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 2pv0_1_C DATA FIRST_RESID 34 DATA SEQUENCE GRDLIAYEVK ANQRNIEDIC ICCGSLQVHT QHPLFEGGIC APCKDKFLDA DATA SEQUENCE LFLYDDDGYQ SYCSICCSGE TLLICGNPDC TRCYCFECVD SLVGPGTSGK DATA SEQUENCE VHAMSNWVCY LCLPSSRSGL LQRRRKWRSQ LKAFYDRESE NPLEMFETVP DATA SEQUENCE VWRRQPVRVL SLFEDIKKEL TSLGFLESGS DPGQLKHVVD VTDTVRKDVE DATA SEQUENCE EWGPFDLVYG ATPPLGHTCD RPPSWYLFQF HRLLQYARPK PGSPGPFFWM DATA SEQUENCE FVDNLVLNKE DLDVASRFLE MEPVTIPDVH GGSLQNAVRV WSNIPAIRSR DATA SEQUENCE HWALVSEEEL SLLAQNKQSS KLAAKWPTKL VKNCFLPLRE YFKYFST 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 34 G C 0.000 174.903 174.900 0.005 0.000 0.946 34 G CA 0.000 45.101 45.100 0.001 0.000 0.502 35 R N 0.833 121.335 120.500 0.005 0.000 2.341 35 R HA 0.003 4.343 4.340 0.001 0.000 0.213 35 R C 1.592 177.895 176.300 0.005 0.000 1.082 35 R CA 1.997 58.100 56.100 0.005 0.000 1.017 35 R CB -0.760 29.541 30.300 0.002 0.000 0.860 35 R HN 0.724 nan 8.270 nan 0.000 0.473 36 D N -1.474 118.927 120.400 0.002 0.000 2.319 36 D HA 0.072 4.712 4.640 0.001 0.000 0.230 36 D C 1.156 177.460 176.300 0.008 0.000 1.094 36 D CA 0.107 54.108 54.000 0.000 0.000 0.856 36 D CB 0.189 40.983 40.800 -0.011 0.000 0.915 36 D HN 0.462 nan 8.370 nan 0.000 0.517 37 L N -0.456 120.779 121.223 0.020 0.000 2.609 37 L HA 0.252 4.593 4.340 0.001 0.000 0.230 37 L C 2.928 179.856 176.870 0.096 0.000 1.064 37 L CA 0.426 55.292 54.840 0.043 0.000 0.873 37 L CB -0.265 41.806 42.059 0.020 0.000 1.139 37 L HN 0.142 nan 8.230 nan 0.000 0.490 38 I N 0.661 121.266 120.570 0.059 0.000 2.065 38 I HA -0.359 3.812 4.170 0.001 0.000 0.236 38 I C 2.804 178.957 176.117 0.061 0.000 1.028 38 I CA 2.680 64.011 61.300 0.051 0.000 1.299 38 I CB -1.585 36.428 38.000 0.021 0.000 1.015 38 I HN 0.311 nan 8.210 nan 0.000 0.396 39 A N -1.535 121.314 122.820 0.049 0.000 2.093 39 A HA -0.242 4.078 4.320 0.001 0.000 0.222 39 A C 2.293 179.915 177.584 0.064 0.000 1.162 39 A CA 2.379 54.439 52.037 0.038 0.000 0.655 39 A CB -1.072 17.945 19.000 0.029 0.000 0.805 39 A HN 1.133 nan 8.150 nan 0.000 0.461 40 Y N -0.031 120.262 120.300 -0.013 0.000 2.117 40 Y HA 0.055 4.605 4.550 0.001 0.000 0.277 40 Y C 2.782 178.677 175.900 -0.007 0.000 1.104 40 Y CA 2.536 60.630 58.100 -0.010 0.000 1.089 40 Y CB -0.998 37.456 38.460 -0.009 0.000 0.999 40 Y HN 0.410 nan 8.280 nan 0.000 0.480 41 E N 0.277 120.518 120.200 0.069 0.000 2.113 41 E HA -0.287 4.063 4.350 0.001 0.000 0.210 41 E C 2.210 178.744 176.600 -0.111 0.000 1.040 41 E CA 2.933 59.317 56.400 -0.027 0.000 0.847 41 E CB -1.709 28.031 29.700 0.066 0.000 0.755 41 E HN 0.415 nan 8.360 nan 0.000 0.459 42 V N 0.807 120.684 119.914 -0.061 0.000 2.277 42 V HA -0.266 3.854 4.120 0.001 0.000 0.253 42 V C 2.924 178.960 176.094 -0.097 0.000 1.067 42 V CA 3.746 66.010 62.300 -0.060 0.000 1.047 42 V CB -0.983 30.818 31.823 -0.035 0.000 0.649 42 V HN 0.853 nan 8.190 nan 0.000 0.447 43 K N -1.623 118.687 120.400 -0.150 0.000 2.360 43 K HA 0.627 4.947 4.320 0.001 0.000 0.196 43 K C 1.740 178.194 176.600 -0.243 0.000 1.049 43 K CA 0.954 57.147 56.287 -0.157 0.000 1.049 43 K CB 0.117 32.547 32.500 -0.118 0.000 0.881 43 K HN 0.561 nan 8.250 nan 0.000 0.542 44 A N 1.082 123.644 122.820 -0.429 0.000 2.035 44 A HA 0.135 4.455 4.320 0.001 0.000 0.208 44 A C 1.269 178.667 177.584 -0.310 0.000 1.206 44 A CA 1.102 52.808 52.037 -0.552 0.000 0.773 44 A CB 0.182 18.285 19.000 -1.494 0.000 0.878 44 A HN 0.504 nan 8.150 nan 0.000 0.469 45 N N -0.374 118.185 118.700 -0.235 0.000 2.275 45 N HA 0.368 5.108 4.740 0.001 0.000 0.236 45 N C 0.466 175.934 175.510 -0.070 0.000 1.154 45 N CA 0.792 53.781 53.050 -0.102 0.000 0.866 45 N CB 0.531 38.991 38.487 -0.045 0.000 1.093 45 N HN 0.503 nan 8.380 nan 0.000 0.515 46 Q N -0.076 119.673 119.800 -0.086 0.000 2.408 46 Q HA -0.306 4.034 4.340 0.001 0.000 0.290 46 Q C 0.522 176.501 176.000 -0.036 0.000 1.221 46 Q CA 1.376 57.146 55.803 -0.056 0.000 0.895 46 Q CB -2.145 26.569 28.738 -0.041 0.000 1.241 46 Q HN 0.325 nan 8.270 nan 0.000 0.494 47 R N -0.639 119.839 120.500 -0.037 0.000 2.900 47 R HA 0.720 5.060 4.340 0.001 0.000 0.198 47 R C 0.188 176.483 176.300 -0.009 0.000 1.053 47 R CA -0.077 56.014 56.100 -0.016 0.000 1.132 47 R CB 0.095 30.390 30.300 -0.009 0.000 1.041 47 R HN 0.744 nan 8.270 nan 0.000 0.499 48 N N -0.016 118.685 118.700 0.003 0.000 2.493 48 N HA 0.064 4.805 4.740 0.001 0.000 0.279 48 N C 0.864 176.385 175.510 0.019 0.000 1.082 48 N CA -0.321 52.735 53.050 0.010 0.000 0.963 48 N CB 0.842 39.338 38.487 0.016 0.000 1.627 48 N HN 0.469 nan 8.380 nan 0.000 0.499 49 I N -0.109 120.474 120.570 0.020 0.000 2.381 49 I HA -0.168 4.003 4.170 0.001 0.000 0.255 49 I C 0.852 176.993 176.117 0.041 0.000 1.140 49 I CA 1.635 62.951 61.300 0.027 0.000 1.404 49 I CB -0.640 37.377 38.000 0.028 0.000 1.075 49 I HN 0.582 nan 8.210 nan 0.000 0.433 50 E N 1.633 121.861 120.200 0.046 0.000 2.204 50 E HA -0.139 4.211 4.350 0.001 0.000 0.194 50 E C 1.492 178.121 176.600 0.049 0.000 0.989 50 E CA 1.093 57.527 56.400 0.056 0.000 0.824 50 E CB -0.236 29.496 29.700 0.054 0.000 0.756 50 E HN 0.681 nan 8.360 nan 0.000 0.477 51 D N 0.687 121.110 120.400 0.038 0.000 2.355 51 D HA 0.052 4.692 4.640 0.001 0.000 0.218 51 D C 1.300 177.621 176.300 0.035 0.000 1.004 51 D CA 0.274 54.294 54.000 0.034 0.000 0.880 51 D CB 0.498 41.315 40.800 0.027 0.000 0.911 51 D HN 0.316 nan 8.370 nan 0.000 0.528 52 I N -2.739 117.852 120.570 0.036 0.000 3.042 52 I HA 0.372 4.542 4.170 0.001 0.000 0.310 52 I C -0.419 175.720 176.117 0.038 0.000 1.117 52 I CA -1.340 59.981 61.300 0.035 0.000 1.003 52 I CB 2.326 40.344 38.000 0.030 0.000 1.228 52 I HN -0.311 nan 8.210 nan 0.000 0.443 53 C N 5.717 125.039 119.300 0.037 0.000 2.459 53 C HA 0.410 4.870 4.460 0.001 0.000 0.358 53 C C 1.221 176.221 174.990 0.016 0.000 1.162 53 C CA -0.763 58.279 59.018 0.039 0.000 1.559 53 C CB -2.052 25.714 27.740 0.043 0.000 2.132 53 C HN 0.685 nan 8.230 nan 0.000 0.536 54 I N 3.943 124.510 120.570 -0.005 0.000 2.546 54 I HA 0.268 4.439 4.170 0.001 0.000 0.275 54 I C 0.653 176.712 176.117 -0.097 0.000 1.032 54 I CA 0.190 61.458 61.300 -0.054 0.000 2.040 54 I CB -0.668 37.286 38.000 -0.077 0.000 1.464 54 I HN 0.678 nan 8.210 nan 0.000 0.865 55 C N 1.419 120.700 119.300 -0.031 0.000 3.623 55 C HA 0.204 4.664 4.460 0.001 0.000 0.534 55 C C 2.002 177.000 174.990 0.014 0.000 1.188 55 C CA 0.770 59.785 59.018 -0.006 0.000 2.519 55 C CB 0.312 28.082 27.740 0.051 0.000 3.439 55 C HN 0.841 nan 8.230 nan 0.000 0.447 56 C N 0.684 119.997 119.300 0.020 0.000 3.785 56 C HA 0.643 5.103 4.460 0.001 0.000 0.312 56 C C 1.386 176.386 174.990 0.017 0.000 1.566 56 C CA 0.643 59.673 59.018 0.021 0.000 1.837 56 C CB -0.752 27.005 27.740 0.028 0.000 2.826 56 C HN 1.664 nan 8.230 nan 0.000 0.667 57 G N 1.961 110.771 108.800 0.016 0.000 2.326 57 G HA2 -0.058 3.902 3.960 0.001 0.000 0.286 57 G HA3 -0.058 3.902 3.960 0.001 0.000 0.286 57 G C -0.187 174.727 174.900 0.023 0.000 1.096 57 G CA 0.628 45.739 45.100 0.018 0.000 1.003 57 G HN 1.060 nan 8.290 nan 0.000 0.503 58 S N -1.605 114.111 115.700 0.027 0.000 2.681 58 S HA 0.780 5.251 4.470 0.001 0.000 0.299 58 S C 1.216 175.835 174.600 0.031 0.000 1.113 58 S CA -0.555 57.662 58.200 0.029 0.000 1.013 58 S CB 1.186 64.405 63.200 0.032 0.000 1.076 58 S HN 0.487 nan 8.310 nan 0.000 0.534 59 L N 1.772 123.013 121.223 0.030 0.000 2.575 59 L HA 0.388 4.728 4.340 0.001 0.000 0.228 59 L C 1.686 178.575 176.870 0.031 0.000 1.075 59 L CA 0.482 55.341 54.840 0.031 0.000 0.867 59 L CB -0.974 41.102 42.059 0.029 0.000 1.097 59 L HN 0.729 nan 8.230 nan 0.000 0.485 60 Q N 1.807 121.625 119.800 0.031 0.000 2.566 60 Q HA 0.582 4.923 4.340 0.001 0.000 0.221 60 Q C -0.178 175.844 176.000 0.036 0.000 1.195 60 Q CA -0.229 55.593 55.803 0.031 0.000 0.967 60 Q CB -0.574 28.181 28.738 0.028 0.000 1.337 60 Q HN 0.257 nan 8.270 nan 0.000 0.553 61 V N -2.941 116.996 119.914 0.039 0.000 2.743 61 V HA 0.852 4.973 4.120 0.001 0.000 0.301 61 V C 0.902 177.022 176.094 0.045 0.000 1.057 61 V CA 0.354 62.682 62.300 0.046 0.000 1.006 61 V CB 0.763 32.617 31.823 0.051 0.000 1.024 61 V HN 0.885 nan 8.190 nan 0.000 0.473 62 H N 0.910 120.010 119.070 0.050 0.000 2.885 62 H HA 0.549 5.105 4.556 0.001 0.000 0.260 62 H C 1.135 176.493 175.328 0.050 0.000 0.985 62 H CA 1.165 57.240 56.048 0.046 0.000 1.210 62 H CB 0.329 30.118 29.762 0.045 0.000 1.466 62 H HN 1.082 nan 8.280 nan 0.000 0.493 63 T N -2.778 111.812 114.554 0.059 0.000 2.637 63 T HA 0.381 4.732 4.350 0.001 0.000 0.266 63 T C -1.233 173.513 174.700 0.078 0.000 1.251 63 T CA -0.148 61.990 62.100 0.063 0.000 1.131 63 T CB 1.066 69.971 68.868 0.061 0.000 1.841 63 T HN 0.729 nan 8.240 nan 0.000 0.437 64 Q N 0.206 120.058 119.800 0.087 0.000 2.359 64 Q HA 0.610 4.950 4.340 0.001 0.000 0.274 64 Q C -1.377 174.707 176.000 0.140 0.000 1.074 64 Q CA -0.908 54.964 55.803 0.115 0.000 0.810 64 Q CB 1.399 30.198 28.738 0.100 0.000 1.342 64 Q HN 0.748 nan 8.270 nan 0.000 0.427 65 H N 2.872 121.995 119.070 0.088 0.000 3.004 65 H HA 0.079 4.636 4.556 0.001 0.000 0.316 65 H C -1.889 173.498 175.328 0.098 0.000 1.014 65 H CA -0.750 55.359 56.048 0.103 0.000 1.454 65 H CB 1.110 30.955 29.762 0.137 0.000 1.472 65 H HN 0.523 nan 8.280 nan 0.000 0.571 66 P HA -0.176 nan 4.420 nan 0.000 0.215 66 P C 1.668 178.930 177.300 -0.064 0.000 1.157 66 P CA 2.219 65.248 63.100 -0.118 0.000 0.863 66 P CB 0.170 31.788 31.700 -0.138 0.000 0.787 67 L N -3.054 118.031 121.223 -0.230 0.000 2.102 67 L HA 0.213 4.553 4.340 0.001 0.000 0.202 67 L C 1.215 177.779 176.870 -0.510 0.000 1.076 67 L CA 1.575 56.210 54.840 -0.342 0.000 0.761 67 L CB -1.477 40.359 42.059 -0.372 0.000 0.921 67 L HN -0.156 nan 8.230 nan 0.000 0.444 68 F N -1.495 118.717 119.950 0.435 0.000 2.577 68 F HA 0.525 5.052 4.527 0.000 0.000 0.318 68 F C 0.424 176.347 175.800 0.205 0.000 1.065 68 F CA -1.363 56.779 58.000 0.236 0.000 0.929 68 F CB 1.377 40.458 39.000 0.134 0.000 1.237 68 F HN 0.196 nan 8.300 nan 0.000 0.468 69 E N 1.448 121.828 120.200 0.301 0.000 2.463 69 E HA 0.409 4.759 4.350 0.001 0.000 0.248 69 E C -0.178 176.516 176.600 0.157 0.000 1.106 69 E CA 0.305 56.820 56.400 0.193 0.000 0.946 69 E CB -0.274 29.509 29.700 0.139 0.000 0.971 69 E HN 0.840 nan 8.360 nan 0.000 0.478 70 G N 2.565 111.461 108.800 0.160 0.000 2.368 70 G HA2 0.347 4.307 3.960 0.001 0.000 0.301 70 G HA3 0.347 4.307 3.960 0.001 0.000 0.301 70 G C -0.117 174.868 174.900 0.143 0.000 1.640 70 G CA -0.561 44.606 45.100 0.113 0.000 0.941 70 G HN 0.653 nan 8.290 nan 0.000 0.695 71 G N -0.660 108.202 108.800 0.102 0.000 2.631 71 G HA2 0.591 4.551 3.960 0.001 0.000 0.271 71 G HA3 0.591 4.551 3.960 0.001 0.000 0.271 71 G C -0.086 174.890 174.900 0.127 0.000 1.302 71 G CA -0.211 44.953 45.100 0.107 0.000 1.002 71 G HN 0.768 nan 8.290 nan 0.000 0.519 72 I N -1.215 119.426 120.570 0.118 0.000 3.279 72 I HA 0.436 4.607 4.170 0.001 0.000 0.315 72 I C 0.304 176.472 176.117 0.086 0.000 1.187 72 I CA -0.626 60.749 61.300 0.125 0.000 0.953 72 I CB 1.168 39.262 38.000 0.157 0.000 1.279 72 I HN 0.838 nan 8.210 nan 0.000 0.465 73 C N -0.004 119.343 119.300 0.078 0.000 3.028 73 C HA 0.888 5.348 4.460 0.001 0.000 0.338 73 C C 1.741 176.765 174.990 0.056 0.000 1.366 73 C CA 0.188 59.241 59.018 0.059 0.000 1.610 73 C CB 0.953 28.723 27.740 0.050 0.000 2.063 73 C HN 1.027 nan 8.230 nan 0.000 0.463 74 A N 1.441 124.289 122.820 0.046 0.000 1.885 74 A HA -0.045 4.276 4.320 0.001 0.000 0.215 74 A C -0.309 177.301 177.584 0.043 0.000 1.255 74 A CA 2.785 54.847 52.037 0.042 0.000 0.692 74 A CB -2.425 16.596 19.000 0.035 0.000 0.842 74 A HN 0.826 nan 8.150 nan 0.000 0.465 75 P HA -0.104 nan 4.420 nan 0.000 0.216 75 P C 1.572 178.903 177.300 0.051 0.000 1.150 75 P CA 1.476 64.601 63.100 0.042 0.000 0.837 75 P CB -0.297 31.426 31.700 0.038 0.000 0.786 76 C N -1.050 118.285 119.300 0.059 0.000 2.413 76 C HA -0.140 4.320 4.460 0.001 0.000 0.277 76 C C 2.996 178.034 174.990 0.079 0.000 1.265 76 C CA 1.821 60.885 59.018 0.077 0.000 1.752 76 C CB -1.648 26.144 27.740 0.087 0.000 1.998 76 C HN 0.289 nan 8.230 nan 0.000 0.489 77 K N 0.717 121.157 120.400 0.067 0.000 2.057 77 K HA -0.180 4.140 4.320 0.001 0.000 0.206 77 K C 1.417 178.037 176.600 0.034 0.000 1.050 77 K CA 2.240 58.560 56.287 0.055 0.000 0.935 77 K CB -0.975 31.556 32.500 0.052 0.000 0.715 77 K HN 0.587 nan 8.250 nan 0.000 0.439 78 D N -0.063 120.358 120.400 0.035 0.000 2.077 78 D HA -0.011 4.630 4.640 0.001 0.000 0.193 78 D C 2.636 178.946 176.300 0.017 0.000 0.989 78 D CA 2.583 56.596 54.000 0.023 0.000 0.831 78 D CB -0.187 40.631 40.800 0.029 0.000 0.979 78 D HN 0.493 nan 8.370 nan 0.000 0.449 79 K N 0.483 120.908 120.400 0.041 0.000 2.059 79 K HA -0.192 4.128 4.320 0.001 0.000 0.212 79 K C 2.380 179.000 176.600 0.034 0.000 1.050 79 K CA 2.161 58.485 56.287 0.060 0.000 0.927 79 K CB -2.152 30.406 32.500 0.096 0.000 0.714 79 K HN 0.360 nan 8.250 nan 0.000 0.447 80 F N 0.774 120.746 119.950 0.037 0.000 2.250 80 F HA 0.261 4.788 4.527 0.001 0.000 0.301 80 F C 3.003 178.767 175.800 -0.061 0.000 1.077 80 F CA 2.498 60.505 58.000 0.011 0.000 1.348 80 F CB -1.241 37.780 39.000 0.034 0.000 1.040 80 F HN 0.496 nan 8.300 nan 0.000 0.509 81 L N -0.630 120.553 121.223 -0.067 0.000 2.189 81 L HA 0.024 4.364 4.340 0.001 0.000 0.199 81 L C 1.949 178.729 176.870 -0.151 0.000 1.074 81 L CA 1.632 56.393 54.840 -0.131 0.000 0.783 81 L CB -1.709 40.292 42.059 -0.097 0.000 0.955 81 L HN 0.335 nan 8.230 nan 0.000 0.460 82 D N 0.741 121.084 120.400 -0.096 0.000 2.315 82 D HA -0.032 4.608 4.640 0.001 0.000 0.211 82 D C 1.342 177.538 176.300 -0.174 0.000 0.977 82 D CA 1.570 55.513 54.000 -0.096 0.000 0.894 82 D CB 0.017 40.797 40.800 -0.034 0.000 0.910 82 D HN 0.648 nan 8.370 nan 0.000 0.490 83 A N -0.317 122.366 122.820 -0.227 0.000 2.985 83 A HA 0.515 4.835 4.320 0.001 0.000 0.303 83 A C 1.686 179.111 177.584 -0.265 0.000 1.048 83 A CA -0.103 51.699 52.037 -0.391 0.000 1.016 83 A CB -0.291 18.322 19.000 -0.646 0.000 1.118 83 A HN 0.154 nan 8.150 nan 0.000 0.529 84 L N -2.000 119.094 121.223 -0.215 0.000 2.027 84 L HA 0.339 4.679 4.340 0.001 0.000 0.206 84 L C 1.998 178.799 176.870 -0.116 0.000 1.074 84 L CA 2.920 57.647 54.840 -0.189 0.000 0.745 84 L CB -1.618 40.269 42.059 -0.286 0.000 0.898 84 L HN 1.193 nan 8.230 nan 0.000 0.433 85 F N -0.786 119.116 119.950 -0.080 0.000 2.859 85 F HA 0.639 5.166 4.527 0.001 0.000 0.324 85 F C 0.390 176.272 175.800 0.138 0.000 1.158 85 F CA -0.782 57.247 58.000 0.049 0.000 1.147 85 F CB -0.192 38.832 39.000 0.040 0.000 1.137 85 F HN 0.088 nan 8.300 nan 0.000 0.516 86 L N 2.266 123.470 121.223 -0.030 0.000 2.615 86 L HA 0.132 4.473 4.340 0.001 0.000 0.271 86 L C -0.386 176.518 176.870 0.055 0.000 1.183 86 L CA 0.355 55.172 54.840 -0.039 0.000 0.933 86 L CB -1.025 40.882 42.059 -0.255 0.000 1.199 86 L HN 0.434 nan 8.230 nan 0.000 0.487 87 Y N 1.623 121.869 120.300 -0.091 0.000 2.387 87 Y HA 0.185 4.736 4.550 0.000 0.000 0.330 87 Y C 0.833 176.710 175.900 -0.038 0.000 1.133 87 Y CA -0.904 57.158 58.100 -0.064 0.000 1.152 87 Y CB 0.986 39.404 38.460 -0.069 0.000 1.215 87 Y HN 0.490 nan 8.280 nan 0.000 0.466 88 D N 3.065 123.469 120.400 0.008 0.000 2.343 88 D HA -0.087 4.554 4.640 0.001 0.000 0.255 88 D C -0.367 175.937 176.300 0.008 0.000 1.187 88 D CA -0.113 53.897 54.000 0.015 0.000 0.875 88 D CB 0.561 41.361 40.800 -0.000 0.000 1.136 88 D HN 0.585 nan 8.370 nan 0.000 0.469 89 D N 4.214 124.623 120.400 0.015 0.000 2.899 89 D HA -0.209 4.432 4.640 0.001 0.000 0.254 89 D C 0.346 176.623 176.300 -0.039 0.000 1.320 89 D CA 0.899 54.896 54.000 -0.005 0.000 0.929 89 D CB 0.031 40.827 40.800 -0.007 0.000 1.148 89 D HN 0.550 nan 8.370 nan 0.000 0.571 90 D N 1.953 122.323 120.400 -0.050 0.000 2.800 90 D HA -0.158 4.483 4.640 0.001 0.000 0.232 90 D C 0.160 176.344 176.300 -0.193 0.000 1.137 90 D CA 1.212 55.155 54.000 -0.094 0.000 0.718 90 D CB -0.983 39.773 40.800 -0.074 0.000 1.084 90 D HN 0.631 nan 8.370 nan 0.000 0.432 91 G N -1.304 107.350 108.800 -0.244 0.000 3.198 91 G HA2 0.587 4.548 3.960 0.001 0.000 0.166 91 G HA3 0.587 4.548 3.960 0.001 0.000 0.166 91 G C -1.083 173.401 174.900 -0.695 0.000 1.134 91 G CA -0.305 44.450 45.100 -0.575 0.000 0.941 91 G HN 0.111 nan 8.290 nan 0.000 0.639 92 Y N -1.187 119.005 120.300 -0.180 0.000 2.693 92 Y HA 0.658 5.209 4.550 0.001 0.000 0.331 92 Y C 0.785 176.412 175.900 -0.456 0.000 1.092 92 Y CA -0.890 56.998 58.100 -0.353 0.000 1.131 92 Y CB -0.096 38.204 38.460 -0.267 0.000 1.318 92 Y HN 0.704 nan 8.280 nan 0.000 0.510 93 Q N 0.235 119.777 119.800 -0.431 0.000 2.841 93 Q HA 0.102 4.443 4.340 0.001 0.000 0.330 93 Q C 1.164 177.082 176.000 -0.136 0.000 1.136 93 Q CA 0.571 56.142 55.803 -0.387 0.000 1.129 93 Q CB -1.323 27.223 28.738 -0.321 0.000 0.992 93 Q HN 0.871 nan 8.270 nan 0.000 0.411 94 S N 1.120 116.791 115.700 -0.047 0.000 2.387 94 S HA -0.136 4.334 4.470 0.001 0.000 0.230 94 S C 0.698 175.515 174.600 0.360 0.000 1.035 94 S CA 1.417 59.722 58.200 0.176 0.000 1.014 94 S CB -0.470 62.911 63.200 0.301 0.000 0.836 94 S HN 0.783 nan 8.310 nan 0.000 0.466 95 Y N -0.403 119.834 120.300 -0.105 0.000 2.596 95 Y HA 0.495 5.045 4.550 0.000 0.000 0.326 95 Y C 0.905 176.740 175.900 -0.108 0.000 1.167 95 Y CA -1.736 56.312 58.100 -0.087 0.000 1.246 95 Y CB 0.581 39.006 38.460 -0.057 0.000 1.347 95 Y HN 0.108 nan 8.280 nan 0.000 0.515 96 C N 1.607 120.967 119.300 0.099 0.000 2.629 96 C HA 0.067 4.528 4.460 0.001 0.000 0.410 96 C C 1.104 176.113 174.990 0.032 0.000 1.339 96 C CA -0.260 58.775 59.018 0.028 0.000 1.810 96 C CB -1.028 26.747 27.740 0.059 0.000 2.549 96 C HN 0.814 nan 8.230 nan 0.000 0.589 97 S N 5.402 121.042 115.700 -0.101 0.000 3.054 97 S HA 0.107 4.577 4.470 0.001 0.000 0.243 97 S C 0.873 175.635 174.600 0.271 0.000 1.013 97 S CA 0.442 58.613 58.200 -0.048 0.000 1.119 97 S CB -0.606 62.377 63.200 -0.362 0.000 0.838 97 S HN 0.840 nan 8.310 nan 0.000 0.505 98 I N -1.436 119.292 120.570 0.263 0.000 5.294 98 I HA 0.033 4.203 4.170 0.001 0.000 0.370 98 I C 1.072 177.317 176.117 0.213 0.000 1.158 98 I CA 0.128 61.613 61.300 0.309 0.000 1.569 98 I CB 0.848 38.940 38.000 0.153 0.000 1.944 98 I HN 0.586 nan 8.210 nan 0.000 0.654 99 C N -2.155 117.245 119.300 0.166 0.000 4.673 99 C HA 0.381 4.841 4.460 0.001 0.000 0.528 99 C C 0.609 175.679 174.990 0.133 0.000 1.406 99 C CA -0.470 58.626 59.018 0.130 0.000 2.438 99 C CB 0.530 28.314 27.740 0.074 0.000 3.494 99 C HN 0.483 nan 8.230 nan 0.000 0.537 100 C N 2.793 122.181 119.300 0.146 0.000 4.478 100 C HA 0.105 4.565 4.460 0.001 0.000 0.323 100 C C 0.082 175.112 174.990 0.067 0.000 1.096 100 C CA 0.722 59.885 59.018 0.242 0.000 2.444 100 C CB -3.192 24.769 27.740 0.369 0.000 1.238 100 C HN 0.834 nan 8.230 nan 0.000 0.673 101 S N -0.073 115.598 115.700 -0.049 0.000 2.746 101 S HA 0.517 4.988 4.470 0.001 0.000 0.273 101 S C 1.038 175.507 174.600 -0.219 0.000 1.172 101 S CA 0.200 58.300 58.200 -0.167 0.000 1.116 101 S CB 1.591 64.742 63.200 -0.081 0.000 1.057 101 S HN 0.998 nan 8.310 nan 0.000 0.483 102 G N 1.757 110.332 108.800 -0.374 0.000 2.653 102 G HA2 0.058 4.019 3.960 0.001 0.000 0.212 102 G HA3 0.058 4.019 3.960 0.001 0.000 0.212 102 G C 1.049 175.836 174.900 -0.188 0.000 1.138 102 G CA 0.867 45.800 45.100 -0.278 0.000 0.782 102 G HN 0.770 nan 8.290 nan 0.000 0.535 103 E N 0.750 120.851 120.200 -0.165 0.000 1.964 103 E HA -0.052 4.298 4.350 0.001 0.000 0.209 103 E C 1.617 178.125 176.600 -0.154 0.000 0.988 103 E CA 1.455 57.780 56.400 -0.125 0.000 0.875 103 E CB -1.414 28.234 29.700 -0.088 0.000 0.813 103 E HN 0.645 nan 8.360 nan 0.000 0.533 104 T N -1.551 112.883 114.554 -0.200 0.000 2.907 104 T HA 0.630 4.980 4.350 0.001 0.000 0.284 104 T C -0.055 174.345 174.700 -0.499 0.000 1.004 104 T CA -0.666 61.190 62.100 -0.407 0.000 1.063 104 T CB 0.956 69.497 68.868 -0.544 0.000 0.992 104 T HN 0.377 nan 8.240 nan 0.000 0.483 105 L N 2.256 123.117 121.223 -0.603 0.000 2.410 105 L HA 0.490 4.831 4.340 0.001 0.000 0.270 105 L C -0.672 175.917 176.870 -0.468 0.000 0.983 105 L CA -0.976 53.603 54.840 -0.434 0.000 0.822 105 L CB 2.206 44.107 42.059 -0.263 0.000 1.285 105 L HN 0.559 nan 8.230 nan 0.000 0.409 106 L N 4.661 125.717 121.223 -0.280 0.000 2.371 106 L HA 0.472 4.812 4.340 0.001 0.000 0.262 106 L C -0.212 176.665 176.870 0.012 0.000 1.054 106 L CA -0.311 54.435 54.840 -0.157 0.000 0.924 106 L CB 0.958 42.958 42.059 -0.100 0.000 1.295 106 L HN 0.500 nan 8.230 nan 0.000 0.441 107 I N 1.453 121.956 120.570 -0.113 0.000 2.529 107 I HA -0.010 4.160 4.170 0.001 0.000 0.284 107 I C 0.647 176.758 176.117 -0.009 0.000 1.082 107 I CA -0.064 61.118 61.300 -0.197 0.000 1.406 107 I CB 1.220 38.977 38.000 -0.405 0.000 1.405 107 I HN 0.552 nan 8.210 nan 0.000 0.548 108 C N 6.213 125.469 119.300 -0.074 0.000 2.555 108 C HA 0.265 4.726 4.460 0.001 0.000 0.385 108 C C 1.685 176.635 174.990 -0.067 0.000 1.296 108 C CA -0.572 58.419 59.018 -0.045 0.000 1.757 108 C CB -0.859 26.780 27.740 -0.168 0.000 2.445 108 C HN 1.005 nan 8.230 nan 0.000 0.571 109 G N 4.986 113.801 108.800 0.025 0.000 3.186 109 G HA2 -0.023 3.938 3.960 0.001 0.000 0.214 109 G HA3 -0.023 3.938 3.960 0.001 0.000 0.214 109 G C 0.517 175.423 174.900 0.010 0.000 1.222 109 G CA -0.142 44.975 45.100 0.028 0.000 0.921 109 G HN 0.895 nan 8.290 nan 0.000 0.504 110 N N 0.666 119.349 118.700 -0.029 0.000 2.411 110 N HA 0.180 4.920 4.740 0.001 0.000 0.259 110 N C -1.696 173.821 175.510 0.011 0.000 1.103 110 N CA -1.635 51.405 53.050 -0.017 0.000 0.954 110 N CB 1.488 39.947 38.487 -0.046 0.000 1.085 110 N HN -0.135 nan 8.380 nan 0.000 0.485 111 P HA -0.045 nan 4.420 nan 0.000 0.238 111 P C -0.275 177.069 177.300 0.074 0.000 1.175 111 P CA 1.186 64.329 63.100 0.071 0.000 0.757 111 P CB -0.040 31.707 31.700 0.078 0.000 0.839 112 D N -3.699 116.718 120.400 0.028 0.000 2.530 112 D HA 0.085 4.726 4.640 0.001 0.000 0.290 112 D C -0.148 176.137 176.300 -0.025 0.000 1.398 112 D CA -0.253 53.751 54.000 0.006 0.000 0.848 112 D CB -0.689 40.140 40.800 0.049 0.000 1.279 112 D HN 0.219 nan 8.370 nan 0.000 0.483 113 C N 1.596 120.880 119.300 -0.027 0.000 2.285 113 C HA 0.776 5.236 4.460 0.001 0.000 0.335 113 C C 1.444 176.416 174.990 -0.029 0.000 1.267 113 C CA 0.907 59.904 59.018 -0.036 0.000 1.762 113 C CB -0.149 27.553 27.740 -0.062 0.000 2.365 113 C HN 0.581 nan 8.230 nan 0.000 0.527 114 T N 3.745 118.287 114.554 -0.020 0.000 3.218 114 T HA 0.626 4.976 4.350 0.001 0.000 0.241 114 T C 0.480 175.104 174.700 -0.126 0.000 0.929 114 T CA 0.189 62.296 62.100 0.012 0.000 0.979 114 T CB -0.189 68.666 68.868 -0.022 0.000 1.129 114 T HN 1.123 nan 8.240 nan 0.000 0.559 115 R N -0.206 120.180 120.500 -0.190 0.000 2.912 115 R HA 0.967 5.307 4.340 0.001 0.000 0.262 115 R C -0.276 175.791 176.300 -0.388 0.000 1.057 115 R CA -0.263 55.646 56.100 -0.319 0.000 0.981 115 R CB 0.112 30.195 30.300 -0.362 0.000 1.201 115 R HN 1.407 nan 8.270 nan 0.000 0.484 116 C N -1.312 117.659 119.300 -0.549 0.000 3.268 116 C HA 0.840 5.301 4.460 0.001 0.000 0.374 116 C C -1.473 173.257 174.990 -0.435 0.000 1.126 116 C CA -1.541 57.250 59.018 -0.379 0.000 1.162 116 C CB -0.181 27.416 27.740 -0.238 0.000 1.503 116 C HN 1.143 nan 8.230 nan 0.000 0.538 117 Y N -0.170 120.085 120.300 -0.076 0.000 2.693 117 Y HA 0.818 5.368 4.550 0.001 0.000 0.331 117 Y C 1.080 176.906 175.900 -0.122 0.000 1.092 117 Y CA -1.640 56.413 58.100 -0.078 0.000 1.131 117 Y CB -0.629 37.783 38.460 -0.079 0.000 1.318 117 Y HN 0.979 nan 8.280 nan 0.000 0.510 118 C N 0.263 119.624 119.300 0.103 0.000 2.876 118 C HA 0.060 4.520 4.460 0.001 0.000 0.284 118 C C 1.852 176.879 174.990 0.061 0.000 1.458 118 C CA 0.059 59.084 59.018 0.011 0.000 2.113 118 C CB -0.342 27.423 27.740 0.041 0.000 2.154 118 C HN 0.872 nan 8.230 nan 0.000 0.694 119 F N -0.144 119.779 119.950 -0.045 0.000 2.480 119 F HA 0.013 4.541 4.527 0.001 0.000 0.280 119 F C 2.424 178.189 175.800 -0.057 0.000 1.002 119 F CA 0.390 58.352 58.000 -0.063 0.000 1.325 119 F CB -0.120 38.853 39.000 -0.046 0.000 1.134 119 F HN 0.706 nan 8.300 nan 0.000 0.646 120 E N -0.450 119.856 120.200 0.176 0.000 2.347 120 E HA -0.153 4.197 4.350 0.001 0.000 0.196 120 E C 1.984 178.605 176.600 0.035 0.000 1.008 120 E CA 0.767 57.209 56.400 0.069 0.000 0.852 120 E CB -0.532 29.199 29.700 0.052 0.000 0.783 120 E HN 0.314 nan 8.360 nan 0.000 0.505 121 C N 1.201 120.525 119.300 0.041 0.000 2.667 121 C HA -0.154 4.307 4.460 0.001 0.000 0.287 121 C C 2.757 177.739 174.990 -0.013 0.000 1.256 121 C CA 1.272 60.294 59.018 0.008 0.000 1.738 121 C CB -0.822 26.928 27.740 0.016 0.000 2.113 121 C HN 0.509 nan 8.230 nan 0.000 0.470 122 V N 1.369 121.273 119.914 -0.017 0.000 2.252 122 V HA -0.339 3.781 4.120 0.001 0.000 0.255 122 V C 1.986 178.067 176.094 -0.023 0.000 1.071 122 V CA 2.761 65.051 62.300 -0.016 0.000 1.050 122 V CB -1.362 30.445 31.823 -0.027 0.000 0.654 122 V HN 0.518 nan 8.190 nan 0.000 0.448 123 D N 1.196 121.581 120.400 -0.025 0.000 2.116 123 D HA -0.153 4.488 4.640 0.001 0.000 0.193 123 D C 2.498 178.780 176.300 -0.029 0.000 0.998 123 D CA 2.397 56.375 54.000 -0.036 0.000 0.836 123 D CB -0.348 40.426 40.800 -0.044 0.000 0.951 123 D HN 0.746 nan 8.370 nan 0.000 0.449 124 S N -0.097 115.591 115.700 -0.021 0.000 2.447 124 S HA -0.035 4.436 4.470 0.001 0.000 0.233 124 S C 2.193 176.780 174.600 -0.022 0.000 1.006 124 S CA 1.351 59.541 58.200 -0.016 0.000 0.957 124 S CB -0.546 62.648 63.200 -0.010 0.000 0.773 124 S HN 0.350 nan 8.310 nan 0.000 0.507 125 L N 1.072 122.273 121.223 -0.036 0.000 2.630 125 L HA 0.514 4.854 4.340 0.001 0.000 0.180 125 L C 2.682 179.517 176.870 -0.059 0.000 1.221 125 L CA 0.602 55.411 54.840 -0.051 0.000 0.853 125 L CB -1.530 40.481 42.059 -0.079 0.000 1.172 125 L HN 0.276 nan 8.230 nan 0.000 0.508 126 V N 1.028 120.902 119.914 -0.068 0.000 2.527 126 V HA 0.251 4.371 4.120 0.001 0.000 0.255 126 V C 1.338 177.395 176.094 -0.061 0.000 1.081 126 V CA 1.328 63.579 62.300 -0.081 0.000 1.092 126 V CB -1.711 30.085 31.823 -0.045 0.000 0.673 126 V HN 1.890 nan 8.190 nan 0.000 0.470 127 G N -1.432 107.341 108.800 -0.046 0.000 2.375 127 G HA2 0.102 4.062 3.960 0.001 0.000 0.663 127 G HA3 0.102 4.062 3.960 0.001 0.000 0.663 127 G C -3.383 171.492 174.900 -0.041 0.000 1.391 127 G CA -0.947 44.129 45.100 -0.039 0.000 0.949 127 G HN 0.107 nan 8.290 nan 0.000 0.646 128 P HA 0.395 nan 4.420 nan 0.000 0.267 128 P C 1.020 178.285 177.300 -0.058 0.000 1.200 128 P CA 1.915 64.988 63.100 -0.045 0.000 0.772 128 P CB 0.787 32.465 31.700 -0.036 0.000 0.855 129 G N 1.481 110.236 108.800 -0.076 0.000 2.295 129 G HA2 -0.262 3.699 3.960 0.001 0.000 0.287 129 G HA3 -0.262 3.699 3.960 0.001 0.000 0.287 129 G C 0.702 175.544 174.900 -0.098 0.000 1.055 129 G CA 0.685 45.730 45.100 -0.092 0.000 0.922 129 G HN 0.646 nan 8.290 nan 0.000 0.503 130 T N -3.641 110.850 114.554 -0.105 0.000 3.056 130 T HA 0.152 4.502 4.350 0.001 0.000 0.241 130 T C 2.672 177.278 174.700 -0.158 0.000 1.006 130 T CA 1.449 63.484 62.100 -0.107 0.000 1.115 130 T CB -0.487 68.338 68.868 -0.071 0.000 0.939 130 T HN 1.038 nan 8.240 nan 0.000 0.462 131 S N 2.200 117.793 115.700 -0.178 0.000 2.372 131 S HA -0.059 4.412 4.470 0.001 0.000 0.227 131 S C 2.320 176.754 174.600 -0.276 0.000 1.044 131 S CA 1.397 59.453 58.200 -0.240 0.000 1.050 131 S CB -1.597 61.368 63.200 -0.391 0.000 0.901 131 S HN 0.696 nan 8.310 nan 0.000 0.447 132 G N 2.187 110.823 108.800 -0.274 0.000 2.453 132 G HA2 -0.089 3.872 3.960 0.001 0.000 0.215 132 G HA3 -0.089 3.872 3.960 0.001 0.000 0.215 132 G C 1.752 176.563 174.900 -0.148 0.000 1.201 132 G CA 1.811 46.777 45.100 -0.223 0.000 0.784 132 G HN 0.813 nan 8.290 nan 0.000 0.545 133 K N 0.212 120.528 120.400 -0.140 0.000 2.144 133 K HA -0.056 4.265 4.320 0.001 0.000 0.209 133 K C 2.585 179.099 176.600 -0.144 0.000 1.047 133 K CA 2.050 58.268 56.287 -0.114 0.000 0.927 133 K CB -1.120 31.322 32.500 -0.097 0.000 0.716 133 K HN 0.281 nan 8.250 nan 0.000 0.454 134 V N 0.175 119.953 119.914 -0.228 0.000 2.255 134 V HA -0.209 3.911 4.120 0.001 0.000 0.243 134 V C 2.384 178.333 176.094 -0.242 0.000 1.038 134 V CA 1.919 63.965 62.300 -0.424 0.000 1.008 134 V CB -0.646 30.762 31.823 -0.691 0.000 0.645 134 V HN 0.839 nan 8.190 nan 0.000 0.449 135 H N 0.133 119.073 119.070 -0.218 0.000 2.460 135 H HA -0.183 4.373 4.556 0.001 0.000 0.297 135 H C 2.120 177.402 175.328 -0.077 0.000 1.103 135 H CA 1.044 57.040 56.048 -0.088 0.000 1.292 135 H CB 0.090 29.843 29.762 -0.016 0.000 1.376 135 H HN 0.444 nan 8.280 nan 0.000 0.531 136 A N -0.002 122.844 122.820 0.043 0.000 2.121 136 A HA -0.125 4.196 4.320 0.001 0.000 0.218 136 A C 2.229 179.827 177.584 0.023 0.000 1.154 136 A CA 1.241 53.277 52.037 -0.001 0.000 0.679 136 A CB -0.325 18.648 19.000 -0.045 0.000 0.795 136 A HN 0.480 nan 8.150 nan 0.000 0.458 137 M N -0.956 118.660 119.600 0.026 0.000 2.412 137 M HA -0.009 4.471 4.480 0.001 0.000 0.263 137 M C 1.242 177.591 176.300 0.082 0.000 1.122 137 M CA 0.947 56.279 55.300 0.054 0.000 1.179 137 M CB -0.011 32.632 32.600 0.072 0.000 1.335 137 M HN 0.672 nan 8.290 nan 0.000 0.465 138 S N 1.874 117.630 115.700 0.093 0.000 3.631 138 S HA -0.219 4.252 4.470 0.001 0.000 0.366 138 S C -0.025 174.638 174.600 0.104 0.000 0.993 138 S CA 1.142 59.398 58.200 0.094 0.000 1.167 138 S CB -2.211 61.040 63.200 0.085 0.000 0.909 138 S HN 0.763 nan 8.310 nan 0.000 0.478 139 N N -0.854 117.935 118.700 0.148 0.000 3.444 139 N HA 0.245 4.986 4.740 0.001 0.000 0.148 139 N C -1.150 174.491 175.510 0.217 0.000 1.071 139 N CA -0.044 53.090 53.050 0.141 0.000 2.391 139 N CB -0.270 38.279 38.487 0.104 0.000 1.507 139 N HN 0.610 nan 8.380 nan 0.000 0.732 140 W N 1.925 123.232 121.300 0.011 0.000 2.496 140 W HA 0.734 5.394 4.660 0.000 0.000 0.327 140 W C -0.829 175.701 176.519 0.019 0.000 1.086 140 W CA -0.749 56.605 57.345 0.014 0.000 1.222 140 W CB 0.855 30.314 29.460 -0.002 0.000 1.304 140 W HN 0.068 nan 8.180 nan 0.000 0.547 141 V N 7.608 127.264 119.914 -0.431 0.000 2.294 141 V HA 0.335 4.455 4.120 0.001 0.000 0.272 141 V C 0.812 176.290 176.094 -1.026 0.000 1.027 141 V CA -0.836 61.163 62.300 -0.502 0.000 0.823 141 V CB -0.567 31.138 31.823 -0.196 0.000 1.030 141 V HN 0.877 nan 8.190 nan 0.000 0.457 142 C N 3.044 121.611 119.300 -1.222 0.000 2.939 142 C HA 0.006 4.467 4.460 0.001 0.000 0.377 142 C C 1.546 176.272 174.990 -0.440 0.000 1.266 142 C CA 0.507 58.722 59.018 -1.337 0.000 1.931 142 C CB -0.568 26.821 27.740 -0.586 0.000 2.591 142 C HN 0.822 nan 8.230 nan 0.000 0.733 143 Y N 0.059 120.201 120.300 -0.264 0.000 2.242 143 Y HA 0.044 4.594 4.550 0.001 0.000 0.291 143 Y C 1.888 177.813 175.900 0.043 0.000 1.137 143 Y CA 0.493 58.586 58.100 -0.011 0.000 1.181 143 Y CB -0.214 38.325 38.460 0.131 0.000 0.989 143 Y HN 0.515 nan 8.280 nan 0.000 0.527 144 L N -0.445 120.882 121.223 0.173 0.000 2.934 144 L HA 0.101 4.442 4.340 0.001 0.000 0.233 144 L C 0.044 176.943 176.870 0.048 0.000 1.358 144 L CA -0.196 54.623 54.840 -0.035 0.000 1.233 144 L CB -0.142 41.646 42.059 -0.451 0.000 1.594 144 L HN 0.380 nan 8.230 nan 0.000 0.439 145 C N -0.942 118.396 119.300 0.063 0.000 4.665 145 C HA 0.280 4.740 4.460 0.001 0.000 0.452 145 C C 0.709 175.742 174.990 0.070 0.000 1.647 145 C CA -0.311 58.741 59.018 0.057 0.000 2.146 145 C CB 0.173 27.882 27.740 -0.052 0.000 3.201 145 C HN 0.366 nan 8.230 nan 0.000 0.626 146 L N 1.127 122.390 121.223 0.067 0.000 2.307 146 L HA 0.672 5.013 4.340 0.001 0.000 0.282 146 L C -1.019 175.911 176.870 0.100 0.000 1.051 146 L CA -0.970 53.910 54.840 0.067 0.000 0.804 146 L CB -0.652 41.437 42.059 0.049 0.000 1.197 146 L HN -0.056 nan 8.230 nan 0.000 0.431 147 P HA -0.076 nan 4.420 nan 0.000 0.216 147 P C 1.274 178.622 177.300 0.079 0.000 1.150 147 P CA 1.831 64.982 63.100 0.084 0.000 0.843 147 P CB 0.171 31.897 31.700 0.044 0.000 0.787 148 S N -1.284 114.453 115.700 0.062 0.000 2.641 148 S HA 0.199 4.669 4.470 0.001 0.000 0.251 148 S C 1.473 176.113 174.600 0.067 0.000 1.332 148 S CA 0.894 59.124 58.200 0.051 0.000 0.968 148 S CB -0.107 63.111 63.200 0.030 0.000 0.987 148 S HN -0.051 nan 8.310 nan 0.000 0.587 149 S N -1.046 114.684 115.700 0.051 0.000 3.056 149 S HA 0.193 4.664 4.470 0.001 0.000 0.255 149 S C 0.760 175.379 174.600 0.033 0.000 1.079 149 S CA -0.220 58.020 58.200 0.065 0.000 0.810 149 S CB 0.199 63.442 63.200 0.072 0.000 0.810 149 S HN 0.729 nan 8.310 nan 0.000 0.477 150 R N 1.083 121.583 120.500 -0.000 0.000 2.393 150 R HA 0.593 4.933 4.340 0.001 0.000 0.310 150 R C 0.437 176.683 176.300 -0.090 0.000 0.968 150 R CA 0.100 56.175 56.100 -0.041 0.000 0.867 150 R CB 1.405 31.692 30.300 -0.022 0.000 1.124 150 R HN 0.164 nan 8.270 nan 0.000 0.450 151 S N 1.514 117.110 115.700 -0.174 0.000 2.891 151 S HA 0.334 4.805 4.470 0.001 0.000 0.247 151 S C 0.639 175.143 174.600 -0.161 0.000 1.063 151 S CA 0.465 58.541 58.200 -0.206 0.000 0.857 151 S CB 0.381 63.324 63.200 -0.429 0.000 0.800 151 S HN 0.764 nan 8.310 nan 0.000 0.540 152 G N 0.768 109.457 108.800 -0.186 0.000 3.267 152 G HA2 0.392 4.352 3.960 0.001 0.000 0.200 152 G HA3 0.392 4.352 3.960 0.001 0.000 0.200 152 G C 0.381 175.227 174.900 -0.090 0.000 1.603 152 G CA 0.074 45.101 45.100 -0.122 0.000 0.753 152 G HN 0.363 nan 8.290 nan 0.000 0.755 153 L N 0.084 121.259 121.223 -0.081 0.000 2.590 153 L HA 0.557 4.897 4.340 0.001 0.000 0.227 153 L C 0.552 177.389 176.870 -0.055 0.000 1.099 153 L CA -0.106 54.701 54.840 -0.054 0.000 0.872 153 L CB 0.167 42.200 42.059 -0.043 0.000 1.088 153 L HN 0.262 nan 8.230 nan 0.000 0.479 154 L N 1.365 122.530 121.223 -0.096 0.000 2.331 154 L HA 0.268 4.609 4.340 0.001 0.000 0.278 154 L C -0.498 176.344 176.870 -0.047 0.000 1.106 154 L CA -0.178 54.601 54.840 -0.102 0.000 0.824 154 L CB 0.898 42.827 42.059 -0.218 0.000 1.142 154 L HN 0.124 nan 8.230 nan 0.000 0.443 155 Q N 4.872 124.718 119.800 0.077 0.000 2.320 155 Q HA 0.282 4.622 4.340 0.001 0.000 0.268 155 Q C -0.889 175.277 176.000 0.276 0.000 1.023 155 Q CA -0.530 55.352 55.803 0.132 0.000 0.744 155 Q CB 1.140 29.931 28.738 0.088 0.000 1.246 155 Q HN 0.678 nan 8.270 nan 0.000 0.462 156 R N 4.427 125.106 120.500 0.297 0.000 2.399 156 R HA 0.136 4.476 4.340 0.001 0.000 0.324 156 R C -0.391 175.985 176.300 0.127 0.000 1.030 156 R CA -0.225 55.992 56.100 0.196 0.000 0.984 156 R CB 0.334 30.712 30.300 0.130 0.000 0.961 156 R HN 0.749 nan 8.270 nan 0.000 0.433 157 R N 2.278 122.845 120.500 0.112 0.000 2.643 157 R HA 0.158 4.498 4.340 0.001 0.000 0.270 157 R C -0.164 176.248 176.300 0.186 0.000 1.061 157 R CA -0.133 56.052 56.100 0.142 0.000 1.107 157 R CB 0.139 30.522 30.300 0.139 0.000 0.999 157 R HN 0.618 nan 8.270 nan 0.000 0.460 158 R N 2.997 123.584 120.500 0.144 0.000 2.614 158 R HA -0.068 4.272 4.340 0.001 0.000 0.335 158 R C 0.115 176.494 176.300 0.132 0.000 0.859 158 R CA 0.343 56.522 56.100 0.132 0.000 1.123 158 R CB -0.825 29.529 30.300 0.088 0.000 0.887 158 R HN 0.664 nan 8.270 nan 0.000 0.407 159 K N 2.850 123.333 120.400 0.139 0.000 5.269 159 K HA -0.174 4.146 4.320 0.001 0.000 0.389 159 K C 1.175 177.731 176.600 -0.074 0.000 0.851 159 K CA 1.142 57.412 56.287 -0.028 0.000 1.052 159 K CB -0.695 31.767 32.500 -0.064 0.000 1.961 159 K HN 0.980 nan 8.250 nan 0.000 0.344 160 W N 3.076 124.355 121.300 -0.035 0.000 2.481 160 W HA -0.013 4.647 4.660 0.000 0.000 0.293 160 W C 1.542 178.034 176.519 -0.044 0.000 1.201 160 W CA 0.224 57.534 57.345 -0.058 0.000 1.328 160 W CB -0.928 28.458 29.460 -0.123 0.000 1.112 160 W HN 0.402 nan 8.180 nan 0.000 0.546 161 R N 1.474 121.376 120.500 -0.998 0.000 2.265 161 R HA -0.310 4.030 4.340 0.001 0.000 0.256 161 R C 2.529 178.677 176.300 -0.253 0.000 1.120 161 R CA 3.629 59.289 56.100 -0.733 0.000 0.956 161 R CB -1.279 28.509 30.300 -0.853 0.000 0.925 161 R HN 0.395 nan 8.270 nan 0.000 0.448 162 S N 0.128 115.710 115.700 -0.196 0.000 2.348 162 S HA -0.194 4.276 4.470 0.001 0.000 0.219 162 S C 2.021 176.612 174.600 -0.016 0.000 1.033 162 S CA 1.009 59.165 58.200 -0.073 0.000 0.974 162 S CB -0.294 62.869 63.200 -0.062 0.000 0.868 162 S HN 0.283 nan 8.310 nan 0.000 0.459 163 Q N 1.780 121.576 119.800 -0.006 0.000 2.268 163 Q HA -0.092 4.248 4.340 0.001 0.000 0.210 163 Q C 2.123 178.159 176.000 0.059 0.000 0.988 163 Q CA 2.162 57.990 55.803 0.041 0.000 0.883 163 Q CB -1.286 27.495 28.738 0.073 0.000 0.911 163 Q HN 0.704 nan 8.270 nan 0.000 0.430 164 L N -0.325 120.939 121.223 0.068 0.000 2.023 164 L HA 0.040 4.381 4.340 0.001 0.000 0.205 164 L C 2.590 179.513 176.870 0.089 0.000 1.073 164 L CA 2.791 57.681 54.840 0.083 0.000 0.745 164 L CB -2.476 39.660 42.059 0.128 0.000 0.900 164 L HN 0.494 nan 8.230 nan 0.000 0.435 165 K N -0.053 120.404 120.400 0.094 0.000 2.032 165 K HA 0.055 4.375 4.320 0.001 0.000 0.209 165 K C 2.569 179.245 176.600 0.126 0.000 1.048 165 K CA 2.494 58.862 56.287 0.135 0.000 0.927 165 K CB -1.624 30.939 32.500 0.104 0.000 0.712 165 K HN 1.332 nan 8.250 nan 0.000 0.441 166 A N -0.101 122.765 122.820 0.076 0.000 2.032 166 A HA 0.168 4.488 4.320 0.001 0.000 0.221 166 A C 2.571 180.203 177.584 0.079 0.000 1.165 166 A CA 2.440 54.512 52.037 0.059 0.000 0.645 166 A CB -1.147 17.878 19.000 0.040 0.000 0.807 166 A HN 1.193 nan 8.150 nan 0.000 0.453 167 F N -1.636 118.369 119.950 0.091 0.000 2.186 167 F HA -0.063 4.464 4.527 0.001 0.000 0.299 167 F C 2.329 178.219 175.800 0.149 0.000 1.090 167 F CA 1.318 59.370 58.000 0.088 0.000 1.307 167 F CB -1.295 37.734 39.000 0.048 0.000 1.019 167 F HN 0.555 nan 8.300 nan 0.000 0.489 168 Y N 0.951 121.257 120.300 0.010 0.000 2.070 168 Y HA -0.278 4.272 4.550 0.000 0.000 0.279 168 Y C 2.526 178.431 175.900 0.009 0.000 1.134 168 Y CA 1.406 59.512 58.100 0.010 0.000 1.113 168 Y CB -0.467 38.002 38.460 0.014 0.000 0.981 168 Y HN 0.343 nan 8.280 nan 0.000 0.487 169 D N 0.171 120.640 120.400 0.115 0.000 2.263 169 D HA -0.157 4.483 4.640 0.001 0.000 0.208 169 D C 2.386 178.703 176.300 0.029 0.000 0.971 169 D CA 1.311 55.292 54.000 -0.033 0.000 0.867 169 D CB -0.224 40.533 40.800 -0.071 0.000 0.929 169 D HN 0.487 nan 8.370 nan 0.000 0.492 170 R N 1.282 121.823 120.500 0.068 0.000 2.075 170 R HA -0.026 4.314 4.340 0.001 0.000 0.226 170 R C 1.962 178.301 176.300 0.064 0.000 1.114 170 R CA 0.950 57.083 56.100 0.056 0.000 0.972 170 R CB -0.614 29.720 30.300 0.056 0.000 0.869 170 R HN 0.112 nan 8.270 nan 0.000 0.437 171 E N -0.087 120.167 120.200 0.090 0.000 2.434 171 E HA 0.138 4.488 4.350 0.001 0.000 0.207 171 E C 0.154 176.814 176.600 0.100 0.000 0.929 171 E CA 0.090 56.539 56.400 0.081 0.000 1.001 171 E CB 0.288 30.029 29.700 0.069 0.000 1.016 171 E HN 0.364 nan 8.360 nan 0.000 0.502 172 S N 0.912 116.712 115.700 0.166 0.000 2.549 172 S HA 0.133 4.603 4.470 0.001 0.000 0.283 172 S C 1.084 175.755 174.600 0.118 0.000 1.320 172 S CA 0.695 59.014 58.200 0.199 0.000 1.058 172 S CB 0.841 64.321 63.200 0.466 0.000 0.882 172 S HN 0.354 nan 8.310 nan 0.000 0.498 173 E N 2.780 123.037 120.200 0.094 0.000 2.526 173 E HA 0.002 4.352 4.350 0.001 0.000 0.198 173 E C 0.390 177.020 176.600 0.049 0.000 1.091 173 E CA 0.674 57.110 56.400 0.060 0.000 0.880 173 E CB -0.650 29.080 29.700 0.050 0.000 0.873 173 E HN 0.816 nan 8.360 nan 0.000 0.527 174 N N -1.341 117.394 118.700 0.058 0.000 3.409 174 N HA 0.103 4.844 4.740 0.001 0.000 0.169 174 N C -3.296 172.206 175.510 -0.013 0.000 1.443 174 N CA -0.907 52.158 53.050 0.024 0.000 0.933 174 N CB -0.231 38.278 38.487 0.037 0.000 1.669 174 N HN -0.088 nan 8.380 nan 0.000 0.640 175 P HA 0.169 nan 4.420 nan 0.000 0.273 175 P C -0.047 177.061 177.300 -0.319 0.000 1.237 175 P CA 0.070 62.922 63.100 -0.413 0.000 0.813 175 P CB 0.669 32.152 31.700 -0.362 0.000 0.930 176 L N -3.444 117.507 121.223 -0.453 0.000 2.801 176 L HA 0.511 4.851 4.340 0.001 0.000 0.264 176 L C 0.301 177.051 176.870 -0.200 0.000 1.086 176 L CA -1.418 53.304 54.840 -0.197 0.000 0.920 176 L CB 0.603 42.636 42.059 -0.042 0.000 1.529 176 L HN 0.190 nan 8.230 nan 0.000 0.399 177 E N 1.328 121.461 120.200 -0.110 0.000 2.406 177 E HA 0.359 4.709 4.350 0.001 0.000 0.258 177 E C -0.473 176.025 176.600 -0.170 0.000 1.043 177 E CA 0.390 56.688 56.400 -0.171 0.000 0.929 177 E CB 0.620 30.261 29.700 -0.097 0.000 0.969 177 E HN 0.540 nan 8.360 nan 0.000 0.462 178 M N 3.945 123.376 119.600 -0.281 0.000 2.310 178 M HA 0.469 4.949 4.480 0.001 0.000 0.242 178 M C -1.639 174.574 176.300 -0.146 0.000 1.000 178 M CA -0.541 54.702 55.300 -0.095 0.000 0.970 178 M CB 0.800 33.485 32.600 0.142 0.000 2.191 178 M HN 0.483 nan 8.290 nan 0.000 0.470 179 F N 1.323 121.334 119.950 0.101 0.000 2.331 179 F HA 0.567 5.094 4.527 0.001 0.000 0.293 179 F C 1.423 177.319 175.800 0.160 0.000 1.277 179 F CA 0.589 58.600 58.000 0.019 0.000 1.204 179 F CB 0.142 39.020 39.000 -0.204 0.000 1.374 179 F HN 0.614 nan 8.300 nan 0.000 0.520 180 E N -0.563 119.833 120.200 0.326 0.000 2.242 180 E HA 0.420 4.771 4.350 0.001 0.000 0.275 180 E C -0.153 176.654 176.600 0.345 0.000 1.002 180 E CA -0.776 55.764 56.400 0.234 0.000 0.841 180 E CB 0.186 29.936 29.700 0.084 0.000 1.109 180 E HN 0.542 nan 8.360 nan 0.000 0.394 181 T N 0.109 114.768 114.554 0.176 0.000 2.709 181 T HA 0.268 4.618 4.350 0.001 0.000 0.345 181 T C 0.291 174.998 174.700 0.013 0.000 1.086 181 T CA 0.136 62.257 62.100 0.036 0.000 1.084 181 T CB 0.284 69.046 68.868 -0.175 0.000 1.000 181 T HN 0.512 nan 8.240 nan 0.000 0.549 182 V N 3.590 123.465 119.914 -0.066 0.000 2.443 182 V HA 0.318 4.438 4.120 0.001 0.000 0.293 182 V C -2.245 173.706 176.094 -0.239 0.000 1.021 182 V CA -1.904 60.321 62.300 -0.125 0.000 0.848 182 V CB 1.472 33.269 31.823 -0.044 0.000 0.998 182 V HN 0.689 nan 8.190 nan 0.000 0.424 183 P HA 0.105 nan 4.420 nan 0.000 0.269 183 P C 0.954 177.999 177.300 -0.425 0.000 1.211 183 P CA 0.431 63.193 63.100 -0.563 0.000 0.781 183 P CB 0.743 31.751 31.700 -1.153 0.000 0.877 184 V N 2.732 122.494 119.914 -0.253 0.000 2.295 184 V HA -0.212 3.909 4.120 0.001 0.000 0.246 184 V C 2.053 178.139 176.094 -0.013 0.000 1.049 184 V CA 2.519 64.781 62.300 -0.063 0.000 1.024 184 V CB -1.873 29.988 31.823 0.063 0.000 0.648 184 V HN 0.777 nan 8.190 nan 0.000 0.447 185 W N 1.555 122.867 121.300 0.021 0.000 2.436 185 W HA 0.203 4.863 4.660 0.001 0.000 0.284 185 W C 1.528 178.055 176.519 0.014 0.000 1.225 185 W CA 1.586 58.941 57.345 0.017 0.000 1.271 185 W CB -0.579 28.891 29.460 0.017 0.000 1.114 185 W HN 0.310 nan 8.180 nan 0.000 0.559 186 R N 1.993 122.160 120.500 -0.555 0.000 4.017 186 R HA 0.526 4.866 4.340 0.001 0.000 0.272 186 R C -0.277 175.882 176.300 -0.235 0.000 1.516 186 R CA -0.497 55.407 56.100 -0.327 0.000 1.519 186 R CB -0.948 29.052 30.300 -0.499 0.000 1.422 186 R HN 0.410 nan 8.270 nan 0.000 0.719 187 R N 0.974 121.410 120.500 -0.107 0.000 2.718 187 R HA 0.312 4.653 4.340 0.001 0.000 0.266 187 R C -0.095 176.215 176.300 0.017 0.000 1.776 187 R CA 0.183 56.241 56.100 -0.070 0.000 1.567 187 R CB 0.931 31.196 30.300 -0.060 0.000 1.336 187 R HN 0.705 nan 8.270 nan 0.000 0.619 188 Q N 2.084 121.904 119.800 0.034 0.000 2.524 188 Q HA 0.229 4.569 4.340 0.001 0.000 0.246 188 Q C -2.268 173.859 176.000 0.212 0.000 1.063 188 Q CA -0.824 55.045 55.803 0.109 0.000 0.945 188 Q CB -0.624 28.171 28.738 0.096 0.000 1.292 188 Q HN 0.333 nan 8.270 nan 0.000 0.518 189 P HA 0.169 nan 4.420 nan 0.000 0.303 189 P C -0.435 177.155 177.300 0.483 0.000 1.403 189 P CA 0.181 63.532 63.100 0.418 0.000 0.887 189 P CB 0.291 32.207 31.700 0.359 0.000 1.583 190 V N -1.313 118.786 119.914 0.309 0.000 2.932 190 V HA 0.476 4.596 4.120 0.001 0.000 0.307 190 V C -1.323 174.776 176.094 0.007 0.000 1.147 190 V CA -0.695 61.663 62.300 0.097 0.000 0.951 190 V CB 2.024 33.589 31.823 -0.431 0.000 1.031 190 V HN 0.275 nan 8.190 nan 0.000 0.426 191 R N 4.235 124.737 120.500 0.002 0.000 2.409 191 R HA 0.800 5.141 4.340 0.001 0.000 0.313 191 R C -1.506 174.782 176.300 -0.020 0.000 0.953 191 R CA -0.475 55.635 56.100 0.018 0.000 0.849 191 R CB 2.193 32.545 30.300 0.087 0.000 1.171 191 R HN 0.528 nan 8.270 nan 0.000 0.458 192 V N 2.622 122.512 119.914 -0.040 0.000 2.769 192 V HA 0.692 4.812 4.120 0.001 0.000 0.312 192 V C -0.085 176.017 176.094 0.013 0.000 1.061 192 V CA -1.012 61.263 62.300 -0.041 0.000 0.931 192 V CB 1.794 33.550 31.823 -0.110 0.000 1.010 192 V HN 0.612 nan 8.190 nan 0.000 0.433 193 L N 2.398 123.652 121.223 0.053 0.000 2.280 193 L HA 0.922 5.262 4.340 0.001 0.000 0.287 193 L C 0.358 177.278 176.870 0.084 0.000 1.023 193 L CA -0.431 54.465 54.840 0.093 0.000 0.819 193 L CB 1.008 43.164 42.059 0.161 0.000 1.212 193 L HN 0.898 nan 8.230 nan 0.000 0.420 194 S N 1.796 117.539 115.700 0.072 0.000 2.437 194 S HA 0.929 5.399 4.470 0.001 0.000 0.305 194 S C -0.352 174.356 174.600 0.181 0.000 1.109 194 S CA 0.069 58.316 58.200 0.080 0.000 1.099 194 S CB 0.934 64.117 63.200 -0.028 0.000 1.004 194 S HN 2.290 nan 8.310 nan 0.000 0.475 195 L N 2.289 123.655 121.223 0.238 0.000 2.349 195 L HA 0.892 5.232 4.340 0.001 0.000 0.278 195 L C 0.080 177.294 176.870 0.573 0.000 0.996 195 L CA -1.273 53.768 54.840 0.336 0.000 0.825 195 L CB -0.469 41.844 42.059 0.424 0.000 1.243 195 L HN 0.999 nan 8.230 nan 0.000 0.412 196 F N -0.137 119.949 119.950 0.228 0.000 3.030 196 F HA 0.263 4.791 4.527 0.001 0.000 0.309 196 F C 0.751 176.696 175.800 0.241 0.000 0.941 196 F CA 1.984 60.119 58.000 0.226 0.000 1.082 196 F CB -2.029 37.059 39.000 0.146 0.000 1.113 196 F HN 2.067 nan 8.300 nan 0.000 0.716 197 E N -0.961 119.516 120.200 0.462 0.000 2.605 197 E HA 0.436 4.786 4.350 0.001 0.000 0.289 197 E C -1.608 174.674 176.600 -0.530 0.000 1.196 197 E CA -0.530 55.908 56.400 0.062 0.000 0.941 197 E CB 0.216 29.963 29.700 0.078 0.000 1.124 197 E HN 0.270 nan 8.360 nan 0.000 0.442 198 D N 1.172 121.238 120.400 -0.557 0.000 2.329 198 D HA 0.503 5.143 4.640 0.001 0.000 0.232 198 D C 0.472 176.622 176.300 -0.249 0.000 1.088 198 D CA -0.371 53.276 54.000 -0.588 0.000 0.835 198 D CB 0.774 41.327 40.800 -0.411 0.000 1.078 198 D HN 0.424 nan 8.370 nan 0.000 0.495 199 I N 3.264 123.716 120.570 -0.196 0.000 3.884 199 I HA 0.105 4.276 4.170 0.001 0.000 0.330 199 I C 1.973 178.036 176.117 -0.090 0.000 1.451 199 I CA -0.004 61.232 61.300 -0.107 0.000 1.165 199 I CB -0.773 37.181 38.000 -0.076 0.000 1.097 199 I HN 0.453 nan 8.210 nan 0.000 0.404 200 K N 1.174 121.510 120.400 -0.107 0.000 2.525 200 K HA 0.147 4.468 4.320 0.001 0.000 0.192 200 K C 1.802 178.360 176.600 -0.070 0.000 1.029 200 K CA 1.202 57.439 56.287 -0.085 0.000 1.029 200 K CB -0.626 31.823 32.500 -0.085 0.000 0.814 200 K HN 0.520 nan 8.250 nan 0.000 0.503 201 K N 1.062 121.424 120.400 -0.064 0.000 2.386 201 K HA 0.059 4.379 4.320 0.001 0.000 0.237 201 K C 1.645 178.217 176.600 -0.047 0.000 1.122 201 K CA 0.598 56.853 56.287 -0.054 0.000 0.838 201 K CB -0.474 31.996 32.500 -0.049 0.000 1.364 201 K HN 0.446 nan 8.250 nan 0.000 0.440 202 E N 1.365 121.540 120.200 -0.041 0.000 2.492 202 E HA -0.050 4.300 4.350 0.001 0.000 0.204 202 E C 1.378 177.969 176.600 -0.016 0.000 1.073 202 E CA 1.442 57.822 56.400 -0.033 0.000 0.887 202 E CB -0.940 28.742 29.700 -0.030 0.000 0.813 202 E HN 0.524 nan 8.360 nan 0.000 0.562 203 L N -0.620 120.598 121.223 -0.008 0.000 2.817 203 L HA 0.269 4.609 4.340 0.001 0.000 0.248 203 L C 2.269 179.153 176.870 0.022 0.000 1.133 203 L CA 0.642 55.514 54.840 0.053 0.000 0.935 203 L CB -0.297 41.791 42.059 0.049 0.000 1.266 203 L HN 0.094 nan 8.230 nan 0.000 0.535 204 T N -0.178 114.351 114.554 -0.041 0.000 2.739 204 T HA -0.084 4.266 4.350 0.001 0.000 0.249 204 T C 2.268 176.906 174.700 -0.104 0.000 1.050 204 T CA 1.790 63.842 62.100 -0.080 0.000 1.165 204 T CB -0.206 68.612 68.868 -0.083 0.000 0.872 204 T HN 0.789 nan 8.240 nan 0.000 0.411 205 S N 2.223 117.870 115.700 -0.089 0.000 2.442 205 S HA -0.009 4.462 4.470 0.001 0.000 0.236 205 S C 2.320 176.846 174.600 -0.123 0.000 1.007 205 S CA 1.041 59.185 58.200 -0.093 0.000 0.965 205 S CB -1.272 61.888 63.200 -0.067 0.000 0.773 205 S HN 0.466 nan 8.310 nan 0.000 0.504 206 L N 0.906 122.047 121.223 -0.137 0.000 2.450 206 L HA 0.431 4.772 4.340 0.001 0.000 0.224 206 L C 2.376 179.001 176.870 -0.409 0.000 1.149 206 L CA 1.537 56.247 54.840 -0.217 0.000 0.816 206 L CB -2.182 39.789 42.059 -0.146 0.000 0.932 206 L HN 1.005 nan 8.230 nan 0.000 0.449 207 G N -2.822 105.771 108.800 -0.346 0.000 2.213 207 G HA2 -0.268 3.692 3.960 0.001 0.000 0.226 207 G HA3 -0.268 3.692 3.960 0.001 0.000 0.226 207 G C 0.747 175.462 174.900 -0.308 0.000 0.992 207 G CA 0.542 45.371 45.100 -0.453 0.000 0.632 207 G HN 0.555 nan 8.290 nan 0.000 0.511 208 F N 0.906 120.862 119.950 0.009 0.000 2.090 208 F HA 0.529 5.056 4.527 0.000 0.000 0.281 208 F C 2.389 178.120 175.800 -0.115 0.000 1.157 208 F CA 0.720 58.751 58.000 0.051 0.000 1.130 208 F CB -0.839 38.141 39.000 -0.035 0.000 1.034 208 F HN 0.324 nan 8.300 nan 0.000 0.491 209 L N 1.942 123.185 121.223 0.033 0.000 2.559 209 L HA 0.107 4.448 4.340 0.001 0.000 0.274 209 L C 0.562 177.213 176.870 -0.366 0.000 1.205 209 L CA -0.216 54.514 54.840 -0.183 0.000 0.907 209 L CB -1.376 40.617 42.059 -0.110 0.000 1.153 209 L HN 0.499 nan 8.230 nan 0.000 0.490 210 E N 2.873 122.689 120.200 -0.640 0.000 2.341 210 E HA 0.379 4.730 4.350 0.001 0.000 0.279 210 E C 0.475 176.890 176.600 -0.308 0.000 1.395 210 E CA 0.251 56.272 56.400 -0.632 0.000 1.648 210 E CB 0.018 29.049 29.700 -1.114 0.000 1.524 210 E HN 0.803 nan 8.360 nan 0.000 0.462 211 S N 0.737 116.312 115.700 -0.209 0.000 2.631 211 S HA 0.099 4.570 4.470 0.001 0.000 0.311 211 S C 1.086 175.626 174.600 -0.101 0.000 1.254 211 S CA 1.264 59.386 58.200 -0.131 0.000 1.039 211 S CB 0.298 63.438 63.200 -0.100 0.000 0.753 211 S HN 0.859 nan 8.310 nan 0.000 0.494 212 G N 2.401 111.156 108.800 -0.075 0.000 3.468 212 G HA2 -0.033 3.927 3.960 0.001 0.000 0.219 212 G HA3 -0.033 3.927 3.960 0.001 0.000 0.219 212 G C 0.318 175.195 174.900 -0.038 0.000 0.968 212 G CA 0.540 45.610 45.100 -0.050 0.000 0.851 212 G HN 0.897 nan 8.290 nan 0.000 0.524 213 S N -0.903 114.770 115.700 -0.044 0.000 3.617 213 S HA 0.633 5.103 4.470 0.001 0.000 0.220 213 S C 1.426 176.007 174.600 -0.032 0.000 1.040 213 S CA 1.637 59.818 58.200 -0.031 0.000 1.454 213 S CB 0.585 63.770 63.200 -0.026 0.000 1.045 213 S HN 0.839 nan 8.310 nan 0.000 0.658 214 D N -0.019 120.364 120.400 -0.028 0.000 2.932 214 D HA 0.338 4.978 4.640 0.001 0.000 0.294 214 D C -0.211 176.070 176.300 -0.032 0.000 1.119 214 D CA 0.398 54.381 54.000 -0.028 0.000 0.980 214 D CB -2.213 38.576 40.800 -0.019 0.000 1.361 214 D HN 0.505 nan 8.370 nan 0.000 0.466 215 P HA 0.232 nan 4.420 nan 0.000 0.203 215 P C 1.059 178.337 177.300 -0.038 0.000 1.002 215 P CA 2.113 65.198 63.100 -0.024 0.000 0.964 215 P CB -0.720 30.974 31.700 -0.010 0.000 0.727 216 G N -2.025 106.749 108.800 -0.043 0.000 3.115 216 G HA2 0.055 4.015 3.960 0.001 0.000 0.291 216 G HA3 0.055 4.015 3.960 0.001 0.000 0.291 216 G C 0.306 175.179 174.900 -0.043 0.000 1.012 216 G CA 0.078 45.143 45.100 -0.058 0.000 0.929 216 G HN 0.626 nan 8.290 nan 0.000 0.413 217 Q N -0.799 118.982 119.800 -0.031 0.000 2.294 217 Q HA 0.675 5.015 4.340 0.001 0.000 0.207 217 Q C 1.080 177.068 176.000 -0.020 0.000 0.887 217 Q CA 1.774 57.573 55.803 -0.007 0.000 0.987 217 Q CB -0.500 28.248 28.738 0.017 0.000 1.101 217 Q HN 2.579 nan 8.270 nan 0.000 0.447 218 L N -1.154 120.045 121.223 -0.040 0.000 2.457 218 L HA 0.954 5.294 4.340 0.001 0.000 0.266 218 L C -0.038 176.800 176.870 -0.055 0.000 0.979 218 L CA -0.599 54.214 54.840 -0.046 0.000 0.857 218 L CB 0.523 42.544 42.059 -0.062 0.000 1.213 218 L HN 0.566 nan 8.230 nan 0.000 0.418 219 K N 0.534 120.904 120.400 -0.050 0.000 2.164 219 K HA 0.710 5.030 4.320 0.001 0.000 0.258 219 K C -0.419 176.167 176.600 -0.023 0.000 0.951 219 K CA -0.450 55.776 56.287 -0.101 0.000 0.844 219 K CB 0.983 33.356 32.500 -0.211 0.000 1.099 219 K HN 1.148 nan 8.250 nan 0.000 0.435 220 H N 0.501 119.474 119.070 -0.161 0.000 2.552 220 H HA 0.581 5.138 4.556 0.000 0.000 0.311 220 H C -0.288 174.947 175.328 -0.155 0.000 1.071 220 H CA -0.549 55.426 56.048 -0.121 0.000 1.307 220 H CB 1.270 30.972 29.762 -0.100 0.000 1.416 220 H HN 0.597 nan 8.280 nan 0.000 0.464 221 V N 6.761 126.714 119.914 0.065 0.000 2.304 221 V HA 0.097 4.218 4.120 0.001 0.000 0.262 221 V C 0.800 176.632 176.094 -0.437 0.000 1.061 221 V CA -0.205 62.005 62.300 -0.151 0.000 0.872 221 V CB 0.264 32.068 31.823 -0.031 0.000 1.077 221 V HN 0.669 nan 8.190 nan 0.000 0.480 222 V N 3.212 122.824 119.914 -0.504 0.000 2.251 222 V HA 0.017 4.137 4.120 0.001 0.000 0.237 222 V C 0.790 176.629 176.094 -0.425 0.000 1.040 222 V CA 1.054 63.050 62.300 -0.507 0.000 1.005 222 V CB -0.192 31.409 31.823 -0.369 0.000 0.645 222 V HN 0.875 nan 8.190 nan 0.000 0.458 223 D N 0.864 121.140 120.400 -0.206 0.000 2.414 223 D HA 0.335 4.975 4.640 0.001 0.000 0.232 223 D C 0.399 176.705 176.300 0.011 0.000 1.070 223 D CA 0.040 54.022 54.000 -0.030 0.000 0.839 223 D CB 2.110 42.941 40.800 0.051 0.000 1.079 223 D HN 0.243 nan 8.370 nan 0.000 0.521 224 V N 0.565 120.489 119.914 0.016 0.000 3.596 224 V HA 0.003 4.123 4.120 0.001 0.000 0.289 224 V C 1.878 178.041 176.094 0.115 0.000 1.336 224 V CA 0.297 62.626 62.300 0.048 0.000 1.137 224 V CB 0.260 32.080 31.823 -0.004 0.000 0.966 224 V HN 0.436 nan 8.190 nan 0.000 0.428 225 T N 1.170 115.854 114.554 0.217 0.000 2.732 225 T HA -0.142 4.208 4.350 0.001 0.000 0.261 225 T C 1.080 175.869 174.700 0.149 0.000 1.040 225 T CA 2.113 64.358 62.100 0.241 0.000 1.145 225 T CB -0.394 68.668 68.868 0.323 0.000 0.866 225 T HN 0.562 nan 8.240 nan 0.000 0.427 226 D N 1.331 121.807 120.400 0.126 0.000 2.434 226 D HA 0.297 4.938 4.640 0.001 0.000 0.232 226 D C 0.159 176.511 176.300 0.087 0.000 1.166 226 D CA 0.324 54.379 54.000 0.092 0.000 0.830 226 D CB 0.090 40.936 40.800 0.078 0.000 0.960 226 D HN 0.603 nan 8.370 nan 0.000 0.497 227 T N 0.063 114.676 114.554 0.098 0.000 2.779 227 T HA 0.569 4.920 4.350 0.001 0.000 0.280 227 T C 0.279 175.019 174.700 0.067 0.000 0.987 227 T CA -0.795 61.356 62.100 0.084 0.000 0.966 227 T CB 0.690 69.647 68.868 0.148 0.000 0.933 227 T HN -0.017 nan 8.240 nan 0.000 0.442 228 V N 1.274 121.179 119.914 -0.014 0.000 3.093 228 V HA 0.638 4.759 4.120 0.001 0.000 0.320 228 V C 1.463 177.487 176.094 -0.118 0.000 1.093 228 V CA -1.085 61.198 62.300 -0.027 0.000 1.016 228 V CB 1.544 33.315 31.823 -0.087 0.000 1.096 228 V HN 0.929 nan 8.190 nan 0.000 0.452 229 R N 0.736 121.034 120.500 -0.336 0.000 2.341 229 R HA 0.010 4.350 4.340 0.001 0.000 0.213 229 R C 1.750 177.810 176.300 -0.401 0.000 1.082 229 R CA 1.480 57.162 56.100 -0.698 0.000 1.017 229 R CB -0.489 28.990 30.300 -1.367 0.000 0.860 229 R HN 0.937 nan 8.270 nan 0.000 0.473 230 K N -0.020 120.195 120.400 -0.308 0.000 2.393 230 K HA 0.031 4.352 4.320 0.001 0.000 0.193 230 K C 0.944 177.349 176.600 -0.325 0.000 1.026 230 K CA 0.912 57.042 56.287 -0.262 0.000 1.064 230 K CB 0.161 32.542 32.500 -0.199 0.000 0.833 230 K HN 0.264 nan 8.250 nan 0.000 0.521 231 D N -0.535 119.599 120.400 -0.444 0.000 2.566 231 D HA 0.017 4.657 4.640 0.001 0.000 0.253 231 D C 2.007 177.660 176.300 -1.079 0.000 0.992 231 D CA 0.843 54.342 54.000 -0.836 0.000 0.940 231 D CB -0.050 40.207 40.800 -0.905 0.000 1.095 231 D HN 0.063 nan 8.370 nan 0.000 0.480 232 V N 2.183 121.704 119.914 -0.656 0.000 2.218 232 V HA -0.319 3.801 4.120 0.001 0.000 0.251 232 V C 2.686 178.718 176.094 -0.103 0.000 1.057 232 V CA 3.154 65.312 62.300 -0.237 0.000 1.022 232 V CB -1.136 30.730 31.823 0.070 0.000 0.645 232 V HN 0.410 nan 8.190 nan 0.000 0.451 233 E N -0.505 119.633 120.200 -0.103 0.000 2.515 233 E HA -0.103 4.248 4.350 0.001 0.000 0.201 233 E C 1.818 178.374 176.600 -0.074 0.000 1.071 233 E CA 1.445 57.812 56.400 -0.055 0.000 0.880 233 E CB -0.960 28.693 29.700 -0.079 0.000 0.828 233 E HN 0.880 nan 8.360 nan 0.000 0.540 234 E N -1.087 119.006 120.200 -0.180 0.000 2.400 234 E HA 0.090 4.440 4.350 0.001 0.000 0.195 234 E C 1.034 177.631 176.600 -0.005 0.000 1.012 234 E CA 0.008 56.317 56.400 -0.152 0.000 0.875 234 E CB -0.407 29.130 29.700 -0.272 0.000 0.859 234 E HN 0.716 nan 8.360 nan 0.000 0.498 235 W N 1.378 122.690 121.300 0.020 0.000 3.040 235 W HA 0.537 5.198 4.660 0.000 0.000 0.444 235 W C 0.834 177.370 176.519 0.028 0.000 0.793 235 W CA -0.106 57.254 57.345 0.023 0.000 2.104 235 W CB -0.809 28.668 29.460 0.029 0.000 1.060 235 W HN 0.488 nan 8.180 nan 0.000 0.842 236 G N 2.819 111.740 108.800 0.202 0.000 2.892 236 G HA2 -0.207 3.754 3.960 0.001 0.000 0.686 236 G HA3 -0.207 3.754 3.960 0.001 0.000 0.686 236 G C -1.624 173.361 174.900 0.141 0.000 1.244 236 G CA -1.310 43.873 45.100 0.139 0.000 0.947 236 G HN -0.008 nan 8.290 nan 0.000 0.584 237 P HA 0.444 nan 4.420 nan 0.000 0.273 237 P C 0.206 177.594 177.300 0.147 0.000 1.248 237 P CA 1.212 64.378 63.100 0.109 0.000 0.817 237 P CB 0.131 31.878 31.700 0.079 0.000 0.995 238 F N -1.029 119.030 119.950 0.181 0.000 2.581 238 F HA 0.355 4.882 4.527 0.001 0.000 0.311 238 F C 0.537 176.520 175.800 0.304 0.000 1.113 238 F CA -0.861 57.270 58.000 0.218 0.000 0.935 238 F CB 1.162 40.309 39.000 0.244 0.000 1.232 238 F HN 0.259 nan 8.300 nan 0.000 0.445 239 D N 1.165 121.694 120.400 0.215 0.000 2.379 239 D HA 0.466 5.106 4.640 0.001 0.000 0.218 239 D C 0.760 177.072 176.300 0.019 0.000 1.006 239 D CA 1.671 55.809 54.000 0.230 0.000 0.893 239 D CB 0.956 41.941 40.800 0.307 0.000 1.019 239 D HN 0.935 nan 8.370 nan 0.000 0.503 240 L N 0.331 121.519 121.223 -0.058 0.000 2.370 240 L HA 0.805 5.145 4.340 0.001 0.000 0.266 240 L C -0.623 176.217 176.870 -0.051 0.000 1.002 240 L CA -0.952 53.813 54.840 -0.125 0.000 0.818 240 L CB 1.932 43.871 42.059 -0.201 0.000 1.325 240 L HN -0.185 nan 8.230 nan 0.000 0.418 241 V N 1.707 121.610 119.914 -0.018 0.000 2.378 241 V HA 0.699 4.820 4.120 0.001 0.000 0.288 241 V C 0.171 176.327 176.094 0.102 0.000 1.016 241 V CA -0.512 61.845 62.300 0.094 0.000 0.840 241 V CB 0.723 32.665 31.823 0.199 0.000 0.994 241 V HN 1.324 nan 8.190 nan 0.000 0.431 242 Y N 1.453 121.807 120.300 0.092 0.000 2.385 242 Y HA 0.832 5.382 4.550 0.001 0.000 0.341 242 Y C 0.537 176.523 175.900 0.143 0.000 0.965 242 Y CA -0.685 57.466 58.100 0.085 0.000 1.180 242 Y CB 1.808 40.290 38.460 0.037 0.000 1.139 242 Y HN 0.876 nan 8.280 nan 0.000 0.502 243 G N 1.283 110.175 108.800 0.154 0.000 2.723 243 G HA2 0.756 4.716 3.960 0.001 0.000 0.295 243 G HA3 0.756 4.716 3.960 0.001 0.000 0.295 243 G C -0.889 174.093 174.900 0.136 0.000 1.464 243 G CA -0.082 45.120 45.100 0.170 0.000 1.012 243 G HN 1.935 nan 8.290 nan 0.000 0.522 244 A N 2.300 125.194 122.820 0.122 0.000 2.427 244 A HA 0.860 5.180 4.320 0.001 0.000 0.298 244 A C 0.424 178.044 177.584 0.060 0.000 1.036 244 A CA -0.214 51.879 52.037 0.094 0.000 0.701 244 A CB 1.006 20.058 19.000 0.086 0.000 1.250 244 A HN 1.526 nan 8.150 nan 0.000 0.412 245 T N 1.019 115.601 114.554 0.046 0.000 2.663 245 T HA 0.410 4.760 4.350 0.001 0.000 0.325 245 T C -1.968 172.772 174.700 0.066 0.000 1.059 245 T CA -0.606 61.510 62.100 0.027 0.000 1.039 245 T CB -0.356 68.545 68.868 0.056 0.000 0.996 245 T HN 0.528 nan 8.240 nan 0.000 0.539 246 P HA 0.260 nan 4.420 nan 0.000 0.274 246 P C -2.652 174.692 177.300 0.072 0.000 1.231 246 P CA -1.790 61.369 63.100 0.099 0.000 0.790 246 P CB -0.380 31.384 31.700 0.107 0.000 0.951 247 P HA 0.009 nan 4.420 nan 0.000 0.270 247 P C 1.669 178.994 177.300 0.041 0.000 1.242 247 P CA 0.333 63.463 63.100 0.049 0.000 0.768 247 P CB -0.025 31.704 31.700 0.048 0.000 0.820 248 L N 3.513 124.756 121.223 0.033 0.000 2.705 248 L HA -0.314 4.026 4.340 0.001 0.000 0.218 248 L C 1.333 178.221 176.870 0.030 0.000 1.743 248 L CA 2.790 57.646 54.840 0.028 0.000 0.755 248 L CB -2.694 39.377 42.059 0.021 0.000 1.336 248 L HN 0.650 nan 8.230 nan 0.000 0.400 249 G N -2.934 105.884 108.800 0.029 0.000 2.420 249 G HA2 0.621 4.581 3.960 0.001 0.000 0.284 249 G HA3 0.621 4.581 3.960 0.001 0.000 0.284 249 G C 0.118 175.037 174.900 0.033 0.000 1.177 249 G CA 0.693 45.810 45.100 0.027 0.000 0.841 249 G HN 2.328 nan 8.290 nan 0.000 0.527 250 H N -0.382 118.706 119.070 0.029 0.000 3.342 250 H HA 0.465 5.021 4.556 0.001 0.000 0.237 250 H C 1.450 176.797 175.328 0.032 0.000 1.044 250 H CA 0.852 56.919 56.048 0.031 0.000 1.436 250 H CB -0.596 29.179 29.762 0.022 0.000 1.569 250 H HN 1.041 nan 8.280 nan 0.000 0.507 251 T N -0.468 114.112 114.554 0.043 0.000 3.040 251 T HA 0.354 4.705 4.350 0.001 0.000 0.250 251 T C 1.992 176.720 174.700 0.046 0.000 1.058 251 T CA 1.508 63.634 62.100 0.043 0.000 0.988 251 T CB -0.172 68.728 68.868 0.052 0.000 0.993 251 T HN 1.047 nan 8.240 nan 0.000 0.519 252 C N -0.018 119.313 119.300 0.050 0.000 3.919 252 C HA 0.601 5.061 4.460 0.001 0.000 0.422 252 C C 1.660 176.657 174.990 0.011 0.000 1.533 252 C CA 1.342 60.386 59.018 0.044 0.000 2.014 252 C CB -0.065 27.730 27.740 0.091 0.000 2.967 252 C HN 0.844 nan 8.230 nan 0.000 0.692 253 D N -1.196 119.211 120.400 0.011 0.000 3.046 253 D HA 0.304 4.944 4.640 0.001 0.000 0.210 253 D C 0.394 176.670 176.300 -0.040 0.000 1.124 253 D CA 2.151 56.145 54.000 -0.011 0.000 0.986 253 D CB -2.348 38.439 40.800 -0.022 0.000 1.118 253 D HN 1.919 nan 8.370 nan 0.000 0.416 254 R N 0.129 120.606 120.500 -0.038 0.000 2.265 254 R HA 0.710 5.050 4.340 0.001 0.000 0.319 254 R C -1.391 174.907 176.300 -0.004 0.000 1.006 254 R CA -0.642 55.392 56.100 -0.110 0.000 0.880 254 R CB -0.438 29.742 30.300 -0.200 0.000 1.077 254 R HN 0.457 nan 8.270 nan 0.000 0.454 255 P HA -0.077 nan 4.420 nan 0.000 0.272 255 P C -1.763 175.618 177.300 0.134 0.000 1.194 255 P CA -0.692 62.446 63.100 0.062 0.000 0.777 255 P CB 0.297 32.035 31.700 0.064 0.000 0.814 256 P HA -0.142 nan 4.420 nan 0.000 0.205 256 P C 1.325 178.678 177.300 0.087 0.000 1.193 256 P CA 1.468 64.620 63.100 0.086 0.000 0.929 256 P CB -0.264 31.473 31.700 0.063 0.000 0.772 257 S N -1.930 113.815 115.700 0.074 0.000 2.440 257 S HA -0.194 4.277 4.470 0.001 0.000 0.238 257 S C 1.568 176.192 174.600 0.040 0.000 1.010 257 S CA 0.800 59.021 58.200 0.034 0.000 0.972 257 S CB -1.209 62.006 63.200 0.026 0.000 0.774 257 S HN 0.277 nan 8.310 nan 0.000 0.501 258 W N 2.036 123.308 121.300 -0.048 0.000 2.304 258 W HA -0.350 4.311 4.660 0.000 0.000 0.315 258 W C 2.665 179.129 176.519 -0.091 0.000 1.233 258 W CA 2.274 59.597 57.345 -0.036 0.000 1.261 258 W CB -1.058 28.404 29.460 0.004 0.000 1.150 258 W HN 0.430 nan 8.180 nan 0.000 0.494 259 Y N 0.092 120.253 120.300 -0.231 0.000 2.373 259 Y HA -0.007 4.543 4.550 0.001 0.000 0.293 259 Y C 2.017 177.571 175.900 -0.576 0.000 1.129 259 Y CA 1.608 59.244 58.100 -0.773 0.000 1.226 259 Y CB -0.934 37.009 38.460 -0.861 0.000 1.000 259 Y HN 0.210 nan 8.280 nan 0.000 0.549 260 L N 0.343 121.380 121.223 -0.310 0.000 2.023 260 L HA -0.081 4.260 4.340 0.001 0.000 0.205 260 L C 2.616 179.354 176.870 -0.220 0.000 1.073 260 L CA 2.759 57.462 54.840 -0.229 0.000 0.745 260 L CB -1.533 40.428 42.059 -0.164 0.000 0.900 260 L HN 0.510 nan 8.230 nan 0.000 0.435 261 F N -0.030 119.794 119.950 -0.211 0.000 2.084 261 F HA -0.203 4.325 4.527 0.001 0.000 0.296 261 F C 2.482 178.135 175.800 -0.245 0.000 1.111 261 F CA 1.747 59.643 58.000 -0.174 0.000 1.224 261 F CB -1.157 37.758 39.000 -0.140 0.000 0.991 261 F HN 0.243 nan 8.300 nan 0.000 0.471 262 Q N -0.223 119.328 119.800 -0.414 0.000 2.308 262 Q HA -0.187 4.154 4.340 0.001 0.000 0.209 262 Q C 2.303 178.164 176.000 -0.232 0.000 0.985 262 Q CA 2.144 57.695 55.803 -0.420 0.000 0.881 262 Q CB -1.333 26.968 28.738 -0.728 0.000 0.917 262 Q HN 0.803 nan 8.270 nan 0.000 0.443 263 F N -0.570 119.257 119.950 -0.205 0.000 2.094 263 F HA -0.116 4.411 4.527 0.001 0.000 0.291 263 F C 2.141 177.897 175.800 -0.073 0.000 1.109 263 F CA 1.519 59.466 58.000 -0.088 0.000 1.221 263 F CB -1.385 37.561 39.000 -0.091 0.000 1.014 263 F HN 0.346 nan 8.300 nan 0.000 0.473 264 H N -0.506 118.432 119.070 -0.221 0.000 2.518 264 H HA -0.157 4.399 4.556 0.000 0.000 0.294 264 H C 2.464 177.631 175.328 -0.269 0.000 1.083 264 H CA 0.930 56.833 56.048 -0.242 0.000 1.264 264 H CB -0.025 29.594 29.762 -0.239 0.000 1.370 264 H HN 0.493 nan 8.280 nan 0.000 0.560 265 R N -0.033 120.306 120.500 -0.268 0.000 2.060 265 R HA -0.077 4.264 4.340 0.001 0.000 0.218 265 R C 2.028 177.878 176.300 -0.750 0.000 1.200 265 R CA 0.959 56.753 56.100 -0.510 0.000 0.935 265 R CB -0.221 29.808 30.300 -0.451 0.000 0.814 265 R HN 0.192 nan 8.270 nan 0.000 0.460 266 L N 1.785 122.640 121.223 -0.613 0.000 2.651 266 L HA -0.144 4.196 4.340 0.001 0.000 0.236 266 L C 2.495 179.292 176.870 -0.122 0.000 1.173 266 L CA 0.933 55.506 54.840 -0.445 0.000 0.843 266 L CB -1.260 40.736 42.059 -0.105 0.000 0.964 266 L HN 0.311 nan 8.230 nan 0.000 0.454 267 L N -1.642 119.514 121.223 -0.111 0.000 1.961 267 L HA -0.221 4.119 4.340 0.001 0.000 0.210 267 L C 2.543 179.459 176.870 0.077 0.000 1.072 267 L CA 2.117 56.978 54.840 0.036 0.000 0.749 267 L CB -1.430 40.616 42.059 -0.022 0.000 0.889 267 L HN 0.300 nan 8.230 nan 0.000 0.432 268 Q N -1.541 118.262 119.800 0.005 0.000 2.437 268 Q HA -0.039 4.302 4.340 0.001 0.000 0.210 268 Q C 1.703 177.803 176.000 0.167 0.000 0.972 268 Q CA 1.031 56.855 55.803 0.036 0.000 0.903 268 Q CB -0.557 28.187 28.738 0.011 0.000 0.967 268 Q HN 0.893 nan 8.270 nan 0.000 0.486 269 Y N -1.435 118.838 120.300 -0.046 0.000 2.578 269 Y HA 0.049 4.599 4.550 0.001 0.000 0.297 269 Y C 1.651 177.531 175.900 -0.034 0.000 1.176 269 Y CA -0.046 58.023 58.100 -0.052 0.000 1.315 269 Y CB 0.333 38.766 38.460 -0.045 0.000 1.031 269 Y HN 0.202 nan 8.280 nan 0.000 0.524 270 A N -0.130 122.777 122.820 0.145 0.000 2.141 270 A HA 0.159 4.479 4.320 0.001 0.000 0.201 270 A C 0.713 178.257 177.584 -0.067 0.000 1.344 270 A CA -0.450 51.654 52.037 0.111 0.000 0.971 270 A CB 0.179 19.330 19.000 0.252 0.000 1.035 270 A HN 0.086 nan 8.150 nan 0.000 0.480 271 R N 1.596 121.932 120.500 -0.272 0.000 2.513 271 R HA 0.186 4.527 4.340 0.001 0.000 0.333 271 R C -2.372 173.698 176.300 -0.383 0.000 0.925 271 R CA -1.049 54.627 56.100 -0.706 0.000 1.072 271 R CB -0.592 29.337 30.300 -0.617 0.000 0.914 271 R HN 0.228 nan 8.270 nan 0.000 0.408 272 P HA -0.118 nan 4.420 nan 0.000 0.266 272 P C -0.232 176.975 177.300 -0.156 0.000 1.180 272 P CA 0.574 63.563 63.100 -0.185 0.000 0.765 272 P CB 0.372 31.978 31.700 -0.155 0.000 0.806 273 K N 3.814 124.150 120.400 -0.106 0.000 2.367 273 K HA 0.062 4.383 4.320 0.001 0.000 0.275 273 K C -1.981 174.568 176.600 -0.084 0.000 1.125 273 K CA -0.870 55.364 56.287 -0.089 0.000 1.133 273 K CB -2.035 30.424 32.500 -0.068 0.000 0.875 273 K HN 0.454 nan 8.250 nan 0.000 0.467 274 P HA 0.013 nan 4.420 nan 0.000 0.263 274 P C 0.913 178.181 177.300 -0.054 0.000 1.145 274 P CA 2.052 65.110 63.100 -0.070 0.000 0.755 274 P CB 0.418 32.081 31.700 -0.062 0.000 0.746 275 G N 0.714 109.486 108.800 -0.046 0.000 2.155 275 G HA2 -0.074 3.887 3.960 0.001 0.000 0.135 275 G HA3 -0.074 3.887 3.960 0.001 0.000 0.135 275 G C 0.062 174.939 174.900 -0.038 0.000 1.023 275 G CA -0.061 45.017 45.100 -0.035 0.000 0.688 275 G HN 0.773 nan 8.290 nan 0.000 0.499 276 S N 0.057 115.729 115.700 -0.047 0.000 2.607 276 S HA 0.822 5.293 4.470 0.001 0.000 0.303 276 S C 0.269 174.836 174.600 -0.055 0.000 1.086 276 S CA -0.294 57.873 58.200 -0.056 0.000 0.995 276 S CB 1.273 64.427 63.200 -0.078 0.000 1.084 276 S HN 0.238 nan 8.310 nan 0.000 0.507 277 P HA 0.145 nan 4.420 nan 0.000 0.203 277 P C 0.756 177.986 177.300 -0.117 0.000 0.968 277 P CA 1.758 64.809 63.100 -0.083 0.000 0.904 277 P CB -0.330 31.303 31.700 -0.111 0.000 0.646 278 G N -3.136 105.465 108.800 -0.333 0.000 4.211 278 G HA2 0.106 4.066 3.960 0.001 0.000 0.192 278 G HA3 0.106 4.066 3.960 0.001 0.000 0.192 278 G C -2.635 171.334 174.900 -1.552 0.000 0.951 278 G CA -0.167 44.397 45.100 -0.894 0.000 0.804 278 G HN 0.257 nan 8.290 nan 0.000 0.489 279 P HA 0.311 nan 4.420 nan 0.000 0.235 279 P C -1.280 175.863 177.300 -0.261 0.000 1.765 279 P CA 0.189 62.944 63.100 -0.575 0.000 1.034 279 P CB -0.560 30.941 31.700 -0.331 0.000 1.984 280 F N 3.206 122.661 119.950 -0.824 0.000 2.745 280 F HA 0.506 5.034 4.527 0.000 0.000 0.343 280 F C -1.507 174.048 175.800 -0.408 0.000 1.196 280 F CA -1.092 56.686 58.000 -0.369 0.000 1.021 280 F CB 0.717 39.596 39.000 -0.202 0.000 1.297 280 F HN -0.106 nan 8.300 nan 0.000 0.486 281 F N 5.479 125.150 119.950 -0.466 0.000 2.563 281 F HA 0.632 5.159 4.527 0.000 0.000 0.316 281 F C -0.899 174.646 175.800 -0.424 0.000 1.076 281 F CA -0.959 56.838 58.000 -0.338 0.000 0.921 281 F CB 1.654 40.540 39.000 -0.191 0.000 1.209 281 F HN 0.440 nan 8.300 nan 0.000 0.462 282 W N 1.307 122.509 121.300 -0.163 0.000 3.032 282 W HA 0.867 5.527 4.660 0.000 0.000 0.335 282 W C -1.687 174.837 176.519 0.009 0.000 1.154 282 W CA -1.665 55.605 57.345 -0.124 0.000 1.204 282 W CB 0.715 30.107 29.460 -0.113 0.000 1.416 282 W HN 0.732 nan 8.180 nan 0.000 0.521 283 M N 2.167 121.840 119.600 0.121 0.000 2.277 283 M HA 0.680 5.160 4.480 0.001 0.000 0.282 283 M C -1.947 174.476 176.300 0.205 0.000 1.074 283 M CA -0.678 54.643 55.300 0.035 0.000 0.954 283 M CB 0.892 33.448 32.600 -0.072 0.000 1.672 283 M HN 1.072 nan 8.290 nan 0.000 0.471 284 F N 2.620 122.760 119.950 0.317 0.000 2.363 284 F HA 0.816 5.343 4.527 0.001 0.000 0.366 284 F C 0.047 176.072 175.800 0.375 0.000 1.083 284 F CA -1.190 57.034 58.000 0.372 0.000 1.176 284 F CB -0.458 38.816 39.000 0.457 0.000 1.432 284 F HN 1.900 nan 8.300 nan 0.000 0.482 285 V N 1.682 121.692 119.914 0.160 0.000 2.530 285 V HA 0.511 4.632 4.120 0.001 0.000 0.282 285 V C 0.142 176.265 176.094 0.049 0.000 1.048 285 V CA -0.431 61.884 62.300 0.025 0.000 0.997 285 V CB 0.993 32.807 31.823 -0.016 0.000 0.987 285 V HN 0.764 nan 8.190 nan 0.000 0.477 286 D N 2.818 123.180 120.400 -0.063 0.000 2.325 286 D HA 0.186 4.827 4.640 0.001 0.000 0.262 286 D C 0.390 176.689 176.300 -0.001 0.000 1.263 286 D CA 0.603 54.603 54.000 0.001 0.000 1.020 286 D CB 1.127 41.858 40.800 -0.114 0.000 1.117 286 D HN 0.749 nan 8.370 nan 0.000 0.545 287 N N -2.247 116.460 118.700 0.012 0.000 2.066 287 N HA 0.157 4.897 4.740 0.001 0.000 0.223 287 N C 0.011 175.529 175.510 0.014 0.000 1.403 287 N CA 0.839 53.896 53.050 0.011 0.000 0.766 287 N CB -0.096 38.410 38.487 0.031 0.000 1.207 287 N HN 0.466 nan 8.380 nan 0.000 0.545 288 L N -1.489 119.741 121.223 0.012 0.000 4.560 288 L HA -0.194 4.146 4.340 0.001 0.000 0.415 288 L C 0.804 177.693 176.870 0.032 0.000 1.123 288 L CA 1.591 56.441 54.840 0.017 0.000 0.991 288 L CB -2.795 39.269 42.059 0.008 0.000 2.127 288 L HN 0.223 nan 8.230 nan 0.000 0.765 289 V N -1.945 117.996 119.914 0.045 0.000 3.110 289 V HA 0.964 5.085 4.120 0.001 0.000 0.368 289 V C 0.613 176.743 176.094 0.060 0.000 1.332 289 V CA 1.036 63.366 62.300 0.050 0.000 1.287 289 V CB 0.288 32.143 31.823 0.053 0.000 1.277 289 V HN 2.569 nan 8.190 nan 0.000 0.502 290 L N 0.096 121.359 121.223 0.066 0.000 2.465 290 L HA 0.914 5.254 4.340 0.001 0.000 0.257 290 L C -0.587 176.322 176.870 0.065 0.000 0.988 290 L CA -0.498 54.387 54.840 0.075 0.000 0.827 290 L CB 1.444 43.573 42.059 0.116 0.000 1.397 290 L HN 0.611 nan 8.230 nan 0.000 0.410 291 N N 0.628 119.362 118.700 0.057 0.000 2.906 291 N HA 0.742 5.482 4.740 0.001 0.000 0.327 291 N C 1.091 176.632 175.510 0.051 0.000 1.344 291 N CA 0.139 53.218 53.050 0.048 0.000 0.823 291 N CB 0.604 39.112 38.487 0.036 0.000 1.351 291 N HN 0.927 nan 8.380 nan 0.000 0.604 292 K N -1.330 119.095 120.400 0.042 0.000 2.173 292 K HA -0.162 4.158 4.320 0.001 0.000 0.207 292 K C 2.044 178.667 176.600 0.038 0.000 1.046 292 K CA 2.457 58.769 56.287 0.041 0.000 0.929 292 K CB -2.009 30.510 32.500 0.031 0.000 0.720 292 K HN 0.740 nan 8.250 nan 0.000 0.453 293 E N 1.853 122.073 120.200 0.033 0.000 2.011 293 E HA -0.100 4.250 4.350 0.001 0.000 0.191 293 E C 1.703 178.318 176.600 0.025 0.000 0.980 293 E CA 0.840 57.256 56.400 0.026 0.000 0.814 293 E CB -0.558 29.155 29.700 0.023 0.000 0.775 293 E HN 0.687 nan 8.360 nan 0.000 0.454 294 D N 0.151 120.569 120.400 0.030 0.000 2.403 294 D HA 0.192 4.832 4.640 0.001 0.000 0.260 294 D C 1.240 177.562 176.300 0.038 0.000 1.243 294 D CA 0.911 54.926 54.000 0.025 0.000 0.918 294 D CB 0.165 40.985 40.800 0.034 0.000 0.939 294 D HN 0.462 nan 8.370 nan 0.000 0.507 295 L N -0.502 120.751 121.223 0.051 0.000 2.738 295 L HA 0.146 4.486 4.340 0.001 0.000 0.175 295 L C 2.285 179.190 176.870 0.059 0.000 1.125 295 L CA 0.910 55.808 54.840 0.097 0.000 0.857 295 L CB -1.260 40.876 42.059 0.128 0.000 1.300 295 L HN 0.114 nan 8.230 nan 0.000 0.499 296 D N -0.283 120.144 120.400 0.045 0.000 2.354 296 D HA 0.271 4.911 4.640 0.001 0.000 0.216 296 D C 1.800 178.095 176.300 -0.009 0.000 0.970 296 D CA 2.505 56.522 54.000 0.027 0.000 0.905 296 D CB -0.432 40.383 40.800 0.026 0.000 0.903 296 D HN 1.085 nan 8.370 nan 0.000 0.508 297 V N -0.412 119.487 119.914 -0.026 0.000 2.599 297 V HA 0.546 4.666 4.120 0.001 0.000 0.237 297 V C 2.852 178.872 176.094 -0.123 0.000 1.081 297 V CA 1.364 63.631 62.300 -0.055 0.000 1.107 297 V CB -0.840 30.962 31.823 -0.034 0.000 0.808 297 V HN 0.509 nan 8.190 nan 0.000 0.486 298 A N -0.479 122.251 122.820 -0.150 0.000 2.194 298 A HA -0.147 4.174 4.320 0.001 0.000 0.220 298 A C 2.513 179.780 177.584 -0.530 0.000 1.162 298 A CA 2.501 54.356 52.037 -0.303 0.000 0.674 298 A CB -0.479 18.357 19.000 -0.274 0.000 0.789 298 A HN 0.763 nan 8.150 nan 0.000 0.470 299 S N -0.964 114.523 115.700 -0.355 0.000 2.355 299 S HA -0.061 4.410 4.470 0.001 0.000 0.216 299 S C 2.170 176.617 174.600 -0.255 0.000 1.037 299 S CA 0.439 58.430 58.200 -0.348 0.000 0.955 299 S CB -0.297 62.879 63.200 -0.041 0.000 0.877 299 S HN 0.537 nan 8.310 nan 0.000 0.488 300 R N 0.444 120.856 120.500 -0.147 0.000 2.133 300 R HA -0.164 4.176 4.340 0.001 0.000 0.247 300 R C 2.229 178.438 176.300 -0.152 0.000 1.151 300 R CA 1.988 58.024 56.100 -0.106 0.000 0.971 300 R CB -1.799 28.463 30.300 -0.063 0.000 0.866 300 R HN 0.626 nan 8.270 nan 0.000 0.447 301 F N 0.617 120.433 119.950 -0.224 0.000 2.293 301 F HA 0.047 4.574 4.527 0.001 0.000 0.300 301 F C 2.344 177.759 175.800 -0.642 0.000 1.086 301 F CA 1.067 58.883 58.000 -0.307 0.000 1.375 301 F CB -0.650 38.197 39.000 -0.255 0.000 1.045 301 F HN 0.009 nan 8.300 nan 0.000 0.516 302 L N -0.700 120.197 121.223 -0.544 0.000 2.640 302 L HA 0.276 4.617 4.340 0.001 0.000 0.230 302 L C 1.960 178.709 176.870 -0.202 0.000 1.123 302 L CA 0.885 55.428 54.840 -0.495 0.000 0.900 302 L CB -0.547 41.224 42.059 -0.480 0.000 1.146 302 L HN 0.493 nan 8.230 nan 0.000 0.484 303 E N 0.043 120.154 120.200 -0.149 0.000 3.708 303 E HA -0.378 3.973 4.350 0.001 0.000 0.307 303 E C 0.629 177.262 176.600 0.055 0.000 0.696 303 E CA 1.975 58.354 56.400 -0.035 0.000 1.048 303 E CB -1.999 27.686 29.700 -0.024 0.000 1.556 303 E HN 0.566 nan 8.360 nan 0.000 0.448 304 M N 1.392 121.067 119.600 0.126 0.000 2.129 304 M HA 0.423 4.903 4.480 0.001 0.000 0.348 304 M C -0.689 175.799 176.300 0.313 0.000 1.116 304 M CA -0.579 54.864 55.300 0.239 0.000 1.022 304 M CB 1.383 34.206 32.600 0.373 0.000 1.599 304 M HN 0.145 nan 8.290 nan 0.000 0.449 305 E N 5.885 126.225 120.200 0.233 0.000 2.480 305 E HA 0.152 4.502 4.350 0.001 0.000 0.258 305 E C -2.319 174.463 176.600 0.303 0.000 0.984 305 E CA -1.177 55.370 56.400 0.245 0.000 0.930 305 E CB 0.121 29.901 29.700 0.134 0.000 0.936 305 E HN 0.492 nan 8.360 nan 0.000 0.466 306 P HA -0.061 nan 4.420 nan 0.000 0.267 306 P C -0.795 176.405 177.300 -0.166 0.000 1.195 306 P CA 0.183 63.257 63.100 -0.043 0.000 0.773 306 P CB 0.541 32.289 31.700 0.081 0.000 0.837 307 V N 1.358 121.063 119.914 -0.349 0.000 2.569 307 V HA 0.361 4.481 4.120 0.001 0.000 0.301 307 V C 0.002 175.953 176.094 -0.239 0.000 1.044 307 V CA -0.616 61.558 62.300 -0.210 0.000 0.874 307 V CB 1.832 33.562 31.823 -0.155 0.000 1.002 307 V HN 0.647 nan 8.190 nan 0.000 0.424 308 T N 2.887 117.344 114.554 -0.162 0.000 2.829 308 T HA 0.824 5.174 4.350 0.001 0.000 0.282 308 T C -0.396 174.245 174.700 -0.100 0.000 0.990 308 T CA -0.531 61.484 62.100 -0.141 0.000 1.028 308 T CB 1.425 70.229 68.868 -0.106 0.000 0.951 308 T HN 0.722 nan 8.240 nan 0.000 0.460 309 I N 0.184 120.697 120.570 -0.095 0.000 2.448 309 I HA 0.534 4.704 4.170 0.001 0.000 0.281 309 I C -3.170 172.915 176.117 -0.053 0.000 1.027 309 I CA -2.914 58.345 61.300 -0.068 0.000 1.111 309 I CB 1.588 39.545 38.000 -0.072 0.000 1.236 309 I HN 0.318 nan 8.210 nan 0.000 0.452 310 P HA 0.148 nan 4.420 nan 0.000 0.273 310 P C -0.697 176.592 177.300 -0.017 0.000 1.250 310 P CA -0.003 63.082 63.100 -0.025 0.000 0.793 310 P CB 0.582 32.273 31.700 -0.016 0.000 1.011 311 D N 0.622 121.017 120.400 -0.009 0.000 2.749 311 D HA 0.185 4.826 4.640 0.001 0.000 0.338 311 D C -1.034 175.277 176.300 0.019 0.000 1.236 311 D CA -0.347 53.651 54.000 -0.003 0.000 0.845 311 D CB -0.327 40.466 40.800 -0.011 0.000 1.080 311 D HN 0.037 nan 8.370 nan 0.000 0.497 312 V N 0.329 120.263 119.914 0.032 0.000 2.539 312 V HA 0.664 4.785 4.120 0.001 0.000 0.292 312 V C -0.526 175.642 176.094 0.123 0.000 1.045 312 V CA -0.579 61.755 62.300 0.056 0.000 0.945 312 V CB 1.714 33.556 31.823 0.032 0.000 0.993 312 V HN 0.347 nan 8.190 nan 0.000 0.464 313 H N 2.591 121.656 119.070 -0.008 0.000 2.808 313 H HA 0.577 5.133 4.556 0.001 0.000 0.268 313 H C 0.364 175.688 175.328 -0.006 0.000 1.306 313 H CA 0.047 56.091 56.048 -0.007 0.000 1.565 313 H CB 0.461 30.219 29.762 -0.007 0.000 1.632 313 H HN 1.541 nan 8.280 nan 0.000 0.525 314 G N 1.952 110.662 108.800 -0.150 0.000 2.467 314 G HA2 0.070 4.031 3.960 0.001 0.000 0.242 314 G HA3 0.070 4.031 3.960 0.001 0.000 0.242 314 G C 1.192 176.054 174.900 -0.064 0.000 1.127 314 G CA 0.516 45.524 45.100 -0.153 0.000 0.924 314 G HN 1.582 nan 8.290 nan 0.000 0.499 315 G N -0.999 107.780 108.800 -0.034 0.000 2.238 315 G HA2 -0.194 3.767 3.960 0.001 0.000 0.270 315 G HA3 -0.194 3.767 3.960 0.001 0.000 0.270 315 G C 0.878 175.774 174.900 -0.006 0.000 0.977 315 G CA 1.019 46.109 45.100 -0.017 0.000 0.639 315 G HN 1.928 nan 8.290 nan 0.000 0.544 316 S N 0.966 116.665 115.700 -0.002 0.000 3.919 316 S HA 0.414 4.884 4.470 0.001 0.000 0.245 316 S C 0.422 175.035 174.600 0.021 0.000 1.344 316 S CA -0.362 57.844 58.200 0.011 0.000 0.896 316 S CB 0.658 63.869 63.200 0.019 0.000 1.557 316 S HN 0.696 nan 8.310 nan 0.000 0.468 317 L N 4.045 125.275 121.223 0.012 0.000 2.559 317 L HA 0.096 4.436 4.340 0.001 0.000 0.274 317 L C 0.316 177.193 176.870 0.011 0.000 1.205 317 L CA 1.201 56.047 54.840 0.011 0.000 0.907 317 L CB 0.209 42.271 42.059 0.005 0.000 1.153 317 L HN 0.438 nan 8.230 nan 0.000 0.490 318 Q N 2.775 122.582 119.800 0.011 0.000 3.304 318 Q HA 0.379 4.720 4.340 0.001 0.000 0.269 318 Q C -0.531 175.469 176.000 -0.000 0.000 1.025 318 Q CA -1.007 54.800 55.803 0.007 0.000 0.836 318 Q CB 0.264 29.008 28.738 0.010 0.000 1.831 318 Q HN 0.568 nan 8.270 nan 0.000 0.455 319 N N 1.041 119.739 118.700 -0.003 0.000 2.332 319 N HA 0.084 4.824 4.740 0.001 0.000 0.274 319 N C -0.741 174.759 175.510 -0.016 0.000 1.351 319 N CA 0.369 53.414 53.050 -0.009 0.000 0.875 319 N CB 0.130 38.611 38.487 -0.010 0.000 1.140 319 N HN 0.408 nan 8.380 nan 0.000 0.489 320 A N 2.559 125.367 122.820 -0.020 0.000 2.312 320 A HA 0.654 4.974 4.320 0.001 0.000 0.326 320 A C -0.105 177.452 177.584 -0.045 0.000 1.172 320 A CA -0.584 51.434 52.037 -0.032 0.000 0.821 320 A CB 1.129 20.111 19.000 -0.029 0.000 1.166 320 A HN 0.361 nan 8.150 nan 0.000 0.493 321 V N 0.970 120.844 119.914 -0.065 0.000 2.789 321 V HA 0.846 4.966 4.120 0.001 0.000 0.311 321 V C 0.465 176.471 176.094 -0.146 0.000 1.073 321 V CA -0.421 61.824 62.300 -0.092 0.000 0.921 321 V CB 1.574 33.348 31.823 -0.081 0.000 1.009 321 V HN 1.311 nan 8.190 nan 0.000 0.426 322 R N 1.736 122.110 120.500 -0.210 0.000 2.589 322 R HA 0.959 5.299 4.340 0.001 0.000 0.293 322 R C -1.163 174.828 176.300 -0.515 0.000 0.963 322 R CA -0.446 55.436 56.100 -0.364 0.000 0.905 322 R CB 1.768 31.828 30.300 -0.400 0.000 1.144 322 R HN 0.849 nan 8.270 nan 0.000 0.459 323 V N 1.700 121.231 119.914 -0.638 0.000 3.159 323 V HA 0.890 5.011 4.120 0.001 0.000 0.308 323 V C -1.589 174.090 176.094 -0.693 0.000 1.190 323 V CA -0.848 61.113 62.300 -0.565 0.000 1.037 323 V CB 2.532 34.199 31.823 -0.259 0.000 1.060 323 V HN 0.870 nan 8.190 nan 0.000 0.437 324 W N 2.677 123.955 121.300 -0.036 0.000 2.900 324 W HA 0.774 5.435 4.660 0.000 0.000 0.336 324 W C -0.301 176.045 176.519 -0.287 0.000 1.064 324 W CA -0.361 56.958 57.345 -0.043 0.000 1.237 324 W CB 1.715 31.261 29.460 0.143 0.000 1.391 324 W HN 0.707 nan 8.180 nan 0.000 0.468 325 S N 1.505 116.971 115.700 -0.390 0.000 2.597 325 S HA 0.088 4.558 4.470 0.001 0.000 0.274 325 S C 0.376 174.497 174.600 -0.798 0.000 1.132 325 S CA -0.471 57.145 58.200 -0.972 0.000 0.835 325 S CB 0.517 63.410 63.200 -0.512 0.000 1.092 325 S HN 0.522 nan 8.310 nan 0.000 0.457 326 N N 2.325 120.431 118.700 -0.991 0.000 2.422 326 N HA 0.077 4.817 4.740 0.001 0.000 0.181 326 N C 0.575 176.126 175.510 0.069 0.000 1.080 326 N CA 0.170 53.047 53.050 -0.290 0.000 0.893 326 N CB -0.658 37.773 38.487 -0.094 0.000 0.973 326 N HN 0.699 nan 8.380 nan 0.000 0.456 327 I N 2.262 122.852 120.570 0.034 0.000 2.821 327 I HA -0.028 4.143 4.170 0.001 0.000 0.294 327 I C -1.805 174.323 176.117 0.018 0.000 1.210 327 I CA -1.111 60.181 61.300 -0.013 0.000 1.430 327 I CB -0.297 37.546 38.000 -0.261 0.000 1.356 327 I HN -0.149 nan 8.210 nan 0.000 0.563 328 P HA -0.195 nan 4.420 nan 0.000 0.265 328 P C 0.493 177.814 177.300 0.036 0.000 1.167 328 P CA 0.546 63.719 63.100 0.123 0.000 0.760 328 P CB 0.412 32.208 31.700 0.159 0.000 0.783 329 A N 3.432 126.289 122.820 0.061 0.000 2.638 329 A HA -0.225 4.095 4.320 0.001 0.000 0.323 329 A C 1.026 178.599 177.584 -0.019 0.000 1.520 329 A CA 1.647 53.693 52.037 0.015 0.000 1.069 329 A CB -2.172 16.807 19.000 -0.034 0.000 0.889 329 A HN 0.695 nan 8.150 nan 0.000 0.470 330 I N -5.970 114.580 120.570 -0.033 0.000 3.864 330 I HA 0.555 4.725 4.170 0.001 0.000 0.326 330 I C 1.346 177.431 176.117 -0.054 0.000 1.444 330 I CA 0.474 61.739 61.300 -0.058 0.000 1.195 330 I CB -0.253 37.693 38.000 -0.090 0.000 1.124 330 I HN 0.260 nan 8.210 nan 0.000 0.407 331 R N 1.054 121.539 120.500 -0.026 0.000 2.225 331 R HA 0.163 4.503 4.340 0.001 0.000 0.194 331 R C 2.091 178.386 176.300 -0.008 0.000 0.949 331 R CA 1.010 57.100 56.100 -0.016 0.000 1.088 331 R CB -1.071 29.238 30.300 0.014 0.000 1.106 331 R HN 0.617 nan 8.270 nan 0.000 0.566 332 S N -0.425 115.275 115.700 -0.000 0.000 2.478 332 S HA 0.162 4.633 4.470 0.001 0.000 0.222 332 S C 1.762 176.353 174.600 -0.016 0.000 1.008 332 S CA 0.663 58.862 58.200 -0.001 0.000 0.928 332 S CB -0.020 63.183 63.200 0.005 0.000 0.781 332 S HN 0.695 nan 8.310 nan 0.000 0.518 333 R N 0.896 121.381 120.500 -0.026 0.000 4.609 333 R HA 0.484 4.825 4.340 0.001 0.000 0.235 333 R C 0.306 176.587 176.300 -0.032 0.000 1.836 333 R CA 0.455 56.537 56.100 -0.030 0.000 1.564 333 R CB -2.138 28.140 30.300 -0.036 0.000 1.382 333 R HN 0.923 nan 8.270 nan 0.000 0.776 334 H N -2.402 116.651 119.070 -0.028 0.000 2.569 334 H HA 0.629 5.186 4.556 0.001 0.000 0.357 334 H C 0.139 175.452 175.328 -0.024 0.000 1.153 334 H CA -0.979 55.048 56.048 -0.035 0.000 1.193 334 H CB 0.655 30.392 29.762 -0.041 0.000 1.602 334 H HN 1.132 nan 8.280 nan 0.000 0.523 335 W N 1.505 122.789 121.300 -0.026 0.000 2.581 335 W HA 0.567 5.227 4.660 0.001 0.000 0.359 335 W C 0.985 177.495 176.519 -0.015 0.000 1.167 335 W CA -0.260 57.075 57.345 -0.017 0.000 1.517 335 W CB -1.118 28.331 29.460 -0.018 0.000 1.519 335 W HN 1.451 nan 8.180 nan 0.000 0.431 336 A N 3.045 125.860 122.820 -0.009 0.000 2.131 336 A HA 0.269 4.589 4.320 0.001 0.000 0.220 336 A C 1.569 179.150 177.584 -0.005 0.000 1.158 336 A CA 1.699 53.733 52.037 -0.006 0.000 0.665 336 A CB -0.836 18.164 19.000 -0.000 0.000 0.795 336 A HN 2.032 nan 8.150 nan 0.000 0.460 337 L N -0.217 121.002 121.223 -0.006 0.000 2.387 337 L HA 0.665 5.005 4.340 0.001 0.000 0.267 337 L C -0.026 176.839 176.870 -0.008 0.000 1.197 337 L CA 0.415 55.252 54.840 -0.004 0.000 1.070 337 L CB -0.944 41.114 42.059 -0.002 0.000 1.349 337 L HN 0.991 nan 8.230 nan 0.000 0.422 338 V N 1.221 121.129 119.914 -0.010 0.000 2.737 338 V HA 0.742 4.862 4.120 0.001 0.000 0.298 338 V C -0.200 175.888 176.094 -0.010 0.000 1.163 338 V CA -0.054 62.238 62.300 -0.013 0.000 0.925 338 V CB 1.537 33.346 31.823 -0.023 0.000 1.037 338 V HN 0.768 nan 8.190 nan 0.000 0.433 339 S N 2.927 118.623 115.700 -0.007 0.000 2.608 339 S HA 0.727 5.197 4.470 0.001 0.000 0.291 339 S C 1.097 175.695 174.600 -0.003 0.000 1.146 339 S CA 0.884 59.081 58.200 -0.004 0.000 1.043 339 S CB 1.810 65.009 63.200 -0.002 0.000 1.037 339 S HN 1.693 nan 8.310 nan 0.000 0.520 340 E N 2.687 122.888 120.200 0.000 0.000 2.004 340 E HA -0.119 4.231 4.350 0.001 0.000 0.192 340 E C 1.664 178.267 176.600 0.004 0.000 0.987 340 E CA 1.563 57.964 56.400 0.003 0.000 0.822 340 E CB -1.369 28.335 29.700 0.008 0.000 0.779 340 E HN 0.962 nan 8.360 nan 0.000 0.458 341 E N -0.056 120.147 120.200 0.005 0.000 2.085 341 E HA -0.141 4.210 4.350 0.001 0.000 0.194 341 E C 2.214 178.816 176.600 0.004 0.000 0.994 341 E CA 1.784 58.187 56.400 0.006 0.000 0.801 341 E CB -0.503 29.200 29.700 0.006 0.000 0.743 341 E HN 0.530 nan 8.360 nan 0.000 0.453 342 E N 1.633 121.834 120.200 0.002 0.000 2.160 342 E HA -0.151 4.199 4.350 0.001 0.000 0.195 342 E C 1.931 178.531 176.600 0.000 0.000 0.991 342 E CA 1.469 57.869 56.400 0.001 0.000 0.810 342 E CB -0.762 28.938 29.700 -0.000 0.000 0.742 342 E HN 0.312 nan 8.360 nan 0.000 0.466 343 L N 0.224 121.446 121.223 -0.001 0.000 2.162 343 L HA 0.103 4.443 4.340 0.001 0.000 0.205 343 L C 2.435 179.306 176.870 0.001 0.000 1.086 343 L CA 2.038 56.876 54.840 -0.003 0.000 0.778 343 L CB -0.228 41.827 42.059 -0.007 0.000 0.928 343 L HN 0.215 nan 8.230 nan 0.000 0.446 344 S N -0.109 115.593 115.700 0.004 0.000 2.462 344 S HA -0.156 4.315 4.470 0.001 0.000 0.243 344 S C 1.874 176.477 174.600 0.006 0.000 1.003 344 S CA 1.434 59.638 58.200 0.007 0.000 0.970 344 S CB -0.511 62.694 63.200 0.008 0.000 0.762 344 S HN 0.459 nan 8.310 nan 0.000 0.510 345 L N 0.341 121.567 121.223 0.005 0.000 1.994 345 L HA -0.108 4.233 4.340 0.001 0.000 0.208 345 L C 1.619 178.492 176.870 0.005 0.000 1.071 345 L CA 0.971 55.814 54.840 0.005 0.000 0.745 345 L CB -0.707 41.354 42.059 0.003 0.000 0.892 345 L HN 0.295 nan 8.230 nan 0.000 0.431 346 L N -0.030 121.195 121.223 0.004 0.000 2.633 346 L HA -0.065 4.275 4.340 0.001 0.000 0.235 346 L C 2.267 179.140 176.870 0.006 0.000 1.163 346 L CA 1.056 55.898 54.840 0.004 0.000 0.859 346 L CB -1.398 40.662 42.059 0.002 0.000 0.973 346 L HN 0.148 nan 8.230 nan 0.000 0.451 347 A N -0.380 122.444 122.820 0.008 0.000 1.844 347 A HA -0.009 4.312 4.320 0.001 0.000 0.212 347 A C 2.315 179.906 177.584 0.011 0.000 1.221 347 A CA 1.251 53.294 52.037 0.010 0.000 0.607 347 A CB -0.661 18.346 19.000 0.012 0.000 0.878 347 A HN 0.370 nan 8.150 nan 0.000 0.451 348 Q N -0.113 119.693 119.800 0.010 0.000 2.444 348 Q HA 0.101 4.441 4.340 0.001 0.000 0.206 348 Q C 1.358 177.363 176.000 0.008 0.000 0.948 348 Q CA 1.158 56.967 55.803 0.009 0.000 0.946 348 Q CB -0.648 28.095 28.738 0.009 0.000 1.027 348 Q HN 0.748 nan 8.270 nan 0.000 0.513 349 N N -0.778 117.927 118.700 0.008 0.000 2.646 349 N HA 0.020 4.761 4.740 0.001 0.000 0.214 349 N C 1.905 177.420 175.510 0.007 0.000 1.042 349 N CA 1.314 54.368 53.050 0.007 0.000 0.925 349 N CB -0.001 38.490 38.487 0.006 0.000 1.383 349 N HN 0.504 nan 8.380 nan 0.000 0.439 350 K N 1.157 121.562 120.400 0.007 0.000 2.589 350 K HA 0.132 4.452 4.320 0.001 0.000 0.192 350 K C 1.575 178.181 176.600 0.010 0.000 1.029 350 K CA 1.349 57.640 56.287 0.008 0.000 1.031 350 K CB -1.319 31.185 32.500 0.006 0.000 0.821 350 K HN 0.461 nan 8.250 nan 0.000 0.502 351 Q N -1.085 118.721 119.800 0.010 0.000 2.245 351 Q HA 0.263 4.603 4.340 0.001 0.000 0.236 351 Q C 2.059 178.065 176.000 0.011 0.000 0.842 351 Q CA 0.855 56.665 55.803 0.012 0.000 0.945 351 Q CB -0.044 28.702 28.738 0.013 0.000 1.122 351 Q HN 0.556 nan 8.270 nan 0.000 0.506 352 S N 0.969 116.675 115.700 0.009 0.000 2.517 352 S HA 0.098 4.568 4.470 0.001 0.000 0.214 352 S C 1.291 175.895 174.600 0.008 0.000 0.991 352 S CA 0.441 58.647 58.200 0.008 0.000 0.906 352 S CB 0.204 63.409 63.200 0.007 0.000 0.789 352 S HN 0.816 nan 8.310 nan 0.000 0.513 353 S N 1.447 117.152 115.700 0.008 0.000 2.608 353 S HA 0.512 4.982 4.470 0.001 0.000 0.261 353 S C 0.428 175.032 174.600 0.008 0.000 1.314 353 S CA -0.413 57.792 58.200 0.007 0.000 0.992 353 S CB 0.573 63.778 63.200 0.007 0.000 0.935 353 S HN 0.277 nan 8.310 nan 0.000 0.564 354 K N -0.373 120.031 120.400 0.007 0.000 3.226 354 K HA 0.600 4.920 4.320 0.001 0.000 0.268 354 K C 0.225 176.829 176.600 0.008 0.000 1.217 354 K CA 0.306 56.597 56.287 0.007 0.000 1.242 354 K CB -1.446 31.058 32.500 0.006 0.000 1.389 354 K HN 1.232 nan 8.250 nan 0.000 0.406 355 L N 0.327 121.556 121.223 0.009 0.000 2.268 355 L HA 0.877 5.217 4.340 0.001 0.000 0.289 355 L C 0.480 177.357 176.870 0.012 0.000 1.064 355 L CA -0.527 54.318 54.840 0.009 0.000 0.824 355 L CB -0.036 42.028 42.059 0.009 0.000 1.202 355 L HN 0.799 nan 8.230 nan 0.000 0.433 356 A N 3.505 126.332 122.820 0.012 0.000 2.398 356 A HA 1.021 5.341 4.320 0.001 0.000 0.301 356 A C 0.639 178.232 177.584 0.015 0.000 1.041 356 A CA -0.047 51.999 52.037 0.015 0.000 0.711 356 A CB 1.122 20.131 19.000 0.014 0.000 1.240 356 A HN 2.834 nan 8.150 nan 0.000 0.420 357 A N 0.118 122.949 122.820 0.019 0.000 2.753 357 A HA 0.548 4.869 4.320 0.001 0.000 0.285 357 A C 0.109 177.702 177.584 0.015 0.000 1.405 357 A CA 1.640 53.688 52.037 0.019 0.000 0.727 357 A CB -2.093 16.916 19.000 0.016 0.000 1.101 357 A HN 2.871 nan 8.150 nan 0.000 0.412 358 K N -1.903 118.507 120.400 0.016 0.000 2.633 358 K HA 0.633 4.953 4.320 0.001 0.000 0.268 358 K C -0.652 175.955 176.600 0.011 0.000 1.005 358 K CA 0.929 57.222 56.287 0.010 0.000 0.976 358 K CB -0.437 32.066 32.500 0.005 0.000 1.372 358 K HN 2.253 nan 8.250 nan 0.000 0.420 359 W N 2.114 123.418 121.300 0.008 0.000 2.632 359 W HA 0.678 5.339 4.660 0.001 0.000 0.328 359 W C -2.421 174.096 176.519 -0.003 0.000 1.044 359 W CA -2.442 54.908 57.345 0.008 0.000 1.225 359 W CB 0.874 30.342 29.460 0.014 0.000 1.396 359 W HN 0.619 nan 8.180 nan 0.000 0.499 360 P HA 0.034 nan 4.420 nan 0.000 0.218 360 P C 1.473 178.761 177.300 -0.020 0.000 1.473 360 P CA 1.173 64.264 63.100 -0.015 0.000 0.957 360 P CB -0.439 31.251 31.700 -0.018 0.000 1.772 361 T N -0.443 114.099 114.554 -0.019 0.000 2.653 361 T HA -0.294 4.056 4.350 0.001 0.000 0.268 361 T C 2.232 176.915 174.700 -0.029 0.000 1.035 361 T CA 2.358 64.444 62.100 -0.023 0.000 1.154 361 T CB -0.455 68.398 68.868 -0.024 0.000 0.862 361 T HN 0.347 nan 8.240 nan 0.000 0.441 362 K N 1.716 122.098 120.400 -0.030 0.000 2.074 362 K HA -0.012 4.309 4.320 0.001 0.000 0.209 362 K C 2.177 178.755 176.600 -0.036 0.000 1.048 362 K CA 1.490 57.757 56.287 -0.034 0.000 0.926 362 K CB -1.390 31.088 32.500 -0.037 0.000 0.713 362 K HN 0.302 nan 8.250 nan 0.000 0.444 363 L N 0.610 121.811 121.223 -0.036 0.000 2.263 363 L HA -0.156 4.184 4.340 0.001 0.000 0.216 363 L C 2.343 179.184 176.870 -0.048 0.000 1.111 363 L CA 2.401 57.217 54.840 -0.041 0.000 0.773 363 L CB -0.816 41.218 42.059 -0.042 0.000 0.906 363 L HN 0.563 nan 8.230 nan 0.000 0.439 364 V N -5.771 114.117 119.914 -0.044 0.000 3.431 364 V HA 0.220 4.341 4.120 0.001 0.000 0.255 364 V C 2.421 178.491 176.094 -0.039 0.000 1.403 364 V CA 0.663 62.934 62.300 -0.048 0.000 1.101 364 V CB -0.087 31.706 31.823 -0.050 0.000 0.891 364 V HN 0.086 nan 8.190 nan 0.000 0.446 365 K N 1.373 121.753 120.400 -0.032 0.000 2.442 365 K HA -0.046 4.274 4.320 0.001 0.000 0.200 365 K C 1.334 177.919 176.600 -0.025 0.000 1.045 365 K CA 2.069 58.342 56.287 -0.024 0.000 0.937 365 K CB -2.034 30.449 32.500 -0.029 0.000 0.757 365 K HN 1.114 nan 8.250 nan 0.000 0.474 366 N N -0.904 117.776 118.700 -0.033 0.000 2.291 366 N HA 0.282 5.023 4.740 0.001 0.000 0.244 366 N C 1.303 176.787 175.510 -0.045 0.000 1.216 366 N CA 0.399 53.428 53.050 -0.036 0.000 0.879 366 N CB -0.595 37.872 38.487 -0.033 0.000 1.167 366 N HN 0.440 nan 8.380 nan 0.000 0.515 367 C N -1.975 117.293 119.300 -0.053 0.000 2.689 367 C HA 0.405 4.866 4.460 0.001 0.000 0.336 367 C C 1.882 176.811 174.990 -0.101 0.000 1.304 367 C CA 0.607 59.578 59.018 -0.078 0.000 1.860 367 C CB -0.870 26.820 27.740 -0.083 0.000 2.405 367 C HN 0.754 nan 8.230 nan 0.000 0.557 368 F N 1.319 121.228 119.950 -0.069 0.000 2.783 368 F HA 0.636 5.164 4.527 0.001 0.000 0.338 368 F C 1.350 177.175 175.800 0.042 0.000 1.178 368 F CA 0.394 58.349 58.000 -0.074 0.000 1.343 368 F CB -1.330 37.642 39.000 -0.048 0.000 1.496 368 F HN 0.312 nan 8.300 nan 0.000 0.583 369 L N -0.756 120.407 121.223 -0.100 0.000 2.185 369 L HA 0.231 4.571 4.340 0.001 0.000 0.198 369 L C 0.459 177.090 176.870 -0.398 0.000 1.079 369 L CA 1.037 55.766 54.840 -0.185 0.000 0.780 369 L CB -1.911 39.936 42.059 -0.354 0.000 0.955 369 L HN 0.288 nan 8.230 nan 0.000 0.462 370 P HA -0.168 nan 4.420 nan 0.000 0.220 370 P C 1.752 178.901 177.300 -0.252 0.000 1.142 370 P CA 2.266 65.005 63.100 -0.601 0.000 0.801 370 P CB -0.549 30.934 31.700 -0.361 0.000 0.764 371 L N -1.707 119.420 121.223 -0.161 0.000 2.642 371 L HA 0.001 4.342 4.340 0.001 0.000 0.236 371 L C 2.570 179.617 176.870 0.294 0.000 1.169 371 L CA 2.424 57.210 54.840 -0.090 0.000 0.851 371 L CB -2.515 39.145 42.059 -0.664 0.000 0.968 371 L HN 0.151 nan 8.230 nan 0.000 0.453 372 R N -0.262 120.477 120.500 0.398 0.000 2.173 372 R HA 0.303 4.643 4.340 0.001 0.000 0.208 372 R C 1.965 178.421 176.300 0.260 0.000 1.035 372 R CA 1.438 57.853 56.100 0.525 0.000 1.004 372 R CB -1.212 29.288 30.300 0.334 0.000 0.917 372 R HN 0.992 nan 8.270 nan 0.000 0.462 373 E N -0.771 119.466 120.200 0.061 0.000 2.365 373 E HA 0.244 4.594 4.350 0.001 0.000 0.188 373 E C 0.765 177.161 176.600 -0.341 0.000 1.102 373 E CA 0.356 56.682 56.400 -0.124 0.000 0.927 373 E CB -0.878 28.703 29.700 -0.198 0.000 1.073 373 E HN 0.879 nan 8.360 nan 0.000 0.467 374 Y N -2.560 117.774 120.300 0.057 0.000 2.450 374 Y HA 0.357 4.908 4.550 0.000 0.000 0.279 374 Y C 0.044 175.640 175.900 -0.506 0.000 1.106 374 Y CA -0.838 57.133 58.100 -0.216 0.000 1.143 374 Y CB 1.231 39.564 38.460 -0.213 0.000 1.328 374 Y HN 0.272 nan 8.280 nan 0.000 0.553 375 F N 0.552 120.630 119.950 0.212 0.000 2.631 375 F HA 0.442 4.970 4.527 0.001 0.000 0.328 375 F C -0.007 175.912 175.800 0.199 0.000 1.067 375 F CA -1.694 56.414 58.000 0.180 0.000 0.969 375 F CB 0.859 39.948 39.000 0.148 0.000 1.332 375 F HN -0.429 nan 8.300 nan 0.000 0.490 376 K N 0.564 121.179 120.400 0.358 0.000 2.401 376 K HA 0.092 4.412 4.320 0.001 0.000 0.278 376 K C -1.470 175.173 176.600 0.072 0.000 1.018 376 K CA -0.027 56.325 56.287 0.109 0.000 0.981 376 K CB 0.345 32.811 32.500 -0.056 0.000 0.933 376 K HN 0.625 nan 8.250 nan 0.000 0.477 377 Y N 4.260 124.424 120.300 -0.226 0.000 2.361 377 Y HA 0.316 4.866 4.550 0.000 0.000 0.332 377 Y C -0.741 174.887 175.900 -0.453 0.000 1.101 377 Y CA -0.414 57.600 58.100 -0.143 0.000 1.137 377 Y CB 0.537 38.977 38.460 -0.033 0.000 1.207 377 Y HN 0.557 nan 8.280 nan 0.000 0.463 378 F N 0.961 120.502 119.950 -0.682 0.000 3.188 378 F HA 0.327 4.855 4.527 0.001 0.000 0.198 378 F C 1.628 177.068 175.800 -0.600 0.000 1.589 378 F CA 0.072 57.810 58.000 -0.436 0.000 0.914 378 F CB -0.637 38.220 39.000 -0.238 0.000 1.928 378 F HN 0.393 nan 8.300 nan 0.000 0.334 379 S N -0.960 114.680 115.700 -0.100 0.000 2.608 379 S HA -0.209 4.261 4.470 0.001 0.000 0.256 379 S C 0.403 174.995 174.600 -0.014 0.000 1.270 379 S CA 1.204 59.336 58.200 -0.113 0.000 1.465 379 S CB -2.364 60.712 63.200 -0.207 0.000 1.833 379 S HN 1.041 nan 8.310 nan 0.000 0.641 380 T N 0.000 114.567 114.554 0.022 0.000 3.816 380 T HA 0.000 4.350 4.350 0.001 0.000 0.228 380 T CA 0.000 62.138 62.100 0.064 0.000 1.349 380 T CB 0.000 68.920 68.868 0.087 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658