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 3do7_1_B DATA FIRST_RESID 37 DATA SEQUENCE GPYLVIVEQP KQRGFRFRYG CEGPSHGGLP GASSEKGRKT YPTVKICNYE DATA SEQUENCE GPAKIEVDLV THSDPPRAHA HSLVGKQcSE LGIcAVSVGP KDMTAQFNNL DATA SEQUENCE GVLHVTKKNM MGTMIQKLQR QRLRSRPQGL TEAEQRELEQ EAKELKKVMD DATA SEQUENCE LSIVRLRFSA FLRDSDGSFS LPLKPVISQP IHDSKSPGAS NLKISRMDKT DATA SEQUENCE AGSVRGGDEV YLLCDKVQKD DIEVRFYEDD ENGWQAFGDF SPTDVHKQYA DATA SEQUENCE IVFRTPPYHK MKIERPVTVF LQLKRKRGGD VSDSKQFTYY PLV 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G C 0.000 174.968 174.900 0.114 0.000 0.946 37 G CA 0.000 45.142 45.100 0.070 0.000 0.502 38 P HA 0.232 nan 4.420 nan 0.000 0.235 38 P C -1.366 176.019 177.300 0.142 0.000 1.670 38 P CA 0.337 63.488 63.100 0.086 0.000 1.017 38 P CB -0.659 31.070 31.700 0.048 0.000 1.945 39 Y N 1.579 121.888 120.300 0.015 0.000 2.341 39 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 39 Y C -0.891 175.016 175.900 0.012 0.000 1.014 39 Y CA -1.529 56.578 58.100 0.012 0.000 1.111 39 Y CB 0.965 39.435 38.460 0.017 0.000 1.194 39 Y HN -0.032 nan 8.280 nan 0.000 0.462 40 L N 7.180 128.075 121.223 -0.546 0.000 2.388 40 L HA 0.868 5.208 4.340 0.000 0.000 0.264 40 L C -1.877 174.584 176.870 -0.682 0.000 0.998 40 L CA -1.011 53.529 54.840 -0.499 0.000 0.817 40 L CB 2.059 43.990 42.059 -0.213 0.000 1.338 40 L HN 0.574 nan 8.230 nan 0.000 0.414 41 V N 5.851 125.469 119.914 -0.494 0.000 2.655 41 V HA 0.423 4.543 4.120 0.000 0.000 0.301 41 V C -0.494 175.444 176.094 -0.260 0.000 1.082 41 V CA -0.381 61.703 62.300 -0.361 0.000 0.899 41 V CB 1.922 33.543 31.823 -0.337 0.000 1.014 41 V HN 0.662 nan 8.190 nan 0.000 0.429 42 I N 7.681 128.101 120.570 -0.249 0.000 2.471 42 I HA 0.094 4.264 4.170 0.000 0.000 0.294 42 I C 1.360 177.359 176.117 -0.196 0.000 1.123 42 I CA 0.104 61.217 61.300 -0.312 0.000 1.336 42 I CB 1.133 38.934 38.000 -0.331 0.000 1.430 42 I HN 0.537 nan 8.210 nan 0.000 0.533 43 V N 4.645 124.456 119.914 -0.172 0.000 2.216 43 V HA -0.189 3.931 4.120 0.000 0.000 0.243 43 V C 1.085 177.127 176.094 -0.087 0.000 1.044 43 V CA 1.537 63.775 62.300 -0.103 0.000 0.995 43 V CB -0.394 31.381 31.823 -0.081 0.000 0.633 43 V HN 0.751 nan 8.190 nan 0.000 0.446 44 E N 0.014 120.162 120.200 -0.087 0.000 2.216 44 E HA 0.362 4.712 4.350 0.000 0.000 0.279 44 E C -0.483 176.073 176.600 -0.074 0.000 0.997 44 E CA -0.368 55.994 56.400 -0.062 0.000 0.817 44 E CB 1.292 30.968 29.700 -0.040 0.000 1.096 44 E HN 0.343 nan 8.360 nan 0.000 0.393 45 Q N 4.268 124.040 119.800 -0.048 0.000 2.222 45 Q HA 0.447 4.787 4.340 0.000 0.000 0.252 45 Q C -2.267 173.731 176.000 -0.003 0.000 0.926 45 Q CA -2.414 53.371 55.803 -0.030 0.000 0.899 45 Q CB 1.464 30.192 28.738 -0.016 0.000 1.250 45 Q HN 0.410 nan 8.270 nan 0.000 0.441 46 P HA -0.002 nan 4.420 nan 0.000 0.271 46 P C -0.774 176.537 177.300 0.018 0.000 1.216 46 P CA -0.299 62.820 63.100 0.031 0.000 0.776 46 P CB 0.622 32.358 31.700 0.060 0.000 0.881 47 K N 3.145 123.552 120.400 0.010 0.000 2.491 47 K HA -0.085 4.235 4.320 0.000 0.000 0.279 47 K C 1.462 178.068 176.600 0.009 0.000 1.026 47 K CA 0.791 57.083 56.287 0.009 0.000 1.070 47 K CB 0.262 32.778 32.500 0.026 0.000 0.887 47 K HN 0.460 nan 8.250 nan 0.000 0.481 48 Q N 1.826 121.598 119.800 -0.045 0.000 2.083 48 Q HA -0.095 4.245 4.340 0.000 0.000 0.198 48 Q C 0.591 176.446 176.000 -0.241 0.000 0.969 48 Q CA 1.515 57.230 55.803 -0.147 0.000 0.838 48 Q CB 0.088 28.700 28.738 -0.209 0.000 0.900 48 Q HN 0.602 nan 8.270 nan 0.000 0.436 49 R N -0.428 119.981 120.500 -0.151 0.000 2.574 49 R HA 0.555 4.895 4.340 0.000 0.000 0.288 49 R C 0.237 176.559 176.300 0.036 0.000 1.004 49 R CA 0.042 56.096 56.100 -0.077 0.000 0.895 49 R CB 1.045 31.283 30.300 -0.103 0.000 1.191 49 R HN 0.276 nan 8.270 nan 0.000 0.444 50 G N 0.050 108.908 108.800 0.098 0.000 3.110 50 G HA2 -0.066 3.894 3.960 0.000 0.000 0.205 50 G HA3 -0.066 3.894 3.960 0.000 0.000 0.205 50 G C -0.089 174.938 174.900 0.211 0.000 1.019 50 G CA -0.071 45.100 45.100 0.119 0.000 0.826 50 G HN 0.966 nan 8.290 nan 0.000 0.481 51 F N 3.835 123.834 119.950 0.082 0.000 2.445 51 F HA 0.610 5.137 4.527 0.000 0.000 0.359 51 F C 0.935 176.837 175.800 0.171 0.000 1.101 51 F CA -1.010 57.062 58.000 0.119 0.000 1.177 51 F CB 0.606 39.688 39.000 0.136 0.000 1.110 51 F HN 0.074 nan 8.300 nan 0.000 0.522 52 R N 8.173 128.497 120.500 -0.292 0.000 2.248 52 R HA 0.207 4.547 4.340 0.000 0.000 0.337 52 R C -0.801 175.226 176.300 -0.455 0.000 1.085 52 R CA -0.333 55.590 56.100 -0.296 0.000 0.934 52 R CB -0.004 30.189 30.300 -0.178 0.000 1.034 52 R HN 0.658 nan 8.270 nan 0.000 0.465 53 F N 3.036 122.646 119.950 -0.565 0.000 2.628 53 F HA -0.048 4.479 4.527 0.000 0.000 0.362 53 F C 1.163 176.678 175.800 -0.474 0.000 1.148 53 F CA 0.052 57.738 58.000 -0.523 0.000 1.352 53 F CB 0.516 39.324 39.000 -0.321 0.000 1.081 53 F HN 0.414 nan 8.300 nan 0.000 0.605 54 R N 1.472 121.817 120.500 -0.258 0.000 2.670 54 R HA 0.384 4.725 4.340 0.000 0.000 0.289 54 R C -1.455 174.723 176.300 -0.203 0.000 0.965 54 R CA -0.741 55.228 56.100 -0.217 0.000 0.899 54 R CB 1.128 31.355 30.300 -0.122 0.000 1.173 54 R HN 0.362 nan 8.270 nan 0.000 0.456 55 Y N 0.158 120.423 120.300 -0.059 0.000 2.300 55 Y HA 0.198 4.748 4.550 0.000 0.000 0.328 55 Y C 1.765 177.672 175.900 0.012 0.000 1.270 55 Y CA 0.833 58.925 58.100 -0.013 0.000 1.352 55 Y CB 1.171 39.599 38.460 -0.053 0.000 1.286 55 Y HN 0.852 nan 8.280 nan 0.000 0.536 56 G N -0.023 108.901 108.800 0.207 0.000 2.422 56 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 56 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 56 G C 1.368 176.337 174.900 0.115 0.000 1.146 56 G CA 1.053 46.230 45.100 0.128 0.000 0.769 56 G HN 0.913 nan 8.290 nan 0.000 0.547 57 C N -0.398 118.974 119.300 0.120 0.000 2.511 57 C HA 0.355 4.815 4.460 0.000 0.000 0.277 57 C C 1.886 176.931 174.990 0.091 0.000 1.451 57 C CA 0.082 59.146 59.018 0.077 0.000 1.735 57 C CB -0.848 26.913 27.740 0.034 0.000 1.704 57 C HN 0.508 nan 8.230 nan 0.000 0.571 58 E N 0.773 121.051 120.200 0.129 0.000 2.340 58 E HA 0.415 4.765 4.350 0.000 0.000 0.198 58 E C 1.139 177.917 176.600 0.297 0.000 0.961 58 E CA 0.655 57.154 56.400 0.166 0.000 0.905 58 E CB 0.579 30.323 29.700 0.073 0.000 0.884 58 E HN 0.778 nan 8.360 nan 0.000 0.491 59 G N 1.578 110.499 108.800 0.202 0.000 2.428 59 G HA2 -0.094 3.866 3.960 0.000 0.000 0.681 59 G HA3 -0.094 3.866 3.960 0.000 0.000 0.681 59 G C -2.616 172.359 174.900 0.124 0.000 1.340 59 G CA -0.605 44.576 45.100 0.135 0.000 0.915 59 G HN -0.101 nan 8.290 nan 0.000 0.645 60 P HA 0.181 nan 4.420 nan 0.000 0.267 60 P C 0.629 177.935 177.300 0.011 0.000 1.289 60 P CA 0.809 63.927 63.100 0.030 0.000 0.866 60 P CB 0.542 32.248 31.700 0.010 0.000 1.309 61 S N -0.928 114.740 115.700 -0.053 0.000 2.422 61 S HA 0.255 4.725 4.470 0.000 0.000 0.226 61 S C 0.521 175.035 174.600 -0.143 0.000 1.242 61 S CA -0.573 57.581 58.200 -0.076 0.000 1.231 61 S CB -1.006 62.140 63.200 -0.089 0.000 1.067 61 S HN 0.078 nan 8.310 nan 0.000 0.462 62 H N 1.642 120.747 119.070 0.058 0.000 2.526 62 H HA 0.404 4.960 4.556 0.000 0.000 0.274 62 H C 1.271 176.673 175.328 0.123 0.000 0.999 62 H CA 1.008 57.100 56.048 0.074 0.000 1.157 62 H CB 0.677 30.474 29.762 0.058 0.000 1.407 62 H HN 0.839 nan 8.280 nan 0.000 0.568 63 G N -0.890 108.022 108.800 0.187 0.000 2.347 63 G HA2 0.184 4.144 3.960 0.000 0.000 0.341 63 G HA3 0.184 4.144 3.960 0.000 0.000 0.341 63 G C -0.852 174.116 174.900 0.113 0.000 1.287 63 G CA -0.505 44.694 45.100 0.165 0.000 0.984 63 G HN 0.391 nan 8.290 nan 0.000 0.526 64 G N -1.181 107.602 108.800 -0.028 0.000 2.617 64 G HA2 0.686 4.646 3.960 0.000 0.000 0.306 64 G HA3 0.686 4.646 3.960 0.000 0.000 0.306 64 G C -0.365 174.261 174.900 -0.456 0.000 1.360 64 G CA -0.478 44.489 45.100 -0.221 0.000 0.983 64 G HN 1.616 nan 8.290 nan 0.000 0.496 65 L N 4.722 125.457 121.223 -0.813 0.000 2.810 65 L HA 0.108 4.448 4.340 0.000 0.000 0.279 65 L C -1.275 175.428 176.870 -0.278 0.000 1.144 65 L CA -0.811 53.450 54.840 -0.965 0.000 0.998 65 L CB -0.264 41.436 42.059 -0.599 0.000 1.342 65 L HN 0.313 nan 8.230 nan 0.000 0.473 66 P HA 0.264 nan 4.420 nan 0.000 0.296 66 P C -0.370 176.938 177.300 0.014 0.000 1.295 66 P CA -0.378 62.750 63.100 0.047 0.000 0.754 66 P CB 0.548 32.247 31.700 -0.001 0.000 1.311 67 G N -2.877 105.898 108.800 -0.041 0.000 2.569 67 G HA2 0.478 4.438 3.960 0.000 0.000 0.300 67 G HA3 0.478 4.438 3.960 0.000 0.000 0.300 67 G C 0.766 175.642 174.900 -0.039 0.000 1.269 67 G CA -0.070 45.008 45.100 -0.035 0.000 0.959 67 G HN 0.442 nan 8.290 nan 0.000 0.478 68 A N 0.607 123.412 122.820 -0.026 0.000 1.849 68 A HA -0.050 4.271 4.320 0.000 0.000 0.217 68 A C 2.253 179.821 177.584 -0.028 0.000 1.202 68 A CA 2.460 54.484 52.037 -0.021 0.000 0.629 68 A CB -0.823 18.168 19.000 -0.016 0.000 0.834 68 A HN 1.124 nan 8.150 nan 0.000 0.447 69 S N -0.243 115.435 115.700 -0.037 0.000 2.859 69 S HA 0.224 4.694 4.470 0.000 0.000 0.245 69 S C 0.397 174.960 174.600 -0.062 0.000 1.008 69 S CA 0.435 58.611 58.200 -0.039 0.000 1.089 69 S CB -0.981 62.197 63.200 -0.036 0.000 0.798 69 S HN 0.513 nan 8.310 nan 0.000 0.477 70 S N 1.097 116.753 115.700 -0.074 0.000 2.438 70 S HA 0.616 5.086 4.470 0.000 0.000 0.316 70 S C -0.714 173.841 174.600 -0.075 0.000 1.084 70 S CA -0.494 57.640 58.200 -0.111 0.000 1.107 70 S CB 0.705 63.804 63.200 -0.168 0.000 0.981 70 S HN 0.532 nan 8.310 nan 0.000 0.466 71 E N 2.215 122.374 120.200 -0.069 0.000 2.459 71 E HA 0.513 4.863 4.350 0.000 0.000 0.275 71 E C -0.965 175.611 176.600 -0.040 0.000 0.987 71 E CA -1.059 55.317 56.400 -0.041 0.000 0.828 71 E CB 0.577 30.262 29.700 -0.025 0.000 1.428 71 E HN 0.514 nan 8.360 nan 0.000 0.457 72 K N -0.157 120.230 120.400 -0.022 0.000 2.218 72 K HA 0.369 4.689 4.320 0.000 0.000 0.250 72 K C 1.287 177.874 176.600 -0.021 0.000 1.024 72 K CA 0.602 56.880 56.287 -0.016 0.000 0.842 72 K CB -0.470 32.027 32.500 -0.006 0.000 1.041 72 K HN 0.715 nan 8.250 nan 0.000 0.522 73 G N -0.101 108.690 108.800 -0.015 0.000 2.855 73 G HA2 -0.409 3.551 3.960 0.000 0.000 0.231 73 G HA3 -0.409 3.551 3.960 0.000 0.000 0.231 73 G C -0.265 174.621 174.900 -0.024 0.000 1.242 73 G CA 0.915 46.005 45.100 -0.016 0.000 0.789 73 G HN 0.904 nan 8.290 nan 0.000 0.517 74 R N -0.132 120.345 120.500 -0.038 0.000 2.549 74 R HA 0.622 4.962 4.340 0.000 0.000 0.291 74 R C -0.260 175.983 176.300 -0.095 0.000 1.164 74 R CA -0.864 55.203 56.100 -0.055 0.000 0.973 74 R CB 1.099 31.370 30.300 -0.048 0.000 1.210 74 R HN 0.322 nan 8.270 nan 0.000 0.422 75 K N 1.672 121.995 120.400 -0.129 0.000 2.120 75 K HA 0.427 4.747 4.320 0.000 0.000 0.245 75 K C -0.441 175.940 176.600 -0.365 0.000 1.024 75 K CA -0.421 55.716 56.287 -0.250 0.000 0.906 75 K CB 1.128 33.465 32.500 -0.271 0.000 1.051 75 K HN 0.617 nan 8.250 nan 0.000 0.491 76 T N 0.518 114.717 114.554 -0.590 0.000 3.012 76 T HA 0.392 4.742 4.350 0.000 0.000 0.330 76 T C -1.635 172.646 174.700 -0.698 0.000 1.321 76 T CA -0.807 60.987 62.100 -0.509 0.000 1.067 76 T CB 0.498 69.225 68.868 -0.235 0.000 1.235 76 T HN 0.320 nan 8.240 nan 0.000 0.479 77 Y N 0.603 120.899 120.300 -0.007 0.000 2.570 77 Y HA 0.485 5.035 4.550 0.000 0.000 0.345 77 Y C -2.430 173.483 175.900 0.022 0.000 1.014 77 Y CA -2.887 55.216 58.100 0.004 0.000 1.063 77 Y CB 0.872 39.349 38.460 0.029 0.000 1.272 77 Y HN 0.366 nan 8.280 nan 0.000 0.477 78 P HA -0.060 nan 4.420 nan 0.000 0.245 78 P C -0.192 177.187 177.300 0.132 0.000 1.347 78 P CA 0.654 63.827 63.100 0.122 0.000 1.314 78 P CB -0.255 31.531 31.700 0.144 0.000 1.679 79 T N 2.054 116.638 114.554 0.049 0.000 2.907 79 T HA 0.483 4.833 4.350 0.000 0.000 0.284 79 T C -0.324 174.290 174.700 -0.143 0.000 1.004 79 T CA -0.554 61.572 62.100 0.044 0.000 1.063 79 T CB 0.754 69.644 68.868 0.036 0.000 0.992 79 T HN -0.023 nan 8.240 nan 0.000 0.483 80 V N 2.243 122.083 119.914 -0.122 0.000 3.155 80 V HA 1.032 5.152 4.120 0.000 0.000 0.313 80 V C -0.322 175.699 176.094 -0.121 0.000 1.162 80 V CA -0.051 62.103 62.300 -0.243 0.000 1.048 80 V CB 1.882 33.481 31.823 -0.373 0.000 1.092 80 V HN 1.317 nan 8.190 nan 0.000 0.447 81 K N 1.991 122.302 120.400 -0.148 0.000 2.548 81 K HA 0.845 5.165 4.320 0.000 0.000 0.282 81 K C -1.597 174.918 176.600 -0.143 0.000 1.006 81 K CA -0.258 55.957 56.287 -0.119 0.000 0.892 81 K CB 1.604 34.040 32.500 -0.107 0.000 1.499 81 K HN 0.755 nan 8.250 nan 0.000 0.433 82 I N 1.290 121.798 120.570 -0.102 0.000 2.468 82 I HA 0.371 4.541 4.170 0.000 0.000 0.285 82 I C -0.585 175.542 176.117 0.017 0.000 1.039 82 I CA -0.986 60.273 61.300 -0.069 0.000 1.074 82 I CB 1.654 39.651 38.000 -0.005 0.000 1.228 82 I HN 0.695 nan 8.210 nan 0.000 0.436 83 C N 4.321 123.674 119.300 0.090 0.000 2.351 83 C HA 0.330 4.790 4.460 0.000 0.000 0.359 83 C C 0.822 175.985 174.990 0.288 0.000 1.193 83 C CA -0.638 58.522 59.018 0.237 0.000 2.270 83 C CB 0.478 28.464 27.740 0.410 0.000 2.369 83 C HN 0.926 nan 8.230 nan 0.000 0.553 84 N N 0.626 119.489 118.700 0.272 0.000 2.688 84 N HA -0.191 4.549 4.740 0.000 0.000 0.258 84 N C -0.444 175.192 175.510 0.210 0.000 1.016 84 N CA 1.013 54.184 53.050 0.202 0.000 0.747 84 N CB -1.227 37.343 38.487 0.137 0.000 0.895 84 N HN 0.910 nan 8.380 nan 0.000 0.543 85 Y N -0.320 120.015 120.300 0.059 0.000 2.330 85 Y HA 0.436 4.986 4.550 0.000 0.000 0.387 85 Y C 1.277 177.206 175.900 0.049 0.000 1.365 85 Y CA -0.616 57.515 58.100 0.052 0.000 1.828 85 Y CB 0.304 38.790 38.460 0.044 0.000 1.696 85 Y HN 0.201 nan 8.280 nan 0.000 0.616 86 E N -0.313 119.899 120.200 0.019 0.000 2.862 86 E HA 0.421 4.772 4.350 0.000 0.000 0.204 86 E C 0.028 176.640 176.600 0.020 0.000 0.966 86 E CA 0.369 56.704 56.400 -0.108 0.000 1.257 86 E CB -0.053 29.647 29.700 0.000 0.000 1.053 86 E HN 1.215 nan 8.360 nan 0.000 0.487 87 G N 1.173 110.156 108.800 0.304 0.000 2.500 87 G HA2 -0.186 3.774 3.960 0.000 0.000 0.209 87 G HA3 -0.186 3.774 3.960 0.000 0.000 0.209 87 G C -2.542 172.549 174.900 0.318 0.000 1.283 87 G CA -0.751 44.571 45.100 0.371 0.000 0.960 87 G HN 0.078 nan 8.290 nan 0.000 0.528 88 P HA 0.398 nan 4.420 nan 0.000 0.264 88 P C 0.164 177.652 177.300 0.313 0.000 1.173 88 P CA 1.594 64.827 63.100 0.222 0.000 0.761 88 P CB 0.777 32.606 31.700 0.214 0.000 0.794 89 A N 1.910 124.846 122.820 0.193 0.000 2.586 89 A HA 0.574 4.894 4.320 0.000 0.000 0.291 89 A C -0.964 176.525 177.584 -0.158 0.000 1.062 89 A CA -0.780 51.319 52.037 0.104 0.000 0.666 89 A CB 1.135 20.249 19.000 0.189 0.000 1.281 89 A HN 0.517 nan 8.150 nan 0.000 0.421 90 K N -0.215 119.976 120.400 -0.348 0.000 2.288 90 K HA 0.908 5.228 4.320 0.000 0.000 0.234 90 K C -1.007 175.590 176.600 -0.006 0.000 1.037 90 K CA -0.710 55.434 56.287 -0.238 0.000 0.914 90 K CB 1.354 33.615 32.500 -0.397 0.000 1.197 90 K HN 0.549 nan 8.250 nan 0.000 0.471 91 I N 1.254 121.867 120.570 0.073 0.000 2.642 91 I HA 0.116 4.286 4.170 0.000 0.000 0.273 91 I C -0.889 175.377 176.117 0.247 0.000 1.208 91 I CA -0.492 60.934 61.300 0.210 0.000 1.037 91 I CB 1.678 39.848 38.000 0.282 0.000 1.253 91 I HN 0.619 nan 8.210 nan 0.000 0.504 92 E N 4.648 125.003 120.200 0.259 0.000 2.376 92 E HA 0.288 4.638 4.350 0.000 0.000 0.266 92 E C -0.440 176.224 176.600 0.107 0.000 1.009 92 E CA 0.028 56.526 56.400 0.162 0.000 0.902 92 E CB 1.896 31.676 29.700 0.133 0.000 0.972 92 E HN 0.399 nan 8.360 nan 0.000 0.439 93 V N 0.373 120.281 119.914 -0.010 0.000 2.567 93 V HA 0.402 4.522 4.120 0.000 0.000 0.298 93 V C -0.963 174.996 176.094 -0.226 0.000 1.047 93 V CA -1.039 61.121 62.300 -0.233 0.000 0.880 93 V CB 1.487 32.969 31.823 -0.567 0.000 1.009 93 V HN 0.682 nan 8.190 nan 0.000 0.429 94 D N 4.377 124.659 120.400 -0.198 0.000 2.553 94 D HA 0.693 5.333 4.640 0.000 0.000 0.249 94 D C -0.478 175.722 176.300 -0.165 0.000 1.062 94 D CA -0.985 52.928 54.000 -0.146 0.000 1.085 94 D CB 1.829 42.589 40.800 -0.068 0.000 1.350 94 D HN 0.566 nan 8.370 nan 0.000 0.575 95 L N 0.743 121.895 121.223 -0.120 0.000 2.276 95 L HA 0.524 4.864 4.340 0.000 0.000 0.286 95 L C 0.093 176.972 176.870 0.014 0.000 1.061 95 L CA -1.057 53.720 54.840 -0.106 0.000 0.807 95 L CB 1.250 43.193 42.059 -0.195 0.000 1.177 95 L HN 0.461 nan 8.230 nan 0.000 0.429 96 V N -0.218 119.736 119.914 0.066 0.000 3.096 96 V HA 0.524 4.644 4.120 0.000 0.000 0.319 96 V C 0.173 176.429 176.094 0.271 0.000 1.103 96 V CA -0.726 61.656 62.300 0.136 0.000 1.016 96 V CB 1.743 33.610 31.823 0.073 0.000 1.090 96 V HN 0.723 nan 8.190 nan 0.000 0.449 97 T N -0.031 114.620 114.554 0.161 0.000 2.814 97 T HA 0.163 4.513 4.350 0.000 0.000 0.297 97 T C 0.951 175.733 174.700 0.137 0.000 0.956 97 T CA 0.720 62.872 62.100 0.087 0.000 1.123 97 T CB -0.107 68.715 68.868 -0.076 0.000 0.902 97 T HN 1.081 nan 8.240 nan 0.000 0.528 98 H N 4.155 123.284 119.070 0.098 0.000 2.431 98 H HA -0.090 4.466 4.556 0.000 0.000 0.297 98 H C 1.218 176.574 175.328 0.048 0.000 1.115 98 H CA 1.755 57.857 56.048 0.089 0.000 1.277 98 H CB -0.612 29.207 29.762 0.094 0.000 1.372 98 H HN 0.628 nan 8.280 nan 0.000 0.516 99 S N 0.343 115.952 115.700 -0.152 0.000 2.596 99 S HA -0.117 4.353 4.470 0.000 0.000 0.298 99 S C 1.381 175.889 174.600 -0.154 0.000 1.255 99 S CA 0.084 58.160 58.200 -0.207 0.000 1.083 99 S CB 0.680 63.818 63.200 -0.104 0.000 0.837 99 S HN 0.549 nan 8.310 nan 0.000 0.499 100 D N 3.807 124.100 120.400 -0.178 0.000 2.242 100 D HA -0.138 4.502 4.640 0.000 0.000 0.190 100 D C -1.602 174.673 176.300 -0.041 0.000 1.012 100 D CA 1.213 55.159 54.000 -0.089 0.000 0.875 100 D CB -1.531 39.227 40.800 -0.069 0.000 0.922 100 D HN 0.495 nan 8.370 nan 0.000 0.448 101 P HA 0.102 nan 4.420 nan 0.000 0.264 101 P C -2.410 174.884 177.300 -0.010 0.000 1.236 101 P CA -0.697 62.391 63.100 -0.020 0.000 0.811 101 P CB 0.542 32.228 31.700 -0.023 0.000 0.840 102 P HA -0.016 nan 4.420 nan 0.000 0.257 102 P C -0.248 177.062 177.300 0.015 0.000 1.189 102 P CA 0.601 63.712 63.100 0.018 0.000 0.780 102 P CB 0.599 32.314 31.700 0.026 0.000 0.772 103 R N 2.187 122.696 120.500 0.015 0.000 2.855 103 R HA 0.659 4.999 4.340 0.000 0.000 0.266 103 R C 0.626 176.940 176.300 0.023 0.000 1.034 103 R CA -1.072 55.033 56.100 0.009 0.000 0.944 103 R CB 1.023 31.317 30.300 -0.011 0.000 1.219 103 R HN 0.414 nan 8.270 nan 0.000 0.474 104 A N 0.893 123.725 122.820 0.021 0.000 2.116 104 A HA 0.085 4.405 4.320 0.000 0.000 0.330 104 A C -0.046 177.592 177.584 0.090 0.000 1.457 104 A CA 1.067 53.130 52.037 0.044 0.000 0.991 104 A CB -0.055 18.962 19.000 0.027 0.000 1.198 104 A HN 0.725 nan 8.150 nan 0.000 0.544 105 H N -4.784 114.276 119.070 -0.017 0.000 2.984 105 H HA 0.407 4.963 4.556 0.000 0.000 0.298 105 H C 0.305 175.611 175.328 -0.038 0.000 1.378 105 H CA -0.029 56.002 56.048 -0.028 0.000 1.241 105 H CB 1.007 30.762 29.762 -0.011 0.000 1.894 105 H HN 0.669 nan 8.280 nan 0.000 0.511 106 A N 1.976 125.008 122.820 0.353 0.000 1.935 106 A HA 0.005 4.325 4.320 0.000 0.000 0.214 106 A C 0.447 178.141 177.584 0.183 0.000 1.178 106 A CA 0.553 52.688 52.037 0.164 0.000 0.640 106 A CB -0.671 18.339 19.000 0.017 0.000 0.825 106 A HN 0.679 nan 8.150 nan 0.000 0.447 107 H N 1.178 120.328 119.070 0.132 0.000 3.145 107 H HA 0.205 4.761 4.556 0.000 0.000 0.263 107 H C -0.288 174.921 175.328 -0.198 0.000 1.057 107 H CA -0.600 55.337 56.048 -0.185 0.000 1.477 107 H CB 0.269 29.758 29.762 -0.456 0.000 1.529 107 H HN 0.260 nan 8.280 nan 0.000 0.508 108 S N 4.068 119.773 115.700 0.007 0.000 2.474 108 S HA 0.040 4.510 4.470 0.000 0.000 0.276 108 S C 0.054 174.598 174.600 -0.093 0.000 1.227 108 S CA -0.724 57.454 58.200 -0.037 0.000 1.050 108 S CB 0.544 63.739 63.200 -0.008 0.000 0.939 108 S HN 0.336 nan 8.310 nan 0.000 0.490 109 L N 5.480 126.635 121.223 -0.113 0.000 2.453 109 L HA 0.405 4.745 4.340 0.000 0.000 0.272 109 L C -0.223 176.599 176.870 -0.081 0.000 1.182 109 L CA 0.571 55.334 54.840 -0.128 0.000 0.858 109 L CB 0.649 42.626 42.059 -0.138 0.000 1.120 109 L HN 0.445 nan 8.230 nan 0.000 0.474 110 V N 5.065 124.937 119.914 -0.069 0.000 2.823 110 V HA 1.028 5.148 4.120 0.000 0.000 0.312 110 V C -0.103 175.977 176.094 -0.023 0.000 1.072 110 V CA 0.437 62.714 62.300 -0.038 0.000 0.937 110 V CB 1.648 33.454 31.823 -0.030 0.000 1.013 110 V HN 1.065 nan 8.190 nan 0.000 0.430 111 G N 4.004 112.794 108.800 -0.017 0.000 2.338 111 G HA2 0.236 4.196 3.960 0.000 0.000 0.295 111 G HA3 0.236 4.196 3.960 0.000 0.000 0.295 111 G C -0.194 174.696 174.900 -0.016 0.000 1.461 111 G CA -0.271 44.821 45.100 -0.014 0.000 0.817 111 G HN 0.645 nan 8.290 nan 0.000 0.556 112 K N -0.135 120.252 120.400 -0.021 0.000 2.030 112 K HA -0.187 4.133 4.320 0.000 0.000 0.222 112 K C 1.577 178.164 176.600 -0.021 0.000 1.056 112 K CA 1.999 58.272 56.287 -0.024 0.000 0.957 112 K CB -0.276 32.204 32.500 -0.033 0.000 0.727 112 K HN 0.691 nan 8.250 nan 0.000 0.452 113 Q N 0.713 120.500 119.800 -0.021 0.000 3.122 113 Q HA 0.187 4.527 4.340 0.000 0.000 0.360 113 Q C -0.462 175.536 176.000 -0.004 0.000 1.300 113 Q CA -0.021 55.771 55.803 -0.018 0.000 0.982 113 Q CB -0.378 28.342 28.738 -0.031 0.000 1.534 113 Q HN 0.139 nan 8.270 nan 0.000 0.474 114 c N 1.078 119.673 118.600 -0.008 0.000 2.563 114 c HA 0.438 5.008 4.570 0.000 0.000 0.314 114 c C 0.899 174.981 174.090 -0.013 0.000 1.199 114 c CA -0.807 55.517 56.329 -0.008 0.000 1.564 114 c CB 1.857 44.358 42.510 -0.014 0.000 2.173 114 c HN 0.667 nan 8.230 nan 0.000 0.485 115 S N 1.514 117.205 115.700 -0.016 0.000 3.988 115 S HA 0.103 4.573 4.470 0.000 0.000 0.180 115 S C 0.543 175.134 174.600 -0.014 0.000 1.242 115 S CA 0.264 58.454 58.200 -0.017 0.000 0.947 115 S CB -0.806 62.381 63.200 -0.021 0.000 1.519 115 S HN 0.872 nan 8.310 nan 0.000 0.439 116 E N 0.127 120.319 120.200 -0.012 0.000 3.865 116 E HA -0.266 4.084 4.350 0.000 0.000 0.284 116 E C -0.087 176.507 176.600 -0.009 0.000 1.315 116 E CA 2.016 58.410 56.400 -0.009 0.000 1.960 116 E CB -0.902 28.795 29.700 -0.005 0.000 1.748 116 E HN 0.545 nan 8.360 nan 0.000 0.299 117 L N 0.779 121.998 121.223 -0.007 0.000 2.426 117 L HA 0.613 4.953 4.340 0.000 0.000 0.255 117 L C 0.907 177.771 176.870 -0.010 0.000 1.080 117 L CA 0.931 55.768 54.840 -0.006 0.000 0.960 117 L CB -0.287 41.775 42.059 0.004 0.000 1.326 117 L HN 0.674 nan 8.230 nan 0.000 0.441 118 G N 2.592 111.379 108.800 -0.020 0.000 2.198 118 G HA2 0.090 4.050 3.960 0.000 0.000 0.057 118 G HA3 0.090 4.050 3.960 0.000 0.000 0.057 118 G C -0.512 174.365 174.900 -0.038 0.000 0.803 118 G CA -0.676 44.410 45.100 -0.025 0.000 1.140 118 G HN 0.174 nan 8.290 nan 0.000 0.405 119 I N 1.514 122.064 120.570 -0.034 0.000 2.472 119 I HA 0.461 4.631 4.170 0.000 0.000 0.290 119 I C -0.205 175.900 176.117 -0.021 0.000 1.016 119 I CA -0.674 60.605 61.300 -0.036 0.000 1.348 119 I CB 1.461 39.443 38.000 -0.030 0.000 1.417 119 I HN 0.381 nan 8.210 nan 0.000 0.521 120 c N 5.393 123.989 118.600 -0.007 0.000 2.281 120 c HA 0.780 5.350 4.570 0.000 0.000 0.323 120 c C 0.498 174.643 174.090 0.092 0.000 1.270 120 c CA -0.632 55.719 56.329 0.038 0.000 1.559 120 c CB 0.018 42.566 42.510 0.064 0.000 2.239 120 c HN 0.839 nan 8.230 nan 0.000 0.488 121 A N 3.329 126.180 122.820 0.052 0.000 2.331 121 A HA 0.903 5.223 4.320 0.000 0.000 0.320 121 A C -0.160 177.419 177.584 -0.008 0.000 1.138 121 A CA -0.369 51.696 52.037 0.046 0.000 0.790 121 A CB 0.920 19.916 19.000 -0.008 0.000 1.206 121 A HN 1.423 nan 8.150 nan 0.000 0.470 122 V N -0.341 119.552 119.914 -0.035 0.000 3.164 122 V HA 0.956 5.076 4.120 0.000 0.000 0.313 122 V C -0.013 176.003 176.094 -0.130 0.000 1.188 122 V CA -0.535 61.685 62.300 -0.133 0.000 1.058 122 V CB 1.486 33.126 31.823 -0.305 0.000 1.110 122 V HN 0.845 nan 8.190 nan 0.000 0.453 123 S N -0.409 115.208 115.700 -0.139 0.000 2.751 123 S HA 0.942 5.412 4.470 0.000 0.000 0.310 123 S C -0.624 173.916 174.600 -0.100 0.000 1.128 123 S CA -0.078 58.050 58.200 -0.120 0.000 0.931 123 S CB 1.800 64.942 63.200 -0.096 0.000 1.177 123 S HN 1.908 nan 8.310 nan 0.000 0.530 124 V N -1.212 118.665 119.914 -0.061 0.000 2.888 124 V HA 0.942 5.062 4.120 0.000 0.000 0.309 124 V C 0.094 176.177 176.094 -0.018 0.000 1.114 124 V CA -0.856 61.413 62.300 -0.051 0.000 0.940 124 V CB 1.039 32.832 31.823 -0.050 0.000 1.021 124 V HN 0.948 nan 8.190 nan 0.000 0.426 125 G N 2.916 111.697 108.800 -0.031 0.000 2.569 125 G HA2 0.507 4.467 3.960 0.000 0.000 0.249 125 G HA3 0.507 4.467 3.960 0.000 0.000 0.249 125 G C -0.907 173.989 174.900 -0.006 0.000 1.216 125 G CA -0.718 44.376 45.100 -0.010 0.000 0.845 125 G HN 0.717 nan 8.290 nan 0.000 0.568 126 P HA -0.177 nan 4.420 nan 0.000 0.217 126 P C 1.002 178.308 177.300 0.009 0.000 1.151 126 P CA 1.457 64.612 63.100 0.091 0.000 0.849 126 P CB 0.379 32.143 31.700 0.107 0.000 0.787 127 K N -0.256 120.117 120.400 -0.045 0.000 2.102 127 K HA 0.039 4.359 4.320 0.000 0.000 0.208 127 K C 1.149 177.632 176.600 -0.195 0.000 1.027 127 K CA 0.421 56.640 56.287 -0.113 0.000 0.958 127 K CB -1.085 31.391 32.500 -0.041 0.000 0.819 127 K HN 0.022 nan 8.250 nan 0.000 0.453 128 D N 1.671 121.998 120.400 -0.121 0.000 2.376 128 D HA -0.104 4.536 4.640 0.000 0.000 0.278 128 D C -0.230 175.978 176.300 -0.154 0.000 1.384 128 D CA 0.320 54.248 54.000 -0.120 0.000 1.033 128 D CB 0.335 41.088 40.800 -0.078 0.000 1.102 128 D HN 0.057 nan 8.370 nan 0.000 0.530 129 M N 2.990 122.461 119.600 -0.215 0.000 2.626 129 M HA 0.037 4.517 4.480 0.000 0.000 0.262 129 M C 0.187 176.408 176.300 -0.131 0.000 1.256 129 M CA 0.066 55.235 55.300 -0.219 0.000 0.981 129 M CB -0.426 31.941 32.600 -0.389 0.000 1.492 129 M HN 0.258 nan 8.290 nan 0.000 0.474 130 T N -1.410 113.082 114.554 -0.103 0.000 2.841 130 T HA 0.807 5.157 4.350 0.000 0.000 0.285 130 T C -0.392 174.269 174.700 -0.064 0.000 0.991 130 T CA -0.792 61.263 62.100 -0.075 0.000 0.966 130 T CB 2.410 71.237 68.868 -0.068 0.000 0.962 130 T HN 0.233 nan 8.240 nan 0.000 0.438 131 A N 3.032 125.830 122.820 -0.036 0.000 2.305 131 A HA 0.728 5.048 4.320 0.000 0.000 0.322 131 A C -0.121 177.467 177.584 0.006 0.000 1.187 131 A CA -0.836 51.152 52.037 -0.081 0.000 0.825 131 A CB 1.234 20.174 19.000 -0.100 0.000 1.164 131 A HN 0.928 nan 8.150 nan 0.000 0.498 132 Q N 1.682 121.423 119.800 -0.098 0.000 2.321 132 Q HA 0.578 4.918 4.340 0.000 0.000 0.270 132 Q C -2.061 173.943 176.000 0.006 0.000 1.032 132 Q CA -0.506 55.353 55.803 0.093 0.000 0.784 132 Q CB 1.046 29.828 28.738 0.072 0.000 1.264 132 Q HN 0.591 nan 8.270 nan 0.000 0.448 133 F N 4.173 124.151 119.950 0.048 0.000 2.300 133 F HA 0.227 4.754 4.527 0.000 0.000 0.364 133 F C 0.703 176.396 175.800 -0.179 0.000 1.090 133 F CA -0.958 57.027 58.000 -0.025 0.000 1.200 133 F CB 0.128 39.144 39.000 0.026 0.000 1.493 133 F HN 0.613 nan 8.300 nan 0.000 0.518 134 N N 1.343 119.910 118.700 -0.221 0.000 2.046 134 N HA -0.209 4.531 4.740 0.000 0.000 0.190 134 N C 0.479 175.596 175.510 -0.654 0.000 1.085 134 N CA 0.670 53.175 53.050 -0.907 0.000 0.876 134 N CB -0.639 37.474 38.487 -0.623 0.000 1.052 134 N HN 0.381 nan 8.380 nan 0.000 0.432 135 N N 0.067 118.542 118.700 -0.374 0.000 2.411 135 N HA 0.106 4.846 4.740 0.000 0.000 0.282 135 N C -1.528 173.907 175.510 -0.123 0.000 1.322 135 N CA -0.009 52.912 53.050 -0.216 0.000 0.943 135 N CB -0.155 38.253 38.487 -0.132 0.000 1.266 135 N HN 0.425 nan 8.380 nan 0.000 0.486 136 L N 3.255 124.399 121.223 -0.131 0.000 2.596 136 L HA 0.650 4.990 4.340 0.000 0.000 0.265 136 L C -0.313 176.512 176.870 -0.076 0.000 0.962 136 L CA -0.311 54.480 54.840 -0.081 0.000 0.891 136 L CB 1.350 43.366 42.059 -0.072 0.000 1.248 136 L HN 0.536 nan 8.230 nan 0.000 0.410 137 G N 2.349 111.160 108.800 0.017 0.000 2.600 137 G HA2 0.669 4.629 3.960 0.000 0.000 0.303 137 G HA3 0.669 4.629 3.960 0.000 0.000 0.303 137 G C -1.725 173.196 174.900 0.035 0.000 1.253 137 G CA -0.635 44.566 45.100 0.169 0.000 0.974 137 G HN 0.630 nan 8.290 nan 0.000 0.483 138 V N 0.838 120.729 119.914 -0.038 0.000 2.495 138 V HA 0.672 4.792 4.120 0.000 0.000 0.298 138 V C -0.857 175.008 176.094 -0.381 0.000 1.031 138 V CA -0.969 61.127 62.300 -0.339 0.000 0.871 138 V CB 1.388 32.757 31.823 -0.756 0.000 0.988 138 V HN 0.749 nan 8.190 nan 0.000 0.432 139 L N 7.141 128.180 121.223 -0.306 0.000 2.278 139 L HA 0.478 4.819 4.340 0.000 0.000 0.287 139 L C -0.122 176.530 176.870 -0.364 0.000 1.072 139 L CA 0.230 54.936 54.840 -0.224 0.000 0.819 139 L CB 0.618 42.624 42.059 -0.088 0.000 1.176 139 L HN 0.821 nan 8.230 nan 0.000 0.435 140 H N 5.175 123.946 119.070 -0.499 0.000 2.723 140 H HA 0.230 4.786 4.556 0.000 0.000 0.294 140 H C -0.909 174.381 175.328 -0.064 0.000 1.079 140 H CA -0.123 55.549 56.048 -0.627 0.000 1.411 140 H CB 1.356 30.633 29.762 -0.808 0.000 1.439 140 H HN 0.540 nan 8.280 nan 0.000 0.474 141 V N 6.640 126.771 119.914 0.362 0.000 2.465 141 V HA 0.191 4.311 4.120 0.000 0.000 0.279 141 V C 0.465 176.818 176.094 0.433 0.000 1.045 141 V CA -0.257 62.254 62.300 0.351 0.000 0.938 141 V CB 1.063 33.026 31.823 0.234 0.000 0.986 141 V HN 1.015 nan 8.190 nan 0.000 0.467 142 T N 3.213 118.021 114.554 0.424 0.000 2.855 142 T HA 0.057 4.407 4.350 0.000 0.000 0.322 142 T C 1.140 175.982 174.700 0.237 0.000 1.088 142 T CA 0.461 62.792 62.100 0.385 0.000 1.104 142 T CB 0.451 69.460 68.868 0.235 0.000 0.996 142 T HN 0.857 nan 8.240 nan 0.000 0.549 143 K N 0.865 121.390 120.400 0.208 0.000 2.057 143 K HA -0.143 4.177 4.320 0.000 0.000 0.207 143 K C 2.118 178.765 176.600 0.078 0.000 1.049 143 K CA 1.521 57.880 56.287 0.120 0.000 0.931 143 K CB -0.203 32.359 32.500 0.103 0.000 0.714 143 K HN 0.735 nan 8.250 nan 0.000 0.440 144 K N 0.046 120.493 120.400 0.078 0.000 2.555 144 K HA -0.048 4.272 4.320 0.000 0.000 0.193 144 K C 0.595 177.227 176.600 0.053 0.000 1.032 144 K CA 1.017 57.336 56.287 0.052 0.000 1.004 144 K CB 0.080 32.605 32.500 0.042 0.000 0.804 144 K HN 0.272 nan 8.250 nan 0.000 0.496 145 N N -0.741 118.002 118.700 0.072 0.000 2.211 145 N HA 0.006 4.746 4.740 0.000 0.000 0.216 145 N C 0.855 176.400 175.510 0.058 0.000 1.240 145 N CA 0.071 53.161 53.050 0.066 0.000 0.895 145 N CB 0.305 38.844 38.487 0.087 0.000 1.102 145 N HN 0.112 nan 8.380 nan 0.000 0.498 146 M N 0.099 119.732 119.600 0.056 0.000 2.706 146 M HA 0.068 4.548 4.480 0.000 0.000 0.253 146 M C 1.542 177.846 176.300 0.007 0.000 1.063 146 M CA 1.241 56.554 55.300 0.023 0.000 1.067 146 M CB -0.277 32.316 32.600 -0.012 0.000 1.423 146 M HN 0.141 nan 8.290 nan 0.000 0.530 147 M N 1.256 120.865 119.600 0.015 0.000 2.119 147 M HA 0.407 4.887 4.480 0.000 0.000 0.230 147 M C 2.155 178.461 176.300 0.011 0.000 1.199 147 M CA 2.173 57.478 55.300 0.007 0.000 1.142 147 M CB -1.424 31.182 32.600 0.010 0.000 1.151 147 M HN 0.240 nan 8.290 nan 0.000 0.439 148 G N -0.522 108.288 108.800 0.016 0.000 2.581 148 G HA2 -0.237 3.723 3.960 0.000 0.000 0.223 148 G HA3 -0.237 3.723 3.960 0.000 0.000 0.223 148 G C 1.213 176.124 174.900 0.019 0.000 1.094 148 G CA 1.745 46.855 45.100 0.016 0.000 0.736 148 G HN 0.592 nan 8.290 nan 0.000 0.588 149 T N 0.607 115.175 114.554 0.024 0.000 2.612 149 T HA -0.091 4.259 4.350 0.000 0.000 0.251 149 T C 2.241 176.952 174.700 0.019 0.000 1.090 149 T CA 1.380 63.497 62.100 0.028 0.000 1.198 149 T CB -0.326 68.567 68.868 0.042 0.000 0.878 149 T HN 0.151 nan 8.240 nan 0.000 0.401 150 M N 1.190 120.798 119.600 0.013 0.000 2.153 150 M HA -0.115 4.365 4.480 0.000 0.000 0.253 150 M C 1.972 178.272 176.300 0.001 0.000 1.081 150 M CA 1.295 56.597 55.300 0.003 0.000 1.076 150 M CB -0.888 31.701 32.600 -0.017 0.000 1.350 150 M HN 0.390 nan 8.290 nan 0.000 0.401 151 I N -0.943 119.628 120.570 0.001 0.000 2.142 151 I HA -0.363 3.807 4.170 0.000 0.000 0.240 151 I C 2.354 178.474 176.117 0.004 0.000 1.078 151 I CA 1.939 63.240 61.300 0.001 0.000 1.343 151 I CB -0.414 37.586 38.000 0.001 0.000 1.046 151 I HN 0.511 nan 8.210 nan 0.000 0.405 152 Q N 1.101 120.905 119.800 0.008 0.000 2.084 152 Q HA -0.315 4.025 4.340 0.000 0.000 0.202 152 Q C 2.267 178.272 176.000 0.008 0.000 0.978 152 Q CA 2.115 57.923 55.803 0.009 0.000 0.844 152 Q CB -0.187 28.558 28.738 0.012 0.000 0.898 152 Q HN 0.487 nan 8.270 nan 0.000 0.426 153 K N -0.321 120.085 120.400 0.010 0.000 2.209 153 K HA -0.123 4.197 4.320 0.000 0.000 0.204 153 K C 1.927 178.531 176.600 0.007 0.000 1.048 153 K CA 0.667 56.960 56.287 0.011 0.000 0.940 153 K CB 0.094 32.604 32.500 0.017 0.000 0.729 153 K HN 0.227 nan 8.250 nan 0.000 0.451 154 L N 1.233 122.459 121.223 0.005 0.000 2.095 154 L HA -0.090 4.250 4.340 0.000 0.000 0.204 154 L C 2.271 179.143 176.870 0.002 0.000 1.080 154 L CA 1.525 56.366 54.840 0.002 0.000 0.759 154 L CB -1.075 40.984 42.059 -0.000 0.000 0.914 154 L HN 0.344 nan 8.230 nan 0.000 0.439 155 Q N -0.509 119.292 119.800 0.003 0.000 2.112 155 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 155 Q C 2.251 178.252 176.000 0.002 0.000 0.987 155 Q CA 1.673 57.477 55.803 0.002 0.000 0.858 155 Q CB -0.129 28.611 28.738 0.003 0.000 0.905 155 Q HN 0.482 nan 8.270 nan 0.000 0.420 156 R N 0.622 121.123 120.500 0.002 0.000 2.066 156 R HA -0.184 4.156 4.340 0.000 0.000 0.232 156 R C 2.311 178.611 176.300 -0.001 0.000 1.131 156 R CA 1.563 57.663 56.100 -0.000 0.000 0.955 156 R CB -0.337 29.962 30.300 -0.001 0.000 0.851 156 R HN 0.355 nan 8.270 nan 0.000 0.432 157 Q N 0.633 120.433 119.800 0.000 0.000 2.515 157 Q HA -0.147 4.193 4.340 0.000 0.000 0.215 157 Q C 1.486 177.487 176.000 0.001 0.000 0.983 157 Q CA 1.365 57.169 55.803 0.001 0.000 0.905 157 Q CB 0.014 28.755 28.738 0.004 0.000 0.961 157 Q HN 0.067 nan 8.270 nan 0.000 0.503 158 R N -0.302 120.199 120.500 0.001 0.000 1.972 158 R HA 0.240 4.580 4.340 0.000 0.000 0.125 158 R C 1.680 177.980 176.300 0.001 0.000 1.931 158 R CA 0.244 56.344 56.100 0.002 0.000 1.656 158 R CB -1.068 29.233 30.300 0.002 0.000 1.368 158 R HN 0.185 nan 8.270 nan 0.000 0.479 159 L N 1.554 122.778 121.223 0.001 0.000 2.082 159 L HA -0.295 4.045 4.340 0.000 0.000 0.223 159 L C 1.943 178.813 176.870 -0.000 0.000 1.086 159 L CA 2.282 57.123 54.840 0.001 0.000 0.793 159 L CB -0.681 41.379 42.059 0.001 0.000 0.896 159 L HN 0.379 nan 8.230 nan 0.000 0.441 160 R N 0.434 120.934 120.500 -0.001 0.000 2.088 160 R HA -0.045 4.295 4.340 0.000 0.000 0.232 160 R C 1.368 177.666 176.300 -0.004 0.000 1.136 160 R CA 1.416 57.514 56.100 -0.003 0.000 0.926 160 R CB -0.650 29.647 30.300 -0.004 0.000 0.837 160 R HN 0.489 nan 8.270 nan 0.000 0.429 161 S N -1.009 114.688 115.700 -0.004 0.000 2.661 161 S HA 0.593 5.063 4.470 0.000 0.000 0.265 161 S C 0.191 174.790 174.600 -0.002 0.000 1.225 161 S CA -0.150 58.047 58.200 -0.005 0.000 0.986 161 S CB 1.035 64.231 63.200 -0.007 0.000 1.008 161 S HN 0.736 nan 8.310 nan 0.000 0.565 162 R N 0.164 120.663 120.500 -0.001 0.000 3.749 162 R HA -0.157 4.183 4.340 0.000 0.000 0.527 162 R C -2.803 173.497 176.300 0.001 0.000 0.241 162 R CA 0.614 56.714 56.100 0.001 0.000 1.639 162 R CB -3.491 26.810 30.300 0.002 0.000 1.007 162 R HN 0.715 nan 8.270 nan 0.000 0.563 163 P HA 0.112 nan 4.420 nan 0.000 0.265 163 P C -0.017 177.283 177.300 0.001 0.000 1.193 163 P CA 0.515 63.616 63.100 0.001 0.000 0.765 163 P CB 0.452 32.154 31.700 0.002 0.000 0.823 164 Q N 1.771 121.572 119.800 0.001 0.000 2.677 164 Q HA 0.334 4.675 4.340 0.000 0.000 0.187 164 Q C 0.474 176.474 176.000 0.001 0.000 1.146 164 Q CA -0.309 55.494 55.803 0.001 0.000 1.224 164 Q CB -0.659 28.079 28.738 0.000 0.000 1.268 164 Q HN 0.631 nan 8.270 nan 0.000 0.674 165 G N 1.242 110.043 108.800 0.001 0.000 2.274 165 G HA2 -0.154 3.806 3.960 0.000 0.000 0.251 165 G HA3 -0.154 3.806 3.960 0.000 0.000 0.251 165 G C -0.245 174.656 174.900 0.001 0.000 0.836 165 G CA 0.085 45.186 45.100 0.001 0.000 1.246 165 G HN 0.635 nan 8.290 nan 0.000 0.355 166 L N 0.834 122.058 121.223 0.001 0.000 2.380 166 L HA 0.734 5.074 4.340 0.000 0.000 0.273 166 L C 0.517 177.388 176.870 0.001 0.000 1.138 166 L CA -0.392 54.448 54.840 0.001 0.000 0.832 166 L CB -0.333 41.727 42.059 0.001 0.000 1.124 166 L HN 0.222 nan 8.230 nan 0.000 0.454 167 T N 2.312 116.866 114.554 0.001 0.000 2.889 167 T HA 0.173 4.524 4.350 0.000 0.000 0.291 167 T C 1.293 175.993 174.700 0.001 0.000 0.995 167 T CA -0.339 61.761 62.100 0.001 0.000 1.092 167 T CB 0.986 69.855 68.868 0.001 0.000 0.954 167 T HN 0.671 nan 8.240 nan 0.000 0.506 168 E N 1.272 121.473 120.200 0.001 0.000 2.253 168 E HA -0.288 4.062 4.350 0.000 0.000 0.202 168 E C 2.202 178.802 176.600 0.000 0.000 1.014 168 E CA 1.162 57.562 56.400 0.001 0.000 0.823 168 E CB -0.157 29.543 29.700 0.001 0.000 0.736 168 E HN 0.725 nan 8.360 nan 0.000 0.478 169 A N 1.669 124.489 122.820 0.001 0.000 1.834 169 A HA -0.289 4.031 4.320 0.000 0.000 0.216 169 A C 2.004 179.588 177.584 0.000 0.000 1.203 169 A CA 1.931 53.968 52.037 0.000 0.000 0.621 169 A CB -0.635 18.366 19.000 0.001 0.000 0.841 169 A HN 0.145 nan 8.150 nan 0.000 0.446 170 E N -0.548 119.653 120.200 0.001 0.000 2.086 170 E HA -0.300 4.050 4.350 0.000 0.000 0.200 170 E C 2.068 178.668 176.600 0.000 0.000 1.012 170 E CA 1.707 58.107 56.400 0.000 0.000 0.812 170 E CB -0.399 29.301 29.700 0.001 0.000 0.743 170 E HN 0.696 nan 8.360 nan 0.000 0.453 171 Q N 1.062 120.862 119.800 0.000 0.000 2.142 171 Q HA -0.302 4.038 4.340 0.000 0.000 0.213 171 Q C 2.079 178.079 176.000 -0.000 0.000 1.004 171 Q CA 2.297 58.100 55.803 0.000 0.000 0.883 171 Q CB -0.265 28.473 28.738 0.001 0.000 0.939 171 Q HN 0.131 nan 8.270 nan 0.000 0.413 172 R N 0.187 120.686 120.500 -0.001 0.000 2.073 172 R HA -0.113 4.227 4.340 0.000 0.000 0.234 172 R C 2.089 178.388 176.300 -0.002 0.000 1.134 172 R CA 2.120 58.219 56.100 -0.001 0.000 0.952 172 R CB -0.264 30.035 30.300 -0.001 0.000 0.850 172 R HN 0.589 nan 8.270 nan 0.000 0.433 173 E N -0.075 120.124 120.200 -0.002 0.000 2.077 173 E HA -0.182 4.168 4.350 0.000 0.000 0.193 173 E C 2.047 178.645 176.600 -0.003 0.000 0.989 173 E CA 1.395 57.794 56.400 -0.003 0.000 0.800 173 E CB -0.234 29.465 29.700 -0.002 0.000 0.746 173 E HN 0.282 nan 8.360 nan 0.000 0.452 174 L N 1.212 122.433 121.223 -0.002 0.000 1.990 174 L HA -0.255 4.085 4.340 0.000 0.000 0.213 174 L C 2.403 179.270 176.870 -0.004 0.000 1.072 174 L CA 1.602 56.441 54.840 -0.003 0.000 0.755 174 L CB -0.643 41.415 42.059 -0.001 0.000 0.889 174 L HN 0.150 nan 8.230 nan 0.000 0.432 175 E N -0.653 119.545 120.200 -0.003 0.000 2.160 175 E HA -0.231 4.119 4.350 0.000 0.000 0.195 175 E C 2.293 178.889 176.600 -0.006 0.000 0.991 175 E CA 0.839 57.237 56.400 -0.004 0.000 0.810 175 E CB -0.022 29.677 29.700 -0.003 0.000 0.742 175 E HN 0.476 nan 8.360 nan 0.000 0.466 176 Q N 0.662 120.458 119.800 -0.006 0.000 1.922 176 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 176 Q C 2.188 178.181 176.000 -0.011 0.000 0.979 176 Q CA 1.330 57.129 55.803 -0.008 0.000 0.841 176 Q CB -0.551 28.183 28.738 -0.007 0.000 0.903 176 Q HN 0.156 nan 8.270 nan 0.000 0.431 177 E N 0.974 121.168 120.200 -0.010 0.000 2.253 177 E HA -0.212 4.138 4.350 0.000 0.000 0.202 177 E C 1.523 178.112 176.600 -0.018 0.000 1.014 177 E CA 1.514 57.906 56.400 -0.014 0.000 0.823 177 E CB -0.232 29.462 29.700 -0.011 0.000 0.736 177 E HN 0.330 nan 8.360 nan 0.000 0.478 178 A N 1.510 124.321 122.820 -0.016 0.000 1.819 178 A HA -0.225 4.095 4.320 0.000 0.000 0.215 178 A C 2.099 179.669 177.584 -0.024 0.000 1.226 178 A CA 2.361 54.386 52.037 -0.019 0.000 0.608 178 A CB -0.827 18.165 19.000 -0.013 0.000 0.877 178 A HN 0.428 nan 8.150 nan 0.000 0.452 179 K N -0.534 119.855 120.400 -0.018 0.000 2.152 179 K HA -0.119 4.201 4.320 0.000 0.000 0.206 179 K C 0.496 177.083 176.600 -0.022 0.000 1.048 179 K CA 1.477 57.752 56.287 -0.019 0.000 0.933 179 K CB -0.285 32.207 32.500 -0.013 0.000 0.721 179 K HN 0.294 nan 8.250 nan 0.000 0.447 180 E N 0.865 121.052 120.200 -0.020 0.000 2.335 180 E HA 0.007 4.357 4.350 0.000 0.000 0.191 180 E C 0.845 177.428 176.600 -0.028 0.000 1.150 180 E CA 0.246 56.633 56.400 -0.021 0.000 1.001 180 E CB 0.284 29.974 29.700 -0.017 0.000 1.127 180 E HN 0.323 nan 8.360 nan 0.000 0.462 181 L N -0.869 120.333 121.223 -0.036 0.000 3.712 181 L HA 0.070 4.410 4.340 0.000 0.000 0.357 181 L C 1.742 178.576 176.870 -0.061 0.000 1.071 181 L CA 0.385 55.196 54.840 -0.049 0.000 1.346 181 L CB -0.141 41.885 42.059 -0.055 0.000 1.923 181 L HN -0.010 nan 8.230 nan 0.000 0.621 182 K N 0.697 121.066 120.400 -0.052 0.000 2.107 182 K HA -0.217 4.103 4.320 0.000 0.000 0.211 182 K C 1.331 177.900 176.600 -0.052 0.000 1.049 182 K CA 1.514 57.768 56.287 -0.054 0.000 0.927 182 K CB 0.186 32.664 32.500 -0.036 0.000 0.714 182 K HN -0.111 nan 8.250 nan 0.000 0.452 183 K N 0.827 121.203 120.400 -0.040 0.000 2.520 183 K HA 0.046 4.366 4.320 0.000 0.000 0.205 183 K C -0.236 176.344 176.600 -0.034 0.000 1.035 183 K CA 0.177 56.444 56.287 -0.033 0.000 1.188 183 K CB 0.437 32.923 32.500 -0.024 0.000 0.894 183 K HN 0.120 nan 8.250 nan 0.000 0.497 184 V N 0.537 120.423 119.914 -0.047 0.000 3.187 184 V HA 0.330 4.450 4.120 0.000 0.000 0.402 184 V C -1.109 174.947 176.094 -0.063 0.000 1.457 184 V CA -0.276 61.997 62.300 -0.045 0.000 1.409 184 V CB 0.252 32.050 31.823 -0.043 0.000 1.218 184 V HN 0.213 nan 8.190 nan 0.000 0.595 185 M N 1.600 121.152 119.600 -0.080 0.000 1.988 185 M HA 0.398 4.878 4.480 0.000 0.000 0.243 185 M C -0.908 175.331 176.300 -0.102 0.000 0.897 185 M CA -0.325 54.895 55.300 -0.132 0.000 0.935 185 M CB 0.869 33.321 32.600 -0.246 0.000 1.956 185 M HN 0.311 nan 8.290 nan 0.000 0.389 186 D N 3.666 124.063 120.400 -0.005 0.000 2.518 186 D HA -0.074 4.566 4.640 0.000 0.000 0.270 186 D C 0.719 177.035 176.300 0.027 0.000 1.338 186 D CA 0.229 54.241 54.000 0.020 0.000 0.983 186 D CB 0.727 41.565 40.800 0.064 0.000 1.126 186 D HN 0.694 nan 8.370 nan 0.000 0.543 187 L N 3.555 124.766 121.223 -0.020 0.000 2.721 187 L HA -0.101 4.239 4.340 0.000 0.000 0.241 187 L C 1.461 178.369 176.870 0.063 0.000 1.168 187 L CA 1.052 55.869 54.840 -0.039 0.000 0.866 187 L CB -0.027 41.989 42.059 -0.072 0.000 0.996 187 L HN 0.246 nan 8.230 nan 0.000 0.451 188 S N -1.208 114.513 115.700 0.035 0.000 2.819 188 S HA 0.400 4.870 4.470 0.000 0.000 0.249 188 S C 0.141 174.645 174.600 -0.161 0.000 1.030 188 S CA -0.361 57.768 58.200 -0.117 0.000 1.052 188 S CB 0.563 63.679 63.200 -0.139 0.000 1.017 188 S HN 0.208 nan 8.310 nan 0.000 0.576 189 I N 2.269 122.874 120.570 0.059 0.000 2.586 189 I HA 0.509 4.679 4.170 0.000 0.000 0.288 189 I C -1.322 174.958 176.117 0.272 0.000 1.147 189 I CA -0.781 60.569 61.300 0.084 0.000 1.047 189 I CB 1.517 39.390 38.000 -0.210 0.000 1.244 189 I HN -0.002 nan 8.210 nan 0.000 0.429 190 V N 4.016 124.142 119.914 0.354 0.000 3.074 190 V HA 0.736 4.856 4.120 0.000 0.000 0.314 190 V C -0.823 175.401 176.094 0.216 0.000 1.117 190 V CA -0.818 61.658 62.300 0.295 0.000 1.014 190 V CB 2.163 34.072 31.823 0.144 0.000 1.057 190 V HN 0.772 nan 8.190 nan 0.000 0.438 191 R N 1.608 122.211 120.500 0.173 0.000 2.628 191 R HA 0.671 5.011 4.340 0.000 0.000 0.288 191 R C -1.774 174.543 176.300 0.027 0.000 0.980 191 R CA -0.854 55.321 56.100 0.125 0.000 0.891 191 R CB 1.931 32.329 30.300 0.163 0.000 1.188 191 R HN 0.553 nan 8.270 nan 0.000 0.450 192 L N 2.911 124.118 121.223 -0.026 0.000 2.397 192 L HA 0.333 4.673 4.340 0.000 0.000 0.271 192 L C 0.436 177.181 176.870 -0.208 0.000 1.148 192 L CA -0.180 54.517 54.840 -0.238 0.000 0.825 192 L CB 0.377 42.196 42.059 -0.400 0.000 1.117 192 L HN 0.578 nan 8.230 nan 0.000 0.456 193 R N 1.467 121.774 120.500 -0.322 0.000 2.363 193 R HA 0.444 4.784 4.340 0.000 0.000 0.297 193 R C -1.355 174.810 176.300 -0.225 0.000 1.208 193 R CA -0.285 55.727 56.100 -0.146 0.000 1.121 193 R CB -0.408 29.860 30.300 -0.053 0.000 1.124 193 R HN 0.207 nan 8.270 nan 0.000 0.561 194 F N 2.262 122.173 119.950 -0.064 0.000 2.512 194 F HA 0.152 4.679 4.527 0.000 0.000 0.350 194 F C 0.390 176.172 175.800 -0.029 0.000 1.212 194 F CA -0.078 57.887 58.000 -0.059 0.000 1.099 194 F CB 0.623 39.573 39.000 -0.085 0.000 1.238 194 F HN 0.551 nan 8.300 nan 0.000 0.600 195 S N 2.296 118.065 115.700 0.116 0.000 2.461 195 S HA 0.782 5.252 4.470 0.000 0.000 0.322 195 S C -0.024 174.562 174.600 -0.023 0.000 1.063 195 S CA -0.998 57.222 58.200 0.034 0.000 1.120 195 S CB 1.124 64.421 63.200 0.161 0.000 0.968 195 S HN 0.642 nan 8.310 nan 0.000 0.467 196 A N 3.128 125.825 122.820 -0.205 0.000 2.351 196 A HA 0.790 5.110 4.320 0.000 0.000 0.257 196 A C -0.620 176.638 177.584 -0.543 0.000 1.087 196 A CA -0.410 51.529 52.037 -0.163 0.000 0.798 196 A CB -0.018 18.932 19.000 -0.084 0.000 1.033 196 A HN 0.783 nan 8.150 nan 0.000 0.488 197 F N 0.298 120.281 119.950 0.055 0.000 2.588 197 F HA 0.492 5.019 4.527 0.000 0.000 0.314 197 F C -0.517 175.404 175.800 0.203 0.000 1.134 197 F CA -0.465 57.595 58.000 0.100 0.000 0.961 197 F CB 1.752 40.799 39.000 0.078 0.000 1.239 197 F HN 0.325 nan 8.300 nan 0.000 0.448 198 L N 2.116 123.591 121.223 0.419 0.000 2.376 198 L HA 0.631 4.971 4.340 0.000 0.000 0.267 198 L C -0.060 177.075 176.870 0.443 0.000 1.035 198 L CA -0.974 54.142 54.840 0.459 0.000 0.800 198 L CB 1.196 43.395 42.059 0.233 0.000 1.290 198 L HN 0.575 nan 8.230 nan 0.000 0.462 199 R N -0.517 120.038 120.500 0.092 0.000 2.202 199 R HA 0.337 4.678 4.340 0.000 0.000 0.334 199 R C -0.918 175.325 176.300 -0.096 0.000 1.036 199 R CA -0.468 55.470 56.100 -0.271 0.000 0.878 199 R CB 0.346 30.172 30.300 -0.790 0.000 1.067 199 R HN 0.487 nan 8.270 nan 0.000 0.457 200 D N 3.354 123.731 120.400 -0.038 0.000 2.558 200 D HA 0.048 4.688 4.640 0.000 0.000 0.221 200 D C -0.127 176.150 176.300 -0.039 0.000 1.143 200 D CA 0.561 54.554 54.000 -0.011 0.000 1.010 200 D CB 0.128 40.943 40.800 0.025 0.000 1.068 200 D HN 0.746 nan 8.370 nan 0.000 0.511 201 S N 3.476 119.141 115.700 -0.058 0.000 3.175 201 S HA -0.359 4.111 4.470 0.000 0.000 0.637 201 S C 0.488 175.048 174.600 -0.067 0.000 2.824 201 S CA 1.929 60.095 58.200 -0.057 0.000 3.014 201 S CB -0.821 62.360 63.200 -0.032 0.000 0.331 201 S HN 1.187 nan 8.310 nan 0.000 1.796 202 D N -1.388 118.981 120.400 -0.051 0.000 2.997 202 D HA -0.021 4.619 4.640 0.000 0.000 0.226 202 D C 0.918 177.178 176.300 -0.066 0.000 1.189 202 D CA 2.285 56.257 54.000 -0.046 0.000 0.834 202 D CB -2.213 38.567 40.800 -0.033 0.000 1.105 202 D HN 2.333 nan 8.370 nan 0.000 0.415 203 G N -0.523 108.217 108.800 -0.100 0.000 2.363 203 G HA2 0.129 4.089 3.960 0.000 0.000 0.286 203 G HA3 0.129 4.089 3.960 0.000 0.000 0.286 203 G C 0.049 174.853 174.900 -0.160 0.000 0.975 203 G CA 0.791 45.807 45.100 -0.140 0.000 1.309 203 G HN 1.849 nan 8.290 nan 0.000 0.491 204 S N -0.415 115.150 115.700 -0.226 0.000 2.590 204 S HA 0.621 5.091 4.470 0.000 0.000 0.286 204 S C -0.476 174.017 174.600 -0.178 0.000 1.147 204 S CA -1.094 57.008 58.200 -0.163 0.000 0.963 204 S CB 0.832 64.001 63.200 -0.052 0.000 1.124 204 S HN 0.799 nan 8.310 nan 0.000 0.458 205 F N 2.947 122.916 119.950 0.032 0.000 2.518 205 F HA 0.511 5.038 4.527 0.000 0.000 0.359 205 F C 1.831 177.656 175.800 0.042 0.000 1.118 205 F CA 1.030 59.063 58.000 0.056 0.000 1.287 205 F CB 1.413 40.449 39.000 0.060 0.000 1.132 205 F HN 1.039 nan 8.300 nan 0.000 0.587 206 S N 0.371 116.239 115.700 0.280 0.000 2.210 206 S HA 0.003 4.473 4.470 0.000 0.000 0.182 206 S C -0.486 174.284 174.600 0.283 0.000 0.786 206 S CA -0.654 57.661 58.200 0.193 0.000 1.744 206 S CB -0.702 62.559 63.200 0.101 0.000 1.206 206 S HN 0.364 nan 8.310 nan 0.000 0.528 207 L N 6.041 127.441 121.223 0.295 0.000 2.433 207 L HA 0.508 4.848 4.340 0.000 0.000 0.284 207 L C -2.041 175.000 176.870 0.286 0.000 1.120 207 L CA -1.746 53.238 54.840 0.239 0.000 0.879 207 L CB -0.013 42.141 42.059 0.159 0.000 1.232 207 L HN 0.056 nan 8.230 nan 0.000 0.454 208 P HA 0.016 nan 4.420 nan 0.000 0.281 208 P C -0.673 176.492 177.300 -0.225 0.000 1.274 208 P CA -0.204 62.861 63.100 -0.058 0.000 0.794 208 P CB 1.110 32.867 31.700 0.095 0.000 1.201 209 L N -1.855 119.148 121.223 -0.366 0.000 2.579 209 L HA 0.398 4.738 4.340 0.000 0.000 0.242 209 L C -0.670 176.110 176.870 -0.150 0.000 1.115 209 L CA -0.605 54.107 54.840 -0.213 0.000 1.066 209 L CB 0.917 42.827 42.059 -0.249 0.000 1.588 209 L HN 0.211 nan 8.230 nan 0.000 0.391 210 K N 3.132 123.476 120.400 -0.094 0.000 2.290 210 K HA 0.372 4.692 4.320 0.000 0.000 0.250 210 K C -2.348 174.223 176.600 -0.049 0.000 1.092 210 K CA -2.068 54.193 56.287 -0.043 0.000 1.006 210 K CB 0.085 32.592 32.500 0.012 0.000 1.549 210 K HN 0.119 nan 8.250 nan 0.000 0.436 211 P HA -0.032 nan 4.420 nan 0.000 0.264 211 P C -0.435 176.882 177.300 0.029 0.000 1.229 211 P CA -0.213 62.881 63.100 -0.011 0.000 0.780 211 P CB 1.097 32.794 31.700 -0.004 0.000 0.808 212 V N 5.558 125.506 119.914 0.057 0.000 2.834 212 V HA 0.411 4.531 4.120 0.000 0.000 0.313 212 V C -0.018 176.155 176.094 0.132 0.000 1.060 212 V CA -0.893 61.448 62.300 0.067 0.000 0.989 212 V CB 1.571 33.411 31.823 0.029 0.000 1.041 212 V HN 0.268 nan 8.190 nan 0.000 0.459 213 I N 3.799 124.437 120.570 0.113 0.000 2.562 213 I HA 0.461 4.631 4.170 0.000 0.000 0.301 213 I C 0.257 176.466 176.117 0.153 0.000 1.003 213 I CA 0.121 61.503 61.300 0.136 0.000 1.127 213 I CB 2.124 40.178 38.000 0.091 0.000 1.304 213 I HN 0.715 nan 8.210 nan 0.000 0.446 214 S N 4.697 120.516 115.700 0.199 0.000 2.537 214 S HA 0.401 4.871 4.470 0.000 0.000 0.275 214 S C -0.291 174.387 174.600 0.130 0.000 1.272 214 S CA -0.954 57.352 58.200 0.176 0.000 1.050 214 S CB 0.742 64.101 63.200 0.265 0.000 0.961 214 S HN 0.590 nan 8.310 nan 0.000 0.496 215 Q N 1.497 121.359 119.800 0.102 0.000 2.283 215 Q HA 0.186 4.526 4.340 0.000 0.000 0.301 215 Q C -2.456 173.613 176.000 0.116 0.000 1.063 215 Q CA -1.208 54.659 55.803 0.106 0.000 0.952 215 Q CB -1.114 27.669 28.738 0.075 0.000 1.166 215 Q HN 0.355 nan 8.270 nan 0.000 0.381 216 P HA -0.153 nan 4.420 nan 0.000 0.270 216 P C -0.711 176.655 177.300 0.110 0.000 1.181 216 P CA 0.790 63.990 63.100 0.166 0.000 0.767 216 P CB 0.240 32.036 31.700 0.159 0.000 0.799 217 I N -1.575 119.100 120.570 0.175 0.000 2.468 217 I HA 0.398 4.568 4.170 0.000 0.000 0.285 217 I C -0.512 175.780 176.117 0.292 0.000 1.039 217 I CA -0.811 60.587 61.300 0.164 0.000 1.074 217 I CB 1.625 39.763 38.000 0.230 0.000 1.228 217 I HN 0.337 nan 8.210 nan 0.000 0.436 218 H N 3.778 122.879 119.070 0.050 0.000 2.690 218 H HA 0.141 4.698 4.556 0.000 0.000 0.314 218 H C -0.450 174.797 175.328 -0.135 0.000 1.069 218 H CA -0.847 55.163 56.048 -0.065 0.000 1.436 218 H CB 1.392 31.119 29.762 -0.059 0.000 1.462 218 H HN 0.592 nan 8.280 nan 0.000 0.511 219 D N 2.493 122.680 120.400 -0.356 0.000 2.451 219 D HA -0.124 4.516 4.640 0.000 0.000 0.254 219 D C 1.165 177.333 176.300 -0.219 0.000 1.204 219 D CA 0.304 53.926 54.000 -0.630 0.000 0.896 219 D CB 0.797 40.944 40.800 -1.088 0.000 1.136 219 D HN 0.557 nan 8.370 nan 0.000 0.499 220 S N 3.433 119.073 115.700 -0.100 0.000 2.559 220 S HA -0.131 4.339 4.470 0.000 0.000 0.250 220 S C 1.295 175.860 174.600 -0.058 0.000 0.977 220 S CA 0.964 59.142 58.200 -0.037 0.000 0.958 220 S CB -0.058 63.139 63.200 -0.005 0.000 0.751 220 S HN 0.384 nan 8.310 nan 0.000 0.534 221 K N 0.355 120.693 120.400 -0.104 0.000 2.424 221 K HA 0.244 4.564 4.320 0.000 0.000 0.200 221 K C 0.658 177.223 176.600 -0.059 0.000 1.279 221 K CA 0.156 56.401 56.287 -0.070 0.000 0.918 221 K CB -0.491 31.962 32.500 -0.077 0.000 1.287 221 K HN 0.252 nan 8.250 nan 0.000 0.502 222 S N 3.248 118.888 115.700 -0.100 0.000 3.074 222 S HA -0.041 4.429 4.470 0.000 0.000 0.359 222 S C -1.782 172.790 174.600 -0.046 0.000 1.207 222 S CA -0.752 57.404 58.200 -0.072 0.000 1.061 222 S CB 0.392 63.522 63.200 -0.116 0.000 0.769 222 S HN -0.078 nan 8.310 nan 0.000 0.512 223 P HA -0.136 nan 4.420 nan 0.000 0.222 223 P C 0.724 178.010 177.300 -0.024 0.000 1.157 223 P CA 1.734 64.823 63.100 -0.017 0.000 0.905 223 P CB -0.064 31.624 31.700 -0.020 0.000 0.792 224 G N -2.445 106.329 108.800 -0.043 0.000 4.403 224 G HA2 0.470 4.431 3.960 0.000 0.000 0.297 224 G HA3 0.470 4.431 3.960 0.000 0.000 0.297 224 G C 0.395 175.241 174.900 -0.090 0.000 1.325 224 G CA 0.478 45.545 45.100 -0.055 0.000 1.378 224 G HN 0.338 nan 8.290 nan 0.000 0.595 225 A N 0.302 123.087 122.820 -0.058 0.000 2.249 225 A HA 0.376 4.696 4.320 0.000 0.000 0.157 225 A C 1.551 179.183 177.584 0.080 0.000 1.879 225 A CA 0.850 52.857 52.037 -0.051 0.000 1.424 225 A CB -0.550 18.383 19.000 -0.112 0.000 1.616 225 A HN 1.007 nan 8.150 nan 0.000 0.377 226 S N 1.127 116.850 115.700 0.038 0.000 2.680 226 S HA 0.129 4.599 4.470 0.000 0.000 0.249 226 S C 0.201 174.844 174.600 0.071 0.000 1.358 226 S CA 0.319 58.549 58.200 0.049 0.000 0.963 226 S CB 0.013 63.230 63.200 0.028 0.000 0.984 226 S HN 0.509 nan 8.310 nan 0.000 0.584 227 N N 0.106 118.838 118.700 0.053 0.000 2.437 227 N HA 0.192 4.932 4.740 0.000 0.000 0.259 227 N C -1.239 174.297 175.510 0.042 0.000 0.983 227 N CA -0.533 52.547 53.050 0.051 0.000 0.937 227 N CB 0.444 38.955 38.487 0.040 0.000 1.122 227 N HN 0.513 nan 8.380 nan 0.000 0.499 228 L N 4.029 125.279 121.223 0.046 0.000 2.546 228 L HA -0.026 4.314 4.340 0.000 0.000 0.272 228 L C 0.988 177.876 176.870 0.031 0.000 1.327 228 L CA 0.390 55.253 54.840 0.038 0.000 1.199 228 L CB -1.115 40.967 42.059 0.038 0.000 1.401 228 L HN 0.523 nan 8.230 nan 0.000 0.440 229 K N 1.799 122.214 120.400 0.025 0.000 2.240 229 K HA 0.815 5.135 4.320 0.000 0.000 0.237 229 K C -0.495 176.114 176.600 0.015 0.000 1.027 229 K CA -0.538 55.760 56.287 0.018 0.000 0.937 229 K CB 1.367 33.875 32.500 0.012 0.000 1.171 229 K HN 0.175 nan 8.250 nan 0.000 0.479 230 I N 1.594 122.170 120.570 0.010 0.000 2.497 230 I HA 0.111 4.281 4.170 0.000 0.000 0.284 230 I C 0.569 176.692 176.117 0.010 0.000 1.060 230 I CA -0.714 60.593 61.300 0.013 0.000 1.071 230 I CB 1.969 39.975 38.000 0.010 0.000 1.216 230 I HN 0.944 nan 8.210 nan 0.000 0.442 231 S N 6.315 122.023 115.700 0.013 0.000 2.351 231 S HA -0.051 4.419 4.470 0.000 0.000 0.220 231 S C 0.704 175.312 174.600 0.013 0.000 1.035 231 S CA 1.563 59.768 58.200 0.009 0.000 1.031 231 S CB 0.170 63.376 63.200 0.009 0.000 0.928 231 S HN 0.812 nan 8.310 nan 0.000 0.433 232 R N -1.820 118.696 120.500 0.027 0.000 3.012 232 R HA 0.469 4.809 4.340 0.000 0.000 0.287 232 R C -1.768 174.564 176.300 0.054 0.000 0.990 232 R CA -0.831 55.286 56.100 0.029 0.000 0.839 232 R CB 0.439 30.753 30.300 0.023 0.000 1.317 232 R HN 0.276 nan 8.270 nan 0.000 0.518 233 M N 0.375 120.007 119.600 0.053 0.000 2.690 233 M HA 0.322 4.802 4.480 0.000 0.000 0.302 233 M C -0.239 176.098 176.300 0.063 0.000 1.234 233 M CA -0.862 54.487 55.300 0.082 0.000 0.853 233 M CB 1.896 34.549 32.600 0.088 0.000 1.748 233 M HN 0.811 nan 8.290 nan 0.000 0.469 234 D N 1.429 121.875 120.400 0.078 0.000 1.509 234 D HA -0.009 4.631 4.640 0.000 0.000 0.326 234 D C -0.052 176.239 176.300 -0.016 0.000 1.143 234 D CA 1.114 55.128 54.000 0.024 0.000 0.938 234 D CB 0.281 41.070 40.800 -0.017 0.000 1.641 234 D HN 0.437 nan 8.370 nan 0.000 0.550 235 K N -0.438 119.929 120.400 -0.055 0.000 2.416 235 K HA -0.000 4.320 4.320 0.000 0.000 0.283 235 K C 0.794 177.374 176.600 -0.034 0.000 1.037 235 K CA 0.285 56.542 56.287 -0.050 0.000 0.995 235 K CB 0.680 33.137 32.500 -0.073 0.000 0.938 235 K HN 0.235 nan 8.250 nan 0.000 0.475 236 T N 2.194 116.734 114.554 -0.022 0.000 2.851 236 T HA 0.065 4.415 4.350 0.000 0.000 0.262 236 T C 0.452 175.127 174.700 -0.041 0.000 1.043 236 T CA 0.760 62.842 62.100 -0.029 0.000 1.140 236 T CB 0.006 68.860 68.868 -0.022 0.000 0.872 236 T HN 0.639 nan 8.240 nan 0.000 0.446 237 A N 0.911 123.732 122.820 0.002 0.000 2.404 237 A HA 0.609 4.929 4.320 0.000 0.000 0.273 237 A C 1.247 178.846 177.584 0.025 0.000 1.144 237 A CA -0.028 52.036 52.037 0.046 0.000 0.806 237 A CB 0.159 19.291 19.000 0.220 0.000 1.080 237 A HN 0.558 nan 8.150 nan 0.000 0.509 238 G N 1.575 110.348 108.800 -0.044 0.000 2.830 238 G HA2 0.317 4.277 3.960 0.000 0.000 0.172 238 G HA3 0.317 4.277 3.960 0.000 0.000 0.172 238 G C 1.000 175.973 174.900 0.121 0.000 1.782 238 G CA 1.569 46.653 45.100 -0.027 0.000 0.900 238 G HN 1.599 nan 8.290 nan 0.000 0.389 239 S N -3.715 112.142 115.700 0.262 0.000 5.444 239 S HA 0.397 4.867 4.470 0.000 0.000 0.141 239 S C 0.657 175.447 174.600 0.316 0.000 1.258 239 S CA 1.161 59.513 58.200 0.254 0.000 1.126 239 S CB 0.813 64.102 63.200 0.149 0.000 2.053 239 S HN 1.637 nan 8.310 nan 0.000 0.692 240 V N 0.591 120.637 119.914 0.219 0.000 5.547 240 V HA 0.403 4.523 4.120 0.000 0.000 0.110 240 V C 1.565 177.640 176.094 -0.033 0.000 1.177 240 V CA 1.717 64.030 62.300 0.022 0.000 0.832 240 V CB -0.251 31.585 31.823 0.023 0.000 1.026 240 V HN 1.024 nan 8.190 nan 0.000 0.686 241 R N 0.828 121.343 120.500 0.025 0.000 0.882 241 R HA 0.617 4.957 4.340 0.000 0.000 0.048 241 R C 1.150 177.494 176.300 0.072 0.000 0.434 241 R CA 0.887 57.004 56.100 0.030 0.000 2.152 241 R CB -1.451 28.868 30.300 0.032 0.000 0.480 241 R HN 1.977 nan 8.270 nan 0.000 0.799 242 G N -1.904 106.939 108.800 0.072 0.000 3.598 242 G HA2 0.530 4.490 3.960 0.000 0.000 0.320 242 G HA3 0.530 4.490 3.960 0.000 0.000 0.320 242 G C -0.026 174.913 174.900 0.065 0.000 1.560 242 G CA 0.434 45.586 45.100 0.086 0.000 0.904 242 G HN 1.517 nan 8.290 nan 0.000 0.489 243 G N 0.804 109.636 108.800 0.053 0.000 3.716 243 G HA2 0.373 4.333 3.960 0.000 0.000 0.243 243 G HA3 0.373 4.333 3.960 0.000 0.000 0.243 243 G C -1.755 173.149 174.900 0.006 0.000 3.921 243 G CA -0.550 44.568 45.100 0.030 0.000 0.492 243 G HN 0.318 nan 8.290 nan 0.000 0.256 244 D N 0.702 121.081 120.400 -0.034 0.000 2.936 244 D HA 0.272 4.912 4.640 0.000 0.000 0.238 244 D C -0.443 175.767 176.300 -0.151 0.000 1.248 244 D CA -0.383 53.577 54.000 -0.066 0.000 0.903 244 D CB 2.704 43.479 40.800 -0.042 0.000 1.544 244 D HN 0.383 nan 8.370 nan 0.000 0.543 245 E N 1.778 121.909 120.200 -0.114 0.000 2.354 245 E HA 0.441 4.791 4.350 0.000 0.000 0.269 245 E C -1.337 175.165 176.600 -0.163 0.000 1.036 245 E CA -0.478 55.850 56.400 -0.120 0.000 0.876 245 E CB 1.332 31.020 29.700 -0.021 0.000 1.009 245 E HN 0.132 nan 8.360 nan 0.000 0.416 246 V N 5.922 125.753 119.914 -0.140 0.000 2.817 246 V HA 0.246 4.366 4.120 0.000 0.000 0.303 246 V C -1.782 174.442 176.094 0.217 0.000 1.151 246 V CA -0.556 61.698 62.300 -0.078 0.000 0.929 246 V CB 1.556 33.288 31.823 -0.151 0.000 1.030 246 V HN 0.740 nan 8.190 nan 0.000 0.427 247 Y N 6.586 126.904 120.300 0.029 0.000 2.452 247 Y HA 0.439 4.989 4.550 0.000 0.000 0.348 247 Y C 0.248 176.209 175.900 0.101 0.000 0.985 247 Y CA -0.609 57.531 58.100 0.067 0.000 1.214 247 Y CB 1.561 40.039 38.460 0.031 0.000 1.136 247 Y HN 0.530 nan 8.280 nan 0.000 0.523 248 L N 5.401 126.803 121.223 0.298 0.000 2.307 248 L HA 0.497 4.837 4.340 0.000 0.000 0.284 248 L C -1.560 175.399 176.870 0.147 0.000 1.023 248 L CA -0.974 53.997 54.840 0.219 0.000 0.810 248 L CB 0.849 43.057 42.059 0.249 0.000 1.231 248 L HN 0.500 nan 8.230 nan 0.000 0.423 249 L N 5.909 127.202 121.223 0.117 0.000 2.307 249 L HA 0.588 4.928 4.340 0.000 0.000 0.284 249 L C 0.118 177.032 176.870 0.074 0.000 1.023 249 L CA -0.096 54.802 54.840 0.096 0.000 0.810 249 L CB 1.247 43.356 42.059 0.083 0.000 1.231 249 L HN 0.888 nan 8.230 nan 0.000 0.423 250 C N -0.347 119.002 119.300 0.082 0.000 3.274 250 C HA 0.775 5.235 4.460 0.000 0.000 0.371 250 C C -0.577 174.453 174.990 0.067 0.000 2.432 250 C CA -0.750 58.306 59.018 0.063 0.000 1.291 250 C CB 1.513 29.289 27.740 0.059 0.000 2.851 250 C HN 0.750 nan 8.230 nan 0.000 0.456 251 D N 0.356 120.794 120.400 0.064 0.000 2.272 251 D HA 0.427 5.067 4.640 0.000 0.000 0.247 251 D C -0.892 175.528 176.300 0.200 0.000 0.990 251 D CA -0.345 53.690 54.000 0.057 0.000 0.931 251 D CB 1.217 42.023 40.800 0.009 0.000 1.195 251 D HN 0.750 nan 8.370 nan 0.000 0.477 252 K N 0.731 121.347 120.400 0.361 0.000 2.510 252 K HA 0.079 4.399 4.320 0.000 0.000 0.272 252 K C -1.096 175.592 176.600 0.146 0.000 1.025 252 K CA 0.428 56.955 56.287 0.401 0.000 1.134 252 K CB -0.006 32.754 32.500 0.434 0.000 0.827 252 K HN 0.211 nan 8.250 nan 0.000 0.485 253 V N 3.871 123.825 119.914 0.066 0.000 3.087 253 V HA 0.243 4.363 4.120 0.000 0.000 0.306 253 V C -1.314 174.765 176.094 -0.025 0.000 1.187 253 V CA -0.750 61.561 62.300 0.019 0.000 0.999 253 V CB 2.238 34.072 31.823 0.019 0.000 1.049 253 V HN 0.944 nan 8.190 nan 0.000 0.431 254 Q N 2.102 121.885 119.800 -0.029 0.000 2.312 254 Q HA 0.328 4.668 4.340 0.000 0.000 0.236 254 Q C 0.383 176.353 176.000 -0.049 0.000 0.965 254 Q CA -0.390 55.385 55.803 -0.046 0.000 0.894 254 Q CB 1.082 29.796 28.738 -0.040 0.000 1.225 254 Q HN 0.698 nan 8.270 nan 0.000 0.478 255 K N 0.585 120.950 120.400 -0.058 0.000 2.520 255 K HA -0.168 4.152 4.320 0.000 0.000 0.197 255 K C -0.450 176.117 176.600 -0.056 0.000 1.044 255 K CA 1.438 57.689 56.287 -0.059 0.000 0.938 255 K CB 0.183 32.644 32.500 -0.064 0.000 0.767 255 K HN 0.508 nan 8.250 nan 0.000 0.481 256 D N -1.803 118.567 120.400 -0.050 0.000 3.344 256 D HA 0.088 4.728 4.640 0.000 0.000 0.308 256 D C -0.385 175.891 176.300 -0.040 0.000 1.356 256 D CA -0.321 53.649 54.000 -0.049 0.000 0.998 256 D CB -0.261 40.508 40.800 -0.051 0.000 1.370 256 D HN -0.094 nan 8.370 nan 0.000 0.610 257 D N -0.574 119.804 120.400 -0.036 0.000 2.845 257 D HA -0.200 4.440 4.640 0.000 0.000 0.229 257 D C -0.415 175.871 176.300 -0.024 0.000 1.170 257 D CA 0.638 54.622 54.000 -0.027 0.000 0.717 257 D CB -0.868 39.918 40.800 -0.023 0.000 1.073 257 D HN 0.199 nan 8.370 nan 0.000 0.424 258 I N 0.221 120.769 120.570 -0.036 0.000 2.722 258 I HA 0.478 4.648 4.170 0.000 0.000 0.295 258 I C -1.655 174.425 176.117 -0.062 0.000 1.161 258 I CA -0.750 60.528 61.300 -0.037 0.000 1.032 258 I CB 1.720 39.699 38.000 -0.035 0.000 1.244 258 I HN 0.140 nan 8.210 nan 0.000 0.421 259 E N 5.892 126.055 120.200 -0.061 0.000 2.830 259 E HA 0.350 4.700 4.350 0.000 0.000 0.333 259 E C -1.820 174.763 176.600 -0.028 0.000 0.974 259 E CA -0.890 55.459 56.400 -0.084 0.000 0.819 259 E CB 0.698 30.286 29.700 -0.188 0.000 1.293 259 E HN 0.284 nan 8.360 nan 0.000 0.419 260 V N 2.603 122.444 119.914 -0.122 0.000 2.924 260 V HA 0.428 4.548 4.120 0.000 0.000 0.305 260 V C 0.477 176.591 176.094 0.035 0.000 1.073 260 V CA 0.093 62.294 62.300 -0.164 0.000 1.098 260 V CB 1.029 32.493 31.823 -0.597 0.000 1.000 260 V HN 0.745 nan 8.190 nan 0.000 0.484 261 R N 2.172 122.676 120.500 0.006 0.000 2.643 261 R HA 0.756 5.096 4.340 0.000 0.000 0.269 261 R C -1.600 174.644 176.300 -0.093 0.000 1.037 261 R CA -0.409 55.691 56.100 0.000 0.000 0.894 261 R CB 1.950 32.289 30.300 0.065 0.000 1.238 261 R HN 0.656 nan 8.270 nan 0.000 0.459 262 F N 2.684 122.573 119.950 -0.102 0.000 2.613 262 F HA 0.880 5.407 4.527 0.000 0.000 0.314 262 F C -1.272 174.546 175.800 0.031 0.000 1.075 262 F CA -0.666 57.265 58.000 -0.114 0.000 0.945 262 F CB 1.641 40.684 39.000 0.071 0.000 1.310 262 F HN 0.835 nan 8.300 nan 0.000 0.467 263 Y N -2.369 118.146 120.300 0.358 0.000 2.956 263 Y HA 0.658 5.208 4.550 0.000 0.000 0.377 263 Y C -0.510 175.606 175.900 0.360 0.000 1.403 263 Y CA -1.055 57.357 58.100 0.521 0.000 1.107 263 Y CB 0.491 39.138 38.460 0.311 0.000 2.822 263 Y HN 2.267 nan 8.280 nan 0.000 0.363 264 E N 0.217 120.811 120.200 0.655 0.000 2.351 264 E HA 0.294 4.644 4.350 0.000 0.000 0.253 264 E C -1.963 174.684 176.600 0.078 0.000 1.125 264 E CA -0.237 56.292 56.400 0.216 0.000 0.561 264 E CB -1.352 28.430 29.700 0.136 0.000 1.082 264 E HN 1.013 nan 8.360 nan 0.000 0.418 265 D N 0.364 120.766 120.400 0.005 0.000 2.479 265 D HA 0.276 4.916 4.640 0.000 0.000 0.218 265 D C -0.122 176.135 176.300 -0.072 0.000 1.131 265 D CA -0.601 53.380 54.000 -0.031 0.000 0.916 265 D CB 1.113 41.885 40.800 -0.047 0.000 1.022 265 D HN 0.239 nan 8.370 nan 0.000 0.515 266 D N 1.210 121.573 120.400 -0.062 0.000 2.355 266 D HA -0.061 4.579 4.640 0.000 0.000 0.218 266 D C 1.145 177.418 176.300 -0.046 0.000 1.004 266 D CA 0.403 54.368 54.000 -0.059 0.000 0.880 266 D CB 0.797 41.565 40.800 -0.054 0.000 0.911 266 D HN 0.687 nan 8.370 nan 0.000 0.528 267 E N 0.773 120.950 120.200 -0.038 0.000 4.138 267 E HA 0.027 4.377 4.350 0.000 0.000 0.369 267 E C 0.142 176.729 176.600 -0.021 0.000 0.995 267 E CA -0.502 55.883 56.400 -0.025 0.000 2.264 267 E CB -0.047 29.643 29.700 -0.016 0.000 1.876 267 E HN -0.215 nan 8.360 nan 0.000 0.697 268 N N -0.060 118.636 118.700 -0.006 0.000 2.714 268 N HA 0.242 4.982 4.740 0.000 0.000 0.298 268 N C -0.407 175.102 175.510 -0.002 0.000 1.298 268 N CA 0.835 53.880 53.050 -0.010 0.000 1.007 268 N CB -0.055 38.429 38.487 -0.005 0.000 1.318 268 N HN 0.752 nan 8.380 nan 0.000 0.516 269 G N 0.463 109.262 108.800 -0.001 0.000 2.566 269 G HA2 0.031 3.991 3.960 0.000 0.000 0.599 269 G HA3 0.031 3.991 3.960 0.000 0.000 0.599 269 G C -1.503 173.499 174.900 0.171 0.000 1.292 269 G CA -0.467 44.639 45.100 0.010 0.000 0.922 269 G HN 0.503 nan 8.290 nan 0.000 0.514 270 W N 0.308 121.553 121.300 -0.091 0.000 4.218 270 W HA 0.462 5.122 4.660 0.000 0.000 0.256 270 W C -0.548 175.964 176.519 -0.011 0.000 1.213 270 W CA 0.222 57.541 57.345 -0.043 0.000 1.286 270 W CB -0.520 28.939 29.460 -0.001 0.000 1.055 270 W HN 1.385 nan 8.180 nan 0.000 0.559 271 Q N 4.361 123.677 119.800 -0.806 0.000 2.892 271 Q HA 1.012 5.352 4.340 0.000 0.000 0.307 271 Q C -1.032 174.311 176.000 -1.095 0.000 1.039 271 Q CA -0.917 54.416 55.803 -0.784 0.000 0.792 271 Q CB 2.549 30.984 28.738 -0.505 0.000 1.504 271 Q HN 1.280 nan 8.270 nan 0.000 0.487 272 A N -0.118 122.195 122.820 -0.846 0.000 2.596 272 A HA 0.509 4.829 4.320 0.000 0.000 0.305 272 A C -1.780 175.501 177.584 -0.505 0.000 1.032 272 A CA -0.721 50.915 52.037 -0.668 0.000 0.776 272 A CB 0.258 18.965 19.000 -0.488 0.000 1.253 272 A HN 0.534 nan 8.150 nan 0.000 0.402 273 F N 0.985 120.890 119.950 -0.074 0.000 2.589 273 F HA 0.818 5.345 4.527 0.000 0.000 0.207 273 F C 1.905 177.752 175.800 0.079 0.000 1.028 273 F CA 0.832 58.811 58.000 -0.036 0.000 1.009 273 F CB 0.262 39.216 39.000 -0.077 0.000 2.173 273 F HN 0.867 nan 8.300 nan 0.000 0.637 274 G N -1.498 107.516 108.800 0.356 0.000 3.408 274 G HA2 0.239 4.199 3.960 0.000 0.000 0.214 274 G HA3 0.239 4.199 3.960 0.000 0.000 0.214 274 G C -1.467 173.666 174.900 0.388 0.000 1.557 274 G CA 0.537 45.950 45.100 0.522 0.000 0.801 274 G HN 0.547 nan 8.290 nan 0.000 0.883 275 D N -0.546 120.006 120.400 0.253 0.000 2.219 275 D HA 0.127 4.767 4.640 0.000 0.000 0.191 275 D C 0.406 176.872 176.300 0.278 0.000 1.272 275 D CA -0.701 53.453 54.000 0.257 0.000 0.873 275 D CB -0.508 40.474 40.800 0.303 0.000 1.730 275 D HN 0.291 nan 8.370 nan 0.000 0.519 276 F N 1.731 121.669 119.950 -0.019 0.000 2.804 276 F HA 0.286 4.813 4.527 0.000 0.000 0.303 276 F C 0.698 176.474 175.800 -0.041 0.000 1.154 276 F CA -0.758 57.197 58.000 -0.075 0.000 1.401 276 F CB 0.293 39.217 39.000 -0.128 0.000 1.106 276 F HN 0.239 nan 8.300 nan 0.000 0.568 277 S N 4.242 120.070 115.700 0.213 0.000 2.414 277 S HA 0.159 4.629 4.470 0.000 0.000 0.290 277 S C -0.717 173.877 174.600 -0.011 0.000 1.160 277 S CA -1.524 56.667 58.200 -0.015 0.000 1.069 277 S CB 0.593 63.833 63.200 0.066 0.000 1.012 277 S HN 0.111 nan 8.310 nan 0.000 0.510 278 P HA -0.211 nan 4.420 nan 0.000 0.215 278 P C 1.634 178.922 177.300 -0.021 0.000 1.163 278 P CA 1.729 64.800 63.100 -0.048 0.000 0.894 278 P CB -0.551 31.103 31.700 -0.078 0.000 0.791 279 T N -0.443 114.097 114.554 -0.023 0.000 2.812 279 T HA -0.223 4.127 4.350 0.000 0.000 0.261 279 T C 1.069 175.779 174.700 0.016 0.000 1.031 279 T CA 2.304 64.401 62.100 -0.005 0.000 1.158 279 T CB -0.932 67.935 68.868 -0.002 0.000 0.836 279 T HN 0.093 nan 8.240 nan 0.000 0.488 280 D N 0.231 120.648 120.400 0.029 0.000 2.340 280 D HA 0.141 4.781 4.640 0.000 0.000 0.220 280 D C 0.144 176.473 176.300 0.048 0.000 1.039 280 D CA 0.091 54.117 54.000 0.044 0.000 0.866 280 D CB 0.203 41.051 40.800 0.079 0.000 0.913 280 D HN 0.308 nan 8.370 nan 0.000 0.523 281 V N 1.968 121.901 119.914 0.032 0.000 2.322 281 V HA 0.005 4.125 4.120 0.000 0.000 0.258 281 V C 0.026 176.142 176.094 0.037 0.000 1.074 281 V CA -0.568 61.746 62.300 0.024 0.000 0.909 281 V CB -0.000 31.814 31.823 -0.015 0.000 1.090 281 V HN 0.086 nan 8.190 nan 0.000 0.486 282 H N 5.826 124.865 119.070 -0.052 0.000 3.157 282 H HA 0.282 4.838 4.556 0.000 0.000 0.260 282 H C 0.608 175.887 175.328 -0.081 0.000 1.232 282 H CA -0.378 55.632 56.048 -0.064 0.000 1.488 282 H CB -0.170 29.553 29.762 -0.066 0.000 1.548 282 H HN 0.554 nan 8.280 nan 0.000 0.487 283 K N 4.252 124.420 120.400 -0.387 0.000 3.451 283 K HA -0.319 4.001 4.320 0.000 0.000 0.273 283 K C 0.657 176.989 176.600 -0.448 0.000 0.944 283 K CA 1.084 57.116 56.287 -0.425 0.000 0.734 283 K CB -0.872 31.304 32.500 -0.540 0.000 1.437 283 K HN 0.896 nan 8.250 nan 0.000 0.454 284 Q N -2.966 116.636 119.800 -0.330 0.000 2.179 284 Q HA -0.326 4.014 4.340 0.000 0.000 0.170 284 Q C 0.415 176.303 176.000 -0.186 0.000 2.751 284 Q CA 2.715 58.306 55.803 -0.353 0.000 0.600 284 Q CB -1.524 26.830 28.738 -0.641 0.000 0.583 284 Q HN 0.813 nan 8.270 nan 0.000 0.584 285 Y N 0.533 120.813 120.300 -0.033 0.000 2.801 285 Y HA 0.569 5.119 4.550 0.000 0.000 0.340 285 Y C 0.819 176.736 175.900 0.027 0.000 1.088 285 Y CA -0.193 57.904 58.100 -0.005 0.000 1.444 285 Y CB 0.733 39.189 38.460 -0.007 0.000 1.251 285 Y HN 0.326 nan 8.280 nan 0.000 0.522 286 A N 0.693 123.601 122.820 0.146 0.000 2.581 286 A HA 0.712 5.032 4.320 0.000 0.000 0.294 286 A C -1.660 175.980 177.584 0.094 0.000 1.035 286 A CA -0.590 51.525 52.037 0.131 0.000 0.684 286 A CB 0.887 19.989 19.000 0.169 0.000 1.282 286 A HN 0.234 nan 8.150 nan 0.000 0.417 287 I N 0.912 121.534 120.570 0.087 0.000 2.692 287 I HA 0.568 4.738 4.170 0.000 0.000 0.293 287 I C -1.078 175.135 176.117 0.160 0.000 1.200 287 I CA -1.005 60.346 61.300 0.084 0.000 1.036 287 I CB 2.186 40.203 38.000 0.030 0.000 1.258 287 I HN 0.633 nan 8.210 nan 0.000 0.421 288 V N 7.321 127.343 119.914 0.181 0.000 2.540 288 V HA 0.762 4.882 4.120 0.000 0.000 0.302 288 V C -1.342 174.997 176.094 0.408 0.000 1.035 288 V CA -0.171 62.303 62.300 0.290 0.000 0.873 288 V CB 1.657 33.537 31.823 0.095 0.000 0.992 288 V HN 0.647 nan 8.190 nan 0.000 0.428 289 F N 4.549 124.571 119.950 0.120 0.000 2.869 289 F HA 0.807 5.334 4.527 0.000 0.000 0.325 289 F C -0.868 174.994 175.800 0.103 0.000 1.184 289 F CA -1.695 56.368 58.000 0.105 0.000 0.951 289 F CB 1.307 40.365 39.000 0.097 0.000 1.421 289 F HN 0.630 nan 8.300 nan 0.000 0.501 290 R N 0.360 120.814 120.500 -0.077 0.000 2.393 290 R HA 0.571 4.911 4.340 0.000 0.000 0.310 290 R C -0.734 175.461 176.300 -0.176 0.000 0.968 290 R CA -0.369 55.625 56.100 -0.177 0.000 0.867 290 R CB 1.210 31.514 30.300 0.006 0.000 1.124 290 R HN 0.870 nan 8.270 nan 0.000 0.450 291 T N 1.450 115.861 114.554 -0.239 0.000 2.908 291 T HA 0.159 4.509 4.350 0.000 0.000 0.301 291 T C -1.685 173.074 174.700 0.099 0.000 1.019 291 T CA -1.100 60.969 62.100 -0.051 0.000 1.152 291 T CB 0.496 69.355 68.868 -0.015 0.000 0.966 291 T HN 0.542 nan 8.240 nan 0.000 0.540 292 P HA 0.299 nan 4.420 nan 0.000 0.277 292 P C -2.672 174.727 177.300 0.166 0.000 1.240 292 P CA -2.257 60.929 63.100 0.144 0.000 0.798 292 P CB 0.230 31.997 31.700 0.112 0.000 0.979 293 P HA 0.067 nan 4.420 nan 0.000 0.273 293 P C 0.104 177.524 177.300 0.200 0.000 1.319 293 P CA 0.488 63.668 63.100 0.133 0.000 0.885 293 P CB -0.884 30.875 31.700 0.097 0.000 1.015 294 Y N 1.555 122.002 120.300 0.246 0.000 2.497 294 Y HA -0.014 4.536 4.550 0.000 0.000 0.334 294 Y C 1.184 177.270 175.900 0.310 0.000 1.199 294 Y CA -0.332 58.050 58.100 0.471 0.000 1.425 294 Y CB -0.461 38.176 38.460 0.296 0.000 1.291 294 Y HN 0.548 nan 8.280 nan 0.000 0.562 295 H N 3.211 122.487 119.070 0.343 0.000 2.832 295 H HA 0.260 4.816 4.556 0.000 0.000 0.297 295 H C 1.300 176.599 175.328 -0.049 0.000 1.103 295 H CA 0.503 56.635 56.048 0.140 0.000 1.201 295 H CB -0.872 29.029 29.762 0.233 0.000 1.291 295 H HN 0.799 nan 8.280 nan 0.000 0.614 296 K N 1.342 121.652 120.400 -0.151 0.000 2.408 296 K HA 0.041 4.362 4.320 0.000 0.000 0.231 296 K C 1.271 177.728 176.600 -0.239 0.000 1.261 296 K CA 0.271 56.410 56.287 -0.246 0.000 1.193 296 K CB -1.429 30.890 32.500 -0.303 0.000 1.431 296 K HN 0.585 nan 8.250 nan 0.000 0.243 297 M N -0.066 119.355 119.600 -0.297 0.000 2.106 297 M HA -0.137 4.343 4.480 0.000 0.000 0.259 297 M C 1.380 177.582 176.300 -0.164 0.000 1.068 297 M CA 1.413 56.561 55.300 -0.254 0.000 1.100 297 M CB -0.255 32.182 32.600 -0.272 0.000 1.351 297 M HN 0.349 nan 8.290 nan 0.000 0.404 298 K N 3.081 123.390 120.400 -0.152 0.000 2.054 298 K HA 0.013 4.333 4.320 0.000 0.000 0.242 298 K C 0.463 177.001 176.600 -0.103 0.000 1.157 298 K CA 0.056 56.277 56.287 -0.111 0.000 1.079 298 K CB -0.503 31.936 32.500 -0.103 0.000 1.331 298 K HN 0.281 nan 8.250 nan 0.000 0.317 299 I N 1.541 122.058 120.570 -0.088 0.000 3.518 299 I HA -0.030 4.140 4.170 0.000 0.000 0.305 299 I C 0.517 176.608 176.117 -0.043 0.000 1.204 299 I CA 0.087 61.344 61.300 -0.071 0.000 1.211 299 I CB -1.820 36.147 38.000 -0.056 0.000 1.018 299 I HN 0.542 nan 8.210 nan 0.000 0.500 300 E N 2.605 122.778 120.200 -0.045 0.000 4.347 300 E HA 0.130 4.481 4.350 0.000 0.000 0.570 300 E C 0.278 176.871 176.600 -0.011 0.000 0.612 300 E CA -0.690 55.694 56.400 -0.026 0.000 3.726 300 E CB -0.012 29.670 29.700 -0.031 0.000 2.281 300 E HN 0.328 nan 8.360 nan 0.000 0.382 301 R N 0.981 121.477 120.500 -0.007 0.000 2.944 301 R HA 0.111 4.451 4.340 0.000 0.000 0.279 301 R C -1.824 174.473 176.300 -0.005 0.000 1.048 301 R CA -0.932 55.171 56.100 0.005 0.000 1.196 301 R CB -0.616 29.684 30.300 0.001 0.000 1.134 301 R HN 0.519 nan 8.270 nan 0.000 0.525 302 P HA 0.004 nan 4.420 nan 0.000 0.271 302 P C -0.807 176.462 177.300 -0.052 0.000 1.226 302 P CA 0.166 63.222 63.100 -0.072 0.000 0.765 302 P CB 0.955 32.532 31.700 -0.206 0.000 0.835 303 V N 4.688 124.602 119.914 0.000 0.000 2.384 303 V HA 0.389 4.509 4.120 0.000 0.000 0.287 303 V C 0.044 176.196 176.094 0.097 0.000 1.020 303 V CA -0.290 62.033 62.300 0.038 0.000 0.850 303 V CB 1.481 33.320 31.823 0.028 0.000 0.987 303 V HN 0.756 nan 8.190 nan 0.000 0.436 304 T N 5.092 119.669 114.554 0.039 0.000 2.767 304 T HA 0.716 5.066 4.350 0.000 0.000 0.288 304 T C -0.270 174.489 174.700 0.098 0.000 0.963 304 T CA -0.201 61.909 62.100 0.018 0.000 1.019 304 T CB 1.221 70.077 68.868 -0.020 0.000 0.923 304 T HN 1.172 nan 8.240 nan 0.000 0.468 305 V N 0.813 120.791 119.914 0.107 0.000 3.158 305 V HA 0.821 4.941 4.120 0.000 0.000 0.315 305 V C -0.523 175.725 176.094 0.257 0.000 1.148 305 V CA -1.454 60.990 62.300 0.240 0.000 1.042 305 V CB 1.002 33.002 31.823 0.296 0.000 1.101 305 V HN 0.720 nan 8.190 nan 0.000 0.448 306 F N 1.191 121.161 119.950 0.033 0.000 2.380 306 F HA 0.814 5.341 4.527 0.000 0.000 0.325 306 F C 0.002 175.693 175.800 -0.181 0.000 1.136 306 F CA -0.690 57.268 58.000 -0.070 0.000 1.171 306 F CB 1.480 40.439 39.000 -0.068 0.000 1.230 306 F HN 0.543 nan 8.300 nan 0.000 0.554 307 L N 3.143 124.308 121.223 -0.098 0.000 2.493 307 L HA 0.469 4.809 4.340 0.000 0.000 0.265 307 L C -1.623 175.173 176.870 -0.124 0.000 0.954 307 L CA -0.310 54.457 54.840 -0.122 0.000 0.844 307 L CB 1.922 43.949 42.059 -0.053 0.000 1.302 307 L HN 0.748 nan 8.230 nan 0.000 0.405 308 Q N 3.946 123.674 119.800 -0.121 0.000 2.468 308 Q HA 0.388 4.729 4.340 0.000 0.000 0.263 308 Q C -1.596 174.386 176.000 -0.029 0.000 0.979 308 Q CA -1.025 54.743 55.803 -0.058 0.000 0.932 308 Q CB 1.936 30.660 28.738 -0.023 0.000 1.462 308 Q HN 0.544 nan 8.270 nan 0.000 0.403 309 L N 1.946 123.160 121.223 -0.015 0.000 2.483 309 L HA 0.364 4.704 4.340 0.000 0.000 0.275 309 L C -0.811 176.076 176.870 0.028 0.000 1.220 309 L CA 0.942 55.776 54.840 -0.010 0.000 0.833 309 L CB 0.331 42.382 42.059 -0.013 0.000 1.102 309 L HN 0.589 nan 8.230 nan 0.000 0.490 310 K N 3.677 124.099 120.400 0.037 0.000 2.512 310 K HA 0.451 4.771 4.320 0.000 0.000 0.263 310 K C -1.178 175.448 176.600 0.044 0.000 0.966 310 K CA -0.820 55.504 56.287 0.063 0.000 0.851 310 K CB 1.933 34.496 32.500 0.105 0.000 1.395 310 K HN 0.574 nan 8.250 nan 0.000 0.440 311 R N 1.174 121.703 120.500 0.048 0.000 2.604 311 R HA 0.249 4.590 4.340 0.000 0.000 0.287 311 R C 0.950 177.269 176.300 0.031 0.000 0.970 311 R CA -0.344 55.774 56.100 0.030 0.000 0.946 311 R CB 1.339 31.657 30.300 0.031 0.000 1.127 311 R HN 0.651 nan 8.270 nan 0.000 0.473 312 K N 1.831 122.237 120.400 0.011 0.000 1.969 312 K HA -0.108 4.212 4.320 0.000 0.000 0.220 312 K C 1.868 178.480 176.600 0.019 0.000 1.040 312 K CA 0.936 57.228 56.287 0.009 0.000 0.981 312 K CB -0.076 32.416 32.500 -0.014 0.000 0.746 312 K HN 0.389 nan 8.250 nan 0.000 0.444 313 R N 0.157 120.663 120.500 0.009 0.000 2.088 313 R HA -0.103 4.237 4.340 0.000 0.000 0.232 313 R C 2.344 178.658 176.300 0.023 0.000 1.136 313 R CA 2.058 58.166 56.100 0.012 0.000 0.926 313 R CB -1.282 29.019 30.300 0.001 0.000 0.837 313 R HN 0.573 nan 8.270 nan 0.000 0.429 314 G N -0.988 107.823 108.800 0.019 0.000 2.422 314 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 314 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 314 G C 0.785 175.720 174.900 0.058 0.000 1.146 314 G CA 1.102 46.223 45.100 0.035 0.000 0.769 314 G HN 0.662 nan 8.290 nan 0.000 0.547 315 G N 0.393 109.225 108.800 0.055 0.000 2.298 315 G HA2 -0.202 3.758 3.960 0.000 0.000 0.287 315 G HA3 -0.202 3.758 3.960 0.000 0.000 0.287 315 G C -0.044 174.901 174.900 0.077 0.000 1.075 315 G CA 0.392 45.532 45.100 0.067 0.000 0.960 315 G HN 0.486 nan 8.290 nan 0.000 0.502 316 D N -1.448 118.997 120.400 0.074 0.000 2.289 316 D HA 0.732 5.372 4.640 0.000 0.000 0.266 316 D C 0.973 177.320 176.300 0.079 0.000 1.243 316 D CA 0.421 54.468 54.000 0.078 0.000 1.019 316 D CB 0.964 41.809 40.800 0.074 0.000 1.126 316 D HN 0.874 nan 8.370 nan 0.000 0.541 317 V N -2.229 117.729 119.914 0.073 0.000 3.252 317 V HA 0.517 4.637 4.120 0.000 0.000 0.294 317 V C -1.233 174.898 176.094 0.060 0.000 1.661 317 V CA 0.160 62.506 62.300 0.078 0.000 1.030 317 V CB 1.363 33.249 31.823 0.104 0.000 1.131 317 V HN 0.848 nan 8.190 nan 0.000 0.480 318 S N 0.383 116.118 115.700 0.057 0.000 3.331 318 S HA 0.668 5.138 4.470 0.000 0.000 0.316 318 S C -0.772 173.855 174.600 0.044 0.000 1.104 318 S CA 0.029 58.253 58.200 0.039 0.000 0.977 318 S CB 1.364 64.576 63.200 0.019 0.000 1.370 318 S HN 1.205 nan 8.310 nan 0.000 0.731 319 D N 0.597 121.008 120.400 0.019 0.000 2.529 319 D HA 0.332 4.972 4.640 0.000 0.000 0.273 319 D C -0.239 176.039 176.300 -0.037 0.000 1.197 319 D CA -0.349 53.657 54.000 0.010 0.000 1.070 319 D CB 0.901 41.696 40.800 -0.009 0.000 1.134 319 D HN 0.660 nan 8.370 nan 0.000 0.590 320 S N -0.735 114.906 115.700 -0.099 0.000 2.494 320 S HA 0.237 4.707 4.470 0.000 0.000 0.312 320 S C -0.118 174.256 174.600 -0.377 0.000 1.121 320 S CA -0.792 57.189 58.200 -0.365 0.000 1.068 320 S CB -0.351 62.533 63.200 -0.527 0.000 1.141 320 S HN 0.315 nan 8.310 nan 0.000 0.527 321 K N 2.435 122.651 120.400 -0.308 0.000 2.183 321 K HA 0.252 4.572 4.320 0.000 0.000 0.274 321 K C -0.255 176.186 176.600 -0.265 0.000 1.009 321 K CA -0.670 55.487 56.287 -0.217 0.000 0.888 321 K CB 0.896 33.324 32.500 -0.119 0.000 1.078 321 K HN 0.489 nan 8.250 nan 0.000 0.459 322 Q N 1.973 121.644 119.800 -0.215 0.000 2.307 322 Q HA 0.233 4.573 4.340 0.000 0.000 0.259 322 Q C -1.408 174.511 176.000 -0.136 0.000 0.998 322 Q CA 0.257 55.949 55.803 -0.185 0.000 0.923 322 Q CB 0.278 28.929 28.738 -0.144 0.000 1.196 322 Q HN 0.583 nan 8.270 nan 0.000 0.416 323 F N 2.430 122.297 119.950 -0.139 0.000 2.366 323 F HA 0.527 5.054 4.527 0.000 0.000 0.366 323 F C 0.542 176.190 175.800 -0.254 0.000 1.096 323 F CA -0.566 57.326 58.000 -0.179 0.000 1.060 323 F CB 0.330 39.225 39.000 -0.175 0.000 1.282 323 F HN 0.609 nan 8.300 nan 0.000 0.450 324 T N -0.481 113.932 114.554 -0.236 0.000 2.849 324 T HA 0.621 4.971 4.350 0.000 0.000 0.284 324 T C -0.703 173.782 174.700 -0.358 0.000 1.004 324 T CA -0.006 61.940 62.100 -0.256 0.000 1.021 324 T CB 1.414 70.133 68.868 -0.247 0.000 1.013 324 T HN 0.606 nan 8.240 nan 0.000 0.527 325 Y N -0.553 119.603 120.300 -0.240 0.000 2.659 325 Y HA 0.696 5.247 4.550 0.000 0.000 0.333 325 Y C -0.842 174.836 175.900 -0.369 0.000 1.064 325 Y CA -1.381 56.612 58.100 -0.179 0.000 1.141 325 Y CB 1.922 40.337 38.460 -0.075 0.000 1.316 325 Y HN 0.735 nan 8.280 nan 0.000 0.509 326 Y N -0.110 120.332 120.300 0.237 0.000 2.571 326 Y HA 0.458 5.008 4.550 0.000 0.000 0.341 326 Y C -2.588 173.346 175.900 0.056 0.000 1.076 326 Y CA -2.879 55.285 58.100 0.106 0.000 1.029 326 Y CB 1.841 40.345 38.460 0.074 0.000 1.308 326 Y HN 0.264 nan 8.280 nan 0.000 0.461 327 P HA 0.166 nan 4.420 nan 0.000 0.280 327 P C -0.713 176.639 177.300 0.086 0.000 1.300 327 P CA -0.378 62.792 63.100 0.117 0.000 0.785 327 P CB 0.104 31.863 31.700 0.097 0.000 0.874 328 L N 3.765 125.021 121.223 0.056 0.000 2.536 328 L HA 0.271 4.611 4.340 0.000 0.000 0.294 328 L C 0.261 177.141 176.870 0.016 0.000 1.257 328 L CA 0.530 55.390 54.840 0.034 0.000 0.850 328 L CB -0.870 41.201 42.059 0.019 0.000 1.105 328 L HN 0.277 nan 8.230 nan 0.000 0.517 329 V N 0.000 119.917 119.914 0.005 0.000 2.409 329 V HA 0.000 4.120 4.120 0.000 0.000 0.244 329 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 329 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556