 nan 8.270 nan 0.000 0.469 49 Q N 0.802 120.668 119.800 0.111 0.000 2.291 49 Q HA -0.141 4.433 4.340 0.391 0.000 0.206 49 Q C 0.594 176.614 176.000 0.033 0.000 0.976 49 Q CA 1.591 57.433 55.803 0.064 0.000 0.875 49 Q CB 0.145 28.910 28.738 0.045 0.000 0.927 49 Q HN 0.430 nan 8.270 nan 0.000 0.450 50 N N -1.893 116.829 118.700 0.036 0.000 2.238 50 N HA 0.029 5.003 4.740 0.391 0.000 0.235 50 N C -1.276 174.063 175.510 -0.285 0.000 1.209 50 N CA -0.144 52.831 53.050 -0.126 0.000 0.879 50 N CB 0.044 38.418 38.487 -0.188 0.000 1.136 50 N HN 0.049 nan 8.380 nan 0.000 0.517 51 W N 0.234 121.532 121.300 -0.003 0.000 2.957 51 W HA 0.629 5.517 4.660 0.381 0.000 0.336 51 W C -0.950 175.574 176.519 0.009 0.000 1.087 51 W CA -0.761 56.581 57.345 -0.005 0.000 1.235 51 W CB 2.001 31.450 29.460 -0.020 0.000 1.399 51 W HN -0.328 nan 8.180 nan 0.000 0.480 52 V N 4.586 124.665 119.914 0.275 0.000 2.604 52 V HA 0.446 4.800 4.120 0.391 0.000 0.305 52 V C -0.255 175.954 176.094 0.192 0.000 1.043 52 V CA -1.132 61.277 62.300 0.182 0.000 0.888 52 V CB 1.850 33.738 31.823 0.107 0.000 0.995 52 V HN 0.603 nan 8.190 nan 0.000 0.429 53 M N 4.373 124.061 119.600 0.146 0.000 2.129 53 M HA 0.592 5.306 4.480 0.391 0.000 0.348 53 M C -0.371 175.977 176.300 0.080 0.000 1.116 53 M CA 0.397 55.772 55.300 0.125 0.000 1.022 53 M CB 1.310 33.974 32.600 0.107 0.000 1.599 53 M HN 0.829 nan 8.290 nan 0.000 0.449 54 T N 2.789 117.374 114.554 0.052 0.000 2.654 54 T HA 0.823 5.408 4.350 0.391 0.000 0.289 54 T C -1.397 173.249 174.700 -0.091 0.000 1.062 54 T CA -0.492 61.600 62.100 -0.014 0.000 1.041 54 T CB 1.487 70.343 68.868 -0.021 0.000 1.417 54 T HN 0.793 nan 8.240 nan 0.000 0.510 55 A N 0.463 123.170 122.820 -0.188 0.000 2.327 55 A HA 0.719 5.274 4.320 0.391 0.000 0.283 55 A C 1.451 178.772 177.584 -0.439 0.000 1.127 55 A CA 0.220 52.063 52.037 -0.322 0.000 0.810 55 A CB 0.291 19.053 19.000 -0.396 0.000 1.066 55 A HN 1.141 nan 8.150 nan 0.000 0.492 56 A N 1.064 123.517 122.820 -0.612 0.000 1.933 56 A HA -0.152 4.402 4.320 0.391 0.000 0.218 56 A C 1.806 178.956 177.584 -0.724 0.000 1.175 56 A CA 1.794 53.359 52.037 -0.788 0.000 0.628 56 A CB -1.000 17.197 19.000 -1.338 0.000 0.814 56 A HN 1.091 nan 8.150 nan 0.000 0.444 57 H N -1.605 117.040 119.070 -0.709 0.000 2.491 57 H HA -0.083 4.716 4.556 0.405 0.000 0.290 57 H C 1.848 177.139 175.328 -0.062 0.000 1.050 57 H CA 1.426 57.370 56.048 -0.173 0.000 1.309 57 H CB -0.829 28.957 29.762 0.039 0.000 1.392 57 H HN 0.420 nan 8.280 nan 0.000 0.554 58 c N 1.483 119.768 118.600 -0.525 0.000 2.432 58 c HA -0.028 4.777 4.570 0.391 0.000 0.280 58 c C 2.477 176.488 174.090 -0.131 0.000 1.353 58 c CA 0.893 57.031 56.329 -0.319 0.000 1.766 58 c CB -0.639 41.672 42.510 -0.330 0.000 1.924 58 c HN 0.669 nan 8.230 nan 0.000 0.509 59 V N -2.854 116.995 119.914 -0.108 0.000 3.121 59 V HA 0.260 4.614 4.120 0.391 0.000 0.344 59 V C 0.950 177.060 176.094 0.027 0.000 1.390 59 V CA 0.503 62.785 62.300 -0.030 0.000 1.177 59 V CB -0.577 31.236 31.823 -0.017 0.000 1.163 59 V HN 0.204 nan 8.190 nan 0.000 0.484 60 D N 1.731 122.169 120.400 0.064 0.000 2.144 60 D HA -0.013 4.862 4.640 0.391 0.000 0.200 60 D C 1.218 177.568 176.300 0.082 0.000 0.978 60 D CA 0.970 55.055 54.000 0.141 0.000 0.833 60 D CB 0.136 41.072 40.800 0.227 0.000 0.961 60 D HN 0.507 nan 8.370 nan 0.000 0.470 61 R N 1.408 121.928 120.500 0.033 0.000 2.441 61 R HA 0.118 4.693 4.340 0.391 0.000 0.284 61 R C 0.447 176.746 176.300 -0.002 0.000 1.070 61 R CA -0.178 55.920 56.100 -0.004 0.000 1.047 61 R CB 0.721 30.982 30.300 -0.065 0.000 1.016 61 R HN 0.000 nan 8.270 nan 0.000 0.477 62 E N 3.716 123.918 120.200 0.003 0.000 2.888 62 E HA -0.006 4.578 4.350 0.391 0.000 0.271 62 E C 0.032 176.638 176.600 0.010 0.000 1.527 62 E CA 0.255 56.663 56.400 0.014 0.000 1.700 62 E CB -0.379 29.331 29.700 0.016 0.000 1.410 62 E HN 0.349 nan 8.360 nan 0.000 0.445 63 L N -0.014 121.213 121.223 0.006 0.000 2.431 63 L HA 0.266 4.841 4.340 0.391 0.000 0.260 63 L C 0.984 177.901 176.870 0.078 0.000 1.098 63 L CA -0.515 54.342 54.840 0.029 0.000 0.800 63 L CB 0.707 42.765 42.059 -0.002 0.000 1.210 63 L HN -0.100 nan 8.230 nan 0.000 0.465 64 T N 0.447 115.067 114.554 0.110 0.000 2.902 64 T HA 0.703 5.287 4.350 0.391 0.000 0.280 64 T C -0.459 174.412 174.700 0.286 0.000 0.992 64 T CA -0.569 61.621 62.100 0.151 0.000 1.015 64 T CB 1.280 70.204 68.868 0.094 0.000 1.044 64 T HN 0.738 nan 8.240 nan 0.000 0.520 65 R N -1.279 119.282 120.500 0.102 0.000 3.112 65 R HA 0.494 5.069 4.340 0.391 0.000 0.271 65 R C -2.592 173.656 176.300 -0.088 0.000 1.008 65 R CA -0.860 55.168 56.100 -0.120 0.000 0.903 65 R CB 0.259 30.217 30.300 -0.570 0.000 1.267 65 R HN 0.396 nan 8.270 nan 0.000 0.514 66 V N 2.239 122.098 119.914 -0.092 0.000 2.459 66 V HA 0.561 4.916 4.120 0.391 0.000 0.295 66 V C -0.600 175.435 176.094 -0.099 0.000 1.029 66 V CA -0.691 61.571 62.300 -0.062 0.000 0.874 66 V CB 1.929 33.733 31.823 -0.032 0.000 0.985 66 V HN 0.545 nan 8.190 nan 0.000 0.438 67 V N 5.833 125.684 119.914 -0.105 0.000 2.378 67 V HA 0.506 4.861 4.120 0.391 0.000 0.288 67 V C -0.089 175.933 176.094 -0.121 0.000 1.016 67 V CA -0.641 61.536 62.300 -0.204 0.000 0.840 67 V CB 1.625 33.296 31.823 -0.253 0.000 0.994 67 V HN 0.720 nan 8.190 nan 0.000 0.431 68 V N 1.693 121.528 119.914 -0.132 0.000 2.713 68 V HA 0.988 5.343 4.120 0.391 0.000 0.307 68 V C 0.993 177.063 176.094 -0.041 0.000 1.052 68 V CA 0.146 62.432 62.300 -0.023 0.000 0.967 68 V CB 1.115 32.939 31.823 0.001 0.000 1.019 68 V HN 1.541 nan 8.190 nan 0.000 0.459 69 G N 1.549 110.393 108.800 0.073 0.000 2.198 69 G HA2 -0.254 3.941 3.960 0.391 0.000 0.260 69 G HA3 -0.254 3.941 3.960 0.391 0.000 0.260 69 G C -0.067 174.860 174.900 0.046 0.000 1.025 69 G CA 0.649 45.802 45.100 0.088 0.000 0.769 69 G HN 1.436 nan 8.290 nan 0.000 0.507 70 E N -0.968 119.308 120.200 0.126 0.000 2.249 70 E HA 0.663 5.248 4.350 0.391 0.000 0.280 70 E C 0.775 177.653 176.600 0.464 0.000 1.016 70 E CA -0.668 55.818 56.400 0.144 0.000 0.830 70 E CB 0.813 30.488 29.700 -0.043 0.000 1.081 70 E HN 0.406 nan 8.360 nan 0.000 0.395 71 H N 2.885 122.124 119.070 0.281 0.000 2.258 71 H HA 0.351 5.144 4.556 0.394 0.000 0.250 71 H C -0.477 175.117 175.328 0.443 0.000 0.908 71 H CA 0.048 56.319 56.048 0.372 0.000 1.096 71 H CB 0.543 30.407 29.762 0.170 0.000 1.422 71 H HN 0.395 nan 8.280 nan 0.000 0.469 72 N N 1.103 119.906 118.700 0.170 0.000 2.417 72 N HA 0.121 5.095 4.740 0.391 0.000 0.274 72 N C 0.539 176.025 175.510 -0.041 0.000 0.987 72 N CA -0.096 52.995 53.050 0.068 0.000 0.912 72 N CB 1.407 39.948 38.487 0.090 0.000 1.177 72 N HN 0.362 nan 8.380 nan 0.000 0.490 73 L N 3.039 124.169 121.223 -0.155 0.000 2.217 73 L HA -0.043 4.532 4.340 0.391 0.000 0.211 73 L C 0.933 177.747 176.870 -0.093 0.000 1.107 73 L CA 1.051 55.749 54.840 -0.237 0.000 0.783 73 L CB -0.067 41.785 42.059 -0.345 0.000 0.919 73 L HN 0.512 nan 8.230 nan 0.000 0.442 74 N N -1.623 117.051 118.700 -0.042 0.000 2.325 74 N HA 0.049 5.024 4.740 0.391 0.000 0.182 74 N C -0.010 175.503 175.510 0.005 0.000 1.088 74 N CA 0.162 53.205 53.050 -0.012 0.000 0.879 74 N CB 0.447 38.933 38.487 -0.001 0.000 0.983 74 N HN 0.323 nan 8.380 nan 0.000 0.471 75 Q N -0.151 119.657 119.800 0.013 0.000 2.399 75 Q HA 0.313 4.888 4.340 0.391 0.000 0.276 75 Q C -1.229 174.790 176.000 0.031 0.000 1.098 75 Q CA -0.972 54.846 55.803 0.025 0.000 0.827 75 Q CB 1.515 30.274 28.738 0.035 0.000 1.386 75 Q HN -0.015 nan 8.270 nan 0.000 0.443 76 N N 1.146 119.865 118.700 0.030 0.000 2.406 76 N HA 0.025 5.000 4.740 0.391 0.000 0.251 76 N C -0.367 175.154 175.510 0.019 0.000 1.069 76 N CA 0.316 53.387 53.050 0.035 0.000 0.947 76 N CB 0.674 39.179 38.487 0.031 0.000 1.111 76 N HN 0.502 nan 8.380 nan 0.000 0.497 77 D N 2.776 123.181 120.400 0.007 0.000 2.289 77 D HA 0.052 4.926 4.640 0.391 0.000 0.207 77 D C 0.832 177.084 176.300 -0.080 0.000 0.966 77 D CA 0.921 54.906 54.000 -0.026 0.000 0.868 77 D CB 0.059 40.844 40.800 -0.026 0.000 0.943 77 D HN 0.812 nan 8.370 nan 0.000 0.514 78 G N 1.210 109.972 108.800 -0.064 0.000 2.160 78 G HA2 -0.282 3.913 3.960 0.391 0.000 0.244 78 G HA3 -0.282 3.913 3.960 0.391 0.000 0.244 78 G C 0.897 175.717 174.900 -0.133 0.000 1.022 78 G CA 1.124 46.182 45.100 -0.071 0.000 0.741 78 G HN 0.436 nan 8.290 nan 0.000 0.508 79 T N -3.394 111.048 114.554 -0.187 0.000 3.080 79 T HA 0.411 4.996 4.350 0.391 0.000 0.280 79 T C 0.376 174.967 174.700 -0.182 0.000 0.926 79 T CA 0.586 62.528 62.100 -0.265 0.000 0.883 79 T CB 0.768 69.254 68.868 -0.637 0.000 1.194 79 T HN 0.358 nan 8.240 nan 0.000 0.541 80 E N 1.978 122.060 120.200 -0.196 0.000 2.366 80 E HA 0.518 5.103 4.350 0.391 0.000 0.266 80 E C -0.402 175.966 176.600 -0.388 0.000 1.051 80 E CA -0.091 56.104 56.400 -0.341 0.000 0.884 80 E CB 0.565 29.935 29.700 -0.549 0.000 1.006 80 E HN 0.435 nan 8.360 nan 0.000 0.417 81 Q N 1.601 121.126 119.800 -0.457 0.000 2.292 81 Q HA 0.340 4.915 4.340 0.391 0.000 0.270 81 Q C -1.368 174.365 176.000 -0.445 0.000 1.024 81 Q CA -0.620 54.996 55.803 -0.311 0.000 0.768 81 Q CB 1.431 30.089 28.738 -0.134 0.000 1.250 81 Q HN 0.514 nan 8.270 nan 0.000 0.447 82 Y N 0.968 121.202 120.300 -0.110 0.000 2.335 82 Y HA 0.554 5.337 4.550 0.388 0.000 0.339 82 Y C -0.096 175.712 175.900 -0.154 0.000 0.987 82 Y CA -0.841 57.156 58.100 -0.173 0.000 1.140 82 Y CB 1.243 39.562 38.460 -0.235 0.000 1.173 82 Y HN 0.259 nan 8.280 nan 0.000 0.486 83 V N 2.360 122.250 119.914 -0.040 0.000 2.841 83 V HA 0.687 5.041 4.120 0.391 0.000 0.310 83 V C 0.357 176.403 176.094 -0.079 0.000 1.090 83 V CA -1.126 61.141 62.300 -0.055 0.000 0.930 83 V CB 1.985 33.773 31.823 -0.058 0.000 1.014 83 V HN 0.947 nan 8.190 nan 0.000 0.425 84 G N 1.732 110.494 108.800 -0.063 0.000 2.572 84 G HA2 0.493 4.687 3.960 0.391 0.000 0.261 84 G HA3 0.493 4.687 3.960 0.391 0.000 0.261 84 G C -0.615 174.259 174.900 -0.044 0.000 1.197 84 G CA -0.379 44.695 45.100 -0.043 0.000 0.870 84 G HN 0.594 nan 8.290 nan 0.000 0.548 85 V N 1.053 120.955 119.914 -0.019 0.000 2.364 85 V HA 0.171 4.525 4.120 0.391 0.000 0.272 85 V C 1.122 177.192 176.094 -0.040 0.000 1.036 85 V CA -0.163 62.115 62.300 -0.036 0.000 0.880 85 V CB 1.057 32.878 31.823 -0.002 0.000 0.991 85 V HN 0.997 nan 8.190 nan 0.000 0.460 86 Q N 3.941 123.688 119.800 -0.089 0.000 2.123 86 Q HA 0.113 4.688 4.340 0.391 0.000 0.196 86 Q C 0.810 176.767 176.000 -0.071 0.000 0.958 86 Q CA 1.102 56.854 55.803 -0.085 0.000 0.841 86 Q CB 0.446 29.108 28.738 -0.128 0.000 0.915 86 Q HN 0.654 nan 8.270 nan 0.000 0.455 87 K N 0.151 120.492 120.400 -0.099 0.000 2.525 87 K HA 0.420 4.974 4.320 0.391 0.000 0.254 87 K C -1.716 174.882 176.600 -0.003 0.000 0.934 87 K CA -0.459 55.801 56.287 -0.045 0.000 0.802 87 K CB 1.528 33.998 32.500 -0.050 0.000 1.295 87 K HN 0.030 nan 8.250 nan 0.000 0.433 88 I N 4.046 124.648 120.570 0.052 0.000 2.355 88 I HA 0.269 4.674 4.170 0.391 0.000 0.288 88 I C -0.751 175.450 176.117 0.139 0.000 0.999 88 I CA -1.065 60.291 61.300 0.093 0.000 1.163 88 I CB 1.847 39.892 38.000 0.074 0.000 1.316 88 I HN 0.187 nan 8.210 nan 0.000 0.454 89 V N 7.565 127.602 119.914 0.204 0.000 2.304 89 V HA 0.300 4.654 4.120 0.391 0.000 0.278 89 V C 0.206 176.492 176.094 0.321 0.000 1.018 89 V CA -0.635 61.806 62.300 0.235 0.000 0.814 89 V CB 1.409 33.360 31.823 0.213 0.000 1.021 89 V HN 0.390 nan 8.190 nan 0.000 0.440 90 V N 3.591 123.663 119.914 0.264 0.000 2.785 90 V HA 0.280 4.635 4.120 0.391 0.000 0.300 90 V C 0.583 176.848 176.094 0.286 0.000 1.062 90 V CA -0.719 61.719 62.300 0.230 0.000 1.029 90 V CB 1.351 33.276 31.823 0.169 0.000 1.024 90 V HN 0.797 nan 8.190 nan 0.000 0.477 91 H N 5.606 124.675 119.070 -0.000 0.000 3.004 91 H HA 0.070 4.859 4.556 0.388 0.000 0.316 91 H C -1.781 173.567 175.328 0.033 0.000 1.014 91 H CA -1.317 54.595 56.048 -0.227 0.000 1.454 91 H CB 1.605 31.004 29.762 -0.604 0.000 1.472 91 H HN 0.372 nan 8.280 nan 0.000 0.571 92 P HA -0.163 nan 4.420 nan 0.000 0.220 92 P C 0.551 177.968 177.300 0.195 0.000 1.144 92 P CA 1.140 64.276 63.100 0.060 0.000 0.800 92 P CB 0.063 31.697 31.700 -0.110 0.000 0.772 93 Y N -2.832 117.540 120.300 0.119 0.000 2.466 93 Y HA 0.102 4.885 4.550 0.389 0.000 0.272 93 Y C 0.868 176.693 175.900 -0.125 0.000 1.169 93 Y CA -1.419 56.535 58.100 -0.243 0.000 1.285 93 Y CB -0.879 37.002 38.460 -0.967 0.000 1.078 93 Y HN 0.092 nan 8.280 nan 0.000 0.523 94 W N 2.593 123.950 121.300 0.094 0.000 2.251 94 W HA 0.142 5.048 4.660 0.410 0.000 0.327 94 W C -0.627 175.930 176.519 0.063 0.000 1.361 94 W CA 0.071 57.472 57.345 0.094 0.000 1.234 94 W CB 0.633 30.146 29.460 0.088 0.000 1.212 94 W HN 0.009 nan 8.180 nan 0.000 0.557 95 N N 3.948 122.112 118.700 -0.893 0.000 2.442 95 N HA 0.059 5.033 4.740 0.391 0.000 0.274 95 N C 0.607 175.262 175.510 -1.424 0.000 1.002 95 N CA -0.149 52.383 53.050 -0.862 0.000 0.910 95 N CB 1.806 40.022 38.487 -0.452 0.000 1.244 95 N HN 0.479 nan 8.380 nan 0.000 0.492 96 T N 1.191 115.135 114.554 -1.017 0.000 2.929 96 T HA -0.056 4.529 4.350 0.391 0.000 0.271 96 T C 0.380 174.867 174.700 -0.356 0.000 1.085 96 T CA 1.325 63.082 62.100 -0.571 0.000 1.125 96 T CB 0.015 68.825 68.868 -0.095 0.000 0.874 96 T HN 0.458 nan 8.240 nan 0.000 0.494 97 D N 0.738 120.935 120.400 -0.338 0.000 2.349 97 D HA 0.161 5.035 4.640 0.391 0.000 0.215 97 D C 0.655 176.812 176.300 -0.240 0.000 1.016 97 D CA 0.366 54.233 54.000 -0.222 0.000 0.870 97 D CB 0.213 40.910 40.800 -0.170 0.000 0.917 97 D HN 0.453 nan 8.370 nan 0.000 0.524 98 D N -2.038 118.154 120.400 -0.346 0.000 3.076 98 D HA 0.539 5.414 4.640 0.391 0.000 0.301 98 D C 0.103 176.219 176.300 -0.307 0.000 1.260 98 D CA 0.371 54.202 54.000 -0.283 0.000 1.027 98 D CB 1.056 41.723 40.800 -0.223 0.000 1.370 98 D HN -0.147 nan 8.370 nan 0.000 0.602 99 A N -1.385 121.418 122.820 -0.029 0.000 3.612 99 A HA 0.269 4.823 4.320 0.391 0.000 0.226 99 A C 1.479 179.074 177.584 0.020 0.000 0.966 99 A CA 1.409 53.454 52.037 0.013 0.000 1.801 99 A CB -2.239 16.771 19.000 0.018 0.000 0.830 99 A HN 1.974 nan 8.150 nan 0.000 0.752 100 G N -2.386 106.458 108.800 0.074 0.000 2.482 100 G HA2 0.204 4.399 3.960 0.391 0.000 0.214 100 G HA3 0.204 4.399 3.960 0.391 0.000 0.214 100 G C 0.386 175.390 174.900 0.173 0.000 1.271 100 G CA 0.635 45.736 45.100 0.001 0.000 0.944 100 G HN 1.905 nan 8.290 nan 0.000 0.568 101 Y N -1.147 119.192 120.300 0.065 0.000 4.079 101 Y HA -0.160 4.623 4.550 0.388 0.000 0.223 101 Y C 0.896 176.702 175.900 -0.158 0.000 1.155 101 Y CA 1.077 59.069 58.100 -0.180 0.000 1.805 101 Y CB -1.722 36.649 38.460 -0.149 0.000 1.571 101 Y HN 0.704 nan 8.280 nan 0.000 0.654 102 D N 1.610 121.960 120.400 -0.083 0.000 2.608 102 D HA 0.439 5.314 4.640 0.391 0.000 0.224 102 D C -0.096 175.955 176.300 -0.414 0.000 1.123 102 D CA 0.380 54.160 54.000 -0.366 0.000 1.030 102 D CB -0.364 40.351 40.800 -0.141 0.000 1.093 102 D HN 0.476 nan 8.370 nan 0.000 0.497 103 I N 0.681 120.964 120.570 -0.478 0.000 2.775 103 I HA 0.643 5.047 4.170 0.391 0.000 0.295 103 I C -1.855 174.119 176.117 -0.238 0.000 1.287 103 I CA -0.600 60.472 61.300 -0.380 0.000 1.029 103 I CB 1.765 39.434 38.000 -0.552 0.000 1.282 103 I HN 0.199 nan 8.210 nan 0.000 0.426 104 A N 7.336 130.151 122.820 -0.008 0.000 2.574 104 A HA 0.762 5.317 4.320 0.391 0.000 0.297 104 A C -2.087 175.660 177.584 0.271 0.000 1.062 104 A CA -0.545 51.602 52.037 0.185 0.000 0.686 104 A CB 1.743 20.759 19.000 0.028 0.000 1.285 104 A HN 0.597 nan 8.150 nan 0.000 0.403 105 L N 2.041 123.473 121.223 0.349 0.000 2.322 105 L HA 0.548 5.122 4.340 0.391 0.000 0.281 105 L C -1.056 176.037 176.870 0.372 0.000 1.014 105 L CA -0.546 54.488 54.840 0.323 0.000 0.815 105 L CB 1.557 43.712 42.059 0.161 0.000 1.247 105 L HN 0.624 nan 8.230 nan 0.000 0.421 106 L N 3.907 125.321 121.223 0.318 0.000 2.298 106 L HA 0.528 5.102 4.340 0.391 0.000 0.284 106 L C 0.012 176.825 176.870 -0.094 0.000 1.013 106 L CA -0.503 54.410 54.840 0.122 0.000 0.824 106 L CB 1.749 43.844 42.059 0.060 0.000 1.221 106 L HN 0.559 nan 8.230 nan 0.000 0.418 107 R N 3.770 123.992 120.500 -0.462 0.000 2.234 107 R HA 0.502 5.077 4.340 0.391 0.000 0.324 107 R C -0.729 175.283 176.300 -0.480 0.000 1.054 107 R CA -0.501 55.004 56.100 -0.991 0.000 0.912 107 R CB 0.660 30.238 30.300 -1.204 0.000 1.030 107 R HN 0.598 nan 8.270 nan 0.000 0.455 108 L N 3.904 124.877 121.223 -0.415 0.000 2.395 108 L HA 0.238 4.812 4.340 0.391 0.000 0.269 108 L C 1.514 178.262 176.870 -0.204 0.000 1.133 108 L CA -0.337 54.367 54.840 -0.226 0.000 0.812 108 L CB 1.303 43.268 42.059 -0.157 0.000 1.125 108 L HN 0.826 nan 8.230 nan 0.000 0.452 109 A N 2.215 124.957 122.820 -0.131 0.000 1.933 109 A HA -0.083 4.471 4.320 0.391 0.000 0.218 109 A C 0.783 178.317 177.584 -0.085 0.000 1.175 109 A CA 1.269 53.248 52.037 -0.098 0.000 0.628 109 A CB -0.117 18.846 19.000 -0.061 0.000 0.814 109 A HN 0.775 nan 8.150 nan 0.000 0.444 110 Q N -1.167 118.586 119.800 -0.078 0.000 2.413 110 Q HA 0.569 5.144 4.340 0.391 0.000 0.276 110 Q C -0.917 175.046 176.000 -0.062 0.000 1.099 110 Q CA -0.274 55.494 55.803 -0.058 0.000 0.814 110 Q CB 2.082 30.798 28.738 -0.038 0.000 1.379 110 Q HN 0.172 nan 8.270 nan 0.000 0.436 111 S N 0.761 116.433 115.700 -0.045 0.000 2.499 111 S HA 0.373 5.077 4.470 0.391 0.000 0.275 111 S C -0.083 174.506 174.600 -0.018 0.000 1.257 111 S CA -0.755 57.426 58.200 -0.032 0.000 1.050 111 S CB 0.280 63.470 63.200 -0.016 0.000 0.937 111 S HN 0.458 nan 8.310 nan 0.000 0.490 112 V N 2.558 122.464 119.914 -0.012 0.000 2.775 112 V HA 0.433 4.787 4.120 0.391 0.000 0.299 112 V C 0.390 176.488 176.094 0.007 0.000 1.062 112 V CA -0.531 61.765 62.300 -0.006 0.000 1.063 112 V CB 0.435 32.255 31.823 -0.005 0.000 0.994 112 V HN 0.699 nan 8.190 nan 0.000 0.483 113 T N 6.102 120.660 114.554 0.008 0.000 2.817 113 T HA 0.511 5.096 4.350 0.391 0.000 0.293 113 T C -0.000 174.714 174.700 0.024 0.000 0.964 113 T CA -0.244 61.864 62.100 0.015 0.000 1.085 113 T CB 0.586 69.462 68.868 0.014 0.000 0.921 113 T HN 0.595 nan 8.240 nan 0.000 0.502 114 L N 4.613 125.850 121.223 0.024 0.000 2.326 114 L HA 0.507 5.082 4.340 0.391 0.000 0.278 114 L C 0.452 177.333 176.870 0.019 0.000 1.092 114 L CA -0.612 54.243 54.840 0.025 0.000 0.810 114 L CB 0.507 42.578 42.059 0.021 0.000 1.153 114 L HN 0.821 nan 8.230 nan 0.000 0.439 115 N N -0.949 117.761 118.700 0.016 0.000 3.526 115 N HA 0.118 5.093 4.740 0.391 0.000 0.328 115 N C 0.257 175.716 175.510 -0.086 0.000 1.601 115 N CA -0.225 52.819 53.050 -0.010 0.000 0.834 115 N CB 0.349 38.864 38.487 0.047 0.000 1.983 115 N HN 0.299 nan 8.380 nan 0.000 0.579 116 S N -2.035 113.528 115.700 -0.229 0.000 2.474 116 S HA -0.069 4.636 4.470 0.391 0.000 0.235 116 S C 0.457 174.731 174.600 -0.543 0.000 0.997 116 S CA 0.731 58.671 58.200 -0.434 0.000 0.949 116 S CB -0.771 62.069 63.200 -0.601 0.000 0.766 116 S HN 0.554 nan 8.310 nan 0.000 0.517 117 Y N 0.627 120.919 120.300 -0.014 0.000 2.442 117 Y HA 0.502 5.283 4.550 0.385 0.000 0.250 117 Y C 0.291 176.207 175.900 0.026 0.000 1.113 117 Y CA -0.588 57.514 58.100 0.003 0.000 1.273 117 Y CB 0.657 39.119 38.460 0.004 0.000 1.138 117 Y HN 0.104 nan 8.280 nan 0.000 0.522 118 V N 2.124 122.111 119.914 0.121 0.000 2.398 118 V HA 0.423 4.777 4.120 0.391 0.000 0.282 118 V C -0.644 175.484 176.094 0.058 0.000 1.014 118 V CA -0.724 61.634 62.300 0.096 0.000 0.838 118 V CB 1.199 33.071 31.823 0.082 0.000 1.018 118 V HN 0.002 nan 8.190 nan 0.000 0.432 119 Q N 3.071 122.911 119.800 0.066 0.000 2.495 119 Q HA 0.640 5.215 4.340 0.391 0.000 0.287 119 Q C -0.962 175.086 176.000 0.081 0.000 1.078 119 Q CA -0.799 55.038 55.803 0.056 0.000 0.793 119 Q CB 3.286 32.045 28.738 0.036 0.000 1.459 119 Q HN 0.589 nan 8.270 nan 0.000 0.422 120 L N 0.572 121.839 121.223 0.074 0.000 2.371 120 L HA 0.482 5.056 4.340 0.391 0.000 0.272 120 L C 0.964 177.895 176.870 0.102 0.000 1.124 120 L CA -0.631 54.261 54.840 0.086 0.000 0.816 120 L CB 0.494 42.596 42.059 0.072 0.000 1.129 120 L HN 0.627 nan 8.230 nan 0.000 0.448 121 G N 1.976 110.846 108.800 0.115 0.000 2.403 121 G HA2 0.397 4.591 3.960 0.391 0.000 0.259 121 G HA3 0.397 4.591 3.960 0.391 0.000 0.259 121 G C -0.258 174.708 174.900 0.109 0.000 1.244 121 G CA -0.415 44.767 45.100 0.136 0.000 0.849 121 G HN 0.338 nan 8.290 nan 0.000 0.532 122 V N 3.730 123.720 119.914 0.128 0.000 2.455 122 V HA 0.182 4.536 4.120 0.391 0.000 0.273 122 V C 0.614 176.753 176.094 0.075 0.000 1.045 122 V CA -0.179 62.180 62.300 0.099 0.000 0.976 122 V CB 0.675 32.570 31.823 0.120 0.000 0.993 122 V HN 0.465 nan 8.190 nan 0.000 0.475 123 L N 7.814 129.056 121.223 0.033 0.000 2.325 123 L HA 0.513 5.088 4.340 0.391 0.000 0.279 123 L C -1.793 175.043 176.870 -0.057 0.000 1.054 123 L CA -1.674 53.158 54.840 -0.014 0.000 0.804 123 L CB 1.744 43.800 42.059 -0.006 0.000 1.200 123 L HN 0.460 nan 8.230 nan 0.000 0.436 124 P HA 0.197 nan 4.420 nan 0.000 0.274 124 P C -0.916 176.319 177.300 -0.108 0.000 1.246 124 P CA -0.595 62.377 63.100 -0.213 0.000 0.795 124 P CB 0.672 32.000 31.700 -0.621 0.000 1.006 125 R N 0.229 120.693 120.500 -0.060 0.000 2.594 125 R HA 0.386 4.960 4.340 0.391 0.000 0.272 125 R C 0.452 176.729 176.300 -0.037 0.000 1.074 125 R CA -0.417 55.664 56.100 -0.032 0.000 1.105 125 R CB 0.092 30.386 30.300 -0.010 0.000 1.008 125 R HN 0.544 nan 8.270 nan 0.000 0.472 126 A N 1.541 124.346 122.820 -0.026 0.000 2.567 126 A HA 0.316 4.870 4.320 0.391 0.000 0.240 126 A C 1.359 178.926 177.584 -0.028 0.000 1.053 126 A CA 0.820 52.841 52.037 -0.027 0.000 0.755 126 A CB -0.496 18.494 19.000 -0.018 0.000 0.978 126 A HN 0.958 nan 8.150 nan 0.000 0.507 127 G N 2.182 110.959 108.800 -0.039 0.000 2.176 127 G HA2 -0.221 3.973 3.960 0.391 0.000 0.253 127 G HA3 -0.221 3.973 3.960 0.391 0.000 0.253 127 G C 0.435 175.324 174.900 -0.019 0.000 0.979 127 G CA 0.466 45.544 45.100 -0.037 0.000 0.641 127 G HN 1.265 nan 8.290 nan 0.000 0.530 128 T N 2.494 117.045 114.554 -0.006 0.000 2.817 128 T HA 0.481 5.065 4.350 0.391 0.000 0.295 128 T C 0.502 175.240 174.700 0.063 0.000 0.958 128 T CA 0.366 62.488 62.100 0.036 0.000 1.157 128 T CB 0.922 69.830 68.868 0.068 0.000 0.898 128 T HN 0.275 nan 8.240 nan 0.000 0.536 129 I N 4.373 124.972 120.570 0.049 0.000 2.406 129 I HA 0.348 4.753 4.170 0.391 0.000 0.290 129 I C 0.208 176.345 176.117 0.034 0.000 0.999 129 I CA -0.840 60.484 61.300 0.040 0.000 1.124 129 I CB 1.496 39.502 38.000 0.009 0.000 1.289 129 I HN 0.473 nan 8.210 nan 0.000 0.441 130 L N 4.568 125.801 121.223 0.018 0.000 2.397 130 L HA 0.464 5.038 4.340 0.391 0.000 0.271 130 L C 0.961 177.815 176.870 -0.026 0.000 1.148 130 L CA -0.330 54.488 54.840 -0.035 0.000 0.825 130 L CB 0.961 42.950 42.059 -0.115 0.000 1.117 130 L HN 0.714 nan 8.230 nan 0.000 0.456 131 A N 2.460 125.263 122.820 -0.028 0.000 2.366 131 A HA 0.123 4.678 4.320 0.391 0.000 0.249 131 A C 0.106 177.674 177.584 -0.026 0.000 1.084 131 A CA -0.355 51.671 52.037 -0.019 0.000 0.794 131 A CB 0.017 19.007 19.000 -0.016 0.000 1.034 131 A HN 0.785 nan 8.150 nan 0.000 0.491 132 N N 0.455 119.143 118.700 -0.019 0.000 2.412 132 N HA -0.021 4.953 4.740 0.391 0.000 0.254 132 N C 0.442 175.938 175.510 -0.023 0.000 1.232 132 N CA 1.428 54.464 53.050 -0.024 0.000 0.880 132 N CB -0.094 38.379 38.487 -0.024 0.000 1.076 132 N HN 0.753 nan 8.380 nan 0.000 0.458 133 N N 0.351 119.033 118.700 -0.030 0.000 2.776 133 N HA -0.214 4.760 4.740 0.391 0.000 0.249 133 N C -1.377 174.119 175.510 -0.024 0.000 1.111 133 N CA 0.853 53.889 53.050 -0.023 0.000 0.711 133 N CB -1.215 37.276 38.487 0.006 0.000 1.065 133 N HN 0.422 nan 8.380 nan 0.000 0.556 134 S N 1.176 116.842 115.700 -0.056 0.000 2.549 134 S HA 0.274 4.979 4.470 0.391 0.000 0.279 134 S C -2.217 172.341 174.600 -0.070 0.000 1.321 134 S CA -0.715 57.449 58.200 -0.061 0.000 1.054 134 S CB 0.968 64.107 63.200 -0.102 0.000 0.899 134 S HN 0.192 nan 8.310 nan 0.000 0.497 135 P HA 0.217 nan 4.420 nan 0.000 0.270 135 P C -0.920 176.421 177.300 0.067 0.000 1.242 135 P CA -0.097 63.080 63.100 0.129 0.000 0.768 135 P CB -0.134 31.716 31.700 0.250 0.000 0.820 136 c N 3.965 122.501 118.600 -0.106 0.000 3.090 136 c HA 0.573 5.377 4.570 0.391 0.000 0.305 136 c C -0.855 173.122 174.090 -0.188 0.000 1.292 136 c CA -0.461 55.831 56.329 -0.061 0.000 1.482 136 c CB 1.502 43.880 42.510 -0.220 0.000 1.897 136 c HN 0.505 nan 8.230 nan 0.000 0.469 137 Y N 0.938 121.234 120.300 -0.006 0.000 2.373 137 Y HA 0.636 5.418 4.550 0.386 0.000 0.336 137 Y C -0.032 175.743 175.900 -0.208 0.000 0.979 137 Y CA -0.454 57.590 58.100 -0.093 0.000 1.080 137 Y CB 1.372 39.729 38.460 -0.172 0.000 1.190 137 Y HN 0.664 nan 8.280 nan 0.000 0.446 138 I N 3.847 124.405 120.570 -0.020 0.000 2.428 138 I HA 0.578 4.982 4.170 0.391 0.000 0.296 138 I C -0.469 175.585 176.117 -0.105 0.000 0.985 138 I CA -0.133 61.148 61.300 -0.033 0.000 1.260 138 I CB 1.033 39.100 38.000 0.112 0.000 1.389 138 I HN 0.771 nan 8.210 nan 0.000 0.484 139 T N 2.693 117.149 114.554 -0.163 0.000 2.906 139 T HA 0.934 5.518 4.350 0.391 0.000 0.295 139 T C -0.397 174.192 174.700 -0.185 0.000 1.061 139 T CA -0.516 61.430 62.100 -0.257 0.000 1.000 139 T CB 1.864 70.451 68.868 -0.467 0.000 1.103 139 T HN 1.088 nan 8.240 nan 0.000 0.486 140 G N -0.043 108.581 108.800 -0.293 0.000 2.321 140 G HA2 0.346 4.541 3.960 0.391 0.000 0.298 140 G HA3 0.346 4.541 3.960 0.391 0.000 0.298 140 G C -1.100 173.594 174.900 -0.343 0.000 1.385 140 G CA -0.852 44.097 45.100 -0.252 0.000 0.856 140 G HN 0.676 nan 8.290 nan 0.000 0.584 141 W N 1.100 122.363 121.300 -0.062 0.000 3.223 141 W HA 0.368 5.125 4.660 0.162 0.000 0.389 141 W C 1.224 177.676 176.519 -0.112 0.000 1.118 141 W CA -0.091 57.135 57.345 -0.198 0.000 1.902 141 W CB 0.742 29.875 29.460 -0.545 0.000 1.094 141 W HN 0.840 nan 8.180 nan 0.000 0.666 142 G N 1.126 110.037 108.800 0.186 0.000 2.716 142 G HA2 0.240 4.434 3.960 0.391 0.000 0.251 142 G HA3 0.240 4.434 3.960 0.391 0.000 0.251 142 G C 0.160 175.136 174.900 0.125 0.000 1.224 142 G CA -0.656 44.555 45.100 0.184 0.000 0.891 142 G HN -0.017 nan 8.290 nan 0.000 0.561 143 L N 0.040 121.335 121.223 0.120 0.000 2.559 143 L HA 0.018 4.592 4.340 0.391 0.000 0.282 143 L C 2.067 178.980 176.870 0.071 0.000 1.232 143 L CA 0.392 55.287 54.840 0.092 0.000 0.885 143 L CB 0.217 42.328 42.059 0.086 0.000 1.131 143 L HN 0.790 nan 8.230 nan 0.000 0.498 144 T N -0.355 114.235 114.554 0.061 0.000 3.088 144 T HA 0.135 4.719 4.350 0.391 0.000 0.259 144 T C 0.867 175.594 174.700 0.045 0.000 1.122 144 T CA 0.288 62.418 62.100 0.050 0.000 1.095 144 T CB 0.229 69.125 68.868 0.046 0.000 0.930 144 T HN 0.627 nan 8.240 nan 0.000 0.508 148 N N 0.407 119.133 118.700 0.044 0.000 2.741 148 N HA -0.157 4.817 4.740 0.391 0.000 0.250 148 N C 0.601 176.137 175.510 0.044 0.000 1.115 148 N CA 1.440 54.516 53.050 0.043 0.000 0.724 148 N CB -0.876 37.631 38.487 0.034 0.000 1.090 148 N HN 0.901 nan 8.380 nan 0.000 0.558 149 G N -0.067 108.763 108.800 0.049 0.000 2.714 149 G HA2 0.481 4.675 3.960 0.391 0.000 0.197 149 G HA3 0.481 4.675 3.960 0.391 0.000 0.197 149 G C 0.126 175.060 174.900 0.058 0.000 1.449 149 G CA 0.010 45.139 45.100 0.049 0.000 1.065 149 G HN 0.333 nan 8.290 nan 0.000 0.575 150 Q N -1.203 118.632 119.800 0.059 0.000 2.416 150 Q HA 0.620 5.195 4.340 0.391 0.000 0.279 150 Q C -0.769 175.276 176.000 0.077 0.000 1.101 150 Q CA -0.915 54.928 55.803 0.067 0.000 0.830 150 Q CB 1.789 30.561 28.738 0.056 0.000 1.402 150 Q HN 0.356 nan 8.270 nan 0.000 0.445 151 L N 1.286 122.562 121.223 0.089 0.000 2.483 151 L HA 0.314 4.889 4.340 0.391 0.000 0.275 151 L C 0.362 177.282 176.870 0.084 0.000 1.220 151 L CA -0.291 54.609 54.840 0.099 0.000 0.833 151 L CB 0.380 42.500 42.059 0.101 0.000 1.102 151 L HN 0.840 nan 8.230 nan 0.000 0.490 152 A N 2.246 125.127 122.820 0.102 0.000 2.371 152 A HA 0.204 4.759 4.320 0.391 0.000 0.257 152 A C 0.759 178.429 177.584 0.145 0.000 1.089 152 A CA -0.279 51.819 52.037 0.101 0.000 0.794 152 A CB 0.696 19.742 19.000 0.076 0.000 1.029 152 A HN 0.908 nan 8.150 nan 0.000 0.488 153 Q N 0.049 119.910 119.800 0.103 0.000 2.096 153 Q HA -0.020 4.554 4.340 0.391 0.000 0.197 153 Q C 0.676 176.763 176.000 0.146 0.000 0.964 153 Q CA 1.537 57.392 55.803 0.087 0.000 0.838 153 Q CB -0.118 28.651 28.738 0.051 0.000 0.906 153 Q HN 0.937 nan 8.270 nan 0.000 0.444 154 T N -1.477 113.131 114.554 0.090 0.000 2.925 154 T HA 0.430 5.015 4.350 0.391 0.000 0.285 154 T C -0.238 174.344 174.700 -0.196 0.000 1.021 154 T CA -0.944 61.109 62.100 -0.078 0.000 1.042 154 T CB 1.475 70.249 68.868 -0.157 0.000 1.037 154 T HN 0.004 nan 8.240 nan 0.000 0.481 155 L N 2.851 123.772 121.223 -0.503 0.000 2.584 155 L HA 0.202 4.776 4.340 0.391 0.000 0.272 155 L C 0.095 176.752 176.870 -0.356 0.000 1.195 155 L CA 0.723 55.081 54.840 -0.803 0.000 0.920 155 L CB -0.194 41.468 42.059 -0.661 0.000 1.173 155 L HN 0.617 nan 8.230 nan 0.000 0.489 156 Q N 4.763 124.358 119.800 -0.342 0.000 2.226 156 Q HA 0.450 5.024 4.340 0.391 0.000 0.256 156 Q C -0.915 175.026 176.000 -0.097 0.000 0.962 156 Q CA -0.506 55.219 55.803 -0.129 0.000 0.887 156 Q CB 1.963 30.653 28.738 -0.080 0.000 1.282 156 Q HN 0.763 nan 8.270 nan 0.000 0.449 157 Q N -0.806 119.005 119.800 0.020 0.000 2.389 157 Q HA 0.885 5.460 4.340 0.391 0.000 0.277 157 Q C -1.725 174.383 176.000 0.180 0.000 1.082 157 Q CA -1.148 54.700 55.803 0.075 0.000 0.810 157 Q CB 2.292 31.136 28.738 0.175 0.000 1.374 157 Q HN 0.535 nan 8.270 nan 0.000 0.422 158 A N 1.632 124.587 122.820 0.224 0.000 2.517 158 A HA 0.449 5.003 4.320 0.391 0.000 0.297 158 A C -2.128 175.505 177.584 0.082 0.000 1.050 158 A CA -0.660 51.490 52.037 0.189 0.000 0.694 158 A CB 1.234 20.290 19.000 0.094 0.000 1.277 158 A HN 0.716 nan 8.150 nan 0.000 0.400 159 Y N 2.994 123.177 120.300 -0.194 0.000 2.537 159 Y HA 0.520 5.304 4.550 0.390 0.000 0.339 159 Y C -0.687 175.063 175.900 -0.249 0.000 1.066 159 Y CA -0.152 57.616 58.100 -0.555 0.000 1.357 159 Y CB 0.260 38.439 38.460 -0.468 0.000 1.175 159 Y HN 0.486 nan 8.280 nan 0.000 0.525 160 L N 10.457 131.264 121.223 -0.694 0.000 2.401 160 L HA 0.353 4.928 4.340 0.391 0.000 0.263 160 L C -2.427 174.083 176.870 -0.600 0.000 1.004 160 L CA -2.055 52.500 54.840 -0.474 0.000 0.881 160 L CB 1.679 43.635 42.059 -0.173 0.000 1.219 160 L HN 0.529 nan 8.230 nan 0.000 0.441 161 P HA 0.081 nan 4.420 nan 0.000 0.271 161 P C -0.015 177.155 177.300 -0.216 0.000 1.218 161 P CA -0.115 62.710 63.100 -0.458 0.000 0.780 161 P CB 0.894 32.401 31.700 -0.322 0.000 0.901 162 T N -0.685 113.771 114.554 -0.164 0.000 2.900 162 T HA 0.255 4.839 4.350 0.391 0.000 0.307 162 T C 0.165 174.838 174.700 -0.045 0.000 1.065 162 T CA -0.439 61.604 62.100 -0.095 0.000 1.105 162 T CB 0.093 68.902 68.868 -0.097 0.000 0.979 162 T HN 0.176 nan 8.240 nan 0.000 0.544 163 V N 3.984 123.892 119.914 -0.010 0.000 2.376 163 V HA 0.298 4.653 4.120 0.391 0.000 0.287 163 V C 0.062 176.145 176.094 -0.017 0.000 1.015 163 V CA -1.129 61.163 62.300 -0.013 0.000 0.834 163 V CB 0.922 32.767 31.823 0.037 0.000 1.001 163 V HN 1.154 nan 8.190 nan 0.000 0.428 164 D N 2.849 123.229 120.400 -0.033 0.000 2.354 164 D HA -0.104 4.771 4.640 0.391 0.000 0.238 164 D C 1.105 177.418 176.300 0.022 0.000 1.250 164 D CA -0.091 53.912 54.000 0.005 0.000 0.911 164 D CB 0.657 41.459 40.800 0.004 0.000 1.163 164 D HN 0.429 nan 8.370 nan 0.000 0.456 165 Y N 0.983 121.257 120.300 -0.044 0.000 2.114 165 Y HA -0.259 4.525 4.550 0.389 0.000 0.282 165 Y C 2.490 178.363 175.900 -0.044 0.000 1.165 165 Y CA 2.689 60.769 58.100 -0.034 0.000 1.148 165 Y CB -0.838 37.607 38.460 -0.024 0.000 0.972 165 Y HN 0.507 nan 8.280 nan 0.000 0.504 166 A N 0.152 122.880 122.820 -0.154 0.000 1.908 166 A HA -0.197 4.358 4.320 0.391 0.000 0.218 166 A C 2.333 179.758 177.584 -0.265 0.000 1.181 166 A CA 2.264 54.164 52.037 -0.227 0.000 0.627 166 A CB -1.110 17.836 19.000 -0.091 0.000 0.818 166 A HN 0.576 nan 8.150 nan 0.000 0.445 167 I N -1.615 118.794 120.570 -0.268 0.000 2.406 167 I HA -0.173 4.231 4.170 0.391 0.000 0.249 167 I C 2.549 178.304 176.117 -0.602 0.000 1.122 167 I CA 0.783 61.823 61.300 -0.434 0.000 1.431 167 I CB -0.342 37.391 38.000 -0.445 0.000 1.087 167 I HN 0.487 nan 8.210 nan 0.000 0.424 168 C N 1.002 120.088 119.300 -0.357 0.000 2.446 168 C HA -0.013 4.681 4.460 0.391 0.000 0.279 168 C C 2.302 177.300 174.990 0.013 0.000 1.366 168 C CA 0.900 59.849 59.018 -0.115 0.000 1.763 168 C CB -1.061 26.708 27.740 0.048 0.000 1.929 168 C HN 0.548 nan 8.230 nan 0.000 0.509 169 S N 0.658 116.242 115.700 -0.194 0.000 3.812 169 S HA 0.214 4.919 4.470 0.391 0.000 0.195 169 S C 1.061 175.594 174.600 -0.111 0.000 1.460 169 S CA 0.677 58.765 58.200 -0.186 0.000 1.052 169 S CB -0.424 62.427 63.200 -0.582 0.000 1.385 169 S HN 0.980 nan 8.310 nan 0.000 0.490 170 S N -0.141 115.611 115.700 0.087 0.000 2.544 170 S HA -0.368 4.336 4.470 0.391 0.000 0.338 170 S C 0.700 175.249 174.600 -0.086 0.000 1.323 170 S CA 1.946 60.150 58.200 0.005 0.000 1.186 170 S CB -1.541 61.660 63.200 0.002 0.000 0.643 170 S HN 0.774 nan 8.310 nan 0.000 0.564 171 Y N -0.905 119.351 120.300 -0.074 0.000 3.115 171 Y HA 0.494 5.277 4.550 0.389 0.000 0.252 171 Y C 1.995 177.806 175.900 -0.149 0.000 0.907 171 Y CA -0.067 57.972 58.100 -0.101 0.000 1.261 171 Y CB -0.716 37.751 38.460 0.011 0.000 1.128 171 Y HN 0.176 nan 8.280 nan 0.000 0.541 172 W N 0.090 121.515 121.300 0.209 0.000 2.942 172 W HA 0.339 5.234 4.660 0.392 0.000 0.263 172 W C 1.218 177.792 176.519 0.093 0.000 1.296 172 W CA 1.035 58.461 57.345 0.135 0.000 1.504 172 W CB -0.152 29.401 29.460 0.154 0.000 1.096 172 W HN 0.672 nan 8.180 nan 0.000 0.639 173 G N 1.024 109.982 108.800 0.263 0.000 2.547 173 G HA2 -0.432 3.763 3.960 0.391 0.000 0.271 173 G HA3 -0.432 3.763 3.960 0.391 0.000 0.271 173 G C 1.077 176.065 174.900 0.146 0.000 1.209 173 G CA 0.905 46.096 45.100 0.152 0.000 0.959 173 G HN 0.426 nan 8.290 nan 0.000 0.563 174 S N -0.884 114.888 115.700 0.120 0.000 2.547 174 S HA 0.023 4.728 4.470 0.391 0.000 0.235 174 S C 2.091 176.773 174.600 0.137 0.000 0.980 174 S CA 2.156 60.423 58.200 0.111 0.000 0.941 174 S CB -0.412 62.834 63.200 0.077 0.000 0.763 174 S HN 1.076 nan 8.310 nan 0.000 0.532 175 T N 1.864 116.532 114.554 0.190 0.000 2.788 175 T HA 0.055 4.639 4.350 0.391 0.000 0.268 175 T C 0.752 175.562 174.700 0.183 0.000 1.044 175 T CA 0.863 63.078 62.100 0.191 0.000 1.139 175 T CB -0.296 68.783 68.868 0.352 0.000 0.867 175 T HN 0.281 nan 8.240 nan 0.000 0.454 176 V N 2.814 122.848 119.914 0.200 0.000 2.498 176 V HA 0.273 4.628 4.120 0.391 0.000 0.279 176 V C 0.162 176.399 176.094 0.239 0.000 1.048 176 V CA -0.445 61.945 62.300 0.150 0.000 0.967 176 V CB 1.259 33.133 31.823 0.084 0.000 0.988 176 V HN 0.195 nan 8.190 nan 0.000 0.473 177 K N 3.118 123.620 120.400 0.170 0.000 2.258 177 K HA 0.360 4.915 4.320 0.391 0.000 0.236 177 K C 0.682 177.264 176.600 -0.029 0.000 1.008 177 K CA -0.911 55.440 56.287 0.108 0.000 0.869 177 K CB 0.826 33.319 32.500 -0.012 0.000 1.171 177 K HN 0.437 nan 8.250 nan 0.000 0.447 178 N N 0.312 118.801 118.700 -0.353 0.000 2.512 178 N HA -0.115 4.859 4.740 0.391 0.000 0.183 178 N C 0.735 176.097 175.510 -0.248 0.000 1.073 178 N CA 0.822 53.556 53.050 -0.527 0.000 0.911 178 N CB 0.134 38.197 38.487 -0.708 0.000 0.964 178 N HN 0.509 nan 8.380 nan 0.000 0.447 179 S N -1.311 114.279 115.700 -0.183 0.000 2.631 179 S HA 0.239 4.943 4.470 0.391 0.000 0.217 179 S C 0.422 175.004 174.600 -0.029 0.000 0.958 179 S CA -0.265 57.851 58.200 -0.141 0.000 0.920 179 S CB -0.199 62.874 63.200 -0.212 0.000 0.776 179 S HN 0.122 nan 8.310 nan 0.000 0.517 180 M N 1.021 120.605 119.600 -0.027 0.000 2.591 180 M HA 0.558 5.273 4.480 0.391 0.000 0.306 180 M C -1.361 174.956 176.300 0.028 0.000 1.190 180 M CA -0.762 54.541 55.300 0.005 0.000 0.889 180 M CB 2.569 35.148 32.600 -0.034 0.000 1.728 180 M HN -0.128 nan 8.290 nan 0.000 0.458 181 V N 0.862 120.814 119.914 0.063 0.000 2.555 181 V HA 0.481 4.835 4.120 0.391 0.000 0.302 181 V C -0.908 175.275 176.094 0.148 0.000 1.038 181 V CA -0.704 61.643 62.300 0.079 0.000 0.887 181 V CB 1.850 33.694 31.823 0.035 0.000 0.991 181 V HN 0.964 nan 8.190 nan 0.000 0.434 182 C N 3.754 123.118 119.300 0.105 0.000 2.411 182 C HA 0.964 5.658 4.460 0.391 0.000 0.330 182 C C 0.381 175.460 174.990 0.149 0.000 1.224 182 C CA -0.589 58.509 59.018 0.134 0.000 1.770 182 C CB 0.676 28.473 27.740 0.096 0.000 2.297 182 C HN 1.047 nan 8.230 nan 0.000 0.507 183 A N 2.394 125.359 122.820 0.243 0.000 2.488 183 A HA 0.923 5.478 4.320 0.391 0.000 0.298 183 A C 0.043 177.707 177.584 0.134 0.000 1.044 183 A CA 0.514 52.629 52.037 0.130 0.000 0.693 183 A CB 0.940 19.946 19.000 0.010 0.000 1.272 183 A HN 2.441 nan 8.150 nan 0.000 0.402 184 G N 0.968 109.787 108.800 0.032 0.000 2.513 184 G HA2 0.454 4.648 3.960 0.391 0.000 0.227 184 G HA3 0.454 4.648 3.960 0.391 0.000 0.227 184 G C 1.332 176.276 174.900 0.074 0.000 1.176 184 G CA 1.312 46.428 45.100 0.027 0.000 0.967 184 G HN 2.865 nan 8.290 nan 0.000 0.587 185 G N -0.526 108.317 108.800 0.072 0.000 2.132 185 G HA2 0.021 4.216 3.960 0.391 0.000 0.234 185 G HA3 0.021 4.216 3.960 0.391 0.000 0.234 185 G C 0.744 175.655 174.900 0.018 0.000 0.989 185 G CA 1.370 46.504 45.100 0.056 0.000 0.676 185 G HN 2.216 nan 8.290 nan 0.000 0.522 186 D N -0.188 120.225 120.400 0.022 0.000 2.355 186 D HA 0.344 5.218 4.640 0.391 0.000 0.218 186 D C 1.821 178.123 176.300 0.003 0.000 1.004 186 D CA 0.853 54.863 54.000 0.016 0.000 0.880 186 D CB -0.561 40.258 40.800 0.031 0.000 0.911 186 D HN 1.643 nan 8.370 nan 0.000 0.528 187 G N 0.675 109.473 108.800 -0.003 0.000 2.132 187 G HA2 -0.334 3.861 3.960 0.391 0.000 0.228 187 G HA3 -0.334 3.861 3.960 0.391 0.000 0.228 187 G C 0.057 174.959 174.900 0.005 0.000 1.000 187 G CA -0.183 44.911 45.100 -0.010 0.000 0.693 187 G HN 0.450 nan 8.290 nan 0.000 0.515 188 R N 0.209 120.731 120.500 0.037 0.000 2.466 188 R HA 0.183 4.758 4.340 0.391 0.000 0.272 188 R C 0.899 177.223 176.300 0.039 0.000 0.924 188 R CA 1.742 57.867 56.100 0.042 0.000 1.107 188 R CB -0.007 30.321 30.300 0.047 0.000 0.853 188 R HN 1.347 nan 8.270 nan 0.000 0.430 189 S N -0.082 115.645 115.700 0.045 0.000 2.656 189 S HA 0.480 5.184 4.470 0.391 0.000 0.265 189 S C -0.361 174.269 174.600 0.049 0.000 1.110 189 S CA -0.790 57.440 58.200 0.050 0.000 0.821 189 S CB 1.002 64.229 63.200 0.045 0.000 1.099 189 S HN 0.734 nan 8.310 nan 0.000 0.471 190 G N -0.829 107.991 108.800 0.034 0.000 2.528 190 G HA2 0.631 4.825 3.960 0.391 0.000 0.289 190 G HA3 0.631 4.825 3.960 0.391 0.000 0.289 190 G C -0.344 174.573 174.900 0.028 0.000 1.192 190 G CA -0.298 44.814 45.100 0.020 0.000 0.921 190 G HN 1.170 nan 8.290 nan 0.000 0.512 191 C N -1.464 117.865 119.300 0.049 0.000 3.336 191 C HA 0.540 5.234 4.460 0.391 0.000 0.339 191 C C -0.766 174.281 174.990 0.094 0.000 1.468 191 C CA -0.698 58.361 59.018 0.068 0.000 1.287 191 C CB 1.171 28.954 27.740 0.071 0.000 1.682 191 C HN 0.776 nan 8.230 nan 0.000 0.451 192 Q N 0.805 120.668 119.800 0.105 0.000 2.263 192 Q HA 0.422 4.997 4.340 0.391 0.000 0.289 192 Q C 0.936 177.039 176.000 0.171 0.000 1.061 192 Q CA 2.011 57.892 55.803 0.131 0.000 0.927 192 Q CB 0.220 29.029 28.738 0.119 0.000 1.154 192 Q HN 1.418 nan 8.270 nan 0.000 0.378 193 G N 2.587 111.507 108.800 0.200 0.000 2.218 193 G HA2 -0.212 3.982 3.960 0.391 0.000 0.216 193 G HA3 -0.212 3.982 3.960 0.391 0.000 0.216 193 G C 0.518 175.625 174.900 0.346 0.000 0.994 193 G CA 0.091 45.368 45.100 0.295 0.000 0.637 193 G HN 0.610 nan 8.290 nan 0.000 0.505 194 D N 0.904 121.437 120.400 0.222 0.000 2.305 194 D HA 0.186 5.061 4.640 0.391 0.000 0.206 194 D C 1.398 177.779 176.300 0.134 0.000 0.974 194 D CA 0.687 54.795 54.000 0.180 0.000 0.871 194 D CB 0.098 40.961 40.800 0.106 0.000 0.947 194 D HN 0.323 nan 8.370 nan 0.000 0.516 195 S N -0.579 115.192 115.700 0.119 0.000 2.573 195 S HA 0.254 4.959 4.470 0.391 0.000 0.297 195 S C 1.516 176.118 174.600 0.003 0.000 1.280 195 S CA 0.961 59.211 58.200 0.084 0.000 1.061 195 S CB 0.783 64.103 63.200 0.200 0.000 0.812 195 S HN 0.492 nan 8.310 nan 0.000 0.500 196 G N 2.414 111.196 108.800 -0.029 0.000 2.241 196 G HA2 -0.198 3.996 3.960 0.391 0.000 0.244 196 G HA3 -0.198 3.996 3.960 0.391 0.000 0.244 196 G C 0.462 175.376 174.900 0.024 0.000 0.998 196 G CA 0.042 45.113 45.100 -0.049 0.000 0.621 196 G HN 1.130 nan 8.290 nan 0.000 0.519 197 G N 0.973 109.812 108.800 0.065 0.000 2.651 197 G HA2 0.599 4.793 3.960 0.391 0.000 0.260 197 G HA3 0.599 4.793 3.960 0.391 0.000 0.260 197 G C -1.881 173.037 174.900 0.031 0.000 1.216 197 G CA -0.180 44.962 45.100 0.071 0.000 0.913 197 G HN 0.394 nan 8.290 nan 0.000 0.535 198 P HA 0.321 nan 4.420 nan 0.000 0.282 198 P C -1.136 175.946 177.300 -0.364 0.000 1.259 198 P CA -0.565 62.366 63.100 -0.282 0.000 0.826 198 P CB 2.001 33.352 31.700 -0.582 0.000 1.064 199 L N 3.158 124.118 121.223 -0.438 0.000 2.345 199 L HA 0.364 4.939 4.340 0.391 0.000 0.274 199 L C -0.440 176.215 176.870 -0.359 0.000 0.999 199 L CA -0.448 54.080 54.840 -0.519 0.000 0.849 199 L CB 0.238 41.688 42.059 -1.015 0.000 1.220 199 L HN 0.342 nan 8.230 nan 0.000 0.422 200 H N 4.366 123.345 119.070 -0.151 0.000 2.604 200 H HA 0.368 5.155 4.556 0.384 0.000 0.306 200 H C -0.755 174.712 175.328 0.232 0.000 1.075 200 H CA -0.461 55.624 56.048 0.061 0.000 1.357 200 H CB 0.953 30.678 29.762 -0.061 0.000 1.426 200 H HN 0.578 nan 8.280 nan 0.000 0.470 201 c N 4.332 123.139 118.600 0.346 0.000 2.417 201 c HA 0.191 4.996 4.570 0.391 0.000 0.324 201 c C 0.476 174.615 174.090 0.083 0.000 1.240 201 c CA -0.970 55.440 56.329 0.135 0.000 1.632 201 c CB 1.053 43.388 42.510 -0.290 0.000 2.241 201 c HN 0.646 nan 8.230 nan 0.000 0.499 202 L N 4.267 125.432 121.223 -0.096 0.000 2.325 202 L HA 0.529 5.103 4.340 0.391 0.000 0.284 202 L C -0.476 176.288 176.870 -0.177 0.000 1.089 202 L CA 0.698 55.323 54.840 -0.359 0.000 0.836 202 L CB 0.247 42.021 42.059 -0.476 0.000 1.184 202 L HN 0.578 nan 8.230 nan 0.000 0.444 203 V N 5.473 125.320 119.914 -0.112 0.000 2.443 203 V HA 0.387 4.742 4.120 0.391 0.000 0.293 203 V C -0.004 176.070 176.094 -0.033 0.000 1.021 203 V CA -0.993 61.282 62.300 -0.042 0.000 0.848 203 V CB 1.379 33.231 31.823 0.049 0.000 0.998 203 V HN 0.810 nan 8.190 nan 0.000 0.424 204 N N 4.059 122.737 118.700 -0.036 0.000 2.714 204 N HA -0.229 4.745 4.740 0.391 0.000 0.252 204 N C 1.244 176.732 175.510 -0.037 0.000 1.014 204 N CA 1.483 54.517 53.050 -0.027 0.000 0.735 204 N CB -0.909 37.574 38.487 -0.007 0.000 0.924 204 N HN 1.573 nan 8.380 nan 0.000 0.540 205 G N -0.943 107.815 108.800 -0.070 0.000 2.205 205 G HA2 -0.359 3.836 3.960 0.391 0.000 0.261 205 G HA3 -0.359 3.836 3.960 0.391 0.000 0.261 205 G C -0.158 174.688 174.900 -0.089 0.000 0.980 205 G CA 0.801 45.854 45.100 -0.079 0.000 0.632 205 G HN 0.681 nan 8.290 nan 0.000 0.533 206 Q N -0.483 119.271 119.800 -0.077 0.000 2.337 206 Q HA 0.625 5.199 4.340 0.391 0.000 0.266 206 Q C -1.006 174.983 176.000 -0.019 0.000 1.023 206 Q CA -1.032 54.764 55.803 -0.012 0.000 0.829 206 Q CB 1.152 29.915 28.738 0.041 0.000 1.306 206 Q HN 0.230 nan 8.270 nan 0.000 0.449 207 Y N 0.978 121.359 120.300 0.135 0.000 2.335 207 Y HA 0.503 5.290 4.550 0.396 0.000 0.331 207 Y C 0.204 176.242 175.900 0.230 0.000 1.094 207 Y CA 0.091 58.321 58.100 0.215 0.000 1.253 207 Y CB 1.607 40.242 38.460 0.291 0.000 1.203 207 Y HN 0.637 nan 8.280 nan 0.000 0.508 208 A N 2.409 125.481 122.820 0.419 0.000 2.435 208 A HA 0.687 5.241 4.320 0.391 0.000 0.304 208 A C -1.355 176.440 177.584 0.352 0.000 1.064 208 A CA -0.816 51.421 52.037 0.333 0.000 0.727 208 A CB 1.029 20.184 19.000 0.257 0.000 1.284 208 A HN 0.468 nan 8.150 nan 0.000 0.415 209 V N 3.808 123.830 119.914 0.180 0.000 2.352 209 V HA 0.100 4.454 4.120 0.391 0.000 0.253 209 V C 0.945 177.046 176.094 0.012 0.000 1.083 209 V CA 0.185 62.516 62.300 0.052 0.000 0.993 209 V CB -0.856 30.961 31.823 -0.010 0.000 1.111 209 V HN 1.001 nan 8.190 nan 0.000 0.490 210 H N 3.003 122.034 119.070 -0.066 0.000 2.544 210 H HA 0.229 5.018 4.556 0.388 0.000 0.269 210 H C 1.119 176.392 175.328 -0.093 0.000 0.970 210 H CA 0.714 56.722 56.048 -0.066 0.000 1.219 210 H CB 1.189 30.904 29.762 -0.079 0.000 1.421 210 H HN 0.680 nan 8.280 nan 0.000 0.555 211 G N 0.283 109.048 108.800 -0.059 0.000 2.659 211 G HA2 0.436 4.631 3.960 0.391 0.000 0.296 211 G HA3 0.436 4.631 3.960 0.391 0.000 0.296 211 G C -1.451 173.480 174.900 0.052 0.000 1.369 211 G CA -0.372 44.706 45.100 -0.037 0.000 0.937 211 G HN -0.018 nan 8.290 nan 0.000 0.485 212 V N 1.365 121.374 119.914 0.159 0.000 2.350 212 V HA 0.331 4.686 4.120 0.391 0.000 0.285 212 V C 0.419 176.630 176.094 0.195 0.000 1.014 212 V CA -0.664 61.710 62.300 0.124 0.000 0.831 212 V CB 1.337 33.172 31.823 0.021 0.000 1.000 212 V HN 0.831 nan 8.190 nan 0.000 0.433 213 T N 3.518 118.202 114.554 0.217 0.000 2.822 213 T HA 0.016 4.600 4.350 0.391 0.000 0.288 213 T C 1.073 175.731 174.700 -0.071 0.000 0.991 213 T CA 0.876 62.943 62.100 -0.055 0.000 1.176 213 T CB 0.849 69.694 68.868 -0.039 0.000 0.951 213 T HN 0.807 nan 8.240 nan 0.000 0.526 214 S N 2.551 118.133 115.700 -0.197 0.000 2.811 214 S HA 0.454 5.159 4.470 0.391 0.000 0.237 214 S C -0.035 174.630 174.600 0.108 0.000 1.038 214 S CA -0.320 57.900 58.200 0.032 0.000 0.881 214 S CB 0.166 63.385 63.200 0.031 0.000 0.815 214 S HN 0.688 nan 8.310 nan 0.000 0.582 215 F N 0.048 119.854 119.950 -0.239 0.000 2.686 215 F HA 0.725 5.484 4.527 0.387 0.000 0.311 215 F C -0.229 175.471 175.800 -0.168 0.000 1.128 215 F CA -0.713 57.165 58.000 -0.204 0.000 0.946 215 F CB 1.157 40.030 39.000 -0.211 0.000 1.336 215 F HN 0.041 nan 8.300 nan 0.000 0.457 216 V N -0.419 119.639 119.914 0.240 0.000 5.945 216 V HA 0.603 4.957 4.120 0.391 0.000 0.105 216 V C 0.771 177.188 176.094 0.538 0.000 1.019 216 V CA -0.392 62.092 62.300 0.307 0.000 1.291 216 V CB 0.572 32.485 31.823 0.151 0.000 2.431 216 V HN 0.854 nan 8.190 nan 0.000 0.328 217 R N -0.775 119.794 120.500 0.115 0.000 2.369 217 R HA 0.508 5.082 4.340 0.391 0.000 0.210 217 R C 1.956 178.274 176.300 0.029 0.000 0.881 217 R CA 0.167 56.306 56.100 0.065 0.000 1.031 217 R CB 0.373 30.701 30.300 0.046 0.000 1.184 217 R HN 0.492 nan 8.270 nan 0.000 0.581 218 L N -0.049 121.176 121.223 0.004 0.000 2.313 218 L HA 0.163 4.737 4.340 0.391 0.000 0.214 218 L C 0.895 177.762 176.870 -0.005 0.000 1.119 218 L CA 0.470 55.301 54.840 -0.015 0.000 0.809 218 L CB 0.204 42.233 42.059 -0.049 0.000 0.933 218 L HN 0.228 nan 8.230 nan 0.000 0.449 219 G N -2.707 106.100 108.800 0.011 0.000 2.328 219 G HA2 0.021 4.216 3.960 0.391 0.000 0.299 219 G HA3 0.021 4.216 3.960 0.391 0.000 0.299 219 G C -0.800 174.123 174.900 0.039 0.000 1.435 219 G CA -0.648 44.464 45.100 0.020 0.000 0.865 219 G HN -0.197 nan 8.290 nan 0.000 0.601 220 C N 0.455 119.780 119.300 0.043 0.000 2.460 220 C HA 0.547 5.241 4.460 0.391 0.000 0.322 220 C C 0.601 175.617 174.990 0.042 0.000 1.333 220 C CA 0.242 59.293 59.018 0.054 0.000 1.631 220 C CB -2.507 25.264 27.740 0.052 0.000 1.672 220 C HN 1.055 nan 8.230 nan 0.000 0.596 221 V N -0.610 119.291 119.914 -0.023 0.000 2.235 221 V HA -0.034 4.320 4.120 0.391 0.000 0.298 221 V C -0.020 176.017 176.094 -0.095 0.000 1.720 221 V CA -0.583 61.677 62.300 -0.067 0.000 0.819 221 V CB -0.618 31.146 31.823 -0.098 0.000 1.314 221 V HN 0.330 nan 8.190 nan 0.000 0.408 222 T N 5.888 120.377 114.554 -0.108 0.000 2.902 222 T HA 0.398 4.982 4.350 0.391 0.000 0.301 222 T C 0.955 175.506 174.700 -0.248 0.000 1.012 222 T CA 0.802 62.820 62.100 -0.137 0.000 1.151 222 T CB 0.217 69.016 68.868 -0.116 0.000 0.946 222 T HN 0.880 nan 8.240 nan 0.000 0.542 223 R N 0.364 120.669 120.500 -0.324 0.000 3.936 223 R HA -0.122 4.453 4.340 0.391 0.000 0.366 223 R C -0.394 175.599 176.300 -0.512 0.000 1.158 223 R CA 0.711 56.408 56.100 -0.671 0.000 0.969 223 R CB -0.778 28.972 30.300 -0.917 0.000 1.504 223 R HN 0.380 nan 8.270 nan 0.000 0.538 224 K N 0.401 120.628 120.400 -0.288 0.000 2.842 224 K HA 0.252 4.806 4.320 0.391 0.000 0.176 224 K C -2.444 174.242 176.600 0.143 0.000 1.080 224 K CA -1.569 54.524 56.287 -0.323 0.000 0.954 224 K CB 1.515 33.737 32.500 -0.464 0.000 1.203 224 K HN 0.066 nan 8.250 nan 0.000 0.611 225 P HA 0.004 nan 4.420 nan 0.000 0.270 225 P C -0.197 177.289 177.300 0.311 0.000 1.223 225 P CA -0.025 63.263 63.100 0.313 0.000 0.785 225 P CB 0.489 32.375 31.700 0.310 0.000 0.923 226 T N 0.950 115.568 114.554 0.106 0.000 2.916 226 T HA 0.189 4.774 4.350 0.391 0.000 0.303 226 T C 0.316 174.758 174.700 -0.430 0.000 1.025 226 T CA -0.103 61.889 62.100 -0.179 0.000 1.142 226 T CB 0.040 68.755 68.868 -0.254 0.000 0.947 226 T HN 0.108 nan 8.240 nan 0.000 0.544 227 V N 4.513 123.926 119.914 -0.835 0.000 2.435 227 V HA 0.580 4.935 4.120 0.391 0.000 0.290 227 V C -0.561 174.940 176.094 -0.989 0.000 1.030 227 V CA -0.734 60.987 62.300 -0.964 0.000 0.881 227 V CB 0.743 31.521 31.823 -1.741 0.000 0.983 227 V HN 0.709 nan 8.190 nan 0.000 0.445 228 F N 0.613 120.358 119.950 -0.341 0.000 2.561 228 F HA 0.532 5.285 4.527 0.377 0.000 0.321 228 F C 0.701 176.416 175.800 -0.142 0.000 1.065 228 F CA -0.826 57.056 58.000 -0.195 0.000 0.934 228 F CB 1.694 40.620 39.000 -0.123 0.000 1.215 228 F HN 0.295 nan 8.300 nan 0.000 0.471 229 T N 1.657 116.267 114.554 0.094 0.000 2.851 229 T HA 0.169 4.754 4.350 0.391 0.000 0.298 229 T C 0.172 174.945 174.700 0.122 0.000 0.977 229 T CA -0.417 61.717 62.100 0.057 0.000 1.126 229 T CB 0.268 69.102 68.868 -0.057 0.000 0.916 229 T HN 0.457 nan 8.240 nan 0.000 0.529 230 R N 3.615 124.207 120.500 0.153 0.000 2.291 230 R HA 0.189 4.763 4.340 0.391 0.000 0.333 230 R C 1.010 177.435 176.300 0.209 0.000 1.082 230 R CA -0.259 55.921 56.100 0.133 0.000 0.948 230 R CB -0.056 30.283 30.300 0.064 0.000 1.009 230 R HN 0.518 nan 8.270 nan 0.000 0.460 231 V N 3.105 123.102 119.914 0.139 0.000 2.392 231 V HA -0.287 4.067 4.120 0.391 0.000 0.249 231 V C 2.179 178.344 176.094 0.118 0.000 1.059 231 V CA 2.296 64.686 62.300 0.149 0.000 1.051 231 V CB -0.454 31.393 31.823 0.040 0.000 0.658 231 V HN 0.943 nan 8.190 nan 0.000 0.455 232 S N 0.801 116.506 115.700 0.008 0.000 2.500 232 S HA -0.027 4.677 4.470 0.391 0.000 0.239 232 S C 1.809 176.380 174.600 -0.049 0.000 0.989 232 S CA 1.075 59.254 58.200 -0.036 0.000 0.951 232 S CB -0.309 62.849 63.200 -0.070 0.000 0.759 232 S HN 0.590 nan 8.310 nan 0.000 0.523 233 A N -0.222 122.542 122.820 -0.094 0.000 2.178 233 A HA 0.369 4.924 4.320 0.391 0.000 0.211 233 A C 0.982 178.255 177.584 -0.518 0.000 1.157 233 A CA 0.121 51.959 52.037 -0.332 0.000 0.780 233 A CB -0.360 18.342 19.000 -0.496 0.000 0.828 233 A HN 0.627 nan 8.150 nan 0.000 0.476 234 Y N -0.957 119.394 120.300 0.085 0.000 2.660 234 Y HA 0.272 5.060 4.550 0.397 0.000 0.254 234 Y C 1.493 177.524 175.900 0.219 0.000 1.176 234 Y CA -0.919 57.303 58.100 0.205 0.000 1.195 234 Y CB 0.262 38.866 38.460 0.240 0.000 1.190 234 Y HN 0.126 nan 8.280 nan 0.000 0.535 235 I N -0.642 120.036 120.570 0.179 0.000 2.208 235 I HA -0.275 4.129 4.170 0.391 0.000 0.245 235 I C 2.085 178.254 176.117 0.085 0.000 1.097 235 I CA 1.356 62.719 61.300 0.106 0.000 1.363 235 I CB -1.130 36.891 38.000 0.034 0.000 1.051 235 I HN 0.142 nan 8.210 nan 0.000 0.413 236 S N -0.258 115.499 115.700 0.095 0.000 2.368 236 S HA -0.226 4.479 4.470 0.391 0.000 0.225 236 S C 1.691 176.344 174.600 0.088 0.000 1.030 236 S CA 1.259 59.499 58.200 0.067 0.000 0.999 236 S CB -0.443 62.798 63.200 0.068 0.000 0.844 236 S HN 0.604 nan 8.310 nan 0.000 0.459 237 W N 2.236 123.568 121.300 0.053 0.000 2.355 237 W HA -0.036 4.853 4.660 0.381 0.000 0.309 237 W C 1.680 178.190 176.519 -0.014 0.000 1.206 237 W CA 0.960 58.340 57.345 0.059 0.000 1.284 237 W CB -0.523 29.080 29.460 0.238 0.000 1.145 237 W HN 0.184 nan 8.180 nan 0.000 0.502 238 I N 1.118 121.649 120.570 -0.065 0.000 2.163 238 I HA -0.400 4.004 4.170 0.391 0.000 0.243 238 I C 2.133 177.994 176.117 -0.427 0.000 1.085 238 I CA 1.679 62.785 61.300 -0.325 0.000 1.347 238 I CB -0.783 37.194 38.000 -0.039 0.000 1.044 238 I HN 0.038 nan 8.210 nan 0.000 0.408 239 N N 0.930 119.478 118.700 -0.253 0.000 2.166 239 N HA -0.151 4.824 4.740 0.391 0.000 0.186 239 N C 1.569 176.910 175.510 -0.282 0.000 1.019 239 N CA 1.140 54.047 53.050 -0.238 0.000 0.856 239 N CB -0.598 37.811 38.487 -0.130 0.000 0.993 239 N HN 0.344 nan 8.380 nan 0.000 0.426 240 N N 0.462 118.989 118.700 -0.289 0.000 2.188 240 N HA -0.060 4.915 4.740 0.391 0.000 0.184 240 N C 1.807 177.094 175.510 -0.372 0.000 1.018 240 N CA 0.472 53.357 53.050 -0.275 0.000 0.858 240 N CB -0.335 38.020 38.487 -0.220 0.000 0.989 240 N HN 0.047 nan 8.380 nan 0.000 0.426 241 V N 1.492 121.046 119.914 -0.600 0.000 2.307 241 V HA -0.116 4.238 4.120 0.391 0.000 0.245 241 V C 2.221 177.942 176.094 -0.621 0.000 1.045 241 V CA 1.074 62.984 62.300 -0.650 0.000 1.024 241 V CB -0.338 30.895 31.823 -0.983 0.000 0.651 241 V HN 0.200 nan 8.190 nan 0.000 0.449 242 I N 0.583 120.678 120.570 -0.791 0.000 2.286 242 I HA -0.217 4.187 4.170 0.391 0.000 0.248 242 I C 2.571 178.521 176.117 -0.278 0.000 1.115 242 I CA 1.478 62.315 61.300 -0.771 0.000 1.392 242 I CB -0.496 37.038 38.000 -0.776 0.000 1.065 242 I HN 0.285 nan 8.210 nan 0.000 0.418 243 A N 0.405 123.084 122.820 -0.235 0.000 1.968 243 A HA -0.140 4.414 4.320 0.391 0.000 0.217 243 A C 2.427 179.968 177.584 -0.072 0.000 1.169 243 A CA 1.731 53.695 52.037 -0.121 0.000 0.638 243 A CB -0.506 18.423 19.000 -0.119 0.000 0.812 243 A HN 0.503 nan 8.150 nan 0.000 0.446 244 S N -0.650 114.995 115.700 -0.092 0.000 2.478 244 S HA 0.101 4.806 4.470 0.391 0.000 0.222 244 S C 0.772 175.380 174.600 0.014 0.000 1.008 244 S CA -0.206 57.967 58.200 -0.045 0.000 0.928 244 S CB -0.134 63.025 63.200 -0.069 0.000 0.781 244 S HN 0.523 nan 8.310 nan 0.000 0.518 245 N N 0.000 118.740 118.700 0.067 0.000 1.763 245 N HA 0.000 4.974 4.740 0.391 0.000 0.220 245 N CA 0.000 53.161 53.050 0.186 0.000 0.885 245 N CB 0.000 38.692 38.487 0.342 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667