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 2f3t_1_D DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLA 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 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 Q N 0.940 120.737 119.800 -0.005 0.000 2.263 3 Q HA 0.565 4.905 4.340 0.000 0.000 0.266 3 Q C 0.003 175.999 176.000 -0.007 0.000 1.002 3 Q CA 0.089 55.889 55.803 -0.007 0.000 0.790 3 Q CB 2.068 30.794 28.738 -0.019 0.000 1.272 3 Q HN 1.329 nan 8.270 nan 0.000 0.435 4 G N 1.323 110.127 108.800 0.005 0.000 2.502 4 G HA2 0.531 4.491 3.960 0.000 0.000 0.305 4 G HA3 0.531 4.491 3.960 0.000 0.000 0.305 4 G C -0.425 174.459 174.900 -0.027 0.000 1.190 4 G CA -0.063 45.045 45.100 0.014 0.000 0.933 4 G HN 0.442 nan 8.290 nan 0.000 0.503 5 T N -0.047 114.483 114.554 -0.040 0.000 2.928 5 T HA 0.410 4.760 4.350 0.000 0.000 0.284 5 T C -0.557 173.984 174.700 -0.265 0.000 1.008 5 T CA -0.138 61.842 62.100 -0.201 0.000 1.057 5 T CB 1.475 70.145 68.868 -0.331 0.000 1.018 5 T HN 0.331 nan 8.240 nan 0.000 0.493 6 L N 3.339 124.343 121.223 -0.365 0.000 2.305 6 L HA 0.501 4.841 4.340 0.000 0.000 0.284 6 L C -1.692 174.885 176.870 -0.488 0.000 1.013 6 L CA -0.628 54.043 54.840 -0.282 0.000 0.819 6 L CB 0.406 42.388 42.059 -0.128 0.000 1.227 6 L HN 0.574 nan 8.230 nan 0.000 0.417 7 Y N 5.754 125.863 120.300 -0.318 0.000 2.353 7 Y HA 0.496 5.046 4.550 0.000 0.000 0.340 7 Y C 0.060 175.841 175.900 -0.198 0.000 0.972 7 Y CA -0.478 57.395 58.100 -0.378 0.000 1.157 7 Y CB 1.124 39.021 38.460 -0.939 0.000 1.157 7 Y HN 0.417 nan 8.280 nan 0.000 0.495 8 I N 5.009 125.628 120.570 0.082 0.000 2.304 8 I HA 0.281 4.452 4.170 0.000 0.000 0.291 8 I C -0.756 175.516 176.117 0.258 0.000 1.018 8 I CA -0.649 60.742 61.300 0.153 0.000 1.260 8 I CB 0.558 38.648 38.000 0.150 0.000 1.390 8 I HN 0.252 nan 8.210 nan 0.000 0.475 9 V N 5.550 125.595 119.914 0.218 0.000 2.417 9 V HA 0.498 4.618 4.120 0.000 0.000 0.291 9 V C -0.041 176.125 176.094 0.120 0.000 1.024 9 V CA -0.281 62.131 62.300 0.187 0.000 0.861 9 V CB 1.601 33.531 31.823 0.177 0.000 0.985 9 V HN 0.777 nan 8.190 nan 0.000 0.436 10 S N 2.508 118.204 115.700 -0.008 0.000 2.569 10 S HA 0.982 5.452 4.470 0.000 0.000 0.280 10 S C -0.484 173.726 174.600 -0.650 0.000 1.111 10 S CA -0.425 57.698 58.200 -0.128 0.000 0.887 10 S CB 2.176 65.476 63.200 0.166 0.000 1.095 10 S HN 1.328 nan 8.310 nan 0.000 0.476 11 A N 2.232 124.732 122.820 -0.532 0.000 2.590 11 A HA 0.775 5.095 4.320 0.000 0.000 0.294 11 A C -3.299 174.134 177.584 -0.251 0.000 1.046 11 A CA -1.240 50.368 52.037 -0.715 0.000 0.684 11 A CB 0.749 19.447 19.000 -0.503 0.000 1.279 11 A HN 0.511 nan 8.150 nan 0.000 0.415 12 P HA 0.219 nan 4.420 nan 0.000 0.275 12 P C 0.241 177.532 177.300 -0.015 0.000 1.228 12 P CA 0.155 63.264 63.100 0.014 0.000 0.786 12 P CB 1.158 32.899 31.700 0.068 0.000 0.927 13 S N 1.279 116.987 115.700 0.014 0.000 2.575 13 S HA 0.309 4.779 4.470 0.000 0.000 0.295 13 S C 1.242 175.844 174.600 0.003 0.000 1.267 13 S CA 1.199 59.402 58.200 0.006 0.000 1.074 13 S CB -1.469 61.743 63.200 0.019 0.000 0.829 13 S HN 0.908 nan 8.310 nan 0.000 0.497 14 G N 2.716 111.513 108.800 -0.004 0.000 2.151 14 G HA2 0.038 3.998 3.960 0.000 0.000 0.156 14 G HA3 0.038 3.998 3.960 0.000 0.000 0.156 14 G C 0.283 175.180 174.900 -0.005 0.000 1.017 14 G CA -0.071 45.029 45.100 -0.000 0.000 0.686 14 G HN 1.342 nan 8.290 nan 0.000 0.503 15 A N -1.103 121.707 122.820 -0.017 0.000 2.427 15 A HA 0.710 5.030 4.320 0.000 0.000 0.225 15 A C 2.203 179.788 177.584 0.001 0.000 1.257 15 A CA 1.757 53.780 52.037 -0.024 0.000 0.985 15 A CB 0.191 19.144 19.000 -0.078 0.000 1.136 15 A HN 2.301 nan 8.150 nan 0.000 0.538 16 G N 0.543 109.352 108.800 0.014 0.000 2.179 16 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 16 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 16 G C 1.038 175.958 174.900 0.034 0.000 0.990 16 G CA 1.058 46.199 45.100 0.068 0.000 0.646 16 G HN 0.603 nan 8.290 nan 0.000 0.517 17 K N 1.020 121.402 120.400 -0.029 0.000 2.097 17 K HA -0.260 4.060 4.320 0.000 0.000 0.214 17 K C 2.510 179.101 176.600 -0.014 0.000 1.052 17 K CA 2.623 58.881 56.287 -0.048 0.000 0.932 17 K CB -0.434 32.017 32.500 -0.083 0.000 0.716 17 K HN 0.470 nan 8.250 nan 0.000 0.455 18 S N 0.539 116.238 115.700 -0.001 0.000 2.363 18 S HA -0.150 4.320 4.470 0.000 0.000 0.218 18 S C 2.081 176.692 174.600 0.019 0.000 1.035 18 S CA 1.715 59.917 58.200 0.003 0.000 1.043 18 S CB -0.545 62.656 63.200 0.002 0.000 0.986 18 S HN 0.429 nan 8.310 nan 0.000 0.423 19 S N 2.339 118.076 115.700 0.061 0.000 2.365 19 S HA -0.098 4.372 4.470 0.000 0.000 0.225 19 S C 1.906 176.621 174.600 0.191 0.000 1.039 19 S CA 1.299 59.574 58.200 0.124 0.000 1.033 19 S CB -0.785 62.518 63.200 0.173 0.000 0.887 19 S HN 0.303 nan 8.310 nan 0.000 0.447 20 L N 1.007 122.322 121.223 0.153 0.000 2.013 20 L HA -0.155 4.185 4.340 0.000 0.000 0.212 20 L C 2.341 179.148 176.870 -0.105 0.000 1.073 20 L CA 1.392 56.205 54.840 -0.046 0.000 0.753 20 L CB -0.659 41.307 42.059 -0.155 0.000 0.890 20 L HN 0.311 nan 8.230 nan 0.000 0.432 21 I N -1.029 119.481 120.570 -0.101 0.000 2.286 21 I HA -0.268 3.902 4.170 0.000 0.000 0.248 21 I C 2.736 178.742 176.117 -0.185 0.000 1.115 21 I CA 0.919 62.103 61.300 -0.194 0.000 1.392 21 I CB -0.383 37.548 38.000 -0.115 0.000 1.065 21 I HN 0.399 nan 8.210 nan 0.000 0.418 22 Q N 0.897 120.642 119.800 -0.091 0.000 2.002 22 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 22 Q C 2.539 178.494 176.000 -0.075 0.000 0.988 22 Q CA 2.047 57.805 55.803 -0.076 0.000 0.843 22 Q CB -0.572 28.148 28.738 -0.031 0.000 0.908 22 Q HN 0.557 nan 8.270 nan 0.000 0.420 23 A N 1.060 123.871 122.820 -0.015 0.000 1.948 23 A HA -0.203 4.117 4.320 0.000 0.000 0.220 23 A C 2.185 179.717 177.584 -0.087 0.000 1.177 23 A CA 1.598 53.637 52.037 0.005 0.000 0.636 23 A CB -0.779 18.308 19.000 0.144 0.000 0.815 23 A HN 0.343 nan 8.150 nan 0.000 0.449 24 L N -0.438 120.683 121.223 -0.169 0.000 2.046 24 L HA -0.108 4.233 4.340 0.000 0.000 0.208 24 L C 2.250 178.978 176.870 -0.237 0.000 1.077 24 L CA 1.722 56.412 54.840 -0.249 0.000 0.747 24 L CB -0.292 41.515 42.059 -0.418 0.000 0.896 24 L HN 0.404 nan 8.230 nan 0.000 0.432 25 L N -0.779 120.301 121.223 -0.237 0.000 2.201 25 L HA -0.169 4.171 4.340 0.000 0.000 0.212 25 L C 2.373 179.160 176.870 -0.138 0.000 1.105 25 L CA 0.980 55.703 54.840 -0.196 0.000 0.775 25 L CB -0.497 41.451 42.059 -0.184 0.000 0.913 25 L HN 0.267 nan 8.230 nan 0.000 0.440 26 K N -0.420 119.912 120.400 -0.112 0.000 2.362 26 K HA -0.081 4.239 4.320 0.000 0.000 0.200 26 K C 1.391 177.942 176.600 -0.082 0.000 1.046 26 K CA 1.509 57.745 56.287 -0.084 0.000 0.952 26 K CB -0.063 32.401 32.500 -0.060 0.000 0.753 26 K HN 0.380 nan 8.250 nan 0.000 0.466 27 T N -2.542 111.956 114.554 -0.094 0.000 3.228 27 T HA 0.193 4.543 4.350 0.000 0.000 0.278 27 T C -0.162 174.480 174.700 -0.096 0.000 1.014 27 T CA -0.568 61.483 62.100 -0.083 0.000 0.904 27 T CB 0.347 69.172 68.868 -0.072 0.000 1.110 27 T HN -0.168 nan 8.240 nan 0.000 0.541 28 Q N 2.694 122.422 119.800 -0.119 0.000 2.304 28 Q HA 0.506 4.846 4.340 0.000 0.000 0.270 28 Q C -2.818 173.075 176.000 -0.179 0.000 1.035 28 Q CA -1.936 53.788 55.803 -0.131 0.000 0.781 28 Q CB 2.575 31.233 28.738 -0.133 0.000 1.261 28 Q HN 0.165 nan 8.270 nan 0.000 0.444 29 P HA 0.041 nan 4.420 nan 0.000 0.272 29 P C 0.249 177.299 177.300 -0.417 0.000 1.230 29 P CA -0.105 62.720 63.100 -0.458 0.000 0.788 29 P CB 1.006 32.177 31.700 -0.882 0.000 0.949 30 L N 1.072 122.085 121.223 -0.349 0.000 2.265 30 L HA -0.184 4.156 4.340 0.000 0.000 0.215 30 L C 2.140 178.963 176.870 -0.079 0.000 1.117 30 L CA 1.402 56.140 54.840 -0.169 0.000 0.782 30 L CB -0.924 41.079 42.059 -0.093 0.000 0.914 30 L HN 0.490 nan 8.230 nan 0.000 0.441 31 Y N -2.826 117.480 120.300 0.011 0.000 2.529 31 Y HA 0.114 4.664 4.550 0.000 0.000 0.290 31 Y C 1.220 177.131 175.900 0.019 0.000 1.177 31 Y CA -0.363 57.745 58.100 0.014 0.000 1.305 31 Y CB -0.751 37.715 38.460 0.009 0.000 1.047 31 Y HN 0.066 nan 8.280 nan 0.000 0.522 32 D N -0.437 120.059 120.400 0.160 0.000 2.929 32 D HA 0.154 4.794 4.640 0.000 0.000 0.291 32 D C -0.167 176.193 176.300 0.101 0.000 1.086 32 D CA 1.161 55.255 54.000 0.157 0.000 0.971 32 D CB 0.513 41.380 40.800 0.112 0.000 1.275 32 D HN 0.129 nan 8.370 nan 0.000 0.469 33 T N 0.635 115.212 114.554 0.038 0.000 2.921 33 T HA 0.628 4.979 4.350 0.000 0.000 0.297 33 T C -0.774 173.945 174.700 0.032 0.000 1.013 33 T CA -0.695 61.449 62.100 0.073 0.000 0.990 33 T CB 2.667 71.557 68.868 0.037 0.000 1.023 33 T HN -0.170 nan 8.240 nan 0.000 0.447 34 Q N 0.668 120.521 119.800 0.089 0.000 2.544 34 Q HA 0.760 5.100 4.340 0.000 0.000 0.291 34 Q C -1.192 174.858 176.000 0.084 0.000 1.068 34 Q CA -0.978 54.851 55.803 0.044 0.000 0.785 34 Q CB 3.052 31.810 28.738 0.034 0.000 1.481 34 Q HN 0.475 nan 8.270 nan 0.000 0.430 35 V N 0.285 120.209 119.914 0.018 0.000 2.834 35 V HA 0.491 4.612 4.120 0.000 0.000 0.313 35 V C -0.460 175.630 176.094 -0.007 0.000 1.060 35 V CA -0.163 62.152 62.300 0.024 0.000 0.989 35 V CB 1.950 33.744 31.823 -0.048 0.000 1.041 35 V HN 0.807 nan 8.190 nan 0.000 0.459 36 S N 3.746 119.449 115.700 0.005 0.000 2.545 36 S HA 0.489 4.959 4.470 0.000 0.000 0.275 36 S C -0.652 173.878 174.600 -0.118 0.000 1.299 36 S CA -0.512 57.673 58.200 -0.025 0.000 1.048 36 S CB 0.836 64.047 63.200 0.020 0.000 0.938 36 S HN 0.731 nan 8.310 nan 0.000 0.496 37 V N 5.247 125.052 119.914 -0.181 0.000 2.347 37 V HA 0.388 4.509 4.120 0.000 0.000 0.280 37 V C 0.304 176.260 176.094 -0.231 0.000 1.021 37 V CA -0.641 61.444 62.300 -0.358 0.000 0.847 37 V CB 1.190 32.596 31.823 -0.694 0.000 0.990 37 V HN 0.932 nan 8.190 nan 0.000 0.444 38 S N 2.456 118.079 115.700 -0.129 0.000 2.632 38 S HA 0.643 5.113 4.470 0.000 0.000 0.271 38 S C 0.295 175.052 174.600 0.260 0.000 1.260 38 S CA -0.092 58.187 58.200 0.132 0.000 1.010 38 S CB 0.828 64.185 63.200 0.261 0.000 0.965 38 S HN 1.020 nan 8.310 nan 0.000 0.534 39 H N -0.404 118.865 119.070 0.332 0.000 2.472 39 H HA 0.796 5.352 4.556 0.000 0.000 0.335 39 H C 0.058 175.576 175.328 0.318 0.000 1.136 39 H CA -0.467 55.804 56.048 0.371 0.000 1.264 39 H CB 1.287 31.308 29.762 0.431 0.000 1.486 39 H HN 0.598 nan 8.280 nan 0.000 0.517 40 T N -0.178 114.468 114.554 0.153 0.000 2.868 40 T HA 0.371 4.721 4.350 0.000 0.000 0.306 40 T C 1.121 175.801 174.700 -0.034 0.000 1.224 40 T CA 0.343 62.328 62.100 -0.192 0.000 1.012 40 T CB 1.138 69.558 68.868 -0.746 0.000 1.221 40 T HN 1.004 nan 8.240 nan 0.000 0.499 41 T N -0.102 114.336 114.554 -0.193 0.000 3.022 41 T HA 0.226 4.576 4.350 0.000 0.000 0.250 41 T C 0.840 175.541 174.700 0.002 0.000 1.060 41 T CA -0.305 61.787 62.100 -0.012 0.000 1.013 41 T CB -0.171 68.688 68.868 -0.016 0.000 0.982 41 T HN 0.749 nan 8.240 nan 0.000 0.508 42 R N 1.398 121.840 120.500 -0.097 0.000 2.641 42 R HA 0.290 4.630 4.340 0.000 0.000 0.269 42 R C -0.434 175.887 176.300 0.036 0.000 1.074 42 R CA -0.688 55.394 56.100 -0.030 0.000 1.133 42 R CB 0.261 30.530 30.300 -0.052 0.000 1.029 42 R HN 0.036 nan 8.270 nan 0.000 0.488 43 Q N 2.631 122.423 119.800 -0.013 0.000 2.311 43 Q HA 0.144 4.484 4.340 0.000 0.000 0.272 43 Q C -1.909 173.991 176.000 -0.168 0.000 1.012 43 Q CA -1.599 54.151 55.803 -0.089 0.000 0.891 43 Q CB 0.622 29.316 28.738 -0.074 0.000 1.201 43 Q HN 0.563 nan 8.270 nan 0.000 0.391 44 P HA 0.104 nan 4.420 nan 0.000 0.271 44 P C -0.363 176.798 177.300 -0.231 0.000 1.216 44 P CA 0.035 62.783 63.100 -0.587 0.000 0.776 44 P CB 0.919 31.856 31.700 -1.272 0.000 0.881 45 R N 2.899 123.346 120.500 -0.088 0.000 2.580 45 R HA 0.397 4.737 4.340 0.000 0.000 0.267 45 R C -1.985 174.277 176.300 -0.065 0.000 1.125 45 R CA -1.736 54.337 56.100 -0.044 0.000 1.188 45 R CB -0.920 29.393 30.300 0.021 0.000 1.155 45 R HN 0.362 nan 8.270 nan 0.000 0.586 46 P HA 0.024 nan 4.420 nan 0.000 0.267 46 P C 0.339 177.617 177.300 -0.036 0.000 1.209 46 P CA 0.959 64.035 63.100 -0.039 0.000 0.763 46 P CB 0.707 32.394 31.700 -0.021 0.000 0.816 47 G N 2.101 110.873 108.800 -0.045 0.000 2.284 47 G HA2 -0.209 3.751 3.960 0.000 0.000 0.230 47 G HA3 -0.209 3.751 3.960 0.000 0.000 0.230 47 G C 0.267 175.094 174.900 -0.122 0.000 1.021 47 G CA -0.344 44.731 45.100 -0.042 0.000 0.619 47 G HN 0.537 nan 8.290 nan 0.000 0.510 48 E N -0.169 119.907 120.200 -0.206 0.000 2.416 48 E HA 0.475 4.825 4.350 0.000 0.000 0.254 48 E C -0.202 176.313 176.600 -0.141 0.000 1.241 48 E CA 0.534 56.676 56.400 -0.430 0.000 0.969 48 E CB 1.982 31.597 29.700 -0.141 0.000 0.999 48 E HN 0.924 nan 8.360 nan 0.000 0.481 49 V N 0.938 120.885 119.914 0.054 0.000 2.852 49 V HA 0.082 4.202 4.120 0.000 0.000 0.300 49 V C -0.929 175.479 176.094 0.522 0.000 1.205 49 V CA -0.822 61.647 62.300 0.281 0.000 0.940 49 V CB 1.781 33.735 31.823 0.218 0.000 1.047 49 V HN 0.774 nan 8.190 nan 0.000 0.429 50 H N 4.844 124.219 119.070 0.508 0.000 3.004 50 H HA 0.402 4.958 4.556 0.000 0.000 0.316 50 H C 1.163 176.707 175.328 0.361 0.000 1.014 50 H CA 2.157 58.533 56.048 0.548 0.000 1.454 50 H CB 1.310 31.394 29.762 0.536 0.000 1.472 50 H HN 1.607 nan 8.280 nan 0.000 0.571 51 G N 4.078 112.842 108.800 -0.061 0.000 2.313 51 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 51 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 51 G C 1.038 175.851 174.900 -0.145 0.000 1.023 51 G CA 0.456 45.574 45.100 0.030 0.000 0.626 51 G HN 0.599 nan 8.290 nan 0.000 0.503 52 E N -0.361 119.830 120.200 -0.014 0.000 2.075 52 E HA 0.132 4.482 4.350 0.000 0.000 0.193 52 E C 2.082 178.585 176.600 -0.161 0.000 0.950 52 E CA 0.653 57.027 56.400 -0.044 0.000 0.859 52 E CB 0.230 30.000 29.700 0.115 0.000 0.846 52 E HN 0.560 nan 8.360 nan 0.000 0.467 53 H N -1.432 117.568 119.070 -0.118 0.000 2.317 53 H HA 0.147 4.703 4.556 0.000 0.000 0.304 53 H C -0.046 174.982 175.328 -0.500 0.000 1.067 53 H CA 1.350 57.280 56.048 -0.198 0.000 1.352 53 H CB 0.071 29.886 29.762 0.089 0.000 1.398 53 H HN 0.109 nan 8.280 nan 0.000 0.510 54 Y N -2.240 117.870 120.300 -0.316 0.000 2.715 54 Y HA 0.333 4.884 4.550 0.000 0.000 0.331 54 Y C -1.140 174.249 175.900 -0.851 0.000 1.197 54 Y CA -1.343 56.363 58.100 -0.656 0.000 1.079 54 Y CB 1.492 39.411 38.460 -0.901 0.000 1.298 54 Y HN -0.117 nan 8.280 nan 0.000 0.477 55 F N 2.401 122.100 119.950 -0.419 0.000 2.307 55 F HA 0.379 4.906 4.527 0.000 0.000 0.369 55 F C -1.016 174.688 175.800 -0.161 0.000 1.076 55 F CA -0.753 56.990 58.000 -0.428 0.000 1.149 55 F CB 0.254 39.174 39.000 -0.134 0.000 1.410 55 F HN 0.226 nan 8.300 nan 0.000 0.481 56 F N 3.636 123.881 119.950 0.492 0.000 2.494 56 F HA 0.324 4.851 4.527 0.000 0.000 0.369 56 F C 0.424 176.428 175.800 0.340 0.000 1.098 56 F CA -0.672 57.553 58.000 0.376 0.000 1.154 56 F CB 0.242 39.436 39.000 0.323 0.000 1.103 56 F HN 0.063 nan 8.300 nan 0.000 0.549 57 V N 0.703 120.850 119.914 0.390 0.000 3.001 57 V HA 0.557 4.677 4.120 0.000 0.000 0.314 57 V C -0.327 175.902 176.094 0.224 0.000 1.099 57 V CA -1.259 61.206 62.300 0.275 0.000 0.989 57 V CB 1.829 33.802 31.823 0.251 0.000 1.040 57 V HN 0.569 nan 8.190 nan 0.000 0.434 58 N N 0.543 119.338 118.700 0.159 0.000 2.467 58 N HA 0.147 4.888 4.740 0.000 0.000 0.262 58 N C 0.937 176.536 175.510 0.148 0.000 1.234 58 N CA 0.354 53.488 53.050 0.139 0.000 0.952 58 N CB 0.794 39.340 38.487 0.099 0.000 1.158 58 N HN 1.107 nan 8.380 nan 0.000 0.463 59 H N 1.073 120.177 119.070 0.056 0.000 2.394 59 H HA -0.152 4.404 4.556 0.000 0.000 0.297 59 H C 0.741 176.074 175.328 0.009 0.000 1.113 59 H CA 2.047 58.104 56.048 0.015 0.000 1.277 59 H CB 0.376 30.140 29.762 0.003 0.000 1.370 59 H HN 0.547 nan 8.280 nan 0.000 0.506 60 D N -0.087 120.332 120.400 0.032 0.000 2.149 60 D HA -0.105 4.535 4.640 0.000 0.000 0.201 60 D C 1.996 178.265 176.300 -0.052 0.000 0.972 60 D CA 1.162 55.146 54.000 -0.027 0.000 0.835 60 D CB -0.053 40.771 40.800 0.040 0.000 0.966 60 D HN 0.659 nan 8.370 nan 0.000 0.476 61 E N 0.242 120.440 120.200 -0.002 0.000 2.058 61 E HA -0.188 4.162 4.350 0.000 0.000 0.194 61 E C 2.014 178.597 176.600 -0.028 0.000 0.997 61 E CA 0.582 56.974 56.400 -0.014 0.000 0.801 61 E CB -0.300 29.414 29.700 0.023 0.000 0.746 61 E HN 0.204 nan 8.360 nan 0.000 0.450 62 F N 2.134 122.016 119.950 -0.113 0.000 2.161 62 F HA -0.212 4.315 4.527 0.000 0.000 0.300 62 F C 2.094 177.785 175.800 -0.181 0.000 1.089 62 F CA 1.431 59.381 58.000 -0.083 0.000 1.282 62 F CB 0.149 39.035 39.000 -0.190 0.000 1.010 62 F HN -0.184 nan 8.300 nan 0.000 0.485 63 K N 0.481 120.820 120.400 -0.100 0.000 2.062 63 K HA -0.134 4.186 4.320 0.000 0.000 0.205 63 K C 1.982 178.505 176.600 -0.129 0.000 1.051 63 K CA 1.480 57.670 56.287 -0.162 0.000 0.941 63 K CB -0.638 31.721 32.500 -0.236 0.000 0.719 63 K HN 0.420 nan 8.250 nan 0.000 0.440 64 E N 0.419 120.543 120.200 -0.127 0.000 2.130 64 E HA -0.163 4.187 4.350 0.000 0.000 0.196 64 E C 2.065 178.554 176.600 -0.186 0.000 0.998 64 E CA 1.278 57.602 56.400 -0.127 0.000 0.806 64 E CB -0.136 29.497 29.700 -0.111 0.000 0.738 64 E HN 0.280 nan 8.360 nan 0.000 0.459 65 M N 0.174 119.609 119.600 -0.275 0.000 2.123 65 M HA -0.122 4.358 4.480 0.000 0.000 0.263 65 M C 2.265 178.330 176.300 -0.393 0.000 1.069 65 M CA 0.915 55.937 55.300 -0.465 0.000 1.133 65 M CB -0.174 31.905 32.600 -0.868 0.000 1.356 65 M HN 0.088 nan 8.290 nan 0.000 0.415 66 I N 0.875 121.294 120.570 -0.251 0.000 2.185 66 I HA -0.317 3.853 4.170 0.000 0.000 0.246 66 I C 2.750 178.811 176.117 -0.093 0.000 1.088 66 I CA 2.203 63.418 61.300 -0.141 0.000 1.347 66 I CB -1.815 36.119 38.000 -0.110 0.000 1.041 66 I HN 0.412 nan 8.210 nan 0.000 0.415 67 S N 2.638 118.282 115.700 -0.094 0.000 2.353 67 S HA -0.234 4.237 4.470 0.000 0.000 0.222 67 S C 1.832 176.388 174.600 -0.074 0.000 1.035 67 S CA 1.218 59.381 58.200 -0.062 0.000 1.025 67 S CB -0.793 62.370 63.200 -0.061 0.000 0.902 67 S HN 0.656 nan 8.310 nan 0.000 0.440 68 R N 1.279 121.709 120.500 -0.117 0.000 2.391 68 R HA 0.241 4.581 4.340 0.000 0.000 0.225 68 R C 0.086 176.312 176.300 -0.122 0.000 1.079 68 R CA 0.636 56.667 56.100 -0.115 0.000 1.147 68 R CB -1.195 29.024 30.300 -0.135 0.000 1.103 68 R HN 0.325 nan 8.270 nan 0.000 0.499 69 D N -0.454 119.886 120.400 -0.101 0.000 2.701 69 D HA -0.249 4.392 4.640 0.000 0.000 0.235 69 D C 0.713 176.939 176.300 -0.124 0.000 1.155 69 D CA 0.894 54.854 54.000 -0.068 0.000 0.649 69 D CB -0.698 40.083 40.800 -0.031 0.000 1.050 69 D HN 0.568 nan 8.370 nan 0.000 0.425 70 A N -0.497 122.161 122.820 -0.271 0.000 2.021 70 A HA 0.177 4.497 4.320 0.000 0.000 0.216 70 A C 0.668 178.021 177.584 -0.385 0.000 1.163 70 A CA 0.402 52.200 52.037 -0.398 0.000 0.676 70 A CB 0.060 18.680 19.000 -0.633 0.000 0.818 70 A HN 0.260 nan 8.150 nan 0.000 0.453 71 F N -1.279 118.617 119.950 -0.090 0.000 2.385 71 F HA 0.443 4.970 4.527 0.000 0.000 0.336 71 F C 0.954 176.775 175.800 0.034 0.000 1.100 71 F CA -1.088 56.894 58.000 -0.031 0.000 1.116 71 F CB 1.231 40.214 39.000 -0.027 0.000 1.166 71 F HN -0.050 nan 8.300 nan 0.000 0.511 72 L N 1.232 122.619 121.223 0.274 0.000 2.240 72 L HA 0.059 4.399 4.340 0.000 0.000 0.211 72 L C -0.028 176.934 176.870 0.153 0.000 1.106 72 L CA 1.216 56.149 54.840 0.155 0.000 0.793 72 L CB -0.518 41.611 42.059 0.117 0.000 0.927 72 L HN 0.779 nan 8.230 nan 0.000 0.446 73 E N -1.684 118.642 120.200 0.209 0.000 2.401 73 E HA 0.379 4.729 4.350 0.000 0.000 0.283 73 E C -0.969 175.735 176.600 0.172 0.000 1.053 73 E CA -0.876 55.607 56.400 0.138 0.000 0.842 73 E CB 0.580 30.300 29.700 0.034 0.000 1.222 73 E HN 0.170 nan 8.360 nan 0.000 0.429 74 H N -0.120 118.966 119.070 0.026 0.000 2.967 74 H HA 0.937 5.493 4.556 0.000 0.000 0.318 74 H C -1.696 173.662 175.328 0.050 0.000 1.375 74 H CA -0.759 55.306 56.048 0.027 0.000 1.132 74 H CB 1.060 30.845 29.762 0.039 0.000 1.848 74 H HN 1.277 nan 8.280 nan 0.000 0.524 75 A N 1.050 123.909 122.820 0.065 0.000 2.594 75 A HA 0.349 4.669 4.320 0.000 0.000 0.296 75 A C -1.330 176.211 177.584 -0.072 0.000 1.056 75 A CA -0.603 51.384 52.037 -0.082 0.000 0.693 75 A CB 1.870 20.774 19.000 -0.160 0.000 1.278 75 A HN 0.775 nan 8.150 nan 0.000 0.408 76 E N 1.383 121.440 120.200 -0.238 0.000 2.115 76 E HA 0.535 4.885 4.350 0.000 0.000 0.282 76 E C -1.284 175.150 176.600 -0.276 0.000 0.987 76 E CA -0.356 55.760 56.400 -0.475 0.000 0.797 76 E CB 1.022 30.261 29.700 -0.768 0.000 1.086 76 E HN 0.427 nan 8.360 nan 0.000 0.397 77 V N 7.099 126.903 119.914 -0.182 0.000 2.384 77 V HA 0.172 4.292 4.120 0.000 0.000 0.287 77 V C 0.045 176.089 176.094 -0.083 0.000 1.020 77 V CA -0.702 61.400 62.300 -0.330 0.000 0.850 77 V CB 0.514 32.006 31.823 -0.552 0.000 0.987 77 V HN 0.818 nan 8.190 nan 0.000 0.436 78 F N 3.661 123.586 119.950 -0.043 0.000 2.378 78 F HA -0.163 4.365 4.527 0.000 0.000 0.153 78 F C 1.027 176.815 175.800 -0.020 0.000 1.064 78 F CA 0.276 58.259 58.000 -0.029 0.000 0.788 78 F CB -1.437 37.556 39.000 -0.013 0.000 0.638 78 F HN 0.911 nan 8.300 nan 0.000 0.818 79 G N 1.016 109.929 108.800 0.188 0.000 2.792 79 G HA2 -0.236 3.724 3.960 0.000 0.000 0.201 79 G HA3 -0.236 3.724 3.960 0.000 0.000 0.201 79 G C -0.255 174.674 174.900 0.048 0.000 1.322 79 G CA 0.008 45.169 45.100 0.103 0.000 0.910 79 G HN 0.712 nan 8.290 nan 0.000 0.535 80 N N -0.471 118.268 118.700 0.066 0.000 2.525 80 N HA 0.702 5.442 4.740 0.000 0.000 0.288 80 N C -1.187 174.171 175.510 -0.254 0.000 1.242 80 N CA -0.565 52.457 53.050 -0.047 0.000 0.905 80 N CB 0.911 39.334 38.487 -0.106 0.000 1.258 80 N HN 0.275 nan 8.380 nan 0.000 0.551 81 Y N -0.106 119.887 120.300 -0.513 0.000 2.361 81 Y HA 0.456 5.006 4.550 0.000 0.000 0.332 81 Y C -0.845 174.534 175.900 -0.869 0.000 1.101 81 Y CA -0.213 57.412 58.100 -0.793 0.000 1.137 81 Y CB 0.860 38.265 38.460 -1.758 0.000 1.207 81 Y HN 0.402 nan 8.280 nan 0.000 0.463 82 Y N 0.476 120.684 120.300 -0.153 0.000 2.406 82 Y HA 0.721 5.271 4.550 0.000 0.000 0.340 82 Y C 0.303 176.313 175.900 0.183 0.000 0.975 82 Y CA -1.189 56.954 58.100 0.071 0.000 1.056 82 Y CB 2.440 40.917 38.460 0.028 0.000 1.210 82 Y HN 0.695 nan 8.280 nan 0.000 0.448 83 G N 0.355 109.281 108.800 0.211 0.000 2.718 83 G HA2 0.510 4.471 3.960 0.000 0.000 0.295 83 G HA3 0.510 4.471 3.960 0.000 0.000 0.295 83 G C -1.524 173.353 174.900 -0.040 0.000 1.421 83 G CA -0.935 44.010 45.100 -0.258 0.000 0.902 83 G HN 0.343 nan 8.290 nan 0.000 0.501 84 T N 1.028 115.635 114.554 0.089 0.000 2.929 84 T HA 0.403 4.753 4.350 0.000 0.000 0.331 84 T C 0.627 175.545 174.700 0.363 0.000 1.120 84 T CA -0.128 62.099 62.100 0.211 0.000 0.973 84 T CB 0.911 69.863 68.868 0.140 0.000 1.036 84 T HN 0.658 nan 8.240 nan 0.000 0.502 85 S N 2.393 118.347 115.700 0.424 0.000 2.546 85 S HA -0.000 4.470 4.470 0.000 0.000 0.290 85 S C 1.794 176.481 174.600 0.145 0.000 1.262 85 S CA -0.476 57.899 58.200 0.291 0.000 1.083 85 S CB 0.273 63.593 63.200 0.202 0.000 0.859 85 S HN 0.753 nan 8.310 nan 0.000 0.495 86 R N 4.447 124.992 120.500 0.075 0.000 2.105 86 R HA -0.126 4.214 4.340 0.000 0.000 0.239 86 R C 1.930 178.243 176.300 0.022 0.000 1.135 86 R CA 2.567 58.691 56.100 0.039 0.000 0.967 86 R CB -0.470 29.829 30.300 -0.002 0.000 0.861 86 R HN 0.825 nan 8.270 nan 0.000 0.442 87 E N -0.790 119.406 120.200 -0.006 0.000 2.299 87 E HA -0.019 4.331 4.350 0.000 0.000 0.193 87 E C 1.668 178.291 176.600 0.039 0.000 0.998 87 E CA 0.657 57.055 56.400 -0.004 0.000 0.851 87 E CB -0.020 29.652 29.700 -0.046 0.000 0.795 87 E HN 0.510 nan 8.360 nan 0.000 0.492 88 A N 0.883 123.755 122.820 0.087 0.000 1.855 88 A HA -0.159 4.161 4.320 0.000 0.000 0.215 88 A C 1.979 179.632 177.584 0.115 0.000 1.191 88 A CA 1.167 53.298 52.037 0.157 0.000 0.613 88 A CB -0.480 18.692 19.000 0.286 0.000 0.829 88 A HN 0.217 nan 8.150 nan 0.000 0.442 89 I N -0.219 120.408 120.570 0.095 0.000 2.113 89 I HA -0.234 3.936 4.170 0.000 0.000 0.238 89 I C 2.354 178.503 176.117 0.052 0.000 1.070 89 I CA 1.903 63.244 61.300 0.069 0.000 1.332 89 I CB -0.653 37.384 38.000 0.061 0.000 1.044 89 I HN 0.474 nan 8.210 nan 0.000 0.402 90 E N 0.054 120.280 120.200 0.043 0.000 2.136 90 E HA -0.322 4.028 4.350 0.000 0.000 0.202 90 E C 2.222 178.841 176.600 0.031 0.000 1.019 90 E CA 1.643 58.061 56.400 0.030 0.000 0.819 90 E CB -0.036 29.676 29.700 0.019 0.000 0.739 90 E HN 0.516 nan 8.360 nan 0.000 0.458 91 Q N -0.358 119.465 119.800 0.038 0.000 2.002 91 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 91 Q C 2.406 178.433 176.000 0.044 0.000 0.988 91 Q CA 1.921 57.748 55.803 0.039 0.000 0.843 91 Q CB -0.151 28.617 28.738 0.050 0.000 0.908 91 Q HN 0.263 nan 8.270 nan 0.000 0.420 92 V N 1.585 121.532 119.914 0.055 0.000 2.261 92 V HA -0.276 3.844 4.120 0.000 0.000 0.246 92 V C 2.419 178.543 176.094 0.050 0.000 1.047 92 V CA 1.628 63.963 62.300 0.057 0.000 1.015 92 V CB -0.794 31.067 31.823 0.063 0.000 0.642 92 V HN 0.348 nan 8.190 nan 0.000 0.446 93 L N 0.408 121.657 121.223 0.044 0.000 2.197 93 L HA -0.245 4.095 4.340 0.000 0.000 0.215 93 L C 2.606 179.493 176.870 0.028 0.000 1.095 93 L CA 1.544 56.405 54.840 0.034 0.000 0.764 93 L CB -0.790 41.281 42.059 0.021 0.000 0.897 93 L HN 0.417 nan 8.230 nan 0.000 0.436 94 A N -0.415 122.422 122.820 0.028 0.000 2.121 94 A HA -0.139 4.181 4.320 0.000 0.000 0.218 94 A C 2.169 179.767 177.584 0.023 0.000 1.154 94 A CA 1.712 53.762 52.037 0.022 0.000 0.679 94 A CB -0.623 18.390 19.000 0.021 0.000 0.795 94 A HN 0.511 nan 8.150 nan 0.000 0.458 95 T N -4.818 109.755 114.554 0.033 0.000 3.163 95 T HA 0.420 4.771 4.350 0.000 0.000 0.252 95 T C 1.194 175.917 174.700 0.039 0.000 1.056 95 T CA 0.971 63.092 62.100 0.035 0.000 0.947 95 T CB -0.073 68.823 68.868 0.047 0.000 1.016 95 T HN 1.612 nan 8.240 nan 0.000 0.554 96 G N 0.574 109.396 108.800 0.036 0.000 2.136 96 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 96 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 96 G C -0.031 174.910 174.900 0.068 0.000 0.989 96 G CA -0.025 45.098 45.100 0.040 0.000 0.682 96 G HN 0.692 nan 8.290 nan 0.000 0.522 97 V N 0.785 120.746 119.914 0.078 0.000 2.617 97 V HA 0.484 4.604 4.120 0.000 0.000 0.298 97 V C 0.106 176.267 176.094 0.112 0.000 1.048 97 V CA -0.783 61.578 62.300 0.103 0.000 0.964 97 V CB 1.721 33.602 31.823 0.098 0.000 1.004 97 V HN 0.233 nan 8.190 nan 0.000 0.466 98 D N 2.370 122.864 120.400 0.157 0.000 2.264 98 D HA 0.450 5.090 4.640 0.000 0.000 0.250 98 D C -0.524 175.923 176.300 0.245 0.000 1.113 98 D CA 0.055 54.185 54.000 0.216 0.000 0.871 98 D CB 1.895 42.892 40.800 0.328 0.000 1.167 98 D HN 0.229 nan 8.370 nan 0.000 0.447 99 V N 3.057 123.081 119.914 0.184 0.000 2.459 99 V HA 0.377 4.497 4.120 0.000 0.000 0.295 99 V C -0.416 175.762 176.094 0.140 0.000 1.029 99 V CA -0.817 61.592 62.300 0.182 0.000 0.874 99 V CB 1.165 33.044 31.823 0.092 0.000 0.985 99 V HN 0.312 nan 8.190 nan 0.000 0.438 100 F N 4.517 124.526 119.950 0.099 0.000 2.388 100 F HA 0.563 5.090 4.527 0.000 0.000 0.358 100 F C -0.021 175.815 175.800 0.060 0.000 1.122 100 F CA -0.462 57.597 58.000 0.099 0.000 1.056 100 F CB 1.455 40.473 39.000 0.031 0.000 1.155 100 F HN 0.259 nan 8.300 nan 0.000 0.461 101 L N 4.453 125.767 121.223 0.151 0.000 2.298 101 L HA 0.372 4.712 4.340 0.000 0.000 0.284 101 L C -0.716 176.225 176.870 0.119 0.000 1.013 101 L CA -0.577 54.329 54.840 0.110 0.000 0.824 101 L CB 0.880 42.983 42.059 0.073 0.000 1.221 101 L HN 0.451 nan 8.230 nan 0.000 0.418 102 D N 6.979 127.434 120.400 0.092 0.000 2.347 102 D HA 0.444 5.084 4.640 0.000 0.000 0.235 102 D C -0.593 175.739 176.300 0.053 0.000 1.149 102 D CA -0.039 54.005 54.000 0.074 0.000 0.850 102 D CB 0.603 41.428 40.800 0.042 0.000 1.061 102 D HN 0.454 nan 8.370 nan 0.000 0.487 103 I N -0.055 120.558 120.570 0.072 0.000 3.195 103 I HA 0.438 4.609 4.170 0.000 0.000 0.313 103 I C -0.267 175.899 176.117 0.082 0.000 1.237 103 I CA -1.150 60.181 61.300 0.051 0.000 0.963 103 I CB 1.947 39.973 38.000 0.042 0.000 1.278 103 I HN 0.115 nan 8.210 nan 0.000 0.460 104 D N 2.099 122.515 120.400 0.027 0.000 2.383 104 D HA -0.008 4.632 4.640 0.000 0.000 0.248 104 D C 1.058 177.409 176.300 0.086 0.000 1.170 104 D CA -0.568 53.468 54.000 0.059 0.000 0.977 104 D CB 0.969 41.719 40.800 -0.084 0.000 1.120 104 D HN 0.944 nan 8.370 nan 0.000 0.481 105 W N 0.535 121.935 121.300 0.167 0.000 2.350 105 W HA -0.221 4.439 4.660 0.000 0.000 0.289 105 W C 1.378 177.872 176.519 -0.043 0.000 1.215 105 W CA 0.664 58.094 57.345 0.143 0.000 1.236 105 W CB -1.065 28.428 29.460 0.055 0.000 1.130 105 W HN 0.401 nan 8.180 nan 0.000 0.541 106 Q N 0.961 120.063 119.800 -1.163 0.000 1.967 106 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 106 Q C 2.864 178.605 176.000 -0.432 0.000 0.985 106 Q CA 2.127 57.300 55.803 -1.050 0.000 0.839 106 Q CB -1.120 26.938 28.738 -1.132 0.000 0.906 106 Q HN 0.395 nan 8.270 nan 0.000 0.423 107 G N 0.741 109.350 108.800 -0.318 0.000 2.475 107 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 107 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 107 G C 1.483 176.334 174.900 -0.082 0.000 1.125 107 G CA 0.975 45.979 45.100 -0.159 0.000 0.755 107 G HN 0.413 nan 8.290 nan 0.000 0.565 108 A N 0.555 123.347 122.820 -0.046 0.000 1.865 108 A HA -0.149 4.171 4.320 0.000 0.000 0.217 108 A C 2.327 179.872 177.584 -0.065 0.000 1.191 108 A CA 1.991 54.030 52.037 0.002 0.000 0.623 108 A CB -0.578 18.485 19.000 0.104 0.000 0.826 108 A HN 0.439 nan 8.150 nan 0.000 0.444 109 Q N -0.720 119.031 119.800 -0.082 0.000 2.112 109 Q HA -0.269 4.072 4.340 0.000 0.000 0.206 109 Q C 2.399 178.358 176.000 -0.069 0.000 0.987 109 Q CA 1.883 57.639 55.803 -0.079 0.000 0.858 109 Q CB -0.268 28.436 28.738 -0.057 0.000 0.905 109 Q HN 0.781 nan 8.270 nan 0.000 0.420 110 Q N 0.221 119.975 119.800 -0.076 0.000 2.020 110 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 110 Q C 2.223 178.208 176.000 -0.024 0.000 0.982 110 Q CA 1.207 56.981 55.803 -0.048 0.000 0.838 110 Q CB -0.168 28.538 28.738 -0.053 0.000 0.899 110 Q HN 0.439 nan 8.270 nan 0.000 0.423 111 I N 0.541 121.100 120.570 -0.018 0.000 2.179 111 I HA -0.286 3.884 4.170 0.000 0.000 0.242 111 I C 2.640 178.744 176.117 -0.022 0.000 1.088 111 I CA 1.162 62.460 61.300 -0.003 0.000 1.357 111 I CB -0.435 37.570 38.000 0.007 0.000 1.051 111 I HN 0.192 nan 8.210 nan 0.000 0.409 112 R N 0.795 121.270 120.500 -0.042 0.000 2.249 112 R HA -0.250 4.090 4.340 0.000 0.000 0.230 112 R C 2.165 178.433 176.300 -0.054 0.000 1.121 112 R CA 1.491 57.556 56.100 -0.057 0.000 0.997 112 R CB -0.024 30.221 30.300 -0.092 0.000 0.867 112 R HN 0.310 nan 8.270 nan 0.000 0.465 113 Q N 0.356 120.129 119.800 -0.044 0.000 2.297 113 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 113 Q C 1.043 177.021 176.000 -0.036 0.000 0.931 113 Q CA 1.320 57.098 55.803 -0.041 0.000 0.885 113 Q CB 0.476 29.194 28.738 -0.032 0.000 0.991 113 Q HN 0.219 nan 8.270 nan 0.000 0.498 114 K N -0.870 119.515 120.400 -0.025 0.000 2.379 114 K HA 0.250 4.570 4.320 0.000 0.000 0.194 114 K C -0.017 176.562 176.600 -0.034 0.000 1.031 114 K CA 0.305 56.580 56.287 -0.021 0.000 1.037 114 K CB 0.634 33.136 32.500 0.003 0.000 0.824 114 K HN 0.173 nan 8.250 nan 0.000 0.516 115 M N 1.905 121.482 119.600 -0.038 0.000 2.353 115 M HA 0.148 4.628 4.480 0.000 0.000 0.218 115 M C -2.249 174.018 176.300 -0.056 0.000 1.044 115 M CA -1.190 54.084 55.300 -0.044 0.000 0.615 115 M CB 1.709 34.302 32.600 -0.012 0.000 1.531 115 M HN -0.204 nan 8.290 nan 0.000 0.378 116 P HA -0.128 nan 4.420 nan 0.000 0.242 116 P C 0.585 177.852 177.300 -0.054 0.000 1.198 116 P CA 1.214 64.253 63.100 -0.102 0.000 0.756 116 P CB 0.009 31.624 31.700 -0.142 0.000 0.911 117 H N -0.133 118.905 119.070 -0.052 0.000 2.520 117 H HA 0.324 4.880 4.556 0.000 0.000 0.279 117 H C 1.147 176.419 175.328 -0.092 0.000 0.990 117 H CA -0.134 55.877 56.048 -0.061 0.000 1.288 117 H CB -0.455 29.273 29.762 -0.056 0.000 1.446 117 H HN 0.093 nan 8.280 nan 0.000 0.538 118 A N 2.148 124.984 122.820 0.025 0.000 2.547 118 A HA 0.132 4.452 4.320 0.000 0.000 0.233 118 A C 0.528 178.061 177.584 -0.084 0.000 1.067 118 A CA 0.141 52.129 52.037 -0.082 0.000 0.763 118 A CB 0.293 19.255 19.000 -0.064 0.000 1.007 118 A HN 0.200 nan 8.150 nan 0.000 0.506 119 R N 0.622 121.015 120.500 -0.178 0.000 2.668 119 R HA 0.595 4.936 4.340 0.000 0.000 0.279 119 R C -0.466 175.886 176.300 0.087 0.000 0.976 119 R CA -0.172 55.909 56.100 -0.031 0.000 0.978 119 R CB 1.694 31.940 30.300 -0.089 0.000 1.133 119 R HN 0.894 nan 8.270 nan 0.000 0.484 120 S N 1.379 117.227 115.700 0.247 0.000 2.521 120 S HA 0.671 5.141 4.470 0.000 0.000 0.295 120 S C -0.152 174.791 174.600 0.571 0.000 1.098 120 S CA -0.858 57.565 58.200 0.372 0.000 0.999 120 S CB 1.403 64.751 63.200 0.246 0.000 1.034 120 S HN 0.470 nan 8.310 nan 0.000 0.483 121 I N 2.484 123.377 120.570 0.539 0.000 2.465 121 I HA 0.520 4.690 4.170 0.000 0.000 0.291 121 I C -1.338 174.927 176.117 0.247 0.000 1.014 121 I CA -0.682 60.870 61.300 0.420 0.000 1.093 121 I CB 1.842 39.996 38.000 0.257 0.000 1.267 121 I HN 0.691 nan 8.210 nan 0.000 0.431 122 F N 6.829 126.773 119.950 -0.010 0.000 2.467 122 F HA 0.627 5.155 4.527 0.000 0.000 0.336 122 F C -0.714 175.037 175.800 -0.082 0.000 1.123 122 F CA -0.625 57.216 58.000 -0.264 0.000 0.964 122 F CB 1.171 39.908 39.000 -0.439 0.000 1.136 122 F HN 0.160 nan 8.300 nan 0.000 0.447 123 I N 6.168 126.436 120.570 -0.503 0.000 2.392 123 I HA 0.431 4.601 4.170 0.000 0.000 0.295 123 I C -0.737 175.231 176.117 -0.248 0.000 0.985 123 I CA -0.305 60.846 61.300 -0.248 0.000 1.221 123 I CB 1.507 39.383 38.000 -0.207 0.000 1.366 123 I HN 0.446 nan 8.210 nan 0.000 0.467 124 L N 6.939 128.134 121.223 -0.047 0.000 2.354 124 L HA 0.639 4.979 4.340 0.000 0.000 0.264 124 L C -2.365 174.498 176.870 -0.013 0.000 1.008 124 L CA -1.820 53.025 54.840 0.008 0.000 0.819 124 L CB 2.622 44.719 42.059 0.064 0.000 1.339 124 L HN 0.352 nan 8.230 nan 0.000 0.420 125 P HA 0.180 nan 4.420 nan 0.000 0.276 125 P C -2.363 174.933 177.300 -0.007 0.000 1.244 125 P CA -1.420 61.677 63.100 -0.005 0.000 0.801 125 P CB 0.594 32.294 31.700 -0.001 0.000 1.006 126 P HA -0.049 nan 4.420 nan 0.000 0.229 126 P C 0.153 177.447 177.300 -0.011 0.000 1.160 126 P CA 0.940 64.036 63.100 -0.007 0.000 0.777 126 P CB 0.288 31.987 31.700 -0.001 0.000 0.814 127 S N -2.851 112.844 115.700 -0.009 0.000 2.636 127 S HA 0.317 4.788 4.470 0.000 0.000 0.266 127 S C 0.486 175.082 174.600 -0.008 0.000 1.147 127 S CA -0.898 57.296 58.200 -0.011 0.000 0.815 127 S CB 1.546 64.741 63.200 -0.008 0.000 1.119 127 S HN -0.207 nan 8.310 nan 0.000 0.470 128 K N -0.034 120.361 120.400 -0.009 0.000 2.103 128 K HA 0.216 4.536 4.320 0.000 0.000 0.204 128 K C 1.733 178.332 176.600 -0.002 0.000 1.052 128 K CA 1.218 57.501 56.287 -0.005 0.000 0.945 128 K CB -0.421 32.075 32.500 -0.007 0.000 0.722 128 K HN 0.651 nan 8.250 nan 0.000 0.443 129 I N 0.851 121.419 120.570 -0.003 0.000 2.163 129 I HA -0.266 3.904 4.170 0.000 0.000 0.243 129 I C 2.309 178.425 176.117 -0.001 0.000 1.085 129 I CA 1.278 62.577 61.300 -0.002 0.000 1.347 129 I CB -0.234 37.765 38.000 -0.002 0.000 1.044 129 I HN 0.224 nan 8.210 nan 0.000 0.408 130 E N 1.199 121.399 120.200 -0.000 0.000 2.106 130 E HA -0.223 4.127 4.350 0.000 0.000 0.192 130 E C 1.946 178.547 176.600 0.002 0.000 0.984 130 E CA 1.067 57.467 56.400 0.001 0.000 0.806 130 E CB -0.252 29.450 29.700 0.003 0.000 0.750 130 E HN 0.323 nan 8.360 nan 0.000 0.458 131 L N 1.095 122.319 121.223 0.002 0.000 2.017 131 L HA -0.148 4.192 4.340 0.000 0.000 0.208 131 L C 1.981 178.854 176.870 0.005 0.000 1.073 131 L CA 2.451 57.293 54.840 0.004 0.000 0.745 131 L CB -0.950 41.113 42.059 0.006 0.000 0.894 131 L HN 0.253 nan 8.230 nan 0.000 0.432 132 D N -0.351 120.051 120.400 0.004 0.000 2.087 132 D HA -0.315 4.325 4.640 0.000 0.000 0.192 132 D C 2.295 178.597 176.300 0.003 0.000 0.993 132 D CA 1.786 55.789 54.000 0.004 0.000 0.828 132 D CB -0.128 40.674 40.800 0.003 0.000 0.968 132 D HN 0.409 nan 8.370 nan 0.000 0.448 133 R N 0.301 120.801 120.500 0.002 0.000 2.096 133 R HA -0.159 4.181 4.340 0.000 0.000 0.240 133 R C 2.694 178.994 176.300 -0.000 0.000 1.139 133 R CA 1.535 57.635 56.100 -0.000 0.000 0.952 133 R CB -0.055 30.245 30.300 -0.001 0.000 0.854 133 R HN 0.169 nan 8.270 nan 0.000 0.436 134 R N 0.060 120.561 120.500 0.001 0.000 2.092 134 R HA -0.081 4.259 4.340 0.000 0.000 0.231 134 R C 2.451 178.751 176.300 0.001 0.000 1.119 134 R CA 1.349 57.449 56.100 -0.000 0.000 0.970 134 R CB -0.307 29.994 30.300 0.002 0.000 0.864 134 R HN 0.288 nan 8.270 nan 0.000 0.440 135 L N 0.363 121.588 121.223 0.004 0.000 2.027 135 L HA -0.149 4.191 4.340 0.000 0.000 0.206 135 L C 2.358 179.232 176.870 0.006 0.000 1.074 135 L CA 1.304 56.148 54.840 0.007 0.000 0.745 135 L CB -0.307 41.759 42.059 0.011 0.000 0.898 135 L HN 0.139 nan 8.230 nan 0.000 0.433 136 R N 0.157 120.659 120.500 0.005 0.000 2.303 136 R HA -0.085 4.255 4.340 0.000 0.000 0.225 136 R C 1.424 177.725 176.300 0.002 0.000 1.114 136 R CA 0.418 56.520 56.100 0.004 0.000 1.007 136 R CB -0.635 29.666 30.300 0.002 0.000 0.861 136 R HN 0.551 nan 8.270 nan 0.000 0.471 137 G N 1.448 110.248 108.800 0.000 0.000 2.632 137 G HA2 -0.461 3.499 3.960 0.000 0.000 0.322 137 G HA3 -0.461 3.499 3.960 0.000 0.000 0.322 137 G C 0.636 175.533 174.900 -0.005 0.000 1.326 137 G CA 0.906 46.004 45.100 -0.003 0.000 0.986 137 G HN 0.344 nan 8.290 nan 0.000 0.541 138 R N 1.860 122.357 120.500 -0.004 0.000 2.316 138 R HA 0.193 4.533 4.340 0.000 0.000 0.232 138 R C 2.117 178.415 176.300 -0.004 0.000 1.137 138 R CA 2.236 58.333 56.100 -0.006 0.000 1.012 138 R CB -0.889 29.409 30.300 -0.004 0.000 0.859 138 R HN 2.379 nan 8.270 nan 0.000 0.474 139 G N -0.488 108.311 108.800 -0.002 0.000 2.142 139 G HA2 -0.269 3.691 3.960 0.000 0.000 0.225 139 G HA3 -0.269 3.691 3.960 0.000 0.000 0.225 139 G C -0.350 174.550 174.900 0.000 0.000 1.015 139 G CA 0.279 45.378 45.100 -0.001 0.000 0.716 139 G HN 0.487 nan 8.290 nan 0.000 0.508 140 Q N 0.356 120.157 119.800 0.001 0.000 2.928 140 Q HA 0.367 4.707 4.340 0.000 0.000 0.353 140 Q C -1.170 174.833 176.000 0.004 0.000 0.870 140 Q CA -0.473 55.331 55.803 0.002 0.000 0.963 140 Q CB 1.164 29.903 28.738 0.001 0.000 1.419 140 Q HN 0.345 nan 8.270 nan 0.000 0.396 141 D N 0.850 121.253 120.400 0.005 0.000 2.819 141 D HA 0.151 4.791 4.640 0.000 0.000 0.232 141 D C -0.343 175.961 176.300 0.007 0.000 1.160 141 D CA -0.279 53.725 54.000 0.007 0.000 0.858 141 D CB 2.067 42.872 40.800 0.009 0.000 1.610 141 D HN 0.283 nan 8.370 nan 0.000 0.481 142 S N 1.319 117.024 115.700 0.008 0.000 2.552 142 S HA -0.013 4.457 4.470 0.000 0.000 0.289 142 S C 1.190 175.795 174.600 0.008 0.000 1.304 142 S CA -0.326 57.879 58.200 0.007 0.000 1.063 142 S CB 1.213 64.418 63.200 0.008 0.000 0.848 142 S HN 0.334 nan 8.310 nan 0.000 0.499 143 E N 2.088 122.292 120.200 0.007 0.000 2.284 143 E HA -0.198 4.153 4.350 0.000 0.000 0.200 143 E C 1.415 178.020 176.600 0.008 0.000 1.008 143 E CA 1.460 57.864 56.400 0.007 0.000 0.829 143 E CB -0.141 29.562 29.700 0.006 0.000 0.744 143 E HN 0.803 nan 8.360 nan 0.000 0.491 144 E N -0.169 120.037 120.200 0.009 0.000 2.076 144 E HA -0.074 4.276 4.350 0.000 0.000 0.190 144 E C 2.242 178.850 176.600 0.014 0.000 0.979 144 E CA 0.510 56.916 56.400 0.011 0.000 0.807 144 E CB -0.251 29.456 29.700 0.011 0.000 0.761 144 E HN 0.026 nan 8.360 nan 0.000 0.454 145 V N 1.243 121.166 119.914 0.014 0.000 2.427 145 V HA -0.212 3.908 4.120 0.000 0.000 0.248 145 V C 2.046 178.150 176.094 0.017 0.000 1.051 145 V CA 1.074 63.384 62.300 0.017 0.000 1.048 145 V CB -0.400 31.433 31.823 0.017 0.000 0.666 145 V HN 0.252 nan 8.190 nan 0.000 0.456 146 I N 0.935 121.513 120.570 0.014 0.000 2.142 146 I HA -0.227 3.943 4.170 0.000 0.000 0.240 146 I C 2.778 178.904 176.117 0.015 0.000 1.078 146 I CA 2.037 63.346 61.300 0.014 0.000 1.343 146 I CB -1.723 36.284 38.000 0.010 0.000 1.046 146 I HN 0.316 nan 8.210 nan 0.000 0.405 147 A N 0.398 123.226 122.820 0.013 0.000 2.032 147 A HA -0.274 4.046 4.320 0.000 0.000 0.221 147 A C 2.458 180.052 177.584 0.017 0.000 1.165 147 A CA 2.066 54.111 52.037 0.013 0.000 0.645 147 A CB -0.601 18.406 19.000 0.012 0.000 0.807 147 A HN 0.447 nan 8.150 nan 0.000 0.453 148 K N -0.731 119.681 120.400 0.020 0.000 2.044 148 K HA -0.044 4.276 4.320 0.000 0.000 0.204 148 K C 2.310 178.927 176.600 0.029 0.000 1.049 148 K CA 0.813 57.115 56.287 0.025 0.000 0.945 148 K CB -0.165 32.351 32.500 0.027 0.000 0.724 148 K HN 0.423 nan 8.250 nan 0.000 0.440 149 R N 0.185 120.702 120.500 0.028 0.000 2.096 149 R HA -0.148 4.192 4.340 0.000 0.000 0.235 149 R C 2.313 178.632 176.300 0.031 0.000 1.127 149 R CA 1.627 57.746 56.100 0.031 0.000 0.968 149 R CB -0.309 30.007 30.300 0.027 0.000 0.861 149 R HN 0.239 nan 8.270 nan 0.000 0.440 150 M N 0.689 120.303 119.600 0.025 0.000 2.159 150 M HA -0.049 4.431 4.480 0.000 0.000 0.263 150 M C 2.040 178.355 176.300 0.025 0.000 1.063 150 M CA 1.680 56.993 55.300 0.022 0.000 1.110 150 M CB -0.172 32.437 32.600 0.015 0.000 1.374 150 M HN 0.101 nan 8.290 nan 0.000 0.411 151 A N -0.608 122.227 122.820 0.025 0.000 1.897 151 A HA -0.197 4.123 4.320 0.000 0.000 0.215 151 A C 2.175 179.781 177.584 0.037 0.000 1.181 151 A CA 1.721 53.773 52.037 0.025 0.000 0.620 151 A CB -0.918 18.096 19.000 0.023 0.000 0.821 151 A HN 0.716 nan 8.150 nan 0.000 0.443 152 Q N -0.506 119.324 119.800 0.049 0.000 2.170 152 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 152 Q C 2.097 178.148 176.000 0.085 0.000 0.976 152 Q CA 1.373 57.219 55.803 0.072 0.000 0.858 152 Q CB -0.289 28.492 28.738 0.072 0.000 0.907 152 Q HN 0.617 nan 8.270 nan 0.000 0.433 153 A N -0.163 122.696 122.820 0.066 0.000 1.872 153 A HA -0.104 4.216 4.320 0.000 0.000 0.214 153 A C 2.168 179.794 177.584 0.071 0.000 1.187 153 A CA 1.364 53.445 52.037 0.073 0.000 0.614 153 A CB -0.673 18.357 19.000 0.051 0.000 0.826 153 A HN 0.283 nan 8.150 nan 0.000 0.442 154 V N 0.208 120.146 119.914 0.040 0.000 2.392 154 V HA -0.274 3.846 4.120 0.000 0.000 0.249 154 V C 3.009 179.093 176.094 -0.015 0.000 1.059 154 V CA 1.899 64.208 62.300 0.015 0.000 1.051 154 V CB -1.473 30.348 31.823 -0.002 0.000 0.658 154 V HN 0.614 nan 8.190 nan 0.000 0.455 155 A N 0.223 123.038 122.820 -0.009 0.000 1.851 155 A HA -0.300 4.020 4.320 0.000 0.000 0.216 155 A C 2.220 179.743 177.584 -0.102 0.000 1.195 155 A CA 2.228 54.227 52.037 -0.063 0.000 0.622 155 A CB -0.678 18.337 19.000 0.026 0.000 0.831 155 A HN 0.536 nan 8.150 nan 0.000 0.444 156 E N -0.122 120.125 120.200 0.079 0.000 2.086 156 E HA -0.219 4.131 4.350 0.000 0.000 0.200 156 E C 1.970 178.720 176.600 0.250 0.000 1.012 156 E CA 2.081 58.623 56.400 0.236 0.000 0.812 156 E CB -0.383 29.507 29.700 0.317 0.000 0.743 156 E HN 0.626 nan 8.360 nan 0.000 0.453 157 M N -0.189 119.537 119.600 0.210 0.000 2.446 157 M HA -0.104 4.377 4.480 0.000 0.000 0.263 157 M C 2.053 178.354 176.300 0.001 0.000 1.066 157 M CA 0.964 56.392 55.300 0.215 0.000 1.087 157 M CB 0.011 32.716 32.600 0.174 0.000 1.406 157 M HN 0.008 nan 8.290 nan 0.000 0.459 158 S N -0.680 114.898 115.700 -0.202 0.000 2.419 158 S HA -0.115 4.355 4.470 0.000 0.000 0.233 158 S C 1.346 175.629 174.600 -0.528 0.000 1.016 158 S CA 0.876 58.849 58.200 -0.378 0.000 0.974 158 S CB -0.469 62.355 63.200 -0.626 0.000 0.786 158 S HN 0.533 nan 8.310 nan 0.000 0.492 159 H N 0.231 119.130 119.070 -0.284 0.000 2.533 159 H HA 0.082 4.638 4.556 0.000 0.000 0.271 159 H C 1.695 176.816 175.328 -0.345 0.000 1.000 159 H CA 0.454 56.339 56.048 -0.271 0.000 1.149 159 H CB -0.482 29.213 29.762 -0.112 0.000 1.375 159 H HN 0.716 nan 8.280 nan 0.000 0.582 160 Y N 1.183 121.126 120.300 -0.595 0.000 2.139 160 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 160 Y C 2.447 178.211 175.900 -0.226 0.000 1.179 160 Y CA 1.121 58.657 58.100 -0.941 0.000 1.161 160 Y CB -0.782 37.207 38.460 -0.786 0.000 0.970 160 Y HN 0.060 nan 8.280 nan 0.000 0.511 161 A N 0.663 122.736 122.820 -1.246 0.000 2.131 161 A HA -0.179 4.141 4.320 0.000 0.000 0.220 161 A C 1.958 179.396 177.584 -0.245 0.000 1.158 161 A CA 1.570 53.170 52.037 -0.728 0.000 0.665 161 A CB -0.801 17.696 19.000 -0.837 0.000 0.795 161 A HN 0.732 nan 8.150 nan 0.000 0.460 162 E N -1.652 118.465 120.200 -0.139 0.000 2.358 162 E HA -0.026 4.324 4.350 0.000 0.000 0.195 162 E C -0.360 176.153 176.600 -0.146 0.000 1.010 162 E CA 0.107 56.435 56.400 -0.119 0.000 0.856 162 E CB -0.035 29.587 29.700 -0.129 0.000 0.795 162 E HN 0.765 nan 8.360 nan 0.000 0.504 163 Y N 0.673 120.960 120.300 -0.021 0.000 2.334 163 Y HA 0.030 4.580 4.550 0.000 0.000 0.325 163 Y C 1.422 177.348 175.900 0.043 0.000 1.308 163 Y CA -0.483 57.664 58.100 0.079 0.000 1.389 163 Y CB 0.575 39.164 38.460 0.214 0.000 1.328 163 Y HN -0.164 nan 8.280 nan 0.000 0.532 164 D N -0.331 120.196 120.400 0.212 0.000 2.149 164 D HA -0.073 4.568 4.640 0.000 0.000 0.206 164 D C -0.554 175.631 176.300 -0.191 0.000 0.967 164 D CA 1.514 55.497 54.000 -0.029 0.000 0.848 164 D CB 0.085 40.859 40.800 -0.042 0.000 0.998 164 D HN 0.373 nan 8.370 nan 0.000 0.474 165 Y N -0.398 120.038 120.300 0.226 0.000 2.485 165 Y HA 0.481 5.031 4.550 0.000 0.000 0.345 165 Y C -0.385 175.645 175.900 0.216 0.000 0.998 165 Y CA -1.173 57.040 58.100 0.188 0.000 1.059 165 Y CB 1.940 40.498 38.460 0.163 0.000 1.234 165 Y HN -0.256 nan 8.280 nan 0.000 0.461 166 L N 4.063 125.479 121.223 0.321 0.000 2.376 166 L HA 0.648 4.988 4.340 0.000 0.000 0.275 166 L C -1.527 175.450 176.870 0.178 0.000 0.987 166 L CA -0.494 54.501 54.840 0.259 0.000 0.828 166 L CB 0.899 43.088 42.059 0.216 0.000 1.249 166 L HN 0.573 nan 8.230 nan 0.000 0.409 167 I N 5.494 126.143 120.570 0.131 0.000 2.404 167 I HA 0.394 4.564 4.170 0.000 0.000 0.293 167 I C -0.699 175.435 176.117 0.028 0.000 0.992 167 I CA -0.953 60.382 61.300 0.059 0.000 1.149 167 I CB 2.069 40.078 38.000 0.014 0.000 1.315 167 I HN 0.247 nan 8.210 nan 0.000 0.446 168 V N 6.144 126.066 119.914 0.013 0.000 2.318 168 V HA 0.155 4.275 4.120 0.000 0.000 0.271 168 V C 0.504 176.588 176.094 -0.016 0.000 1.030 168 V CA -0.614 61.685 62.300 -0.001 0.000 0.844 168 V CB 0.995 32.816 31.823 -0.002 0.000 1.015 168 V HN 0.630 nan 8.190 nan 0.000 0.460 169 N N 4.252 122.939 118.700 -0.022 0.000 2.819 169 N HA -0.011 4.729 4.740 0.000 0.000 0.284 169 N C 0.674 176.186 175.510 0.003 0.000 1.196 169 N CA 0.236 53.272 53.050 -0.022 0.000 1.114 169 N CB 0.442 38.918 38.487 -0.019 0.000 1.437 169 N HN 0.712 nan 8.380 nan 0.000 0.518 170 D N 0.724 121.125 120.400 0.002 0.000 2.165 170 D HA -0.090 4.550 4.640 0.000 0.000 0.213 170 D C -0.355 175.964 176.300 0.031 0.000 0.983 170 D CA 0.856 54.864 54.000 0.012 0.000 0.881 170 D CB 0.198 41.001 40.800 0.005 0.000 1.028 170 D HN 0.467 nan 8.370 nan 0.000 0.457 171 D N -0.487 119.930 120.400 0.028 0.000 2.233 171 D HA -0.023 4.617 4.640 0.000 0.000 0.240 171 D C 0.977 177.322 176.300 0.076 0.000 1.074 171 D CA -0.573 53.461 54.000 0.057 0.000 0.838 171 D CB 0.994 41.816 40.800 0.036 0.000 1.124 171 D HN -0.038 nan 8.370 nan 0.000 0.475 172 F N 4.073 124.008 119.950 -0.025 0.000 2.043 172 F HA -0.282 4.245 4.527 0.000 0.000 0.297 172 F C 1.813 177.594 175.800 -0.033 0.000 1.118 172 F CA 1.829 59.811 58.000 -0.031 0.000 1.202 172 F CB 0.040 39.020 39.000 -0.033 0.000 0.965 172 F HN 0.446 nan 8.300 nan 0.000 0.482 173 D N -0.438 120.024 120.400 0.104 0.000 2.127 173 D HA -0.208 4.432 4.640 0.000 0.000 0.190 173 D C 2.193 178.425 176.300 -0.113 0.000 1.000 173 D CA 2.514 56.504 54.000 -0.016 0.000 0.839 173 D CB -0.602 40.231 40.800 0.054 0.000 0.955 173 D HN 0.323 nan 8.370 nan 0.000 0.446 174 T N 1.104 115.619 114.554 -0.065 0.000 2.653 174 T HA -0.218 4.133 4.350 0.000 0.000 0.268 174 T C 1.981 176.610 174.700 -0.119 0.000 1.035 174 T CA 1.973 64.031 62.100 -0.069 0.000 1.154 174 T CB -0.409 68.437 68.868 -0.037 0.000 0.862 174 T HN 0.256 nan 8.240 nan 0.000 0.441 175 A N 1.146 123.866 122.820 -0.167 0.000 1.908 175 A HA -0.032 4.288 4.320 0.000 0.000 0.218 175 A C 2.246 179.659 177.584 -0.284 0.000 1.181 175 A CA 1.505 53.416 52.037 -0.211 0.000 0.627 175 A CB -0.801 18.055 19.000 -0.241 0.000 0.818 175 A HN 0.438 nan 8.150 nan 0.000 0.445 176 L N -0.351 120.619 121.223 -0.422 0.000 2.275 176 L HA -0.061 4.280 4.340 0.000 0.000 0.215 176 L C 2.207 178.943 176.870 -0.225 0.000 1.119 176 L CA 2.573 57.179 54.840 -0.391 0.000 0.790 176 L CB -0.756 41.017 42.059 -0.476 0.000 0.919 176 L HN 0.340 nan 8.230 nan 0.000 0.443 177 T N -0.978 113.473 114.554 -0.171 0.000 2.851 177 T HA -0.088 4.262 4.350 0.000 0.000 0.262 177 T C 1.468 176.108 174.700 -0.101 0.000 1.043 177 T CA 1.137 63.169 62.100 -0.113 0.000 1.140 177 T CB -0.226 68.595 68.868 -0.078 0.000 0.872 177 T HN 0.362 nan 8.240 nan 0.000 0.446 178 D N 1.177 121.517 120.400 -0.100 0.000 2.104 178 D HA -0.074 4.566 4.640 0.000 0.000 0.194 178 D C 2.096 178.335 176.300 -0.101 0.000 0.994 178 D CA 0.794 54.748 54.000 -0.076 0.000 0.830 178 D CB -0.338 40.427 40.800 -0.058 0.000 0.959 178 D HN 0.132 nan 8.370 nan 0.000 0.452 179 L N 1.656 122.803 121.223 -0.128 0.000 1.970 179 L HA -0.195 4.145 4.340 0.000 0.000 0.212 179 L C 2.153 178.934 176.870 -0.148 0.000 1.071 179 L CA 1.875 56.632 54.840 -0.139 0.000 0.751 179 L CB -0.544 41.420 42.059 -0.158 0.000 0.889 179 L HN -0.108 nan 8.230 nan 0.000 0.432 180 K N -1.469 118.844 120.400 -0.144 0.000 2.127 180 K HA -0.207 4.113 4.320 0.000 0.000 0.208 180 K C 1.891 178.431 176.600 -0.099 0.000 1.047 180 K CA 2.016 58.229 56.287 -0.124 0.000 0.927 180 K CB -0.473 31.962 32.500 -0.108 0.000 0.716 180 K HN 0.445 nan 8.250 nan 0.000 0.450 181 T N 1.632 116.132 114.554 -0.090 0.000 2.708 181 T HA -0.115 4.235 4.350 0.000 0.000 0.266 181 T C 1.909 176.556 174.700 -0.088 0.000 1.037 181 T CA 1.255 63.315 62.100 -0.066 0.000 1.146 181 T CB -0.218 68.622 68.868 -0.047 0.000 0.865 181 T HN 0.146 nan 8.240 nan 0.000 0.435 182 I N 0.934 121.408 120.570 -0.160 0.000 2.151 182 I HA -0.199 3.971 4.170 0.000 0.000 0.243 182 I C 2.250 178.251 176.117 -0.194 0.000 1.080 182 I CA 1.043 62.172 61.300 -0.284 0.000 1.339 182 I CB -0.464 37.211 38.000 -0.541 0.000 1.039 182 I HN 0.198 nan 8.210 nan 0.000 0.409 183 I N 0.587 121.038 120.570 -0.198 0.000 2.099 183 I HA -0.320 3.850 4.170 0.000 0.000 0.239 183 I C 2.677 178.788 176.117 -0.010 0.000 1.066 183 I CA 1.658 62.877 61.300 -0.135 0.000 1.324 183 I CB -1.419 36.509 38.000 -0.120 0.000 1.037 183 I HN 0.308 nan 8.210 nan 0.000 0.401 184 R N 0.867 121.355 120.500 -0.021 0.000 2.103 184 R HA -0.203 4.137 4.340 0.000 0.000 0.242 184 R C 2.350 178.669 176.300 0.031 0.000 1.142 184 R CA 1.969 58.075 56.100 0.010 0.000 0.960 184 R CB -0.204 30.095 30.300 -0.002 0.000 0.858 184 R HN 0.372 nan 8.270 nan 0.000 0.439 185 A N 1.106 123.940 122.820 0.024 0.000 1.877 185 A HA -0.175 4.145 4.320 0.000 0.000 0.216 185 A C 1.969 179.597 177.584 0.074 0.000 1.186 185 A CA 1.568 53.634 52.037 0.049 0.000 0.620 185 A CB -0.497 18.535 19.000 0.054 0.000 0.822 185 A HN 0.384 nan 8.150 nan 0.000 0.443 186 E N -0.092 120.163 120.200 0.092 0.000 2.085 186 E HA -0.190 4.160 4.350 0.000 0.000 0.194 186 E C 2.068 178.724 176.600 0.093 0.000 0.994 186 E CA 1.082 57.554 56.400 0.121 0.000 0.801 186 E CB -0.333 29.486 29.700 0.199 0.000 0.743 186 E HN 0.589 nan 8.360 nan 0.000 0.453 187 R N 0.143 120.696 120.500 0.089 0.000 2.285 187 R HA 0.019 4.359 4.340 0.000 0.000 0.213 187 R C 1.925 178.265 176.300 0.067 0.000 1.068 187 R CA 0.300 56.444 56.100 0.074 0.000 1.004 187 R CB -0.043 30.300 30.300 0.072 0.000 0.873 187 R HN 0.133 nan 8.270 nan 0.000 0.467 188 L N 0.350 121.613 121.223 0.067 0.000 2.607 188 L HA 0.112 4.452 4.340 0.000 0.000 0.228 188 L C 0.487 177.393 176.870 0.059 0.000 1.123 188 L CA -0.216 54.663 54.840 0.066 0.000 0.890 188 L CB 0.070 42.163 42.059 0.057 0.000 1.103 188 L HN -0.025 nan 8.230 nan 0.000 0.468 189 R N 0.129 120.662 120.500 0.055 0.000 2.679 189 R HA -0.043 4.297 4.340 0.000 0.000 0.268 189 R C 1.100 177.423 176.300 0.039 0.000 1.044 189 R CA -0.043 56.083 56.100 0.044 0.000 1.105 189 R CB 0.532 30.853 30.300 0.035 0.000 0.989 189 R HN 0.004 nan 8.270 nan 0.000 0.447 190 M N 2.313 121.932 119.600 0.031 0.000 2.080 190 M HA -0.240 4.240 4.480 0.000 0.000 0.260 190 M C 1.973 178.289 176.300 0.025 0.000 1.068 190 M CA 2.284 57.602 55.300 0.030 0.000 1.109 190 M CB -0.457 32.156 32.600 0.022 0.000 1.342 190 M HN 0.739 nan 8.290 nan 0.000 0.405 191 S N 0.069 115.776 115.700 0.011 0.000 2.359 191 S HA -0.193 4.277 4.470 0.000 0.000 0.224 191 S C 2.097 176.699 174.600 0.005 0.000 1.035 191 S CA 1.195 59.395 58.200 0.000 0.000 1.018 191 S CB -0.773 62.414 63.200 -0.022 0.000 0.876 191 S HN 0.518 nan 8.310 nan 0.000 0.448 192 R N 0.969 121.474 120.500 0.009 0.000 2.062 192 R HA 0.051 4.391 4.340 0.000 0.000 0.231 192 R C 2.682 178.996 176.300 0.024 0.000 1.136 192 R CA 1.362 57.470 56.100 0.012 0.000 0.948 192 R CB -0.857 29.456 30.300 0.022 0.000 0.845 192 R HN 0.496 nan 8.270 nan 0.000 0.430 193 Q N 0.891 120.728 119.800 0.061 0.000 2.124 193 Q HA -0.135 4.206 4.340 0.000 0.000 0.202 193 Q C 1.991 178.072 176.000 0.134 0.000 0.977 193 Q CA 1.170 57.053 55.803 0.133 0.000 0.850 193 Q CB -0.253 28.579 28.738 0.157 0.000 0.901 193 Q HN 0.313 nan 8.270 nan 0.000 0.429 194 K N 0.437 120.882 120.400 0.075 0.000 2.097 194 K HA -0.236 4.084 4.320 0.000 0.000 0.206 194 K C 2.029 178.653 176.600 0.039 0.000 1.049 194 K CA 1.460 57.783 56.287 0.059 0.000 0.933 194 K CB 0.192 32.712 32.500 0.033 0.000 0.717 194 K HN 0.017 nan 8.250 nan 0.000 0.442 195 Q N 0.961 120.769 119.800 0.013 0.000 1.969 195 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 195 Q C 2.065 178.038 176.000 -0.046 0.000 0.978 195 Q CA 1.652 57.448 55.803 -0.012 0.000 0.830 195 Q CB -0.232 28.494 28.738 -0.019 0.000 0.896 195 Q HN 0.194 nan 8.270 nan 0.000 0.431 196 R N -1.077 119.364 120.500 -0.098 0.000 2.119 196 R HA -0.177 4.163 4.340 0.000 0.000 0.246 196 R C 0.634 176.738 176.300 -0.327 0.000 1.146 196 R CA 1.885 57.839 56.100 -0.244 0.000 0.962 196 R CB -0.226 29.856 30.300 -0.364 0.000 0.863 196 R HN 0.467 nan 8.270 nan 0.000 0.442 197 H N -0.336 118.733 119.070 -0.002 0.000 2.577 197 H HA 0.065 4.621 4.556 0.000 0.000 0.306 197 H C 0.629 175.956 175.328 -0.003 0.000 1.109 197 H CA -0.245 55.802 56.048 -0.002 0.000 1.063 197 H CB 0.369 30.132 29.762 0.000 0.000 1.535 197 H HN 0.268 nan 8.280 nan 0.000 0.532 198 D N 1.389 121.822 120.400 0.055 0.000 2.087 198 D HA -0.218 4.422 4.640 0.000 0.000 0.192 198 D C 2.291 178.615 176.300 0.041 0.000 0.993 198 D CA 1.438 55.461 54.000 0.039 0.000 0.828 198 D CB 0.238 41.044 40.800 0.011 0.000 0.968 198 D HN 0.454 nan 8.370 nan 0.000 0.448 199 A N 1.046 123.885 122.820 0.032 0.000 1.873 199 A HA -0.209 4.111 4.320 0.000 0.000 0.218 199 A C 2.362 179.969 177.584 0.039 0.000 1.193 199 A CA 2.089 54.142 52.037 0.028 0.000 0.629 199 A CB -1.112 17.901 19.000 0.020 0.000 0.826 199 A HN 0.426 nan 8.150 nan 0.000 0.447 200 L N 0.136 121.398 121.223 0.065 0.000 1.989 200 L HA -0.167 4.173 4.340 0.000 0.000 0.211 200 L C 2.273 179.163 176.870 0.034 0.000 1.071 200 L CA 2.083 56.956 54.840 0.056 0.000 0.749 200 L CB -0.610 41.499 42.059 0.083 0.000 0.890 200 L HN 0.465 nan 8.230 nan 0.000 0.431 201 I N -0.803 119.794 120.570 0.045 0.000 2.208 201 I HA -0.327 3.843 4.170 0.000 0.000 0.245 201 I C 2.416 178.544 176.117 0.018 0.000 1.097 201 I CA 1.359 62.674 61.300 0.026 0.000 1.363 201 I CB -0.589 37.432 38.000 0.034 0.000 1.051 201 I HN 0.308 nan 8.210 nan 0.000 0.413 202 S N 0.729 116.442 115.700 0.021 0.000 2.365 202 S HA -0.218 4.252 4.470 0.000 0.000 0.221 202 S C 2.054 176.661 174.600 0.010 0.000 1.037 202 S CA 1.319 59.528 58.200 0.014 0.000 1.060 202 S CB -0.273 62.935 63.200 0.014 0.000 0.974 202 S HN 0.293 nan 8.310 nan 0.000 0.427 203 K N 1.154 121.561 120.400 0.012 0.000 2.044 203 K HA -0.039 4.282 4.320 0.000 0.000 0.210 203 K C 2.062 178.665 176.600 0.005 0.000 1.049 203 K CA 1.196 57.487 56.287 0.008 0.000 0.927 203 K CB -0.903 31.603 32.500 0.009 0.000 0.713 203 K HN 0.368 nan 8.250 nan 0.000 0.443 204 L N 0.427 121.653 121.223 0.004 0.000 2.079 204 L HA -0.189 4.151 4.340 0.000 0.000 0.210 204 L C 2.357 179.227 176.870 0.000 0.000 1.081 204 L CA 1.056 55.896 54.840 -0.000 0.000 0.752 204 L CB -0.325 41.731 42.059 -0.005 0.000 0.896 204 L HN 0.142 nan 8.230 nan 0.000 0.433 205 L N -0.955 120.270 121.223 0.002 0.000 2.270 205 L HA 0.085 4.425 4.340 0.000 0.000 0.210 205 L C 1.700 178.572 176.870 0.002 0.000 1.104 205 L CA -0.199 54.642 54.840 0.002 0.000 0.804 205 L CB -0.471 41.590 42.059 0.004 0.000 0.937 205 L HN 0.145 nan 8.230 nan 0.000 0.450 206 A N 0.000 122.822 122.820 0.003 0.000 2.254 206 A HA 0.000 4.320 4.320 0.000 0.000 0.244 206 A CA 0.000 52.039 52.037 0.003 0.000 0.836 206 A CB 0.000 19.002 19.000 0.003 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486