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 3alp_1_B DATA FIRST_RESID 33 DATA SEQUENCE VQVNDSMYGF IGTDVVLHcS FANPLPSVKI TQVTWQKSTN GSKQNVAIYN DATA SEQUENCE PSMGVSVLAP YRERVEFLRP SFTDGTIRLS RLELEDEGVY IcEFATFPTG DATA SEQUENCE NRESQLNLTV MAKPTNWIEG TQAVLRAKKG QDDKVLVATc TSANGKPPSV DATA SEQUENCE VSWETRLKGE AEYQEIRNPN GTVTVISRYR LVPSREAHQQ SLAcIVNYHM DATA SEQUENCE DRFKESLTLN VQYEPEVTIE GFDGNWYLQR MDVKLTcKAD ANPPATEYHW DATA SEQUENCE TTLNGSLPKG VEAQNRTLFF KGPINYSLAG TYIcEATNPI GTRSGQVEVN DATA SEQUENCE ITEA 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.102 176.094 0.014 0.000 1.182 33 V CA 0.000 62.310 62.300 0.016 0.000 1.235 33 V CB 0.000 31.831 31.823 0.013 0.000 1.184 34 Q N 0.150 119.958 119.800 0.013 0.000 2.391 34 Q HA 0.473 4.813 4.340 0.001 0.000 0.211 34 Q C 0.877 176.886 176.000 0.015 0.000 0.908 34 Q CA 1.475 57.285 55.803 0.012 0.000 0.920 34 Q CB 0.382 29.126 28.738 0.009 0.000 1.056 34 Q HN 0.589 nan 8.270 nan 0.000 0.523 35 V N 2.042 121.967 119.914 0.019 0.000 2.539 35 V HA 0.272 4.393 4.120 0.001 0.000 0.292 35 V C -0.104 176.007 176.094 0.028 0.000 1.045 35 V CA -0.670 61.645 62.300 0.026 0.000 0.945 35 V CB 1.716 33.558 31.823 0.032 0.000 0.993 35 V HN 0.516 nan 8.190 nan 0.000 0.464 36 N N 1.826 120.544 118.700 0.030 0.000 2.230 36 N HA 0.125 4.865 4.740 0.001 0.000 0.202 36 N C -0.362 175.172 175.510 0.040 0.000 1.119 36 N CA 0.178 53.246 53.050 0.030 0.000 0.851 36 N CB 0.212 38.713 38.487 0.022 0.000 0.990 36 N HN 0.731 nan 8.380 nan 0.000 0.497 37 D N -0.448 119.980 120.400 0.046 0.000 2.788 37 D HA 0.353 4.994 4.640 0.001 0.000 0.247 37 D C -1.226 175.100 176.300 0.044 0.000 1.236 37 D CA -0.215 53.819 54.000 0.056 0.000 0.898 37 D CB 1.201 42.042 40.800 0.069 0.000 1.401 37 D HN -0.276 nan 8.370 nan 0.000 0.549 38 S N 3.347 119.074 115.700 0.045 0.000 2.594 38 S HA 0.557 5.028 4.470 0.001 0.000 0.296 38 S C -0.493 174.069 174.600 -0.063 0.000 1.124 38 S CA -0.818 57.359 58.200 -0.038 0.000 1.011 38 S CB 1.073 64.283 63.200 0.017 0.000 1.016 38 S HN 0.391 nan 8.310 nan 0.000 0.485 39 M N 3.326 122.791 119.600 -0.224 0.000 2.436 39 M HA 0.527 5.008 4.480 0.001 0.000 0.331 39 M C -1.397 174.660 176.300 -0.405 0.000 1.135 39 M CA -0.378 54.829 55.300 -0.155 0.000 0.987 39 M CB 0.922 33.459 32.600 -0.105 0.000 1.687 39 M HN 0.628 nan 8.290 nan 0.000 0.445 40 Y N -0.415 119.864 120.300 -0.035 0.000 2.477 40 Y HA 0.767 5.322 4.550 0.008 0.000 0.347 40 Y C 0.519 176.372 175.900 -0.078 0.000 0.981 40 Y CA -0.944 57.117 58.100 -0.066 0.000 1.033 40 Y CB 2.622 41.035 38.460 -0.078 0.000 1.245 40 Y HN 0.811 nan 8.280 nan 0.000 0.455 41 G N 1.564 110.375 108.800 0.019 0.000 2.718 41 G HA2 0.581 4.542 3.960 0.001 0.000 0.295 41 G HA3 0.581 4.542 3.960 0.001 0.000 0.295 41 G C -1.988 172.878 174.900 -0.057 0.000 1.421 41 G CA -0.798 44.308 45.100 0.010 0.000 0.902 41 G HN 0.352 nan 8.290 nan 0.000 0.501 42 F N 0.816 120.819 119.950 0.089 0.000 2.389 42 F HA 0.395 4.920 4.527 -0.004 0.000 0.337 42 F C 1.575 177.401 175.800 0.043 0.000 1.112 42 F CA -0.390 57.657 58.000 0.078 0.000 1.192 42 F CB 0.982 40.029 39.000 0.078 0.000 1.185 42 F HN 0.195 nan 8.300 nan 0.000 0.552 43 I N 2.820 123.520 120.570 0.216 0.000 2.989 43 I HA -0.119 4.051 4.170 0.001 0.000 0.311 43 I C 1.309 177.495 176.117 0.116 0.000 1.221 43 I CA 1.556 62.932 61.300 0.126 0.000 1.449 43 I CB -0.543 37.518 38.000 0.101 0.000 1.325 43 I HN 0.965 nan 8.210 nan 0.000 0.557 44 G N 3.644 112.486 108.800 0.070 0.000 2.258 44 G HA2 -0.263 3.698 3.960 0.001 0.000 0.233 44 G HA3 -0.263 3.698 3.960 0.001 0.000 0.233 44 G C 0.347 175.274 174.900 0.046 0.000 1.006 44 G CA 0.248 45.377 45.100 0.048 0.000 0.620 44 G HN 0.847 nan 8.290 nan 0.000 0.511 45 T N -0.868 113.729 114.554 0.071 0.000 2.849 45 T HA 0.624 4.975 4.350 0.001 0.000 0.276 45 T C -0.596 174.119 174.700 0.024 0.000 0.971 45 T CA 0.046 62.182 62.100 0.061 0.000 0.949 45 T CB 2.085 71.023 68.868 0.117 0.000 1.093 45 T HN 0.054 nan 8.240 nan 0.000 0.545 46 D N 0.424 120.829 120.400 0.008 0.000 2.198 46 D HA 0.564 5.205 4.640 0.001 0.000 0.247 46 D C -0.280 175.993 176.300 -0.045 0.000 1.010 46 D CA -0.399 53.582 54.000 -0.033 0.000 0.880 46 D CB 1.797 42.573 40.800 -0.040 0.000 1.209 46 D HN 0.720 nan 8.370 nan 0.000 0.451 47 V N -1.628 118.226 119.914 -0.101 0.000 2.876 47 V HA 0.649 4.770 4.120 0.001 0.000 0.312 47 V C -0.583 175.391 176.094 -0.199 0.000 1.085 47 V CA -0.929 61.298 62.300 -0.121 0.000 0.945 47 V CB 1.852 33.600 31.823 -0.125 0.000 1.017 47 V HN 0.226 nan 8.190 nan 0.000 0.428 48 V N 5.143 124.939 119.914 -0.196 0.000 2.350 48 V HA 0.401 4.522 4.120 0.001 0.000 0.276 48 V C 0.130 176.004 176.094 -0.367 0.000 1.028 48 V CA -0.388 61.729 62.300 -0.306 0.000 0.860 48 V CB 1.033 32.673 31.823 -0.306 0.000 0.990 48 V HN 0.764 nan 8.190 nan 0.000 0.453 49 L N 5.645 126.612 121.223 -0.428 0.000 2.261 49 L HA 0.462 4.802 4.340 0.001 0.000 0.289 49 L C -0.021 176.765 176.870 -0.141 0.000 1.059 49 L CA -0.347 54.286 54.840 -0.346 0.000 0.816 49 L CB 0.235 41.865 42.059 -0.715 0.000 1.191 49 L HN 0.664 nan 8.230 nan 0.000 0.431 50 H N 1.725 120.881 119.070 0.145 0.000 2.481 50 H HA 0.419 4.976 4.556 0.000 0.000 0.339 50 H C -0.513 175.018 175.328 0.338 0.000 1.131 50 H CA -0.002 56.178 56.048 0.218 0.000 1.301 50 H CB 1.773 31.616 29.762 0.134 0.000 1.476 50 H HN 0.547 nan 8.280 nan 0.000 0.529 51 c N 2.783 121.667 118.600 0.472 0.000 2.832 51 c HA 0.525 5.095 4.570 0.001 0.000 0.383 51 c C -1.321 173.002 174.090 0.387 0.000 1.046 51 c CA -0.365 56.181 56.329 0.362 0.000 1.242 51 c CB -0.259 42.395 42.510 0.240 0.000 1.693 51 c HN 0.862 nan 8.230 nan 0.000 0.497 52 S N 3.867 119.729 115.700 0.269 0.000 2.549 52 S HA 0.673 5.144 4.470 0.001 0.000 0.280 52 S C -1.124 173.444 174.600 -0.052 0.000 1.109 52 S CA -0.436 57.874 58.200 0.184 0.000 0.905 52 S CB 1.567 64.839 63.200 0.120 0.000 1.081 52 S HN 0.695 nan 8.310 nan 0.000 0.477 53 F N 2.864 122.563 119.950 -0.417 0.000 2.404 53 F HA 0.596 5.124 4.527 0.001 0.000 0.358 53 F C 1.034 176.679 175.800 -0.258 0.000 1.120 53 F CA -1.045 56.599 58.000 -0.594 0.000 1.144 53 F CB 0.519 38.947 39.000 -0.953 0.000 1.133 53 F HN 0.760 nan 8.300 nan 0.000 0.495 54 A N 4.766 127.406 122.820 -0.300 0.000 1.877 54 A HA -0.128 4.192 4.320 0.001 0.000 0.216 54 A C 0.668 178.293 177.584 0.068 0.000 1.186 54 A CA 1.459 53.434 52.037 -0.103 0.000 0.620 54 A CB -0.527 18.360 19.000 -0.189 0.000 0.822 54 A HN 0.822 nan 8.150 nan 0.000 0.443 55 N N -0.121 118.685 118.700 0.177 0.000 2.733 55 N HA 0.318 5.058 4.740 0.001 0.000 0.271 55 N C -3.112 172.592 175.510 0.323 0.000 1.720 55 N CA -1.027 52.135 53.050 0.187 0.000 0.803 55 N CB 1.263 39.784 38.487 0.057 0.000 1.208 55 N HN 0.165 nan 8.380 nan 0.000 0.498 56 P HA 0.091 nan 4.420 nan 0.000 0.268 56 P C -0.567 176.723 177.300 -0.016 0.000 1.204 56 P CA 0.202 63.287 63.100 -0.026 0.000 0.768 56 P CB 1.067 32.696 31.700 -0.117 0.000 0.842 57 L N 4.948 126.139 121.223 -0.054 0.000 2.303 57 L HA 0.398 4.739 4.340 0.001 0.000 0.266 57 L C -1.379 175.439 176.870 -0.086 0.000 1.011 57 L CA -2.148 52.666 54.840 -0.042 0.000 0.818 57 L CB 2.037 44.091 42.059 -0.008 0.000 1.326 57 L HN 0.217 nan 8.230 nan 0.000 0.435 58 P HA -0.060 nan 4.420 nan 0.000 0.221 58 P C 1.230 178.488 177.300 -0.070 0.000 1.150 58 P CA 0.789 63.838 63.100 -0.085 0.000 0.800 58 P CB 0.302 31.966 31.700 -0.059 0.000 0.787 59 S N -0.082 115.591 115.700 -0.044 0.000 2.355 59 S HA -0.069 4.402 4.470 0.001 0.000 0.222 59 S C 1.154 175.744 174.600 -0.015 0.000 1.031 59 S CA 0.932 59.119 58.200 -0.022 0.000 0.993 59 S CB -1.443 61.748 63.200 -0.015 0.000 0.859 59 S HN 0.154 nan 8.310 nan 0.000 0.453 60 V N 0.823 120.717 119.914 -0.034 0.000 2.415 60 V HA 0.688 4.808 4.120 0.001 0.000 0.267 60 V C -0.075 175.985 176.094 -0.057 0.000 1.042 60 V CA -0.791 61.492 62.300 -0.028 0.000 1.000 60 V CB -0.406 31.399 31.823 -0.031 0.000 1.015 60 V HN 0.333 nan 8.190 nan 0.000 0.478 61 K N 5.246 125.666 120.400 0.032 0.000 2.234 61 K HA 0.682 5.003 4.320 0.001 0.000 0.277 61 K C -0.618 176.052 176.600 0.117 0.000 1.038 61 K CA -0.706 55.606 56.287 0.042 0.000 0.888 61 K CB 0.948 33.494 32.500 0.077 0.000 1.091 61 K HN 0.793 nan 8.250 nan 0.000 0.467 62 I N 3.420 124.090 120.570 0.166 0.000 2.421 62 I HA 0.058 4.229 4.170 0.001 0.000 0.291 62 I C 1.538 177.777 176.117 0.204 0.000 1.089 62 I CA 0.360 61.800 61.300 0.232 0.000 1.354 62 I CB 0.985 39.184 38.000 0.331 0.000 1.413 62 I HN 0.826 nan 8.210 nan 0.000 0.513 63 T N 4.591 119.230 114.554 0.141 0.000 2.851 63 T HA -0.041 4.310 4.350 0.001 0.000 0.262 63 T C 0.621 175.301 174.700 -0.033 0.000 1.043 63 T CA 0.911 63.046 62.100 0.058 0.000 1.140 63 T CB -0.054 68.861 68.868 0.078 0.000 0.872 63 T HN 0.652 nan 8.240 nan 0.000 0.446 64 Q N -0.242 119.544 119.800 -0.023 0.000 2.545 64 Q HA 0.436 4.776 4.340 0.001 0.000 0.273 64 Q C -2.458 173.463 176.000 -0.130 0.000 0.975 64 Q CA -0.462 55.275 55.803 -0.111 0.000 0.876 64 Q CB 1.731 30.419 28.738 -0.084 0.000 1.472 64 Q HN 0.044 nan 8.270 nan 0.000 0.389 65 V N 2.693 122.494 119.914 -0.188 0.000 2.378 65 V HA 0.562 4.683 4.120 0.001 0.000 0.288 65 V C -0.785 175.232 176.094 -0.128 0.000 1.016 65 V CA -0.319 61.790 62.300 -0.318 0.000 0.840 65 V CB 1.689 33.269 31.823 -0.405 0.000 0.994 65 V HN 0.815 nan 8.190 nan 0.000 0.431 66 T N 4.044 118.492 114.554 -0.176 0.000 2.809 66 T HA 0.417 4.767 4.350 0.001 0.000 0.284 66 T C -0.822 173.814 174.700 -0.107 0.000 0.992 66 T CA -0.319 61.756 62.100 -0.041 0.000 0.957 66 T CB 0.815 69.671 68.868 -0.020 0.000 0.942 66 T HN 0.563 nan 8.240 nan 0.000 0.439 67 W N 2.634 123.957 121.300 0.039 0.000 2.351 67 W HA 0.506 5.167 4.660 0.001 0.000 0.311 67 W C 0.555 177.069 176.519 -0.008 0.000 1.168 67 W CA -0.468 56.877 57.345 -0.000 0.000 1.200 67 W CB 0.897 30.313 29.460 -0.074 0.000 1.221 67 W HN 0.504 nan 8.180 nan 0.000 0.519 68 Q N 2.336 122.296 119.800 0.266 0.000 2.451 68 Q HA 0.433 4.774 4.340 0.001 0.000 0.281 68 Q C -0.969 175.070 176.000 0.064 0.000 1.099 68 Q CA -1.309 54.573 55.803 0.131 0.000 0.806 68 Q CB 3.050 31.825 28.738 0.061 0.000 1.419 68 Q HN 0.312 nan 8.270 nan 0.000 0.427 69 K N 0.735 121.079 120.400 -0.093 0.000 2.259 69 K HA 0.555 4.875 4.320 0.001 0.000 0.252 69 K C -1.307 175.171 176.600 -0.204 0.000 0.936 69 K CA -0.416 55.650 56.287 -0.370 0.000 0.810 69 K CB 1.634 33.834 32.500 -0.501 0.000 1.143 69 K HN 0.635 nan 8.250 nan 0.000 0.427 70 S N 1.795 117.365 115.700 -0.216 0.000 2.605 70 S HA 0.533 5.003 4.470 0.001 0.000 0.308 70 S C -0.644 173.889 174.600 -0.111 0.000 1.113 70 S CA -0.565 57.567 58.200 -0.114 0.000 1.049 70 S CB 1.298 64.459 63.200 -0.066 0.000 1.001 70 S HN 0.756 nan 8.310 nan 0.000 0.480 71 T N 2.889 117.399 114.554 -0.073 0.000 2.770 71 T HA 0.550 4.901 4.350 0.001 0.000 0.297 71 T C -0.010 174.672 174.700 -0.029 0.000 0.997 71 T CA -0.824 61.247 62.100 -0.049 0.000 0.949 71 T CB -0.043 68.803 68.868 -0.037 0.000 0.941 71 T HN 0.669 nan 8.240 nan 0.000 0.457 72 N N 1.589 120.274 118.700 -0.024 0.000 2.492 72 N HA 0.459 5.200 4.740 0.001 0.000 0.260 72 N C 1.505 177.006 175.510 -0.014 0.000 1.215 72 N CA 1.435 54.472 53.050 -0.021 0.000 0.923 72 N CB 0.754 39.232 38.487 -0.015 0.000 1.092 72 N HN 0.996 nan 8.380 nan 0.000 0.448 73 G N 0.150 108.943 108.800 -0.013 0.000 2.184 73 G HA2 -0.280 3.681 3.960 0.001 0.000 0.264 73 G HA3 -0.280 3.681 3.960 0.001 0.000 0.264 73 G C -0.319 174.576 174.900 -0.008 0.000 0.975 73 G CA 0.498 45.593 45.100 -0.008 0.000 0.642 73 G HN 0.724 nan 8.290 nan 0.000 0.536 74 S N -0.421 115.271 115.700 -0.012 0.000 2.451 74 S HA 0.745 5.216 4.470 0.001 0.000 0.301 74 S C -0.351 174.238 174.600 -0.019 0.000 1.116 74 S CA -0.798 57.395 58.200 -0.011 0.000 1.093 74 S CB 2.533 65.727 63.200 -0.010 0.000 1.017 74 S HN 0.390 nan 8.310 nan 0.000 0.482 75 K N 2.038 122.432 120.400 -0.010 0.000 2.159 75 K HA 0.390 4.711 4.320 0.001 0.000 0.266 75 K C -0.220 176.383 176.600 0.006 0.000 0.975 75 K CA -0.504 55.778 56.287 -0.009 0.000 0.865 75 K CB 1.273 33.772 32.500 -0.002 0.000 1.087 75 K HN 0.839 nan 8.250 nan 0.000 0.446 76 Q N 2.348 122.155 119.800 0.012 0.000 2.421 76 Q HA 0.342 4.683 4.340 0.001 0.000 0.280 76 Q C -1.124 174.912 176.000 0.061 0.000 1.085 76 Q CA -1.034 54.794 55.803 0.041 0.000 0.807 76 Q CB 1.465 30.238 28.738 0.057 0.000 1.405 76 Q HN 0.411 nan 8.270 nan 0.000 0.419 77 N N 1.020 119.767 118.700 0.079 0.000 2.529 77 N HA 0.157 4.898 4.740 0.001 0.000 0.278 77 N C -0.003 175.578 175.510 0.118 0.000 1.146 77 N CA -0.019 53.086 53.050 0.092 0.000 0.980 77 N CB 2.006 40.543 38.487 0.084 0.000 1.124 77 N HN 0.487 nan 8.380 nan 0.000 0.458 78 V N 0.506 120.475 119.914 0.091 0.000 2.735 78 V HA 0.359 4.480 4.120 0.001 0.000 0.234 78 V C 0.451 176.569 176.094 0.040 0.000 1.121 78 V CA 0.771 63.058 62.300 -0.021 0.000 1.160 78 V CB 0.058 31.749 31.823 -0.219 0.000 0.908 78 V HN 0.798 nan 8.190 nan 0.000 0.495 79 A N -0.255 122.638 122.820 0.121 0.000 2.572 79 A HA 0.834 5.155 4.320 0.001 0.000 0.295 79 A C -1.749 176.058 177.584 0.372 0.000 1.072 79 A CA -0.339 51.824 52.037 0.211 0.000 0.691 79 A CB 1.728 20.767 19.000 0.066 0.000 1.291 79 A HN 0.189 nan 8.150 nan 0.000 0.404 80 I N 0.644 121.452 120.570 0.396 0.000 2.647 80 I HA 0.491 4.662 4.170 0.001 0.000 0.295 80 I C -1.132 175.106 176.117 0.202 0.000 1.078 80 I CA -0.408 61.062 61.300 0.284 0.000 1.048 80 I CB 2.175 40.247 38.000 0.119 0.000 1.239 80 I HN 0.637 nan 8.210 nan 0.000 0.421 81 Y N 5.800 126.003 120.300 -0.161 0.000 2.338 81 Y HA 0.575 5.126 4.550 0.001 0.000 0.333 81 Y C -1.123 174.616 175.900 -0.268 0.000 0.968 81 Y CA -0.845 57.003 58.100 -0.421 0.000 1.123 81 Y CB 1.325 39.250 38.460 -0.892 0.000 1.165 81 Y HN 0.600 nan 8.280 nan 0.000 0.452 82 N N 7.947 126.176 118.700 -0.786 0.000 2.407 82 N HA 0.362 5.103 4.740 0.001 0.000 0.277 82 N C -2.439 172.461 175.510 -1.017 0.000 0.995 82 N CA -2.402 50.214 53.050 -0.722 0.000 0.903 82 N CB 2.598 40.877 38.487 -0.346 0.000 1.218 82 N HN 0.379 nan 8.380 nan 0.000 0.487 83 P HA -0.132 nan 4.420 nan 0.000 0.218 83 P C 0.977 178.043 177.300 -0.391 0.000 1.146 83 P CA 1.426 64.061 63.100 -0.775 0.000 0.813 83 P CB 0.367 31.686 31.700 -0.634 0.000 0.778 84 S N -3.384 112.138 115.700 -0.297 0.000 2.502 84 S HA 0.184 4.655 4.470 0.001 0.000 0.215 84 S C 1.499 176.016 174.600 -0.138 0.000 1.009 84 S CA 0.004 58.107 58.200 -0.161 0.000 0.908 84 S CB -0.480 62.654 63.200 -0.109 0.000 0.801 84 S HN 0.018 nan 8.310 nan 0.000 0.505 85 M N 0.912 120.406 119.600 -0.177 0.000 2.292 85 M HA 0.393 4.874 4.480 0.001 0.000 0.286 85 M C 1.147 177.384 176.300 -0.104 0.000 1.002 85 M CA 0.424 55.653 55.300 -0.118 0.000 1.029 85 M CB 1.189 33.728 32.600 -0.102 0.000 1.537 85 M HN 0.538 nan 8.290 nan 0.000 0.543 86 G N 0.969 109.677 108.800 -0.153 0.000 2.482 86 G HA2 -0.164 3.797 3.960 0.001 0.000 0.214 86 G HA3 -0.164 3.797 3.960 0.001 0.000 0.214 86 G C -0.947 173.939 174.900 -0.023 0.000 1.271 86 G CA -0.875 44.190 45.100 -0.058 0.000 0.944 86 G HN 0.057 nan 8.290 nan 0.000 0.568 87 V N 0.718 120.662 119.914 0.050 0.000 2.459 87 V HA 0.727 4.847 4.120 0.001 0.000 0.295 87 V C 0.467 176.623 176.094 0.103 0.000 1.029 87 V CA 0.337 62.692 62.300 0.092 0.000 0.874 87 V CB 1.425 33.325 31.823 0.128 0.000 0.985 87 V HN 1.496 nan 8.190 nan 0.000 0.438 88 S N 4.226 120.009 115.700 0.139 0.000 2.532 88 S HA 0.791 5.262 4.470 0.001 0.000 0.299 88 S C -1.172 173.539 174.600 0.184 0.000 1.105 88 S CA -0.483 57.795 58.200 0.130 0.000 1.018 88 S CB 1.705 64.958 63.200 0.089 0.000 1.021 88 S HN 0.464 nan 8.310 nan 0.000 0.483 89 V N 5.972 125.976 119.914 0.151 0.000 2.487 89 V HA 0.479 4.600 4.120 0.001 0.000 0.298 89 V C -0.196 175.978 176.094 0.134 0.000 1.028 89 V CA -0.784 61.605 62.300 0.148 0.000 0.860 89 V CB 1.454 33.353 31.823 0.127 0.000 0.991 89 V HN 0.856 nan 8.190 nan 0.000 0.427 90 L N 3.247 124.563 121.223 0.156 0.000 2.399 90 L HA 0.730 5.071 4.340 0.001 0.000 0.265 90 L C 0.856 177.829 176.870 0.172 0.000 1.089 90 L CA -0.495 54.433 54.840 0.146 0.000 0.802 90 L CB 1.102 43.248 42.059 0.146 0.000 1.180 90 L HN 0.737 nan 8.230 nan 0.000 0.454 91 A N 2.050 124.925 122.820 0.092 0.000 2.425 91 A HA 0.359 4.680 4.320 0.001 0.000 0.242 91 A C -1.606 175.964 177.584 -0.024 0.000 1.077 91 A CA -0.945 51.104 52.037 0.021 0.000 0.781 91 A CB -0.325 18.670 19.000 -0.008 0.000 1.020 91 A HN 0.675 nan 8.150 nan 0.000 0.494 92 P HA -0.004 nan 4.420 nan 0.000 0.242 92 P C -0.139 176.969 177.300 -0.321 0.000 1.197 92 P CA 0.990 63.886 63.100 -0.339 0.000 0.765 92 P CB -0.085 31.313 31.700 -0.504 0.000 0.936 93 Y N -0.718 119.584 120.300 0.003 0.000 2.471 93 Y HA 0.171 4.721 4.550 0.001 0.000 0.286 93 Y C 2.144 178.035 175.900 -0.015 0.000 1.188 93 Y CA -0.095 57.998 58.100 -0.012 0.000 1.286 93 Y CB -0.393 38.057 38.460 -0.017 0.000 1.072 93 Y HN -0.129 nan 8.280 nan 0.000 0.517 94 R N 0.250 120.800 120.500 0.085 0.000 2.120 94 R HA -0.156 4.185 4.340 0.001 0.000 0.234 94 R C 0.772 177.101 176.300 0.049 0.000 1.123 94 R CA 1.385 57.527 56.100 0.069 0.000 0.975 94 R CB 0.043 30.369 30.300 0.044 0.000 0.866 94 R HN 0.361 nan 8.270 nan 0.000 0.446 95 E N -0.913 119.306 120.200 0.032 0.000 2.498 95 E HA 0.103 4.454 4.350 0.001 0.000 0.203 95 E C 0.965 177.574 176.600 0.015 0.000 1.013 95 E CA 0.088 56.498 56.400 0.018 0.000 0.927 95 E CB 0.668 30.371 29.700 0.005 0.000 1.012 95 E HN 0.102 nan 8.360 nan 0.000 0.482 96 R N -0.756 119.764 120.500 0.033 0.000 2.469 96 R HA 0.277 4.617 4.340 0.001 0.000 0.250 96 R C -0.387 175.903 176.300 -0.016 0.000 0.909 96 R CA 0.063 56.175 56.100 0.021 0.000 1.050 96 R CB 1.487 31.818 30.300 0.052 0.000 1.256 96 R HN -0.113 nan 8.270 nan 0.000 0.550 97 V N 2.073 121.976 119.914 -0.018 0.000 2.604 97 V HA 0.326 4.447 4.120 0.001 0.000 0.305 97 V C -0.667 175.352 176.094 -0.125 0.000 1.043 97 V CA -0.747 61.471 62.300 -0.137 0.000 0.888 97 V CB 1.778 33.482 31.823 -0.198 0.000 0.995 97 V HN 0.233 nan 8.190 nan 0.000 0.429 98 E N 3.789 123.874 120.200 -0.192 0.000 2.354 98 E HA 0.456 4.807 4.350 0.001 0.000 0.283 98 E C -1.689 174.820 176.600 -0.152 0.000 0.938 98 E CA -0.783 55.559 56.400 -0.098 0.000 0.777 98 E CB 1.408 31.097 29.700 -0.018 0.000 1.222 98 E HN 0.335 nan 8.360 nan 0.000 0.423 99 F N 3.106 123.022 119.950 -0.056 0.000 2.538 99 F HA 0.092 4.621 4.527 0.002 0.000 0.371 99 F C 1.583 177.344 175.800 -0.066 0.000 1.087 99 F CA -0.119 57.846 58.000 -0.058 0.000 1.250 99 F CB 0.593 39.544 39.000 -0.081 0.000 1.110 99 F HN 0.522 nan 8.300 nan 0.000 0.570 100 L N 2.695 123.975 121.223 0.094 0.000 2.027 100 L HA -0.069 4.271 4.340 0.001 0.000 0.206 100 L C 1.220 178.122 176.870 0.053 0.000 1.074 100 L CA 1.282 56.152 54.840 0.049 0.000 0.745 100 L CB -0.271 41.802 42.059 0.023 0.000 0.898 100 L HN 0.627 nan 8.230 nan 0.000 0.433 101 R N -0.954 119.583 120.500 0.061 0.000 2.924 101 R HA 0.336 4.676 4.340 0.001 0.000 0.233 101 R C -2.991 173.270 176.300 -0.065 0.000 1.685 101 R CA -1.242 54.864 56.100 0.009 0.000 1.462 101 R CB -0.000 30.323 30.300 0.038 0.000 1.542 101 R HN -0.111 nan 8.270 nan 0.000 0.667 102 P HA 0.172 nan 4.420 nan 0.000 0.271 102 P C -0.635 176.347 177.300 -0.531 0.000 1.216 102 P CA 0.102 62.822 63.100 -0.633 0.000 0.776 102 P CB 1.524 32.502 31.700 -1.204 0.000 0.881 103 S N 1.327 116.776 115.700 -0.417 0.000 2.627 103 S HA 0.323 4.794 4.470 0.001 0.000 0.268 103 S C -0.057 174.611 174.600 0.113 0.000 1.130 103 S CA -0.552 57.611 58.200 -0.062 0.000 0.819 103 S CB -0.269 62.960 63.200 0.048 0.000 1.100 103 S HN 0.084 nan 8.310 nan 0.000 0.465 104 F N 1.822 121.881 119.950 0.181 0.000 2.641 104 F HA 0.089 4.617 4.527 0.001 0.000 0.298 104 F C 2.249 178.159 175.800 0.183 0.000 1.146 104 F CA 1.682 59.783 58.000 0.167 0.000 1.464 104 F CB 0.166 39.193 39.000 0.043 0.000 1.101 104 F HN 0.804 nan 8.300 nan 0.000 0.585 105 T N -5.917 108.854 114.554 0.362 0.000 3.080 105 T HA 0.116 4.466 4.350 0.001 0.000 0.280 105 T C -0.096 174.817 174.700 0.356 0.000 0.926 105 T CA -0.324 61.933 62.100 0.261 0.000 0.883 105 T CB 0.290 69.254 68.868 0.160 0.000 1.194 105 T HN 0.018 nan 8.240 nan 0.000 0.541 106 D N 0.349 120.981 120.400 0.387 0.000 2.696 106 D HA 0.515 5.156 4.640 0.001 0.000 0.251 106 D C -0.022 176.478 176.300 0.333 0.000 1.188 106 D CA -0.473 53.742 54.000 0.359 0.000 0.876 106 D CB 1.912 42.844 40.800 0.220 0.000 1.334 106 D HN 0.251 nan 8.370 nan 0.000 0.540 107 G N 2.238 111.295 108.800 0.427 0.000 3.969 107 G HA2 0.074 4.035 3.960 0.001 0.000 0.291 107 G HA3 0.074 4.035 3.960 0.001 0.000 0.291 107 G C 0.430 175.687 174.900 0.596 0.000 1.016 107 G CA -0.157 45.217 45.100 0.457 0.000 0.819 107 G HN 0.432 nan 8.290 nan 0.000 0.493 108 T N 2.183 116.996 114.554 0.430 0.000 2.891 108 T HA 0.245 4.596 4.350 0.001 0.000 0.296 108 T C 0.549 175.306 174.700 0.095 0.000 1.025 108 T CA 0.820 63.089 62.100 0.280 0.000 1.149 108 T CB 0.288 69.263 68.868 0.177 0.000 1.007 108 T HN 0.464 nan 8.240 nan 0.000 0.528 109 I N 0.359 120.817 120.570 -0.188 0.000 3.002 109 I HA 0.757 4.928 4.170 0.001 0.000 0.310 109 I C -0.297 175.557 176.117 -0.437 0.000 1.087 109 I CA -1.628 59.394 61.300 -0.464 0.000 1.017 109 I CB 2.303 39.756 38.000 -0.912 0.000 1.226 109 I HN 0.391 nan 8.210 nan 0.000 0.443 110 R N 4.023 124.304 120.500 -0.365 0.000 2.387 110 R HA 0.591 4.932 4.340 0.001 0.000 0.314 110 R C -1.868 174.245 176.300 -0.311 0.000 0.958 110 R CA -0.695 55.225 56.100 -0.300 0.000 0.846 110 R CB 1.674 31.863 30.300 -0.185 0.000 1.147 110 R HN 0.842 nan 8.270 nan 0.000 0.447 111 L N 3.784 124.815 121.223 -0.320 0.000 2.272 111 L HA 0.393 4.733 4.340 0.001 0.000 0.289 111 L C -0.846 175.933 176.870 -0.151 0.000 1.032 111 L CA -0.250 54.434 54.840 -0.260 0.000 0.810 111 L CB 1.810 43.658 42.059 -0.352 0.000 1.205 111 L HN 0.780 nan 8.230 nan 0.000 0.422 112 S N 3.207 118.853 115.700 -0.090 0.000 2.638 112 S HA 0.520 4.991 4.470 0.001 0.000 0.298 112 S C -0.248 174.336 174.600 -0.025 0.000 1.111 112 S CA -0.639 57.529 58.200 -0.053 0.000 1.027 112 S CB 1.687 64.862 63.200 -0.042 0.000 1.064 112 S HN 0.656 nan 8.310 nan 0.000 0.525 113 R N 0.403 120.895 120.500 -0.013 0.000 3.205 113 R HA -0.131 4.209 4.340 0.001 0.000 0.249 113 R C -0.908 175.396 176.300 0.006 0.000 0.937 113 R CA -0.006 56.093 56.100 -0.000 0.000 0.641 113 R CB -2.010 28.288 30.300 -0.003 0.000 1.114 113 R HN 0.402 nan 8.270 nan 0.000 0.451 114 L N 0.902 122.131 121.223 0.009 0.000 2.543 114 L HA 0.045 4.386 4.340 0.001 0.000 0.285 114 L C 0.720 177.605 176.870 0.025 0.000 1.236 114 L CA 1.111 55.959 54.840 0.013 0.000 0.871 114 L CB 0.372 42.439 42.059 0.014 0.000 1.121 114 L HN 0.310 nan 8.230 nan 0.000 0.501 115 E N 2.421 122.637 120.200 0.028 0.000 2.277 115 E HA 0.200 4.550 4.350 0.001 0.000 0.266 115 E C 0.418 177.038 176.600 0.032 0.000 0.901 115 E CA -0.943 55.473 56.400 0.026 0.000 0.782 115 E CB 1.572 31.280 29.700 0.013 0.000 1.228 115 E HN 0.318 nan 8.360 nan 0.000 0.424 116 L N 1.808 123.047 121.223 0.028 0.000 2.089 116 L HA -0.222 4.119 4.340 0.001 0.000 0.213 116 L C 1.488 178.377 176.870 0.032 0.000 1.079 116 L CA 1.916 56.773 54.840 0.028 0.000 0.758 116 L CB -0.807 41.265 42.059 0.022 0.000 0.891 116 L HN 0.600 nan 8.230 nan 0.000 0.433 117 E N -0.979 119.238 120.200 0.028 0.000 2.516 117 E HA -0.116 4.234 4.350 0.001 0.000 0.199 117 E C 1.494 178.133 176.600 0.066 0.000 1.069 117 E CA 0.445 56.863 56.400 0.031 0.000 0.876 117 E CB -0.277 29.429 29.700 0.009 0.000 0.843 117 E HN 0.422 nan 8.360 nan 0.000 0.530 118 D N 1.090 121.546 120.400 0.093 0.000 2.312 118 D HA -0.060 4.580 4.640 0.001 0.000 0.211 118 D C 0.197 176.617 176.300 0.201 0.000 0.964 118 D CA 0.377 54.486 54.000 0.182 0.000 0.877 118 D CB 0.007 40.898 40.800 0.153 0.000 0.924 118 D HN 0.309 nan 8.370 nan 0.000 0.515 119 E N 0.309 120.573 120.200 0.106 0.000 2.481 119 E HA 0.276 4.626 4.350 0.001 0.000 0.263 119 E C 0.663 177.303 176.600 0.067 0.000 0.992 119 E CA 0.485 56.934 56.400 0.081 0.000 0.938 119 E CB 0.673 30.393 29.700 0.034 0.000 0.933 119 E HN 0.220 nan 8.360 nan 0.000 0.453 120 G N 0.537 109.371 108.800 0.057 0.000 2.356 120 G HA2 0.053 4.014 3.960 0.001 0.000 0.288 120 G HA3 0.053 4.014 3.960 0.001 0.000 0.288 120 G C -1.401 173.478 174.900 -0.034 0.000 1.302 120 G CA -0.850 44.224 45.100 -0.044 0.000 0.887 120 G HN 0.410 nan 8.290 nan 0.000 0.521 121 V N 0.639 120.477 119.914 -0.126 0.000 2.427 121 V HA 0.598 4.718 4.120 0.001 0.000 0.286 121 V C -0.846 175.148 176.094 -0.167 0.000 1.034 121 V CA -0.391 61.881 62.300 -0.048 0.000 0.893 121 V CB 0.957 32.764 31.823 -0.026 0.000 0.982 121 V HN 0.566 nan 8.190 nan 0.000 0.452 122 Y N 4.711 125.058 120.300 0.079 0.000 2.352 122 Y HA 0.652 5.203 4.550 0.001 0.000 0.339 122 Y C 0.113 176.173 175.900 0.266 0.000 0.992 122 Y CA -0.552 57.653 58.100 0.174 0.000 1.100 122 Y CB 1.725 40.265 38.460 0.132 0.000 1.192 122 Y HN 0.449 nan 8.280 nan 0.000 0.458 123 I N 3.359 124.136 120.570 0.344 0.000 2.406 123 I HA 0.335 4.505 4.170 0.001 0.000 0.290 123 I C -0.915 175.157 176.117 -0.075 0.000 0.999 123 I CA -0.636 60.742 61.300 0.129 0.000 1.124 123 I CB 1.448 39.477 38.000 0.048 0.000 1.289 123 I HN 0.568 nan 8.210 nan 0.000 0.441 124 c N 6.265 124.607 118.600 -0.430 0.000 2.298 124 c HA 0.496 5.066 4.570 0.001 0.000 0.323 124 c C -0.179 173.678 174.090 -0.388 0.000 1.284 124 c CA -0.207 55.575 56.329 -0.912 0.000 1.577 124 c CB 0.250 41.819 42.510 -1.568 0.000 2.249 124 c HN 0.909 nan 8.230 nan 0.000 0.497 125 E N 4.866 124.873 120.200 -0.322 0.000 2.185 125 E HA 0.435 4.785 4.350 0.001 0.000 0.261 125 E C -1.505 175.027 176.600 -0.115 0.000 0.879 125 E CA -0.467 55.866 56.400 -0.112 0.000 0.756 125 E CB 0.748 30.410 29.700 -0.062 0.000 1.152 125 E HN 0.667 nan 8.360 nan 0.000 0.416 126 F N 3.044 122.994 119.950 0.000 0.000 2.413 126 F HA 0.351 4.878 4.527 0.001 0.000 0.359 126 F C 0.644 176.502 175.800 0.097 0.000 1.122 126 F CA -0.351 57.704 58.000 0.092 0.000 1.160 126 F CB 1.251 40.392 39.000 0.237 0.000 1.146 126 F HN 0.502 nan 8.300 nan 0.000 0.514 127 A N 3.377 126.303 122.820 0.177 0.000 2.347 127 A HA 0.550 4.871 4.320 0.001 0.000 0.287 127 A C 0.251 177.955 177.584 0.201 0.000 1.199 127 A CA -0.197 51.934 52.037 0.155 0.000 0.851 127 A CB -0.028 19.023 19.000 0.085 0.000 1.118 127 A HN 0.713 nan 8.150 nan 0.000 0.525 128 T N -0.240 114.438 114.554 0.208 0.000 2.930 128 T HA 0.757 5.108 4.350 0.001 0.000 0.290 128 T C -0.794 174.035 174.700 0.214 0.000 1.052 128 T CA -0.648 61.574 62.100 0.203 0.000 1.017 128 T CB 1.303 70.287 68.868 0.193 0.000 1.137 128 T HN 0.718 nan 8.240 nan 0.000 0.511 129 F N 2.453 122.433 119.950 0.050 0.000 2.578 129 F HA 0.624 5.152 4.527 0.001 0.000 0.311 129 F C -2.199 173.612 175.800 0.019 0.000 1.094 129 F CA -2.519 55.500 58.000 0.032 0.000 0.923 129 F CB 2.782 41.796 39.000 0.023 0.000 1.230 129 F HN 0.436 nan 8.300 nan 0.000 0.450 130 P HA 0.088 nan 4.420 nan 0.000 0.254 130 P C 0.373 177.357 177.300 -0.526 0.000 1.494 130 P CA 0.377 62.689 63.100 -1.312 0.000 0.961 130 P CB 0.553 31.617 31.700 -1.059 0.000 1.493 131 T N -1.376 113.045 114.554 -0.222 0.000 3.060 131 T HA 0.423 4.774 4.350 0.001 0.000 0.249 131 T C 0.887 175.565 174.700 -0.037 0.000 1.079 131 T CA 0.929 62.972 62.100 -0.096 0.000 1.013 131 T CB -0.300 68.561 68.868 -0.013 0.000 0.975 131 T HN 0.401 nan 8.240 nan 0.000 0.518 132 G N 1.540 110.327 108.800 -0.022 0.000 2.627 132 G HA2 -0.161 3.800 3.960 0.001 0.000 0.214 132 G HA3 -0.161 3.800 3.960 0.001 0.000 0.214 132 G C -1.012 173.939 174.900 0.084 0.000 1.331 132 G CA -0.744 44.372 45.100 0.026 0.000 0.891 132 G HN 0.417 nan 8.290 nan 0.000 0.539 133 N N 0.312 119.057 118.700 0.076 0.000 2.456 133 N HA 0.691 5.431 4.740 0.001 0.000 0.296 133 N C 0.144 175.706 175.510 0.086 0.000 1.102 133 N CA -0.435 52.676 53.050 0.102 0.000 0.924 133 N CB 1.700 40.233 38.487 0.076 0.000 1.186 133 N HN 0.748 nan 8.380 nan 0.000 0.492 134 R N 0.800 121.372 120.500 0.119 0.000 2.621 134 R HA 0.305 4.646 4.340 0.001 0.000 0.292 134 R C -1.053 175.291 176.300 0.072 0.000 0.969 134 R CA -0.478 55.653 56.100 0.051 0.000 0.887 134 R CB 1.485 31.766 30.300 -0.032 0.000 1.180 134 R HN 0.857 nan 8.270 nan 0.000 0.450 135 E N 1.419 121.631 120.200 0.019 0.000 2.393 135 E HA 0.501 4.851 4.350 0.001 0.000 0.273 135 E C -1.677 174.917 176.600 -0.009 0.000 0.918 135 E CA -0.898 55.508 56.400 0.009 0.000 0.773 135 E CB 2.119 31.816 29.700 -0.006 0.000 1.275 135 E HN 0.528 nan 8.360 nan 0.000 0.451 136 S N 1.264 116.953 115.700 -0.018 0.000 2.541 136 S HA 0.451 4.922 4.470 0.001 0.000 0.280 136 S C -0.775 173.840 174.600 0.025 0.000 1.112 136 S CA -0.870 57.331 58.200 0.003 0.000 0.925 136 S CB 1.735 64.945 63.200 0.016 0.000 1.067 136 S HN 0.586 nan 8.310 nan 0.000 0.479 137 Q N 1.179 121.014 119.800 0.058 0.000 2.351 137 Q HA 0.838 5.179 4.340 0.001 0.000 0.273 137 Q C -1.159 174.918 176.000 0.129 0.000 1.077 137 Q CA -1.206 54.658 55.803 0.101 0.000 0.843 137 Q CB 2.018 30.797 28.738 0.068 0.000 1.367 137 Q HN 0.757 nan 8.270 nan 0.000 0.449 138 L N -2.153 119.174 121.223 0.175 0.000 2.540 138 L HA 0.565 4.906 4.340 0.001 0.000 0.256 138 L C -1.155 175.790 176.870 0.126 0.000 1.001 138 L CA -0.877 54.044 54.840 0.135 0.000 0.843 138 L CB 1.556 43.701 42.059 0.144 0.000 1.436 138 L HN 0.448 nan 8.230 nan 0.000 0.410 139 N N 1.341 120.069 118.700 0.046 0.000 2.479 139 N HA 0.518 5.259 4.740 0.001 0.000 0.285 139 N C -1.522 173.952 175.510 -0.060 0.000 1.075 139 N CA -0.485 52.565 53.050 0.001 0.000 0.967 139 N CB 2.113 40.563 38.487 -0.061 0.000 1.137 139 N HN 0.618 nan 8.380 nan 0.000 0.472 140 L N 2.201 123.422 121.223 -0.004 0.000 2.319 140 L HA 0.358 4.699 4.340 0.001 0.000 0.281 140 L C -0.676 176.126 176.870 -0.113 0.000 1.005 140 L CA -0.270 54.530 54.840 -0.067 0.000 0.828 140 L CB 1.549 43.656 42.059 0.079 0.000 1.227 140 L HN 0.437 nan 8.230 nan 0.000 0.415 141 T N 3.612 118.009 114.554 -0.262 0.000 2.807 141 T HA 0.467 4.817 4.350 0.001 0.000 0.279 141 T C -0.381 174.272 174.700 -0.080 0.000 0.993 141 T CA -0.309 61.685 62.100 -0.177 0.000 0.970 141 T CB 2.022 70.734 68.868 -0.260 0.000 0.950 141 T HN 0.238 nan 8.240 nan 0.000 0.441 142 V N 5.095 124.995 119.914 -0.024 0.000 2.435 142 V HA 0.534 4.655 4.120 0.001 0.000 0.290 142 V C -0.034 176.047 176.094 -0.021 0.000 1.030 142 V CA -0.708 61.581 62.300 -0.018 0.000 0.881 142 V CB 1.414 33.242 31.823 0.008 0.000 0.983 142 V HN 0.839 nan 8.190 nan 0.000 0.445 143 M N 3.467 123.008 119.600 -0.098 0.000 2.644 143 M HA 0.858 5.339 4.480 0.001 0.000 0.316 143 M C -0.400 175.917 176.300 0.029 0.000 1.200 143 M CA -0.656 54.562 55.300 -0.137 0.000 0.944 143 M CB 2.313 34.598 32.600 -0.525 0.000 1.691 143 M HN 0.670 nan 8.290 nan 0.000 0.471 144 A N 1.629 124.522 122.820 0.123 0.000 2.408 144 A HA 0.579 4.900 4.320 0.001 0.000 0.295 144 A C -1.186 176.394 177.584 -0.007 0.000 1.040 144 A CA -0.886 51.235 52.037 0.139 0.000 0.707 144 A CB 1.052 20.078 19.000 0.042 0.000 1.235 144 A HN 0.821 nan 8.150 nan 0.000 0.418 145 K N 3.529 123.911 120.400 -0.030 0.000 2.368 145 K HA 0.368 4.688 4.320 0.001 0.000 0.282 145 K C -2.227 174.163 176.600 -0.351 0.000 1.035 145 K CA -1.192 54.859 56.287 -0.394 0.000 0.973 145 K CB 0.712 33.068 32.500 -0.240 0.000 0.957 145 K HN 0.544 nan 8.250 nan 0.000 0.474 146 P HA 0.073 nan 4.420 nan 0.000 0.276 146 P C -0.755 176.444 177.300 -0.168 0.000 1.261 146 P CA -0.478 62.462 63.100 -0.266 0.000 0.800 146 P CB 0.786 32.316 31.700 -0.284 0.000 1.066 147 T N 2.389 116.901 114.554 -0.070 0.000 2.758 147 T HA 0.314 4.665 4.350 0.001 0.000 0.285 147 T C -0.100 174.628 174.700 0.047 0.000 0.981 147 T CA -0.399 61.712 62.100 0.019 0.000 0.965 147 T CB -0.087 68.848 68.868 0.111 0.000 0.927 147 T HN 0.314 nan 8.240 nan 0.000 0.448 148 N N 3.056 121.687 118.700 -0.115 0.000 2.361 148 N HA 0.681 5.421 4.740 0.001 0.000 0.302 148 N C -0.965 174.423 175.510 -0.203 0.000 1.074 148 N CA -0.730 52.032 53.050 -0.480 0.000 0.850 148 N CB 2.129 39.808 38.487 -1.347 0.000 1.228 148 N HN 0.825 nan 8.380 nan 0.000 0.491 149 W N 0.841 121.902 121.300 -0.398 0.000 3.419 149 W HA 0.584 5.246 4.660 0.003 0.000 0.298 149 W C -2.029 174.491 176.519 0.001 0.000 1.260 149 W CA -0.985 56.303 57.345 -0.094 0.000 1.199 149 W CB 0.528 29.975 29.460 -0.021 0.000 1.349 149 W HN 0.347 nan 8.180 nan 0.000 0.557 150 I N 3.394 124.120 120.570 0.260 0.000 2.437 150 I HA 0.482 4.653 4.170 0.001 0.000 0.298 150 I C -0.601 175.683 176.117 0.278 0.000 0.984 150 I CA -0.821 60.576 61.300 0.163 0.000 1.214 150 I CB 1.424 39.538 38.000 0.191 0.000 1.365 150 I HN 0.674 nan 8.210 nan 0.000 0.469 151 E N 6.042 126.380 120.200 0.230 0.000 2.278 151 E HA 0.533 4.884 4.350 0.001 0.000 0.272 151 E C -0.842 175.861 176.600 0.171 0.000 0.890 151 E CA -0.985 55.556 56.400 0.235 0.000 0.770 151 E CB 1.601 31.482 29.700 0.302 0.000 1.212 151 E HN 0.645 nan 8.360 nan 0.000 0.415 152 G N 1.276 110.159 108.800 0.138 0.000 2.616 152 G HA2 0.263 4.224 3.960 0.001 0.000 0.268 152 G HA3 0.263 4.224 3.960 0.001 0.000 0.268 152 G C -0.107 174.847 174.900 0.090 0.000 1.213 152 G CA -0.240 44.924 45.100 0.107 0.000 0.926 152 G HN 0.489 nan 8.290 nan 0.000 0.523 153 T N -1.629 112.967 114.554 0.070 0.000 2.898 153 T HA 0.157 4.508 4.350 0.001 0.000 0.301 153 T C 1.040 175.771 174.700 0.052 0.000 1.049 153 T CA 0.075 62.209 62.100 0.057 0.000 1.095 153 T CB 1.184 70.077 68.868 0.042 0.000 0.976 153 T HN 0.421 nan 8.240 nan 0.000 0.539 154 Q N 1.689 121.517 119.800 0.046 0.000 2.319 154 Q HA 0.458 4.799 4.340 0.001 0.000 0.202 154 Q C 0.509 176.528 176.000 0.031 0.000 0.896 154 Q CA 0.072 55.898 55.803 0.040 0.000 0.942 154 Q CB 0.006 28.767 28.738 0.039 0.000 1.083 154 Q HN 0.800 nan 8.270 nan 0.000 0.510 155 A N -0.313 122.524 122.820 0.029 0.000 2.272 155 A HA 0.549 4.870 4.320 0.001 0.000 0.275 155 A C -0.299 177.300 177.584 0.026 0.000 1.096 155 A CA -0.304 51.747 52.037 0.023 0.000 0.822 155 A CB 0.399 19.410 19.000 0.019 0.000 1.088 155 A HN 0.265 nan 8.150 nan 0.000 0.495 156 V N -0.764 119.162 119.914 0.021 0.000 2.607 156 V HA 0.594 4.715 4.120 0.001 0.000 0.289 156 V C -0.248 175.862 176.094 0.026 0.000 1.053 156 V CA -0.538 61.776 62.300 0.023 0.000 0.996 156 V CB 0.442 32.272 31.823 0.012 0.000 0.995 156 V HN 0.598 nan 8.190 nan 0.000 0.476 157 L N 5.359 126.605 121.223 0.040 0.000 2.264 157 L HA 0.604 4.945 4.340 0.001 0.000 0.289 157 L C 0.484 177.382 176.870 0.046 0.000 1.044 157 L CA -0.284 54.583 54.840 0.046 0.000 0.807 157 L CB 1.024 43.122 42.059 0.065 0.000 1.192 157 L HN 0.660 nan 8.230 nan 0.000 0.425 158 R N 2.451 122.972 120.500 0.035 0.000 2.445 158 R HA 0.613 4.953 4.340 0.001 0.000 0.308 158 R C -0.412 175.916 176.300 0.046 0.000 0.961 158 R CA -0.721 55.399 56.100 0.033 0.000 0.862 158 R CB 1.979 32.287 30.300 0.013 0.000 1.144 158 R HN 0.697 nan 8.270 nan 0.000 0.447 159 A N 2.543 125.407 122.820 0.073 0.000 2.415 159 A HA 0.451 4.771 4.320 0.001 0.000 0.309 159 A C 0.089 177.702 177.584 0.048 0.000 1.356 159 A CA -0.387 51.690 52.037 0.066 0.000 0.998 159 A CB 0.055 19.112 19.000 0.095 0.000 1.145 159 A HN 0.725 nan 8.150 nan 0.000 0.545 160 K N 2.427 122.843 120.400 0.026 0.000 2.203 160 K HA 0.512 4.832 4.320 0.001 0.000 0.251 160 K C 0.806 177.411 176.600 0.009 0.000 0.944 160 K CA -0.374 55.922 56.287 0.016 0.000 0.829 160 K CB 0.699 33.204 32.500 0.008 0.000 1.125 160 K HN 0.708 nan 8.250 nan 0.000 0.430 161 K N 0.538 120.942 120.400 0.006 0.000 2.148 161 K HA -0.079 4.241 4.320 0.001 0.000 0.204 161 K C 1.903 178.502 176.600 -0.002 0.000 1.050 161 K CA 1.558 57.846 56.287 0.001 0.000 0.942 161 K CB -0.285 32.215 32.500 -0.000 0.000 0.724 161 K HN 0.660 nan 8.250 nan 0.000 0.446 162 G N 1.999 110.798 108.800 -0.002 0.000 2.505 162 G HA2 -0.220 3.740 3.960 0.001 0.000 0.214 162 G HA3 -0.220 3.740 3.960 0.001 0.000 0.214 162 G C 0.208 175.105 174.900 -0.005 0.000 1.237 162 G CA 0.205 45.303 45.100 -0.004 0.000 0.802 162 G HN 0.381 nan 8.290 nan 0.000 0.549 163 Q N 0.632 120.429 119.800 -0.004 0.000 2.274 163 Q HA 0.344 4.685 4.340 0.001 0.000 0.280 163 Q C -0.745 175.251 176.000 -0.007 0.000 1.047 163 Q CA 0.331 56.130 55.803 -0.006 0.000 0.907 163 Q CB 1.260 29.995 28.738 -0.005 0.000 1.171 163 Q HN 0.297 nan 8.270 nan 0.000 0.381 164 D N 1.208 121.601 120.400 -0.011 0.000 2.643 164 D HA 0.075 4.716 4.640 0.001 0.000 0.244 164 D C -0.933 175.356 176.300 -0.019 0.000 1.257 164 D CA -0.147 53.845 54.000 -0.014 0.000 0.831 164 D CB 0.376 41.168 40.800 -0.014 0.000 1.043 164 D HN 0.384 nan 8.370 nan 0.000 0.488 165 D N 0.951 121.340 120.400 -0.018 0.000 2.308 165 D HA 0.089 4.730 4.640 0.001 0.000 0.251 165 D C 0.179 176.460 176.300 -0.032 0.000 1.127 165 D CA 0.012 53.998 54.000 -0.024 0.000 0.876 165 D CB 1.101 41.889 40.800 -0.019 0.000 1.176 165 D HN 0.029 nan 8.370 nan 0.000 0.446 166 K N 1.139 121.512 120.400 -0.045 0.000 2.383 166 K HA 0.263 4.584 4.320 0.001 0.000 0.286 166 K C -0.269 176.295 176.600 -0.060 0.000 1.051 166 K CA -0.194 56.054 56.287 -0.065 0.000 0.974 166 K CB 0.958 33.403 32.500 -0.092 0.000 0.968 166 K HN 0.118 nan 8.250 nan 0.000 0.475 167 V N 4.200 124.082 119.914 -0.053 0.000 2.769 167 V HA 0.269 4.390 4.120 0.001 0.000 0.312 167 V C -0.559 175.506 176.094 -0.048 0.000 1.058 167 V CA -1.119 61.158 62.300 -0.038 0.000 0.952 167 V CB 1.781 33.594 31.823 -0.016 0.000 1.019 167 V HN 0.572 nan 8.190 nan 0.000 0.445 168 L N 4.331 125.533 121.223 -0.036 0.000 2.416 168 L HA 0.326 4.667 4.340 0.001 0.000 0.272 168 L C 0.412 177.278 176.870 -0.006 0.000 1.161 168 L CA 1.048 55.868 54.840 -0.034 0.000 0.845 168 L CB 1.335 43.384 42.059 -0.018 0.000 1.119 168 L HN 0.454 nan 8.230 nan 0.000 0.464 169 V N 3.880 123.795 119.914 0.001 0.000 3.368 169 V HA 0.624 4.745 4.120 0.001 0.000 0.255 169 V C 0.195 176.312 176.094 0.039 0.000 1.466 169 V CA 0.589 62.905 62.300 0.027 0.000 1.095 169 V CB 0.720 32.569 31.823 0.045 0.000 0.899 169 V HN 0.982 nan 8.190 nan 0.000 0.440 170 A N -0.894 121.948 122.820 0.037 0.000 2.605 170 A HA 0.728 5.049 4.320 0.001 0.000 0.294 170 A C -0.782 176.906 177.584 0.173 0.000 1.062 170 A CA -0.236 51.864 52.037 0.105 0.000 0.682 170 A CB 1.708 20.782 19.000 0.125 0.000 1.278 170 A HN -0.007 nan 8.150 nan 0.000 0.410 171 T N 0.856 115.547 114.554 0.229 0.000 2.841 171 T HA 0.520 4.870 4.350 0.001 0.000 0.285 171 T C -1.024 173.762 174.700 0.143 0.000 0.991 171 T CA -0.249 61.975 62.100 0.206 0.000 0.966 171 T CB 1.002 69.921 68.868 0.086 0.000 0.962 171 T HN 1.168 nan 8.240 nan 0.000 0.438 172 c N 3.886 122.552 118.600 0.110 0.000 2.351 172 c HA 0.823 5.393 4.570 0.001 0.000 0.326 172 c C -0.068 173.806 174.090 -0.360 0.000 1.272 172 c CA -0.042 56.156 56.329 -0.218 0.000 1.650 172 c CB -0.207 42.023 42.510 -0.467 0.000 2.257 172 c HN 0.927 nan 8.230 nan 0.000 0.505 173 T N 3.778 117.925 114.554 -0.678 0.000 2.848 173 T HA 0.464 4.814 4.350 0.001 0.000 0.285 173 T C -0.691 173.551 174.700 -0.762 0.000 0.995 173 T CA -0.214 61.407 62.100 -0.798 0.000 0.970 173 T CB 1.533 69.573 68.868 -1.381 0.000 0.976 173 T HN 0.657 nan 8.240 nan 0.000 0.441 174 S N 2.099 117.528 115.700 -0.451 0.000 2.622 174 S HA 0.677 5.148 4.470 0.001 0.000 0.283 174 S C -0.220 174.263 174.600 -0.194 0.000 1.197 174 S CA -0.587 57.421 58.200 -0.320 0.000 1.146 174 S CB -0.113 62.948 63.200 -0.232 0.000 1.007 174 S HN 0.910 nan 8.310 nan 0.000 0.478 175 A N 3.734 126.482 122.820 -0.120 0.000 2.295 175 A HA 0.678 4.999 4.320 0.001 0.000 0.318 175 A C 0.627 178.204 177.584 -0.012 0.000 1.134 175 A CA -0.574 51.455 52.037 -0.013 0.000 0.827 175 A CB 0.173 19.262 19.000 0.149 0.000 1.136 175 A HN 0.918 nan 8.150 nan 0.000 0.493 176 N N -0.470 118.227 118.700 -0.005 0.000 2.725 176 N HA -0.156 4.585 4.740 0.001 0.000 0.249 176 N C 0.360 175.842 175.510 -0.047 0.000 1.103 176 N CA 1.338 54.382 53.050 -0.011 0.000 0.707 176 N CB -1.635 36.855 38.487 0.004 0.000 1.043 176 N HN 1.126 nan 8.380 nan 0.000 0.553 177 G N -0.118 108.640 108.800 -0.070 0.000 2.448 177 G HA2 0.542 4.503 3.960 0.001 0.000 0.285 177 G HA3 0.542 4.503 3.960 0.001 0.000 0.285 177 G C -0.204 174.685 174.900 -0.017 0.000 1.176 177 G CA -0.388 44.641 45.100 -0.118 0.000 0.852 177 G HN 0.249 nan 8.290 nan 0.000 0.530 178 K N 2.115 122.533 120.400 0.031 0.000 2.616 178 K HA 0.334 4.654 4.320 0.001 0.000 0.255 178 K C -2.800 173.896 176.600 0.160 0.000 0.995 178 K CA -1.352 54.990 56.287 0.092 0.000 0.860 178 K CB 2.943 35.473 32.500 0.050 0.000 1.264 178 K HN 0.326 nan 8.250 nan 0.000 0.451 179 P HA 0.271 nan 4.420 nan 0.000 0.279 179 P C -2.667 174.728 177.300 0.159 0.000 1.282 179 P CA -1.622 61.545 63.100 0.113 0.000 0.788 179 P CB -0.223 31.528 31.700 0.084 0.000 1.139 180 P HA 0.041 nan 4.420 nan 0.000 0.268 180 P C 0.145 177.518 177.300 0.123 0.000 1.204 180 P CA 0.418 63.569 63.100 0.086 0.000 0.768 180 P CB 0.035 31.763 31.700 0.047 0.000 0.842 181 S N 1.240 117.020 115.700 0.134 0.000 2.617 181 S HA 0.324 4.795 4.470 0.001 0.000 0.259 181 S C 0.077 174.710 174.600 0.055 0.000 1.301 181 S CA -0.756 57.532 58.200 0.146 0.000 0.984 181 S CB 0.305 63.574 63.200 0.116 0.000 0.954 181 S HN 0.201 nan 8.310 nan 0.000 0.572 182 V N 1.653 121.592 119.914 0.041 0.000 2.370 182 V HA 0.384 4.505 4.120 0.001 0.000 0.283 182 V C -0.234 175.853 176.094 -0.011 0.000 1.023 182 V CA -0.636 61.661 62.300 -0.005 0.000 0.857 182 V CB 1.127 32.943 31.823 -0.012 0.000 0.985 182 V HN 0.737 nan 8.190 nan 0.000 0.443 183 V N 4.839 124.746 119.914 -0.013 0.000 2.612 183 V HA 0.852 4.973 4.120 0.001 0.000 0.301 183 V C 0.225 176.345 176.094 0.044 0.000 1.046 183 V CA -0.068 62.226 62.300 -0.010 0.000 0.946 183 V CB 1.890 33.728 31.823 0.025 0.000 1.003 183 V HN 1.082 nan 8.190 nan 0.000 0.459 184 S N 1.964 117.610 115.700 -0.090 0.000 2.672 184 S HA 0.736 5.207 4.470 0.001 0.000 0.271 184 S C -1.960 172.473 174.600 -0.278 0.000 1.171 184 S CA -0.969 57.233 58.200 0.002 0.000 0.817 184 S CB 1.312 64.555 63.200 0.071 0.000 1.150 184 S HN 0.500 nan 8.310 nan 0.000 0.478 185 W N 0.359 121.742 121.300 0.138 0.000 2.864 185 W HA 0.731 5.395 4.660 0.007 0.000 0.343 185 W C -0.291 176.241 176.519 0.022 0.000 1.109 185 W CA -0.318 57.057 57.345 0.050 0.000 1.192 185 W CB 1.710 31.189 29.460 0.032 0.000 1.426 185 W HN 0.852 nan 8.180 nan 0.000 0.529 186 E N 1.905 122.231 120.200 0.209 0.000 2.255 186 E HA 0.527 4.878 4.350 0.001 0.000 0.256 186 E C -1.040 175.604 176.600 0.073 0.000 0.887 186 E CA -0.184 56.285 56.400 0.115 0.000 0.782 186 E CB 1.710 31.445 29.700 0.059 0.000 1.214 186 E HN 0.350 nan 8.360 nan 0.000 0.417 187 T N 2.053 116.638 114.554 0.052 0.000 2.786 187 T HA 0.298 4.649 4.350 0.001 0.000 0.316 187 T C -0.075 174.640 174.700 0.025 0.000 1.503 187 T CA -0.494 61.608 62.100 0.003 0.000 1.019 187 T CB 1.255 70.064 68.868 -0.098 0.000 1.415 187 T HN 0.490 nan 8.240 nan 0.000 0.496 188 R N 0.904 121.413 120.500 0.015 0.000 2.297 188 R HA 0.351 4.692 4.340 0.001 0.000 0.197 188 R C 0.559 176.881 176.300 0.037 0.000 0.943 188 R CA 0.009 56.125 56.100 0.026 0.000 1.038 188 R CB -0.065 30.245 30.300 0.017 0.000 0.957 188 R HN 0.448 nan 8.270 nan 0.000 0.484 189 L N 1.434 122.680 121.223 0.038 0.000 2.467 189 L HA 0.130 4.471 4.340 0.001 0.000 0.270 189 L C 0.751 177.689 176.870 0.114 0.000 1.205 189 L CA 0.169 55.051 54.840 0.071 0.000 0.828 189 L CB 0.268 42.377 42.059 0.083 0.000 1.101 189 L HN 0.065 nan 8.230 nan 0.000 0.479 190 K N 2.128 122.578 120.400 0.083 0.000 2.354 190 K HA 0.663 4.984 4.320 0.001 0.000 0.257 190 K C -0.112 176.497 176.600 0.015 0.000 1.062 190 K CA 0.102 56.421 56.287 0.055 0.000 0.971 190 K CB 0.917 33.431 32.500 0.023 0.000 1.305 190 K HN 0.857 nan 8.250 nan 0.000 0.449 191 G N 0.172 108.956 108.800 -0.027 0.000 2.827 191 G HA2 0.658 4.619 3.960 0.001 0.000 0.296 191 G HA3 0.658 4.619 3.960 0.001 0.000 0.296 191 G C -1.446 173.154 174.900 -0.500 0.000 1.362 191 G CA -0.492 44.425 45.100 -0.304 0.000 0.809 191 G HN 0.489 nan 8.290 nan 0.000 0.522 192 E N -0.632 119.113 120.200 -0.758 0.000 2.234 192 E HA 0.559 4.910 4.350 0.001 0.000 0.266 192 E C -0.669 175.519 176.600 -0.688 0.000 0.877 192 E CA -0.799 55.285 56.400 -0.528 0.000 0.758 192 E CB 2.352 31.870 29.700 -0.303 0.000 1.170 192 E HN 0.650 nan 8.360 nan 0.000 0.415 193 A N 3.201 125.763 122.820 -0.430 0.000 2.276 193 A HA 0.348 4.669 4.320 0.001 0.000 0.316 193 A C -0.327 177.080 177.584 -0.295 0.000 1.229 193 A CA -0.515 51.294 52.037 -0.381 0.000 0.851 193 A CB 0.824 19.751 19.000 -0.121 0.000 1.165 193 A HN 0.687 nan 8.150 nan 0.000 0.513 194 E N 2.082 122.076 120.200 -0.343 0.000 2.214 194 E HA 0.599 4.950 4.350 0.001 0.000 0.274 194 E C -1.720 174.648 176.600 -0.387 0.000 0.977 194 E CA -0.386 55.883 56.400 -0.218 0.000 0.827 194 E CB 0.937 30.568 29.700 -0.116 0.000 1.130 194 E HN 0.614 nan 8.360 nan 0.000 0.394 195 Y N 1.130 121.470 120.300 0.067 0.000 2.499 195 Y HA 0.325 4.877 4.550 0.002 0.000 0.347 195 Y C -0.185 175.737 175.900 0.037 0.000 0.987 195 Y CA -0.834 57.306 58.100 0.066 0.000 1.044 195 Y CB 2.241 40.741 38.460 0.066 0.000 1.245 195 Y HN 0.471 nan 8.280 nan 0.000 0.461 196 Q N 2.283 122.185 119.800 0.170 0.000 2.289 196 Q HA 0.408 4.749 4.340 0.001 0.000 0.270 196 Q C -1.771 174.277 176.000 0.080 0.000 1.038 196 Q CA -0.679 55.182 55.803 0.096 0.000 0.812 196 Q CB 1.992 30.761 28.738 0.052 0.000 1.300 196 Q HN 0.769 nan 8.270 nan 0.000 0.427 197 E N 4.094 124.331 120.200 0.061 0.000 2.222 197 E HA 0.503 4.854 4.350 0.001 0.000 0.267 197 E C -0.850 175.768 176.600 0.030 0.000 0.884 197 E CA -0.681 55.744 56.400 0.042 0.000 0.764 197 E CB 2.190 31.913 29.700 0.038 0.000 1.169 197 E HN 0.521 nan 8.360 nan 0.000 0.413 198 I N 2.506 123.089 120.570 0.022 0.000 2.410 198 I HA 0.288 4.459 4.170 0.001 0.000 0.286 198 I C -0.056 176.072 176.117 0.018 0.000 1.009 198 I CA -0.693 60.620 61.300 0.020 0.000 1.111 198 I CB 1.687 39.698 38.000 0.019 0.000 1.262 198 I HN 0.252 nan 8.210 nan 0.000 0.443 199 R N 5.930 126.442 120.500 0.019 0.000 2.296 199 R HA 0.209 4.550 4.340 0.001 0.000 0.323 199 R C -0.182 176.128 176.300 0.017 0.000 1.067 199 R CA -0.401 55.709 56.100 0.018 0.000 0.946 199 R CB 0.382 30.692 30.300 0.018 0.000 0.991 199 R HN 0.565 nan 8.270 nan 0.000 0.448 200 N N 4.830 123.540 118.700 0.017 0.000 2.381 200 N HA 0.060 4.801 4.740 0.001 0.000 0.254 200 N C -1.788 173.730 175.510 0.014 0.000 1.264 200 N CA -1.369 51.690 53.050 0.016 0.000 0.942 200 N CB 0.472 38.969 38.487 0.017 0.000 1.190 200 N HN 0.397 nan 8.380 nan 0.000 0.495 201 P HA -0.108 nan 4.420 nan 0.000 0.216 201 P C 0.684 177.990 177.300 0.010 0.000 1.150 201 P CA 1.339 64.445 63.100 0.011 0.000 0.837 201 P CB 0.083 31.788 31.700 0.009 0.000 0.786 202 N N -1.329 117.378 118.700 0.011 0.000 2.521 202 N HA 0.032 4.772 4.740 0.001 0.000 0.188 202 N C 1.308 176.827 175.510 0.014 0.000 1.146 202 N CA 1.221 54.278 53.050 0.011 0.000 0.893 202 N CB -0.926 37.568 38.487 0.011 0.000 0.975 202 N HN 0.242 nan 8.380 nan 0.000 0.451 203 G N -0.916 107.893 108.800 0.015 0.000 2.232 203 G HA2 -0.298 3.662 3.960 0.001 0.000 0.226 203 G HA3 -0.298 3.662 3.960 0.001 0.000 0.226 203 G C 0.331 175.243 174.900 0.021 0.000 0.996 203 G CA 0.353 45.464 45.100 0.018 0.000 0.626 203 G HN 0.830 nan 8.290 nan 0.000 0.509 204 T N -1.094 113.471 114.554 0.018 0.000 2.795 204 T HA 0.525 4.875 4.350 0.001 0.000 0.314 204 T C 0.096 174.805 174.700 0.016 0.000 1.069 204 T CA 0.324 62.434 62.100 0.016 0.000 1.071 204 T CB 2.216 71.090 68.868 0.009 0.000 0.988 204 T HN 1.014 nan 8.240 nan 0.000 0.543 205 V N 1.619 121.541 119.914 0.013 0.000 2.577 205 V HA 0.422 4.542 4.120 0.001 0.000 0.303 205 V C 0.177 176.272 176.094 0.000 0.000 1.042 205 V CA -0.868 61.440 62.300 0.013 0.000 0.872 205 V CB 2.114 33.950 31.823 0.022 0.000 0.998 205 V HN 1.156 nan 8.190 nan 0.000 0.423 206 T N 4.566 119.119 114.554 -0.001 0.000 2.767 206 T HA 0.536 4.887 4.350 0.001 0.000 0.288 206 T C -0.212 174.475 174.700 -0.022 0.000 0.963 206 T CA -0.230 61.858 62.100 -0.020 0.000 1.019 206 T CB 1.336 70.199 68.868 -0.008 0.000 0.923 206 T HN 0.366 nan 8.240 nan 0.000 0.468 207 V N 5.622 125.508 119.914 -0.046 0.000 2.427 207 V HA 0.540 4.660 4.120 0.001 0.000 0.286 207 V C -0.050 176.007 176.094 -0.062 0.000 1.034 207 V CA -0.765 61.523 62.300 -0.021 0.000 0.893 207 V CB 1.269 33.092 31.823 -0.001 0.000 0.982 207 V HN 0.760 nan 8.190 nan 0.000 0.452 208 I N 3.194 123.757 120.570 -0.012 0.000 2.498 208 I HA 0.501 4.672 4.170 0.001 0.000 0.290 208 I C -0.299 175.826 176.117 0.015 0.000 1.032 208 I CA -0.310 60.962 61.300 -0.046 0.000 1.073 208 I CB 2.141 40.116 38.000 -0.041 0.000 1.251 208 I HN 0.587 nan 8.210 nan 0.000 0.426 209 S N 5.896 121.604 115.700 0.013 0.000 2.519 209 S HA 0.559 5.030 4.470 0.001 0.000 0.309 209 S C -0.705 174.003 174.600 0.179 0.000 1.100 209 S CA -0.683 57.531 58.200 0.024 0.000 1.059 209 S CB 1.048 64.309 63.200 0.101 0.000 1.008 209 S HN 0.568 nan 8.310 nan 0.000 0.478 210 R N 3.053 123.558 120.500 0.008 0.000 2.295 210 R HA 0.307 4.647 4.340 0.001 0.000 0.324 210 R C -1.494 174.705 176.300 -0.168 0.000 0.968 210 R CA -0.522 55.572 56.100 -0.009 0.000 0.837 210 R CB 1.290 31.561 30.300 -0.047 0.000 1.133 210 R HN 0.661 nan 8.270 nan 0.000 0.450 211 Y N 3.482 123.531 120.300 -0.419 0.000 2.367 211 Y HA 0.307 4.857 4.550 0.000 0.000 0.342 211 Y C -0.266 175.409 175.900 -0.375 0.000 0.979 211 Y CA -0.314 57.380 58.100 -0.676 0.000 1.161 211 Y CB 0.730 38.415 38.460 -1.291 0.000 1.155 211 Y HN 0.348 nan 8.280 nan 0.000 0.503 212 R N 7.041 127.194 120.500 -0.577 0.000 2.670 212 R HA 0.724 5.064 4.340 0.001 0.000 0.289 212 R C -1.336 174.742 176.300 -0.370 0.000 0.965 212 R CA -0.989 54.915 56.100 -0.327 0.000 0.899 212 R CB 2.141 32.296 30.300 -0.241 0.000 1.173 212 R HN 0.754 nan 8.270 nan 0.000 0.456 213 L N -1.470 119.650 121.223 -0.173 0.000 2.502 213 L HA 0.650 4.991 4.340 0.001 0.000 0.253 213 L C -1.355 175.480 176.870 -0.059 0.000 1.070 213 L CA -1.127 53.642 54.840 -0.119 0.000 0.871 213 L CB 2.064 44.103 42.059 -0.034 0.000 1.487 213 L HN 0.298 nan 8.230 nan 0.000 0.408 214 V N 1.878 121.768 119.914 -0.040 0.000 2.348 214 V HA 0.369 4.490 4.120 0.001 0.000 0.270 214 V C -2.061 174.033 176.094 0.000 0.000 1.037 214 V CA -1.276 61.012 62.300 -0.021 0.000 0.872 214 V CB 0.603 32.412 31.823 -0.023 0.000 1.002 214 V HN 0.636 nan 8.190 nan 0.000 0.464 215 P HA 0.235 nan 4.420 nan 0.000 0.267 215 P C -0.336 176.984 177.300 0.034 0.000 1.205 215 P CA 0.277 63.398 63.100 0.035 0.000 0.765 215 P CB 0.656 32.383 31.700 0.045 0.000 0.828 216 S N 1.875 117.597 115.700 0.036 0.000 2.661 216 S HA 0.515 4.986 4.470 0.001 0.000 0.285 216 S C 0.938 175.535 174.600 -0.005 0.000 1.138 216 S CA -0.794 57.413 58.200 0.011 0.000 0.855 216 S CB 2.008 65.204 63.200 -0.005 0.000 1.136 216 S HN 0.196 nan 8.310 nan 0.000 0.484 217 R N 0.810 121.256 120.500 -0.090 0.000 2.091 217 R HA -0.049 4.291 4.340 0.001 0.000 0.238 217 R C 2.226 178.433 176.300 -0.156 0.000 1.136 217 R CA 2.734 58.674 56.100 -0.267 0.000 0.959 217 R CB -1.537 28.525 30.300 -0.397 0.000 0.856 217 R HN 0.917 nan 8.270 nan 0.000 0.437 218 E N -0.248 119.904 120.200 -0.080 0.000 2.409 218 E HA 0.073 4.423 4.350 0.001 0.000 0.198 218 E C 1.763 178.368 176.600 0.009 0.000 1.024 218 E CA 1.081 57.459 56.400 -0.037 0.000 0.861 218 E CB -0.550 29.133 29.700 -0.027 0.000 0.788 218 E HN 0.647 nan 8.360 nan 0.000 0.521 219 A N -0.486 122.354 122.820 0.033 0.000 2.081 219 A HA 0.079 4.400 4.320 0.001 0.000 0.214 219 A C 1.378 179.018 177.584 0.094 0.000 1.158 219 A CA 0.207 52.277 52.037 0.056 0.000 0.724 219 A CB -0.321 18.714 19.000 0.059 0.000 0.826 219 A HN 0.666 nan 8.150 nan 0.000 0.463 220 H N 0.234 119.320 119.070 0.027 0.000 2.964 220 H HA 0.047 4.604 4.556 0.002 0.000 0.328 220 H C 0.244 175.604 175.328 0.053 0.000 1.030 220 H CA 1.207 57.299 56.048 0.074 0.000 1.445 220 H CB 0.197 30.052 29.762 0.156 0.000 1.449 220 H HN 0.525 nan 8.280 nan 0.000 0.581 221 Q N 0.779 120.341 119.800 -0.398 0.000 2.362 221 Q HA -0.236 4.105 4.340 0.001 0.000 0.220 221 Q C -0.237 175.699 176.000 -0.108 0.000 0.713 221 Q CA 0.834 56.463 55.803 -0.291 0.000 1.345 221 Q CB -0.383 28.182 28.738 -0.287 0.000 1.570 221 Q HN 0.700 nan 8.270 nan 0.000 0.701 222 Q N 0.381 120.146 119.800 -0.058 0.000 2.373 222 Q HA 0.265 4.606 4.340 0.001 0.000 0.255 222 Q C 0.027 176.006 176.000 -0.034 0.000 0.980 222 Q CA 0.319 56.104 55.803 -0.029 0.000 0.882 222 Q CB 1.586 30.319 28.738 -0.008 0.000 1.249 222 Q HN 0.157 nan 8.270 nan 0.000 0.438 223 S N 1.522 117.206 115.700 -0.027 0.000 2.586 223 S HA 0.499 4.970 4.470 0.001 0.000 0.274 223 S C -0.929 173.653 174.600 -0.030 0.000 1.281 223 S CA -0.658 57.528 58.200 -0.023 0.000 1.035 223 S CB 0.398 63.588 63.200 -0.016 0.000 0.962 223 S HN 0.398 nan 8.310 nan 0.000 0.512 224 L N 4.413 125.623 121.223 -0.022 0.000 2.446 224 L HA 0.796 5.137 4.340 0.001 0.000 0.268 224 L C -0.549 176.361 176.870 0.066 0.000 0.975 224 L CA -0.229 54.590 54.840 -0.036 0.000 0.848 224 L CB 1.026 43.016 42.059 -0.115 0.000 1.225 224 L HN 0.750 nan 8.230 nan 0.000 0.410 225 A N 4.042 126.916 122.820 0.091 0.000 2.324 225 A HA 0.721 5.041 4.320 0.001 0.000 0.330 225 A C -0.560 177.072 177.584 0.080 0.000 1.165 225 A CA -0.420 51.662 52.037 0.075 0.000 0.813 225 A CB 1.162 20.169 19.000 0.011 0.000 1.197 225 A HN 0.989 nan 8.150 nan 0.000 0.484 226 c N 4.867 123.428 118.600 -0.065 0.000 2.303 226 c HA 0.768 5.338 4.570 0.001 0.000 0.326 226 c C -0.691 173.303 174.090 -0.161 0.000 1.285 226 c CA -0.724 55.375 56.329 -0.383 0.000 1.675 226 c CB -0.968 41.281 42.510 -0.436 0.000 2.289 226 c HN 0.608 nan 8.230 nan 0.000 0.512 227 I N 6.640 127.085 120.570 -0.208 0.000 2.404 227 I HA 0.521 4.692 4.170 0.001 0.000 0.293 227 I C -0.183 175.924 176.117 -0.015 0.000 0.992 227 I CA -0.613 60.664 61.300 -0.039 0.000 1.149 227 I CB 1.475 39.453 38.000 -0.036 0.000 1.315 227 I HN 0.473 nan 8.210 nan 0.000 0.446 228 V N 6.138 126.127 119.914 0.126 0.000 2.483 228 V HA 0.400 4.520 4.120 0.001 0.000 0.297 228 V C -0.359 175.800 176.094 0.109 0.000 1.027 228 V CA -0.685 61.652 62.300 0.062 0.000 0.855 228 V CB 2.097 33.906 31.823 -0.023 0.000 0.995 228 V HN 0.694 nan 8.190 nan 0.000 0.424 229 N N 3.057 121.807 118.700 0.083 0.000 2.392 229 N HA 0.601 5.342 4.740 0.001 0.000 0.283 229 N C -1.606 174.004 175.510 0.166 0.000 1.003 229 N CA -0.451 52.664 53.050 0.108 0.000 0.892 229 N CB 1.588 40.111 38.487 0.061 0.000 1.193 229 N HN 0.729 nan 8.380 nan 0.000 0.487 230 Y N 1.932 122.265 120.300 0.055 0.000 2.354 230 Y HA 0.253 4.805 4.550 0.003 0.000 0.330 230 Y C -0.164 175.836 175.900 0.166 0.000 1.011 230 Y CA -0.461 57.677 58.100 0.063 0.000 1.099 230 Y CB 0.466 38.931 38.460 0.008 0.000 1.179 230 Y HN 0.766 nan 8.280 nan 0.000 0.442 231 H N 7.387 126.172 119.070 -0.475 0.000 2.594 231 H HA -0.258 4.296 4.556 -0.003 0.000 0.316 231 H C 0.407 175.680 175.328 -0.092 0.000 1.107 231 H CA 0.680 56.529 56.048 -0.332 0.000 1.133 231 H CB -0.327 29.182 29.762 -0.422 0.000 1.459 231 H HN 0.890 nan 8.280 nan 0.000 0.411 232 M N -1.712 117.918 119.600 0.051 0.000 2.961 232 M HA -0.187 4.294 4.480 0.001 0.000 0.198 232 M C -0.235 176.112 176.300 0.079 0.000 0.610 232 M CA 1.027 56.355 55.300 0.046 0.000 0.755 232 M CB -0.952 31.656 32.600 0.013 0.000 2.707 232 M HN 0.313 nan 8.290 nan 0.000 0.299 233 D N 0.631 121.112 120.400 0.133 0.000 2.313 233 D HA 0.489 5.129 4.640 0.001 0.000 0.247 233 D C 0.440 176.817 176.300 0.129 0.000 1.094 233 D CA -0.200 53.881 54.000 0.134 0.000 0.925 233 D CB 0.899 41.806 40.800 0.179 0.000 1.188 233 D HN 0.218 nan 8.370 nan 0.000 0.430 234 R N 2.009 122.574 120.500 0.108 0.000 2.521 234 R HA 0.183 4.524 4.340 0.001 0.000 0.295 234 R C -1.395 174.974 176.300 0.116 0.000 1.183 234 R CA -0.647 55.513 56.100 0.101 0.000 0.957 234 R CB 0.465 30.795 30.300 0.050 0.000 1.171 234 R HN 0.322 nan 8.270 nan 0.000 0.494 235 F N 3.723 123.674 119.950 0.002 0.000 2.384 235 F HA 0.431 4.954 4.527 -0.006 0.000 0.338 235 F C -0.685 175.095 175.800 -0.033 0.000 1.103 235 F CA 0.015 58.008 58.000 -0.012 0.000 1.157 235 F CB 0.874 39.864 39.000 -0.016 0.000 1.167 235 F HN 0.383 nan 8.300 nan 0.000 0.529 236 K N 4.873 124.720 120.400 -0.921 0.000 2.565 236 K HA 0.330 4.651 4.320 0.001 0.000 0.251 236 K C -1.782 174.342 176.600 -0.792 0.000 0.956 236 K CA -0.508 55.392 56.287 -0.644 0.000 0.809 236 K CB 1.360 33.692 32.500 -0.279 0.000 1.267 236 K HN 0.823 nan 8.250 nan 0.000 0.438 237 E N 1.708 121.623 120.200 -0.475 0.000 2.317 237 E HA 0.411 4.762 4.350 0.001 0.000 0.270 237 E C -1.345 175.224 176.600 -0.050 0.000 0.885 237 E CA -0.882 55.388 56.400 -0.217 0.000 0.760 237 E CB 2.433 32.133 29.700 -0.000 0.000 1.227 237 E HN 0.525 nan 8.360 nan 0.000 0.434 238 S N 1.807 117.493 115.700 -0.022 0.000 2.536 238 S HA 0.597 5.068 4.470 0.001 0.000 0.298 238 S C -0.744 173.878 174.600 0.037 0.000 1.083 238 S CA -0.622 57.584 58.200 0.011 0.000 0.995 238 S CB 0.942 64.135 63.200 -0.012 0.000 1.058 238 S HN 0.314 nan 8.310 nan 0.000 0.488 239 L N 1.482 122.733 121.223 0.047 0.000 2.341 239 L HA 0.596 4.937 4.340 0.001 0.000 0.267 239 L C -0.429 176.450 176.870 0.014 0.000 1.009 239 L CA -0.611 54.255 54.840 0.044 0.000 0.819 239 L CB 2.394 44.495 42.059 0.069 0.000 1.323 239 L HN 0.517 nan 8.230 nan 0.000 0.425 240 T N 3.087 117.643 114.554 0.003 0.000 2.770 240 T HA 0.479 4.830 4.350 0.001 0.000 0.283 240 T C -0.030 174.653 174.700 -0.028 0.000 0.988 240 T CA -0.480 61.605 62.100 -0.025 0.000 0.957 240 T CB 0.860 69.704 68.868 -0.041 0.000 0.930 240 T HN 0.251 nan 8.240 nan 0.000 0.443 241 L N 3.475 124.677 121.223 -0.034 0.000 2.461 241 L HA 0.329 4.669 4.340 0.001 0.000 0.272 241 L C 0.689 177.539 176.870 -0.034 0.000 1.197 241 L CA -0.448 54.387 54.840 -0.009 0.000 0.836 241 L CB 0.215 42.284 42.059 0.016 0.000 1.105 241 L HN 0.569 nan 8.230 nan 0.000 0.477 242 N N 1.978 120.707 118.700 0.048 0.000 2.518 242 N HA 0.361 5.102 4.740 0.001 0.000 0.254 242 N C -1.360 174.307 175.510 0.261 0.000 0.979 242 N CA -0.400 52.740 53.050 0.150 0.000 0.930 242 N CB 1.366 39.923 38.487 0.117 0.000 1.152 242 N HN 0.244 nan 8.380 nan 0.000 0.505 243 V N 3.611 123.832 119.914 0.511 0.000 2.384 243 V HA 0.345 4.466 4.120 0.001 0.000 0.287 243 V C 0.200 176.393 176.094 0.166 0.000 1.020 243 V CA -0.755 61.723 62.300 0.297 0.000 0.850 243 V CB 1.235 33.227 31.823 0.281 0.000 0.987 243 V HN 0.614 nan 8.190 nan 0.000 0.436 244 Q N 4.012 123.834 119.800 0.037 0.000 2.340 244 Q HA 0.563 4.903 4.340 0.001 0.000 0.249 244 Q C -1.170 174.813 176.000 -0.029 0.000 0.957 244 Q CA -0.167 55.552 55.803 -0.140 0.000 0.882 244 Q CB 1.282 29.956 28.738 -0.107 0.000 1.235 244 Q HN 0.824 nan 8.270 nan 0.000 0.439 245 Y N -2.770 117.472 120.300 -0.097 0.000 2.604 245 Y HA 0.291 4.841 4.550 0.001 0.000 0.331 245 Y C -0.816 175.039 175.900 -0.074 0.000 1.158 245 Y CA -1.529 56.525 58.100 -0.077 0.000 1.056 245 Y CB 0.641 39.050 38.460 -0.084 0.000 1.330 245 Y HN 0.634 nan 8.280 nan 0.000 0.457 246 E N 1.897 122.170 120.200 0.121 0.000 2.409 246 E HA 0.379 4.730 4.350 0.001 0.000 0.257 246 E C -2.648 174.022 176.600 0.117 0.000 1.150 246 E CA -1.854 54.574 56.400 0.047 0.000 0.942 246 E CB 0.293 30.007 29.700 0.024 0.000 0.979 246 E HN 0.342 nan 8.360 nan 0.000 0.447 247 P HA 0.022 nan 4.420 nan 0.000 0.269 247 P C -1.144 176.197 177.300 0.069 0.000 1.209 247 P CA 0.288 63.417 63.100 0.049 0.000 0.776 247 P CB 0.402 32.087 31.700 -0.025 0.000 0.876 248 E N 1.121 121.374 120.200 0.088 0.000 2.207 248 E HA 0.318 4.668 4.350 0.001 0.000 0.250 248 E C -0.950 175.677 176.600 0.045 0.000 0.890 248 E CA -0.595 55.835 56.400 0.051 0.000 0.749 248 E CB 0.967 30.687 29.700 0.034 0.000 1.193 248 E HN 0.086 nan 8.360 nan 0.000 0.423 249 V N 2.794 122.722 119.914 0.025 0.000 2.567 249 V HA 0.504 4.624 4.120 0.001 0.000 0.289 249 V C 0.307 176.415 176.094 0.022 0.000 1.049 249 V CA -0.314 61.999 62.300 0.022 0.000 0.969 249 V CB 1.572 33.389 31.823 -0.010 0.000 0.995 249 V HN 0.787 nan 8.190 nan 0.000 0.471 250 T N 2.357 116.933 114.554 0.037 0.000 2.900 250 T HA 0.710 5.060 4.350 0.001 0.000 0.303 250 T C -1.109 173.632 174.700 0.068 0.000 1.142 250 T CA -0.758 61.369 62.100 0.046 0.000 1.007 250 T CB 1.905 70.803 68.868 0.050 0.000 1.156 250 T HN 0.265 nan 8.240 nan 0.000 0.490 251 I N 1.680 122.306 120.570 0.093 0.000 2.389 251 I HA 0.482 4.653 4.170 0.001 0.000 0.288 251 I C 0.111 176.321 176.117 0.155 0.000 0.999 251 I CA -0.699 60.698 61.300 0.162 0.000 1.129 251 I CB 1.140 39.280 38.000 0.232 0.000 1.288 251 I HN 0.819 nan 8.210 nan 0.000 0.444 252 E N 3.090 123.386 120.200 0.161 0.000 2.232 252 E HA 0.726 5.077 4.350 0.001 0.000 0.264 252 E C 0.592 177.290 176.600 0.164 0.000 0.973 252 E CA -0.503 55.977 56.400 0.134 0.000 0.849 252 E CB 2.067 31.827 29.700 0.100 0.000 1.198 252 E HN 0.852 nan 8.360 nan 0.000 0.407 253 G N 1.058 109.948 108.800 0.150 0.000 2.260 253 G HA2 -0.223 3.738 3.960 0.001 0.000 0.179 253 G HA3 -0.223 3.738 3.960 0.001 0.000 0.179 253 G C -0.533 174.532 174.900 0.274 0.000 1.002 253 G CA -0.574 44.647 45.100 0.202 0.000 0.677 253 G HN 0.397 nan 8.290 nan 0.000 0.486 254 F N 4.343 124.254 119.950 -0.065 0.000 2.313 254 F HA 0.566 5.094 4.527 0.001 0.000 0.369 254 F C 0.456 176.116 175.800 -0.232 0.000 1.109 254 F CA -1.602 56.180 58.000 -0.362 0.000 1.132 254 F CB 0.510 39.132 39.000 -0.629 0.000 1.291 254 F HN 0.247 nan 8.300 nan 0.000 0.496 255 D N 2.858 122.906 120.400 -0.587 0.000 2.478 255 D HA 0.241 4.881 4.640 0.001 0.000 0.269 255 D C 1.410 177.152 176.300 -0.931 0.000 1.232 255 D CA -0.128 53.544 54.000 -0.546 0.000 1.059 255 D CB 0.225 40.902 40.800 -0.205 0.000 1.104 255 D HN 0.550 nan 8.370 nan 0.000 0.566 256 G N -0.320 108.177 108.800 -0.505 0.000 2.446 256 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 256 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 256 G C 0.735 175.442 174.900 -0.321 0.000 1.168 256 G CA 1.010 45.864 45.100 -0.411 0.000 0.771 256 G HN 0.787 nan 8.290 nan 0.000 0.551 257 N N -0.585 118.015 118.700 -0.166 0.000 2.707 257 N HA 0.117 4.858 4.740 0.001 0.000 0.235 257 N C -1.441 174.096 175.510 0.046 0.000 1.028 257 N CA -1.285 51.765 53.050 -0.001 0.000 0.906 257 N CB 0.579 39.132 38.487 0.109 0.000 1.131 257 N HN 0.079 nan 8.380 nan 0.000 0.509 258 W N 3.753 124.952 121.300 -0.167 0.000 1.828 258 W HA 0.238 4.899 4.660 0.001 0.000 0.369 258 W C -0.303 176.106 176.519 -0.183 0.000 0.764 258 W CA -1.206 56.004 57.345 -0.225 0.000 1.660 258 W CB -0.852 28.605 29.460 -0.004 0.000 1.843 258 W HN 0.341 nan 8.180 nan 0.000 0.286 259 Y N -0.189 120.183 120.300 0.120 0.000 2.299 259 Y HA 0.465 5.016 4.550 0.001 0.000 0.335 259 Y C 0.224 176.094 175.900 -0.051 0.000 1.287 259 Y CA -2.232 55.884 58.100 0.027 0.000 1.424 259 Y CB -0.118 38.348 38.460 0.010 0.000 1.326 259 Y HN -0.059 nan 8.280 nan 0.000 0.567 260 L N 2.615 123.944 121.223 0.176 0.000 2.490 260 L HA 0.094 4.434 4.340 0.001 0.000 0.274 260 L C 0.782 177.710 176.870 0.096 0.000 1.201 260 L CA 0.836 55.672 54.840 -0.005 0.000 0.869 260 L CB 0.077 42.025 42.059 -0.184 0.000 1.123 260 L HN 0.951 nan 8.230 nan 0.000 0.484 261 Q N 0.333 120.154 119.800 0.035 0.000 2.406 261 Q HA -0.175 4.166 4.340 0.001 0.000 0.164 261 Q C 0.307 176.347 176.000 0.066 0.000 0.570 261 Q CA 1.118 56.937 55.803 0.027 0.000 1.324 261 Q CB -0.659 28.086 28.738 0.011 0.000 1.119 261 Q HN 0.615 nan 8.270 nan 0.000 1.026 262 R N 0.667 121.251 120.500 0.139 0.000 2.738 262 R HA 0.349 4.690 4.340 0.001 0.000 0.268 262 R C -0.018 176.216 176.300 -0.111 0.000 1.062 262 R CA 0.585 56.732 56.100 0.078 0.000 1.158 262 R CB 0.256 30.397 30.300 -0.265 0.000 1.046 262 R HN 0.341 nan 8.270 nan 0.000 0.493 263 M N 1.288 120.808 119.600 -0.134 0.000 2.619 263 M HA 0.179 4.659 4.480 0.001 0.000 0.297 263 M C -0.719 175.472 176.300 -0.182 0.000 1.229 263 M CA -0.683 54.537 55.300 -0.133 0.000 0.860 263 M CB 1.612 34.171 32.600 -0.068 0.000 1.741 263 M HN 0.562 nan 8.290 nan 0.000 0.462 264 D N 1.195 121.499 120.400 -0.159 0.000 2.737 264 D HA -0.099 4.541 4.640 0.001 0.000 0.238 264 D C -0.990 175.189 176.300 -0.201 0.000 1.157 264 D CA 0.561 54.475 54.000 -0.143 0.000 0.694 264 D CB -0.818 39.923 40.800 -0.099 0.000 1.021 264 D HN 0.437 nan 8.370 nan 0.000 0.420 265 V N -0.028 119.705 119.914 -0.302 0.000 2.864 265 V HA 0.825 4.946 4.120 0.001 0.000 0.314 265 V C -0.624 175.339 176.094 -0.219 0.000 1.073 265 V CA -0.431 61.638 62.300 -0.385 0.000 0.956 265 V CB 2.311 33.591 31.823 -0.905 0.000 1.023 265 V HN 0.336 nan 8.190 nan 0.000 0.435 266 K N 4.315 124.695 120.400 -0.034 0.000 2.536 266 K HA 0.710 5.031 4.320 0.001 0.000 0.269 266 K C -2.278 174.451 176.600 0.214 0.000 0.965 266 K CA -0.943 55.404 56.287 0.101 0.000 0.860 266 K CB 1.926 34.423 32.500 -0.006 0.000 1.423 266 K HN 0.441 nan 8.250 nan 0.000 0.438 267 L N 1.649 122.964 121.223 0.154 0.000 2.329 267 L HA 0.541 4.882 4.340 0.001 0.000 0.279 267 L C -0.538 176.404 176.870 0.120 0.000 1.014 267 L CA -0.052 54.885 54.840 0.162 0.000 0.814 267 L CB 1.762 43.903 42.059 0.137 0.000 1.257 267 L HN 0.969 nan 8.230 nan 0.000 0.424 268 T N -1.127 113.564 114.554 0.228 0.000 2.824 268 T HA 0.341 4.692 4.350 0.001 0.000 0.282 268 T C -0.280 174.596 174.700 0.294 0.000 0.993 268 T CA -0.633 61.606 62.100 0.232 0.000 0.967 268 T CB 1.236 70.172 68.868 0.114 0.000 0.960 268 T HN 0.606 nan 8.240 nan 0.000 0.441 269 c N 3.764 122.532 118.600 0.280 0.000 2.349 269 c HA 0.528 5.098 4.570 0.001 0.000 0.348 269 c C 0.520 174.654 174.090 0.073 0.000 1.223 269 c CA -0.436 55.957 56.329 0.107 0.000 1.746 269 c CB -1.366 41.088 42.510 -0.093 0.000 2.360 269 c HN 0.870 nan 8.230 nan 0.000 0.533 270 K N 4.535 124.992 120.400 0.095 0.000 2.257 270 K HA 0.560 4.881 4.320 0.001 0.000 0.270 270 K C 0.204 176.872 176.600 0.114 0.000 1.098 270 K CA -0.085 56.262 56.287 0.100 0.000 0.943 270 K CB 0.951 33.502 32.500 0.085 0.000 1.316 270 K HN 0.876 nan 8.250 nan 0.000 0.447 271 A N 2.652 125.570 122.820 0.164 0.000 2.294 271 A HA 0.306 4.627 4.320 0.001 0.000 0.316 271 A C -0.234 177.416 177.584 0.110 0.000 1.359 271 A CA -0.530 51.589 52.037 0.137 0.000 0.956 271 A CB 0.055 19.151 19.000 0.160 0.000 1.155 271 A HN 0.685 nan 8.150 nan 0.000 0.544 272 D N 2.505 122.971 120.400 0.109 0.000 2.336 272 D HA 0.541 5.181 4.640 0.001 0.000 0.249 272 D C -0.120 176.302 176.300 0.203 0.000 1.213 272 D CA 0.723 54.812 54.000 0.148 0.000 0.870 272 D CB 0.699 41.584 40.800 0.142 0.000 1.076 272 D HN 0.714 nan 8.370 nan 0.000 0.483 273 A N 3.723 126.594 122.820 0.086 0.000 2.589 273 A HA 0.556 4.877 4.320 0.001 0.000 0.296 273 A C -1.321 175.990 177.584 -0.456 0.000 1.062 273 A CA -0.956 50.983 52.037 -0.162 0.000 0.686 273 A CB 1.524 20.456 19.000 -0.114 0.000 1.282 273 A HN 0.477 nan 8.150 nan 0.000 0.404 274 N N 1.668 119.808 118.700 -0.933 0.000 2.519 274 N HA 0.646 5.387 4.740 0.001 0.000 0.286 274 N C -3.125 172.093 175.510 -0.487 0.000 1.079 274 N CA -1.547 51.068 53.050 -0.725 0.000 0.878 274 N CB 2.660 40.536 38.487 -1.019 0.000 1.375 274 N HN 0.281 nan 8.380 nan 0.000 0.514 275 P HA 0.294 nan 4.420 nan 0.000 0.275 275 P C -2.598 174.597 177.300 -0.175 0.000 1.270 275 P CA -0.890 62.102 63.100 -0.180 0.000 0.791 275 P CB -0.102 31.531 31.700 -0.111 0.000 1.089 276 P HA 0.097 nan 4.420 nan 0.000 0.270 276 P C -0.647 176.600 177.300 -0.090 0.000 1.223 276 P CA 0.139 63.196 63.100 -0.071 0.000 0.785 276 P CB 0.093 31.783 31.700 -0.018 0.000 0.923 277 A N 1.786 124.549 122.820 -0.096 0.000 2.440 277 A HA 0.237 4.557 4.320 0.001 0.000 0.251 277 A C 1.284 178.745 177.584 -0.204 0.000 1.089 277 A CA 0.510 52.420 52.037 -0.211 0.000 0.779 277 A CB -0.514 18.269 19.000 -0.362 0.000 1.022 277 A HN 0.534 nan 8.150 nan 0.000 0.492 278 T N 1.647 116.069 114.554 -0.219 0.000 2.953 278 T HA 0.107 4.458 4.350 0.001 0.000 0.247 278 T C 0.425 175.039 174.700 -0.144 0.000 1.029 278 T CA 1.292 63.314 62.100 -0.131 0.000 1.144 278 T CB -0.059 68.751 68.868 -0.097 0.000 0.870 278 T HN 0.815 nan 8.240 nan 0.000 0.446 279 E N -0.566 119.479 120.200 -0.259 0.000 2.312 279 E HA 0.590 4.940 4.350 0.001 0.000 0.267 279 E C -1.750 174.639 176.600 -0.352 0.000 0.894 279 E CA -0.752 55.550 56.400 -0.164 0.000 0.773 279 E CB 1.906 31.558 29.700 -0.079 0.000 1.241 279 E HN 0.227 nan 8.360 nan 0.000 0.432 280 Y N 0.194 120.516 120.300 0.036 0.000 2.512 280 Y HA 0.403 4.954 4.550 0.001 0.000 0.348 280 Y C -0.638 175.319 175.900 0.096 0.000 0.990 280 Y CA -0.760 57.345 58.100 0.008 0.000 1.033 280 Y CB 2.119 40.589 38.460 0.015 0.000 1.259 280 Y HN 0.495 nan 8.280 nan 0.000 0.461 281 H N 2.053 121.141 119.070 0.032 0.000 3.017 281 H HA 0.229 4.786 4.556 0.001 0.000 0.340 281 H C -1.908 173.402 175.328 -0.030 0.000 1.014 281 H CA -0.963 55.119 56.048 0.056 0.000 1.341 281 H CB 1.086 30.871 29.762 0.039 0.000 1.739 281 H HN 0.807 nan 8.280 nan 0.000 0.506 282 W N 3.151 124.264 121.300 -0.311 0.000 2.448 282 W HA 0.501 5.162 4.660 0.001 0.000 0.339 282 W C 0.400 176.669 176.519 -0.417 0.000 1.124 282 W CA -0.184 57.017 57.345 -0.240 0.000 1.262 282 W CB 1.936 31.348 29.460 -0.079 0.000 1.251 282 W HN 0.536 nan 8.180 nan 0.000 0.597 283 T N -0.255 114.343 114.554 0.074 0.000 2.677 283 T HA 0.508 4.858 4.350 0.001 0.000 0.305 283 T C -0.709 174.046 174.700 0.092 0.000 1.569 283 T CA -0.441 61.671 62.100 0.021 0.000 0.984 283 T CB 0.814 69.639 68.868 -0.072 0.000 1.629 283 T HN 0.504 nan 8.240 nan 0.000 0.494 284 T N 0.164 114.725 114.554 0.011 0.000 2.910 284 T HA 0.634 4.984 4.350 0.001 0.000 0.287 284 T C 0.443 175.097 174.700 -0.076 0.000 1.050 284 T CA -0.724 61.319 62.100 -0.095 0.000 1.011 284 T CB 1.186 69.917 68.868 -0.228 0.000 1.195 284 T HN 0.324 nan 8.240 nan 0.000 0.540 285 L N 0.894 122.049 121.223 -0.113 0.000 2.599 285 L HA 0.412 4.752 4.340 0.001 0.000 0.230 285 L C 0.621 177.454 176.870 -0.061 0.000 1.141 285 L CA 0.833 55.630 54.840 -0.073 0.000 0.877 285 L CB -1.049 40.963 42.059 -0.079 0.000 1.009 285 L HN 0.678 nan 8.230 nan 0.000 0.447 286 N N -0.404 118.253 118.700 -0.071 0.000 2.433 286 N HA 0.516 5.256 4.740 0.001 0.000 0.270 286 N C 0.086 175.581 175.510 -0.025 0.000 1.354 286 N CA 0.461 53.484 53.050 -0.046 0.000 0.889 286 N CB 1.021 39.476 38.487 -0.053 0.000 1.285 286 N HN 0.190 nan 8.380 nan 0.000 0.503 287 G N -0.749 108.041 108.800 -0.016 0.000 2.466 287 G HA2 -0.163 3.797 3.960 0.001 0.000 0.316 287 G HA3 -0.163 3.797 3.960 0.001 0.000 0.316 287 G C -0.556 174.355 174.900 0.018 0.000 1.270 287 G CA -0.913 44.191 45.100 0.007 0.000 0.982 287 G HN 0.093 nan 8.290 nan 0.000 0.506 288 S N -0.930 114.793 115.700 0.037 0.000 2.596 288 S HA 0.432 4.902 4.470 0.001 0.000 0.260 288 S C 0.655 175.289 174.600 0.057 0.000 1.336 288 S CA -0.339 57.894 58.200 0.056 0.000 0.993 288 S CB 0.662 63.904 63.200 0.069 0.000 0.923 288 S HN 0.854 nan 8.310 nan 0.000 0.567 289 L N 3.734 124.999 121.223 0.069 0.000 2.499 289 L HA 0.252 4.593 4.340 0.001 0.000 0.273 289 L C -1.582 175.320 176.870 0.054 0.000 1.195 289 L CA -1.059 53.825 54.840 0.073 0.000 0.882 289 L CB -0.423 41.666 42.059 0.051 0.000 1.133 289 L HN 0.444 nan 8.230 nan 0.000 0.483 290 P HA 0.269 nan 4.420 nan 0.000 0.276 290 P C -0.899 176.415 177.300 0.024 0.000 1.261 290 P CA -0.664 62.471 63.100 0.059 0.000 0.800 290 P CB 0.325 32.087 31.700 0.104 0.000 1.066 291 K N -0.403 120.011 120.400 0.024 0.000 2.414 291 K HA 0.406 4.727 4.320 0.001 0.000 0.272 291 K C 1.234 177.834 176.600 0.000 0.000 0.993 291 K CA 0.205 56.495 56.287 0.006 0.000 0.964 291 K CB -1.310 31.198 32.500 0.013 0.000 0.925 291 K HN 0.972 nan 8.250 nan 0.000 0.487 292 G N -0.996 107.786 108.800 -0.029 0.000 2.179 292 G HA2 -0.139 3.822 3.960 0.001 0.000 0.260 292 G HA3 -0.139 3.822 3.960 0.001 0.000 0.260 292 G C -0.008 174.826 174.900 -0.111 0.000 0.977 292 G CA 0.291 45.367 45.100 -0.040 0.000 0.641 292 G HN 1.634 nan 8.290 nan 0.000 0.533 293 V N 0.401 120.211 119.914 -0.174 0.000 2.447 293 V HA 0.685 4.805 4.120 0.001 0.000 0.292 293 V C -0.797 175.113 176.094 -0.306 0.000 1.021 293 V CA -1.196 60.867 62.300 -0.395 0.000 0.850 293 V CB 1.768 33.260 31.823 -0.552 0.000 1.005 293 V HN 0.206 nan 8.190 nan 0.000 0.426 294 E N 2.861 122.872 120.200 -0.316 0.000 2.238 294 E HA 0.798 5.148 4.350 0.001 0.000 0.267 294 E C -0.360 176.088 176.600 -0.254 0.000 0.887 294 E CA -0.588 55.685 56.400 -0.211 0.000 0.769 294 E CB 2.646 32.266 29.700 -0.133 0.000 1.187 294 E HN 0.797 nan 8.360 nan 0.000 0.416 295 A N 2.720 125.443 122.820 -0.161 0.000 2.288 295 A HA 0.491 4.811 4.320 0.001 0.000 0.320 295 A C -0.414 177.157 177.584 -0.022 0.000 1.217 295 A CA -0.509 51.445 52.037 -0.139 0.000 0.840 295 A CB 0.858 19.866 19.000 0.013 0.000 1.179 295 A HN 0.478 nan 8.150 nan 0.000 0.504 296 Q N 2.296 122.079 119.800 -0.029 0.000 2.347 296 Q HA 0.281 4.622 4.340 0.001 0.000 0.271 296 Q C -0.855 175.179 176.000 0.057 0.000 1.064 296 Q CA -0.736 55.084 55.803 0.028 0.000 0.800 296 Q CB 1.041 29.777 28.738 -0.004 0.000 1.304 296 Q HN 0.803 nan 8.270 nan 0.000 0.438 297 N N 3.322 122.084 118.700 0.104 0.000 2.699 297 N HA -0.285 4.456 4.740 0.001 0.000 0.256 297 N C 0.150 175.645 175.510 -0.024 0.000 0.993 297 N CA 1.679 54.780 53.050 0.084 0.000 0.759 297 N CB -0.896 37.620 38.487 0.049 0.000 0.906 297 N HN 0.976 nan 8.380 nan 0.000 0.541 298 R N -3.628 116.888 120.500 0.027 0.000 3.728 298 R HA -0.241 4.100 4.340 0.001 0.000 0.478 298 R C -0.512 175.878 176.300 0.150 0.000 0.932 298 R CA 1.933 57.897 56.100 -0.228 0.000 1.317 298 R CB -2.203 27.407 30.300 -1.150 0.000 1.987 298 R HN 0.491 nan 8.270 nan 0.000 0.509 299 T N 0.219 114.828 114.554 0.091 0.000 2.829 299 T HA 0.607 4.958 4.350 0.001 0.000 0.280 299 T C -0.654 173.870 174.700 -0.293 0.000 0.999 299 T CA -0.744 61.350 62.100 -0.010 0.000 0.983 299 T CB 1.687 70.534 68.868 -0.035 0.000 0.968 299 T HN 0.280 nan 8.240 nan 0.000 0.446 300 L N 5.090 125.925 121.223 -0.646 0.000 2.294 300 L HA 0.746 5.087 4.340 0.001 0.000 0.283 300 L C -0.417 176.111 176.870 -0.570 0.000 1.015 300 L CA -0.463 53.796 54.840 -0.969 0.000 0.831 300 L CB 0.194 41.175 42.059 -1.797 0.000 1.217 300 L HN 0.852 nan 8.230 nan 0.000 0.420 301 F N 3.729 123.396 119.950 -0.472 0.000 2.404 301 F HA 0.606 5.134 4.527 0.001 0.000 0.339 301 F C -0.754 174.777 175.800 -0.447 0.000 1.105 301 F CA -0.809 57.010 58.000 -0.302 0.000 1.087 301 F CB 0.637 39.520 39.000 -0.196 0.000 1.143 301 F HN 0.443 nan 8.300 nan 0.000 0.491 302 F N 3.213 122.989 119.950 -0.289 0.000 2.300 302 F HA 0.489 5.017 4.527 0.001 0.000 0.364 302 F C 0.675 176.333 175.800 -0.236 0.000 1.090 302 F CA -0.829 57.003 58.000 -0.280 0.000 1.200 302 F CB 0.463 39.229 39.000 -0.390 0.000 1.493 302 F HN 0.810 nan 8.300 nan 0.000 0.518 303 K N 2.194 122.543 120.400 -0.085 0.000 2.298 303 K HA 0.684 5.004 4.320 0.001 0.000 0.280 303 K C 0.642 177.212 176.600 -0.050 0.000 1.032 303 K CA 0.096 56.339 56.287 -0.074 0.000 0.958 303 K CB 0.245 32.696 32.500 -0.081 0.000 0.978 303 K HN 1.170 nan 8.250 nan 0.000 0.472 304 G N 2.135 110.903 108.800 -0.053 0.000 2.699 304 G HA2 -0.061 3.900 3.960 0.001 0.000 0.686 304 G HA3 -0.061 3.900 3.960 0.001 0.000 0.686 304 G C -2.694 172.179 174.900 -0.045 0.000 1.301 304 G CA -0.468 44.608 45.100 -0.040 0.000 0.816 304 G HN 0.837 nan 8.290 nan 0.000 0.595 305 P HA 0.173 nan 4.420 nan 0.000 0.263 305 P C 0.418 177.693 177.300 -0.041 0.000 1.175 305 P CA 0.284 63.364 63.100 -0.034 0.000 0.761 305 P CB 0.478 32.167 31.700 -0.018 0.000 0.794 306 I N 3.416 123.947 120.570 -0.066 0.000 2.581 306 I HA 0.134 4.305 4.170 0.001 0.000 0.288 306 I C 1.232 177.315 176.117 -0.057 0.000 1.047 306 I CA -0.009 61.246 61.300 -0.076 0.000 1.374 306 I CB 0.432 38.348 38.000 -0.140 0.000 1.423 306 I HN 0.543 nan 8.210 nan 0.000 0.549 307 N N 3.369 122.046 118.700 -0.038 0.000 2.774 307 N HA 0.148 4.889 4.740 0.001 0.000 0.264 307 N C -0.152 175.348 175.510 -0.017 0.000 1.415 307 N CA -0.711 52.297 53.050 -0.070 0.000 0.815 307 N CB 0.966 39.455 38.487 0.004 0.000 1.514 307 N HN 0.296 nan 8.380 nan 0.000 0.523 308 Y N 0.496 120.842 120.300 0.076 0.000 2.333 308 Y HA -0.154 4.397 4.550 0.001 0.000 0.290 308 Y C 2.948 178.894 175.900 0.077 0.000 1.144 308 Y CA 1.679 59.824 58.100 0.075 0.000 1.228 308 Y CB -0.378 38.117 38.460 0.059 0.000 0.985 308 Y HN 0.736 nan 8.280 nan 0.000 0.542 309 S N -0.203 115.629 115.700 0.219 0.000 2.442 309 S HA -0.129 4.342 4.470 0.001 0.000 0.236 309 S C 1.660 176.365 174.600 0.174 0.000 1.007 309 S CA 0.981 59.280 58.200 0.164 0.000 0.965 309 S CB -0.500 62.778 63.200 0.129 0.000 0.773 309 S HN 0.526 nan 8.310 nan 0.000 0.504 310 L N 1.028 122.372 121.223 0.202 0.000 2.446 310 L HA 0.357 4.697 4.340 0.001 0.000 0.219 310 L C 1.450 178.504 176.870 0.307 0.000 1.116 310 L CA 0.057 55.072 54.840 0.292 0.000 0.844 310 L CB -0.703 41.521 42.059 0.275 0.000 0.970 310 L HN 0.320 nan 8.230 nan 0.000 0.457 311 A N 0.521 123.464 122.820 0.204 0.000 2.531 311 A HA 0.471 4.791 4.320 0.001 0.000 0.236 311 A C 0.701 178.328 177.584 0.070 0.000 1.062 311 A CA 0.939 53.057 52.037 0.135 0.000 0.760 311 A CB -0.115 18.960 19.000 0.125 0.000 0.995 311 A HN 0.376 nan 8.150 nan 0.000 0.501 312 G N -0.199 108.592 108.800 -0.015 0.000 2.344 312 G HA2 0.460 4.420 3.960 0.001 0.000 0.282 312 G HA3 0.460 4.420 3.960 0.001 0.000 0.282 312 G C -0.833 173.943 174.900 -0.207 0.000 1.281 312 G CA -0.044 44.968 45.100 -0.147 0.000 0.877 312 G HN 0.954 nan 8.290 nan 0.000 0.494 313 T N 1.020 115.406 114.554 -0.280 0.000 2.770 313 T HA 0.603 4.954 4.350 0.001 0.000 0.283 313 T C -1.272 173.259 174.700 -0.282 0.000 0.988 313 T CA 0.045 62.029 62.100 -0.193 0.000 0.957 313 T CB 0.709 69.512 68.868 -0.107 0.000 0.930 313 T HN 0.352 nan 8.240 nan 0.000 0.443 314 Y N 2.688 123.025 120.300 0.061 0.000 2.342 314 Y HA 0.606 5.157 4.550 0.001 0.000 0.334 314 Y C 0.407 176.425 175.900 0.198 0.000 1.067 314 Y CA -0.991 57.222 58.100 0.188 0.000 1.128 314 Y CB 0.910 39.548 38.460 0.297 0.000 1.200 314 Y HN 0.469 nan 8.280 nan 0.000 0.464 315 I N 2.890 123.647 120.570 0.311 0.000 2.569 315 I HA 0.405 4.576 4.170 0.001 0.000 0.296 315 I C -1.018 175.023 176.117 -0.127 0.000 1.028 315 I CA -0.793 60.557 61.300 0.084 0.000 1.082 315 I CB 1.819 39.827 38.000 0.014 0.000 1.264 315 I HN 0.572 nan 8.210 nan 0.000 0.429 316 c N 5.395 123.770 118.600 -0.376 0.000 2.369 316 c HA 0.465 5.036 4.570 0.001 0.000 0.322 316 c C -0.512 173.381 174.090 -0.330 0.000 1.258 316 c CA -0.333 55.563 56.329 -0.721 0.000 1.487 316 c CB 0.674 42.502 42.510 -1.137 0.000 2.165 316 c HN 0.809 nan 8.230 nan 0.000 0.483 317 E N 4.352 124.406 120.200 -0.244 0.000 2.102 317 E HA 0.541 4.892 4.350 0.001 0.000 0.263 317 E C -0.358 176.181 176.600 -0.102 0.000 0.894 317 E CA -0.148 56.190 56.400 -0.105 0.000 0.746 317 E CB 1.533 31.225 29.700 -0.013 0.000 1.129 317 E HN 0.799 nan 8.360 nan 0.000 0.416 318 A N 2.984 125.728 122.820 -0.127 0.000 2.306 318 A HA 0.617 4.938 4.320 0.001 0.000 0.314 318 A C -0.167 177.286 177.584 -0.219 0.000 1.164 318 A CA -0.392 51.493 52.037 -0.253 0.000 0.822 318 A CB 1.059 19.941 19.000 -0.197 0.000 1.130 318 A HN 0.464 nan 8.150 nan 0.000 0.496 319 T N 2.919 117.297 114.554 -0.294 0.000 2.881 319 T HA 0.555 4.906 4.350 0.001 0.000 0.290 319 T C -0.402 174.180 174.700 -0.196 0.000 1.000 319 T CA -0.792 61.193 62.100 -0.192 0.000 0.978 319 T CB 1.170 69.949 68.868 -0.147 0.000 0.997 319 T HN 0.918 nan 8.240 nan 0.000 0.443 320 N N 2.335 120.949 118.700 -0.143 0.000 3.038 320 N HA 0.495 5.236 4.740 0.001 0.000 0.307 320 N C -2.685 172.765 175.510 -0.101 0.000 1.441 320 N CA -2.102 50.869 53.050 -0.132 0.000 0.772 320 N CB 0.545 38.944 38.487 -0.146 0.000 1.651 320 N HN 0.060 nan 8.380 nan 0.000 0.593 321 P HA 0.077 nan 4.420 nan 0.000 0.225 321 P C 1.016 178.276 177.300 -0.065 0.000 1.148 321 P CA 0.784 63.841 63.100 -0.072 0.000 0.779 321 P CB 0.245 31.904 31.700 -0.069 0.000 0.780 322 I N -2.571 117.953 120.570 -0.076 0.000 2.867 322 I HA 0.242 4.413 4.170 0.001 0.000 0.265 322 I C 1.353 177.443 176.117 -0.044 0.000 1.162 322 I CA 0.903 62.169 61.300 -0.057 0.000 1.471 322 I CB -0.958 37.005 38.000 -0.063 0.000 1.123 322 I HN -0.043 nan 8.210 nan 0.000 0.440 323 G N -0.150 108.618 108.800 -0.053 0.000 2.315 323 G HA2 0.291 4.252 3.960 0.001 0.000 0.294 323 G HA3 0.291 4.252 3.960 0.001 0.000 0.294 323 G C -1.259 173.609 174.900 -0.054 0.000 1.300 323 G CA -0.525 44.549 45.100 -0.044 0.000 0.843 323 G HN -0.109 nan 8.290 nan 0.000 0.527 324 T N 0.870 115.397 114.554 -0.045 0.000 2.855 324 T HA 0.860 5.210 4.350 0.001 0.000 0.281 324 T C -0.235 174.443 174.700 -0.036 0.000 1.007 324 T CA -0.561 61.509 62.100 -0.051 0.000 1.009 324 T CB 1.616 70.456 68.868 -0.047 0.000 0.983 324 T HN 0.540 nan 8.240 nan 0.000 0.455 325 R N 0.898 121.374 120.500 -0.041 0.000 2.734 325 R HA 0.709 5.050 4.340 0.001 0.000 0.271 325 R C -1.124 175.153 176.300 -0.039 0.000 1.021 325 R CA -0.723 55.360 56.100 -0.029 0.000 0.893 325 R CB 2.020 32.311 30.300 -0.015 0.000 1.244 325 R HN 0.839 nan 8.270 nan 0.000 0.464 326 S N -1.004 114.677 115.700 -0.033 0.000 2.595 326 S HA 0.902 5.373 4.470 0.001 0.000 0.281 326 S C -0.448 174.129 174.600 -0.039 0.000 1.117 326 S CA -0.559 57.612 58.200 -0.048 0.000 0.873 326 S CB 2.692 65.867 63.200 -0.042 0.000 1.108 326 S HN 0.746 nan 8.310 nan 0.000 0.477 327 G N 0.534 109.301 108.800 -0.054 0.000 2.660 327 G HA2 0.694 4.655 3.960 0.001 0.000 0.294 327 G HA3 0.694 4.655 3.960 0.001 0.000 0.294 327 G C -1.730 173.157 174.900 -0.022 0.000 1.369 327 G CA -0.931 44.151 45.100 -0.030 0.000 0.912 327 G HN 1.014 nan 8.290 nan 0.000 0.479 328 Q N -1.456 118.351 119.800 0.012 0.000 2.456 328 Q HA 0.748 5.089 4.340 0.001 0.000 0.284 328 Q C -1.258 174.777 176.000 0.059 0.000 1.061 328 Q CA -1.205 54.624 55.803 0.045 0.000 0.799 328 Q CB 2.617 31.368 28.738 0.022 0.000 1.445 328 Q HN 1.086 nan 8.270 nan 0.000 0.411 329 V N -2.417 117.548 119.914 0.085 0.000 2.709 329 V HA 0.529 4.650 4.120 0.001 0.000 0.308 329 V C -0.685 175.383 176.094 -0.044 0.000 1.062 329 V CA -0.914 61.400 62.300 0.024 0.000 0.901 329 V CB 1.673 33.508 31.823 0.021 0.000 1.003 329 V HN 0.974 nan 8.190 nan 0.000 0.425 330 E N 2.615 122.760 120.200 -0.092 0.000 2.217 330 E HA 0.428 4.778 4.350 0.001 0.000 0.279 330 E C -0.945 175.417 176.600 -0.396 0.000 1.068 330 E CA -0.281 56.028 56.400 -0.153 0.000 0.882 330 E CB 1.332 30.981 29.700 -0.085 0.000 1.039 330 E HN 0.723 nan 8.360 nan 0.000 0.418 331 V N 6.832 126.461 119.914 -0.474 0.000 2.294 331 V HA 0.125 4.246 4.120 0.001 0.000 0.272 331 V C -0.172 175.632 176.094 -0.485 0.000 1.027 331 V CA -0.927 60.791 62.300 -0.970 0.000 0.823 331 V CB 0.507 31.913 31.823 -0.696 0.000 1.030 331 V HN 0.638 nan 8.190 nan 0.000 0.457 332 N N 5.559 124.056 118.700 -0.338 0.000 2.473 332 N HA 0.372 5.113 4.740 0.001 0.000 0.291 332 N C -0.935 174.661 175.510 0.144 0.000 1.083 332 N CA -0.639 52.409 53.050 -0.004 0.000 0.951 332 N CB 1.871 40.401 38.487 0.071 0.000 1.164 332 N HN 0.269 nan 8.380 nan 0.000 0.480 333 I N 1.702 122.384 120.570 0.186 0.000 2.336 333 I HA 0.209 4.380 4.170 0.001 0.000 0.292 333 I C 1.352 177.617 176.117 0.246 0.000 0.991 333 I CA -0.339 61.100 61.300 0.232 0.000 1.227 333 I CB 0.699 38.817 38.000 0.196 0.000 1.366 333 I HN 0.811 nan 8.210 nan 0.000 0.466 334 T N 2.208 116.892 114.554 0.217 0.000 2.920 334 T HA 0.399 4.750 4.350 0.001 0.000 0.292 334 T C 0.218 175.027 174.700 0.182 0.000 1.093 334 T CA -0.439 61.784 62.100 0.206 0.000 0.944 334 T CB 1.552 70.529 68.868 0.183 0.000 1.605 334 T HN 0.614 nan 8.240 nan 0.000 0.590 335 E N -0.018 120.284 120.200 0.170 0.000 4.139 335 E HA 0.526 4.877 4.350 0.001 0.000 0.227 335 E C -0.871 175.778 176.600 0.082 0.000 1.187 335 E CA -0.623 55.851 56.400 0.124 0.000 1.324 335 E CB 0.094 29.881 29.700 0.146 0.000 1.207 335 E HN 0.896 nan 8.360 nan 0.000 0.422 336 A N 0.000 122.885 122.820 0.109 0.000 2.254 336 A HA 0.000 4.321 4.320 0.001 0.000 0.244 336 A CA 0.000 52.044 52.037 0.012 0.000 0.836 336 A CB 0.000 19.043 19.000 0.072 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486