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 2a06_1_A DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFW 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.710 174.700 0.017 0.000 1.109 1 T CA 0.000 62.109 62.100 0.015 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 A N 2.911 125.743 122.820 0.020 0.000 2.263 2 A HA 1.007 5.327 4.320 -0.000 0.000 0.318 2 A C 0.842 178.448 177.584 0.037 0.000 1.111 2 A CA -0.409 51.641 52.037 0.021 0.000 0.901 2 A CB 0.650 19.657 19.000 0.012 0.000 1.280 2 A HN 1.494 nan 8.150 nan 0.000 0.503 3 T N -2.488 112.090 114.554 0.040 0.000 2.770 3 T HA 0.233 4.583 4.350 -0.000 0.000 0.281 3 T C 0.909 175.671 174.700 0.103 0.000 0.981 3 T CA 0.580 62.724 62.100 0.072 0.000 0.955 3 T CB 0.052 68.960 68.868 0.066 0.000 1.060 3 T HN 0.709 nan 8.240 nan 0.000 0.531 4 Y N 0.890 121.198 120.300 0.013 0.000 2.224 4 Y HA 0.032 4.582 4.550 -0.000 0.000 0.289 4 Y C 2.581 178.493 175.900 0.019 0.000 1.146 4 Y CA 1.473 59.583 58.100 0.017 0.000 1.182 4 Y CB -1.139 37.333 38.460 0.019 0.000 0.983 4 Y HN 0.740 nan 8.280 nan 0.000 0.524 5 A N 0.356 123.091 122.820 -0.142 0.000 1.877 5 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 5 A C 2.164 179.655 177.584 -0.156 0.000 1.186 5 A CA 1.858 53.761 52.037 -0.223 0.000 0.620 5 A CB -0.741 18.211 19.000 -0.080 0.000 0.822 5 A HN 0.652 nan 8.150 nan 0.000 0.443 6 Q N -0.749 119.006 119.800 -0.075 0.000 2.119 6 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 6 Q C 2.419 178.384 176.000 -0.058 0.000 0.972 6 Q CA 1.143 56.915 55.803 -0.053 0.000 0.847 6 Q CB -0.359 28.366 28.738 -0.021 0.000 0.903 6 Q HN 0.691 nan 8.270 nan 0.000 0.433 7 A N 1.114 123.900 122.820 -0.056 0.000 1.877 7 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 7 A C 2.069 179.611 177.584 -0.071 0.000 1.186 7 A CA 1.111 53.126 52.037 -0.038 0.000 0.620 7 A CB -0.767 18.238 19.000 0.008 0.000 0.822 7 A HN 0.299 nan 8.150 nan 0.000 0.443 8 L N -0.712 120.417 121.223 -0.157 0.000 2.081 8 L HA -0.261 4.078 4.340 -0.000 0.000 0.212 8 L C 2.816 179.633 176.870 -0.089 0.000 1.080 8 L CA 1.346 56.095 54.840 -0.152 0.000 0.754 8 L CB -0.586 41.310 42.059 -0.271 0.000 0.893 8 L HN 0.419 nan 8.230 nan 0.000 0.433 9 Q N -0.289 119.459 119.800 -0.087 0.000 2.172 9 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 9 Q C 2.338 178.312 176.000 -0.043 0.000 0.964 9 Q CA 1.602 57.368 55.803 -0.061 0.000 0.855 9 Q CB -0.234 28.470 28.738 -0.057 0.000 0.918 9 Q HN 0.622 nan 8.270 nan 0.000 0.444 10 S N -0.716 114.962 115.700 -0.036 0.000 2.607 10 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 10 S C 0.812 175.401 174.600 -0.019 0.000 0.969 10 S CA -0.345 57.841 58.200 -0.024 0.000 0.927 10 S CB -0.150 63.040 63.200 -0.017 0.000 0.772 10 S HN -0.050 nan 8.310 nan 0.000 0.533 11 V N 4.033 123.935 119.914 -0.020 0.000 2.470 11 V HA 0.247 4.367 4.120 -0.000 0.000 0.276 11 V C -2.061 174.022 176.094 -0.018 0.000 1.040 11 V CA -1.707 60.586 62.300 -0.012 0.000 1.008 11 V CB 0.031 31.852 31.823 -0.004 0.000 0.990 11 V HN 0.287 nan 8.190 nan 0.000 0.477 12 P HA 0.057 nan 4.420 nan 0.000 0.264 12 P C -0.059 177.221 177.300 -0.033 0.000 1.193 12 P CA 0.000 63.086 63.100 -0.023 0.000 0.763 12 P CB 0.419 32.108 31.700 -0.018 0.000 0.810 13 E N 2.071 122.245 120.200 -0.043 0.000 2.360 13 E HA 0.065 4.415 4.350 -0.000 0.000 0.269 13 E C -0.485 176.072 176.600 -0.072 0.000 1.022 13 E CA -0.250 56.116 56.400 -0.057 0.000 0.887 13 E CB 0.352 30.014 29.700 -0.064 0.000 0.990 13 E HN 0.343 nan 8.360 nan 0.000 0.426 14 T N 4.974 119.483 114.554 -0.075 0.000 2.888 14 T HA 0.029 4.379 4.350 -0.000 0.000 0.301 14 T C -0.332 174.278 174.700 -0.150 0.000 1.001 14 T CA -0.374 61.671 62.100 -0.092 0.000 1.147 14 T CB 0.693 69.516 68.868 -0.075 0.000 0.931 14 T HN 0.369 nan 8.240 nan 0.000 0.541 15 Q N 2.501 122.161 119.800 -0.232 0.000 2.256 15 Q HA 0.472 4.812 4.340 -0.000 0.000 0.254 15 Q C -0.652 175.065 176.000 -0.473 0.000 0.916 15 Q CA -0.389 55.133 55.803 -0.467 0.000 0.932 15 Q CB 1.742 29.988 28.738 -0.820 0.000 1.207 15 Q HN 0.408 nan 8.270 nan 0.000 0.426 16 V N 1.770 121.499 119.914 -0.309 0.000 2.483 16 V HA 0.535 4.655 4.120 -0.000 0.000 0.297 16 V C -0.239 175.868 176.094 0.023 0.000 1.027 16 V CA -0.503 61.744 62.300 -0.088 0.000 0.855 16 V CB 1.913 33.701 31.823 -0.059 0.000 0.995 16 V HN 0.704 nan 8.190 nan 0.000 0.424 17 S N 3.238 119.046 115.700 0.179 0.000 2.671 17 S HA 0.725 5.195 4.470 -0.000 0.000 0.299 17 S C -0.985 173.659 174.600 0.074 0.000 1.116 17 S CA -0.717 57.580 58.200 0.162 0.000 0.912 17 S CB 2.342 65.692 63.200 0.251 0.000 1.130 17 S HN 0.771 nan 8.310 nan 0.000 0.501 18 Q N 1.048 120.874 119.800 0.043 0.000 2.359 18 Q HA 0.548 4.888 4.340 -0.000 0.000 0.274 18 Q C -1.549 174.461 176.000 0.016 0.000 1.074 18 Q CA -0.570 55.245 55.803 0.020 0.000 0.810 18 Q CB 1.270 30.016 28.738 0.014 0.000 1.342 18 Q HN 0.602 nan 8.270 nan 0.000 0.427 19 L N 1.982 123.212 121.223 0.012 0.000 2.468 19 L HA 0.146 4.486 4.340 -0.000 0.000 0.254 19 L C 1.080 177.963 176.870 0.022 0.000 1.171 19 L CA -0.460 54.392 54.840 0.020 0.000 0.809 19 L CB 0.420 42.500 42.059 0.034 0.000 1.155 19 L HN 0.817 nan 8.230 nan 0.000 0.473 20 D N 0.748 121.162 120.400 0.023 0.000 2.149 20 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 20 D C 1.354 177.667 176.300 0.023 0.000 0.990 20 D CA 1.507 55.519 54.000 0.020 0.000 0.839 20 D CB -0.010 40.801 40.800 0.019 0.000 0.948 20 D HN 0.601 nan 8.370 nan 0.000 0.460 21 N N -0.430 118.289 118.700 0.031 0.000 2.515 21 N HA 0.037 4.777 4.740 -0.000 0.000 0.191 21 N C 1.299 176.826 175.510 0.028 0.000 1.182 21 N CA 1.077 54.147 53.050 0.032 0.000 0.879 21 N CB 0.097 38.613 38.487 0.047 0.000 0.984 21 N HN 0.170 nan 8.380 nan 0.000 0.453 22 G N -0.794 108.019 108.800 0.021 0.000 2.195 22 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 22 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 22 G C -0.240 174.664 174.900 0.007 0.000 0.984 22 G CA 0.140 45.248 45.100 0.014 0.000 0.633 22 G HN 0.521 nan 8.290 nan 0.000 0.525 23 L N 1.871 123.099 121.223 0.007 0.000 2.410 23 L HA 0.659 4.999 4.340 -0.000 0.000 0.273 23 L C 0.757 177.608 176.870 -0.032 0.000 1.144 23 L CA -0.250 54.578 54.840 -0.021 0.000 0.863 23 L CB 0.333 42.373 42.059 -0.032 0.000 1.140 23 L HN 0.259 nan 8.230 nan 0.000 0.463 24 R N 3.551 124.027 120.500 -0.040 0.000 2.404 24 R HA 0.635 4.975 4.340 -0.000 0.000 0.291 24 R C -1.233 175.042 176.300 -0.043 0.000 1.025 24 R CA -0.689 55.394 56.100 -0.027 0.000 0.991 24 R CB 1.501 31.788 30.300 -0.023 0.000 1.053 24 R HN 0.540 nan 8.270 nan 0.000 0.479 25 V N 2.303 122.215 119.914 -0.004 0.000 2.407 25 V HA 0.655 4.775 4.120 -0.000 0.000 0.291 25 V C -0.559 175.613 176.094 0.130 0.000 1.018 25 V CA -0.712 61.594 62.300 0.010 0.000 0.842 25 V CB 1.552 33.357 31.823 -0.031 0.000 0.996 25 V HN 0.921 nan 8.190 nan 0.000 0.426 26 A N 3.932 126.805 122.820 0.089 0.000 2.449 26 A HA 1.006 5.326 4.320 -0.000 0.000 0.302 26 A C -0.326 177.305 177.584 0.079 0.000 1.048 26 A CA -0.330 51.757 52.037 0.083 0.000 0.708 26 A CB 2.116 21.103 19.000 -0.022 0.000 1.274 26 A HN 1.189 nan 8.150 nan 0.000 0.410 27 S N 0.661 116.410 115.700 0.081 0.000 2.556 27 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 27 S C -1.148 173.454 174.600 0.003 0.000 1.135 27 S CA -0.638 57.603 58.200 0.069 0.000 0.858 27 S CB 1.815 65.121 63.200 0.176 0.000 1.114 27 S HN 0.875 nan 8.310 nan 0.000 0.468 28 E N 1.038 121.237 120.200 -0.002 0.000 2.220 28 E HA 0.264 4.614 4.350 -0.000 0.000 0.256 28 E C -0.976 175.626 176.600 0.003 0.000 0.881 28 E CA -0.373 56.018 56.400 -0.015 0.000 0.766 28 E CB 1.423 31.107 29.700 -0.026 0.000 1.187 28 E HN 0.695 nan 8.360 nan 0.000 0.419 29 Q N 2.882 122.686 119.800 0.007 0.000 2.288 29 Q HA 0.281 4.621 4.340 -0.000 0.000 0.254 29 Q C -0.723 175.282 176.000 0.008 0.000 0.932 29 Q CA -0.108 55.704 55.803 0.016 0.000 0.902 29 Q CB 1.091 29.841 28.738 0.021 0.000 1.203 29 Q HN 0.644 nan 8.270 nan 0.000 0.415 30 S N 1.304 117.011 115.700 0.011 0.000 2.851 30 S HA 0.424 4.894 4.470 -0.000 0.000 0.317 30 S C -0.049 174.557 174.600 0.011 0.000 1.144 30 S CA -0.601 57.603 58.200 0.008 0.000 0.862 30 S CB 1.624 64.826 63.200 0.005 0.000 1.259 30 S HN 0.505 nan 8.310 nan 0.000 0.564 31 S N 0.591 116.297 115.700 0.009 0.000 2.556 31 S HA 0.208 4.678 4.470 -0.000 0.000 0.216 31 S C 0.241 174.848 174.600 0.012 0.000 0.970 31 S CA -0.299 57.908 58.200 0.011 0.000 0.912 31 S CB -0.191 63.015 63.200 0.009 0.000 0.790 31 S HN 0.569 nan 8.310 nan 0.000 0.504 32 Q N 2.315 122.123 119.800 0.012 0.000 2.315 32 Q HA 0.027 4.367 4.340 -0.000 0.000 0.289 32 Q C -1.827 174.184 176.000 0.018 0.000 1.044 32 Q CA -0.658 55.154 55.803 0.014 0.000 0.920 32 Q CB 0.089 28.835 28.738 0.013 0.000 1.214 32 Q HN 0.195 nan 8.270 nan 0.000 0.392 33 P HA -0.040 nan 4.420 nan 0.000 0.249 33 P C 0.096 177.412 177.300 0.027 0.000 1.229 33 P CA 0.644 63.757 63.100 0.021 0.000 0.788 33 P CB 0.397 32.108 31.700 0.019 0.000 1.072 34 T N -1.655 112.915 114.554 0.028 0.000 2.940 34 T HA 0.642 4.992 4.350 -0.000 0.000 0.288 34 T C 0.026 174.749 174.700 0.040 0.000 1.045 34 T CA -0.653 61.469 62.100 0.037 0.000 1.018 34 T CB 1.658 70.549 68.868 0.037 0.000 1.151 34 T HN 0.290 nan 8.240 nan 0.000 0.529 35 C N -0.765 118.567 119.300 0.053 0.000 3.332 35 C HA 0.916 5.376 4.460 -0.000 0.000 0.329 35 C C -0.824 174.216 174.990 0.084 0.000 1.434 35 C CA -0.652 58.401 59.018 0.058 0.000 1.314 35 C CB 1.010 28.785 27.740 0.058 0.000 1.664 35 C HN 1.072 nan 8.230 nan 0.000 0.457 36 T N 0.924 115.533 114.554 0.093 0.000 2.921 36 T HA 0.700 5.050 4.350 -0.000 0.000 0.297 36 T C -1.173 173.622 174.700 0.158 0.000 1.013 36 T CA -0.374 61.812 62.100 0.144 0.000 0.990 36 T CB 1.514 70.455 68.868 0.121 0.000 1.023 36 T HN 1.462 nan 8.240 nan 0.000 0.447 37 V N 2.179 122.220 119.914 0.213 0.000 2.841 37 V HA 1.006 5.126 4.120 -0.000 0.000 0.310 37 V C -0.472 175.810 176.094 0.313 0.000 1.090 37 V CA 0.069 62.503 62.300 0.222 0.000 0.930 37 V CB 1.727 33.644 31.823 0.158 0.000 1.014 37 V HN 1.136 nan 8.190 nan 0.000 0.425 38 G N 3.668 112.704 108.800 0.394 0.000 2.600 38 G HA2 0.601 4.561 3.960 -0.000 0.000 0.293 38 G HA3 0.601 4.561 3.960 -0.000 0.000 0.293 38 G C -2.003 173.089 174.900 0.320 0.000 1.408 38 G CA -0.340 44.969 45.100 0.348 0.000 0.782 38 G HN 0.977 nan 8.290 nan 0.000 0.482 39 V N 0.729 120.687 119.914 0.073 0.000 2.448 39 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 39 V C -0.791 175.201 176.094 -0.169 0.000 1.025 39 V CA -0.619 61.727 62.300 0.077 0.000 0.859 39 V CB 1.673 33.550 31.823 0.089 0.000 0.988 39 V HN 0.634 nan 8.190 nan 0.000 0.431 40 W N 5.494 126.747 121.300 -0.079 0.000 2.478 40 W HA 0.685 5.345 4.660 -0.000 0.000 0.318 40 W C -0.711 175.729 176.519 -0.132 0.000 1.062 40 W CA -0.533 56.736 57.345 -0.125 0.000 1.210 40 W CB 1.921 31.294 29.460 -0.146 0.000 1.325 40 W HN 0.417 nan 8.180 nan 0.000 0.496 41 I N 2.594 123.130 120.570 -0.057 0.000 2.509 41 I HA 0.106 4.276 4.170 -0.000 0.000 0.293 41 I C 0.038 176.163 176.117 0.014 0.000 1.020 41 I CA -0.789 60.449 61.300 -0.104 0.000 1.088 41 I CB 1.904 39.698 38.000 -0.344 0.000 1.267 41 I HN 0.108 nan 8.210 nan 0.000 0.430 42 D N 6.082 126.490 120.400 0.014 0.000 2.600 42 D HA 0.417 5.057 4.640 -0.000 0.000 0.226 42 D C -0.300 175.861 176.300 -0.231 0.000 1.119 42 D CA 0.445 54.495 54.000 0.083 0.000 1.051 42 D CB 0.371 41.219 40.800 0.081 0.000 1.106 42 D HN 0.607 nan 8.370 nan 0.000 0.491 43 A N 0.452 123.206 122.820 -0.111 0.000 2.547 43 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 43 A C -0.029 177.638 177.584 0.138 0.000 1.056 43 A CA -0.346 51.545 52.037 -0.244 0.000 0.688 43 A CB 2.092 21.024 19.000 -0.113 0.000 1.282 43 A HN 0.339 nan 8.150 nan 0.000 0.400 44 G N -0.674 108.305 108.800 0.299 0.000 2.349 44 G HA2 0.550 4.510 3.960 -0.000 0.000 0.294 44 G HA3 0.550 4.510 3.960 -0.000 0.000 0.294 44 G C 0.615 175.662 174.900 0.245 0.000 1.380 44 G CA 0.523 45.784 45.100 0.268 0.000 0.811 44 G HN 1.735 nan 8.290 nan 0.000 0.519 45 S N -0.582 115.184 115.700 0.110 0.000 2.465 45 S HA -0.166 4.304 4.470 -0.000 0.000 0.241 45 S C 1.932 176.532 174.600 0.000 0.000 1.000 45 S CA 1.519 59.746 58.200 0.044 0.000 0.964 45 S CB -0.158 63.029 63.200 -0.022 0.000 0.763 45 S HN 0.684 nan 8.310 nan 0.000 0.512 46 R N -0.102 120.363 120.500 -0.058 0.000 2.189 46 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 46 R C 1.041 177.196 176.300 -0.242 0.000 1.092 46 R CA 1.058 57.028 56.100 -0.218 0.000 0.989 46 R CB -0.230 29.849 30.300 -0.368 0.000 0.876 46 R HN 0.583 nan 8.270 nan 0.000 0.457 47 Y N 0.359 120.650 120.300 -0.015 0.000 2.482 47 Y HA 0.172 4.722 4.550 -0.000 0.000 0.270 47 Y C 0.123 176.070 175.900 0.078 0.000 1.152 47 Y CA -0.039 58.074 58.100 0.021 0.000 1.292 47 Y CB 0.406 38.801 38.460 -0.109 0.000 1.070 47 Y HN 0.027 nan 8.280 nan 0.000 0.528 48 E N 0.354 120.664 120.200 0.184 0.000 2.319 48 E HA 0.304 4.654 4.350 -0.000 0.000 0.268 48 E C 0.028 176.685 176.600 0.094 0.000 1.050 48 E CA -0.377 56.118 56.400 0.159 0.000 0.878 48 E CB 1.090 30.847 29.700 0.095 0.000 1.066 48 E HN 0.097 nan 8.360 nan 0.000 0.406 49 S N 0.909 116.666 115.700 0.095 0.000 2.745 49 S HA 0.159 4.629 4.470 -0.000 0.000 0.292 49 S C 0.902 175.526 174.600 0.039 0.000 1.133 49 S CA -0.819 57.417 58.200 0.060 0.000 0.998 49 S CB 1.198 64.438 63.200 0.067 0.000 1.087 49 S HN 0.554 nan 8.310 nan 0.000 0.551 50 E N 0.747 120.962 120.200 0.025 0.000 2.160 50 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 50 E C 1.517 178.127 176.600 0.016 0.000 0.991 50 E CA 1.219 57.628 56.400 0.015 0.000 0.810 50 E CB -0.283 29.423 29.700 0.009 0.000 0.742 50 E HN 0.579 nan 8.360 nan 0.000 0.466 51 K N 1.068 121.481 120.400 0.023 0.000 2.103 51 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 51 K C 1.435 178.046 176.600 0.018 0.000 1.052 51 K CA 1.367 57.665 56.287 0.019 0.000 0.945 51 K CB 0.052 32.566 32.500 0.023 0.000 0.722 51 K HN 0.106 nan 8.250 nan 0.000 0.443 52 N N -0.270 118.449 118.700 0.031 0.000 2.234 52 N HA -0.056 4.684 4.740 -0.000 0.000 0.227 52 N C -0.834 174.675 175.510 -0.002 0.000 1.151 52 N CA -0.257 52.803 53.050 0.017 0.000 0.865 52 N CB -0.519 37.997 38.487 0.048 0.000 1.066 52 N HN 0.101 nan 8.380 nan 0.000 0.515 53 N N 0.447 119.152 118.700 0.008 0.000 2.447 53 N HA 0.227 4.967 4.740 -0.000 0.000 0.263 53 N C 0.709 176.217 175.510 -0.004 0.000 1.226 53 N CA 1.185 54.234 53.050 -0.002 0.000 0.906 53 N CB 0.111 38.598 38.487 -0.001 0.000 1.060 53 N HN 0.435 nan 8.380 nan 0.000 0.468 54 G N 2.018 110.810 108.800 -0.013 0.000 2.218 54 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 54 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 54 G C 0.860 175.794 174.900 0.056 0.000 0.994 54 G CA 0.415 45.542 45.100 0.045 0.000 0.637 54 G HN 0.840 nan 8.290 nan 0.000 0.505 55 A N 0.745 123.500 122.820 -0.108 0.000 1.865 55 A HA 0.251 4.571 4.320 -0.000 0.000 0.217 55 A C 2.891 180.229 177.584 -0.410 0.000 1.191 55 A CA 2.758 54.623 52.037 -0.286 0.000 0.623 55 A CB -1.263 17.431 19.000 -0.510 0.000 0.826 55 A HN 1.687 nan 8.150 nan 0.000 0.444 56 G N -1.990 106.443 108.800 -0.612 0.000 2.469 56 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 56 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 56 G C 1.576 176.520 174.900 0.074 0.000 1.150 56 G CA 1.399 46.337 45.100 -0.269 0.000 0.763 56 G HN 0.565 nan 8.290 nan 0.000 0.561 57 Y N 0.078 120.364 120.300 -0.024 0.000 2.242 57 Y HA 0.037 4.587 4.550 -0.000 0.000 0.291 57 Y C 2.309 178.265 175.900 0.094 0.000 1.137 57 Y CA 0.762 58.888 58.100 0.043 0.000 1.181 57 Y CB -0.337 38.129 38.460 0.011 0.000 0.989 57 Y HN 0.168 nan 8.280 nan 0.000 0.527 58 F N -0.657 119.284 119.950 -0.015 0.000 2.102 58 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 58 F C 2.357 178.108 175.800 -0.082 0.000 1.105 58 F CA 1.629 59.568 58.000 -0.101 0.000 1.239 58 F CB -0.820 38.120 39.000 -0.100 0.000 0.991 58 F HN -0.156 nan 8.300 nan 0.000 0.474 59 V N 0.149 120.176 119.914 0.188 0.000 2.332 59 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 59 V C 2.402 178.533 176.094 0.061 0.000 1.055 59 V CA 2.254 64.617 62.300 0.106 0.000 1.038 59 V CB -0.696 31.176 31.823 0.080 0.000 0.651 59 V HN 0.399 nan 8.190 nan 0.000 0.450 60 E N -0.792 119.433 120.200 0.042 0.000 2.160 60 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 60 E C 2.126 178.566 176.600 -0.268 0.000 0.991 60 E CA 1.378 57.732 56.400 -0.076 0.000 0.810 60 E CB -0.151 29.456 29.700 -0.156 0.000 0.742 60 E HN 0.724 nan 8.360 nan 0.000 0.466 61 H N -0.502 118.374 119.070 -0.324 0.000 2.495 61 H HA -0.017 4.539 4.556 -0.000 0.000 0.287 61 H C 1.968 177.185 175.328 -0.185 0.000 1.033 61 H CA 0.959 56.818 56.048 -0.314 0.000 1.307 61 H CB 0.391 29.905 29.762 -0.414 0.000 1.401 61 H HN 0.251 nan 8.280 nan 0.000 0.555 62 L N -0.557 120.663 121.223 -0.005 0.000 2.463 62 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 62 L C 2.738 179.565 176.870 -0.072 0.000 1.088 62 L CA 0.351 55.192 54.840 0.001 0.000 0.849 62 L CB -0.062 42.036 42.059 0.065 0.000 1.012 62 L HN 0.092 nan 8.230 nan 0.000 0.468 63 A N 0.542 123.250 122.820 -0.187 0.000 1.997 63 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 63 A C 1.543 179.079 177.584 -0.081 0.000 1.172 63 A CA 1.792 53.661 52.037 -0.279 0.000 0.645 63 A CB -0.495 18.171 19.000 -0.557 0.000 0.813 63 A HN 0.404 nan 8.150 nan 0.000 0.454 64 F N -1.203 118.710 119.950 -0.062 0.000 2.654 64 F HA 0.284 4.811 4.527 -0.000 0.000 0.303 64 F C 1.191 176.960 175.800 -0.052 0.000 1.099 64 F CA -0.507 57.453 58.000 -0.066 0.000 1.270 64 F CB 0.346 39.308 39.000 -0.062 0.000 1.024 64 F HN -0.002 nan 8.300 nan 0.000 0.548 65 K N 0.765 121.229 120.400 0.106 0.000 2.417 65 K HA 0.438 4.758 4.320 -0.000 0.000 0.196 65 K C 0.745 177.366 176.600 0.035 0.000 1.023 65 K CA 0.399 56.721 56.287 0.059 0.000 1.122 65 K CB 0.051 32.574 32.500 0.038 0.000 0.850 65 K HN 0.295 nan 8.250 nan 0.000 0.521 66 G N 0.956 109.776 108.800 0.033 0.000 2.521 66 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.589 66 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.589 66 G C -0.549 174.350 174.900 -0.002 0.000 1.501 66 G CA -0.524 44.582 45.100 0.010 0.000 0.887 66 G HN 0.067 nan 8.290 nan 0.000 0.654 67 T N -1.410 113.137 114.554 -0.012 0.000 2.910 67 T HA 0.665 5.015 4.350 -0.000 0.000 0.287 67 T C 1.184 175.870 174.700 -0.023 0.000 1.050 67 T CA -0.409 61.678 62.100 -0.022 0.000 1.011 67 T CB 1.978 70.827 68.868 -0.031 0.000 1.195 67 T HN 0.536 nan 8.240 nan 0.000 0.540 68 K N 0.319 120.703 120.400 -0.026 0.000 2.442 68 K HA 0.042 4.362 4.320 -0.000 0.000 0.198 68 K C 1.364 177.949 176.600 -0.024 0.000 1.042 68 K CA 0.802 57.074 56.287 -0.024 0.000 0.958 68 K CB -0.054 32.431 32.500 -0.025 0.000 0.766 68 K HN 0.427 nan 8.250 nan 0.000 0.474 69 N N 0.393 119.076 118.700 -0.028 0.000 2.348 69 N HA 0.035 4.775 4.740 -0.000 0.000 0.183 69 N C -0.063 175.431 175.510 -0.027 0.000 1.094 69 N CA 0.386 53.419 53.050 -0.028 0.000 0.885 69 N CB 0.710 39.177 38.487 -0.034 0.000 1.065 69 N HN 0.039 nan 8.380 nan 0.000 0.472 70 R N 1.292 121.775 120.500 -0.028 0.000 2.644 70 R HA 0.277 4.617 4.340 -0.000 0.000 0.271 70 R C -2.634 173.653 176.300 -0.020 0.000 1.687 70 R CA -1.234 54.850 56.100 -0.027 0.000 1.655 70 R CB 1.746 32.025 30.300 -0.035 0.000 1.285 70 R HN 0.067 nan 8.270 nan 0.000 0.643 71 P HA -0.051 nan 4.420 nan 0.000 0.268 71 P C 0.807 178.102 177.300 -0.009 0.000 1.208 71 P CA 0.878 63.971 63.100 -0.012 0.000 0.777 71 P CB 0.878 32.571 31.700 -0.012 0.000 0.875 72 G N 3.253 112.051 108.800 -0.004 0.000 2.627 72 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.312 72 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.312 72 G C 0.858 175.757 174.900 -0.001 0.000 1.299 72 G CA 0.824 45.924 45.100 -0.000 0.000 0.989 72 G HN 0.776 nan 8.290 nan 0.000 0.547 73 N N 1.619 120.317 118.700 -0.004 0.000 2.571 73 N HA 0.338 5.078 4.740 -0.000 0.000 0.189 73 N C 2.039 177.537 175.510 -0.020 0.000 1.154 73 N CA 2.111 55.156 53.050 -0.010 0.000 0.907 73 N CB -0.537 37.944 38.487 -0.011 0.000 0.977 73 N HN 1.203 nan 8.380 nan 0.000 0.449 74 A N 0.852 123.660 122.820 -0.020 0.000 1.908 74 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 74 A C 2.119 179.680 177.584 -0.038 0.000 1.181 74 A CA 1.369 53.389 52.037 -0.027 0.000 0.627 74 A CB -0.811 18.174 19.000 -0.024 0.000 0.818 74 A HN 0.360 nan 8.150 nan 0.000 0.445 75 L N 0.005 121.206 121.223 -0.037 0.000 2.017 75 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 75 L C 2.338 179.160 176.870 -0.079 0.000 1.073 75 L CA 2.780 57.587 54.840 -0.055 0.000 0.745 75 L CB -0.586 41.450 42.059 -0.038 0.000 0.894 75 L HN 0.612 nan 8.230 nan 0.000 0.432 76 E N -0.406 119.753 120.200 -0.068 0.000 2.058 76 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 76 E C 2.146 178.695 176.600 -0.085 0.000 0.997 76 E CA 1.579 57.928 56.400 -0.085 0.000 0.801 76 E CB -0.075 29.596 29.700 -0.049 0.000 0.746 76 E HN 0.539 nan 8.360 nan 0.000 0.450 77 K N 0.279 120.642 120.400 -0.062 0.000 2.097 77 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 77 K C 2.246 178.807 176.600 -0.064 0.000 1.049 77 K CA 1.378 57.631 56.287 -0.057 0.000 0.933 77 K CB -0.086 32.389 32.500 -0.042 0.000 0.717 77 K HN 0.213 nan 8.250 nan 0.000 0.442 78 E N 0.449 120.609 120.200 -0.066 0.000 2.072 78 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 78 E C 2.062 178.612 176.600 -0.083 0.000 0.985 78 E CA 1.061 57.421 56.400 -0.067 0.000 0.801 78 E CB 0.120 29.781 29.700 -0.065 0.000 0.750 78 E HN 0.041 nan 8.360 nan 0.000 0.452 79 V N 1.432 121.280 119.914 -0.110 0.000 2.261 79 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 79 V C 2.048 178.058 176.094 -0.139 0.000 1.047 79 V CA 1.973 64.192 62.300 -0.136 0.000 1.015 79 V CB -0.492 31.215 31.823 -0.194 0.000 0.642 79 V HN 0.257 nan 8.190 nan 0.000 0.446 80 E N 0.763 120.879 120.200 -0.139 0.000 2.058 80 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 80 E C 2.351 178.891 176.600 -0.100 0.000 0.997 80 E CA 1.754 58.071 56.400 -0.138 0.000 0.801 80 E CB -0.312 29.320 29.700 -0.113 0.000 0.746 80 E HN 0.735 nan 8.360 nan 0.000 0.450 81 S N 1.220 116.875 115.700 -0.075 0.000 2.442 81 S HA -0.165 4.305 4.470 -0.000 0.000 0.236 81 S C 2.027 176.599 174.600 -0.046 0.000 1.007 81 S CA 1.253 59.422 58.200 -0.053 0.000 0.965 81 S CB -0.424 62.751 63.200 -0.043 0.000 0.773 81 S HN 0.378 nan 8.310 nan 0.000 0.504 82 M N -0.780 118.788 119.600 -0.053 0.000 2.431 82 M HA 0.517 4.997 4.480 -0.000 0.000 0.237 82 M C 1.242 177.521 176.300 -0.036 0.000 1.130 82 M CA 0.437 55.715 55.300 -0.037 0.000 1.002 82 M CB -0.254 32.326 32.600 -0.033 0.000 1.524 82 M HN 0.309 nan 8.290 nan 0.000 0.482 83 G N 1.299 110.062 108.800 -0.061 0.000 2.179 83 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 83 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 83 G C 0.175 175.032 174.900 -0.070 0.000 1.010 83 G CA 0.269 45.331 45.100 -0.064 0.000 0.736 83 G HN 0.973 nan 8.290 nan 0.000 0.513 84 A N -0.268 122.490 122.820 -0.105 0.000 2.257 84 A HA 0.787 5.107 4.320 -0.000 0.000 0.289 84 A C 0.170 177.611 177.584 -0.237 0.000 1.095 84 A CA -0.414 51.588 52.037 -0.058 0.000 0.836 84 A CB 0.636 19.609 19.000 -0.045 0.000 1.111 84 A HN 0.530 nan 8.150 nan 0.000 0.497 85 H N -0.345 118.695 119.070 -0.049 0.000 2.589 85 H HA 0.473 5.029 4.556 -0.000 0.000 0.351 85 H C -1.672 173.569 175.328 -0.146 0.000 1.074 85 H CA -0.503 55.499 56.048 -0.076 0.000 1.203 85 H CB 1.783 31.533 29.762 -0.020 0.000 1.558 85 H HN 0.435 nan 8.280 nan 0.000 0.522 86 L N 3.694 124.802 121.223 -0.192 0.000 2.325 86 L HA 0.393 4.733 4.340 -0.000 0.000 0.281 86 L C -0.687 175.945 176.870 -0.397 0.000 1.004 86 L CA -0.290 54.297 54.840 -0.422 0.000 0.823 86 L CB 1.074 42.689 42.059 -0.740 0.000 1.236 86 L HN 0.603 nan 8.230 nan 0.000 0.415 87 N N 3.507 121.946 118.700 -0.435 0.000 2.697 87 N HA 0.946 5.686 4.740 -0.000 0.000 0.272 87 N C -1.744 173.639 175.510 -0.212 0.000 1.381 87 N CA 0.039 52.914 53.050 -0.291 0.000 0.797 87 N CB 2.394 40.601 38.487 -0.467 0.000 1.523 87 N HN 0.850 nan 8.380 nan 0.000 0.518 88 A N 0.075 122.856 122.820 -0.065 0.000 2.599 88 A HA 0.678 4.998 4.320 -0.000 0.000 0.290 88 A C -2.167 175.403 177.584 -0.023 0.000 1.101 88 A CA -0.510 51.428 52.037 -0.166 0.000 0.674 88 A CB 0.919 19.793 19.000 -0.211 0.000 1.277 88 A HN 0.894 nan 8.150 nan 0.000 0.419 89 Y N -1.867 118.335 120.300 -0.164 0.000 2.604 89 Y HA 0.808 5.358 4.550 -0.000 0.000 0.331 89 Y C -0.859 174.997 175.900 -0.073 0.000 1.158 89 Y CA -1.181 56.891 58.100 -0.047 0.000 1.056 89 Y CB 0.802 39.301 38.460 0.064 0.000 1.330 89 Y HN 0.665 nan 8.280 nan 0.000 0.457 90 S N 1.605 117.490 115.700 0.308 0.000 2.538 90 S HA 0.808 5.278 4.470 -0.000 0.000 0.288 90 S C -0.495 174.262 174.600 0.262 0.000 1.108 90 S CA -0.313 58.032 58.200 0.242 0.000 0.971 90 S CB 1.857 65.194 63.200 0.228 0.000 1.041 90 S HN 1.053 nan 8.310 nan 0.000 0.483 91 T N -0.416 114.288 114.554 0.250 0.000 2.724 91 T HA 0.499 4.849 4.350 -0.000 0.000 0.274 91 T C 0.740 175.513 174.700 0.122 0.000 0.984 91 T CA -0.989 61.218 62.100 0.179 0.000 1.024 91 T CB 0.938 69.953 68.868 0.244 0.000 1.320 91 T HN 0.393 nan 8.240 nan 0.000 0.555 92 R N 0.136 120.684 120.500 0.079 0.000 2.237 92 R HA 0.073 4.413 4.340 -0.000 0.000 0.219 92 R C 1.591 177.891 176.300 0.000 0.000 1.080 92 R CA 1.339 57.426 56.100 -0.021 0.000 0.995 92 R CB -0.016 30.163 30.300 -0.202 0.000 0.875 92 R HN 0.708 nan 8.270 nan 0.000 0.462 93 E N -1.744 118.472 120.200 0.027 0.000 2.500 93 E HA 0.106 4.456 4.350 -0.000 0.000 0.217 93 E C -0.391 176.130 176.600 -0.132 0.000 0.848 93 E CA 0.066 56.424 56.400 -0.069 0.000 1.217 93 E CB 0.813 30.375 29.700 -0.230 0.000 1.217 93 E HN 0.381 nan 8.360 nan 0.000 0.573 94 H N -0.828 118.420 119.070 0.296 0.000 2.865 94 H HA 0.487 5.043 4.556 -0.000 0.000 0.372 94 H C -0.858 174.556 175.328 0.143 0.000 1.173 94 H CA -0.780 55.402 56.048 0.223 0.000 1.147 94 H CB 2.278 32.215 29.762 0.292 0.000 1.805 94 H HN -0.194 nan 8.280 nan 0.000 0.553 95 T N 0.970 115.580 114.554 0.093 0.000 2.909 95 T HA 0.762 5.112 4.350 -0.000 0.000 0.299 95 T C -1.042 173.296 174.700 -0.604 0.000 1.073 95 T CA -0.764 61.214 62.100 -0.204 0.000 0.999 95 T CB 1.755 70.547 68.868 -0.126 0.000 1.098 95 T HN 0.755 nan 8.240 nan 0.000 0.477 96 A N 1.898 124.068 122.820 -1.083 0.000 2.549 96 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 96 A C -2.240 174.613 177.584 -1.218 0.000 1.061 96 A CA -0.771 50.429 52.037 -1.396 0.000 0.690 96 A CB 1.256 18.965 19.000 -2.152 0.000 1.287 96 A HN 0.747 nan 8.150 nan 0.000 0.402 97 Y N 0.654 120.642 120.300 -0.519 0.000 2.373 97 Y HA 0.629 5.179 4.550 -0.000 0.000 0.336 97 Y C -0.505 175.305 175.900 -0.150 0.000 0.979 97 Y CA -0.515 57.468 58.100 -0.194 0.000 1.080 97 Y CB 1.914 40.368 38.460 -0.011 0.000 1.190 97 Y HN 0.786 nan 8.280 nan 0.000 0.446 98 Y N 0.564 120.859 120.300 -0.007 0.000 2.581 98 Y HA 0.868 5.418 4.550 -0.000 0.000 0.337 98 Y C -1.901 174.033 175.900 0.056 0.000 1.108 98 Y CA -1.963 56.142 58.100 0.008 0.000 1.033 98 Y CB 1.314 39.774 38.460 0.001 0.000 1.318 98 Y HN 0.431 nan 8.280 nan 0.000 0.459 99 I N 2.695 123.418 120.570 0.254 0.000 2.509 99 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 99 I C -0.919 175.337 176.117 0.232 0.000 1.020 99 I CA -1.132 60.252 61.300 0.141 0.000 1.088 99 I CB 2.348 40.383 38.000 0.059 0.000 1.267 99 I HN 0.578 nan 8.210 nan 0.000 0.430 100 K N 4.734 125.258 120.400 0.206 0.000 2.235 100 K HA 0.849 5.169 4.320 -0.000 0.000 0.266 100 K C -0.838 175.850 176.600 0.147 0.000 0.980 100 K CA -0.395 56.005 56.287 0.189 0.000 0.849 100 K CB 2.201 34.811 32.500 0.184 0.000 1.098 100 K HN 0.738 nan 8.250 nan 0.000 0.445 101 A N 2.766 125.652 122.820 0.110 0.000 2.581 101 A HA 0.469 4.789 4.320 -0.000 0.000 0.290 101 A C -1.333 176.290 177.584 0.065 0.000 1.119 101 A CA -0.877 51.209 52.037 0.081 0.000 0.670 101 A CB 0.707 19.740 19.000 0.055 0.000 1.280 101 A HN 0.598 nan 8.150 nan 0.000 0.425 102 L N 1.287 122.540 121.223 0.050 0.000 2.456 102 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 102 L C 1.550 178.443 176.870 0.038 0.000 1.189 102 L CA -0.277 54.587 54.840 0.040 0.000 0.846 102 L CB 0.976 43.054 42.059 0.031 0.000 1.111 102 L HN 0.900 nan 8.230 nan 0.000 0.475 103 S N 1.589 117.310 115.700 0.036 0.000 2.387 103 S HA -0.222 4.248 4.470 -0.000 0.000 0.230 103 S C 1.702 176.322 174.600 0.033 0.000 1.035 103 S CA 1.921 60.143 58.200 0.036 0.000 1.014 103 S CB -0.202 63.017 63.200 0.032 0.000 0.836 103 S HN 0.728 nan 8.310 nan 0.000 0.466 104 K N 1.015 121.431 120.400 0.028 0.000 2.283 104 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 104 K C 0.437 177.052 176.600 0.024 0.000 1.048 104 K CA 1.410 57.712 56.287 0.024 0.000 0.948 104 K CB -0.135 32.376 32.500 0.020 0.000 0.742 104 K HN 0.148 nan 8.250 nan 0.000 0.458 105 D N 0.960 121.375 120.400 0.024 0.000 2.319 105 D HA -0.002 4.638 4.640 -0.000 0.000 0.230 105 D C 1.419 177.734 176.300 0.025 0.000 1.094 105 D CA 0.011 54.023 54.000 0.019 0.000 0.856 105 D CB 0.297 41.105 40.800 0.013 0.000 0.915 105 D HN 0.111 nan 8.370 nan 0.000 0.517 106 L N 1.661 122.906 121.223 0.036 0.000 2.021 106 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 106 L C -0.898 176.000 176.870 0.047 0.000 1.074 106 L CA 2.250 57.118 54.840 0.047 0.000 0.760 106 L CB -1.204 40.886 42.059 0.052 0.000 0.889 106 L HN -0.034 nan 8.230 nan 0.000 0.433 107 P HA -0.207 nan 4.420 nan 0.000 0.214 107 P C 1.468 178.770 177.300 0.003 0.000 1.163 107 P CA 1.540 64.676 63.100 0.060 0.000 0.889 107 P CB -0.053 31.687 31.700 0.067 0.000 0.790 108 K N 0.076 120.469 120.400 -0.011 0.000 2.097 108 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 108 K C 1.889 178.446 176.600 -0.070 0.000 1.049 108 K CA 1.695 57.952 56.287 -0.052 0.000 0.933 108 K CB -1.257 31.223 32.500 -0.034 0.000 0.717 108 K HN -0.046 nan 8.250 nan 0.000 0.442 109 A N -0.011 122.792 122.820 -0.027 0.000 1.902 109 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 109 A C 2.317 179.902 177.584 0.000 0.000 1.181 109 A CA 1.794 53.826 52.037 -0.008 0.000 0.623 109 A CB -0.758 18.261 19.000 0.032 0.000 0.818 109 A HN 0.111 nan 8.150 nan 0.000 0.443 110 V N 0.035 119.958 119.914 0.015 0.000 2.343 110 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 110 V C 2.513 178.528 176.094 -0.132 0.000 1.051 110 V CA 2.295 64.641 62.300 0.078 0.000 1.036 110 V CB -0.675 31.249 31.823 0.168 0.000 0.654 110 V HN 0.757 nan 8.190 nan 0.000 0.451 111 E N 0.159 120.099 120.200 -0.434 0.000 2.031 111 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 111 E C 2.262 178.656 176.600 -0.343 0.000 0.994 111 E CA 1.539 57.503 56.400 -0.728 0.000 0.800 111 E CB -0.155 29.171 29.700 -0.624 0.000 0.752 111 E HN 0.555 nan 8.360 nan 0.000 0.447 112 L N 0.662 121.765 121.223 -0.199 0.000 2.042 112 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 112 L C 2.670 179.486 176.870 -0.090 0.000 1.076 112 L CA 0.942 55.705 54.840 -0.128 0.000 0.749 112 L CB -0.453 41.544 42.059 -0.103 0.000 0.893 112 L HN 0.276 nan 8.230 nan 0.000 0.432 113 L N -0.483 120.722 121.223 -0.029 0.000 2.046 113 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 113 L C 2.911 179.806 176.870 0.040 0.000 1.077 113 L CA 1.159 56.048 54.840 0.082 0.000 0.747 113 L CB -0.689 41.517 42.059 0.246 0.000 0.896 113 L HN 0.245 nan 8.230 nan 0.000 0.432 114 A N -0.224 122.474 122.820 -0.202 0.000 1.902 114 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 114 A C 1.983 179.374 177.584 -0.321 0.000 1.181 114 A CA 2.160 53.769 52.037 -0.712 0.000 0.623 114 A CB -0.626 17.695 19.000 -1.131 0.000 0.818 114 A HN 0.420 nan 8.150 nan 0.000 0.443 115 D N -0.116 120.150 120.400 -0.222 0.000 2.097 115 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 115 D C 1.748 177.995 176.300 -0.088 0.000 0.989 115 D CA 1.376 55.295 54.000 -0.136 0.000 0.827 115 D CB -0.247 40.483 40.800 -0.116 0.000 0.966 115 D HN 0.474 nan 8.370 nan 0.000 0.456 116 I N -0.331 120.196 120.570 -0.072 0.000 2.179 116 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 116 I C 2.359 178.427 176.117 -0.082 0.000 1.088 116 I CA 0.620 61.882 61.300 -0.064 0.000 1.357 116 I CB -0.072 37.902 38.000 -0.043 0.000 1.051 116 I HN -0.061 nan 8.210 nan 0.000 0.409 117 V N 0.046 119.939 119.914 -0.035 0.000 2.970 117 V HA -0.209 3.911 4.120 -0.000 0.000 0.260 117 V C 1.929 178.081 176.094 0.098 0.000 1.100 117 V CA 1.602 63.946 62.300 0.073 0.000 1.122 117 V CB -0.477 31.458 31.823 0.186 0.000 0.721 117 V HN 0.518 nan 8.190 nan 0.000 0.483 118 Q N -1.172 118.634 119.800 0.011 0.000 2.422 118 Q HA 0.186 4.526 4.340 -0.000 0.000 0.255 118 Q C 0.707 176.695 176.000 -0.021 0.000 0.864 118 Q CA 0.162 55.968 55.803 0.004 0.000 0.968 118 Q CB 0.375 29.095 28.738 -0.029 0.000 1.130 118 Q HN 0.510 nan 8.270 nan 0.000 0.556 119 N N 0.257 118.933 118.700 -0.039 0.000 2.328 119 N HA 0.111 4.851 4.740 -0.000 0.000 0.247 119 N C -0.787 174.700 175.510 -0.039 0.000 1.165 119 N CA -0.052 52.974 53.050 -0.039 0.000 0.873 119 N CB 0.637 39.098 38.487 -0.043 0.000 1.125 119 N HN 0.095 nan 8.380 nan 0.000 0.513 120 C N 1.214 120.487 119.300 -0.045 0.000 2.590 120 C HA 0.054 4.514 4.460 -0.000 0.000 0.411 120 C C 2.178 177.145 174.990 -0.040 0.000 1.420 120 C CA 0.155 59.144 59.018 -0.048 0.000 1.643 120 C CB -0.769 26.928 27.740 -0.071 0.000 2.528 120 C HN 0.477 nan 8.230 nan 0.000 0.606 121 S N 4.424 120.106 115.700 -0.029 0.000 2.356 121 S HA -0.062 4.408 4.470 -0.000 0.000 0.223 121 S C 0.960 175.545 174.600 -0.025 0.000 1.032 121 S CA 1.078 59.263 58.200 -0.024 0.000 1.005 121 S CB -0.354 62.836 63.200 -0.015 0.000 0.867 121 S HN 0.891 nan 8.310 nan 0.000 0.449 122 L N 1.012 122.222 121.223 -0.021 0.000 3.677 122 L HA -0.163 4.177 4.340 -0.000 0.000 0.464 122 L C -0.184 176.675 176.870 -0.019 0.000 1.278 122 L CA -0.408 54.420 54.840 -0.021 0.000 0.806 122 L CB -1.684 40.349 42.059 -0.043 0.000 1.610 122 L HN 0.212 nan 8.230 nan 0.000 0.867 123 E N 1.126 121.322 120.200 -0.007 0.000 2.376 123 E HA 0.033 4.383 4.350 -0.000 0.000 0.266 123 E C 1.220 177.818 176.600 -0.004 0.000 1.009 123 E CA 0.115 56.511 56.400 -0.006 0.000 0.902 123 E CB 0.621 30.321 29.700 0.000 0.000 0.972 123 E HN 0.183 nan 8.360 nan 0.000 0.439 124 D N 2.100 122.492 120.400 -0.012 0.000 2.149 124 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 124 D C 1.468 177.769 176.300 0.001 0.000 1.001 124 D CA 1.994 55.986 54.000 -0.014 0.000 0.849 124 D CB 0.048 40.838 40.800 -0.018 0.000 0.939 124 D HN 0.546 nan 8.370 nan 0.000 0.449 125 S N 0.129 115.833 115.700 0.006 0.000 2.428 125 S HA -0.166 4.304 4.470 -0.000 0.000 0.230 125 S C 1.922 176.538 174.600 0.026 0.000 1.014 125 S CA 0.795 59.003 58.200 0.013 0.000 0.957 125 S CB 0.016 63.221 63.200 0.009 0.000 0.784 125 S HN 0.039 nan 8.310 nan 0.000 0.499 126 Q N 1.448 121.266 119.800 0.030 0.000 2.123 126 Q HA 0.210 4.550 4.340 -0.000 0.000 0.199 126 Q C 1.878 177.930 176.000 0.086 0.000 0.966 126 Q CA 1.386 57.217 55.803 0.046 0.000 0.845 126 Q CB -0.607 28.155 28.738 0.040 0.000 0.907 126 Q HN 0.690 nan 8.270 nan 0.000 0.439 127 I N 0.567 121.192 120.570 0.092 0.000 2.264 127 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 127 I C 1.877 178.113 176.117 0.198 0.000 1.111 127 I CA 1.091 62.492 61.300 0.168 0.000 1.382 127 I CB -0.197 37.807 38.000 0.007 0.000 1.060 127 I HN 0.229 nan 8.210 nan 0.000 0.418 128 E N 0.937 121.195 120.200 0.097 0.000 2.107 128 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 128 E C 2.109 178.749 176.600 0.067 0.000 0.982 128 E CA 0.967 57.415 56.400 0.080 0.000 0.809 128 E CB -0.093 29.631 29.700 0.040 0.000 0.756 128 E HN 0.477 nan 8.360 nan 0.000 0.459 129 K N 0.631 121.063 120.400 0.053 0.000 2.025 129 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 129 K C 1.949 178.550 176.600 0.002 0.000 1.049 129 K CA 0.927 57.230 56.287 0.027 0.000 0.933 129 K CB 0.062 32.577 32.500 0.025 0.000 0.714 129 K HN -0.041 nan 8.250 nan 0.000 0.438 130 E N 0.659 120.863 120.200 0.006 0.000 2.150 130 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 130 E C 1.890 178.302 176.600 -0.313 0.000 0.985 130 E CA 0.775 57.087 56.400 -0.147 0.000 0.814 130 E CB -0.107 29.503 29.700 -0.150 0.000 0.752 130 E HN 0.222 nan 8.360 nan 0.000 0.466 131 R N 0.788 121.246 120.500 -0.070 0.000 2.096 131 R HA -0.162 4.178 4.340 -0.000 0.000 0.240 131 R C 1.696 177.935 176.300 -0.100 0.000 1.139 131 R CA 1.801 57.888 56.100 -0.023 0.000 0.952 131 R CB 0.002 30.399 30.300 0.162 0.000 0.854 131 R HN 0.139 nan 8.270 nan 0.000 0.436 132 D N -0.443 119.924 120.400 -0.057 0.000 2.144 132 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 132 D C 1.933 178.191 176.300 -0.071 0.000 0.978 132 D CA 1.088 55.060 54.000 -0.047 0.000 0.833 132 D CB -0.010 40.780 40.800 -0.018 0.000 0.961 132 D HN 0.110 nan 8.370 nan 0.000 0.470 133 V N 1.589 121.443 119.914 -0.100 0.000 2.295 133 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 133 V C 2.577 178.596 176.094 -0.124 0.000 1.049 133 V CA 1.120 63.374 62.300 -0.077 0.000 1.024 133 V CB -0.332 31.469 31.823 -0.036 0.000 0.648 133 V HN 0.157 nan 8.190 nan 0.000 0.447 134 I N -0.490 119.886 120.570 -0.322 0.000 2.163 134 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 134 I C 2.349 178.401 176.117 -0.107 0.000 1.085 134 I CA 1.637 62.754 61.300 -0.304 0.000 1.347 134 I CB -0.350 37.323 38.000 -0.544 0.000 1.044 134 I HN 0.257 nan 8.210 nan 0.000 0.408 135 L N -0.080 121.085 121.223 -0.097 0.000 2.079 135 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 135 L C 2.633 179.490 176.870 -0.022 0.000 1.081 135 L CA 1.516 56.330 54.840 -0.042 0.000 0.752 135 L CB -0.543 41.498 42.059 -0.029 0.000 0.896 135 L HN 0.327 nan 8.230 nan 0.000 0.433 136 Q N -0.380 119.408 119.800 -0.020 0.000 2.079 136 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 136 Q C 2.129 178.137 176.000 0.014 0.000 0.974 136 Q CA 1.415 57.218 55.803 -0.000 0.000 0.840 136 Q CB 0.028 28.768 28.738 0.003 0.000 0.898 136 Q HN 0.519 nan 8.270 nan 0.000 0.430 137 E N 0.326 120.544 120.200 0.029 0.000 2.150 137 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 137 E C 2.010 178.628 176.600 0.030 0.000 0.985 137 E CA 0.651 57.088 56.400 0.061 0.000 0.814 137 E CB -0.006 29.784 29.700 0.149 0.000 0.752 137 E HN 0.333 nan 8.360 nan 0.000 0.466 138 L N 0.987 122.215 121.223 0.008 0.000 2.017 138 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 138 L C 2.623 179.486 176.870 -0.012 0.000 1.073 138 L CA 1.333 56.162 54.840 -0.018 0.000 0.745 138 L CB -0.520 41.524 42.059 -0.026 0.000 0.894 138 L HN 0.192 nan 8.230 nan 0.000 0.432 139 Q N -0.011 119.788 119.800 -0.001 0.000 2.096 139 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 139 Q C 2.044 178.048 176.000 0.007 0.000 0.982 139 Q CA 1.781 57.587 55.803 0.005 0.000 0.850 139 Q CB -0.234 28.509 28.738 0.009 0.000 0.901 139 Q HN 0.612 nan 8.270 nan 0.000 0.422 140 E N 0.739 120.945 120.200 0.010 0.000 2.051 140 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 140 E C 1.842 178.444 176.600 0.003 0.000 0.991 140 E CA 0.892 57.299 56.400 0.012 0.000 0.799 140 E CB -0.100 29.613 29.700 0.021 0.000 0.748 140 E HN 0.322 nan 8.360 nan 0.000 0.449 141 N N 1.294 119.990 118.700 -0.007 0.000 2.205 141 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 141 N C 1.176 176.664 175.510 -0.037 0.000 1.015 141 N CA 1.030 54.063 53.050 -0.028 0.000 0.862 141 N CB -0.282 38.173 38.487 -0.053 0.000 0.986 141 N HN 0.151 nan 8.380 nan 0.000 0.429 142 D N -0.496 119.888 120.400 -0.025 0.000 2.263 142 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 142 D C 1.677 177.990 176.300 0.022 0.000 0.971 142 D CA 1.093 55.084 54.000 -0.015 0.000 0.867 142 D CB -0.333 40.472 40.800 0.009 0.000 0.929 142 D HN 0.459 nan 8.370 nan 0.000 0.492 143 T N -3.071 111.492 114.554 0.015 0.000 3.129 143 T HA 0.052 4.402 4.350 -0.000 0.000 0.251 143 T C 0.953 175.657 174.700 0.005 0.000 1.117 143 T CA -0.236 61.876 62.100 0.019 0.000 1.034 143 T CB 0.129 69.005 68.868 0.013 0.000 0.968 143 T HN -0.119 nan 8.240 nan 0.000 0.526 144 S N 0.975 116.672 115.700 -0.005 0.000 2.466 144 S HA 0.428 4.898 4.470 -0.000 0.000 0.313 144 S C 1.180 175.751 174.600 -0.049 0.000 1.078 144 S CA -0.763 57.424 58.200 -0.021 0.000 1.115 144 S CB -0.072 63.118 63.200 -0.017 0.000 1.006 144 S HN 0.405 nan 8.310 nan 0.000 0.487 145 M N 3.375 122.897 119.600 -0.130 0.000 2.202 145 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 145 M C 2.396 178.544 176.300 -0.254 0.000 1.063 145 M CA 1.398 56.542 55.300 -0.260 0.000 1.097 145 M CB -0.238 31.862 32.600 -0.833 0.000 1.382 145 M HN 0.650 nan 8.290 nan 0.000 0.413 146 R N 0.657 121.081 120.500 -0.126 0.000 2.073 146 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 146 R C 1.475 177.836 176.300 0.102 0.000 1.134 146 R CA 2.136 58.306 56.100 0.116 0.000 0.952 146 R CB -0.169 30.225 30.300 0.157 0.000 0.850 146 R HN 0.262 nan 8.270 nan 0.000 0.433 147 D N -0.197 120.211 120.400 0.013 0.000 2.104 147 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 147 D C 1.941 178.193 176.300 -0.079 0.000 0.994 147 D CA 1.375 55.364 54.000 -0.018 0.000 0.830 147 D CB -0.168 40.597 40.800 -0.059 0.000 0.959 147 D HN 0.040 nan 8.370 nan 0.000 0.452 148 V N 0.305 120.106 119.914 -0.188 0.000 2.255 148 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 148 V C 2.491 178.238 176.094 -0.579 0.000 1.051 148 V CA 1.435 63.446 62.300 -0.482 0.000 1.018 148 V CB -0.644 30.809 31.823 -0.617 0.000 0.641 148 V HN 0.112 nan 8.190 nan 0.000 0.445 149 V N -0.972 118.776 119.914 -0.278 0.000 2.407 149 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 149 V C 2.149 178.158 176.094 -0.142 0.000 1.055 149 V CA 2.142 64.354 62.300 -0.146 0.000 1.049 149 V CB -0.447 31.406 31.823 0.051 0.000 0.662 149 V HN 0.498 nan 8.190 nan 0.000 0.455 150 F N 0.481 120.392 119.950 -0.064 0.000 2.259 150 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 150 F C 2.321 178.197 175.800 0.127 0.000 1.088 150 F CA 1.596 59.599 58.000 0.005 0.000 1.358 150 F CB -0.406 38.552 39.000 -0.071 0.000 1.040 150 F HN 0.248 nan 8.300 nan 0.000 0.505 151 N N -0.838 117.944 118.700 0.136 0.000 2.216 151 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 151 N C 1.805 177.443 175.510 0.213 0.000 1.017 151 N CA 1.065 54.180 53.050 0.108 0.000 0.861 151 N CB -0.495 37.967 38.487 -0.040 0.000 0.986 151 N HN 0.185 nan 8.380 nan 0.000 0.428 152 Y N 1.070 121.380 120.300 0.018 0.000 2.181 152 Y HA -0.066 4.484 4.550 -0.000 0.000 0.288 152 Y C 2.224 178.118 175.900 -0.010 0.000 1.146 152 Y CA 0.156 58.244 58.100 -0.020 0.000 1.164 152 Y CB -0.977 37.449 38.460 -0.058 0.000 0.982 152 Y HN -0.004 nan 8.280 nan 0.000 0.515 153 L N -0.338 120.979 121.223 0.156 0.000 2.042 153 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 153 L C 2.108 178.970 176.870 -0.013 0.000 1.076 153 L CA 2.007 56.860 54.840 0.023 0.000 0.749 153 L CB -0.839 41.178 42.059 -0.070 0.000 0.893 153 L HN 0.164 nan 8.230 nan 0.000 0.432 154 H N -0.735 118.393 119.070 0.097 0.000 2.357 154 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 154 H C 2.209 177.591 175.328 0.091 0.000 1.082 154 H CA 1.567 57.718 56.048 0.171 0.000 1.342 154 H CB -0.393 29.507 29.762 0.231 0.000 1.389 154 H HN 0.492 nan 8.280 nan 0.000 0.511 155 A N -0.627 122.308 122.820 0.192 0.000 1.940 155 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 155 A C 2.423 179.997 177.584 -0.016 0.000 1.176 155 A CA 2.319 54.409 52.037 0.089 0.000 0.631 155 A CB -0.885 18.164 19.000 0.082 0.000 0.814 155 A HN 0.476 nan 8.150 nan 0.000 0.446 156 T N -1.546 112.962 114.554 -0.077 0.000 2.983 156 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 156 T C 2.035 176.538 174.700 -0.328 0.000 1.037 156 T CA 1.339 63.334 62.100 -0.173 0.000 1.142 156 T CB -0.369 68.400 68.868 -0.165 0.000 0.876 156 T HN 0.490 nan 8.240 nan 0.000 0.455 157 A N 0.457 122.989 122.820 -0.479 0.000 1.933 157 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 157 A C 1.208 178.189 177.584 -1.005 0.000 1.175 157 A CA 1.229 52.655 52.037 -1.018 0.000 0.628 157 A CB -0.602 17.700 19.000 -1.165 0.000 0.814 157 A HN 0.565 nan 8.150 nan 0.000 0.444 158 F N 0.758 120.588 119.950 -0.200 0.000 2.772 158 F HA 0.198 4.725 4.527 -0.000 0.000 0.302 158 F C 0.783 176.533 175.800 -0.083 0.000 1.136 158 F CA -0.925 57.014 58.000 -0.101 0.000 1.322 158 F CB -0.459 38.526 39.000 -0.025 0.000 0.967 158 F HN 0.378 nan 8.300 nan 0.000 0.513 159 Q N -0.182 119.605 119.800 -0.021 0.000 2.304 159 Q HA 0.271 4.611 4.340 -0.000 0.000 0.301 159 Q C 1.173 177.176 176.000 0.005 0.000 1.063 159 Q CA 0.785 56.576 55.803 -0.022 0.000 0.947 159 Q CB 0.305 28.995 28.738 -0.081 0.000 1.201 159 Q HN 0.531 nan 8.270 nan 0.000 0.389 160 G N 1.558 110.362 108.800 0.006 0.000 2.148 160 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 160 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 160 G C 0.140 175.052 174.900 0.020 0.000 0.981 160 G CA 0.513 45.618 45.100 0.008 0.000 0.670 160 G HN 1.261 nan 8.290 nan 0.000 0.528 161 T N -4.323 110.251 114.554 0.034 0.000 2.887 161 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 161 T C -1.714 172.979 174.700 -0.010 0.000 1.087 161 T CA -0.881 61.230 62.100 0.018 0.000 1.009 161 T CB 2.645 71.538 68.868 0.041 0.000 1.203 161 T HN -0.151 nan 8.240 nan 0.000 0.518 162 P HA 0.147 nan 4.420 nan 0.000 0.220 162 P C 1.550 178.773 177.300 -0.127 0.000 1.148 162 P CA 0.574 63.625 63.100 -0.083 0.000 0.803 162 P CB -0.003 31.630 31.700 -0.112 0.000 0.782 163 L N -1.361 119.746 121.223 -0.193 0.000 2.376 163 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 163 L C 2.181 179.056 176.870 0.008 0.000 1.133 163 L CA 0.705 55.374 54.840 -0.283 0.000 0.816 163 L CB -0.666 40.943 42.059 -0.751 0.000 0.933 163 L HN -0.019 nan 8.230 nan 0.000 0.449 164 A N -0.790 122.083 122.820 0.089 0.000 2.014 164 A HA -0.093 4.226 4.320 -0.000 0.000 0.218 164 A C 1.132 178.758 177.584 0.069 0.000 1.163 164 A CA 0.412 52.535 52.037 0.143 0.000 0.652 164 A CB -0.215 18.839 19.000 0.091 0.000 0.808 164 A HN 0.401 nan 8.150 nan 0.000 0.449 165 Q N 1.119 120.921 119.800 0.004 0.000 2.352 165 Q HA 0.343 4.683 4.340 -0.000 0.000 0.260 165 Q C 0.441 176.404 176.000 -0.061 0.000 0.976 165 Q CA 0.046 55.834 55.803 -0.024 0.000 0.881 165 Q CB 0.742 29.459 28.738 -0.034 0.000 1.235 165 Q HN 0.575 nan 8.270 nan 0.000 0.419 166 S N 0.448 116.109 115.700 -0.064 0.000 2.624 166 S HA 0.147 4.617 4.470 -0.000 0.000 0.263 166 S C 1.028 175.551 174.600 -0.128 0.000 1.287 166 S CA -0.861 57.272 58.200 -0.111 0.000 0.990 166 S CB 0.930 64.066 63.200 -0.105 0.000 0.950 166 S HN 0.440 nan 8.310 nan 0.000 0.561 167 V N 1.565 121.377 119.914 -0.169 0.000 2.379 167 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 167 V C 2.462 178.416 176.094 -0.234 0.000 1.044 167 V CA 2.065 64.269 62.300 -0.160 0.000 1.036 167 V CB -1.260 30.467 31.823 -0.159 0.000 0.664 167 V HN 0.880 nan 8.190 nan 0.000 0.453 168 E N 0.316 120.271 120.200 -0.410 0.000 2.208 168 E HA 0.270 4.620 4.350 -0.000 0.000 0.193 168 E C 1.142 177.644 176.600 -0.164 0.000 0.988 168 E CA 0.752 56.849 56.400 -0.506 0.000 0.828 168 E CB -0.251 29.084 29.700 -0.608 0.000 0.763 168 E HN 0.651 nan 8.360 nan 0.000 0.478 169 G N 1.052 109.781 108.800 -0.119 0.000 2.746 169 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.685 169 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.685 169 G C -2.614 172.262 174.900 -0.040 0.000 1.350 169 G CA -0.588 44.481 45.100 -0.051 0.000 0.837 169 G HN 0.033 nan 8.290 nan 0.000 0.564 170 P HA 0.260 nan 4.420 nan 0.000 0.275 170 P C 1.228 178.527 177.300 -0.002 0.000 1.228 170 P CA 0.445 63.538 63.100 -0.012 0.000 0.786 170 P CB 1.318 33.014 31.700 -0.006 0.000 0.927 171 S N 0.894 116.592 115.700 -0.004 0.000 2.419 171 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 171 S C 1.697 176.305 174.600 0.013 0.000 1.019 171 S CA 1.285 59.487 58.200 0.003 0.000 0.982 171 S CB -0.762 62.438 63.200 -0.000 0.000 0.789 171 S HN 0.458 nan 8.310 nan 0.000 0.490 172 E N 2.075 122.281 120.200 0.010 0.000 2.150 172 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 172 E C 1.708 178.320 176.600 0.020 0.000 0.985 172 E CA 0.977 57.385 56.400 0.013 0.000 0.814 172 E CB -0.478 29.226 29.700 0.006 0.000 0.752 172 E HN 0.539 nan 8.360 nan 0.000 0.466 173 N N -0.796 117.919 118.700 0.024 0.000 2.216 173 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 173 N C 1.641 177.193 175.510 0.072 0.000 1.017 173 N CA 1.048 54.118 53.050 0.033 0.000 0.861 173 N CB -0.175 38.328 38.487 0.028 0.000 0.986 173 N HN 0.030 nan 8.380 nan 0.000 0.428 174 V N 1.161 121.128 119.914 0.090 0.000 2.407 174 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 174 V C 2.158 178.353 176.094 0.168 0.000 1.055 174 V CA 1.483 63.882 62.300 0.164 0.000 1.049 174 V CB -0.354 31.510 31.823 0.068 0.000 0.662 174 V HN 0.300 nan 8.190 nan 0.000 0.455 175 R N -0.136 120.414 120.500 0.083 0.000 2.115 175 R HA -0.062 4.278 4.340 -0.000 0.000 0.226 175 R C 2.174 178.499 176.300 0.041 0.000 1.100 175 R CA 1.063 57.198 56.100 0.059 0.000 0.980 175 R CB -0.116 30.203 30.300 0.031 0.000 0.875 175 R HN 0.489 nan 8.270 nan 0.000 0.445 176 K N -0.059 120.357 120.400 0.026 0.000 2.348 176 K HA 0.176 4.496 4.320 -0.000 0.000 0.194 176 K C 0.322 176.896 176.600 -0.042 0.000 1.052 176 K CA -0.169 56.115 56.287 -0.005 0.000 1.004 176 K CB 0.386 32.883 32.500 -0.005 0.000 0.873 176 K HN -0.003 nan 8.250 nan 0.000 0.523 177 L N 2.870 124.060 121.223 -0.055 0.000 2.578 177 L HA -0.084 4.256 4.340 -0.000 0.000 0.279 177 L C 0.536 177.262 176.870 -0.241 0.000 1.227 177 L CA 0.065 54.815 54.840 -0.151 0.000 0.900 177 L CB 0.229 42.165 42.059 -0.205 0.000 1.144 177 L HN 0.199 nan 8.230 nan 0.000 0.496 178 S N 3.119 118.695 115.700 -0.206 0.000 2.689 178 S HA 0.422 4.892 4.470 -0.000 0.000 0.306 178 S C 0.753 175.224 174.600 -0.214 0.000 1.104 178 S CA -0.979 57.105 58.200 -0.193 0.000 0.973 178 S CB 1.910 65.044 63.200 -0.110 0.000 1.121 178 S HN 0.665 nan 8.310 nan 0.000 0.523 179 R N 0.334 120.727 120.500 -0.179 0.000 2.103 179 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 179 R C 2.285 178.522 176.300 -0.105 0.000 1.142 179 R CA 1.856 57.867 56.100 -0.149 0.000 0.960 179 R CB -1.135 29.103 30.300 -0.102 0.000 0.858 179 R HN 0.851 nan 8.270 nan 0.000 0.439 180 A N 1.142 123.913 122.820 -0.080 0.000 1.908 180 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 180 A C 1.723 179.281 177.584 -0.043 0.000 1.181 180 A CA 1.967 53.973 52.037 -0.052 0.000 0.627 180 A CB -0.596 18.379 19.000 -0.042 0.000 0.818 180 A HN 0.413 nan 8.150 nan 0.000 0.445 181 D N 0.076 120.440 120.400 -0.061 0.000 2.104 181 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 181 D C 2.019 178.310 176.300 -0.015 0.000 0.994 181 D CA 1.300 55.277 54.000 -0.038 0.000 0.830 181 D CB -0.334 40.421 40.800 -0.076 0.000 0.959 181 D HN 0.481 nan 8.370 nan 0.000 0.452 182 L N 0.761 121.937 121.223 -0.078 0.000 2.027 182 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 182 L C 2.802 179.685 176.870 0.022 0.000 1.074 182 L CA 1.665 56.476 54.840 -0.048 0.000 0.745 182 L CB -1.062 40.912 42.059 -0.141 0.000 0.898 182 L HN 0.148 nan 8.230 nan 0.000 0.433 183 T N -2.894 111.647 114.554 -0.021 0.000 2.788 183 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 183 T C 1.579 176.278 174.700 -0.001 0.000 1.044 183 T CA 1.295 63.381 62.100 -0.023 0.000 1.139 183 T CB -0.281 68.566 68.868 -0.036 0.000 0.867 183 T HN 0.385 nan 8.240 nan 0.000 0.454 184 E N -0.075 120.139 120.200 0.022 0.000 2.072 184 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 184 E C 1.890 178.529 176.600 0.065 0.000 0.985 184 E CA 1.225 57.642 56.400 0.028 0.000 0.801 184 E CB -0.334 29.387 29.700 0.036 0.000 0.750 184 E HN 0.698 nan 8.360 nan 0.000 0.452 185 Y N 1.610 121.919 120.300 0.015 0.000 2.145 185 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 185 Y C 1.967 177.930 175.900 0.106 0.000 1.145 185 Y CA 1.451 59.627 58.100 0.126 0.000 1.148 185 Y CB -0.254 38.266 38.460 0.100 0.000 0.981 185 Y HN -0.073 nan 8.280 nan 0.000 0.507 186 L N -0.118 121.106 121.223 0.002 0.000 2.017 186 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 186 L C 2.864 179.650 176.870 -0.140 0.000 1.073 186 L CA 1.815 56.518 54.840 -0.228 0.000 0.745 186 L CB -0.948 40.964 42.059 -0.244 0.000 0.894 186 L HN 0.422 nan 8.230 nan 0.000 0.432 187 S N -0.374 115.271 115.700 -0.091 0.000 2.399 187 S HA -0.190 4.279 4.470 -0.000 0.000 0.231 187 S C 2.117 176.647 174.600 -0.117 0.000 1.022 187 S CA 0.829 58.986 58.200 -0.072 0.000 0.983 187 S CB -0.301 62.868 63.200 -0.053 0.000 0.803 187 S HN 0.345 nan 8.310 nan 0.000 0.480 188 R N -0.231 120.140 120.500 -0.216 0.000 2.093 188 R HA 0.068 4.408 4.340 -0.000 0.000 0.224 188 R C 2.186 178.168 176.300 -0.530 0.000 1.101 188 R CA 1.472 57.335 56.100 -0.395 0.000 0.979 188 R CB -0.267 29.684 30.300 -0.582 0.000 0.877 188 R HN 0.638 nan 8.270 nan 0.000 0.441 189 H N -2.039 116.911 119.070 -0.199 0.000 2.557 189 H HA 0.063 4.619 4.556 -0.000 0.000 0.281 189 H C 0.156 175.501 175.328 0.028 0.000 0.990 189 H CA 0.335 56.271 56.048 -0.187 0.000 1.278 189 H CB 0.304 29.800 29.762 -0.443 0.000 1.451 189 H HN 0.054 nan 8.280 nan 0.000 0.516 190 Y N 2.808 123.056 120.300 -0.086 0.000 2.735 190 Y HA 0.143 4.693 4.550 -0.000 0.000 0.354 190 Y C 0.336 176.229 175.900 -0.011 0.000 1.288 190 Y CA -0.414 57.673 58.100 -0.021 0.000 1.836 190 Y CB -0.345 38.121 38.460 0.010 0.000 1.920 190 Y HN -0.203 nan 8.280 nan 0.000 0.438 191 K N 0.063 120.507 120.400 0.074 0.000 2.221 191 K HA 0.514 4.834 4.320 -0.000 0.000 0.258 191 K C 0.968 177.587 176.600 0.031 0.000 0.944 191 K CA -0.152 56.161 56.287 0.044 0.000 0.823 191 K CB 2.004 34.509 32.500 0.009 0.000 1.113 191 K HN 0.363 nan 8.250 nan 0.000 0.431 192 A N 4.765 127.614 122.820 0.048 0.000 1.929 192 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 192 A C -0.804 176.788 177.584 0.013 0.000 1.211 192 A CA 1.879 53.941 52.037 0.042 0.000 0.657 192 A CB -1.333 17.701 19.000 0.057 0.000 0.827 192 A HN 0.543 nan 8.150 nan 0.000 0.462 193 P HA -0.064 nan 4.420 nan 0.000 0.230 193 P C 0.895 178.196 177.300 0.002 0.000 1.158 193 P CA 0.778 63.882 63.100 0.007 0.000 0.769 193 P CB 0.075 31.782 31.700 0.012 0.000 0.807 194 R N -1.630 118.865 120.500 -0.008 0.000 2.432 194 R HA 0.354 4.694 4.340 -0.000 0.000 0.260 194 R C 0.507 176.785 176.300 -0.037 0.000 0.935 194 R CA 0.170 56.258 56.100 -0.020 0.000 1.080 194 R CB 0.128 30.403 30.300 -0.041 0.000 1.155 194 R HN 0.322 nan 8.270 nan 0.000 0.531 195 M N 0.434 120.015 119.600 -0.033 0.000 2.602 195 M HA 0.428 4.908 4.480 -0.000 0.000 0.312 195 M C -0.869 175.412 176.300 -0.031 0.000 1.181 195 M CA -0.988 54.287 55.300 -0.041 0.000 0.910 195 M CB 3.107 35.673 32.600 -0.057 0.000 1.723 195 M HN -0.332 nan 8.290 nan 0.000 0.459 196 V N 2.661 122.575 119.914 0.000 0.000 2.577 196 V HA 0.424 4.544 4.120 -0.000 0.000 0.303 196 V C -1.233 174.873 176.094 0.019 0.000 1.042 196 V CA -0.765 61.533 62.300 -0.003 0.000 0.872 196 V CB 2.065 33.893 31.823 0.008 0.000 0.998 196 V HN 0.670 nan 8.190 nan 0.000 0.423 197 L N 5.297 126.472 121.223 -0.080 0.000 2.255 197 L HA 0.877 5.217 4.340 -0.000 0.000 0.289 197 L C 0.206 177.076 176.870 0.001 0.000 1.046 197 L CA 0.170 54.950 54.840 -0.099 0.000 0.816 197 L CB 0.645 42.505 42.059 -0.331 0.000 1.197 197 L HN 0.791 nan 8.230 nan 0.000 0.427 198 A N 4.367 127.248 122.820 0.101 0.000 2.356 198 A HA 1.015 5.335 4.320 -0.000 0.000 0.323 198 A C -0.883 176.750 177.584 0.082 0.000 1.119 198 A CA -0.029 52.026 52.037 0.030 0.000 0.790 198 A CB 1.541 20.448 19.000 -0.155 0.000 1.273 198 A HN 1.225 nan 8.150 nan 0.000 0.452 199 A N -0.077 122.764 122.820 0.036 0.000 2.589 199 A HA 0.874 5.194 4.320 -0.000 0.000 0.296 199 A C -0.653 176.945 177.584 0.024 0.000 1.062 199 A CA 0.134 52.206 52.037 0.058 0.000 0.686 199 A CB 1.201 20.245 19.000 0.074 0.000 1.282 199 A HN 2.534 nan 8.150 nan 0.000 0.404 200 A N 0.514 123.349 122.820 0.025 0.000 2.455 200 A HA 1.037 5.357 4.320 -0.000 0.000 0.300 200 A C 0.196 177.793 177.584 0.022 0.000 1.040 200 A CA 0.244 52.286 52.037 0.007 0.000 0.697 200 A CB 1.246 20.232 19.000 -0.022 0.000 1.265 200 A HN 2.889 nan 8.150 nan 0.000 0.407 201 G N -0.086 108.725 108.800 0.019 0.000 2.302 201 G HA2 0.482 4.442 3.960 -0.000 0.000 0.276 201 G HA3 0.482 4.442 3.960 -0.000 0.000 0.276 201 G C 0.195 175.110 174.900 0.025 0.000 1.316 201 G CA 0.020 45.133 45.100 0.023 0.000 0.988 201 G HN 1.781 nan 8.290 nan 0.000 0.479 202 G N 0.533 109.349 108.800 0.026 0.000 2.985 202 G HA2 0.672 4.632 3.960 -0.000 0.000 0.282 202 G HA3 0.672 4.632 3.960 -0.000 0.000 0.282 202 G C -0.031 174.888 174.900 0.031 0.000 0.791 202 G CA 0.983 46.099 45.100 0.026 0.000 1.934 202 G HN 1.697 nan 8.290 nan 0.000 0.563 203 L N -2.224 119.020 121.223 0.035 0.000 2.540 203 L HA 0.771 5.111 4.340 -0.000 0.000 0.256 203 L C -0.776 176.122 176.870 0.047 0.000 1.001 203 L CA -1.268 53.596 54.840 0.040 0.000 0.843 203 L CB 1.638 43.724 42.059 0.046 0.000 1.436 203 L HN 0.110 nan 8.230 nan 0.000 0.410 204 E N -0.179 120.050 120.200 0.048 0.000 2.214 204 E HA 0.221 4.571 4.350 -0.000 0.000 0.274 204 E C -0.313 176.339 176.600 0.088 0.000 0.977 204 E CA -0.778 55.660 56.400 0.065 0.000 0.827 204 E CB 1.923 31.653 29.700 0.050 0.000 1.130 204 E HN 0.798 nan 8.360 nan 0.000 0.394 205 H N 3.711 122.786 119.070 0.008 0.000 2.319 205 H HA -0.188 4.368 4.556 -0.000 0.000 0.297 205 H C 2.085 177.420 175.328 0.012 0.000 1.097 205 H CA 2.667 58.719 56.048 0.007 0.000 1.285 205 H CB 0.258 30.020 29.762 -0.001 0.000 1.368 205 H HN 0.550 nan 8.280 nan 0.000 0.495 206 R N 0.111 120.621 120.500 0.017 0.000 2.117 206 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 206 R C 2.400 178.661 176.300 -0.065 0.000 1.143 206 R CA 1.932 58.006 56.100 -0.044 0.000 0.968 206 R CB -0.587 29.723 30.300 0.017 0.000 0.863 206 R HN 0.457 nan 8.270 nan 0.000 0.444 207 Q N 0.614 120.397 119.800 -0.028 0.000 2.046 207 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 207 Q C 2.152 178.138 176.000 -0.023 0.000 0.975 207 Q CA 1.434 57.230 55.803 -0.011 0.000 0.836 207 Q CB -0.018 28.729 28.738 0.014 0.000 0.896 207 Q HN 0.387 nan 8.270 nan 0.000 0.428 208 L N 0.666 121.858 121.223 -0.052 0.000 2.046 208 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 208 L C 2.175 178.988 176.870 -0.094 0.000 1.077 208 L CA 1.342 56.153 54.840 -0.050 0.000 0.747 208 L CB -0.691 41.334 42.059 -0.057 0.000 0.896 208 L HN 0.295 nan 8.230 nan 0.000 0.432 209 L N -0.374 120.711 121.223 -0.230 0.000 2.017 209 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 209 L C 2.091 178.918 176.870 -0.072 0.000 1.073 209 L CA 1.919 56.635 54.840 -0.205 0.000 0.745 209 L CB -1.096 40.781 42.059 -0.303 0.000 0.894 209 L HN 0.307 nan 8.230 nan 0.000 0.432 210 D N -0.502 119.866 120.400 -0.054 0.000 2.092 210 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 210 D C 2.335 178.640 176.300 0.009 0.000 0.994 210 D CA 1.733 55.721 54.000 -0.020 0.000 0.828 210 D CB -0.309 40.483 40.800 -0.014 0.000 0.963 210 D HN 0.348 nan 8.370 nan 0.000 0.450 211 L N 0.386 121.639 121.223 0.050 0.000 2.079 211 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 211 L C 2.467 179.475 176.870 0.230 0.000 1.081 211 L CA 1.215 56.146 54.840 0.152 0.000 0.752 211 L CB -0.414 41.762 42.059 0.195 0.000 0.896 211 L HN -0.002 nan 8.230 nan 0.000 0.433 212 A N -0.589 122.339 122.820 0.181 0.000 1.898 212 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 212 A C 2.226 179.939 177.584 0.216 0.000 1.181 212 A CA 1.336 53.535 52.037 0.271 0.000 0.620 212 A CB -0.414 18.632 19.000 0.077 0.000 0.819 212 A HN 0.441 nan 8.150 nan 0.000 0.442 213 Q N -0.636 119.214 119.800 0.083 0.000 2.096 213 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 213 Q C 2.178 178.177 176.000 -0.002 0.000 0.982 213 Q CA 1.887 57.714 55.803 0.039 0.000 0.850 213 Q CB -0.169 28.570 28.738 0.002 0.000 0.901 213 Q HN 0.739 nan 8.270 nan 0.000 0.422 214 K N -0.414 119.941 120.400 -0.075 0.000 2.103 214 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 214 K C 1.430 177.816 176.600 -0.357 0.000 1.052 214 K CA 1.117 57.250 56.287 -0.257 0.000 0.945 214 K CB 0.213 32.456 32.500 -0.427 0.000 0.722 214 K HN 0.319 nan 8.250 nan 0.000 0.443 215 H N -1.938 117.142 119.070 0.016 0.000 2.750 215 H HA 0.097 4.653 4.556 -0.000 0.000 0.263 215 H C 0.567 175.715 175.328 -0.300 0.000 0.964 215 H CA 0.405 56.367 56.048 -0.144 0.000 1.205 215 H CB 0.513 30.142 29.762 -0.222 0.000 1.454 215 H HN 0.154 nan 8.280 nan 0.000 0.503 216 F N 0.108 120.118 119.950 0.099 0.000 2.682 216 F HA 0.188 4.715 4.527 -0.000 0.000 0.308 216 F C 2.120 177.941 175.800 0.034 0.000 1.093 216 F CA -0.044 57.996 58.000 0.065 0.000 1.244 216 F CB 0.603 39.640 39.000 0.062 0.000 1.052 216 F HN -0.109 nan 8.300 nan 0.000 0.573 217 S N 0.322 116.109 115.700 0.144 0.000 2.383 217 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 217 S C 2.427 177.063 174.600 0.061 0.000 1.030 217 S CA 1.539 59.790 58.200 0.084 0.000 1.002 217 S CB -0.770 62.453 63.200 0.038 0.000 0.829 217 S HN 0.525 nan 8.310 nan 0.000 0.467 218 G N 0.837 109.660 108.800 0.039 0.000 2.679 218 G HA2 0.027 3.987 3.960 -0.000 0.000 0.212 218 G HA3 0.027 3.987 3.960 -0.000 0.000 0.212 218 G C 0.383 175.308 174.900 0.041 0.000 1.137 218 G CA -0.147 44.968 45.100 0.025 0.000 0.787 218 G HN 0.360 nan 8.290 nan 0.000 0.534 219 L N 1.955 123.224 121.223 0.077 0.000 2.513 219 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 219 L C 0.909 177.823 176.870 0.073 0.000 1.187 219 L CA -0.503 54.396 54.840 0.098 0.000 0.895 219 L CB 0.537 42.708 42.059 0.187 0.000 1.147 219 L HN 0.015 nan 8.230 nan 0.000 0.483 220 S N 3.185 118.919 115.700 0.056 0.000 2.552 220 S HA 0.299 4.769 4.470 -0.000 0.000 0.289 220 S C 1.020 175.643 174.600 0.038 0.000 1.304 220 S CA 0.161 58.384 58.200 0.038 0.000 1.063 220 S CB 0.376 63.591 63.200 0.026 0.000 0.848 220 S HN 0.930 nan 8.310 nan 0.000 0.499 221 G N 3.285 112.102 108.800 0.028 0.000 3.575 221 G HA2 0.440 4.400 3.960 -0.000 0.000 0.273 221 G HA3 0.440 4.400 3.960 -0.000 0.000 0.273 221 G C -0.252 174.656 174.900 0.014 0.000 1.053 221 G CA -0.240 44.874 45.100 0.024 0.000 0.803 221 G HN 0.718 nan 8.290 nan 0.000 0.528 222 T N -2.224 112.336 114.554 0.009 0.000 2.821 222 T HA 0.543 4.893 4.350 -0.000 0.000 0.306 222 T C -1.048 173.648 174.700 -0.008 0.000 1.313 222 T CA 0.148 62.248 62.100 0.001 0.000 1.012 222 T CB 1.447 70.317 68.868 0.003 0.000 1.298 222 T HN 0.660 nan 8.240 nan 0.000 0.502 223 Y N 0.284 120.575 120.300 -0.015 0.000 3.190 223 Y HA 0.534 5.084 4.550 -0.000 0.000 0.221 223 Y C -0.050 175.836 175.900 -0.023 0.000 0.825 223 Y CA -0.814 57.270 58.100 -0.027 0.000 1.133 223 Y CB -1.110 37.320 38.460 -0.050 0.000 1.233 223 Y HN 0.969 nan 8.280 nan 0.000 0.640 224 D N -0.697 119.696 120.400 -0.013 0.000 3.944 224 D HA -0.105 4.535 4.640 -0.000 0.000 0.273 224 D C 0.853 177.152 176.300 -0.003 0.000 2.008 224 D CA 1.559 55.554 54.000 -0.008 0.000 1.187 224 D CB -0.939 39.855 40.800 -0.010 0.000 0.906 224 D HN 1.319 nan 8.370 nan 0.000 1.112 225 E N -0.904 119.296 120.200 0.001 0.000 2.444 225 E HA 0.351 4.701 4.350 -0.000 0.000 0.209 225 E C 1.354 177.959 176.600 0.008 0.000 0.806 225 E CA 1.376 57.780 56.400 0.006 0.000 1.240 225 E CB -0.492 29.212 29.700 0.008 0.000 1.238 225 E HN 0.649 nan 8.360 nan 0.000 0.591 226 D N -0.028 120.376 120.400 0.006 0.000 2.340 226 D HA 0.578 5.218 4.640 -0.000 0.000 0.220 226 D C 1.828 178.131 176.300 0.005 0.000 1.039 226 D CA 1.310 55.315 54.000 0.008 0.000 0.866 226 D CB -0.036 nan 40.800 nan 0.000 0.913 226 D HN 0.613 nan 8.370 nan 0.000 0.523 227 A N -0.173 122.644 122.820 -0.004 0.000 1.896 227 A HA 0.384 4.703 4.320 -0.000 0.000 0.213 227 A C 1.814 179.388 177.584 -0.018 0.000 1.306 227 A CA 0.762 52.788 52.037 -0.019 0.000 0.626 227 A CB -0.585 nan 19.000 nan 0.000 0.994 227 A HN 0.980 nan 8.150 nan 0.000 0.475 228 V N 3.587 123.493 119.914 -0.013 0.000 3.251 228 V HA -0.054 4.066 4.120 -0.000 0.000 0.270 228 V C -2.050 174.066 176.094 0.037 0.000 1.042 228 V CA -0.386 61.916 62.300 0.003 0.000 1.169 228 V CB -0.934 30.902 31.823 0.020 0.000 0.726 228 V HN 0.490 nan 8.190 nan 0.000 0.406 229 P HA 0.153 nan 4.420 nan 0.000 0.264 229 P C -0.350 177.082 177.300 0.221 0.000 1.193 229 P CA 0.360 63.552 63.100 0.153 0.000 0.763 229 P CB 0.985 32.819 31.700 0.224 0.000 0.810 230 T N 3.436 118.105 114.554 0.191 0.000 2.881 230 T HA 0.439 4.789 4.350 -0.000 0.000 0.290 230 T C -0.329 174.431 174.700 0.100 0.000 1.000 230 T CA -0.812 61.383 62.100 0.158 0.000 0.978 230 T CB 0.417 69.345 68.868 0.099 0.000 0.997 230 T HN 0.161 nan 8.240 nan 0.000 0.443 231 L N 4.658 125.911 121.223 0.050 0.000 2.367 231 L HA 0.430 4.770 4.340 -0.000 0.000 0.275 231 L C 0.998 177.857 176.870 -0.019 0.000 1.129 231 L CA -0.614 54.185 54.840 -0.069 0.000 0.839 231 L CB 1.148 43.115 42.059 -0.154 0.000 1.133 231 L HN 0.789 nan 8.230 nan 0.000 0.453 232 S N 2.855 118.537 115.700 -0.029 0.000 2.687 232 S HA 0.659 5.129 4.470 -0.000 0.000 0.283 232 S C -2.399 172.195 174.600 -0.010 0.000 1.170 232 S CA -1.464 56.735 58.200 -0.002 0.000 1.008 232 S CB 1.193 64.396 63.200 0.005 0.000 1.026 232 S HN 0.341 nan 8.310 nan 0.000 0.541 233 P HA 0.297 nan 4.420 nan 0.000 0.270 233 P C -1.067 176.242 177.300 0.016 0.000 1.223 233 P CA -0.441 62.674 63.100 0.025 0.000 0.785 233 P CB 0.231 31.963 31.700 0.054 0.000 0.923 234 C N 2.686 121.995 119.300 0.014 0.000 2.271 234 C HA 0.360 4.820 4.460 -0.000 0.000 0.323 234 C C 0.737 175.837 174.990 0.183 0.000 1.245 234 C CA -0.629 58.408 59.018 0.033 0.000 1.548 234 C CB -0.405 27.253 27.740 -0.137 0.000 2.214 234 C HN 0.587 nan 8.230 nan 0.000 0.477 235 R N 2.251 122.857 120.500 0.178 0.000 2.585 235 R HA 0.158 4.498 4.340 -0.000 0.000 0.275 235 R C -0.802 175.700 176.300 0.336 0.000 1.018 235 R CA 0.188 56.417 56.100 0.215 0.000 1.072 235 R CB 0.339 30.716 30.300 0.128 0.000 0.953 235 R HN 0.675 nan 8.270 nan 0.000 0.419 236 F N 2.867 122.916 119.950 0.165 0.000 2.421 236 F HA 0.338 4.865 4.527 -0.000 0.000 0.337 236 F C -0.862 174.928 175.800 -0.017 0.000 1.105 236 F CA -0.174 57.860 58.000 0.056 0.000 1.049 236 F CB 1.864 40.887 39.000 0.038 0.000 1.139 236 F HN 0.393 nan 8.300 nan 0.000 0.479 237 T N 4.762 118.970 114.554 -0.577 0.000 2.809 237 T HA 0.461 4.811 4.350 -0.000 0.000 0.284 237 T C 0.046 174.475 174.700 -0.452 0.000 0.992 237 T CA -0.562 61.343 62.100 -0.324 0.000 0.957 237 T CB 1.227 69.950 68.868 -0.243 0.000 0.942 237 T HN 0.933 nan 8.240 nan 0.000 0.439 238 G N 2.610 111.376 108.800 -0.057 0.000 2.334 238 G HA2 0.486 4.446 3.960 -0.000 0.000 0.261 238 G HA3 0.486 4.446 3.960 -0.000 0.000 0.261 238 G C -0.042 174.749 174.900 -0.182 0.000 1.257 238 G CA -0.181 44.962 45.100 0.072 0.000 0.935 238 G HN 0.944 nan 8.290 nan 0.000 0.480 239 S N 1.051 116.606 115.700 -0.241 0.000 2.656 239 S HA 0.608 5.078 4.470 -0.000 0.000 0.265 239 S C -1.185 173.268 174.600 -0.246 0.000 1.132 239 S CA -1.003 56.947 58.200 -0.416 0.000 0.819 239 S CB 1.910 64.926 63.200 -0.307 0.000 1.119 239 S HN 0.836 nan 8.310 nan 0.000 0.476 240 Q N 0.021 119.684 119.800 -0.228 0.000 2.315 240 Q HA 0.755 5.095 4.340 -0.000 0.000 0.273 240 Q C -2.034 173.920 176.000 -0.078 0.000 1.053 240 Q CA -0.773 55.001 55.803 -0.049 0.000 0.817 240 Q CB 2.056 30.838 28.738 0.073 0.000 1.326 240 Q HN 0.833 nan 8.270 nan 0.000 0.423 241 I N 3.207 123.747 120.570 -0.051 0.000 2.447 241 I HA 0.546 4.716 4.170 -0.000 0.000 0.287 241 I C -1.630 174.463 176.117 -0.039 0.000 1.023 241 I CA -0.613 60.622 61.300 -0.107 0.000 1.083 241 I CB 1.060 38.940 38.000 -0.199 0.000 1.245 241 I HN 0.756 nan 8.210 nan 0.000 0.434 242 C N 6.090 125.373 119.300 -0.029 0.000 2.322 242 C HA 0.369 4.829 4.460 -0.000 0.000 0.324 242 C C -0.174 174.879 174.990 0.106 0.000 1.249 242 C CA -0.515 58.545 59.018 0.070 0.000 1.453 242 C CB 0.168 27.954 27.740 0.076 0.000 2.145 242 C HN 0.723 nan 8.230 nan 0.000 0.466 243 H N 2.653 121.788 119.070 0.108 0.000 2.700 243 H HA 0.412 4.968 4.556 -0.000 0.000 0.269 243 H C 0.376 175.884 175.328 0.299 0.000 1.222 243 H CA -0.601 55.551 56.048 0.174 0.000 1.254 243 H CB 0.169 30.067 29.762 0.226 0.000 1.413 243 H HN 0.641 nan 8.280 nan 0.000 0.507 244 R N 3.245 123.984 120.500 0.398 0.000 2.370 244 R HA 0.061 4.400 4.340 -0.000 0.000 0.309 244 R C -0.725 175.734 176.300 0.264 0.000 1.059 244 R CA 0.104 56.359 56.100 0.258 0.000 0.981 244 R CB 0.432 30.826 30.300 0.157 0.000 0.972 244 R HN 0.549 nan 8.270 nan 0.000 0.437 245 E N 3.942 124.214 120.200 0.121 0.000 2.768 245 E HA 0.090 4.440 4.350 -0.000 0.000 0.290 245 E C -0.800 175.773 176.600 -0.045 0.000 1.100 245 E CA -0.302 56.120 56.400 0.036 0.000 0.768 245 E CB 0.859 30.523 29.700 -0.060 0.000 1.501 245 E HN 0.650 nan 8.360 nan 0.000 0.384 246 D N 1.189 121.580 120.400 -0.015 0.000 2.351 246 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 246 D C 1.637 177.894 176.300 -0.073 0.000 0.968 246 D CA 0.978 54.948 54.000 -0.049 0.000 0.899 246 D CB 0.150 40.929 40.800 -0.035 0.000 0.907 246 D HN 0.593 nan 8.370 nan 0.000 0.514 247 G N -0.131 108.633 108.800 -0.060 0.000 2.534 247 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.217 247 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.217 247 G C 0.717 175.564 174.900 -0.088 0.000 1.128 247 G CA -0.047 45.016 45.100 -0.062 0.000 0.784 247 G HN 0.222 nan 8.290 nan 0.000 0.542 248 L N 1.265 122.409 121.223 -0.133 0.000 2.371 248 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 248 L C -0.752 176.053 176.870 -0.109 0.000 1.124 248 L CA -1.742 53.004 54.840 -0.157 0.000 0.816 248 L CB 1.547 43.427 42.059 -0.298 0.000 1.129 248 L HN -0.031 nan 8.230 nan 0.000 0.448 249 P HA -0.058 nan 4.420 nan 0.000 0.219 249 P C 0.103 177.399 177.300 -0.007 0.000 1.150 249 P CA 1.182 64.259 63.100 -0.038 0.000 0.814 249 P CB 0.565 32.255 31.700 -0.018 0.000 0.787 250 L N -1.084 120.144 121.223 0.008 0.000 2.354 250 L HA 0.655 4.995 4.340 -0.000 0.000 0.264 250 L C -0.090 176.822 176.870 0.069 0.000 1.008 250 L CA -1.430 53.441 54.840 0.051 0.000 0.819 250 L CB 2.109 44.208 42.059 0.065 0.000 1.339 250 L HN -0.216 nan 8.230 nan 0.000 0.420 251 A N 0.862 123.728 122.820 0.076 0.000 2.309 251 A HA 0.531 4.851 4.320 -0.000 0.000 0.298 251 A C -0.836 176.790 177.584 0.070 0.000 1.165 251 A CA -0.294 51.791 52.037 0.081 0.000 0.821 251 A CB 0.229 19.283 19.000 0.090 0.000 1.102 251 A HN 0.732 nan 8.150 nan 0.000 0.500 252 H N 1.050 120.100 119.070 -0.034 0.000 2.466 252 H HA 0.540 5.096 4.556 -0.000 0.000 0.338 252 H C -1.196 174.062 175.328 -0.118 0.000 1.091 252 H CA -0.430 55.596 56.048 -0.037 0.000 1.207 252 H CB 1.867 31.721 29.762 0.154 0.000 1.466 252 H HN 0.397 nan 8.280 nan 0.000 0.493 253 V N 2.094 121.797 119.914 -0.351 0.000 2.709 253 V HA 0.580 4.700 4.120 -0.000 0.000 0.308 253 V C -0.484 175.414 176.094 -0.327 0.000 1.062 253 V CA -0.774 61.268 62.300 -0.430 0.000 0.901 253 V CB 1.750 33.029 31.823 -0.907 0.000 1.003 253 V HN 0.896 nan 8.190 nan 0.000 0.425 254 A N 5.168 127.934 122.820 -0.090 0.000 2.374 254 A HA 0.942 5.262 4.320 -0.000 0.000 0.305 254 A C -1.159 176.497 177.584 0.120 0.000 1.053 254 A CA -0.515 51.537 52.037 0.024 0.000 0.726 254 A CB 1.387 20.227 19.000 -0.266 0.000 1.229 254 A HN 0.964 nan 8.150 nan 0.000 0.431 255 I N 1.461 122.197 120.570 0.277 0.000 2.619 255 I HA 0.804 4.974 4.170 -0.000 0.000 0.292 255 I C -0.552 175.802 176.117 0.395 0.000 1.100 255 I CA -0.477 61.014 61.300 0.318 0.000 1.043 255 I CB 1.912 40.119 38.000 0.346 0.000 1.239 255 I HN 0.987 nan 8.210 nan 0.000 0.420 256 A N 6.313 129.324 122.820 0.319 0.000 2.606 256 A HA 0.783 5.103 4.320 -0.000 0.000 0.293 256 A C -1.325 176.348 177.584 0.147 0.000 1.082 256 A CA -0.457 51.716 52.037 0.226 0.000 0.685 256 A CB 1.658 20.877 19.000 0.366 0.000 1.284 256 A HN 0.859 nan 8.150 nan 0.000 0.408 257 V N -1.325 118.510 119.914 -0.132 0.000 3.096 257 V HA 0.727 4.847 4.120 -0.000 0.000 0.319 257 V C 0.192 175.938 176.094 -0.580 0.000 1.103 257 V CA -0.772 61.325 62.300 -0.338 0.000 1.016 257 V CB 1.424 32.946 31.823 -0.501 0.000 1.090 257 V HN 1.021 nan 8.190 nan 0.000 0.449 258 E N 0.932 120.486 120.200 -1.077 0.000 2.324 258 E HA 0.457 4.807 4.350 -0.000 0.000 0.271 258 E C 0.332 176.707 176.600 -0.375 0.000 1.028 258 E CA 0.063 55.918 56.400 -0.909 0.000 0.890 258 E CB 0.799 29.835 29.700 -1.107 0.000 1.004 258 E HN 1.096 nan 8.360 nan 0.000 0.431 259 G N 3.970 112.628 108.800 -0.237 0.000 2.547 259 G HA2 0.200 4.160 3.960 -0.000 0.000 0.291 259 G HA3 0.200 4.160 3.960 -0.000 0.000 0.291 259 G C -1.594 173.191 174.900 -0.192 0.000 1.211 259 G CA -0.961 43.952 45.100 -0.311 0.000 0.950 259 G HN 0.551 nan 8.290 nan 0.000 0.504 260 P HA 0.136 nan 4.420 nan 0.000 0.224 260 P C 0.791 178.111 177.300 0.034 0.000 1.157 260 P CA 1.292 64.327 63.100 -0.109 0.000 0.799 260 P CB 0.390 31.887 31.700 -0.339 0.000 0.809 261 G N -0.790 108.003 108.800 -0.011 0.000 2.674 261 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 261 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 261 G C -0.005 174.997 174.900 0.169 0.000 1.195 261 G CA -0.446 44.693 45.100 0.064 0.000 0.776 261 G HN -0.004 nan 8.290 nan 0.000 0.654 262 W N 0.941 122.322 121.300 0.134 0.000 2.278 262 W HA -0.169 4.491 4.660 -0.000 0.000 0.339 262 W C 2.959 179.671 176.519 0.322 0.000 1.348 262 W CA 3.023 60.474 57.345 0.177 0.000 1.289 262 W CB -0.493 29.015 29.460 0.080 0.000 1.124 262 W HN 1.166 nan 8.180 nan 0.000 0.469 263 A N -1.489 121.673 122.820 0.569 0.000 2.125 263 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 263 A C 0.904 178.672 177.584 0.306 0.000 1.156 263 A CA 0.879 53.181 52.037 0.441 0.000 0.671 263 A CB -0.940 18.238 19.000 0.296 0.000 0.794 263 A HN 0.322 nan 8.150 nan 0.000 0.459 264 H N 0.070 119.281 119.070 0.235 0.000 2.803 264 H HA 0.159 4.715 4.556 -0.000 0.000 0.330 264 H C -1.771 173.643 175.328 0.145 0.000 1.057 264 H CA -1.616 54.529 56.048 0.161 0.000 1.458 264 H CB 1.244 31.085 29.762 0.132 0.000 1.470 264 H HN 0.042 nan 8.280 nan 0.000 0.560 265 P HA -0.112 nan 4.420 nan 0.000 0.219 265 P C 0.861 178.337 177.300 0.295 0.000 1.146 265 P CA 0.883 64.082 63.100 0.166 0.000 0.808 265 P CB 0.429 32.151 31.700 0.036 0.000 0.779 266 D N -1.167 119.555 120.400 0.538 0.000 2.263 266 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 266 D C 1.610 177.975 176.300 0.109 0.000 0.971 266 D CA 0.680 54.844 54.000 0.274 0.000 0.867 266 D CB -0.743 40.147 40.800 0.150 0.000 0.929 266 D HN 0.166 nan 8.370 nan 0.000 0.492 267 N N 0.154 118.932 118.700 0.131 0.000 2.272 267 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 267 N C 1.834 177.407 175.510 0.106 0.000 1.014 267 N CA 0.411 53.504 53.050 0.072 0.000 0.870 267 N CB 0.129 38.707 38.487 0.151 0.000 0.975 267 N HN 0.149 nan 8.380 nan 0.000 0.433 268 V N 1.397 121.411 119.914 0.166 0.000 2.323 268 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 268 V C 2.464 178.626 176.094 0.114 0.000 1.041 268 V CA 1.700 64.097 62.300 0.162 0.000 1.025 268 V CB -0.830 31.122 31.823 0.215 0.000 0.656 268 V HN 0.248 nan 8.190 nan 0.000 0.451 269 A N -0.372 122.515 122.820 0.112 0.000 1.969 269 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 269 A C 2.199 179.836 177.584 0.087 0.000 1.169 269 A CA 1.485 53.582 52.037 0.100 0.000 0.635 269 A CB -0.480 18.588 19.000 0.112 0.000 0.810 269 A HN 0.509 nan 8.150 nan 0.000 0.445 270 L N -0.892 120.365 121.223 0.057 0.000 2.109 270 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 270 L C 2.760 179.664 176.870 0.056 0.000 1.086 270 L CA 0.899 55.761 54.840 0.036 0.000 0.760 270 L CB -0.415 41.584 42.059 -0.099 0.000 0.910 270 L HN 0.382 nan 8.230 nan 0.000 0.437 271 Q N -0.473 119.356 119.800 0.047 0.000 2.172 271 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 271 Q C 2.415 178.453 176.000 0.064 0.000 0.964 271 Q CA 1.118 56.950 55.803 0.049 0.000 0.855 271 Q CB -0.227 28.525 28.738 0.023 0.000 0.918 271 Q HN 0.378 nan 8.270 nan 0.000 0.444 272 V N 1.196 121.151 119.914 0.068 0.000 2.358 272 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 272 V C 2.386 178.525 176.094 0.075 0.000 1.047 272 V CA 1.756 64.096 62.300 0.067 0.000 1.035 272 V CB -0.986 30.879 31.823 0.069 0.000 0.658 272 V HN 0.307 nan 8.190 nan 0.000 0.452 273 A N 0.319 123.193 122.820 0.089 0.000 1.877 273 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 273 A C 2.046 179.699 177.584 0.114 0.000 1.186 273 A CA 2.084 54.182 52.037 0.100 0.000 0.620 273 A CB -0.694 18.385 19.000 0.132 0.000 0.822 273 A HN 0.568 nan 8.150 nan 0.000 0.443 274 N N 0.337 119.116 118.700 0.131 0.000 2.223 274 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 274 N C 1.751 177.347 175.510 0.143 0.000 1.016 274 N CA 1.417 54.560 53.050 0.156 0.000 0.863 274 N CB -0.497 38.081 38.487 0.153 0.000 0.983 274 N HN 0.475 nan 8.380 nan 0.000 0.429 275 A N 0.627 123.513 122.820 0.110 0.000 1.969 275 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 275 A C 2.251 179.876 177.584 0.069 0.000 1.169 275 A CA 0.660 52.753 52.037 0.093 0.000 0.635 275 A CB -0.485 18.557 19.000 0.069 0.000 0.810 275 A HN 0.211 nan 8.150 nan 0.000 0.445 276 I N -0.425 120.184 120.570 0.065 0.000 2.226 276 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 276 I C 2.206 178.352 176.117 0.049 0.000 1.100 276 I CA 1.320 62.647 61.300 0.045 0.000 1.374 276 I CB -0.262 37.760 38.000 0.037 0.000 1.057 276 I HN 0.284 nan 8.210 nan 0.000 0.413 277 I N -0.036 120.579 120.570 0.074 0.000 2.353 277 I HA -0.027 4.143 4.170 -0.000 0.000 0.248 277 I C 1.630 177.865 176.117 0.198 0.000 1.119 277 I CA 0.782 62.131 61.300 0.082 0.000 1.417 277 I CB -0.805 37.230 38.000 0.058 0.000 1.078 277 I HN 0.454 nan 8.210 nan 0.000 0.421 278 G N 0.889 109.799 108.800 0.184 0.000 2.569 278 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.259 278 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.259 278 G C -0.296 174.748 174.900 0.241 0.000 1.263 278 G CA 0.423 45.596 45.100 0.121 0.000 0.928 278 G HN 0.709 nan 8.290 nan 0.000 0.572 279 H N -2.572 116.531 119.070 0.054 0.000 2.941 279 H HA 0.846 5.402 4.556 -0.000 0.000 0.344 279 H C -0.766 174.205 175.328 -0.595 0.000 1.235 279 H CA -0.752 55.114 56.048 -0.304 0.000 1.149 279 H CB 1.740 31.492 29.762 -0.016 0.000 1.885 279 H HN 1.677 nan 8.280 nan 0.000 0.558 280 Y N 0.467 120.192 120.300 -0.959 0.000 2.583 280 Y HA 0.392 4.942 4.550 -0.000 0.000 0.330 280 Y C -2.443 172.855 175.900 -1.004 0.000 1.185 280 Y CA -0.761 56.640 58.100 -1.166 0.000 1.107 280 Y CB 1.836 39.673 38.460 -1.039 0.000 1.344 280 Y HN 1.206 nan 8.280 nan 0.000 0.463 281 D N 1.284 120.289 120.400 -2.326 0.000 2.609 281 D HA 0.225 4.865 4.640 -0.000 0.000 0.239 281 D C 0.608 176.087 176.300 -1.369 0.000 1.229 281 D CA -0.189 52.984 54.000 -1.378 0.000 0.808 281 D CB 0.807 41.236 40.800 -0.619 0.000 1.448 281 D HN 0.814 nan 8.370 nan 0.000 0.433 282 C N -0.083 118.838 119.300 -0.631 0.000 2.399 282 C HA -0.028 4.432 4.460 -0.000 0.000 0.296 282 C C 1.810 176.705 174.990 -0.158 0.000 1.415 282 C CA 1.193 60.049 59.018 -0.270 0.000 1.798 282 C CB -2.155 25.534 27.740 -0.086 0.000 1.802 282 C HN 0.723 nan 8.230 nan 0.000 0.549 283 T N -5.235 109.227 114.554 -0.152 0.000 3.069 283 T HA 0.208 4.558 4.350 -0.000 0.000 0.252 283 T C 0.172 174.949 174.700 0.129 0.000 1.053 283 T CA -0.166 61.937 62.100 0.006 0.000 0.964 283 T CB -0.490 68.395 68.868 0.029 0.000 1.005 283 T HN 0.450 nan 8.240 nan 0.000 0.532 284 Y N 1.852 122.046 120.300 -0.177 0.000 2.497 284 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 284 Y C 1.765 177.662 175.900 -0.004 0.000 1.199 284 Y CA -0.476 57.573 58.100 -0.085 0.000 1.425 284 Y CB 0.496 38.904 38.460 -0.086 0.000 1.291 284 Y HN 0.197 nan 8.280 nan 0.000 0.562 285 G N 1.475 110.352 108.800 0.128 0.000 2.623 285 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.214 285 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.214 285 G C 1.663 176.623 174.900 0.099 0.000 1.138 285 G CA 0.541 45.693 45.100 0.087 0.000 0.794 285 G HN 0.886 nan 8.290 nan 0.000 0.535 286 G N 0.490 109.370 108.800 0.133 0.000 2.422 286 G HA2 0.259 4.219 3.960 -0.000 0.000 0.218 286 G HA3 0.259 4.219 3.960 -0.000 0.000 0.218 286 G C 1.495 176.438 174.900 0.072 0.000 1.140 286 G CA 0.881 46.054 45.100 0.123 0.000 0.775 286 G HN 1.106 nan 8.290 nan 0.000 0.545 287 G N 0.481 109.351 108.800 0.116 0.000 2.660 287 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.321 287 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.321 287 G C 1.597 176.451 174.900 -0.077 0.000 1.246 287 G CA 1.991 47.108 45.100 0.029 0.000 1.000 287 G HN 1.349 nan 8.290 nan 0.000 0.550 288 A N -0.926 121.762 122.820 -0.220 0.000 2.121 288 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 288 A C 1.805 179.315 177.584 -0.122 0.000 1.154 288 A CA 2.084 53.993 52.037 -0.214 0.000 0.679 288 A CB -0.490 18.354 19.000 -0.259 0.000 0.795 288 A HN 0.829 nan 8.150 nan 0.000 0.458 289 H N -1.131 117.947 119.070 0.013 0.000 2.539 289 H HA 0.336 4.892 4.556 -0.000 0.000 0.269 289 H C -0.046 175.290 175.328 0.014 0.000 0.980 289 H CA -0.699 55.355 56.048 0.010 0.000 1.152 289 H CB 0.074 29.844 29.762 0.013 0.000 1.407 289 H HN 0.312 nan 8.280 nan 0.000 0.564 290 L N 0.973 122.261 121.223 0.108 0.000 2.543 290 L HA -0.096 4.244 4.340 -0.000 0.000 0.285 290 L C 1.252 178.155 176.870 0.055 0.000 1.236 290 L CA -0.090 54.801 54.840 0.085 0.000 0.871 290 L CB 0.759 42.869 42.059 0.085 0.000 1.121 290 L HN 0.265 nan 8.230 nan 0.000 0.501 291 S N 0.578 116.304 115.700 0.043 0.000 2.368 291 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 291 S C 0.996 175.604 174.600 0.013 0.000 1.029 291 S CA 0.766 58.980 58.200 0.024 0.000 0.988 291 S CB -0.041 63.169 63.200 0.016 0.000 0.838 291 S HN 0.732 nan 8.310 nan 0.000 0.462 292 S N 2.256 117.969 115.700 0.022 0.000 2.516 292 S HA 0.123 4.593 4.470 -0.000 0.000 0.282 292 S C -1.789 172.804 174.600 -0.012 0.000 1.286 292 S CA -1.486 56.725 58.200 0.020 0.000 1.066 292 S CB 0.800 64.046 63.200 0.078 0.000 0.884 292 S HN -0.021 nan 8.310 nan 0.000 0.491 293 P HA -0.101 nan 4.420 nan 0.000 0.215 293 P C 1.575 178.799 177.300 -0.125 0.000 1.153 293 P CA 0.448 63.499 63.100 -0.082 0.000 0.853 293 P CB 0.063 31.705 31.700 -0.098 0.000 0.788 294 L N -0.182 120.943 121.223 -0.163 0.000 2.012 294 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 294 L C 2.214 178.992 176.870 -0.154 0.000 1.073 294 L CA 2.207 56.880 54.840 -0.278 0.000 0.748 294 L CB -1.621 40.135 42.059 -0.505 0.000 0.891 294 L HN -0.115 nan 8.230 nan 0.000 0.431 295 A N -0.947 121.907 122.820 0.057 0.000 1.877 295 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 295 A C 2.474 179.900 177.584 -0.263 0.000 1.186 295 A CA 2.277 54.305 52.037 -0.014 0.000 0.620 295 A CB -1.173 17.874 19.000 0.078 0.000 0.822 295 A HN 0.668 nan 8.150 nan 0.000 0.443 296 S N -0.100 115.517 115.700 -0.139 0.000 2.383 296 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 296 S C 1.791 176.292 174.600 -0.164 0.000 1.026 296 S CA 1.372 59.490 58.200 -0.136 0.000 0.981 296 S CB -0.514 62.648 63.200 -0.062 0.000 0.818 296 S HN 0.319 nan 8.310 nan 0.000 0.472 297 I N 3.049 123.523 120.570 -0.161 0.000 2.252 297 I HA -0.032 4.138 4.170 -0.000 0.000 0.245 297 I C 3.071 179.073 176.117 -0.191 0.000 1.102 297 I CA 1.032 62.240 61.300 -0.155 0.000 1.385 297 I CB -2.044 35.864 38.000 -0.153 0.000 1.064 297 I HN 0.415 nan 8.210 nan 0.000 0.414 298 A N 1.012 123.679 122.820 -0.256 0.000 1.883 298 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 298 A C 2.580 179.989 177.584 -0.292 0.000 1.186 298 A CA 2.259 54.128 52.037 -0.280 0.000 0.624 298 A CB -0.839 17.976 19.000 -0.309 0.000 0.822 298 A HN 0.413 nan 8.150 nan 0.000 0.444 299 A N -0.494 122.072 122.820 -0.422 0.000 1.873 299 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 299 A C 2.483 179.998 177.584 -0.115 0.000 1.186 299 A CA 2.570 54.458 52.037 -0.248 0.000 0.616 299 A CB -1.394 17.464 19.000 -0.237 0.000 0.823 299 A HN 0.813 nan 8.150 nan 0.000 0.442 300 T N -2.359 112.120 114.554 -0.125 0.000 2.904 300 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 300 T C 1.265 175.921 174.700 -0.073 0.000 1.059 300 T CA 1.418 63.466 62.100 -0.087 0.000 1.137 300 T CB -0.405 68.414 68.868 -0.083 0.000 0.879 300 T HN 0.405 nan 8.240 nan 0.000 0.467 301 N N 0.995 119.642 118.700 -0.088 0.000 2.280 301 N HA 0.093 4.833 4.740 -0.000 0.000 0.192 301 N C -0.270 175.199 175.510 -0.068 0.000 1.109 301 N CA 0.028 53.032 53.050 -0.078 0.000 0.855 301 N CB 0.224 38.656 38.487 -0.092 0.000 0.974 301 N HN 0.294 nan 8.380 nan 0.000 0.482 302 K N 0.737 121.103 120.400 -0.057 0.000 3.077 302 K HA -0.162 4.158 4.320 -0.000 0.000 0.264 302 K C 0.832 177.410 176.600 -0.037 0.000 1.008 302 K CA 0.246 56.518 56.287 -0.026 0.000 0.740 302 K CB -1.987 30.504 32.500 -0.016 0.000 1.273 302 K HN 0.363 nan 8.250 nan 0.000 0.477 303 L N -1.455 119.727 121.223 -0.069 0.000 2.395 303 L HA -0.030 4.310 4.340 -0.000 0.000 0.218 303 L C 1.384 178.216 176.870 -0.062 0.000 1.130 303 L CA 0.885 55.669 54.840 -0.093 0.000 0.826 303 L CB -0.054 41.909 42.059 -0.160 0.000 0.941 303 L HN 0.578 nan 8.230 nan 0.000 0.451 304 C N -4.430 114.877 119.300 0.011 0.000 3.312 304 C HA 0.300 4.760 4.460 -0.000 0.000 0.332 304 C C 0.976 176.047 174.990 0.134 0.000 1.340 304 C CA -0.859 58.203 59.018 0.072 0.000 1.265 304 C CB 1.872 29.666 27.740 0.090 0.000 1.563 304 C HN 0.118 nan 8.230 nan 0.000 0.471 305 Q N 1.111 120.966 119.800 0.092 0.000 2.250 305 Q HA 0.206 4.546 4.340 -0.000 0.000 0.200 305 Q C 0.893 176.888 176.000 -0.008 0.000 0.941 305 Q CA 1.622 57.450 55.803 0.042 0.000 0.872 305 Q CB 0.359 29.100 28.738 0.006 0.000 0.965 305 Q HN 1.093 nan 8.270 nan 0.000 0.480 306 S N -0.788 114.944 115.700 0.052 0.000 2.595 306 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 306 S C -1.159 173.557 174.600 0.193 0.000 1.145 306 S CA -1.003 57.193 58.200 -0.006 0.000 0.825 306 S CB 1.359 64.504 63.200 -0.093 0.000 1.107 306 S HN 0.225 nan 8.310 nan 0.000 0.461 307 F N -0.953 119.068 119.950 0.118 0.000 2.719 307 F HA 0.842 5.369 4.527 -0.000 0.000 0.309 307 F C -1.796 174.151 175.800 0.245 0.000 1.138 307 F CA -0.773 57.333 58.000 0.176 0.000 0.943 307 F CB 1.191 40.278 39.000 0.146 0.000 1.304 307 F HN 0.984 nan 8.300 nan 0.000 0.445 308 Q N 0.731 120.910 119.800 0.632 0.000 2.386 308 Q HA 0.602 4.942 4.340 -0.000 0.000 0.274 308 Q C -1.628 174.725 176.000 0.587 0.000 1.011 308 Q CA -0.954 55.167 55.803 0.530 0.000 0.867 308 Q CB 2.299 31.303 28.738 0.445 0.000 1.409 308 Q HN 0.903 nan 8.270 nan 0.000 0.395 309 T N -0.349 114.483 114.554 0.463 0.000 2.918 309 T HA 0.824 5.174 4.350 -0.000 0.000 0.283 309 T C -0.244 174.624 174.700 0.281 0.000 1.001 309 T CA -0.472 61.789 62.100 0.268 0.000 1.041 309 T CB 0.549 69.573 68.868 0.260 0.000 1.028 309 T HN 0.587 nan 8.240 nan 0.000 0.511 310 F N -1.332 118.802 119.950 0.306 0.000 2.668 310 F HA 0.768 5.295 4.527 -0.000 0.000 0.309 310 F C -1.185 174.690 175.800 0.125 0.000 1.117 310 F CA -1.641 56.477 58.000 0.198 0.000 0.951 310 F CB 1.457 40.589 39.000 0.221 0.000 1.323 310 F HN 0.563 nan 8.300 nan 0.000 0.451 311 N N 1.811 120.694 118.700 0.305 0.000 2.727 311 N HA 0.420 5.160 4.740 -0.000 0.000 0.252 311 N C -1.832 173.677 175.510 -0.002 0.000 1.283 311 N CA -0.261 52.855 53.050 0.110 0.000 0.782 311 N CB 0.534 39.013 38.487 -0.013 0.000 1.199 311 N HN 0.719 nan 8.380 nan 0.000 0.520 312 I N 2.193 122.786 120.570 0.038 0.000 2.379 312 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 312 I C -0.036 175.759 176.117 -0.537 0.000 1.063 312 I CA -0.461 60.693 61.300 -0.244 0.000 1.351 312 I CB 0.389 38.308 38.000 -0.136 0.000 1.410 312 I HN 0.322 nan 8.210 nan 0.000 0.505 313 C N 6.314 125.061 119.300 -0.922 0.000 2.376 313 C HA 0.640 5.100 4.460 -0.000 0.000 0.335 313 C C -0.173 173.917 174.990 -1.499 0.000 1.229 313 C CA -0.558 57.741 59.018 -1.198 0.000 1.867 313 C CB 0.456 27.295 27.740 -1.502 0.000 2.319 313 C HN 0.528 nan 8.230 nan 0.000 0.515 314 Y N -0.177 119.812 120.300 -0.519 0.000 2.693 314 Y HA 0.573 5.123 4.550 -0.000 0.000 0.331 314 Y C 1.168 177.128 175.900 0.101 0.000 1.092 314 Y CA -0.313 57.703 58.100 -0.140 0.000 1.131 314 Y CB 0.441 38.823 38.460 -0.129 0.000 1.318 314 Y HN 0.685 nan 8.280 nan 0.000 0.510 315 A N 0.149 123.236 122.820 0.444 0.000 1.870 315 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 315 A C 0.900 178.643 177.584 0.264 0.000 1.224 315 A CA 2.704 54.964 52.037 0.373 0.000 0.650 315 A CB -0.598 18.534 19.000 0.220 0.000 0.836 315 A HN 0.772 nan 8.150 nan 0.000 0.454 316 D N -1.850 118.656 120.400 0.175 0.000 2.650 316 D HA 0.293 4.933 4.640 -0.000 0.000 0.265 316 D C -0.048 176.335 176.300 0.138 0.000 1.339 316 D CA 0.557 54.651 54.000 0.156 0.000 0.816 316 D CB 0.736 41.614 40.800 0.130 0.000 1.091 316 D HN 0.390 nan 8.370 nan 0.000 0.483 317 T N -1.487 113.149 114.554 0.137 0.000 2.658 317 T HA 0.623 4.973 4.350 -0.000 0.000 0.305 317 T C -1.210 173.595 174.700 0.174 0.000 1.551 317 T CA -0.206 61.997 62.100 0.172 0.000 0.985 317 T CB 1.723 70.742 68.868 0.252 0.000 1.731 317 T HN 0.184 nan 8.240 nan 0.000 0.486 318 G N 0.077 109.055 108.800 0.297 0.000 2.349 318 G HA2 0.513 4.473 3.960 -0.000 0.000 0.294 318 G HA3 0.513 4.473 3.960 -0.000 0.000 0.294 318 G C -2.342 172.739 174.900 0.301 0.000 1.380 318 G CA -0.754 44.484 45.100 0.231 0.000 0.811 318 G HN 0.794 nan 8.290 nan 0.000 0.519 319 L N 0.507 121.860 121.223 0.216 0.000 2.319 319 L HA 0.633 4.973 4.340 -0.000 0.000 0.281 319 L C -0.917 176.107 176.870 0.256 0.000 1.005 319 L CA -0.840 54.158 54.840 0.263 0.000 0.828 319 L CB 1.747 43.998 42.059 0.321 0.000 1.227 319 L HN 0.443 nan 8.230 nan 0.000 0.415 320 L N 3.589 124.841 121.223 0.048 0.000 2.316 320 L HA 0.943 5.283 4.340 -0.000 0.000 0.280 320 L C -0.056 176.704 176.870 -0.184 0.000 1.006 320 L CA 0.424 55.191 54.840 -0.122 0.000 0.836 320 L CB 1.165 42.977 42.059 -0.412 0.000 1.221 320 L HN 0.664 nan 8.230 nan 0.000 0.418 321 G N 2.969 111.525 108.800 -0.407 0.000 2.565 321 G HA2 0.765 4.725 3.960 -0.000 0.000 0.142 321 G HA3 0.765 4.725 3.960 -0.000 0.000 0.142 321 G C -1.768 172.769 174.900 -0.605 0.000 1.181 321 G CA 0.077 45.007 45.100 -0.283 0.000 1.066 321 G HN 1.062 nan 8.290 nan 0.000 0.530 322 A N -0.857 121.782 122.820 -0.301 0.000 2.610 322 A HA 0.792 5.112 4.320 -0.000 0.000 0.291 322 A C -1.567 176.315 177.584 0.496 0.000 1.086 322 A CA -0.255 51.811 52.037 0.048 0.000 0.677 322 A CB 1.576 20.695 19.000 0.199 0.000 1.278 322 A HN 1.455 nan 8.150 nan 0.000 0.414 323 H N 0.436 119.829 119.070 0.538 0.000 2.679 323 H HA 0.744 5.300 4.556 -0.000 0.000 0.360 323 H C -1.952 173.611 175.328 0.393 0.000 1.105 323 H CA -0.596 55.687 56.048 0.392 0.000 1.196 323 H CB 1.546 31.635 29.762 0.545 0.000 1.636 323 H HN 0.897 nan 8.280 nan 0.000 0.531 324 F N 1.880 121.573 119.950 -0.430 0.000 2.645 324 F HA 0.610 5.137 4.527 -0.000 0.000 0.310 324 F C -2.082 173.409 175.800 -0.514 0.000 1.102 324 F CA -1.026 56.773 58.000 -0.336 0.000 0.952 324 F CB 1.008 39.963 39.000 -0.075 0.000 1.326 324 F HN 0.137 nan 8.300 nan 0.000 0.456 325 V N 2.163 121.994 119.914 -0.138 0.000 2.444 325 V HA 0.687 4.807 4.120 -0.000 0.000 0.294 325 V C -0.257 175.855 176.094 0.031 0.000 1.022 325 V CA -0.534 61.606 62.300 -0.267 0.000 0.850 325 V CB 1.027 32.602 31.823 -0.413 0.000 0.992 325 V HN 1.310 nan 8.190 nan 0.000 0.426 326 C N 1.355 120.708 119.300 0.087 0.000 3.332 326 C HA 0.764 5.224 4.460 -0.000 0.000 0.329 326 C C -0.367 174.677 174.990 0.091 0.000 1.434 326 C CA -0.969 58.112 59.018 0.105 0.000 1.314 326 C CB 1.289 29.114 27.740 0.142 0.000 1.664 326 C HN 0.808 nan 8.230 nan 0.000 0.457 327 D N -0.583 119.862 120.400 0.074 0.000 2.368 327 D HA 0.204 4.844 4.640 -0.000 0.000 0.240 327 D C 1.419 177.789 176.300 0.116 0.000 1.169 327 D CA 0.645 54.705 54.000 0.100 0.000 0.906 327 D CB 0.603 41.438 40.800 0.059 0.000 1.187 327 D HN 0.867 nan 8.370 nan 0.000 0.435 328 H N 1.225 120.308 119.070 0.021 0.000 2.489 328 H HA -0.075 4.481 4.556 -0.000 0.000 0.293 328 H C 1.117 176.457 175.328 0.020 0.000 1.066 328 H CA 0.936 56.999 56.048 0.024 0.000 1.305 328 H CB 0.018 29.789 29.762 0.014 0.000 1.386 328 H HN 0.262 nan 8.280 nan 0.000 0.551 329 M N 0.570 119.870 119.600 -0.499 0.000 2.495 329 M HA 0.154 4.634 4.480 -0.000 0.000 0.237 329 M C 0.904 177.098 176.300 -0.177 0.000 1.131 329 M CA 0.345 55.411 55.300 -0.390 0.000 1.032 329 M CB 0.200 32.539 32.600 -0.435 0.000 1.513 329 M HN 0.294 nan 8.290 nan 0.000 0.488 330 S N -0.349 115.289 115.700 -0.104 0.000 2.559 330 S HA 0.285 4.755 4.470 -0.000 0.000 0.226 330 S C 1.735 176.299 174.600 -0.060 0.000 1.000 330 S CA -0.258 57.892 58.200 -0.084 0.000 0.948 330 S CB 0.509 63.665 63.200 -0.073 0.000 0.870 330 S HN 0.358 nan 8.310 nan 0.000 0.497 331 I N 2.001 122.584 120.570 0.022 0.000 2.163 331 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 331 I C 2.398 178.536 176.117 0.034 0.000 1.085 331 I CA 1.652 63.025 61.300 0.122 0.000 1.347 331 I CB -0.389 37.718 38.000 0.178 0.000 1.044 331 I HN 0.234 nan 8.210 nan 0.000 0.408 332 D N 1.054 121.452 120.400 -0.003 0.000 2.104 332 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 332 D C 1.792 178.060 176.300 -0.054 0.000 0.994 332 D CA 1.509 55.496 54.000 -0.021 0.000 0.830 332 D CB -0.001 40.773 40.800 -0.043 0.000 0.959 332 D HN 0.215 nan 8.370 nan 0.000 0.452 333 D N -0.583 119.755 120.400 -0.103 0.000 2.117 333 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 333 D C 2.085 178.292 176.300 -0.155 0.000 0.987 333 D CA 0.678 54.609 54.000 -0.115 0.000 0.829 333 D CB -0.176 40.538 40.800 -0.143 0.000 0.961 333 D HN 0.266 nan 8.370 nan 0.000 0.460 334 M N -0.013 119.401 119.600 -0.309 0.000 2.086 334 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 334 M C 2.238 178.188 176.300 -0.582 0.000 1.067 334 M CA 0.967 55.900 55.300 -0.613 0.000 1.116 334 M CB -0.811 31.085 32.600 -1.174 0.000 1.348 334 M HN 0.069 nan 8.290 nan 0.000 0.407 335 M N -0.207 119.179 119.600 -0.357 0.000 2.108 335 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 335 M C 1.975 178.155 176.300 -0.199 0.000 1.066 335 M CA 1.674 56.863 55.300 -0.185 0.000 1.107 335 M CB -0.874 31.734 32.600 0.013 0.000 1.356 335 M HN 0.179 nan 8.290 nan 0.000 0.406 336 F N -0.331 119.468 119.950 -0.252 0.000 2.069 336 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 336 F C 1.874 177.507 175.800 -0.277 0.000 1.113 336 F CA 2.056 59.919 58.000 -0.228 0.000 1.214 336 F CB -0.656 38.232 39.000 -0.187 0.000 0.978 336 F HN -0.004 nan 8.300 nan 0.000 0.474 337 V N 0.453 120.215 119.914 -0.254 0.000 2.358 337 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 337 V C 2.315 178.080 176.094 -0.549 0.000 1.047 337 V CA 1.608 63.675 62.300 -0.389 0.000 1.035 337 V CB -0.881 30.772 31.823 -0.283 0.000 0.658 337 V HN 0.467 nan 8.190 nan 0.000 0.452 338 L N 0.301 121.146 121.223 -0.630 0.000 1.989 338 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 338 L C 2.443 178.725 176.870 -0.980 0.000 1.071 338 L CA 2.036 56.365 54.840 -0.852 0.000 0.749 338 L CB -0.820 40.719 42.059 -0.865 0.000 0.890 338 L HN 0.330 nan 8.230 nan 0.000 0.431 339 Q N -0.686 118.674 119.800 -0.734 0.000 2.167 339 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 339 Q C 2.094 177.854 176.000 -0.400 0.000 0.970 339 Q CA 1.151 56.664 55.803 -0.484 0.000 0.855 339 Q CB -0.506 28.070 28.738 -0.271 0.000 0.911 339 Q HN 0.733 nan 8.270 nan 0.000 0.438 340 G N 0.731 109.206 108.800 -0.542 0.000 2.442 340 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 340 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 340 G C 1.414 176.118 174.900 -0.326 0.000 1.141 340 G CA 0.505 45.318 45.100 -0.480 0.000 0.763 340 G HN 0.177 nan 8.290 nan 0.000 0.554 341 Q N -0.418 119.152 119.800 -0.384 0.000 2.119 341 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 341 Q C 2.407 178.300 176.000 -0.178 0.000 0.972 341 Q CA 0.746 56.373 55.803 -0.293 0.000 0.847 341 Q CB -0.354 28.166 28.738 -0.363 0.000 0.903 341 Q HN 0.676 nan 8.270 nan 0.000 0.433 342 W N 0.332 121.427 121.300 -0.342 0.000 2.358 342 W HA -0.069 4.591 4.660 -0.000 0.000 0.303 342 W C 1.986 178.341 176.519 -0.273 0.000 1.208 342 W CA 0.705 57.771 57.345 -0.465 0.000 1.274 342 W CB -0.628 28.454 29.460 -0.630 0.000 1.138 342 W HN 0.187 nan 8.180 nan 0.000 0.515 343 M N -0.440 119.194 119.600 0.056 0.000 2.175 343 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 343 M C 2.069 178.384 176.300 0.026 0.000 1.063 343 M CA 1.305 56.651 55.300 0.077 0.000 1.119 343 M CB -1.561 31.065 32.600 0.043 0.000 1.377 343 M HN 0.048 nan 8.290 nan 0.000 0.415 344 R N 0.499 120.979 120.500 -0.034 0.000 2.096 344 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 344 R C 2.165 178.453 176.300 -0.019 0.000 1.127 344 R CA 1.122 57.199 56.100 -0.039 0.000 0.968 344 R CB -0.141 30.116 30.300 -0.071 0.000 0.861 344 R HN 0.332 nan 8.270 nan 0.000 0.440 345 L N -0.394 120.821 121.223 -0.014 0.000 2.093 345 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 345 L C 2.616 179.498 176.870 0.021 0.000 1.085 345 L CA 0.954 55.796 54.840 0.003 0.000 0.755 345 L CB -0.391 41.671 42.059 0.005 0.000 0.904 345 L HN 0.387 nan 8.230 nan 0.000 0.435 346 C N -0.484 118.837 119.300 0.035 0.000 2.429 346 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 346 C C 2.957 177.934 174.990 -0.021 0.000 1.262 346 C CA 1.627 60.670 59.018 0.042 0.000 1.733 346 C CB -0.873 26.933 27.740 0.109 0.000 2.010 346 C HN 0.680 nan 8.230 nan 0.000 0.483 347 T N -3.176 111.363 114.554 -0.025 0.000 3.023 347 T HA 0.073 4.423 4.350 -0.000 0.000 0.249 347 T C 0.978 175.660 174.700 -0.031 0.000 1.050 347 T CA 1.051 63.121 62.100 -0.050 0.000 1.088 347 T CB -0.050 68.790 68.868 -0.047 0.000 0.946 347 T HN 0.376 nan 8.240 nan 0.000 0.480 348 S N 0.873 116.562 115.700 -0.019 0.000 3.073 348 S HA 0.671 5.141 4.470 -0.000 0.000 0.252 348 S C 0.431 175.025 174.600 -0.010 0.000 0.953 348 S CA -0.501 57.690 58.200 -0.016 0.000 1.105 348 S CB 0.343 63.532 63.200 -0.018 0.000 1.070 348 S HN 0.785 nan 8.310 nan 0.000 0.574 349 A N 2.638 125.457 122.820 -0.003 0.000 2.565 349 A HA 0.449 4.769 4.320 -0.000 0.000 0.237 349 A C 0.908 178.494 177.584 0.003 0.000 1.053 349 A CA 0.443 52.482 52.037 0.003 0.000 0.755 349 A CB -0.132 18.878 19.000 0.016 0.000 0.980 349 A HN 0.523 nan 8.150 nan 0.000 0.506 350 T N -0.276 114.279 114.554 0.002 0.000 2.945 350 T HA 0.469 4.819 4.350 -0.000 0.000 0.286 350 T C 0.702 175.406 174.700 0.007 0.000 1.025 350 T CA -0.544 61.557 62.100 0.002 0.000 1.039 350 T CB 1.214 70.081 68.868 -0.002 0.000 1.068 350 T HN 0.584 nan 8.240 nan 0.000 0.497 351 E N 1.131 121.335 120.200 0.007 0.000 2.077 351 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 351 E C 2.464 179.070 176.600 0.010 0.000 0.989 351 E CA 1.747 58.154 56.400 0.011 0.000 0.800 351 E CB -0.602 29.104 29.700 0.010 0.000 0.746 351 E HN 0.857 nan 8.360 nan 0.000 0.452 352 S N 1.414 117.117 115.700 0.006 0.000 2.382 352 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 352 S C 1.978 176.581 174.600 0.005 0.000 1.027 352 S CA 1.537 59.739 58.200 0.004 0.000 0.991 352 S CB -0.391 62.809 63.200 0.000 0.000 0.823 352 S HN 0.475 nan 8.310 nan 0.000 0.469 353 E N 0.831 121.034 120.200 0.006 0.000 2.158 353 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 353 E C 1.895 178.504 176.600 0.015 0.000 0.982 353 E CA 0.990 57.395 56.400 0.007 0.000 0.823 353 E CB -0.471 29.232 29.700 0.004 0.000 0.766 353 E HN 0.443 nan 8.360 nan 0.000 0.468 354 V N 1.424 121.349 119.914 0.018 0.000 2.515 354 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 354 V C 2.335 178.444 176.094 0.026 0.000 1.058 354 V CA 1.352 63.667 62.300 0.027 0.000 1.064 354 V CB -0.378 31.463 31.823 0.030 0.000 0.675 354 V HN 0.269 nan 8.190 nan 0.000 0.461 355 L N 0.460 121.694 121.223 0.019 0.000 2.093 355 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 355 L C 2.482 179.358 176.870 0.010 0.000 1.085 355 L CA 1.980 56.830 54.840 0.016 0.000 0.755 355 L CB -0.777 41.288 42.059 0.011 0.000 0.904 355 L HN 0.213 nan 8.230 nan 0.000 0.435 356 R N -0.766 119.739 120.500 0.009 0.000 2.075 356 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 356 R C 2.198 178.504 176.300 0.010 0.000 1.126 356 R CA 1.330 57.433 56.100 0.004 0.000 0.963 356 R CB -0.766 29.537 30.300 0.004 0.000 0.858 356 R HN 0.510 nan 8.270 nan 0.000 0.435 357 G N 1.018 109.830 108.800 0.020 0.000 2.446 357 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 357 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 357 G C 1.231 176.149 174.900 0.030 0.000 1.168 357 G CA 0.976 46.095 45.100 0.030 0.000 0.771 357 G HN 0.322 nan 8.290 nan 0.000 0.551 358 K N 0.373 120.791 120.400 0.031 0.000 2.032 358 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 358 K C 2.406 179.016 176.600 0.016 0.000 1.048 358 K CA 1.298 57.606 56.287 0.035 0.000 0.927 358 K CB -0.152 32.373 32.500 0.042 0.000 0.712 358 K HN 0.138 nan 8.250 nan 0.000 0.441 359 N N 0.994 119.692 118.700 -0.004 0.000 2.166 359 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 359 N C 1.828 177.320 175.510 -0.030 0.000 1.019 359 N CA 1.022 54.049 53.050 -0.037 0.000 0.856 359 N CB -0.207 38.252 38.487 -0.046 0.000 0.993 359 N HN 0.128 nan 8.380 nan 0.000 0.426 360 L N 0.149 121.368 121.223 -0.006 0.000 2.017 360 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 360 L C 2.216 179.092 176.870 0.011 0.000 1.073 360 L CA 0.630 55.473 54.840 0.006 0.000 0.745 360 L CB -0.353 41.719 42.059 0.022 0.000 0.894 360 L HN 0.131 nan 8.230 nan 0.000 0.432 361 L N -0.085 121.147 121.223 0.014 0.000 2.046 361 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 361 L C 2.659 179.528 176.870 -0.002 0.000 1.077 361 L CA 1.683 56.527 54.840 0.006 0.000 0.747 361 L CB -0.524 41.545 42.059 0.016 0.000 0.896 361 L HN 0.081 nan 8.230 nan 0.000 0.432 362 R N -0.587 119.918 120.500 0.009 0.000 2.081 362 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 362 R C 2.146 178.447 176.300 0.003 0.000 1.131 362 R CA 1.596 57.711 56.100 0.024 0.000 0.960 362 R CB -0.482 29.799 30.300 -0.032 0.000 0.856 362 R HN 0.506 nan 8.270 nan 0.000 0.436 363 N N 0.341 119.025 118.700 -0.026 0.000 2.188 363 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 363 N C 1.703 177.219 175.510 0.011 0.000 1.018 363 N CA 1.260 54.300 53.050 -0.016 0.000 0.858 363 N CB -0.060 38.411 38.487 -0.026 0.000 0.989 363 N HN 0.217 nan 8.380 nan 0.000 0.426 364 A N 1.491 124.316 122.820 0.009 0.000 1.877 364 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 364 A C 2.197 179.791 177.584 0.016 0.000 1.186 364 A CA 0.996 53.040 52.037 0.011 0.000 0.620 364 A CB -0.698 18.299 19.000 -0.006 0.000 0.822 364 A HN 0.108 nan 8.150 nan 0.000 0.443 365 L N 0.052 121.263 121.223 -0.021 0.000 1.970 365 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 365 L C 2.917 179.813 176.870 0.044 0.000 1.071 365 L CA 2.411 57.226 54.840 -0.041 0.000 0.751 365 L CB -1.016 40.976 42.059 -0.111 0.000 0.889 365 L HN 0.460 nan 8.230 nan 0.000 0.432 366 V N -2.619 117.333 119.914 0.063 0.000 2.358 366 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 366 V C 2.456 178.585 176.094 0.058 0.000 1.047 366 V CA 1.840 64.187 62.300 0.078 0.000 1.035 366 V CB -1.349 30.542 31.823 0.113 0.000 0.658 366 V HN 0.585 nan 8.190 nan 0.000 0.452 367 S N 0.094 115.827 115.700 0.055 0.000 2.423 367 S HA -0.292 4.178 4.470 -0.000 0.000 0.231 367 S C 1.995 176.626 174.600 0.053 0.000 1.014 367 S CA 1.656 59.882 58.200 0.042 0.000 0.965 367 S CB -1.012 62.209 63.200 0.035 0.000 0.785 367 S HN 0.871 nan 8.310 nan 0.000 0.495 368 H N 1.772 120.832 119.070 -0.016 0.000 2.357 368 H HA 0.223 4.779 4.556 -0.000 0.000 0.301 368 H C 1.064 176.382 175.328 -0.016 0.000 1.082 368 H CA 1.326 57.362 56.048 -0.021 0.000 1.342 368 H CB -0.472 29.269 29.762 -0.035 0.000 1.389 368 H HN 0.379 nan 8.280 nan 0.000 0.511 369 L N 1.610 122.755 121.223 -0.130 0.000 2.912 369 L HA 0.070 4.410 4.340 -0.000 0.000 0.246 369 L C -0.321 176.483 176.870 -0.110 0.000 1.371 369 L CA -0.006 54.736 54.840 -0.162 0.000 1.196 369 L CB -0.444 41.596 42.059 -0.031 0.000 1.596 369 L HN 0.296 nan 8.230 nan 0.000 0.429 370 D N 1.250 121.573 120.400 -0.129 0.000 2.460 370 D HA 0.557 5.196 4.640 -0.000 0.000 0.232 370 D C 0.176 176.429 176.300 -0.079 0.000 1.079 370 D CA 0.141 54.097 54.000 -0.072 0.000 0.864 370 D CB 0.966 41.740 40.800 -0.044 0.000 1.048 370 D HN 0.300 nan 8.370 nan 0.000 0.523 371 G N 1.912 110.676 108.800 -0.060 0.000 2.484 371 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.685 371 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.685 371 G C 0.864 175.733 174.900 -0.052 0.000 1.294 371 G CA -0.095 44.976 45.100 -0.048 0.000 0.879 371 G HN 0.521 nan 8.290 nan 0.000 0.646 372 T N -2.223 112.315 114.554 -0.027 0.000 2.833 372 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 372 T C 2.299 176.978 174.700 -0.034 0.000 1.054 372 T CA 2.872 64.960 62.100 -0.020 0.000 1.135 372 T CB -0.454 68.421 68.868 0.011 0.000 0.869 372 T HN 0.790 nan 8.240 nan 0.000 0.466 373 T N 2.842 117.376 114.554 -0.034 0.000 2.737 373 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 373 T C -0.461 174.173 174.700 -0.111 0.000 1.038 373 T CA 1.335 63.398 62.100 -0.063 0.000 1.144 373 T CB -1.220 67.632 68.868 -0.026 0.000 0.866 373 T HN 0.409 nan 8.240 nan 0.000 0.434 374 P HA 0.012 nan 4.420 nan 0.000 0.217 374 P C 1.629 178.818 177.300 -0.185 0.000 1.150 374 P CA 0.511 63.479 63.100 -0.220 0.000 0.832 374 P CB -0.164 31.289 31.700 -0.412 0.000 0.787 375 V N -0.509 119.316 119.914 -0.148 0.000 2.307 375 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 375 V C 2.635 178.638 176.094 -0.151 0.000 1.045 375 V CA 2.006 64.237 62.300 -0.116 0.000 1.024 375 V CB -1.436 30.340 31.823 -0.078 0.000 0.651 375 V HN 0.256 nan 8.190 nan 0.000 0.449 376 C N 0.079 119.290 119.300 -0.150 0.000 2.413 376 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 376 C C 2.808 177.496 174.990 -0.505 0.000 1.248 376 C CA 1.836 60.725 59.018 -0.215 0.000 1.742 376 C CB -0.930 26.767 27.740 -0.072 0.000 2.017 376 C HN 0.705 nan 8.230 nan 0.000 0.481 377 E N -0.100 119.871 120.200 -0.382 0.000 2.106 377 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 377 E C 1.646 177.937 176.600 -0.515 0.000 0.984 377 E CA 1.660 57.767 56.400 -0.488 0.000 0.806 377 E CB -0.364 29.370 29.700 0.056 0.000 0.750 377 E HN 0.716 nan 8.360 nan 0.000 0.458 378 D N 0.120 120.358 120.400 -0.270 0.000 2.178 378 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 378 D C 1.953 178.109 176.300 -0.240 0.000 0.974 378 D CA 0.934 54.840 54.000 -0.156 0.000 0.841 378 D CB -0.028 40.757 40.800 -0.025 0.000 0.953 378 D HN 0.244 nan 8.370 nan 0.000 0.478 379 I N -0.153 120.221 120.570 -0.325 0.000 2.193 379 I HA -0.053 4.117 4.170 -0.000 0.000 0.240 379 I C 2.525 178.366 176.117 -0.459 0.000 1.084 379 I CA 1.136 62.254 61.300 -0.304 0.000 1.365 379 I CB -0.594 37.253 38.000 -0.255 0.000 1.064 379 I HN 0.100 nan 8.210 nan 0.000 0.410 380 G N 0.640 108.921 108.800 -0.864 0.000 2.433 380 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 380 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 380 G C 1.793 176.224 174.900 -0.782 0.000 1.186 380 G CA 0.784 45.267 45.100 -1.027 0.000 0.779 380 G HN 0.265 nan 8.290 nan 0.000 0.543 381 R N 0.170 120.144 120.500 -0.876 0.000 2.092 381 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 381 R C 2.681 178.641 176.300 -0.568 0.000 1.119 381 R CA 1.552 57.293 56.100 -0.598 0.000 0.970 381 R CB -0.255 29.805 30.300 -0.400 0.000 0.864 381 R HN 0.330 nan 8.270 nan 0.000 0.440 382 S N 0.972 116.434 115.700 -0.396 0.000 2.383 382 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 382 S C 1.760 176.231 174.600 -0.215 0.000 1.026 382 S CA 0.667 58.715 58.200 -0.254 0.000 0.981 382 S CB -0.095 63.143 63.200 0.064 0.000 0.818 382 S HN 0.256 nan 8.310 nan 0.000 0.472 383 L N 1.161 122.260 121.223 -0.207 0.000 2.083 383 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 383 L C 2.092 178.866 176.870 -0.159 0.000 1.083 383 L CA 1.423 56.178 54.840 -0.142 0.000 0.752 383 L CB -1.145 40.839 42.059 -0.126 0.000 0.899 383 L HN 0.365 nan 8.230 nan 0.000 0.433 384 L N -0.923 120.152 121.223 -0.246 0.000 2.072 384 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 384 L C 2.621 179.344 176.870 -0.244 0.000 1.079 384 L CA 1.746 56.456 54.840 -0.218 0.000 0.752 384 L CB -0.675 41.198 42.059 -0.310 0.000 0.906 384 L HN 0.400 nan 8.230 nan 0.000 0.436 385 T N -3.205 111.057 114.554 -0.487 0.000 2.755 385 T HA -0.118 4.232 4.350 -0.000 0.000 0.251 385 T C 1.740 176.222 174.700 -0.363 0.000 1.044 385 T CA 0.763 62.499 62.100 -0.607 0.000 1.154 385 T CB -0.700 67.338 68.868 -1.384 0.000 0.866 385 T HN 0.100 nan 8.240 nan 0.000 0.416 386 Y N 2.009 122.219 120.300 -0.150 0.000 2.420 386 Y HA 0.414 4.964 4.550 -0.000 0.000 0.292 386 Y C 2.375 178.237 175.900 -0.064 0.000 1.119 386 Y CA -0.230 57.830 58.100 -0.067 0.000 1.229 386 Y CB -0.769 37.653 38.460 -0.063 0.000 1.026 386 Y HN 0.568 nan 8.280 nan 0.000 0.554 387 G N 0.501 109.323 108.800 0.036 0.000 2.175 387 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 387 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 387 G C 0.231 175.135 174.900 0.007 0.000 0.982 387 G CA 0.135 45.240 45.100 0.009 0.000 0.641 387 G HN 0.546 nan 8.290 nan 0.000 0.527 388 R N -1.963 118.558 120.500 0.036 0.000 2.712 388 R HA 0.718 5.058 4.340 -0.000 0.000 0.272 388 R C -0.853 175.461 176.300 0.023 0.000 1.032 388 R CA -1.164 54.935 56.100 -0.002 0.000 0.874 388 R CB 0.809 31.089 30.300 -0.033 0.000 1.256 388 R HN 0.170 nan 8.270 nan 0.000 0.468 389 R N 1.596 122.082 120.500 -0.023 0.000 2.265 389 R HA 0.395 4.735 4.340 -0.000 0.000 0.314 389 R C -0.627 175.630 176.300 -0.071 0.000 1.053 389 R CA -0.249 55.847 56.100 -0.007 0.000 0.931 389 R CB 0.622 30.902 30.300 -0.032 0.000 1.024 389 R HN 0.636 nan 8.270 nan 0.000 0.457 390 I N 8.244 128.756 120.570 -0.097 0.000 2.301 390 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 390 I C -1.641 174.312 176.117 -0.274 0.000 1.046 390 I CA -2.133 58.932 61.300 -0.392 0.000 1.282 390 I CB 1.343 38.785 38.000 -0.929 0.000 1.409 390 I HN 0.545 nan 8.210 nan 0.000 0.484 391 P HA 0.064 nan 4.420 nan 0.000 0.272 391 P C 0.833 178.124 177.300 -0.016 0.000 1.223 391 P CA -0.232 62.817 63.100 -0.085 0.000 0.784 391 P CB 1.317 32.959 31.700 -0.097 0.000 0.923 392 L N 1.711 123.021 121.223 0.145 0.000 2.127 392 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 392 L C 2.623 179.562 176.870 0.115 0.000 1.089 392 L CA 1.997 56.985 54.840 0.246 0.000 0.757 392 L CB -1.000 41.153 42.059 0.156 0.000 0.899 392 L HN 0.432 nan 8.230 nan 0.000 0.434 393 A N -0.413 122.408 122.820 0.002 0.000 1.972 393 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 393 A C 2.285 179.841 177.584 -0.048 0.000 1.169 393 A CA 1.823 53.833 52.037 -0.044 0.000 0.635 393 A CB -0.385 18.575 19.000 -0.068 0.000 0.810 393 A HN 0.493 nan 8.150 nan 0.000 0.446 394 E N -1.321 118.812 120.200 -0.112 0.000 2.076 394 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 394 E C 1.791 178.310 176.600 -0.135 0.000 0.979 394 E CA 0.781 57.064 56.400 -0.195 0.000 0.807 394 E CB -0.217 29.263 29.700 -0.368 0.000 0.761 394 E HN 0.797 nan 8.360 nan 0.000 0.454 395 W N 1.190 122.474 121.300 -0.026 0.000 2.338 395 W HA -0.203 4.457 4.660 -0.000 0.000 0.304 395 W C 2.415 178.950 176.519 0.026 0.000 1.212 395 W CA 0.904 58.249 57.345 0.000 0.000 1.264 395 W CB -0.107 29.366 29.460 0.022 0.000 1.142 395 W HN 0.225 nan 8.180 nan 0.000 0.512 396 E N 0.426 120.779 120.200 0.255 0.000 2.051 396 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 396 E C 2.012 178.688 176.600 0.126 0.000 0.991 396 E CA 2.236 58.748 56.400 0.186 0.000 0.799 396 E CB -0.651 29.108 29.700 0.098 0.000 0.748 396 E HN -0.015 nan 8.360 nan 0.000 0.449 397 S N 0.206 115.946 115.700 0.066 0.000 2.370 397 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 397 S C 1.951 176.584 174.600 0.056 0.000 1.033 397 S CA 1.388 59.611 58.200 0.037 0.000 1.011 397 S CB -0.282 62.913 63.200 -0.010 0.000 0.852 397 S HN 0.295 nan 8.310 nan 0.000 0.457 398 R N 0.500 121.043 120.500 0.070 0.000 2.081 398 R HA 0.031 4.371 4.340 -0.000 0.000 0.235 398 R C 2.220 178.597 176.300 0.128 0.000 1.131 398 R CA 1.314 57.470 56.100 0.093 0.000 0.960 398 R CB -0.470 29.901 30.300 0.118 0.000 0.856 398 R HN 0.393 nan 8.270 nan 0.000 0.436 399 I N 0.549 121.216 120.570 0.162 0.000 2.252 399 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 399 I C 2.572 178.754 176.117 0.108 0.000 1.102 399 I CA 1.150 62.536 61.300 0.142 0.000 1.385 399 I CB -0.402 37.693 38.000 0.158 0.000 1.064 399 I HN 0.191 nan 8.210 nan 0.000 0.414 400 A N 0.205 123.087 122.820 0.104 0.000 1.978 400 A HA -0.212 4.107 4.320 -0.000 0.000 0.220 400 A C 2.158 179.780 177.584 0.064 0.000 1.170 400 A CA 1.528 53.614 52.037 0.082 0.000 0.636 400 A CB -0.449 18.597 19.000 0.077 0.000 0.810 400 A HN 0.384 nan 8.150 nan 0.000 0.448 401 E N -0.118 120.119 120.200 0.063 0.000 2.347 401 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 401 E C 0.082 176.716 176.600 0.057 0.000 1.008 401 E CA 0.182 56.614 56.400 0.052 0.000 0.852 401 E CB -0.191 29.538 29.700 0.049 0.000 0.783 401 E HN 0.376 nan 8.360 nan 0.000 0.505 402 V N 3.506 123.460 119.914 0.066 0.000 2.530 402 V HA 0.037 4.157 4.120 -0.000 0.000 0.282 402 V C 0.236 176.362 176.094 0.054 0.000 1.048 402 V CA -0.071 62.269 62.300 0.066 0.000 0.997 402 V CB 1.114 32.982 31.823 0.076 0.000 0.987 402 V HN 0.176 nan 8.190 nan 0.000 0.477 403 D N 3.676 124.105 120.400 0.048 0.000 2.652 403 D HA 0.515 5.155 4.640 -0.000 0.000 0.285 403 D C 0.745 177.066 176.300 0.036 0.000 1.173 403 D CA -0.114 53.909 54.000 0.038 0.000 0.981 403 D CB 1.512 42.331 40.800 0.032 0.000 1.440 403 D HN 0.429 nan 8.370 nan 0.000 0.485 404 A N 0.086 122.922 122.820 0.028 0.000 1.948 404 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 404 A C 2.138 179.737 177.584 0.025 0.000 1.177 404 A CA 2.207 54.259 52.037 0.024 0.000 0.636 404 A CB -0.770 18.239 19.000 0.016 0.000 0.815 404 A HN 0.591 nan 8.150 nan 0.000 0.449 405 R N -0.547 119.967 120.500 0.022 0.000 2.073 405 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 405 R C 2.017 178.335 176.300 0.030 0.000 1.134 405 R CA 1.806 57.917 56.100 0.020 0.000 0.952 405 R CB -0.422 29.888 30.300 0.017 0.000 0.850 405 R HN 0.341 nan 8.270 nan 0.000 0.433 406 V N 0.383 120.321 119.914 0.040 0.000 2.343 406 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 406 V C 2.390 178.524 176.094 0.068 0.000 1.051 406 V CA 1.540 63.873 62.300 0.056 0.000 1.036 406 V CB -0.225 31.636 31.823 0.062 0.000 0.654 406 V HN 0.187 nan 8.190 nan 0.000 0.451 407 V N -0.168 119.785 119.914 0.064 0.000 2.343 407 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 407 V C 2.592 178.730 176.094 0.074 0.000 1.051 407 V CA 2.055 64.400 62.300 0.075 0.000 1.036 407 V CB -0.767 31.093 31.823 0.063 0.000 0.654 407 V HN 0.473 nan 8.190 nan 0.000 0.451 408 R N -0.111 120.417 120.500 0.048 0.000 2.073 408 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 408 R C 2.315 178.636 176.300 0.035 0.000 1.134 408 R CA 1.804 57.923 56.100 0.033 0.000 0.952 408 R CB -0.298 30.006 30.300 0.006 0.000 0.850 408 R HN 0.640 nan 8.270 nan 0.000 0.433 409 E N 0.056 120.276 120.200 0.033 0.000 2.072 409 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 409 E C 2.069 178.698 176.600 0.049 0.000 0.982 409 E CA 1.149 57.563 56.400 0.024 0.000 0.803 409 E CB 0.053 29.765 29.700 0.020 0.000 0.755 409 E HN 0.100 nan 8.360 nan 0.000 0.453 410 V N 0.930 120.903 119.914 0.098 0.000 2.358 410 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 410 V C 2.398 178.640 176.094 0.247 0.000 1.047 410 V CA 1.301 63.704 62.300 0.172 0.000 1.035 410 V CB -0.336 31.606 31.823 0.198 0.000 0.658 410 V HN 0.440 nan 8.190 nan 0.000 0.452 411 C N -0.341 119.096 119.300 0.229 0.000 2.440 411 C HA -0.102 4.358 4.460 -0.000 0.000 0.278 411 C C 3.135 178.309 174.990 0.308 0.000 1.295 411 C CA 1.337 60.565 59.018 0.351 0.000 1.738 411 C CB -0.953 26.940 27.740 0.255 0.000 1.987 411 C HN 0.590 nan 8.230 nan 0.000 0.492 412 S N 0.340 116.136 115.700 0.160 0.000 2.382 412 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 412 S C 1.896 176.536 174.600 0.068 0.000 1.027 412 S CA 1.353 59.629 58.200 0.127 0.000 0.991 412 S CB -0.293 62.907 63.200 0.001 0.000 0.823 412 S HN 0.721 nan 8.310 nan 0.000 0.469 413 K N -0.096 120.266 120.400 -0.063 0.000 2.097 413 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 413 K C 1.314 177.593 176.600 -0.534 0.000 1.049 413 K CA 1.362 57.460 56.287 -0.315 0.000 0.933 413 K CB -0.126 32.094 32.500 -0.465 0.000 0.717 413 K HN 0.398 nan 8.250 nan 0.000 0.442 414 Y N -1.706 118.506 120.300 -0.147 0.000 2.524 414 Y HA 0.133 4.683 4.550 -0.000 0.000 0.270 414 Y C 1.312 176.919 175.900 -0.489 0.000 1.094 414 Y CA 0.205 58.080 58.100 -0.376 0.000 1.276 414 Y CB 0.345 38.463 38.460 -0.570 0.000 1.130 414 Y HN -0.028 nan 8.280 nan 0.000 0.536 415 F N -2.743 117.173 119.950 -0.057 0.000 2.514 415 F HA 0.131 4.658 4.527 -0.000 0.000 0.281 415 F C 0.507 176.279 175.800 -0.047 0.000 1.060 415 F CA -0.676 57.235 58.000 -0.149 0.000 1.397 415 F CB -0.616 38.246 39.000 -0.229 0.000 1.129 415 F HN -0.245 nan 8.300 nan 0.000 0.620 416 Y N 3.000 123.393 120.300 0.156 0.000 2.770 416 Y HA 0.069 4.619 4.550 -0.000 0.000 0.342 416 Y C 0.710 176.670 175.900 0.099 0.000 1.221 416 Y CA -0.313 57.859 58.100 0.119 0.000 1.560 416 Y CB -0.546 37.964 38.460 0.084 0.000 1.213 416 Y HN 0.253 nan 8.280 nan 0.000 0.525 417 D N 2.711 122.848 120.400 -0.438 0.000 2.723 417 D HA -0.216 4.424 4.640 -0.000 0.000 0.236 417 D C -1.078 175.198 176.300 -0.040 0.000 1.138 417 D CA 0.791 54.671 54.000 -0.201 0.000 0.676 417 D CB -0.559 40.070 40.800 -0.286 0.000 1.069 417 D HN 0.551 nan 8.370 nan 0.000 0.430 418 Q N -0.385 119.403 119.800 -0.020 0.000 2.301 418 Q HA 0.475 4.815 4.340 -0.000 0.000 0.267 418 Q C -0.041 175.983 176.000 0.040 0.000 1.035 418 Q CA -0.496 55.300 55.803 -0.012 0.000 0.856 418 Q CB 1.812 30.502 28.738 -0.080 0.000 1.337 418 Q HN 0.283 nan 8.270 nan 0.000 0.450 419 C N 4.187 123.546 119.300 0.098 0.000 2.514 419 C HA 0.470 4.930 4.460 -0.000 0.000 0.392 419 C C -1.650 173.506 174.990 0.276 0.000 1.294 419 C CA -0.540 58.605 59.018 0.212 0.000 1.957 419 C CB 0.041 27.951 27.740 0.284 0.000 2.541 419 C HN 0.563 nan 8.230 nan 0.000 0.569 420 P HA 0.542 nan 4.420 nan 0.000 0.285 420 P C -1.401 176.146 177.300 0.412 0.000 1.285 420 P CA -0.426 62.870 63.100 0.326 0.000 0.854 420 P CB 1.461 33.291 31.700 0.216 0.000 1.180 421 A N 0.776 123.802 122.820 0.344 0.000 2.292 421 A HA 0.622 4.942 4.320 -0.000 0.000 0.319 421 A C -0.647 177.034 177.584 0.163 0.000 1.206 421 A CA -0.604 51.492 52.037 0.098 0.000 0.835 421 A CB 0.503 19.388 19.000 -0.192 0.000 1.164 421 A HN 0.300 nan 8.150 nan 0.000 0.505 422 V N 1.246 121.247 119.914 0.145 0.000 2.588 422 V HA 0.757 4.877 4.120 -0.000 0.000 0.304 422 V C 0.108 176.254 176.094 0.088 0.000 1.042 422 V CA -0.259 62.131 62.300 0.150 0.000 0.877 422 V CB 1.589 33.541 31.823 0.215 0.000 0.996 422 V HN 1.300 nan 8.190 nan 0.000 0.425 423 A N 3.064 125.931 122.820 0.078 0.000 2.356 423 A HA 0.961 5.281 4.320 -0.000 0.000 0.310 423 A C -0.074 177.579 177.584 0.115 0.000 1.075 423 A CA -0.130 51.964 52.037 0.095 0.000 0.746 423 A CB 1.775 20.838 19.000 0.105 0.000 1.221 423 A HN 1.200 nan 8.150 nan 0.000 0.443 424 G N 0.253 109.155 108.800 0.171 0.000 2.571 424 G HA2 0.682 4.642 3.960 -0.000 0.000 0.304 424 G HA3 0.682 4.642 3.960 -0.000 0.000 0.304 424 G C -1.749 173.371 174.900 0.366 0.000 1.314 424 G CA -0.454 44.763 45.100 0.196 0.000 0.975 424 G HN 0.892 nan 8.290 nan 0.000 0.485 425 F N 1.022 121.049 119.950 0.127 0.000 2.588 425 F HA 0.734 5.261 4.527 -0.000 0.000 0.314 425 F C 0.360 176.188 175.800 0.046 0.000 1.134 425 F CA 0.070 58.127 58.000 0.097 0.000 0.961 425 F CB 1.623 40.652 39.000 0.048 0.000 1.239 425 F HN 1.530 nan 8.300 nan 0.000 0.448 426 G N 5.726 114.413 108.800 -0.188 0.000 2.337 426 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.197 426 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.197 426 G C -3.059 171.803 174.900 -0.064 0.000 1.238 426 G CA -0.533 44.393 45.100 -0.291 0.000 1.119 426 G HN 0.507 nan 8.290 nan 0.000 0.514 427 P HA 0.319 nan 4.420 nan 0.000 0.244 427 P C 0.735 178.085 177.300 0.084 0.000 1.769 427 P CA 0.115 63.224 63.100 0.014 0.000 1.102 427 P CB -0.936 30.750 31.700 -0.024 0.000 1.937 428 I N -1.354 119.269 120.570 0.089 0.000 3.856 428 I HA 0.276 4.446 4.170 -0.000 0.000 0.333 428 I C 1.370 177.547 176.117 0.100 0.000 1.525 428 I CA -0.389 60.975 61.300 0.106 0.000 1.173 428 I CB -0.188 37.882 38.000 0.118 0.000 1.175 428 I HN 0.046 nan 8.210 nan 0.000 0.424 429 E N 1.711 121.970 120.200 0.098 0.000 2.209 429 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 429 E C 1.877 178.520 176.600 0.072 0.000 0.993 429 E CA 1.156 57.605 56.400 0.083 0.000 0.819 429 E CB 0.135 29.886 29.700 0.084 0.000 0.745 429 E HN 0.743 nan 8.360 nan 0.000 0.477 430 Q N 0.336 120.182 119.800 0.076 0.000 2.360 430 Q HA 0.042 4.382 4.340 -0.000 0.000 0.202 430 Q C -0.068 175.969 176.000 0.062 0.000 0.915 430 Q CA -0.379 55.454 55.803 0.051 0.000 0.943 430 Q CB 0.279 29.032 28.738 0.025 0.000 1.064 430 Q HN 0.158 nan 8.270 nan 0.000 0.511 431 L N 2.640 123.913 121.223 0.084 0.000 2.513 431 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 431 L C -2.352 174.564 176.870 0.077 0.000 1.187 431 L CA -1.150 53.748 54.840 0.096 0.000 0.895 431 L CB 0.400 42.521 42.059 0.103 0.000 1.147 431 L HN -0.060 nan 8.230 nan 0.000 0.483 432 P HA 0.047 nan 4.420 nan 0.000 0.269 432 P C -1.152 176.182 177.300 0.057 0.000 1.209 432 P CA -0.255 62.873 63.100 0.047 0.000 0.776 432 P CB 0.362 32.080 31.700 0.029 0.000 0.876 433 D N 0.634 121.064 120.400 0.050 0.000 2.472 433 D HA -0.131 4.509 4.640 -0.000 0.000 0.237 433 D C 0.884 177.234 176.300 0.084 0.000 1.141 433 D CA 0.237 54.283 54.000 0.076 0.000 0.875 433 D CB 0.261 41.096 40.800 0.059 0.000 1.192 433 D HN 0.392 nan 8.370 nan 0.000 0.450 434 Y N 3.490 123.805 120.300 0.026 0.000 2.151 434 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 434 Y C 1.817 177.733 175.900 0.028 0.000 1.166 434 Y CA 1.816 59.933 58.100 0.029 0.000 1.163 434 Y CB -0.102 38.372 38.460 0.023 0.000 0.974 434 Y HN 0.508 nan 8.280 nan 0.000 0.511 435 N N 0.043 118.806 118.700 0.104 0.000 2.104 435 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 435 N C 1.804 177.273 175.510 -0.070 0.000 1.024 435 N CA 1.344 54.416 53.050 0.037 0.000 0.853 435 N CB -0.234 38.300 38.487 0.079 0.000 1.008 435 N HN 0.364 nan 8.380 nan 0.000 0.424 436 R N 0.971 121.435 120.500 -0.060 0.000 2.075 436 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 436 R C 2.349 178.561 176.300 -0.146 0.000 1.126 436 R CA 0.471 56.522 56.100 -0.082 0.000 0.963 436 R CB -0.852 29.426 30.300 -0.036 0.000 0.858 436 R HN 0.355 nan 8.270 nan 0.000 0.435 437 I N 0.493 120.953 120.570 -0.183 0.000 2.226 437 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 437 I C 2.646 178.588 176.117 -0.292 0.000 1.100 437 I CA 1.102 62.275 61.300 -0.213 0.000 1.374 437 I CB -0.232 37.632 38.000 -0.227 0.000 1.057 437 I HN 0.023 nan 8.210 nan 0.000 0.413 438 R N 1.112 121.357 120.500 -0.425 0.000 2.081 438 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 438 R C 2.245 178.384 176.300 -0.268 0.000 1.131 438 R CA 1.901 57.811 56.100 -0.317 0.000 0.960 438 R CB -0.642 29.507 30.300 -0.252 0.000 0.856 438 R HN 0.151 nan 8.270 nan 0.000 0.436 439 S N -0.704 114.794 115.700 -0.336 0.000 2.423 439 S HA -0.013 4.456 4.470 -0.000 0.000 0.231 439 S C 1.672 175.735 174.600 -0.896 0.000 1.014 439 S CA 1.067 58.830 58.200 -0.728 0.000 0.965 439 S CB -0.272 62.701 63.200 -0.380 0.000 0.785 439 S HN 0.667 nan 8.310 nan 0.000 0.495 440 G N 0.671 109.197 108.800 -0.457 0.000 2.776 440 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.209 440 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.209 440 G C 0.982 175.713 174.900 -0.282 0.000 1.145 440 G CA 0.267 45.167 45.100 -0.334 0.000 0.791 440 G HN 0.346 nan 8.290 nan 0.000 0.530 441 M N 0.324 119.732 119.600 -0.319 0.000 2.495 441 M HA 0.304 4.784 4.480 -0.000 0.000 0.237 441 M C 1.040 177.197 176.300 -0.238 0.000 1.131 441 M CA 0.049 55.259 55.300 -0.150 0.000 1.032 441 M CB -0.542 32.024 32.600 -0.057 0.000 1.513 441 M HN 0.486 nan 8.290 nan 0.000 0.488 442 F N -3.654 116.140 119.950 -0.259 0.000 3.031 442 F HA 0.474 5.001 4.527 -0.000 0.000 0.365 442 F C -0.365 175.400 175.800 -0.059 0.000 1.128 442 F CA -1.119 56.635 58.000 -0.409 0.000 1.068 442 F CB -0.499 38.191 39.000 -0.518 0.000 1.280 442 F HN -0.019 nan 8.300 nan 0.000 0.529 443 W N 0.000 121.177 121.300 -0.205 0.000 2.388 443 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 443 W CA 0.000 nan 57.345 nan 0.000 1.226 443 W CB 0.000 nan 29.460 nan 0.000 1.126 443 W HN 0.000 nan 8.180 nan 0.000 0.535