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 3g6l_1_A DATA FIRST_RESID 39 DATA SEQUENCE TGSINAVYFT NWGIYGRNFQ PADLQASKIL HVLYSFMNLR VDGTVYSGDT DATA SEQUENCE YADLEKHYSD DSWNDIGTNA YGCVKQLYKL KKANRSLKIM LSIGGWTWST DATA SEQUENCE NFPAAASTEA TRATFAKTAV EFMKDWGFDG IDVDWEYPAS ETDANNMVLL DATA SEQUENCE LQRVRQELDS YSATYANGYH FQLSIAAPAG PSHYNVLKLA QLGSVLDNIN DATA SEQUENCE LMAYDYAGSW DSVSGHQTNL YPSTSNPSST PFSTKAAVDA YIAAGVPASK DATA SEQUENCE IILGMPIYGR AFVGTDGPGK PYSTIGEGSW ESGIWDYKVL PKAGATVITD DATA SEQUENCE SAAGATYSYD SSSRTMISYD TPDMVRTKVS YAKGLGLGGS MFWEASADKT DATA SEQUENCE GSDSLIGTAL SSMGSHDSTQ NCLSYPNSKF DNIKNSLS 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.703 174.700 0.005 0.000 1.109 39 T CA 0.000 62.102 62.100 0.002 0.000 1.349 39 T CB 0.000 68.872 68.868 0.006 0.000 0.612 40 G N 2.052 110.860 108.800 0.014 0.000 2.660 40 G HA2 0.076 4.387 3.960 0.584 0.000 0.215 40 G HA3 0.076 4.387 3.960 0.584 0.000 0.215 40 G C -0.635 174.278 174.900 0.020 0.000 1.345 40 G CA -0.116 44.999 45.100 0.026 0.000 0.877 40 G HN 1.177 nan 8.290 nan 0.000 0.549 41 S N -0.602 115.121 115.700 0.039 0.000 2.566 41 S HA 0.703 5.524 4.470 0.584 0.000 0.298 41 S C 0.560 175.183 174.600 0.039 0.000 1.083 41 S CA -0.669 57.557 58.200 0.043 0.000 0.978 41 S CB 1.477 64.719 63.200 0.070 0.000 1.073 41 S HN 0.675 nan 8.310 nan 0.000 0.491 42 I N 2.595 123.187 120.570 0.036 0.000 2.588 42 I HA 0.124 4.644 4.170 0.584 0.000 0.283 42 I C 0.468 176.666 176.117 0.135 0.000 1.119 42 I CA 0.348 61.680 61.300 0.054 0.000 1.419 42 I CB 0.276 38.261 38.000 -0.025 0.000 1.394 42 I HN 0.625 nan 8.210 nan 0.000 0.562 43 N N 5.179 124.025 118.700 0.243 0.000 2.648 43 N HA 0.463 5.553 4.740 0.584 0.000 0.261 43 N C -1.066 174.636 175.510 0.320 0.000 1.138 43 N CA -0.300 52.944 53.050 0.324 0.000 0.804 43 N CB 1.161 39.892 38.487 0.407 0.000 1.237 43 N HN 0.725 nan 8.380 nan 0.000 0.532 44 A N 2.246 125.208 122.820 0.237 0.000 2.312 44 A HA 0.706 5.376 4.320 0.584 0.000 0.326 44 A C -0.559 177.164 177.584 0.233 0.000 1.172 44 A CA -0.377 51.774 52.037 0.189 0.000 0.821 44 A CB 1.310 20.332 19.000 0.037 0.000 1.166 44 A HN 0.311 nan 8.150 nan 0.000 0.493 45 V N 2.576 122.590 119.914 0.168 0.000 2.623 45 V HA 0.251 4.721 4.120 0.584 0.000 0.304 45 V C -1.311 174.833 176.094 0.084 0.000 1.054 45 V CA -0.455 61.962 62.300 0.194 0.000 0.882 45 V CB 1.494 33.422 31.823 0.175 0.000 1.002 45 V HN 0.829 nan 8.190 nan 0.000 0.424 46 Y N 4.329 124.695 120.300 0.110 0.000 2.377 46 Y HA 0.408 5.306 4.550 0.580 0.000 0.330 46 Y C -0.208 175.586 175.900 -0.176 0.000 1.108 46 Y CA 0.306 58.394 58.100 -0.021 0.000 1.308 46 Y CB 0.899 39.345 38.460 -0.022 0.000 1.216 46 Y HN 0.621 nan 8.280 nan 0.000 0.518 47 F N 3.909 123.748 119.950 -0.185 0.000 2.539 47 F HA 0.393 5.269 4.527 0.583 0.000 0.328 47 F C -0.417 175.087 175.800 -0.493 0.000 1.148 47 F CA -0.767 57.070 58.000 -0.271 0.000 0.940 47 F CB 1.043 40.004 39.000 -0.066 0.000 1.194 47 F HN 0.459 nan 8.300 nan 0.000 0.438 48 T N 1.927 115.834 114.554 -1.078 0.000 2.845 48 T HA 0.172 4.872 4.350 0.584 0.000 0.288 48 T C 0.889 174.939 174.700 -1.084 0.000 0.980 48 T CA -0.606 60.651 62.100 -1.404 0.000 1.071 48 T CB 1.146 68.535 68.868 -2.465 0.000 0.941 48 T HN 0.691 nan 8.240 nan 0.000 0.487 49 N N 1.855 120.153 118.700 -0.670 0.000 2.453 49 N HA -0.092 4.998 4.740 0.584 0.000 0.183 49 N C 1.189 176.655 175.510 -0.074 0.000 1.041 49 N CA 0.820 53.759 53.050 -0.185 0.000 0.900 49 N CB -0.675 37.795 38.487 -0.028 0.000 0.961 49 N HN 0.974 nan 8.380 nan 0.000 0.443 50 W N -0.621 120.628 121.300 -0.086 0.000 3.256 50 W HA 0.579 5.587 4.660 0.580 0.000 0.269 50 W C 1.524 177.958 176.519 -0.141 0.000 1.310 50 W CA -0.366 56.997 57.345 0.030 0.000 1.673 50 W CB -0.623 28.902 29.460 0.109 0.000 1.115 50 W HN -0.045 nan 8.180 nan 0.000 0.686 51 G N 2.685 111.096 108.800 -0.648 0.000 2.535 51 G HA2 -0.227 4.083 3.960 0.584 0.000 0.218 51 G HA3 -0.227 4.083 3.960 0.584 0.000 0.218 51 G C 1.378 176.083 174.900 -0.325 0.000 1.122 51 G CA 1.136 45.882 45.100 -0.590 0.000 0.769 51 G HN 0.645 nan 8.290 nan 0.000 0.549 52 I N -3.541 116.823 120.570 -0.343 0.000 3.111 52 I HA 0.181 4.701 4.170 0.584 0.000 0.272 52 I C 1.732 177.682 176.117 -0.279 0.000 1.268 52 I CA 0.074 61.193 61.300 -0.302 0.000 1.467 52 I CB -0.160 37.642 38.000 -0.330 0.000 1.087 52 I HN 0.033 nan 8.210 nan 0.000 0.467 53 Y N 1.982 122.310 120.300 0.047 0.000 2.926 53 Y HA 0.422 5.322 4.550 0.583 0.000 0.207 53 Y C 2.683 178.602 175.900 0.032 0.000 0.927 53 Y CA 0.975 59.114 58.100 0.066 0.000 1.055 53 Y CB -1.362 37.156 38.460 0.097 0.000 1.056 53 Y HN -0.104 nan 8.280 nan 0.000 0.462 54 G N 0.031 108.961 108.800 0.217 0.000 2.442 54 G HA2 -0.231 4.079 3.960 0.584 0.000 0.219 54 G HA3 -0.231 4.079 3.960 0.584 0.000 0.219 54 G C 1.520 176.445 174.900 0.043 0.000 1.141 54 G CA 0.941 46.150 45.100 0.180 0.000 0.763 54 G HN 0.306 nan 8.290 nan 0.000 0.554 55 R N -0.435 119.852 120.500 -0.355 0.000 2.235 55 R HA 0.022 4.712 4.340 0.584 0.000 0.213 55 R C 1.107 177.397 176.300 -0.017 0.000 1.059 55 R CA 0.446 56.314 56.100 -0.388 0.000 0.997 55 R CB -0.148 29.745 30.300 -0.679 0.000 0.884 55 R HN 0.317 nan 8.270 nan 0.000 0.462 56 N N -0.010 118.704 118.700 0.023 0.000 2.727 56 N HA -0.255 4.835 4.740 0.584 0.000 0.249 56 N C -1.559 174.013 175.510 0.104 0.000 1.048 56 N CA 0.570 53.666 53.050 0.075 0.000 0.714 56 N CB -1.155 37.400 38.487 0.112 0.000 0.959 56 N HN 0.227 nan 8.380 nan 0.000 0.544 57 F N 1.220 121.100 119.950 -0.117 0.000 2.403 57 F HA 0.467 5.346 4.527 0.587 0.000 0.355 57 F C -0.085 175.690 175.800 -0.042 0.000 1.119 57 F CA -0.616 57.316 58.000 -0.114 0.000 1.007 57 F CB 0.875 39.729 39.000 -0.244 0.000 1.194 57 F HN -0.010 nan 8.300 nan 0.000 0.443 58 Q N 6.585 126.197 119.800 -0.313 0.000 2.204 58 Q HA 0.369 5.060 4.340 0.584 0.000 0.254 58 Q C -2.021 173.880 176.000 -0.165 0.000 0.981 58 Q CA -2.269 53.495 55.803 -0.066 0.000 0.897 58 Q CB 0.976 29.703 28.738 -0.018 0.000 1.273 58 Q HN 0.342 nan 8.270 nan 0.000 0.464 59 P HA -0.167 nan 4.420 nan 0.000 0.216 59 P C 0.754 177.817 177.300 -0.395 0.000 1.150 59 P CA 2.120 64.930 63.100 -0.484 0.000 0.843 59 P CB 0.147 31.473 31.700 -0.623 0.000 0.787 60 A N -0.382 122.208 122.820 -0.383 0.000 2.125 60 A HA -0.171 4.500 4.320 0.584 0.000 0.219 60 A C 1.562 178.985 177.584 -0.268 0.000 1.156 60 A CA 1.635 53.487 52.037 -0.308 0.000 0.671 60 A CB -1.106 17.723 19.000 -0.285 0.000 0.794 60 A HN 0.114 nan 8.150 nan 0.000 0.459 61 D N -0.320 119.857 120.400 -0.371 0.000 2.347 61 D HA 0.099 5.089 4.640 0.584 0.000 0.213 61 D C 0.590 176.769 176.300 -0.201 0.000 0.985 61 D CA 0.108 53.889 54.000 -0.365 0.000 0.879 61 D CB -0.226 40.162 40.800 -0.687 0.000 0.919 61 D HN 0.412 nan 8.370 nan 0.000 0.526 62 L N 1.226 122.357 121.223 -0.153 0.000 2.506 62 L HA -0.027 4.664 4.340 0.584 0.000 0.281 62 L C 0.926 177.786 176.870 -0.016 0.000 1.228 62 L CA 0.253 55.115 54.840 0.037 0.000 0.850 62 L CB 0.362 42.420 42.059 -0.003 0.000 1.110 62 L HN -0.181 nan 8.230 nan 0.000 0.496 63 Q N 2.672 122.479 119.800 0.012 0.000 3.026 63 Q HA 0.102 4.792 4.340 0.584 0.000 0.258 63 Q C 1.062 177.027 176.000 -0.058 0.000 1.388 63 Q CA -0.033 55.751 55.803 -0.032 0.000 1.000 63 Q CB 0.524 29.242 28.738 -0.033 0.000 1.634 63 Q HN 0.806 nan 8.270 nan 0.000 0.571 64 A N 1.349 124.125 122.820 -0.073 0.000 2.076 64 A HA -0.199 4.471 4.320 0.584 0.000 0.220 64 A C 2.173 179.709 177.584 -0.080 0.000 1.160 64 A CA 1.871 53.858 52.037 -0.084 0.000 0.653 64 A CB -0.173 18.759 19.000 -0.113 0.000 0.801 64 A HN 0.620 nan 8.150 nan 0.000 0.455 65 S N -1.139 114.506 115.700 -0.092 0.000 2.562 65 S HA 0.071 4.892 4.470 0.584 0.000 0.221 65 S C 1.209 175.678 174.600 -0.220 0.000 0.975 65 S CA 0.795 58.931 58.200 -0.106 0.000 0.918 65 S CB -0.095 63.056 63.200 -0.081 0.000 0.772 65 S HN 0.610 nan 8.310 nan 0.000 0.531 66 K N 0.329 120.577 120.400 -0.254 0.000 2.374 66 K HA 0.421 5.092 4.320 0.584 0.000 0.202 66 K C -0.496 175.831 176.600 -0.456 0.000 1.040 66 K CA -0.010 56.032 56.287 -0.410 0.000 1.085 66 K CB 0.595 32.977 32.500 -0.197 0.000 0.873 66 K HN 0.413 nan 8.250 nan 0.000 0.539 67 I N 2.347 122.805 120.570 -0.186 0.000 2.433 67 I HA 0.090 4.611 4.170 0.584 0.000 0.292 67 I C 0.607 177.056 176.117 0.554 0.000 1.001 67 I CA -0.681 60.723 61.300 0.174 0.000 1.119 67 I CB 1.592 39.646 38.000 0.091 0.000 1.289 67 I HN -0.104 nan 8.210 nan 0.000 0.438 68 L N 2.900 124.429 121.223 0.511 0.000 2.463 68 L HA 0.373 5.063 4.340 0.584 0.000 0.219 68 L C 0.122 176.927 176.870 -0.107 0.000 1.088 68 L CA 0.553 55.441 54.840 0.081 0.000 0.849 68 L CB -1.185 40.698 42.059 -0.294 0.000 1.012 68 L HN 0.476 nan 8.230 nan 0.000 0.468 69 H N -0.538 118.564 119.070 0.053 0.000 3.018 69 H HA 0.671 5.579 4.556 0.587 0.000 0.334 69 H C -1.152 174.172 175.328 -0.007 0.000 0.983 69 H CA -0.682 55.372 56.048 0.011 0.000 1.363 69 H CB 1.886 31.657 29.762 0.016 0.000 1.668 69 H HN -0.158 nan 8.280 nan 0.000 0.513 70 V N 4.988 124.914 119.914 0.021 0.000 2.406 70 V HA 0.148 4.619 4.120 0.584 0.000 0.272 70 V C 0.200 176.278 176.094 -0.027 0.000 1.043 70 V CA -0.543 61.744 62.300 -0.022 0.000 0.915 70 V CB 0.751 32.497 31.823 -0.128 0.000 0.988 70 V HN 0.616 nan 8.190 nan 0.000 0.466 71 L N 6.238 127.415 121.223 -0.077 0.000 2.358 71 L HA 0.312 5.002 4.340 0.584 0.000 0.274 71 L C -0.310 176.558 176.870 -0.003 0.000 1.136 71 L CA -0.387 54.359 54.840 -0.156 0.000 0.970 71 L CB -0.291 41.336 42.059 -0.721 0.000 1.314 71 L HN 0.594 nan 8.230 nan 0.000 0.427 72 Y N 2.815 123.113 120.300 -0.002 0.000 2.587 72 Y HA 0.157 5.058 4.550 0.584 0.000 0.344 72 Y C 0.235 176.225 175.900 0.150 0.000 1.061 72 Y CA 0.073 58.229 58.100 0.094 0.000 1.370 72 Y CB 0.428 38.964 38.460 0.127 0.000 1.163 72 Y HN 0.457 nan 8.280 nan 0.000 0.527 73 S N 6.134 121.535 115.700 -0.497 0.000 2.526 73 S HA 0.642 5.462 4.470 0.584 0.000 0.293 73 S C -1.396 172.957 174.600 -0.412 0.000 1.092 73 S CA -0.584 57.248 58.200 -0.614 0.000 0.980 73 S CB 1.137 63.593 63.200 -1.241 0.000 1.048 73 S HN 0.446 nan 8.310 nan 0.000 0.483 74 F N 1.652 121.758 119.950 0.259 0.000 2.561 74 F HA 0.580 5.454 4.527 0.579 0.000 0.321 74 F C 0.271 176.308 175.800 0.395 0.000 1.065 74 F CA -1.167 57.031 58.000 0.331 0.000 0.934 74 F CB 1.146 40.353 39.000 0.345 0.000 1.215 74 F HN 0.249 nan 8.300 nan 0.000 0.471 75 M N 1.573 121.486 119.600 0.521 0.000 2.255 75 M HA 0.243 5.073 4.480 0.584 0.000 0.336 75 M C -0.096 176.319 176.300 0.190 0.000 1.135 75 M CA -0.295 55.139 55.300 0.223 0.000 1.145 75 M CB 0.754 33.336 32.600 -0.030 0.000 1.473 75 M HN 0.504 nan 8.290 nan 0.000 0.462 76 N N 1.489 119.959 118.700 -0.384 0.000 2.502 76 N HA 0.845 5.936 4.740 0.584 0.000 0.280 76 N C -1.522 173.566 175.510 -0.704 0.000 1.223 76 N CA -0.514 52.057 53.050 -0.799 0.000 0.966 76 N CB 1.376 38.839 38.487 -1.706 0.000 1.203 76 N HN 0.677 nan 8.380 nan 0.000 0.565 77 L N -1.918 118.996 121.223 -0.516 0.000 2.472 77 L HA 0.677 5.367 4.340 0.584 0.000 0.260 77 L C -0.630 176.208 176.870 -0.053 0.000 0.963 77 L CA -1.069 53.651 54.840 -0.201 0.000 0.829 77 L CB 2.041 43.942 42.059 -0.264 0.000 1.348 77 L HN 0.279 nan 8.230 nan 0.000 0.408 78 R N 1.255 121.802 120.500 0.078 0.000 2.528 78 R HA 0.411 5.102 4.340 0.584 0.000 0.271 78 R C 0.926 177.195 176.300 -0.053 0.000 1.056 78 R CA -0.704 55.403 56.100 0.010 0.000 1.117 78 R CB 1.859 32.158 30.300 -0.002 0.000 1.085 78 R HN 0.636 nan 8.270 nan 0.000 0.530 79 V N 1.291 121.164 119.914 -0.067 0.000 2.546 79 V HA -0.269 4.201 4.120 0.584 0.000 0.254 79 V C 1.625 177.695 176.094 -0.041 0.000 1.076 79 V CA 2.297 64.556 62.300 -0.069 0.000 1.087 79 V CB -0.797 30.992 31.823 -0.056 0.000 0.674 79 V HN 0.854 nan 8.190 nan 0.000 0.470 80 D N -0.224 120.162 120.400 -0.023 0.000 2.349 80 D HA 0.191 5.181 4.640 0.584 0.000 0.224 80 D C 1.554 177.870 176.300 0.027 0.000 1.029 80 D CA 0.902 54.900 54.000 -0.004 0.000 0.879 80 D CB 0.242 41.036 40.800 -0.010 0.000 0.906 80 D HN 0.489 nan 8.370 nan 0.000 0.528 81 G N -0.628 108.199 108.800 0.044 0.000 2.194 81 G HA2 -0.245 4.065 3.960 0.584 0.000 0.236 81 G HA3 -0.245 4.065 3.960 0.584 0.000 0.236 81 G C 0.376 175.366 174.900 0.149 0.000 0.987 81 G CA 0.136 45.322 45.100 0.144 0.000 0.635 81 G HN 0.417 nan 8.290 nan 0.000 0.520 82 T N 2.004 116.602 114.554 0.074 0.000 2.784 82 T HA 0.435 5.135 4.350 0.584 0.000 0.291 82 T C 0.687 175.465 174.700 0.129 0.000 0.942 82 T CA 0.114 62.254 62.100 0.066 0.000 1.161 82 T CB 1.776 70.668 68.868 0.038 0.000 0.885 82 T HN 0.420 nan 8.240 nan 0.000 0.534 83 V N 6.091 126.040 119.914 0.059 0.000 2.546 83 V HA 0.470 4.941 4.120 0.584 0.000 0.284 83 V C -0.289 176.005 176.094 0.334 0.000 1.050 83 V CA -0.464 61.861 62.300 0.042 0.000 0.981 83 V CB -0.075 31.664 31.823 -0.140 0.000 0.990 83 V HN 0.873 nan 8.190 nan 0.000 0.474 84 Y N 1.466 121.774 120.300 0.012 0.000 2.597 84 Y HA 0.668 5.569 4.550 0.585 0.000 0.340 84 Y C -0.094 175.706 175.900 -0.166 0.000 1.097 84 Y CA -1.221 56.904 58.100 0.042 0.000 1.037 84 Y CB 1.460 39.958 38.460 0.064 0.000 1.305 84 Y HN 0.437 nan 8.280 nan 0.000 0.463 85 S N 0.598 116.256 115.700 -0.070 0.000 2.525 85 S HA 0.257 5.077 4.470 0.584 0.000 0.285 85 S C 1.126 175.797 174.600 0.117 0.000 1.283 85 S CA 0.332 58.553 58.200 0.035 0.000 1.072 85 S CB 0.177 63.534 63.200 0.262 0.000 0.867 85 S HN 1.165 nan 8.310 nan 0.000 0.492 86 G N 2.598 111.467 108.800 0.114 0.000 2.920 86 G HA2 0.124 4.434 3.960 0.584 0.000 0.208 86 G HA3 0.124 4.434 3.960 0.584 0.000 0.208 86 G C 0.019 175.119 174.900 0.332 0.000 1.159 86 G CA 0.117 45.334 45.100 0.195 0.000 0.784 86 G HN 0.746 nan 8.290 nan 0.000 0.535 87 D N -0.648 119.954 120.400 0.337 0.000 2.491 87 D HA 0.032 5.022 4.640 0.584 0.000 0.232 87 D C 1.425 177.921 176.300 0.328 0.000 1.334 87 D CA 0.104 54.317 54.000 0.357 0.000 0.909 87 D CB 0.046 41.104 40.800 0.431 0.000 1.513 87 D HN 0.039 nan 8.370 nan 0.000 0.514 88 T N -0.183 114.552 114.554 0.302 0.000 2.995 88 T HA -0.142 4.559 4.350 0.584 0.000 0.269 88 T C 1.810 176.653 174.700 0.238 0.000 1.091 88 T CA 0.676 62.931 62.100 0.259 0.000 1.128 88 T CB -0.361 68.665 68.868 0.264 0.000 0.891 88 T HN 0.395 nan 8.240 nan 0.000 0.492 89 Y N 2.480 122.894 120.300 0.190 0.000 2.181 89 Y HA 0.131 5.031 4.550 0.583 0.000 0.288 89 Y C 2.666 178.665 175.900 0.165 0.000 1.146 89 Y CA 0.960 59.170 58.100 0.184 0.000 1.164 89 Y CB -0.783 37.806 38.460 0.214 0.000 0.982 89 Y HN 0.272 nan 8.280 nan 0.000 0.515 90 A N -0.100 122.832 122.820 0.185 0.000 1.898 90 A HA -0.100 4.571 4.320 0.584 0.000 0.214 90 A C 1.884 179.479 177.584 0.018 0.000 1.183 90 A CA 1.661 53.731 52.037 0.056 0.000 0.622 90 A CB -0.697 18.430 19.000 0.211 0.000 0.824 90 A HN 0.502 nan 8.150 nan 0.000 0.444 91 D N -0.435 119.999 120.400 0.056 0.000 2.117 91 D HA -0.034 4.957 4.640 0.584 0.000 0.198 91 D C 1.468 177.515 176.300 -0.422 0.000 0.982 91 D CA 1.318 55.234 54.000 -0.140 0.000 0.828 91 D CB 0.005 40.708 40.800 -0.162 0.000 0.967 91 D HN 0.447 nan 8.370 nan 0.000 0.464 92 L N -0.918 120.131 121.223 -0.290 0.000 3.284 92 L HA 0.226 4.916 4.340 0.584 0.000 0.294 92 L C 1.328 178.124 176.870 -0.123 0.000 1.183 92 L CA 0.059 54.687 54.840 -0.354 0.000 1.056 92 L CB 0.873 42.710 42.059 -0.371 0.000 1.513 92 L HN -0.208 nan 8.230 nan 0.000 0.601 93 E N -0.009 120.162 120.200 -0.049 0.000 2.399 93 E HA 0.078 4.779 4.350 0.584 0.000 0.205 93 E C 0.518 177.141 176.600 0.039 0.000 0.906 93 E CA -0.210 56.258 56.400 0.115 0.000 0.998 93 E CB 0.871 30.721 29.700 0.250 0.000 1.002 93 E HN 0.077 nan 8.360 nan 0.000 0.501 94 K N 1.759 121.908 120.400 -0.419 0.000 2.447 94 K HA 0.006 4.676 4.320 0.584 0.000 0.281 94 K C -1.000 175.487 176.600 -0.188 0.000 1.031 94 K CA 0.131 56.079 56.287 -0.566 0.000 1.019 94 K CB 0.284 32.232 32.500 -0.920 0.000 0.918 94 K HN -0.028 nan 8.250 nan 0.000 0.476 95 H N 3.021 121.890 119.070 -0.336 0.000 2.552 95 H HA 0.177 5.083 4.556 0.584 0.000 0.311 95 H C -0.793 174.320 175.328 -0.359 0.000 1.071 95 H CA -0.170 55.615 56.048 -0.438 0.000 1.307 95 H CB 0.290 29.501 29.762 -0.918 0.000 1.416 95 H HN 0.425 nan 8.280 nan 0.000 0.464 96 Y N 0.165 120.350 120.300 -0.192 0.000 2.289 96 Y HA 0.018 4.919 4.550 0.583 0.000 0.332 96 Y C 1.957 177.779 175.900 -0.130 0.000 1.324 96 Y CA 0.014 58.036 58.100 -0.129 0.000 1.478 96 Y CB 0.790 39.168 38.460 -0.136 0.000 1.378 96 Y HN 0.672 nan 8.280 nan 0.000 0.558 97 S N -0.905 114.834 115.700 0.065 0.000 2.442 97 S HA -0.198 4.623 4.470 0.584 0.000 0.236 97 S C 1.074 175.662 174.600 -0.021 0.000 1.007 97 S CA 1.354 59.559 58.200 0.009 0.000 0.965 97 S CB -0.470 62.743 63.200 0.023 0.000 0.773 97 S HN 0.835 nan 8.310 nan 0.000 0.504 98 D N 1.302 121.691 120.400 -0.019 0.000 2.312 98 D HA -0.038 4.952 4.640 0.584 0.000 0.211 98 D C -0.416 175.837 176.300 -0.079 0.000 0.964 98 D CA 0.338 54.311 54.000 -0.045 0.000 0.877 98 D CB -0.442 40.327 40.800 -0.052 0.000 0.924 98 D HN 0.274 nan 8.370 nan 0.000 0.515 99 D N 1.014 121.333 120.400 -0.136 0.000 2.264 99 D HA 0.157 5.148 4.640 0.584 0.000 0.250 99 D C -0.236 175.875 176.300 -0.315 0.000 1.113 99 D CA -0.142 53.706 54.000 -0.253 0.000 0.871 99 D CB 1.890 42.363 40.800 -0.545 0.000 1.167 99 D HN -0.031 nan 8.370 nan 0.000 0.447 100 S N 1.652 117.217 115.700 -0.226 0.000 2.616 100 S HA 0.229 5.049 4.470 0.584 0.000 0.277 100 S C 0.304 174.779 174.600 -0.208 0.000 1.234 100 S CA -0.683 57.414 58.200 -0.172 0.000 1.028 100 S CB 0.647 63.839 63.200 -0.014 0.000 0.988 100 S HN 0.542 nan 8.310 nan 0.000 0.522 101 W N 2.122 123.435 121.300 0.021 0.000 3.197 101 W HA 0.314 5.324 4.660 0.584 0.000 0.274 101 W C 0.917 177.443 176.519 0.011 0.000 1.297 101 W CA -0.404 56.909 57.345 -0.053 0.000 1.662 101 W CB 0.018 29.402 29.460 -0.126 0.000 1.106 101 W HN 0.676 nan 8.180 nan 0.000 0.663 102 N N -0.213 118.622 118.700 0.225 0.000 2.365 102 N HA 0.010 5.100 4.740 0.584 0.000 0.257 102 N C -0.806 174.787 175.510 0.137 0.000 1.287 102 N CA -0.313 52.838 53.050 0.169 0.000 0.882 102 N CB 0.298 38.866 38.487 0.134 0.000 1.250 102 N HN -0.199 nan 8.380 nan 0.000 0.507 103 D N 1.289 121.784 120.400 0.158 0.000 2.515 103 D HA -0.071 4.919 4.640 0.584 0.000 0.232 103 D C 0.236 176.608 176.300 0.121 0.000 1.157 103 D CA 0.459 54.543 54.000 0.141 0.000 0.871 103 D CB 1.077 41.996 40.800 0.199 0.000 1.200 103 D HN 0.185 nan 8.370 nan 0.000 0.466 104 I N 1.328 121.948 120.570 0.084 0.000 2.517 104 I HA 0.307 4.828 4.170 0.584 0.000 0.285 104 I C 0.997 177.156 176.117 0.070 0.000 1.106 104 I CA 1.083 62.423 61.300 0.068 0.000 1.402 104 I CB -0.276 37.751 38.000 0.046 0.000 1.399 104 I HN 0.591 nan 8.210 nan 0.000 0.535 105 G N 4.337 113.182 108.800 0.075 0.000 2.428 105 G HA2 -0.140 4.171 3.960 0.584 0.000 0.202 105 G HA3 -0.140 4.171 3.960 0.584 0.000 0.202 105 G C -0.441 174.518 174.900 0.098 0.000 1.247 105 G CA -0.377 44.762 45.100 0.066 0.000 1.020 105 G HN 0.643 nan 8.290 nan 0.000 0.529 106 T N 2.434 117.041 114.554 0.089 0.000 2.771 106 T HA 0.674 5.374 4.350 0.584 0.000 0.281 106 T C -0.084 174.747 174.700 0.218 0.000 0.982 106 T CA -0.553 61.632 62.100 0.141 0.000 0.978 106 T CB 0.883 69.787 68.868 0.061 0.000 0.930 106 T HN 0.629 nan 8.240 nan 0.000 0.447 107 N N 0.972 119.840 118.700 0.280 0.000 2.284 107 N HA 0.648 5.739 4.740 0.584 0.000 0.289 107 N C -1.087 174.228 175.510 -0.324 0.000 1.179 107 N CA -0.665 52.403 53.050 0.029 0.000 0.774 107 N CB 2.396 40.805 38.487 -0.129 0.000 1.548 107 N HN 0.647 nan 8.380 nan 0.000 0.473 108 A N 0.952 123.227 122.820 -0.909 0.000 2.312 108 A HA 0.744 5.415 4.320 0.584 0.000 0.326 108 A C -1.211 175.564 177.584 -1.349 0.000 1.172 108 A CA -0.120 51.170 52.037 -1.245 0.000 0.821 108 A CB 0.512 18.648 19.000 -1.440 0.000 1.166 108 A HN 0.683 nan 8.150 nan 0.000 0.493 109 Y N 1.012 121.017 120.300 -0.492 0.000 3.321 109 Y HA 0.645 5.545 4.550 0.584 0.000 0.273 109 Y C 1.528 177.201 175.900 -0.378 0.000 2.038 109 Y CA -0.065 57.774 58.100 -0.434 0.000 0.871 109 Y CB -0.298 37.845 38.460 -0.530 0.000 1.458 109 Y HN 1.333 nan 8.280 nan 0.000 0.600 110 G N 0.336 109.096 108.800 -0.066 0.000 2.581 110 G HA2 -0.305 4.005 3.960 0.584 0.000 0.289 110 G HA3 -0.305 4.005 3.960 0.584 0.000 0.289 110 G C 0.895 175.730 174.900 -0.107 0.000 1.303 110 G CA 0.142 45.190 45.100 -0.087 0.000 0.931 110 G HN 0.846 nan 8.290 nan 0.000 0.555 111 C N -0.763 118.456 119.300 -0.134 0.000 2.432 111 C HA 0.082 4.892 4.460 0.584 0.000 0.280 111 C C 3.093 177.825 174.990 -0.430 0.000 1.353 111 C CA 0.965 59.843 59.018 -0.233 0.000 1.766 111 C CB -1.434 26.284 27.740 -0.037 0.000 1.924 111 C HN 0.545 nan 8.230 nan 0.000 0.509 112 V N 1.388 120.996 119.914 -0.510 0.000 2.255 112 V HA -0.277 4.193 4.120 0.584 0.000 0.247 112 V C 2.613 178.492 176.094 -0.359 0.000 1.051 112 V CA 2.311 64.302 62.300 -0.515 0.000 1.018 112 V CB -0.608 30.680 31.823 -0.892 0.000 0.641 112 V HN 0.592 nan 8.190 nan 0.000 0.445 113 K N -0.788 119.364 120.400 -0.413 0.000 2.097 113 K HA -0.207 4.464 4.320 0.584 0.000 0.205 113 K C 2.255 178.696 176.600 -0.264 0.000 1.050 113 K CA 1.270 57.353 56.287 -0.339 0.000 0.938 113 K CB -0.081 32.177 32.500 -0.403 0.000 0.718 113 K HN 0.374 nan 8.250 nan 0.000 0.442 114 Q N 0.636 120.226 119.800 -0.350 0.000 2.124 114 Q HA -0.112 4.578 4.340 0.584 0.000 0.202 114 Q C 2.190 177.973 176.000 -0.361 0.000 0.977 114 Q CA 1.180 56.733 55.803 -0.416 0.000 0.850 114 Q CB -0.127 28.242 28.738 -0.614 0.000 0.901 114 Q HN 0.391 nan 8.270 nan 0.000 0.429 115 L N -1.078 119.924 121.223 -0.368 0.000 2.179 115 L HA -0.125 4.565 4.340 0.584 0.000 0.208 115 L C 2.234 178.944 176.870 -0.266 0.000 1.096 115 L CA 0.698 55.309 54.840 -0.382 0.000 0.779 115 L CB -0.379 41.377 42.059 -0.505 0.000 0.922 115 L HN 0.144 nan 8.230 nan 0.000 0.443 116 Y N 0.902 121.043 120.300 -0.266 0.000 2.242 116 Y HA -0.275 4.625 4.550 0.584 0.000 0.291 116 Y C 2.666 178.462 175.900 -0.173 0.000 1.137 116 Y CA 1.637 59.622 58.100 -0.192 0.000 1.181 116 Y CB 0.088 38.440 38.460 -0.180 0.000 0.989 116 Y HN -0.008 nan 8.280 nan 0.000 0.527 117 K N 0.202 120.579 120.400 -0.038 0.000 2.044 117 K HA -0.218 4.452 4.320 0.584 0.000 0.210 117 K C 1.898 178.399 176.600 -0.165 0.000 1.049 117 K CA 2.055 58.289 56.287 -0.089 0.000 0.927 117 K CB -0.406 32.013 32.500 -0.135 0.000 0.713 117 K HN 0.391 nan 8.250 nan 0.000 0.443 118 L N 0.476 121.570 121.223 -0.214 0.000 2.056 118 L HA -0.176 4.514 4.340 0.584 0.000 0.207 118 L C 2.464 179.202 176.870 -0.221 0.000 1.078 118 L CA 1.290 56.002 54.840 -0.213 0.000 0.749 118 L CB -0.376 41.538 42.059 -0.242 0.000 0.901 118 L HN 0.178 nan 8.230 nan 0.000 0.433 119 K N 0.427 120.648 120.400 -0.299 0.000 2.044 119 K HA -0.239 4.431 4.320 0.584 0.000 0.210 119 K C 2.160 178.588 176.600 -0.287 0.000 1.049 119 K CA 1.684 57.768 56.287 -0.338 0.000 0.927 119 K CB -0.094 32.078 32.500 -0.547 0.000 0.713 119 K HN 0.245 nan 8.250 nan 0.000 0.443 120 K N -0.132 120.089 120.400 -0.298 0.000 2.063 120 K HA -0.145 4.525 4.320 0.584 0.000 0.208 120 K C 2.014 178.546 176.600 -0.114 0.000 1.048 120 K CA 1.451 57.633 56.287 -0.174 0.000 0.928 120 K CB -0.081 32.360 32.500 -0.098 0.000 0.713 120 K HN 0.155 nan 8.250 nan 0.000 0.442 121 A N 0.604 123.355 122.820 -0.115 0.000 2.132 121 A HA 0.020 4.690 4.320 0.584 0.000 0.213 121 A C 0.477 178.014 177.584 -0.079 0.000 1.154 121 A CA 0.459 52.444 52.037 -0.086 0.000 0.753 121 A CB 0.213 19.160 19.000 -0.088 0.000 0.826 121 A HN 0.137 nan 8.150 nan 0.000 0.469 122 N N 0.056 118.699 118.700 -0.095 0.000 2.617 122 N HA 0.213 5.303 4.740 0.584 0.000 0.263 122 N C 0.060 175.527 175.510 -0.071 0.000 1.074 122 N CA -0.403 52.606 53.050 -0.070 0.000 0.841 122 N CB 1.119 39.566 38.487 -0.066 0.000 1.221 122 N HN 0.134 nan 8.380 nan 0.000 0.529 123 R N 0.088 120.557 120.500 -0.051 0.000 2.189 123 R HA 0.066 4.756 4.340 0.584 0.000 0.218 123 R C 0.954 177.230 176.300 -0.040 0.000 1.074 123 R CA 0.534 56.602 56.100 -0.053 0.000 0.991 123 R CB -0.133 30.146 30.300 -0.035 0.000 0.883 123 R HN 0.257 nan 8.270 nan 0.000 0.457 124 S N 0.969 116.660 115.700 -0.015 0.000 2.603 124 S HA 0.042 4.863 4.470 0.584 0.000 0.220 124 S C 0.551 175.121 174.600 -0.050 0.000 0.967 124 S CA -0.196 57.992 58.200 -0.020 0.000 0.920 124 S CB -0.063 63.163 63.200 0.043 0.000 0.773 124 S HN 0.075 nan 8.310 nan 0.000 0.529 125 L N 2.790 123.976 121.223 -0.061 0.000 2.282 125 L HA 0.391 5.082 4.340 0.584 0.000 0.287 125 L C -0.563 176.209 176.870 -0.162 0.000 1.075 125 L CA -0.154 54.630 54.840 -0.093 0.000 0.839 125 L CB 0.225 42.225 42.059 -0.099 0.000 1.219 125 L HN -0.197 nan 8.230 nan 0.000 0.434 126 K N 5.376 125.639 120.400 -0.229 0.000 2.172 126 K HA 0.524 5.194 4.320 0.584 0.000 0.276 126 K C -0.791 175.688 176.600 -0.202 0.000 1.013 126 K CA -0.292 55.864 56.287 -0.217 0.000 0.913 126 K CB 1.232 33.537 32.500 -0.326 0.000 1.055 126 K HN 0.440 nan 8.250 nan 0.000 0.461 127 I N 4.223 124.666 120.570 -0.211 0.000 2.339 127 I HA 0.281 4.801 4.170 0.584 0.000 0.290 127 I C -0.446 175.543 176.117 -0.215 0.000 0.994 127 I CA -0.568 60.492 61.300 -0.400 0.000 1.191 127 I CB 1.055 38.520 38.000 -0.892 0.000 1.343 127 I HN 0.484 nan 8.210 nan 0.000 0.458 128 M N 6.700 126.262 119.600 -0.063 0.000 2.238 128 M HA 0.334 5.165 4.480 0.584 0.000 0.350 128 M C -0.484 176.004 176.300 0.313 0.000 1.138 128 M CA -0.991 54.412 55.300 0.173 0.000 1.040 128 M CB 1.935 34.647 32.600 0.187 0.000 1.639 128 M HN 0.330 nan 8.290 nan 0.000 0.451 129 L N 3.596 125.104 121.223 0.475 0.000 2.312 129 L HA 0.281 4.971 4.340 0.584 0.000 0.287 129 L C -0.311 176.805 176.870 0.409 0.000 1.091 129 L CA 0.421 55.591 54.840 0.550 0.000 0.846 129 L CB 0.240 42.533 42.059 0.390 0.000 1.219 129 L HN 0.640 nan 8.230 nan 0.000 0.439 130 S N 6.422 122.381 115.700 0.432 0.000 2.465 130 S HA 0.563 5.383 4.470 0.584 0.000 0.279 130 S C -0.092 174.892 174.600 0.640 0.000 1.201 130 S CA -0.311 58.198 58.200 0.515 0.000 1.053 130 S CB 0.431 63.953 63.200 0.536 0.000 0.953 130 S HN 0.493 nan 8.310 nan 0.000 0.488 131 I N 2.736 123.672 120.570 0.610 0.000 2.378 131 I HA 0.655 5.175 4.170 0.584 0.000 0.291 131 I C 0.926 177.380 176.117 0.561 0.000 0.992 131 I CA -0.164 61.459 61.300 0.538 0.000 1.154 131 I CB 1.336 39.625 38.000 0.482 0.000 1.315 131 I HN 0.871 nan 8.210 nan 0.000 0.448 132 G N 4.269 113.279 108.800 0.350 0.000 2.936 132 G HA2 0.284 4.595 3.960 0.584 0.000 0.237 132 G HA3 0.284 4.595 3.960 0.584 0.000 0.237 132 G C 0.177 174.858 174.900 -0.364 0.000 1.403 132 G CA 0.038 45.268 45.100 0.218 0.000 1.011 132 G HN 1.715 nan 8.290 nan 0.000 0.568 133 G N -2.217 106.334 108.800 -0.415 0.000 2.603 133 G HA2 0.122 4.433 3.960 0.584 0.000 0.686 133 G HA3 0.122 4.433 3.960 0.584 0.000 0.686 133 G C 0.678 175.386 174.900 -0.320 0.000 1.286 133 G CA 0.490 45.109 45.100 -0.802 0.000 0.871 133 G HN 2.015 nan 8.290 nan 0.000 0.568 134 W N -0.004 121.028 121.300 -0.445 0.000 2.325 134 W HA -0.170 4.847 4.660 0.594 0.000 0.299 134 W C 1.927 178.303 176.519 -0.239 0.000 1.215 134 W CA 2.557 59.704 57.345 -0.330 0.000 1.244 134 W CB -0.420 28.853 29.460 -0.311 0.000 1.140 134 W HN 0.601 nan 8.180 nan 0.000 0.523 135 T N -1.000 113.441 114.554 -0.188 0.000 3.009 135 T HA -0.095 4.605 4.350 0.584 0.000 0.258 135 T C 0.310 174.998 174.700 -0.021 0.000 1.063 135 T CA 0.795 62.771 62.100 -0.207 0.000 1.139 135 T CB -0.336 68.323 68.868 -0.349 0.000 0.890 135 T HN 0.026 nan 8.240 nan 0.000 0.471 136 W N 1.751 122.929 121.300 -0.204 0.000 2.410 136 W HA 0.584 5.596 4.660 0.587 0.000 0.400 136 W C 0.871 177.269 176.519 -0.202 0.000 0.777 136 W CA -1.397 55.830 57.345 -0.197 0.000 2.632 136 W CB -0.694 28.651 29.460 -0.192 0.000 1.504 136 W HN 0.090 nan 8.180 nan 0.000 0.757 137 S N -0.884 114.834 115.700 0.030 0.000 2.539 137 S HA -0.077 4.743 4.470 0.584 0.000 0.221 137 S C 2.001 176.605 174.600 0.008 0.000 0.987 137 S CA 0.809 59.078 58.200 0.114 0.000 0.929 137 S CB 0.315 63.593 63.200 0.130 0.000 0.832 137 S HN 0.340 nan 8.310 nan 0.000 0.492 138 T N 0.012 114.530 114.554 -0.061 0.000 2.995 138 T HA 0.049 4.749 4.350 0.584 0.000 0.269 138 T C 1.045 175.684 174.700 -0.102 0.000 1.091 138 T CA 1.026 63.088 62.100 -0.063 0.000 1.128 138 T CB -0.448 68.386 68.868 -0.057 0.000 0.891 138 T HN 0.366 nan 8.240 nan 0.000 0.492 139 N N -0.620 117.967 118.700 -0.189 0.000 2.336 139 N HA 0.307 5.397 4.740 0.584 0.000 0.189 139 N C 0.904 176.219 175.510 -0.326 0.000 1.113 139 N CA -0.124 52.792 53.050 -0.224 0.000 0.858 139 N CB -0.115 38.236 38.487 -0.228 0.000 0.970 139 N HN 0.311 nan 8.380 nan 0.000 0.471 140 F N 1.725 121.373 119.950 -0.504 0.000 2.102 140 F HA -0.073 4.806 4.527 0.586 0.000 0.298 140 F C -0.569 174.614 175.800 -1.029 0.000 1.105 140 F CA 0.943 58.346 58.000 -0.995 0.000 1.239 140 F CB -0.800 37.099 39.000 -1.835 0.000 0.991 140 F HN 0.042 nan 8.300 nan 0.000 0.474 141 P HA -0.241 nan 4.420 nan 0.000 0.215 141 P C 1.303 178.567 177.300 -0.060 0.000 1.157 141 P CA 2.331 65.399 63.100 -0.052 0.000 0.874 141 P CB -0.191 31.601 31.700 0.153 0.000 0.790 142 A N -0.280 122.491 122.820 -0.083 0.000 1.897 142 A HA -0.030 4.641 4.320 0.584 0.000 0.215 142 A C 2.317 179.859 177.584 -0.070 0.000 1.181 142 A CA 1.843 53.848 52.037 -0.053 0.000 0.620 142 A CB -1.590 17.379 19.000 -0.052 0.000 0.821 142 A HN 0.176 nan 8.150 nan 0.000 0.443 143 A N -0.259 122.482 122.820 -0.133 0.000 1.978 143 A HA 0.169 4.840 4.320 0.584 0.000 0.220 143 A C 2.244 179.775 177.584 -0.089 0.000 1.170 143 A CA 1.928 53.903 52.037 -0.102 0.000 0.636 143 A CB -0.679 18.230 19.000 -0.151 0.000 0.810 143 A HN 1.085 nan 8.150 nan 0.000 0.448 144 A N -0.138 122.605 122.820 -0.129 0.000 2.275 144 A HA 0.232 4.902 4.320 0.584 0.000 0.212 144 A C 2.165 179.772 177.584 0.038 0.000 1.201 144 A CA 1.206 53.219 52.037 -0.041 0.000 0.843 144 A CB -0.563 18.452 19.000 0.026 0.000 0.873 144 A HN 0.823 nan 8.150 nan 0.000 0.492 145 S N -0.247 115.467 115.700 0.025 0.000 2.406 145 S HA 0.012 4.832 4.470 0.584 0.000 0.228 145 S C 1.045 175.669 174.600 0.041 0.000 1.020 145 S CA 1.141 59.368 58.200 0.044 0.000 0.965 145 S CB -0.636 62.583 63.200 0.032 0.000 0.798 145 S HN 0.817 nan 8.310 nan 0.000 0.488 146 T N -2.355 112.220 114.554 0.035 0.000 2.901 146 T HA 0.469 5.169 4.350 0.584 0.000 0.293 146 T C 0.512 175.236 174.700 0.040 0.000 1.084 146 T CA -0.545 61.576 62.100 0.034 0.000 1.008 146 T CB 1.750 70.634 68.868 0.027 0.000 1.170 146 T HN 0.041 nan 8.240 nan 0.000 0.509 147 E N 0.851 121.075 120.200 0.038 0.000 2.119 147 E HA -0.361 4.339 4.350 0.584 0.000 0.221 147 E C 2.087 178.713 176.600 0.044 0.000 1.062 147 E CA 2.470 58.894 56.400 0.040 0.000 0.894 147 E CB -0.700 29.020 29.700 0.033 0.000 0.785 147 E HN 0.820 nan 8.360 nan 0.000 0.472 148 A N 0.107 122.950 122.820 0.037 0.000 1.873 148 A HA -0.179 4.492 4.320 0.584 0.000 0.215 148 A C 2.448 180.060 177.584 0.047 0.000 1.186 148 A CA 3.019 55.078 52.037 0.036 0.000 0.616 148 A CB -1.162 17.853 19.000 0.025 0.000 0.823 148 A HN 0.596 nan 8.150 nan 0.000 0.442 149 T N -2.099 112.482 114.554 0.046 0.000 2.867 149 T HA -0.112 4.588 4.350 0.584 0.000 0.268 149 T C 1.939 176.698 174.700 0.099 0.000 1.057 149 T CA 1.280 63.414 62.100 0.057 0.000 1.136 149 T CB -0.316 68.571 68.868 0.033 0.000 0.874 149 T HN 0.508 nan 8.240 nan 0.000 0.466 150 R N 1.082 121.635 120.500 0.087 0.000 2.075 150 R HA 0.283 4.973 4.340 0.584 0.000 0.226 150 R C 3.048 179.444 176.300 0.159 0.000 1.114 150 R CA 1.053 57.221 56.100 0.115 0.000 0.972 150 R CB -0.623 29.724 30.300 0.079 0.000 0.869 150 R HN 0.502 nan 8.270 nan 0.000 0.437 151 A N 0.679 123.565 122.820 0.111 0.000 1.902 151 A HA -0.158 4.512 4.320 0.584 0.000 0.217 151 A C 2.159 179.802 177.584 0.098 0.000 1.181 151 A CA 1.953 54.049 52.037 0.099 0.000 0.623 151 A CB -0.857 18.183 19.000 0.066 0.000 0.818 151 A HN 0.252 nan 8.150 nan 0.000 0.443 152 T N -0.840 113.768 114.554 0.091 0.000 2.684 152 T HA -0.151 4.550 4.350 0.584 0.000 0.267 152 T C 1.600 176.354 174.700 0.090 0.000 1.036 152 T CA 1.573 63.712 62.100 0.066 0.000 1.148 152 T CB -0.433 68.466 68.868 0.052 0.000 0.863 152 T HN 0.471 nan 8.240 nan 0.000 0.436 153 F N 2.136 122.098 119.950 0.020 0.000 2.069 153 F HA -0.125 4.752 4.527 0.583 0.000 0.298 153 F C 2.511 178.338 175.800 0.045 0.000 1.113 153 F CA 1.410 59.433 58.000 0.038 0.000 1.214 153 F CB -0.669 38.367 39.000 0.060 0.000 0.978 153 F HN 0.149 nan 8.300 nan 0.000 0.474 154 A N 0.102 123.100 122.820 0.297 0.000 1.883 154 A HA -0.260 4.411 4.320 0.584 0.000 0.217 154 A C 2.222 179.810 177.584 0.007 0.000 1.186 154 A CA 2.215 54.361 52.037 0.181 0.000 0.624 154 A CB -0.818 18.295 19.000 0.187 0.000 0.822 154 A HN 0.493 nan 8.150 nan 0.000 0.444 155 K N -0.814 119.584 120.400 -0.005 0.000 2.026 155 K HA -0.121 4.550 4.320 0.584 0.000 0.208 155 K C 2.341 178.841 176.600 -0.166 0.000 1.048 155 K CA 1.925 58.175 56.287 -0.062 0.000 0.929 155 K CB -0.461 32.017 32.500 -0.038 0.000 0.713 155 K HN 0.745 nan 8.250 nan 0.000 0.439 156 T N -0.660 113.781 114.554 -0.189 0.000 2.788 156 T HA -0.085 4.615 4.350 0.584 0.000 0.268 156 T C 2.106 176.606 174.700 -0.333 0.000 1.044 156 T CA 1.109 63.031 62.100 -0.296 0.000 1.139 156 T CB -0.314 68.437 68.868 -0.195 0.000 0.867 156 T HN 0.174 nan 8.240 nan 0.000 0.454 157 A N 1.099 123.751 122.820 -0.281 0.000 1.897 157 A HA 0.145 4.815 4.320 0.584 0.000 0.215 157 A C 2.626 180.096 177.584 -0.189 0.000 1.181 157 A CA 1.357 53.265 52.037 -0.215 0.000 0.620 157 A CB -0.987 17.800 19.000 -0.356 0.000 0.821 157 A HN 0.401 nan 8.150 nan 0.000 0.443 158 V N 0.117 119.905 119.914 -0.211 0.000 2.515 158 V HA -0.248 4.222 4.120 0.584 0.000 0.250 158 V C 2.435 178.293 176.094 -0.392 0.000 1.058 158 V CA 2.147 64.281 62.300 -0.277 0.000 1.064 158 V CB -0.708 30.989 31.823 -0.211 0.000 0.675 158 V HN 0.722 nan 8.190 nan 0.000 0.461 159 E N -0.099 119.862 120.200 -0.397 0.000 2.049 159 E HA -0.248 4.452 4.350 0.584 0.000 0.198 159 E C 2.121 178.382 176.600 -0.564 0.000 1.007 159 E CA 1.885 57.994 56.400 -0.485 0.000 0.809 159 E CB -0.164 29.202 29.700 -0.557 0.000 0.749 159 E HN 0.567 nan 8.360 nan 0.000 0.450 160 F N 0.588 120.209 119.950 -0.549 0.000 2.075 160 F HA -0.221 4.656 4.527 0.584 0.000 0.297 160 F C 2.605 177.900 175.800 -0.842 0.000 1.113 160 F CA 1.535 58.962 58.000 -0.956 0.000 1.218 160 F CB -0.735 37.532 39.000 -1.222 0.000 0.984 160 F HN 0.122 nan 8.300 nan 0.000 0.472 161 M N 0.949 120.314 119.600 -0.392 0.000 2.089 161 M HA -0.315 4.516 4.480 0.584 0.000 0.257 161 M C 2.147 178.280 176.300 -0.278 0.000 1.071 161 M CA 2.427 57.559 55.300 -0.281 0.000 1.096 161 M CB -0.284 32.198 32.600 -0.197 0.000 1.330 161 M HN 0.179 nan 8.290 nan 0.000 0.403 162 K N -1.029 119.139 120.400 -0.387 0.000 2.296 162 K HA -0.045 4.625 4.320 0.584 0.000 0.200 162 K C 1.172 177.725 176.600 -0.078 0.000 1.048 162 K CA 1.659 57.788 56.287 -0.263 0.000 0.966 162 K CB -0.358 31.726 32.500 -0.693 0.000 0.754 162 K HN 0.319 nan 8.250 nan 0.000 0.466 163 D N -0.186 120.140 120.400 -0.122 0.000 2.183 163 D HA -0.039 4.951 4.640 0.584 0.000 0.205 163 D C 0.889 177.353 176.300 0.272 0.000 0.962 163 D CA 0.801 54.854 54.000 0.088 0.000 0.849 163 D CB -0.083 40.789 40.800 0.120 0.000 0.978 163 D HN 0.314 nan 8.370 nan 0.000 0.488 164 W N 0.600 121.751 121.300 -0.249 0.000 3.003 164 W HA 0.328 5.337 4.660 0.582 0.000 0.257 164 W C 1.177 177.444 176.519 -0.419 0.000 1.308 164 W CA 0.484 57.565 57.345 -0.440 0.000 1.529 164 W CB -0.412 28.517 29.460 -0.884 0.000 1.115 164 W HN 0.033 nan 8.180 nan 0.000 0.659 165 G N 0.300 108.875 108.800 -0.376 0.000 2.248 165 G HA2 -0.273 4.037 3.960 0.584 0.000 0.263 165 G HA3 -0.273 4.037 3.960 0.584 0.000 0.263 165 G C -0.266 174.562 174.900 -0.120 0.000 1.082 165 G CA -0.481 44.051 45.100 -0.946 0.000 0.863 165 G HN -0.037 nan 8.290 nan 0.000 0.495 166 F N -0.212 119.627 119.950 -0.185 0.000 2.411 166 F HA 0.511 5.388 4.527 0.584 0.000 0.324 166 F C 1.289 177.264 175.800 0.292 0.000 1.086 166 F CA -1.504 56.537 58.000 0.068 0.000 1.028 166 F CB 0.866 39.921 39.000 0.091 0.000 1.284 166 F HN 0.057 nan 8.300 nan 0.000 0.501 167 D N -0.343 120.345 120.400 0.479 0.000 2.407 167 D HA 0.305 5.295 4.640 0.584 0.000 0.208 167 D C 0.755 177.430 176.300 0.625 0.000 1.083 167 D CA 0.475 54.843 54.000 0.612 0.000 0.844 167 D CB 1.415 42.430 40.800 0.359 0.000 0.967 167 D HN 0.619 nan 8.370 nan 0.000 0.506 168 G N 0.463 109.520 108.800 0.428 0.000 2.340 168 G HA2 0.449 4.759 3.960 0.584 0.000 0.299 168 G HA3 0.449 4.759 3.960 0.584 0.000 0.299 168 G C -1.927 173.142 174.900 0.282 0.000 1.291 168 G CA -0.802 44.500 45.100 0.337 0.000 0.841 168 G HN 0.001 nan 8.290 nan 0.000 0.500 169 I N 0.425 121.145 120.570 0.250 0.000 2.545 169 I HA 0.458 4.978 4.170 0.584 0.000 0.292 169 I C -1.410 174.871 176.117 0.274 0.000 1.040 169 I CA -0.580 60.874 61.300 0.256 0.000 1.068 169 I CB 2.451 40.586 38.000 0.225 0.000 1.251 169 I HN 0.509 nan 8.210 nan 0.000 0.424 170 D N 5.166 125.750 120.400 0.307 0.000 2.492 170 D HA 0.500 5.490 4.640 0.584 0.000 0.248 170 D C -1.361 175.168 176.300 0.381 0.000 1.101 170 D CA -0.291 53.893 54.000 0.307 0.000 0.840 170 D CB 1.833 42.803 40.800 0.284 0.000 1.209 170 D HN 0.114 nan 8.370 nan 0.000 0.524 171 V N 3.867 123.989 119.914 0.347 0.000 2.370 171 V HA 0.352 4.822 4.120 0.584 0.000 0.283 171 V C -0.629 175.629 176.094 0.273 0.000 1.023 171 V CA -0.686 61.839 62.300 0.374 0.000 0.857 171 V CB 1.617 33.628 31.823 0.313 0.000 0.985 171 V HN 0.536 nan 8.190 nan 0.000 0.443 172 D N 4.135 124.721 120.400 0.311 0.000 2.551 172 D HA 0.152 5.142 4.640 0.584 0.000 0.294 172 D C -0.645 175.679 176.300 0.040 0.000 1.201 172 D CA -0.228 53.892 54.000 0.198 0.000 0.941 172 D CB 0.511 41.487 40.800 0.294 0.000 0.995 172 D HN 0.550 nan 8.370 nan 0.000 0.502 173 W N 2.371 123.347 121.300 -0.541 0.000 2.387 173 W HA 0.282 5.294 4.660 0.586 0.000 0.310 173 W C -0.529 175.689 176.519 -0.502 0.000 1.181 173 W CA -0.825 56.007 57.345 -0.855 0.000 1.333 173 W CB 0.234 28.983 29.460 -1.186 0.000 1.286 173 W HN 0.148 nan 8.180 nan 0.000 0.455 174 E N 6.588 126.724 120.200 -0.107 0.000 2.489 174 E HA 0.210 4.911 4.350 0.584 0.000 0.232 174 E C -1.583 174.734 176.600 -0.472 0.000 0.990 174 E CA -0.420 55.455 56.400 -0.876 0.000 0.768 174 E CB 1.017 30.175 29.700 -0.903 0.000 1.270 174 E HN 0.242 nan 8.360 nan 0.000 0.423 175 Y N 0.110 120.377 120.300 -0.055 0.000 2.552 175 Y HA 0.274 5.173 4.550 0.583 0.000 0.337 175 Y C -2.460 173.244 175.900 -0.327 0.000 1.094 175 Y CA -2.583 55.368 58.100 -0.248 0.000 1.028 175 Y CB 1.528 39.739 38.460 -0.414 0.000 1.321 175 Y HN 0.282 nan 8.280 nan 0.000 0.456 176 P HA 0.120 nan 4.420 nan 0.000 0.264 176 P C -0.381 176.807 177.300 -0.186 0.000 1.183 176 P CA 0.617 63.286 63.100 -0.719 0.000 0.763 176 P CB 1.043 32.121 31.700 -1.036 0.000 0.807 177 A N 2.427 125.223 122.820 -0.041 0.000 1.999 177 A HA 0.193 4.864 4.320 0.584 0.000 0.200 177 A C 0.916 178.499 177.584 -0.002 0.000 1.363 177 A CA 0.780 52.832 52.037 0.025 0.000 0.844 177 A CB -0.493 18.555 19.000 0.080 0.000 0.954 177 A HN 0.558 nan 8.150 nan 0.000 0.481 178 S N -0.658 115.045 115.700 0.004 0.000 2.690 178 S HA 0.419 5.239 4.470 0.584 0.000 0.291 178 S C 0.612 175.197 174.600 -0.025 0.000 1.138 178 S CA 0.348 58.549 58.200 0.001 0.000 1.013 178 S CB 1.736 64.955 63.200 0.031 0.000 1.053 178 S HN 0.278 nan 8.310 nan 0.000 0.539 179 E N 1.490 121.678 120.200 -0.020 0.000 2.130 179 E HA -0.132 4.568 4.350 0.584 0.000 0.196 179 E C 1.649 178.242 176.600 -0.011 0.000 0.998 179 E CA 2.369 58.755 56.400 -0.024 0.000 0.806 179 E CB -0.983 28.707 29.700 -0.016 0.000 0.738 179 E HN 0.776 nan 8.360 nan 0.000 0.459 180 T N 0.894 115.455 114.554 0.012 0.000 2.652 180 T HA -0.178 4.523 4.350 0.584 0.000 0.267 180 T C 1.233 175.967 174.700 0.058 0.000 1.039 180 T CA 1.511 63.633 62.100 0.036 0.000 1.153 180 T CB -0.603 68.295 68.868 0.050 0.000 0.863 180 T HN 0.253 nan 8.240 nan 0.000 0.428 181 D N 1.268 121.711 120.400 0.071 0.000 2.133 181 D HA -0.119 4.871 4.640 0.584 0.000 0.192 181 D C 2.314 178.556 176.300 -0.098 0.000 1.001 181 D CA 1.511 55.565 54.000 0.089 0.000 0.844 181 D CB -0.575 40.233 40.800 0.014 0.000 0.944 181 D HN 0.432 nan 8.370 nan 0.000 0.447 182 A N 0.527 123.264 122.820 -0.138 0.000 1.902 182 A HA -0.201 4.469 4.320 0.584 0.000 0.217 182 A C 1.992 179.529 177.584 -0.078 0.000 1.181 182 A CA 1.780 53.718 52.037 -0.164 0.000 0.623 182 A CB -0.818 18.103 19.000 -0.131 0.000 0.818 182 A HN 0.298 nan 8.150 nan 0.000 0.443 183 N N 0.006 118.691 118.700 -0.026 0.000 2.216 183 N HA -0.122 4.968 4.740 0.584 0.000 0.183 183 N C 1.359 176.892 175.510 0.037 0.000 1.017 183 N CA 1.046 54.099 53.050 0.004 0.000 0.861 183 N CB -0.161 38.333 38.487 0.012 0.000 0.986 183 N HN 0.395 nan 8.380 nan 0.000 0.428 184 N N 0.863 119.607 118.700 0.073 0.000 2.223 184 N HA -0.122 4.969 4.740 0.584 0.000 0.185 184 N C 1.561 177.175 175.510 0.174 0.000 1.016 184 N CA 0.681 53.811 53.050 0.133 0.000 0.863 184 N CB -0.131 38.474 38.487 0.196 0.000 0.983 184 N HN 0.341 nan 8.380 nan 0.000 0.429 185 M N 0.218 119.912 119.600 0.157 0.000 2.099 185 M HA -0.118 4.712 4.480 0.584 0.000 0.262 185 M C 1.626 177.969 176.300 0.073 0.000 1.067 185 M CA 1.184 56.571 55.300 0.146 0.000 1.124 185 M CB 0.045 32.587 32.600 -0.097 0.000 1.353 185 M HN -0.113 nan 8.290 nan 0.000 0.410 186 V N 1.294 121.230 119.914 0.036 0.000 2.255 186 V HA -0.323 4.147 4.120 0.584 0.000 0.247 186 V C 2.402 178.530 176.094 0.056 0.000 1.051 186 V CA 1.911 64.233 62.300 0.038 0.000 1.018 186 V CB -0.866 30.968 31.823 0.019 0.000 0.641 186 V HN 0.534 nan 8.190 nan 0.000 0.445 187 L N -0.733 120.525 121.223 0.059 0.000 2.043 187 L HA -0.245 4.445 4.340 0.584 0.000 0.212 187 L C 2.487 179.401 176.870 0.073 0.000 1.075 187 L CA 1.641 56.519 54.840 0.064 0.000 0.752 187 L CB -0.680 41.416 42.059 0.062 0.000 0.891 187 L HN 0.377 nan 8.230 nan 0.000 0.432 188 L N -0.313 120.954 121.223 0.073 0.000 2.044 188 L HA -0.142 4.548 4.340 0.584 0.000 0.205 188 L C 2.311 179.235 176.870 0.089 0.000 1.075 188 L CA 1.565 56.438 54.840 0.054 0.000 0.747 188 L CB -0.314 41.731 42.059 -0.023 0.000 0.903 188 L HN 0.064 nan 8.230 nan 0.000 0.435 189 L N -0.821 120.457 121.223 0.092 0.000 2.083 189 L HA -0.209 4.481 4.340 0.584 0.000 0.209 189 L C 2.667 179.611 176.870 0.124 0.000 1.083 189 L CA 1.273 56.187 54.840 0.122 0.000 0.752 189 L CB -0.666 41.458 42.059 0.107 0.000 0.899 189 L HN 0.397 nan 8.230 nan 0.000 0.433 190 Q N -0.380 119.481 119.800 0.101 0.000 2.096 190 Q HA -0.264 4.426 4.340 0.584 0.000 0.204 190 Q C 2.342 178.406 176.000 0.107 0.000 0.982 190 Q CA 1.567 57.427 55.803 0.096 0.000 0.850 190 Q CB -0.141 28.643 28.738 0.076 0.000 0.901 190 Q HN 0.232 nan 8.270 nan 0.000 0.422 191 R N 0.375 120.942 120.500 0.111 0.000 2.075 191 R HA -0.104 4.587 4.340 0.584 0.000 0.232 191 R C 1.959 178.347 176.300 0.146 0.000 1.126 191 R CA 1.183 57.355 56.100 0.120 0.000 0.963 191 R CB -0.580 29.794 30.300 0.122 0.000 0.858 191 R HN 0.089 nan 8.270 nan 0.000 0.435 192 V N 0.630 120.652 119.914 0.180 0.000 2.307 192 V HA -0.191 4.279 4.120 0.584 0.000 0.245 192 V C 2.406 178.599 176.094 0.165 0.000 1.045 192 V CA 2.061 64.484 62.300 0.205 0.000 1.024 192 V CB -0.577 31.415 31.823 0.281 0.000 0.651 192 V HN 0.272 nan 8.190 nan 0.000 0.449 193 R N 0.472 121.066 120.500 0.156 0.000 2.096 193 R HA -0.232 4.458 4.340 0.584 0.000 0.240 193 R C 2.399 178.784 176.300 0.141 0.000 1.139 193 R CA 2.242 58.431 56.100 0.147 0.000 0.952 193 R CB -0.805 29.577 30.300 0.137 0.000 0.854 193 R HN 0.636 nan 8.270 nan 0.000 0.436 194 Q N -0.262 119.614 119.800 0.126 0.000 2.096 194 Q HA -0.248 4.442 4.340 0.584 0.000 0.204 194 Q C 1.746 177.822 176.000 0.126 0.000 0.982 194 Q CA 2.209 58.081 55.803 0.115 0.000 0.850 194 Q CB -0.098 28.698 28.738 0.097 0.000 0.901 194 Q HN 0.410 nan 8.270 nan 0.000 0.422 195 E N 0.198 120.476 120.200 0.130 0.000 2.072 195 E HA -0.103 4.597 4.350 0.584 0.000 0.190 195 E C 2.069 178.771 176.600 0.171 0.000 0.982 195 E CA 0.844 57.324 56.400 0.132 0.000 0.803 195 E CB -0.220 29.543 29.700 0.105 0.000 0.755 195 E HN 0.418 nan 8.360 nan 0.000 0.453 196 L N 0.691 122.015 121.223 0.169 0.000 2.017 196 L HA -0.210 4.480 4.340 0.584 0.000 0.208 196 L C 1.981 179.040 176.870 0.316 0.000 1.073 196 L CA 1.503 56.478 54.840 0.226 0.000 0.745 196 L CB -0.464 41.719 42.059 0.207 0.000 0.894 196 L HN 0.175 nan 8.230 nan 0.000 0.432 197 D N -0.373 120.166 120.400 0.232 0.000 2.097 197 D HA -0.159 4.832 4.640 0.584 0.000 0.195 197 D C 2.399 178.802 176.300 0.172 0.000 0.989 197 D CA 1.789 55.910 54.000 0.201 0.000 0.827 197 D CB -0.218 40.673 40.800 0.151 0.000 0.966 197 D HN 0.368 nan 8.370 nan 0.000 0.456 198 S N -0.092 115.700 115.700 0.154 0.000 2.368 198 S HA -0.223 4.597 4.470 0.584 0.000 0.224 198 S C 2.182 176.851 174.600 0.115 0.000 1.029 198 S CA 0.807 59.073 58.200 0.111 0.000 0.988 198 S CB -1.004 62.257 63.200 0.102 0.000 0.838 198 S HN 0.361 nan 8.310 nan 0.000 0.462 199 Y N 2.592 122.967 120.300 0.125 0.000 2.097 199 Y HA -0.162 4.738 4.550 0.584 0.000 0.282 199 Y C 2.879 178.924 175.900 0.241 0.000 1.152 199 Y CA 1.676 59.882 58.100 0.177 0.000 1.136 199 Y CB -1.031 37.492 38.460 0.104 0.000 0.975 199 Y HN 0.362 nan 8.280 nan 0.000 0.498 200 S N 0.031 115.863 115.700 0.220 0.000 2.382 200 S HA -0.208 4.613 4.470 0.584 0.000 0.228 200 S C 2.220 176.832 174.600 0.020 0.000 1.027 200 S CA 1.287 59.639 58.200 0.254 0.000 0.991 200 S CB -0.880 62.598 63.200 0.463 0.000 0.823 200 S HN 0.665 nan 8.310 nan 0.000 0.469 201 A N 0.370 123.188 122.820 -0.004 0.000 1.902 201 A HA -0.042 4.628 4.320 0.584 0.000 0.217 201 A C 2.355 179.841 177.584 -0.163 0.000 1.181 201 A CA 2.168 54.173 52.037 -0.053 0.000 0.623 201 A CB -1.329 17.655 19.000 -0.027 0.000 0.818 201 A HN 0.608 nan 8.150 nan 0.000 0.443 202 T N -2.240 112.136 114.554 -0.298 0.000 2.896 202 T HA 0.007 4.707 4.350 0.584 0.000 0.263 202 T C 1.183 175.479 174.700 -0.675 0.000 1.050 202 T CA 1.500 63.260 62.100 -0.567 0.000 1.140 202 T CB -0.233 68.111 68.868 -0.874 0.000 0.877 202 T HN 0.555 nan 8.240 nan 0.000 0.457 203 Y N -0.620 119.472 120.300 -0.346 0.000 2.448 203 Y HA 0.653 5.553 4.550 0.583 0.000 0.257 203 Y C 1.648 177.411 175.900 -0.228 0.000 1.089 203 Y CA -0.885 57.000 58.100 -0.359 0.000 1.245 203 Y CB 0.576 38.656 38.460 -0.634 0.000 1.282 203 Y HN 0.177 nan 8.280 nan 0.000 0.529 204 A N -0.633 122.165 122.820 -0.036 0.000 2.603 204 A HA 0.269 4.939 4.320 0.584 0.000 0.277 204 A C 0.497 178.112 177.584 0.050 0.000 1.158 204 A CA -0.088 51.999 52.037 0.083 0.000 0.962 204 A CB -0.125 19.087 19.000 0.354 0.000 1.189 204 A HN 0.244 nan 8.150 nan 0.000 0.552 205 N N -0.162 118.544 118.700 0.009 0.000 2.727 205 N HA -0.216 4.874 4.740 0.584 0.000 0.249 205 N C 0.975 176.500 175.510 0.024 0.000 1.048 205 N CA 1.676 54.730 53.050 0.006 0.000 0.714 205 N CB -1.367 37.124 38.487 0.007 0.000 0.959 205 N HN 1.576 nan 8.380 nan 0.000 0.544 206 G N -0.797 108.024 108.800 0.036 0.000 2.168 206 G HA2 -0.400 3.910 3.960 0.584 0.000 0.263 206 G HA3 -0.400 3.910 3.960 0.584 0.000 0.263 206 G C 0.064 174.970 174.900 0.010 0.000 0.977 206 G CA 0.541 45.662 45.100 0.035 0.000 0.659 206 G HN 0.668 nan 8.290 nan 0.000 0.533 207 Y N 1.370 121.589 120.300 -0.135 0.000 2.895 207 Y HA 0.254 5.154 4.550 0.583 0.000 0.334 207 Y C 0.963 176.653 175.900 -0.350 0.000 1.261 207 Y CA 0.408 58.329 58.100 -0.298 0.000 1.560 207 Y CB 0.267 38.400 38.460 -0.545 0.000 1.253 207 Y HN 0.413 nan 8.280 nan 0.000 0.582 208 H N 7.185 125.596 119.070 -1.098 0.000 2.872 208 H HA 0.257 5.163 4.556 0.583 0.000 0.273 208 H C -1.147 173.796 175.328 -0.642 0.000 1.205 208 H CA -0.620 55.066 56.048 -0.603 0.000 1.342 208 H CB -0.679 28.857 29.762 -0.377 0.000 1.469 208 H HN 0.472 nan 8.280 nan 0.000 0.487 209 F N 2.294 122.038 119.950 -0.344 0.000 2.496 209 F HA 0.141 5.018 4.527 0.583 0.000 0.344 209 F C 1.000 176.599 175.800 -0.334 0.000 1.155 209 F CA 0.200 58.157 58.000 -0.071 0.000 1.302 209 F CB 0.650 39.744 39.000 0.158 0.000 1.159 209 F HN 0.542 nan 8.300 nan 0.000 0.595 210 Q N 1.438 121.327 119.800 0.148 0.000 2.204 210 Q HA 0.684 5.374 4.340 0.584 0.000 0.254 210 Q C -1.553 174.548 176.000 0.168 0.000 0.981 210 Q CA -1.179 54.681 55.803 0.095 0.000 0.897 210 Q CB 2.402 31.267 28.738 0.211 0.000 1.273 210 Q HN 0.460 nan 8.270 nan 0.000 0.464 211 L N 0.905 122.229 121.223 0.167 0.000 2.470 211 L HA 0.533 5.224 4.340 0.584 0.000 0.268 211 L C -1.314 175.660 176.870 0.174 0.000 0.964 211 L CA 0.056 55.006 54.840 0.183 0.000 0.839 211 L CB 2.124 44.286 42.059 0.172 0.000 1.276 211 L HN 0.786 nan 8.230 nan 0.000 0.403 212 S N 4.826 120.636 115.700 0.182 0.000 2.661 212 S HA 0.895 5.715 4.470 0.584 0.000 0.285 212 S C -0.583 174.124 174.600 0.178 0.000 1.138 212 S CA -0.737 57.556 58.200 0.155 0.000 0.855 212 S CB 1.688 64.962 63.200 0.123 0.000 1.136 212 S HN 0.864 nan 8.310 nan 0.000 0.484 213 I N -1.471 119.196 120.570 0.162 0.000 2.892 213 I HA 0.910 5.430 4.170 0.584 0.000 0.306 213 I C -0.299 175.937 176.117 0.199 0.000 1.078 213 I CA -1.624 59.785 61.300 0.182 0.000 1.032 213 I CB 1.779 39.868 38.000 0.147 0.000 1.229 213 I HN 0.840 nan 8.210 nan 0.000 0.435 214 A N 3.548 126.516 122.820 0.247 0.000 2.362 214 A HA 0.789 5.459 4.320 0.584 0.000 0.276 214 A C 0.058 177.764 177.584 0.205 0.000 1.153 214 A CA -0.177 52.017 52.037 0.260 0.000 0.813 214 A CB 0.159 19.370 19.000 0.352 0.000 1.081 214 A HN 1.090 nan 8.150 nan 0.000 0.507 215 A N 4.514 127.442 122.820 0.180 0.000 2.340 215 A HA 0.861 5.531 4.320 0.584 0.000 0.331 215 A C -2.768 174.959 177.584 0.240 0.000 1.140 215 A CA -2.013 50.163 52.037 0.232 0.000 0.801 215 A CB 0.880 20.031 19.000 0.252 0.000 1.234 215 A HN 0.626 nan 8.150 nan 0.000 0.469 216 P HA 0.248 nan 4.420 nan 0.000 0.276 216 P C 0.238 177.683 177.300 0.241 0.000 1.230 216 P CA 0.183 63.400 63.100 0.196 0.000 0.776 216 P CB 1.471 33.097 31.700 -0.123 0.000 0.888 217 A N 3.042 125.938 122.820 0.126 0.000 2.308 217 A HA 0.344 5.014 4.320 0.584 0.000 0.217 217 A C 1.193 178.896 177.584 0.198 0.000 1.216 217 A CA 0.258 52.405 52.037 0.183 0.000 0.864 217 A CB -0.463 18.623 19.000 0.143 0.000 0.902 217 A HN 0.606 nan 8.150 nan 0.000 0.499 218 G N 0.226 109.016 108.800 -0.016 0.000 2.325 218 G HA2 0.476 4.787 3.960 0.584 0.000 0.298 218 G HA3 0.476 4.787 3.960 0.584 0.000 0.298 218 G C -1.737 172.902 174.900 -0.436 0.000 1.134 218 G CA -1.174 43.797 45.100 -0.215 0.000 0.876 218 G HN 0.018 nan 8.290 nan 0.000 0.452 219 P HA -0.154 nan 4.420 nan 0.000 0.218 219 P C 2.290 179.135 177.300 -0.759 0.000 1.149 219 P CA 1.625 63.933 63.100 -1.321 0.000 0.817 219 P CB 0.276 31.618 31.700 -0.598 0.000 0.785 220 S N -1.267 114.135 115.700 -0.497 0.000 2.400 220 S HA -0.247 4.574 4.470 0.584 0.000 0.232 220 S C 1.880 176.180 174.600 -0.501 0.000 1.025 220 S CA 1.233 59.154 58.200 -0.465 0.000 0.993 220 S CB -1.417 61.517 63.200 -0.443 0.000 0.808 220 S HN 0.229 nan 8.310 nan 0.000 0.478 221 H N 0.782 119.639 119.070 -0.356 0.000 2.329 221 H HA 0.064 4.966 4.556 0.577 0.000 0.306 221 H C 2.368 177.554 175.328 -0.237 0.000 1.062 221 H CA 1.673 57.499 56.048 -0.370 0.000 1.364 221 H CB -1.150 28.149 29.762 -0.773 0.000 1.409 221 H HN 0.778 nan 8.280 nan 0.000 0.519 222 Y N 1.527 121.786 120.300 -0.069 0.000 2.421 222 Y HA -0.015 4.873 4.550 0.563 0.000 0.292 222 Y C 1.458 177.277 175.900 -0.134 0.000 1.136 222 Y CA 0.601 58.653 58.100 -0.080 0.000 1.255 222 Y CB -1.287 37.190 38.460 0.028 0.000 0.991 222 Y HN 0.016 nan 8.280 nan 0.000 0.552 223 N N 0.079 118.739 118.700 -0.066 0.000 2.520 223 N HA -0.071 5.019 4.740 0.584 0.000 0.185 223 N C 1.309 176.783 175.510 -0.059 0.000 1.068 223 N CA 0.846 53.874 53.050 -0.038 0.000 0.911 223 N CB 0.038 38.447 38.487 -0.131 0.000 0.961 223 N HN 0.264 nan 8.380 nan 0.000 0.446 224 V N 1.102 120.968 119.914 -0.079 0.000 2.878 224 V HA 0.025 4.495 4.120 0.584 0.000 0.250 224 V C 0.899 176.936 176.094 -0.095 0.000 1.075 224 V CA 0.591 62.841 62.300 -0.085 0.000 1.096 224 V CB -0.182 31.587 31.823 -0.090 0.000 0.724 224 V HN 0.207 nan 8.190 nan 0.000 0.467 225 L N 0.763 121.930 121.223 -0.094 0.000 2.452 225 L HA 0.244 4.934 4.340 0.584 0.000 0.267 225 L C 0.614 177.418 176.870 -0.111 0.000 1.188 225 L CA -0.249 54.519 54.840 -0.120 0.000 0.821 225 L CB 0.135 42.121 42.059 -0.122 0.000 1.102 225 L HN -0.008 nan 8.230 nan 0.000 0.470 226 K N 3.868 124.206 120.400 -0.102 0.000 2.187 226 K HA 0.190 4.860 4.320 0.584 0.000 0.242 226 K C 0.939 177.484 176.600 -0.092 0.000 1.179 226 K CA 0.017 56.255 56.287 -0.080 0.000 1.097 226 K CB 0.219 32.686 32.500 -0.056 0.000 1.634 226 K HN 0.581 nan 8.250 nan 0.000 0.335 227 L N 0.474 121.616 121.223 -0.136 0.000 2.046 227 L HA -0.245 4.445 4.340 0.584 0.000 0.208 227 L C 2.266 179.074 176.870 -0.104 0.000 1.077 227 L CA 1.531 56.258 54.840 -0.188 0.000 0.747 227 L CB -0.483 41.366 42.059 -0.351 0.000 0.896 227 L HN 0.466 nan 8.230 nan 0.000 0.432 228 A N -0.320 122.455 122.820 -0.075 0.000 1.858 228 A HA -0.267 4.403 4.320 0.584 0.000 0.216 228 A C 2.230 179.803 177.584 -0.018 0.000 1.190 228 A CA 1.720 53.734 52.037 -0.038 0.000 0.617 228 A CB -0.583 18.399 19.000 -0.031 0.000 0.827 228 A HN 0.471 nan 8.150 nan 0.000 0.443 229 Q N -0.487 119.302 119.800 -0.019 0.000 2.135 229 Q HA -0.135 4.555 4.340 0.584 0.000 0.204 229 Q C 2.115 178.120 176.000 0.008 0.000 0.981 229 Q CA 1.476 57.277 55.803 -0.003 0.000 0.856 229 Q CB -0.374 28.361 28.738 -0.006 0.000 0.902 229 Q HN 0.690 nan 8.270 nan 0.000 0.425 230 L N -0.282 120.939 121.223 -0.002 0.000 2.017 230 L HA -0.157 4.533 4.340 0.584 0.000 0.208 230 L C 2.449 179.342 176.870 0.038 0.000 1.073 230 L CA 1.224 56.075 54.840 0.018 0.000 0.745 230 L CB -0.936 41.126 42.059 0.005 0.000 0.894 230 L HN 0.363 nan 8.230 nan 0.000 0.432 231 G N -1.286 107.531 108.800 0.028 0.000 2.469 231 G HA2 -0.318 3.992 3.960 0.584 0.000 0.220 231 G HA3 -0.318 3.992 3.960 0.584 0.000 0.220 231 G C 1.817 176.739 174.900 0.038 0.000 1.136 231 G CA 1.170 46.294 45.100 0.039 0.000 0.759 231 G HN 0.355 nan 8.290 nan 0.000 0.562 232 S N -0.926 114.793 115.700 0.031 0.000 2.357 232 S HA -0.049 4.771 4.470 0.584 0.000 0.221 232 S C 2.298 176.927 174.600 0.049 0.000 1.031 232 S CA 1.345 59.565 58.200 0.032 0.000 0.982 232 S CB -0.278 62.937 63.200 0.025 0.000 0.853 232 S HN 0.174 nan 8.310 nan 0.000 0.458 233 V N 1.131 121.080 119.914 0.058 0.000 3.129 233 V HA 0.375 4.846 4.120 0.584 0.000 0.259 233 V C 0.285 176.440 176.094 0.103 0.000 1.116 233 V CA 0.522 62.869 62.300 0.079 0.000 1.127 233 V CB -0.125 31.744 31.823 0.077 0.000 0.742 233 V HN 0.319 nan 8.190 nan 0.000 0.474 234 L N 0.026 121.306 121.223 0.096 0.000 2.334 234 L HA 0.453 5.143 4.340 0.584 0.000 0.272 234 L C 1.014 177.954 176.870 0.117 0.000 1.020 234 L CA -0.536 54.373 54.840 0.114 0.000 0.812 234 L CB 1.337 43.459 42.059 0.105 0.000 1.264 234 L HN 0.082 nan 8.230 nan 0.000 0.439 235 D N 0.848 121.334 120.400 0.143 0.000 2.123 235 D HA -0.026 4.964 4.640 0.584 0.000 0.200 235 D C -0.057 176.293 176.300 0.083 0.000 0.976 235 D CA 1.508 55.590 54.000 0.138 0.000 0.831 235 D CB 0.329 41.248 40.800 0.199 0.000 0.974 235 D HN 0.534 nan 8.370 nan 0.000 0.469 236 N N -0.797 117.947 118.700 0.072 0.000 2.277 236 N HA 0.408 5.499 4.740 0.584 0.000 0.286 236 N C -1.164 174.378 175.510 0.053 0.000 1.140 236 N CA -0.453 52.615 53.050 0.029 0.000 0.799 236 N CB 2.884 41.345 38.487 -0.044 0.000 1.596 236 N HN -0.171 nan 8.380 nan 0.000 0.473 237 I N 1.717 122.315 120.570 0.046 0.000 2.382 237 I HA 0.322 4.842 4.170 0.584 0.000 0.285 237 I C -0.822 175.311 176.117 0.026 0.000 1.007 237 I CA -0.731 60.613 61.300 0.072 0.000 1.142 237 I CB 1.079 39.152 38.000 0.121 0.000 1.289 237 I HN 0.365 nan 8.210 nan 0.000 0.453 238 N N 6.720 125.452 118.700 0.053 0.000 2.500 238 N HA 0.237 5.327 4.740 0.584 0.000 0.236 238 N C -0.651 174.871 175.510 0.021 0.000 1.022 238 N CA -0.499 52.578 53.050 0.044 0.000 0.935 238 N CB 1.360 39.915 38.487 0.115 0.000 1.147 238 N HN 0.400 nan 8.380 nan 0.000 0.512 239 L N 2.499 123.674 121.223 -0.081 0.000 2.418 239 L HA 0.238 4.928 4.340 0.584 0.000 0.274 239 L C 0.412 177.159 176.870 -0.204 0.000 1.135 239 L CA 0.302 55.039 54.840 -0.172 0.000 0.870 239 L CB 0.271 42.160 42.059 -0.284 0.000 1.154 239 L HN 0.457 nan 8.230 nan 0.000 0.462 240 M N 6.339 125.780 119.600 -0.265 0.000 3.237 240 M HA 0.224 5.054 4.480 0.584 0.000 0.266 240 M C 0.548 176.370 176.300 -0.796 0.000 1.456 240 M CA -0.046 54.823 55.300 -0.718 0.000 1.593 240 M CB 0.131 32.443 32.600 -0.480 0.000 1.129 240 M HN 0.776 nan 8.290 nan 0.000 0.547 241 A N 3.699 126.114 122.820 -0.674 0.000 3.202 241 A HA 0.437 5.107 4.320 0.584 0.000 0.258 241 A C -0.794 176.451 177.584 -0.565 0.000 1.572 241 A CA -0.269 51.554 52.037 -0.357 0.000 1.241 241 A CB -0.761 18.153 19.000 -0.142 0.000 1.127 241 A HN 0.740 nan 8.150 nan 0.000 0.648 242 Y N -4.708 115.242 120.300 -0.582 0.000 2.750 242 Y HA 0.529 5.431 4.550 0.588 0.000 0.335 242 Y C -0.429 175.260 175.900 -0.352 0.000 1.252 242 Y CA -1.933 55.836 58.100 -0.553 0.000 1.064 242 Y CB 0.242 38.576 38.460 -0.210 0.000 1.321 242 Y HN 0.181 nan 8.280 nan 0.000 0.451 243 D N -0.344 120.156 120.400 0.167 0.000 2.800 243 D HA -0.201 4.789 4.640 0.584 0.000 0.232 243 D C 0.106 176.686 176.300 0.467 0.000 1.137 243 D CA 1.030 55.218 54.000 0.312 0.000 0.718 243 D CB -1.338 39.573 40.800 0.185 0.000 1.084 243 D HN 0.663 nan 8.370 nan 0.000 0.432 244 Y N -0.687 119.816 120.300 0.339 0.000 2.457 244 Y HA 0.376 4.868 4.550 -0.096 0.000 0.292 244 Y C 1.628 177.897 175.900 0.616 0.000 1.125 244 Y CA 0.556 58.912 58.100 0.426 0.000 1.254 244 Y CB 0.270 38.968 38.460 0.397 0.000 1.012 244 Y HN 0.257 nan 8.280 nan 0.000 0.555 245 A N -1.232 121.936 122.820 0.580 0.000 2.539 245 A HA 0.839 5.509 4.320 0.584 0.000 0.296 245 A C 0.122 177.604 177.584 -0.171 0.000 1.073 245 A CA 0.042 52.227 52.037 0.246 0.000 0.700 245 A CB 1.372 20.507 19.000 0.224 0.000 1.296 245 A HN 0.258 nan 8.150 nan 0.000 0.405 246 G N -0.836 107.477 108.800 -0.811 0.000 2.348 246 G HA2 0.524 4.834 3.960 0.584 0.000 0.296 246 G HA3 0.524 4.834 3.960 0.584 0.000 0.296 246 G C 0.836 175.175 174.900 -0.935 0.000 1.258 246 G CA 0.777 45.149 45.100 -1.214 0.000 0.868 246 G HN 1.787 nan 8.290 nan 0.000 0.488 247 S N -1.156 114.207 115.700 -0.562 0.000 2.440 247 S HA -0.164 4.657 4.470 0.584 0.000 0.240 247 S C 1.877 176.543 174.600 0.111 0.000 1.014 247 S CA 2.270 60.448 58.200 -0.038 0.000 0.980 247 S CB -0.669 62.596 63.200 0.108 0.000 0.775 247 S HN 1.172 nan 8.310 nan 0.000 0.499 248 W N 1.459 122.899 121.300 0.233 0.000 3.180 248 W HA 0.483 5.480 4.660 0.562 0.000 0.254 248 W C -0.592 176.061 176.519 0.223 0.000 1.318 248 W CA -0.611 56.860 57.345 0.211 0.000 1.608 248 W CB -0.360 29.217 29.460 0.196 0.000 1.124 248 W HN -0.037 nan 8.180 nan 0.000 0.694 249 D N 0.754 121.123 120.400 -0.051 0.000 2.193 249 D HA 0.054 5.044 4.640 0.584 0.000 0.249 249 D C 1.325 177.751 176.300 0.211 0.000 1.034 249 D CA 0.294 54.344 54.000 0.084 0.000 0.902 249 D CB 1.963 42.737 40.800 -0.043 0.000 1.182 249 D HN 0.030 nan 8.370 nan 0.000 0.436 250 S N -0.195 115.591 115.700 0.143 0.000 2.461 250 S HA 0.049 4.869 4.470 0.584 0.000 0.228 250 S C 0.894 175.567 174.600 0.121 0.000 1.005 250 S CA 0.045 58.302 58.200 0.093 0.000 0.942 250 S CB -0.184 63.041 63.200 0.042 0.000 0.776 250 S HN 0.414 nan 8.310 nan 0.000 0.514 251 V N -0.367 119.635 119.914 0.147 0.000 3.040 251 V HA 0.810 5.280 4.120 0.584 0.000 0.312 251 V C -0.024 175.977 176.094 -0.156 0.000 1.115 251 V CA -0.778 61.574 62.300 0.086 0.000 0.998 251 V CB 1.435 33.233 31.823 -0.043 0.000 1.042 251 V HN 0.365 nan 8.190 nan 0.000 0.433 252 S N 1.723 117.166 115.700 -0.428 0.000 2.573 252 S HA 0.711 5.531 4.470 0.584 0.000 0.277 252 S C 0.270 174.254 174.600 -1.026 0.000 1.346 252 S CA 0.376 57.728 58.200 -1.414 0.000 1.034 252 S CB 0.590 63.177 63.200 -1.021 0.000 0.879 252 S HN 2.326 nan 8.310 nan 0.000 0.528 253 G N 0.611 108.686 108.800 -1.208 0.000 2.649 253 G HA2 0.476 4.786 3.960 0.584 0.000 0.290 253 G HA3 0.476 4.786 3.960 0.584 0.000 0.290 253 G C -1.601 173.067 174.900 -0.386 0.000 1.426 253 G CA -0.928 43.820 45.100 -0.587 0.000 0.794 253 G HN 0.796 nan 8.290 nan 0.000 0.483 254 H N 0.485 119.528 119.070 -0.045 0.000 2.646 254 H HA 0.145 5.050 4.556 0.582 0.000 0.325 254 H C 0.891 176.347 175.328 0.213 0.000 1.075 254 H CA 0.350 56.441 56.048 0.070 0.000 1.421 254 H CB 2.012 31.811 29.762 0.062 0.000 1.461 254 H HN 0.715 nan 8.280 nan 0.000 0.525 255 Q N 1.067 121.051 119.800 0.307 0.000 2.425 255 Q HA 0.037 4.727 4.340 0.584 0.000 0.204 255 Q C 0.754 176.714 176.000 -0.067 0.000 0.933 255 Q CA 0.697 56.647 55.803 0.246 0.000 0.939 255 Q CB 0.794 29.652 28.738 0.200 0.000 1.044 255 Q HN 0.475 nan 8.270 nan 0.000 0.513 256 T N 1.156 115.704 114.554 -0.010 0.000 4.041 256 T HA 0.092 4.792 4.350 0.584 0.000 0.316 256 T C -1.056 173.632 174.700 -0.020 0.000 0.919 256 T CA -0.589 61.369 62.100 -0.238 0.000 0.994 256 T CB -0.491 68.257 68.868 -0.201 0.000 1.154 256 T HN 0.527 nan 8.240 nan 0.000 0.475 257 N N 1.738 120.533 118.700 0.158 0.000 2.518 257 N HA 0.134 5.225 4.740 0.584 0.000 0.266 257 N C 1.294 176.755 175.510 -0.082 0.000 1.196 257 N CA -0.389 52.660 53.050 -0.001 0.000 0.947 257 N CB 1.163 39.649 38.487 -0.002 0.000 1.098 257 N HN 0.278 nan 8.380 nan 0.000 0.450 258 L N 0.503 121.491 121.223 -0.392 0.000 2.083 258 L HA -0.089 4.601 4.340 0.584 0.000 0.209 258 L C -0.007 176.424 176.870 -0.731 0.000 1.083 258 L CA 1.270 55.605 54.840 -0.842 0.000 0.752 258 L CB -0.306 40.774 42.059 -1.632 0.000 0.899 258 L HN 0.555 nan 8.230 nan 0.000 0.433 259 Y N -2.749 117.494 120.300 -0.096 0.000 2.553 259 Y HA 0.449 5.399 4.550 0.667 0.000 0.347 259 Y C -2.422 173.458 175.900 -0.033 0.000 1.019 259 Y CA -3.716 54.344 58.100 -0.067 0.000 1.032 259 Y CB 0.167 38.584 38.460 -0.071 0.000 1.284 259 Y HN -0.290 nan 8.280 nan 0.000 0.466 260 P HA 0.006 nan 4.420 nan 0.000 0.268 260 P C -0.314 177.032 177.300 0.076 0.000 1.205 260 P CA -0.096 63.050 63.100 0.076 0.000 0.771 260 P CB 0.772 32.500 31.700 0.046 0.000 0.858 261 S N 1.429 117.164 115.700 0.057 0.000 2.405 261 S HA 0.133 4.953 4.470 0.584 0.000 0.291 261 S C 1.342 175.956 174.600 0.023 0.000 1.137 261 S CA -0.146 58.081 58.200 0.046 0.000 1.061 261 S CB -0.625 62.614 63.200 0.065 0.000 1.001 261 S HN 0.524 nan 8.310 nan 0.000 0.507 262 T N 1.913 116.474 114.554 0.012 0.000 2.995 262 T HA -0.094 4.606 4.350 0.584 0.000 0.269 262 T C 1.929 176.629 174.700 -0.001 0.000 1.091 262 T CA 1.118 63.218 62.100 0.000 0.000 1.128 262 T CB -0.424 68.440 68.868 -0.007 0.000 0.891 262 T HN 0.673 nan 8.240 nan 0.000 0.492 263 S N 1.228 116.931 115.700 0.005 0.000 2.406 263 S HA 0.086 4.907 4.470 0.584 0.000 0.224 263 S C 1.121 175.720 174.600 -0.000 0.000 1.030 263 S CA 0.314 58.516 58.200 0.002 0.000 0.958 263 S CB -0.354 62.851 63.200 0.008 0.000 0.811 263 S HN 0.447 nan 8.310 nan 0.000 0.489 264 N N 1.464 120.167 118.700 0.005 0.000 2.752 264 N HA 0.420 5.511 4.740 0.584 0.000 0.260 264 N C -2.704 172.803 175.510 -0.006 0.000 1.562 264 N CA -2.115 50.931 53.050 -0.006 0.000 0.788 264 N CB 1.326 39.810 38.487 -0.005 0.000 1.192 264 N HN -0.001 nan 8.380 nan 0.000 0.503 265 P HA -0.118 nan 4.420 nan 0.000 0.219 265 P C 1.246 178.523 177.300 -0.038 0.000 1.146 265 P CA 1.139 64.227 63.100 -0.020 0.000 0.808 265 P CB 0.165 31.848 31.700 -0.028 0.000 0.779 266 S N -0.462 115.209 115.700 -0.049 0.000 2.447 266 S HA -0.125 4.696 4.470 0.584 0.000 0.233 266 S C 1.974 176.519 174.600 -0.092 0.000 1.006 266 S CA 1.330 59.489 58.200 -0.068 0.000 0.957 266 S CB -1.538 61.621 63.200 -0.069 0.000 0.773 266 S HN 0.295 nan 8.310 nan 0.000 0.507 267 S N 1.449 117.097 115.700 -0.087 0.000 2.561 267 S HA 0.031 4.852 4.470 0.584 0.000 0.225 267 S C 0.898 175.499 174.600 0.002 0.000 0.977 267 S CA 0.470 58.589 58.200 -0.136 0.000 0.926 267 S CB -0.742 62.368 63.200 -0.149 0.000 0.769 267 S HN 0.713 nan 8.310 nan 0.000 0.533 268 T N -0.612 113.963 114.554 0.035 0.000 3.317 268 T HA 0.464 5.164 4.350 0.584 0.000 0.361 268 T C -1.930 172.748 174.700 -0.036 0.000 1.499 268 T CA -1.376 60.769 62.100 0.075 0.000 1.529 268 T CB 1.408 70.336 68.868 0.099 0.000 0.997 268 T HN 0.025 nan 8.240 nan 0.000 0.624 269 P HA 0.071 nan 4.420 nan 0.000 0.222 269 P C -0.265 176.602 177.300 -0.722 0.000 1.147 269 P CA 0.568 63.468 63.100 -0.332 0.000 0.790 269 P CB 0.023 31.577 31.700 -0.244 0.000 0.780 270 F N -0.691 119.167 119.950 -0.154 0.000 2.706 270 F HA 0.503 5.353 4.527 0.539 0.000 0.328 270 F C 0.278 175.852 175.800 -0.377 0.000 1.123 270 F CA -0.647 57.120 58.000 -0.388 0.000 0.978 270 F CB 1.551 40.031 39.000 -0.866 0.000 1.404 270 F HN -0.293 nan 8.300 nan 0.000 0.497 271 S N -1.835 113.766 115.700 -0.164 0.000 2.537 271 S HA 0.336 5.156 4.470 0.584 0.000 0.271 271 S C -0.357 174.232 174.600 -0.019 0.000 1.148 271 S CA -0.547 57.615 58.200 -0.063 0.000 0.868 271 S CB 1.347 64.555 63.200 0.015 0.000 1.115 271 S HN 0.540 nan 8.310 nan 0.000 0.461 272 T N 1.955 116.547 114.554 0.063 0.000 2.788 272 T HA -0.097 4.603 4.350 0.584 0.000 0.268 272 T C 1.668 176.372 174.700 0.007 0.000 1.044 272 T CA 1.789 63.912 62.100 0.038 0.000 1.139 272 T CB -0.423 68.407 68.868 -0.063 0.000 0.867 272 T HN 0.749 nan 8.240 nan 0.000 0.454 273 K N 1.150 121.529 120.400 -0.035 0.000 2.044 273 K HA -0.118 4.552 4.320 0.584 0.000 0.210 273 K C 2.495 179.172 176.600 0.129 0.000 1.049 273 K CA 1.402 57.759 56.287 0.116 0.000 0.927 273 K CB -0.361 32.266 32.500 0.212 0.000 0.713 273 K HN 0.291 nan 8.250 nan 0.000 0.443 274 A N 0.807 123.691 122.820 0.105 0.000 1.902 274 A HA -0.119 4.551 4.320 0.584 0.000 0.217 274 A C 2.301 179.955 177.584 0.116 0.000 1.181 274 A CA 1.953 54.065 52.037 0.125 0.000 0.623 274 A CB -0.824 18.259 19.000 0.138 0.000 0.818 274 A HN 0.512 nan 8.150 nan 0.000 0.443 275 A N -0.553 122.316 122.820 0.082 0.000 1.841 275 A HA 0.025 4.695 4.320 0.584 0.000 0.214 275 A C 2.233 179.740 177.584 -0.129 0.000 1.195 275 A CA 1.740 53.726 52.037 -0.084 0.000 0.611 275 A CB -1.126 17.850 19.000 -0.039 0.000 0.835 275 A HN 0.399 nan 8.150 nan 0.000 0.443 276 V N 1.009 120.881 119.914 -0.069 0.000 2.252 276 V HA -0.321 4.149 4.120 0.584 0.000 0.249 276 V C 2.275 178.386 176.094 0.029 0.000 1.056 276 V CA 2.502 64.779 62.300 -0.038 0.000 1.022 276 V CB -1.009 30.855 31.823 0.069 0.000 0.641 276 V HN 0.526 nan 8.190 nan 0.000 0.445 277 D N 0.358 120.795 120.400 0.062 0.000 2.116 277 D HA -0.190 4.800 4.640 0.584 0.000 0.193 277 D C 2.215 178.539 176.300 0.039 0.000 0.998 277 D CA 1.870 55.905 54.000 0.058 0.000 0.836 277 D CB -0.504 40.343 40.800 0.077 0.000 0.951 277 D HN 0.468 nan 8.370 nan 0.000 0.449 278 A N -0.008 122.821 122.820 0.016 0.000 1.908 278 A HA -0.217 4.454 4.320 0.584 0.000 0.218 278 A C 2.100 179.653 177.584 -0.052 0.000 1.181 278 A CA 1.223 53.240 52.037 -0.033 0.000 0.627 278 A CB -0.984 17.924 19.000 -0.153 0.000 0.818 278 A HN 0.224 nan 8.150 nan 0.000 0.445 279 Y N -0.046 120.113 120.300 -0.235 0.000 2.200 279 Y HA -0.094 4.817 4.550 0.602 0.000 0.290 279 Y C 2.265 178.112 175.900 -0.088 0.000 1.137 279 Y CA 1.197 59.199 58.100 -0.164 0.000 1.163 279 Y CB -0.412 37.949 38.460 -0.164 0.000 0.988 279 Y HN 0.220 nan 8.280 nan 0.000 0.518 280 I N -0.748 119.878 120.570 0.093 0.000 2.226 280 I HA -0.302 4.218 4.170 0.584 0.000 0.245 280 I C 2.519 178.646 176.117 0.016 0.000 1.100 280 I CA 1.184 62.508 61.300 0.040 0.000 1.374 280 I CB -0.673 37.340 38.000 0.021 0.000 1.057 280 I HN 0.158 nan 8.210 nan 0.000 0.413 281 A N 0.863 123.691 122.820 0.012 0.000 1.930 281 A HA -0.084 4.586 4.320 0.584 0.000 0.217 281 A C 2.506 180.084 177.584 -0.010 0.000 1.175 281 A CA 1.620 53.659 52.037 0.004 0.000 0.627 281 A CB -0.659 18.347 19.000 0.010 0.000 0.815 281 A HN 0.424 nan 8.150 nan 0.000 0.443 282 A N -1.798 121.005 122.820 -0.028 0.000 2.121 282 A HA 0.342 5.012 4.320 0.584 0.000 0.218 282 A C 1.843 179.405 177.584 -0.038 0.000 1.154 282 A CA 1.581 53.588 52.037 -0.051 0.000 0.679 282 A CB -0.810 18.120 19.000 -0.117 0.000 0.795 282 A HN 1.920 nan 8.150 nan 0.000 0.458 283 G N -2.111 106.678 108.800 -0.019 0.000 2.138 283 G HA2 -0.120 4.191 3.960 0.584 0.000 0.193 283 G HA3 -0.120 4.191 3.960 0.584 0.000 0.193 283 G C -0.005 174.894 174.900 -0.001 0.000 0.998 283 G CA -0.102 44.992 45.100 -0.009 0.000 0.668 283 G HN 0.746 nan 8.290 nan 0.000 0.516 284 V N 2.617 122.537 119.914 0.010 0.000 2.508 284 V HA 0.362 4.832 4.120 0.584 0.000 0.281 284 V C -1.200 174.915 176.094 0.035 0.000 1.041 284 V CA -1.161 61.161 62.300 0.037 0.000 1.016 284 V CB 1.041 32.923 31.823 0.099 0.000 0.984 284 V HN 0.247 nan 8.190 nan 0.000 0.478 285 P HA 0.090 nan 4.420 nan 0.000 0.267 285 P C 0.679 177.985 177.300 0.011 0.000 1.209 285 P CA 0.064 63.172 63.100 0.013 0.000 0.763 285 P CB 0.917 32.623 31.700 0.009 0.000 0.816 286 A N 4.100 126.919 122.820 -0.002 0.000 1.958 286 A HA -0.252 4.419 4.320 0.584 0.000 0.221 286 A C 2.134 179.706 177.584 -0.021 0.000 1.178 286 A CA 2.537 54.564 52.037 -0.018 0.000 0.642 286 A CB -1.560 17.419 19.000 -0.034 0.000 0.816 286 A HN 0.631 nan 8.150 nan 0.000 0.453 287 S N -0.979 114.712 115.700 -0.015 0.000 2.515 287 S HA 0.007 4.827 4.470 0.584 0.000 0.231 287 S C 1.458 176.052 174.600 -0.010 0.000 0.987 287 S CA 1.069 59.259 58.200 -0.016 0.000 0.936 287 S CB -0.163 63.029 63.200 -0.013 0.000 0.766 287 S HN 0.635 nan 8.310 nan 0.000 0.528 288 K N 0.324 120.724 120.400 -0.001 0.000 2.379 288 K HA 0.336 5.006 4.320 0.584 0.000 0.194 288 K C -0.125 176.475 176.600 -0.000 0.000 1.031 288 K CA 0.099 56.390 56.287 0.008 0.000 1.037 288 K CB 0.138 32.655 32.500 0.029 0.000 0.824 288 K HN 0.448 nan 8.250 nan 0.000 0.516 289 I N 2.882 123.443 120.570 -0.016 0.000 2.325 289 I HA 0.110 4.630 4.170 0.584 0.000 0.291 289 I C -0.327 175.755 176.117 -0.059 0.000 1.019 289 I CA -0.500 60.772 61.300 -0.046 0.000 1.302 289 I CB 0.809 38.766 38.000 -0.072 0.000 1.401 289 I HN -0.124 nan 8.210 nan 0.000 0.485 290 I N 7.215 127.746 120.570 -0.065 0.000 2.378 290 I HA 0.248 4.768 4.170 0.584 0.000 0.291 290 I C -0.258 175.813 176.117 -0.077 0.000 0.992 290 I CA -0.900 60.362 61.300 -0.064 0.000 1.154 290 I CB 1.500 39.462 38.000 -0.063 0.000 1.315 290 I HN 0.365 nan 8.210 nan 0.000 0.448 291 L N 6.240 127.415 121.223 -0.080 0.000 2.283 291 L HA 0.547 5.237 4.340 0.584 0.000 0.287 291 L C 0.657 177.446 176.870 -0.135 0.000 1.073 291 L CA 0.213 54.997 54.840 -0.092 0.000 0.822 291 L CB 0.546 42.575 42.059 -0.050 0.000 1.186 291 L HN 0.716 nan 8.230 nan 0.000 0.436 292 G N 5.774 114.514 108.800 -0.101 0.000 2.432 292 G HA2 0.494 4.804 3.960 0.584 0.000 0.257 292 G HA3 0.494 4.804 3.960 0.584 0.000 0.257 292 G C -0.572 174.333 174.900 0.009 0.000 1.238 292 G CA -0.529 44.564 45.100 -0.012 0.000 0.838 292 G HN 0.614 nan 8.290 nan 0.000 0.547 293 M N 2.863 122.465 119.600 0.002 0.000 2.501 293 M HA 0.341 5.171 4.480 0.584 0.000 0.293 293 M C -2.531 173.823 176.300 0.091 0.000 1.192 293 M CA -1.880 53.425 55.300 0.007 0.000 0.886 293 M CB 3.602 36.059 32.600 -0.238 0.000 1.710 293 M HN 0.284 nan 8.290 nan 0.000 0.457 294 P HA 0.275 nan 4.420 nan 0.000 0.285 294 P C -0.777 176.417 177.300 -0.177 0.000 1.259 294 P CA -0.083 62.756 63.100 -0.436 0.000 0.794 294 P CB 0.587 31.648 31.700 -1.066 0.000 0.940 295 I N 4.798 125.390 120.570 0.038 0.000 2.889 295 I HA 0.244 4.764 4.170 0.584 0.000 0.315 295 I C -0.436 175.873 176.117 0.320 0.000 1.207 295 I CA -0.434 60.938 61.300 0.119 0.000 1.202 295 I CB -0.838 37.215 38.000 0.087 0.000 1.693 295 I HN 0.402 nan 8.210 nan 0.000 0.538 296 Y N -0.630 119.799 120.300 0.215 0.000 2.687 296 Y HA 0.703 5.608 4.550 0.592 0.000 0.338 296 Y C -0.594 175.460 175.900 0.256 0.000 1.189 296 Y CA -1.466 56.768 58.100 0.224 0.000 1.097 296 Y CB 0.288 38.852 38.460 0.173 0.000 1.342 296 Y HN -0.015 nan 8.280 nan 0.000 0.461 297 G N 1.537 110.594 108.800 0.430 0.000 2.420 297 G HA2 0.677 4.988 3.960 0.584 0.000 0.331 297 G HA3 0.677 4.988 3.960 0.584 0.000 0.331 297 G C -1.412 173.714 174.900 0.376 0.000 1.168 297 G CA -1.530 43.799 45.100 0.381 0.000 0.936 297 G HN 0.665 nan 8.290 nan 0.000 0.479 298 R N 0.930 121.592 120.500 0.271 0.000 2.229 298 R HA 0.559 5.250 4.340 0.584 0.000 0.332 298 R C 0.047 176.301 176.300 -0.077 0.000 0.989 298 R CA -0.418 55.719 56.100 0.062 0.000 0.842 298 R CB 1.785 32.093 30.300 0.012 0.000 1.119 298 R HN 0.571 nan 8.270 nan 0.000 0.456 299 A N 3.367 126.090 122.820 -0.161 0.000 2.302 299 A HA 0.640 5.310 4.320 0.584 0.000 0.285 299 A C -0.833 176.398 177.584 -0.588 0.000 1.105 299 A CA -0.318 51.657 52.037 -0.103 0.000 0.816 299 A CB 0.336 19.461 19.000 0.209 0.000 1.067 299 A HN 0.628 nan 8.150 nan 0.000 0.489 300 F N 1.432 121.368 119.950 -0.024 0.000 2.577 300 F HA 0.410 5.282 4.527 0.574 0.000 0.344 300 F C -0.213 175.640 175.800 0.089 0.000 1.145 300 F CA -0.565 57.369 58.000 -0.110 0.000 0.996 300 F CB 1.956 40.780 39.000 -0.293 0.000 1.248 300 F HN 0.264 nan 8.300 nan 0.000 0.447 301 V N 2.157 122.236 119.914 0.273 0.000 2.439 301 V HA 0.700 5.170 4.120 0.584 0.000 0.282 301 V C 0.598 176.831 176.094 0.232 0.000 1.039 301 V CA -0.701 61.728 62.300 0.214 0.000 0.913 301 V CB 1.038 32.956 31.823 0.158 0.000 0.983 301 V HN 0.987 nan 8.190 nan 0.000 0.460 302 G N 2.939 111.843 108.800 0.173 0.000 2.368 302 G HA2 -0.175 4.135 3.960 0.584 0.000 0.290 302 G HA3 -0.175 4.135 3.960 0.584 0.000 0.290 302 G C -0.056 174.960 174.900 0.194 0.000 1.098 302 G CA 0.404 45.595 45.100 0.152 0.000 1.073 302 G HN 1.020 nan 8.290 nan 0.000 0.511 303 T N -1.160 113.535 114.554 0.235 0.000 2.903 303 T HA 0.556 5.257 4.350 0.584 0.000 0.299 303 T C 0.647 175.505 174.700 0.263 0.000 1.093 303 T CA -0.120 62.122 62.100 0.236 0.000 1.002 303 T CB 1.301 70.321 68.868 0.253 0.000 1.127 303 T HN -0.020 nan 8.240 nan 0.000 0.488 304 D N 1.541 122.023 120.400 0.136 0.000 2.323 304 D HA 0.342 5.333 4.640 0.584 0.000 0.209 304 D C 1.057 177.282 176.300 -0.124 0.000 0.973 304 D CA 1.291 55.339 54.000 0.081 0.000 0.874 304 D CB 0.343 41.154 40.800 0.019 0.000 0.930 304 D HN 0.895 nan 8.370 nan 0.000 0.521 305 G N -0.538 108.172 108.800 -0.149 0.000 2.339 305 G HA2 0.047 4.357 3.960 0.584 0.000 0.275 305 G HA3 0.047 4.357 3.960 0.584 0.000 0.275 305 G C -2.916 171.790 174.900 -0.323 0.000 1.323 305 G CA -1.091 43.790 45.100 -0.366 0.000 0.927 305 G HN -0.230 nan 8.290 nan 0.000 0.486 306 P HA 0.389 nan 4.420 nan 0.000 0.268 306 P C 0.785 177.876 177.300 -0.349 0.000 1.204 306 P CA 2.095 64.866 63.100 -0.549 0.000 0.768 306 P CB 0.881 32.202 31.700 -0.631 0.000 0.842 307 G N 1.107 109.690 108.800 -0.361 0.000 2.198 307 G HA2 -0.199 4.111 3.960 0.584 0.000 0.257 307 G HA3 -0.199 4.111 3.960 0.584 0.000 0.257 307 G C -0.110 174.698 174.900 -0.154 0.000 1.042 307 G CA -0.144 44.821 45.100 -0.225 0.000 0.791 307 G HN 0.462 nan 8.290 nan 0.000 0.502 308 K N -0.487 119.819 120.400 -0.155 0.000 2.385 308 K HA 0.553 5.223 4.320 0.584 0.000 0.248 308 K C -2.709 173.895 176.600 0.006 0.000 0.955 308 K CA -2.295 53.952 56.287 -0.067 0.000 0.816 308 K CB 1.994 34.462 32.500 -0.052 0.000 1.250 308 K HN -0.080 nan 8.250 nan 0.000 0.434 309 P HA -0.003 nan 4.420 nan 0.000 0.266 309 P C -1.079 176.291 177.300 0.116 0.000 1.195 309 P CA 0.341 63.459 63.100 0.031 0.000 0.768 309 P CB 0.026 31.715 31.700 -0.018 0.000 0.838 310 Y N -1.200 119.122 120.300 0.037 0.000 2.545 310 Y HA 0.623 5.527 4.550 0.590 0.000 0.348 310 Y C 1.245 177.195 175.900 0.084 0.000 1.002 310 Y CA -0.966 57.189 58.100 0.093 0.000 1.039 310 Y CB 0.815 39.391 38.460 0.194 0.000 1.271 310 Y HN 0.232 nan 8.280 nan 0.000 0.467 311 S N 0.633 116.392 115.700 0.099 0.000 2.348 311 S HA 0.073 4.894 4.470 0.584 0.000 0.219 311 S C 0.486 175.102 174.600 0.027 0.000 1.033 311 S CA 1.569 59.779 58.200 0.015 0.000 0.974 311 S CB -0.226 63.012 63.200 0.064 0.000 0.868 311 S HN 0.991 nan 8.310 nan 0.000 0.459 312 T N -0.621 114.057 114.554 0.206 0.000 2.840 312 T HA 0.407 5.107 4.350 0.584 0.000 0.317 312 T C 0.792 175.667 174.700 0.292 0.000 1.401 312 T CA -0.251 61.979 62.100 0.217 0.000 1.028 312 T CB 0.996 69.927 68.868 0.106 0.000 1.317 312 T HN 0.278 nan 8.240 nan 0.000 0.495 313 I N 1.089 121.764 120.570 0.175 0.000 2.830 313 I HA 0.402 4.922 4.170 0.584 0.000 0.263 313 I C 1.279 177.391 176.117 -0.010 0.000 1.230 313 I CA 0.877 62.151 61.300 -0.044 0.000 1.480 313 I CB -1.226 36.667 38.000 -0.177 0.000 1.095 313 I HN 1.017 nan 8.210 nan 0.000 0.455 314 G N 1.622 110.447 108.800 0.041 0.000 2.598 314 G HA2 -0.259 4.051 3.960 0.584 0.000 0.244 314 G HA3 -0.259 4.051 3.960 0.584 0.000 0.244 314 G C -0.370 174.528 174.900 -0.003 0.000 1.302 314 G CA 0.136 45.273 45.100 0.062 0.000 0.903 314 G HN 0.595 nan 8.290 nan 0.000 0.575 315 E N -0.180 120.049 120.200 0.049 0.000 2.405 315 E HA 0.529 5.229 4.350 0.584 0.000 0.253 315 E C 0.744 176.988 176.600 -0.593 0.000 1.257 315 E CA 0.189 56.526 56.400 -0.105 0.000 0.960 315 E CB 0.895 30.640 29.700 0.076 0.000 1.077 315 E HN 1.039 nan 8.360 nan 0.000 0.512 316 G N -0.868 107.368 108.800 -0.940 0.000 2.721 316 G HA2 0.212 4.522 3.960 0.584 0.000 0.296 316 G HA3 0.212 4.522 3.960 0.584 0.000 0.296 316 G C 0.052 174.224 174.900 -1.214 0.000 1.383 316 G CA -0.421 43.668 45.100 -1.686 0.000 0.788 316 G HN 0.373 nan 8.290 nan 0.000 0.500 317 S N -1.169 113.996 115.700 -0.891 0.000 2.371 317 S HA -0.013 4.807 4.470 0.584 0.000 0.224 317 S C 1.221 175.177 174.600 -1.073 0.000 1.029 317 S CA 1.616 59.399 58.200 -0.695 0.000 0.978 317 S CB -0.146 62.831 63.200 -0.371 0.000 0.833 317 S HN 0.622 nan 8.310 nan 0.000 0.466 318 W N 1.163 122.371 121.300 -0.154 0.000 2.701 318 W HA 0.334 5.342 4.660 0.580 0.000 0.254 318 W C 0.262 176.713 176.519 -0.113 0.000 1.017 318 W CA -0.545 56.748 57.345 -0.086 0.000 1.326 318 W CB 0.597 30.043 29.460 -0.023 0.000 0.881 318 W HN 0.163 nan 8.180 nan 0.000 0.647 319 E N -0.256 119.931 120.200 -0.020 0.000 2.390 319 E HA 0.509 5.209 4.350 0.584 0.000 0.277 319 E C -0.459 176.015 176.600 -0.211 0.000 0.939 319 E CA -0.991 55.359 56.400 -0.082 0.000 0.769 319 E CB 1.464 31.145 29.700 -0.031 0.000 1.251 319 E HN -0.284 nan 8.360 nan 0.000 0.450 320 S N 0.721 116.318 115.700 -0.171 0.000 2.642 320 S HA 0.252 5.073 4.470 0.584 0.000 0.308 320 S C 1.226 175.685 174.600 -0.236 0.000 1.255 320 S CA 1.055 59.139 58.200 -0.193 0.000 1.057 320 S CB 0.166 63.308 63.200 -0.097 0.000 0.785 320 S HN 1.121 nan 8.310 nan 0.000 0.500 321 G N 2.183 110.794 108.800 -0.315 0.000 2.179 321 G HA2 -0.251 4.060 3.960 0.584 0.000 0.260 321 G HA3 -0.251 4.060 3.960 0.584 0.000 0.260 321 G C -0.036 174.668 174.900 -0.327 0.000 0.977 321 G CA 0.206 45.132 45.100 -0.290 0.000 0.641 321 G HN 0.700 nan 8.290 nan 0.000 0.533 322 I N -1.098 119.193 120.570 -0.464 0.000 2.499 322 I HA 0.569 5.089 4.170 0.584 0.000 0.288 322 I C -0.718 175.122 176.117 -0.462 0.000 1.048 322 I CA -1.058 60.069 61.300 -0.288 0.000 1.062 322 I CB 1.516 39.423 38.000 -0.155 0.000 1.238 322 I HN 0.065 nan 8.210 nan 0.000 0.426 323 W N 3.899 125.250 121.300 0.085 0.000 2.656 323 W HA 0.401 5.408 4.660 0.578 0.000 0.327 323 W C -0.323 176.271 176.519 0.126 0.000 1.041 323 W CA -0.552 56.821 57.345 0.046 0.000 1.229 323 W CB 1.256 30.699 29.460 -0.029 0.000 1.397 323 W HN 0.305 nan 8.180 nan 0.000 0.479 324 D N 1.553 122.169 120.400 0.360 0.000 2.525 324 D HA -0.169 4.821 4.640 0.584 0.000 0.235 324 D C 0.848 177.283 176.300 0.225 0.000 1.137 324 D CA 0.410 54.588 54.000 0.297 0.000 0.868 324 D CB 0.491 41.448 40.800 0.261 0.000 1.180 324 D HN 0.467 nan 8.370 nan 0.000 0.465 325 Y N 3.478 123.846 120.300 0.113 0.000 2.256 325 Y HA -0.252 4.653 4.550 0.592 0.000 0.288 325 Y C 1.959 177.851 175.900 -0.013 0.000 1.155 325 Y CA 1.827 59.946 58.100 0.031 0.000 1.203 325 Y CB 0.040 38.550 38.460 0.083 0.000 0.980 325 Y HN 0.436 nan 8.280 nan 0.000 0.530 326 K N 0.418 120.675 120.400 -0.240 0.000 2.442 326 K HA -0.041 4.629 4.320 0.584 0.000 0.198 326 K C 1.214 177.663 176.600 -0.253 0.000 1.042 326 K CA 1.480 57.569 56.287 -0.330 0.000 0.958 326 K CB -0.629 31.792 32.500 -0.132 0.000 0.766 326 K HN 0.380 nan 8.250 nan 0.000 0.474 327 V N -1.551 118.250 119.914 -0.188 0.000 3.621 327 V HA 0.344 4.814 4.120 0.584 0.000 0.285 327 V C 0.292 176.224 176.094 -0.271 0.000 1.346 327 V CA -0.516 61.675 62.300 -0.182 0.000 1.104 327 V CB -0.515 31.250 31.823 -0.097 0.000 0.913 327 V HN 0.100 nan 8.190 nan 0.000 0.432 328 L N 2.170 123.184 121.223 -0.349 0.000 2.334 328 L HA 0.642 5.332 4.340 0.584 0.000 0.273 328 L C -2.401 174.287 176.870 -0.302 0.000 1.013 328 L CA -2.044 52.542 54.840 -0.423 0.000 0.816 328 L CB 2.456 44.070 42.059 -0.742 0.000 1.278 328 L HN 0.005 nan 8.230 nan 0.000 0.431 329 P HA 0.221 nan 4.420 nan 0.000 0.276 329 P C -1.375 175.820 177.300 -0.176 0.000 1.244 329 P CA -0.601 62.411 63.100 -0.146 0.000 0.801 329 P CB 0.829 32.544 31.700 0.025 0.000 1.006 330 K N 0.597 120.871 120.400 -0.210 0.000 2.098 330 K HA 0.522 5.193 4.320 0.584 0.000 0.257 330 K C 0.267 176.779 176.600 -0.146 0.000 0.999 330 K CA -0.737 55.419 56.287 -0.218 0.000 0.924 330 K CB 0.818 33.132 32.500 -0.309 0.000 1.028 330 K HN 0.535 nan 8.250 nan 0.000 0.466 331 A N 0.457 123.199 122.820 -0.130 0.000 2.565 331 A HA 0.318 4.988 4.320 0.584 0.000 0.237 331 A C 1.249 178.777 177.584 -0.095 0.000 1.053 331 A CA 1.152 53.132 52.037 -0.095 0.000 0.755 331 A CB -0.874 18.075 19.000 -0.085 0.000 0.980 331 A HN 0.951 nan 8.150 nan 0.000 0.506 332 G N 0.538 109.295 108.800 -0.072 0.000 2.195 332 G HA2 0.169 4.479 3.960 0.584 0.000 0.246 332 G HA3 0.169 4.479 3.960 0.584 0.000 0.246 332 G C 0.472 175.329 174.900 -0.072 0.000 0.984 332 G CA 0.516 45.575 45.100 -0.069 0.000 0.633 332 G HN 2.269 nan 8.290 nan 0.000 0.525 333 A N 0.385 123.163 122.820 -0.069 0.000 2.312 333 A HA 0.859 5.529 4.320 0.584 0.000 0.326 333 A C 0.457 178.038 177.584 -0.006 0.000 1.172 333 A CA 0.772 52.781 52.037 -0.047 0.000 0.821 333 A CB 0.971 19.940 19.000 -0.051 0.000 1.166 333 A HN 1.701 nan 8.150 nan 0.000 0.493 334 T N -0.284 114.284 114.554 0.023 0.000 2.829 334 T HA 0.548 5.249 4.350 0.584 0.000 0.282 334 T C -0.315 174.393 174.700 0.012 0.000 0.990 334 T CA -0.590 61.523 62.100 0.022 0.000 1.028 334 T CB 0.902 69.786 68.868 0.026 0.000 0.951 334 T HN 0.497 nan 8.240 nan 0.000 0.460 335 V N 5.024 124.940 119.914 0.003 0.000 2.488 335 V HA 0.349 4.819 4.120 0.584 0.000 0.277 335 V C 0.312 176.326 176.094 -0.133 0.000 1.046 335 V CA -0.433 61.850 62.300 -0.028 0.000 0.986 335 V CB 0.135 31.972 31.823 0.023 0.000 0.989 335 V HN 0.804 nan 8.190 nan 0.000 0.475 336 I N 3.980 124.365 120.570 -0.309 0.000 2.474 336 I HA 0.419 4.940 4.170 0.584 0.000 0.294 336 I C 0.038 175.979 176.117 -0.293 0.000 1.005 336 I CA -0.281 60.776 61.300 -0.405 0.000 1.113 336 I CB 2.164 39.669 38.000 -0.826 0.000 1.289 336 I HN 0.478 nan 8.210 nan 0.000 0.436 337 T N 3.309 117.781 114.554 -0.138 0.000 2.770 337 T HA 0.181 4.881 4.350 0.584 0.000 0.283 337 T C -0.592 174.110 174.700 0.003 0.000 0.988 337 T CA -0.406 61.660 62.100 -0.057 0.000 0.957 337 T CB 1.048 69.891 68.868 -0.042 0.000 0.930 337 T HN 0.435 nan 8.240 nan 0.000 0.443 338 D N 2.191 122.621 120.400 0.050 0.000 2.443 338 D HA 0.189 5.179 4.640 0.584 0.000 0.221 338 D C 1.321 177.633 176.300 0.021 0.000 1.097 338 D CA -0.500 53.535 54.000 0.059 0.000 0.865 338 D CB 1.027 41.876 40.800 0.081 0.000 1.034 338 D HN 0.464 nan 8.370 nan 0.000 0.511 339 S N 2.642 118.360 115.700 0.030 0.000 2.461 339 S HA -0.037 4.783 4.470 0.584 0.000 0.228 339 S C 1.899 176.543 174.600 0.075 0.000 1.005 339 S CA 0.605 58.833 58.200 0.046 0.000 0.942 339 S CB 0.059 63.278 63.200 0.032 0.000 0.776 339 S HN 0.381 nan 8.310 nan 0.000 0.514 340 A N 1.831 124.679 122.820 0.046 0.000 1.897 340 A HA 0.475 5.145 4.320 0.584 0.000 0.215 340 A C 2.405 180.055 177.584 0.111 0.000 1.181 340 A CA 1.343 53.397 52.037 0.030 0.000 0.620 340 A CB -1.202 17.802 19.000 0.007 0.000 0.821 340 A HN 0.855 nan 8.150 nan 0.000 0.443 341 A N -1.511 121.363 122.820 0.091 0.000 2.169 341 A HA 0.418 5.088 4.320 0.584 0.000 0.212 341 A C 1.636 179.252 177.584 0.053 0.000 1.153 341 A CA 1.107 53.188 52.037 0.073 0.000 0.756 341 A CB -0.935 18.011 19.000 -0.090 0.000 0.813 341 A HN 1.940 nan 8.150 nan 0.000 0.471 342 G N -1.263 107.585 108.800 0.081 0.000 2.353 342 G HA2 0.261 4.571 3.960 0.584 0.000 0.294 342 G HA3 0.261 4.571 3.960 0.584 0.000 0.294 342 G C 0.022 174.819 174.900 -0.172 0.000 1.077 342 G CA 0.441 45.505 45.100 -0.060 0.000 1.098 342 G HN 1.765 nan 8.290 nan 0.000 0.511 343 A N -0.477 122.256 122.820 -0.145 0.000 2.594 343 A HA 1.045 5.716 4.320 0.584 0.000 0.295 343 A C 0.002 177.554 177.584 -0.053 0.000 1.071 343 A CA 0.327 52.270 52.037 -0.157 0.000 0.685 343 A CB 1.529 20.300 19.000 -0.382 0.000 1.285 343 A HN 1.819 nan 8.150 nan 0.000 0.405 344 T N -0.805 113.735 114.554 -0.024 0.000 2.908 344 T HA 0.849 5.549 4.350 0.584 0.000 0.290 344 T C -0.697 174.092 174.700 0.148 0.000 1.034 344 T CA -0.491 61.595 62.100 -0.024 0.000 1.010 344 T CB 1.308 70.038 68.868 -0.231 0.000 1.068 344 T HN 1.700 nan 8.240 nan 0.000 0.481 345 Y N -1.354 118.950 120.300 0.007 0.000 2.592 345 Y HA 0.699 5.597 4.550 0.580 0.000 0.334 345 Y C -0.646 175.388 175.900 0.224 0.000 1.136 345 Y CA -1.328 56.866 58.100 0.158 0.000 1.042 345 Y CB 0.899 39.500 38.460 0.234 0.000 1.325 345 Y HN 0.880 nan 8.280 nan 0.000 0.457 346 S N 1.821 117.784 115.700 0.438 0.000 2.541 346 S HA 0.642 5.462 4.470 0.584 0.000 0.283 346 S C -1.518 173.305 174.600 0.373 0.000 1.196 346 S CA -0.494 57.881 58.200 0.292 0.000 1.062 346 S CB 1.408 64.789 63.200 0.301 0.000 1.009 346 S HN 0.829 nan 8.310 nan 0.000 0.502 347 Y N 1.463 121.829 120.300 0.111 0.000 2.373 347 Y HA 0.444 5.343 4.550 0.583 0.000 0.336 347 Y C -1.290 174.657 175.900 0.078 0.000 0.979 347 Y CA -0.949 57.247 58.100 0.160 0.000 1.080 347 Y CB 1.775 40.373 38.460 0.229 0.000 1.190 347 Y HN 0.829 nan 8.280 nan 0.000 0.446 348 D N 3.371 123.424 120.400 -0.578 0.000 2.427 348 D HA 0.130 5.121 4.640 0.584 0.000 0.226 348 D C 0.718 176.621 176.300 -0.662 0.000 1.076 348 D CA 0.184 53.924 54.000 -0.434 0.000 0.849 348 D CB 1.542 42.178 40.800 -0.274 0.000 1.052 348 D HN 0.711 nan 8.370 nan 0.000 0.515 349 S N 1.944 117.444 115.700 -0.333 0.000 2.419 349 S HA -0.202 4.618 4.470 0.584 0.000 0.233 349 S C 1.879 176.435 174.600 -0.073 0.000 1.016 349 S CA 1.328 59.470 58.200 -0.096 0.000 0.974 349 S CB -0.155 63.111 63.200 0.109 0.000 0.786 349 S HN 0.429 nan 8.310 nan 0.000 0.492 350 S N 2.429 118.072 115.700 -0.096 0.000 2.377 350 S HA -0.049 4.771 4.470 0.584 0.000 0.223 350 S C 1.944 176.509 174.600 -0.059 0.000 1.030 350 S CA 0.992 59.159 58.200 -0.055 0.000 0.970 350 S CB -0.877 62.293 63.200 -0.049 0.000 0.830 350 S HN 0.760 nan 8.310 nan 0.000 0.473 351 S N 0.494 116.134 115.700 -0.099 0.000 2.556 351 S HA 0.333 5.154 4.470 0.584 0.000 0.216 351 S C 0.567 175.126 174.600 -0.068 0.000 0.970 351 S CA -0.320 57.838 58.200 -0.071 0.000 0.912 351 S CB -0.565 62.589 63.200 -0.077 0.000 0.790 351 S HN 0.547 nan 8.310 nan 0.000 0.504 352 R N 0.818 121.235 120.500 -0.138 0.000 3.333 352 R HA -0.106 4.584 4.340 0.584 0.000 0.256 352 R C -1.030 175.244 176.300 -0.043 0.000 1.010 352 R CA 0.912 56.959 56.100 -0.089 0.000 0.680 352 R CB -2.666 27.696 30.300 0.104 0.000 1.102 352 R HN 0.405 nan 8.270 nan 0.000 0.440 353 T N 0.997 115.410 114.554 -0.236 0.000 2.779 353 T HA 0.501 5.201 4.350 0.584 0.000 0.280 353 T C 0.053 174.792 174.700 0.065 0.000 0.987 353 T CA -0.537 61.548 62.100 -0.024 0.000 0.966 353 T CB 1.463 70.303 68.868 -0.046 0.000 0.933 353 T HN 0.230 nan 8.240 nan 0.000 0.442 354 M N 5.225 125.014 119.600 0.314 0.000 2.364 354 M HA 0.626 5.456 4.480 0.584 0.000 0.334 354 M C -1.714 174.811 176.300 0.375 0.000 1.107 354 M CA -0.752 54.823 55.300 0.459 0.000 0.988 354 M CB 0.795 33.644 32.600 0.414 0.000 1.673 354 M HN 0.532 nan 8.290 nan 0.000 0.441 355 I N 3.249 124.059 120.570 0.400 0.000 2.439 355 I HA 0.233 4.753 4.170 0.584 0.000 0.285 355 I C -0.464 175.954 176.117 0.503 0.000 1.021 355 I CA -0.598 60.926 61.300 0.373 0.000 1.091 355 I CB 2.030 40.176 38.000 0.243 0.000 1.242 355 I HN 0.643 nan 8.210 nan 0.000 0.439 356 S N 7.282 123.241 115.700 0.433 0.000 2.416 356 S HA 0.538 5.358 4.470 0.584 0.000 0.287 356 S C -0.829 174.014 174.600 0.406 0.000 1.139 356 S CA -0.190 58.255 58.200 0.408 0.000 1.058 356 S CB -0.082 63.315 63.200 0.329 0.000 0.967 356 S HN 0.514 nan 8.310 nan 0.000 0.495 357 Y N 1.396 121.795 120.300 0.165 0.000 2.725 357 Y HA 0.656 5.558 4.550 0.588 0.000 0.333 357 Y C -1.567 174.361 175.900 0.047 0.000 1.242 357 Y CA -1.420 56.722 58.100 0.069 0.000 1.059 357 Y CB 0.656 39.196 38.460 0.133 0.000 1.306 357 Y HN 0.266 nan 8.280 nan 0.000 0.454 358 D N 1.705 122.025 120.400 -0.133 0.000 2.280 358 D HA 0.319 5.309 4.640 0.584 0.000 0.236 358 D C -0.203 175.911 176.300 -0.310 0.000 1.082 358 D CA -0.157 53.686 54.000 -0.261 0.000 0.834 358 D CB 1.796 42.513 40.800 -0.139 0.000 1.100 358 D HN 0.766 nan 8.370 nan 0.000 0.486 359 T N -0.203 114.132 114.554 -0.365 0.000 2.816 359 T HA 0.277 4.978 4.350 0.584 0.000 0.282 359 T C -1.750 172.911 174.700 -0.065 0.000 0.993 359 T CA -1.461 60.571 62.100 -0.114 0.000 0.994 359 T CB 1.333 70.137 68.868 -0.106 0.000 1.025 359 T HN -0.042 nan 8.240 nan 0.000 0.529 360 P HA -0.088 nan 4.420 nan 0.000 0.215 360 P C 0.989 178.294 177.300 0.008 0.000 1.157 360 P CA 1.111 64.222 63.100 0.019 0.000 0.874 360 P CB -0.066 31.679 31.700 0.075 0.000 0.790 361 D N -1.662 118.742 120.400 0.007 0.000 2.178 361 D HA -0.146 4.845 4.640 0.584 0.000 0.201 361 D C 1.761 178.052 176.300 -0.014 0.000 0.980 361 D CA 1.050 55.050 54.000 0.001 0.000 0.842 361 D CB -0.665 40.135 40.800 0.000 0.000 0.948 361 D HN 0.073 nan 8.370 nan 0.000 0.472 362 M N 0.167 119.739 119.600 -0.045 0.000 2.175 362 M HA -0.093 4.737 4.480 0.584 0.000 0.264 362 M C 1.851 178.130 176.300 -0.036 0.000 1.063 362 M CA 0.995 56.258 55.300 -0.062 0.000 1.119 362 M CB -0.248 32.282 32.600 -0.117 0.000 1.377 362 M HN -0.149 nan 8.290 nan 0.000 0.415 363 V N 0.291 120.196 119.914 -0.015 0.000 2.295 363 V HA -0.298 4.172 4.120 0.584 0.000 0.246 363 V C 2.393 178.516 176.094 0.048 0.000 1.049 363 V CA 1.982 64.305 62.300 0.038 0.000 1.024 363 V CB -0.785 31.093 31.823 0.091 0.000 0.648 363 V HN 0.459 nan 8.190 nan 0.000 0.447 364 R N -0.319 120.204 120.500 0.039 0.000 2.091 364 R HA -0.165 4.525 4.340 0.584 0.000 0.238 364 R C 2.392 178.720 176.300 0.047 0.000 1.136 364 R CA 1.997 58.123 56.100 0.044 0.000 0.959 364 R CB -0.791 29.530 30.300 0.036 0.000 0.856 364 R HN 0.496 nan 8.270 nan 0.000 0.437 365 T N 1.100 115.675 114.554 0.033 0.000 2.777 365 T HA -0.089 4.611 4.350 0.584 0.000 0.266 365 T C 1.661 176.398 174.700 0.062 0.000 1.040 365 T CA 1.197 63.323 62.100 0.044 0.000 1.141 365 T CB 0.000 68.881 68.868 0.021 0.000 0.868 365 T HN 0.288 nan 8.240 nan 0.000 0.444 366 K N 0.639 121.055 120.400 0.026 0.000 2.057 366 K HA -0.041 4.629 4.320 0.584 0.000 0.207 366 K C 2.303 178.976 176.600 0.121 0.000 1.049 366 K CA 0.941 57.254 56.287 0.043 0.000 0.931 366 K CB -0.454 32.032 32.500 -0.024 0.000 0.714 366 K HN 0.153 nan 8.250 nan 0.000 0.440 367 V N 0.900 120.864 119.914 0.082 0.000 2.343 367 V HA -0.254 4.216 4.120 0.584 0.000 0.247 367 V C 2.406 178.547 176.094 0.078 0.000 1.051 367 V CA 1.857 64.202 62.300 0.075 0.000 1.036 367 V CB -0.377 31.488 31.823 0.071 0.000 0.654 367 V HN 0.337 nan 8.190 nan 0.000 0.451 368 S N -1.283 114.471 115.700 0.089 0.000 2.370 368 S HA -0.265 4.555 4.470 0.584 0.000 0.226 368 S C 1.975 176.644 174.600 0.116 0.000 1.033 368 S CA 2.108 60.361 58.200 0.088 0.000 1.011 368 S CB -0.433 62.821 63.200 0.091 0.000 0.852 368 S HN 0.722 nan 8.310 nan 0.000 0.457 369 Y N 1.915 122.233 120.300 0.031 0.000 2.181 369 Y HA -0.065 4.875 4.550 0.650 0.000 0.288 369 Y C 2.264 178.176 175.900 0.021 0.000 1.146 369 Y CA 1.370 59.496 58.100 0.043 0.000 1.164 369 Y CB -0.887 37.591 38.460 0.031 0.000 0.982 369 Y HN 0.259 nan 8.280 nan 0.000 0.515 370 A N 0.583 123.357 122.820 -0.077 0.000 1.898 370 A HA -0.164 4.506 4.320 0.584 0.000 0.216 370 A C 2.236 179.730 177.584 -0.151 0.000 1.181 370 A CA 1.796 53.733 52.037 -0.168 0.000 0.620 370 A CB -0.602 18.398 19.000 -0.001 0.000 0.819 370 A HN 0.524 nan 8.150 nan 0.000 0.442 371 K N -0.821 119.536 120.400 -0.071 0.000 2.103 371 K HA -0.134 4.537 4.320 0.584 0.000 0.207 371 K C 2.032 178.586 176.600 -0.077 0.000 1.048 371 K CA 1.154 57.410 56.287 -0.052 0.000 0.930 371 K CB -0.431 32.062 32.500 -0.011 0.000 0.716 371 K HN 0.491 nan 8.250 nan 0.000 0.444 372 G N 0.721 109.459 108.800 -0.104 0.000 2.443 372 G HA2 -0.178 4.132 3.960 0.584 0.000 0.219 372 G HA3 -0.178 4.132 3.960 0.584 0.000 0.219 372 G C 1.287 176.104 174.900 -0.138 0.000 1.131 372 G CA 0.461 45.501 45.100 -0.100 0.000 0.775 372 G HN 0.137 nan 8.290 nan 0.000 0.547 373 L N 0.041 121.129 121.223 -0.224 0.000 2.585 373 L HA 0.297 4.987 4.340 0.584 0.000 0.226 373 L C 1.874 178.669 176.870 -0.125 0.000 1.113 373 L CA 0.331 55.053 54.840 -0.195 0.000 0.876 373 L CB 0.136 42.016 42.059 -0.300 0.000 1.072 373 L HN 0.281 nan 8.230 nan 0.000 0.468 374 G N 1.236 109.973 108.800 -0.104 0.000 2.273 374 G HA2 -0.273 4.037 3.960 0.584 0.000 0.280 374 G HA3 -0.273 4.037 3.960 0.584 0.000 0.280 374 G C 0.296 175.158 174.900 -0.063 0.000 1.047 374 G CA -0.087 44.973 45.100 -0.067 0.000 0.869 374 G HN 0.226 nan 8.290 nan 0.000 0.502 375 L N -0.936 120.238 121.223 -0.082 0.000 2.483 375 L HA 0.344 5.034 4.340 0.584 0.000 0.277 375 L C 2.049 178.895 176.870 -0.040 0.000 1.248 375 L CA 0.486 55.288 54.840 -0.064 0.000 0.825 375 L CB 0.155 42.170 42.059 -0.074 0.000 1.096 375 L HN 0.212 nan 8.230 nan 0.000 0.512 376 G N -0.259 108.521 108.800 -0.034 0.000 2.572 376 G HA2 0.390 4.700 3.960 0.584 0.000 0.216 376 G HA3 0.390 4.700 3.960 0.584 0.000 0.216 376 G C 0.571 175.463 174.900 -0.013 0.000 1.133 376 G CA 0.694 45.781 45.100 -0.023 0.000 0.791 376 G HN 0.983 nan 8.290 nan 0.000 0.538 377 G N -1.231 107.560 108.800 -0.015 0.000 2.373 377 G HA2 0.361 4.671 3.960 0.584 0.000 0.250 377 G HA3 0.361 4.671 3.960 0.584 0.000 0.250 377 G C -1.091 173.801 174.900 -0.013 0.000 1.304 377 G CA 0.029 45.133 45.100 0.007 0.000 0.948 377 G HN 0.462 nan 8.290 nan 0.000 0.474 378 S N 0.157 115.859 115.700 0.003 0.000 2.621 378 S HA 0.842 5.662 4.470 0.584 0.000 0.302 378 S C -0.259 174.278 174.600 -0.105 0.000 1.093 378 S CA -0.527 57.619 58.200 -0.090 0.000 1.017 378 S CB 1.700 64.862 63.200 -0.064 0.000 1.077 378 S HN 0.824 nan 8.310 nan 0.000 0.517 379 M N 2.222 121.653 119.600 -0.281 0.000 2.501 379 M HA 0.617 5.448 4.480 0.584 0.000 0.293 379 M C -2.434 173.684 176.300 -0.304 0.000 1.192 379 M CA -0.641 54.590 55.300 -0.115 0.000 0.886 379 M CB 1.500 34.132 32.600 0.053 0.000 1.710 379 M HN 0.674 nan 8.290 nan 0.000 0.457 380 F N 2.868 122.975 119.950 0.262 0.000 2.556 380 F HA 0.486 5.372 4.527 0.599 0.000 0.314 380 F C -0.988 175.052 175.800 0.399 0.000 1.106 380 F CA -0.522 57.633 58.000 0.258 0.000 0.911 380 F CB 1.636 40.708 39.000 0.120 0.000 1.190 380 F HN 0.554 nan 8.300 nan 0.000 0.448 381 W N 5.252 126.712 121.300 0.268 0.000 2.361 381 W HA 0.534 5.543 4.660 0.582 0.000 0.314 381 W C -1.275 175.319 176.519 0.125 0.000 1.041 381 W CA -0.615 56.786 57.345 0.095 0.000 1.241 381 W CB 1.642 30.952 29.460 -0.250 0.000 1.279 381 W HN 0.739 nan 8.180 nan 0.000 0.436 382 E N 3.063 123.056 120.200 -0.345 0.000 2.445 382 E HA 0.653 5.353 4.350 0.584 0.000 0.273 382 E C 0.430 176.769 176.600 -0.435 0.000 0.961 382 E CA -0.501 55.512 56.400 -0.645 0.000 0.807 382 E CB 0.693 29.429 29.700 -1.607 0.000 1.362 382 E HN 0.160 nan 8.360 nan 0.000 0.453 383 A N 0.795 123.341 122.820 -0.457 0.000 1.883 383 A HA -0.211 4.459 4.320 0.584 0.000 0.217 383 A C 2.110 179.184 177.584 -0.850 0.000 1.186 383 A CA 2.806 54.586 52.037 -0.428 0.000 0.624 383 A CB -1.445 17.442 19.000 -0.189 0.000 0.822 383 A HN 0.763 nan 8.150 nan 0.000 0.444 384 S N -0.132 114.867 115.700 -1.169 0.000 2.423 384 S HA 0.126 4.946 4.470 0.584 0.000 0.231 384 S C 1.820 175.974 174.600 -0.743 0.000 1.014 384 S CA 1.207 58.461 58.200 -1.578 0.000 0.965 384 S CB -0.468 62.087 63.200 -1.074 0.000 0.785 384 S HN 0.959 nan 8.310 nan 0.000 0.495 385 A N 0.639 123.209 122.820 -0.417 0.000 2.238 385 A HA 0.242 4.912 4.320 0.584 0.000 0.208 385 A C 0.732 178.313 177.584 -0.005 0.000 1.177 385 A CA 0.174 52.147 52.037 -0.107 0.000 0.804 385 A CB -0.431 18.587 19.000 0.031 0.000 0.823 385 A HN 0.514 nan 8.150 nan 0.000 0.482 386 D N 0.655 121.013 120.400 -0.070 0.000 2.339 386 D HA 0.273 5.264 4.640 0.584 0.000 0.245 386 D C 0.262 176.605 176.300 0.071 0.000 1.115 386 D CA 0.004 54.062 54.000 0.096 0.000 0.917 386 D CB 0.636 41.422 40.800 -0.023 0.000 1.192 386 D HN 0.203 nan 8.370 nan 0.000 0.428 387 K N 0.207 120.686 120.400 0.131 0.000 2.187 387 K HA 0.272 4.942 4.320 0.584 0.000 0.247 387 K C 0.352 176.983 176.600 0.053 0.000 1.019 387 K CA -0.259 56.038 56.287 0.017 0.000 0.893 387 K CB 0.431 32.908 32.500 -0.039 0.000 1.025 387 K HN 0.557 nan 8.250 nan 0.000 0.500 388 T N -2.063 112.508 114.554 0.029 0.000 2.948 388 T HA 0.623 5.324 4.350 0.584 0.000 0.285 388 T C 0.679 175.393 174.700 0.024 0.000 1.019 388 T CA -0.280 61.838 62.100 0.030 0.000 1.013 388 T CB 1.479 70.362 68.868 0.026 0.000 1.117 388 T HN 0.830 nan 8.240 nan 0.000 0.533 389 G N 1.270 110.080 108.800 0.016 0.000 2.601 389 G HA2 -0.301 4.009 3.960 0.584 0.000 0.261 389 G HA3 -0.301 4.009 3.960 0.584 0.000 0.261 389 G C 1.073 175.984 174.900 0.018 0.000 1.289 389 G CA 1.095 46.202 45.100 0.012 0.000 0.920 389 G HN 1.953 nan 8.290 nan 0.000 0.571 390 S N -0.898 114.813 115.700 0.020 0.000 2.423 390 S HA -0.050 4.770 4.470 0.584 0.000 0.231 390 S C 1.542 176.169 174.600 0.044 0.000 1.014 390 S CA 1.993 60.208 58.200 0.024 0.000 0.965 390 S CB -0.044 63.168 63.200 0.021 0.000 0.785 390 S HN 0.578 nan 8.310 nan 0.000 0.495 391 D N 1.961 122.399 120.400 0.064 0.000 2.378 391 D HA 0.100 5.090 4.640 0.584 0.000 0.222 391 D C 0.653 177.067 176.300 0.190 0.000 0.980 391 D CA 0.320 54.395 54.000 0.124 0.000 0.907 391 D CB -0.355 40.510 40.800 0.110 0.000 0.899 391 D HN 0.441 nan 8.370 nan 0.000 0.527 392 S N 0.243 116.008 115.700 0.108 0.000 2.575 392 S HA -0.014 4.806 4.470 0.584 0.000 0.295 392 S C 1.657 176.241 174.600 -0.028 0.000 1.267 392 S CA -0.390 57.852 58.200 0.069 0.000 1.074 392 S CB 0.272 63.470 63.200 -0.004 0.000 0.829 392 S HN 0.133 nan 8.310 nan 0.000 0.497 393 L N 5.389 126.521 121.223 -0.152 0.000 2.056 393 L HA -0.114 4.576 4.340 0.584 0.000 0.207 393 L C 2.181 178.739 176.870 -0.519 0.000 1.078 393 L CA 1.276 55.908 54.840 -0.346 0.000 0.749 393 L CB -0.540 41.211 42.059 -0.512 0.000 0.901 393 L HN 0.739 nan 8.230 nan 0.000 0.433 394 I N 0.114 120.272 120.570 -0.686 0.000 2.163 394 I HA -0.222 4.298 4.170 0.584 0.000 0.243 394 I C 2.672 178.677 176.117 -0.187 0.000 1.085 394 I CA 1.583 62.535 61.300 -0.580 0.000 1.347 394 I CB -0.865 36.903 38.000 -0.387 0.000 1.044 394 I HN 0.246 nan 8.210 nan 0.000 0.408 395 G N -0.054 108.667 108.800 -0.132 0.000 2.418 395 G HA2 -0.227 4.083 3.960 0.584 0.000 0.217 395 G HA3 -0.227 4.083 3.960 0.584 0.000 0.217 395 G C 1.675 176.563 174.900 -0.020 0.000 1.158 395 G CA 1.451 46.517 45.100 -0.057 0.000 0.771 395 G HN 0.292 nan 8.290 nan 0.000 0.545 396 T N 1.654 116.197 114.554 -0.019 0.000 2.708 396 T HA 0.016 4.716 4.350 0.584 0.000 0.266 396 T C 2.842 177.577 174.700 0.059 0.000 1.037 396 T CA 1.594 63.706 62.100 0.020 0.000 1.146 396 T CB -0.482 68.397 68.868 0.018 0.000 0.865 396 T HN 0.385 nan 8.240 nan 0.000 0.435 397 A N 1.677 124.561 122.820 0.107 0.000 1.869 397 A HA -0.130 4.540 4.320 0.584 0.000 0.218 397 A C 2.254 179.920 177.584 0.138 0.000 1.203 397 A CA 1.803 53.956 52.037 0.193 0.000 0.638 397 A CB -1.067 18.191 19.000 0.430 0.000 0.831 397 A HN 0.410 nan 8.150 nan 0.000 0.450 398 L N 0.062 121.350 121.223 0.109 0.000 2.042 398 L HA -0.111 4.579 4.340 0.584 0.000 0.210 398 L C 2.513 179.419 176.870 0.060 0.000 1.076 398 L CA 2.605 57.496 54.840 0.084 0.000 0.749 398 L CB -0.905 41.167 42.059 0.022 0.000 0.893 398 L HN 0.324 nan 8.230 nan 0.000 0.432 399 S N -0.804 114.921 115.700 0.042 0.000 2.368 399 S HA -0.161 4.659 4.470 0.584 0.000 0.225 399 S C 1.941 176.566 174.600 0.042 0.000 1.030 399 S CA 1.499 59.719 58.200 0.033 0.000 0.999 399 S CB -0.322 62.892 63.200 0.024 0.000 0.844 399 S HN 0.600 nan 8.310 nan 0.000 0.459 400 S N 1.214 116.946 115.700 0.053 0.000 2.406 400 S HA 0.110 4.931 4.470 0.584 0.000 0.228 400 S C 1.828 176.461 174.600 0.055 0.000 1.020 400 S CA 0.859 59.091 58.200 0.053 0.000 0.965 400 S CB -0.232 63.003 63.200 0.060 0.000 0.798 400 S HN 0.420 nan 8.310 nan 0.000 0.488 401 M N 0.194 119.834 119.600 0.068 0.000 2.236 401 M HA 0.097 4.927 4.480 0.584 0.000 0.266 401 M C 1.928 178.263 176.300 0.058 0.000 1.070 401 M CA 1.266 56.606 55.300 0.067 0.000 1.137 401 M CB -0.138 32.517 32.600 0.091 0.000 1.378 401 M HN 0.577 nan 8.290 nan 0.000 0.426 402 G N -0.272 108.563 108.800 0.059 0.000 2.163 402 G HA2 -0.190 4.120 3.960 0.584 0.000 0.207 402 G HA3 -0.190 4.120 3.960 0.584 0.000 0.207 402 G C 0.019 174.952 174.900 0.056 0.000 2.263 402 G CA -0.038 45.091 45.100 0.049 0.000 1.616 402 G HN 0.560 nan 8.290 nan 0.000 0.521 403 S N -0.072 115.669 115.700 0.069 0.000 2.634 403 S HA 0.706 5.526 4.470 0.584 0.000 0.296 403 S C -0.865 173.822 174.600 0.146 0.000 1.104 403 S CA -0.105 58.149 58.200 0.089 0.000 0.920 403 S CB 2.384 65.623 63.200 0.065 0.000 1.111 403 S HN 1.110 nan 8.310 nan 0.000 0.493 404 H N 0.830 119.918 119.070 0.030 0.000 2.473 404 H HA 0.416 5.322 4.556 0.582 0.000 0.327 404 H C -0.463 174.888 175.328 0.039 0.000 1.105 404 H CA 0.038 56.109 56.048 0.039 0.000 1.280 404 H CB 0.919 30.699 29.762 0.031 0.000 1.450 404 H HN 0.828 nan 8.280 nan 0.000 0.492 405 D N 2.211 122.475 120.400 -0.226 0.000 3.264 405 D HA -0.160 4.831 4.640 0.584 0.000 0.213 405 D C 0.654 176.872 176.300 -0.137 0.000 1.112 405 D CA 1.218 55.111 54.000 -0.179 0.000 0.777 405 D CB 0.494 41.170 40.800 -0.206 0.000 1.156 405 D HN 0.563 nan 8.370 nan 0.000 0.556 406 S N 1.535 117.206 115.700 -0.049 0.000 2.603 406 S HA -0.023 4.797 4.470 0.584 0.000 0.220 406 S C 0.664 175.252 174.600 -0.020 0.000 0.967 406 S CA -0.288 57.900 58.200 -0.021 0.000 0.920 406 S CB -0.260 62.938 63.200 -0.003 0.000 0.773 406 S HN 0.440 nan 8.310 nan 0.000 0.529 407 T N 4.334 118.872 114.554 -0.027 0.000 2.758 407 T HA 0.064 4.764 4.350 0.584 0.000 0.281 407 T C 0.144 174.846 174.700 0.003 0.000 0.963 407 T CA 0.158 62.254 62.100 -0.006 0.000 1.201 407 T CB 0.121 68.992 68.868 0.006 0.000 0.906 407 T HN 0.381 nan 8.240 nan 0.000 0.528 408 Q N 3.002 122.826 119.800 0.040 0.000 2.394 408 Q HA 0.181 4.871 4.340 0.584 0.000 0.248 408 Q C 0.690 176.762 176.000 0.120 0.000 0.992 408 Q CA -0.424 55.411 55.803 0.054 0.000 0.888 408 Q CB 0.518 29.292 28.738 0.060 0.000 1.257 408 Q HN 0.780 nan 8.270 nan 0.000 0.462 409 N N -0.465 118.254 118.700 0.031 0.000 2.405 409 N HA 0.185 5.275 4.740 0.584 0.000 0.269 409 N C -0.748 174.639 175.510 -0.206 0.000 1.249 409 N CA -0.663 52.384 53.050 -0.005 0.000 0.974 409 N CB 0.406 38.849 38.487 -0.075 0.000 1.204 409 N HN 0.518 nan 8.380 nan 0.000 0.565 410 C N 0.367 119.377 119.300 -0.484 0.000 2.319 410 C HA 0.533 5.343 4.460 0.584 0.000 0.335 410 C C 0.408 175.333 174.990 -0.107 0.000 1.274 410 C CA -0.753 57.881 59.018 -0.639 0.000 1.806 410 C CB -1.496 25.544 27.740 -1.168 0.000 2.329 410 C HN 0.671 nan 8.230 nan 0.000 0.524 411 L N 5.180 126.361 121.223 -0.072 0.000 3.202 411 L HA 0.305 4.995 4.340 0.584 0.000 0.278 411 L C 0.569 177.547 176.870 0.180 0.000 1.268 411 L CA 0.301 55.239 54.840 0.163 0.000 1.034 411 L CB 0.013 42.112 42.059 0.067 0.000 1.407 411 L HN 0.669 nan 8.230 nan 0.000 0.581 412 S N -0.044 115.610 115.700 -0.078 0.000 2.707 412 S HA 0.533 5.353 4.470 0.584 0.000 0.312 412 S C -1.056 173.312 174.600 -0.387 0.000 1.116 412 S CA -0.177 57.965 58.200 -0.098 0.000 1.078 412 S CB 0.534 63.687 63.200 -0.078 0.000 0.997 412 S HN 0.249 nan 8.310 nan 0.000 0.477 413 Y N 5.459 125.858 120.300 0.165 0.000 2.470 413 Y HA 0.334 5.234 4.550 0.583 0.000 0.352 413 Y C -1.780 174.171 175.900 0.085 0.000 0.967 413 Y CA -1.559 56.640 58.100 0.165 0.000 1.121 413 Y CB 1.094 39.637 38.460 0.139 0.000 1.149 413 Y HN 0.505 nan 8.280 nan 0.000 0.641 414 P HA -0.192 nan 4.420 nan 0.000 0.220 414 P C 0.796 178.096 177.300 -0.000 0.000 1.148 414 P CA 1.465 64.615 63.100 0.082 0.000 0.803 414 P CB 0.523 32.293 31.700 0.117 0.000 0.782 415 N N -0.290 118.351 118.700 -0.100 0.000 2.268 415 N HA 0.009 5.099 4.740 0.584 0.000 0.204 415 N C 0.038 175.466 175.510 -0.136 0.000 1.124 415 N CA -0.136 52.743 53.050 -0.285 0.000 0.838 415 N CB 0.174 38.173 38.487 -0.812 0.000 0.994 415 N HN -0.049 nan 8.380 nan 0.000 0.489 416 S N 1.137 116.827 115.700 -0.016 0.000 2.537 416 S HA -0.013 4.807 4.470 0.584 0.000 0.286 416 S C 1.410 175.950 174.600 -0.101 0.000 1.299 416 S CA -0.297 57.896 58.200 -0.012 0.000 1.067 416 S CB 0.778 64.022 63.200 0.074 0.000 0.864 416 S HN 0.425 nan 8.310 nan 0.000 0.494 417 K N 3.521 123.787 120.400 -0.224 0.000 2.439 417 K HA 0.006 4.676 4.320 0.584 0.000 0.197 417 K C -0.563 175.765 176.600 -0.452 0.000 1.041 417 K CA 0.719 56.782 56.287 -0.374 0.000 0.970 417 K CB -0.131 32.058 32.500 -0.517 0.000 0.773 417 K HN 0.468 nan 8.250 nan 0.000 0.479 418 F N 2.755 122.666 119.950 -0.065 0.000 2.385 418 F HA 0.206 5.083 4.527 0.584 0.000 0.360 418 F C 0.901 176.630 175.800 -0.118 0.000 1.122 418 F CA -1.212 56.726 58.000 -0.104 0.000 1.090 418 F CB 1.276 40.180 39.000 -0.159 0.000 1.150 418 F HN -0.061 nan 8.300 nan 0.000 0.472 419 D N 1.909 122.345 120.400 0.059 0.000 2.116 419 D HA -0.224 4.766 4.640 0.584 0.000 0.193 419 D C 1.770 178.050 176.300 -0.033 0.000 0.998 419 D CA 1.854 55.858 54.000 0.007 0.000 0.836 419 D CB -0.006 40.802 40.800 0.012 0.000 0.951 419 D HN 0.534 nan 8.370 nan 0.000 0.449 420 N N 1.335 119.989 118.700 -0.077 0.000 2.244 420 N HA -0.153 4.937 4.740 0.584 0.000 0.183 420 N C 1.774 177.143 175.510 -0.235 0.000 1.016 420 N CA 0.769 53.724 53.050 -0.157 0.000 0.866 420 N CB -0.558 37.792 38.487 -0.227 0.000 0.980 420 N HN 0.218 nan 8.380 nan 0.000 0.430 421 I N 1.784 122.204 120.570 -0.250 0.000 2.333 421 I HA -0.146 4.374 4.170 0.584 0.000 0.246 421 I C 2.346 178.348 176.117 -0.192 0.000 1.106 421 I CA 1.045 62.103 61.300 -0.403 0.000 1.411 421 I CB -0.982 36.822 38.000 -0.326 0.000 1.082 421 I HN 0.394 nan 8.210 nan 0.000 0.420 422 K N 1.129 121.502 120.400 -0.046 0.000 2.280 422 K HA -0.144 4.526 4.320 0.584 0.000 0.202 422 K C 1.071 177.683 176.600 0.021 0.000 1.047 422 K CA 1.742 58.048 56.287 0.032 0.000 0.942 422 K CB -0.544 31.975 32.500 0.032 0.000 0.739 422 K HN 0.375 nan 8.250 nan 0.000 0.457 423 N N 0.674 119.360 118.700 -0.024 0.000 2.322 423 N HA -0.014 5.076 4.740 0.584 0.000 0.194 423 N C -0.582 174.923 175.510 -0.008 0.000 1.126 423 N CA 0.099 53.142 53.050 -0.011 0.000 0.845 423 N CB 0.494 38.970 38.487 -0.018 0.000 0.976 423 N HN 0.157 nan 8.380 nan 0.000 0.475 424 S N 0.728 116.403 115.700 -0.041 0.000 3.581 424 S HA -0.193 4.627 4.470 0.584 0.000 0.354 424 S C 0.555 175.185 174.600 0.051 0.000 1.059 424 S CA 0.299 58.529 58.200 0.050 0.000 1.060 424 S CB -1.628 61.698 63.200 0.210 0.000 0.908 424 S HN 0.489 nan 8.310 nan 0.000 0.475 425 L N -1.273 119.894 121.223 -0.094 0.000 4.001 425 L HA -0.255 4.435 4.340 0.584 0.000 0.413 425 L C 0.576 177.436 176.870 -0.016 0.000 1.185 425 L CA 0.700 55.500 54.840 -0.067 0.000 0.963 425 L CB -2.608 39.432 42.059 -0.032 0.000 1.976 425 L HN 0.466 nan 8.230 nan 0.000 0.939 426 S N 0.000 115.697 115.700 -0.005 0.000 2.498 426 S HA 0.000 4.820 4.470 0.584 0.000 0.327 426 S CA 0.000 58.203 58.200 0.004 0.000 1.107 426 S CB 0.000 63.210 63.200 0.016 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517