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 2p8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITAIHLYA IRLPLRNPFV ISYGSYSDMP SIIVKMETDE GIIGYGEGVA DATA SEQUENCE DDHVTGESWE STFHTLKHTL TPALIGQNPM NIEKIHDMMD NTIYGVPTAK DATA SEQUENCE AAIDIACFDI MGKKLNQPVY QLIGGRYHEE FPVTHVLSIA DPENMAEEAA DATA SEQUENCE SMIQKGYQSF KMKVGTNVKE DVKRIEAVRE RVGNDIAIRV DVNQGWKNSA DATA SEQUENCE NTLTALRSLG HLNIDWIEQP VIADDIDAMA HIRSKTDLPL MIDEGLKSSR DATA SEQUENCE EMRQIIKLEA ADKVNIKLMK CGGIYPAVKL AHQAEMAGIE CQVGSMVESS DATA SEQUENCE VASSAGFHVA FSKKIITSVE LTGPLKFTKD IGNLHYDVPF IRLNEKPGLG DATA SEQUENCE IEINEDTLQE LTVFQDIVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 K N 3.907 124.279 120.400 -0.047 0.000 2.498 2 K HA 0.607 4.923 4.320 -0.007 0.000 0.254 2 K C -1.341 175.228 176.600 -0.051 0.000 0.933 2 K CA -0.741 55.516 56.287 -0.049 0.000 0.806 2 K CB 2.644 35.120 32.500 -0.040 0.000 1.301 2 K HN 0.632 nan 8.250 nan 0.000 0.432 3 I N 2.671 123.207 120.570 -0.057 0.000 2.452 3 I HA -0.037 4.129 4.170 -0.007 0.000 0.287 3 I C 1.494 177.582 176.117 -0.049 0.000 1.079 3 I CA 0.318 61.583 61.300 -0.059 0.000 1.387 3 I CB 0.971 38.930 38.000 -0.069 0.000 1.404 3 I HN 0.839 nan 8.210 nan 0.000 0.522 4 T N 2.084 116.613 114.554 -0.041 0.000 3.023 4 T HA 0.487 4.833 4.350 -0.007 0.000 0.249 4 T C 0.436 175.115 174.700 -0.036 0.000 1.050 4 T CA 0.100 62.179 62.100 -0.034 0.000 1.088 4 T CB 0.523 69.377 68.868 -0.024 0.000 0.946 4 T HN 0.655 nan 8.240 nan 0.000 0.480 5 A N 0.450 123.253 122.820 -0.029 0.000 2.605 5 A HA 0.701 5.017 4.320 -0.007 0.000 0.294 5 A C -1.852 175.724 177.584 -0.013 0.000 1.062 5 A CA -0.973 51.040 52.037 -0.039 0.000 0.682 5 A CB 0.921 19.906 19.000 -0.025 0.000 1.278 5 A HN 0.371 nan 8.150 nan 0.000 0.410 6 I N 2.343 122.873 120.570 -0.068 0.000 2.468 6 I HA 0.310 4.476 4.170 -0.007 0.000 0.284 6 I C -0.999 175.052 176.117 -0.110 0.000 1.038 6 I CA -0.564 60.709 61.300 -0.045 0.000 1.083 6 I CB 1.764 39.706 38.000 -0.097 0.000 1.223 6 I HN 0.690 nan 8.210 nan 0.000 0.443 7 H N 6.184 125.146 119.070 -0.181 0.000 2.580 7 H HA 0.526 5.078 4.556 -0.007 0.000 0.322 7 H C -0.589 174.491 175.328 -0.413 0.000 1.082 7 H CA -0.086 55.768 56.048 -0.323 0.000 1.383 7 H CB 0.960 30.537 29.762 -0.308 0.000 1.450 7 H HN 0.375 nan 8.280 nan 0.000 0.505 8 L N 4.398 125.373 121.223 -0.413 0.000 2.325 8 L HA 0.376 4.712 4.340 -0.007 0.000 0.281 8 L C -1.032 175.694 176.870 -0.239 0.000 1.004 8 L CA -0.778 53.900 54.840 -0.271 0.000 0.823 8 L CB 0.829 42.665 42.059 -0.372 0.000 1.236 8 L HN 0.593 nan 8.230 nan 0.000 0.415 9 Y N 1.679 122.065 120.300 0.142 0.000 2.326 9 Y HA 0.566 5.112 4.550 -0.007 0.000 0.331 9 Y C 0.327 176.195 175.900 -0.054 0.000 0.962 9 Y CA -0.847 57.286 58.100 0.056 0.000 1.167 9 Y CB 1.923 40.418 38.460 0.060 0.000 1.148 9 Y HN 0.584 nan 8.280 nan 0.000 0.463 10 A N 6.065 128.721 122.820 -0.275 0.000 2.316 10 A HA 0.656 4.972 4.320 -0.007 0.000 0.311 10 A C -0.109 177.469 177.584 -0.009 0.000 1.339 10 A CA -0.425 51.297 52.037 -0.526 0.000 0.960 10 A CB -0.685 16.933 19.000 -2.304 0.000 1.152 10 A HN 0.821 nan 8.150 nan 0.000 0.547 11 I N -0.620 120.115 120.570 0.275 0.000 3.133 11 I HA 0.828 4.993 4.170 -0.007 0.000 0.311 11 I C -0.424 175.703 176.117 0.016 0.000 1.072 11 I CA -1.418 59.968 61.300 0.143 0.000 1.015 11 I CB 2.024 40.038 38.000 0.023 0.000 1.233 11 I HN 0.474 nan 8.210 nan 0.000 0.473 12 R N 2.946 123.367 120.500 -0.132 0.000 2.502 12 R HA 0.549 4.885 4.340 -0.007 0.000 0.298 12 R C -1.617 174.520 176.300 -0.272 0.000 1.018 12 R CA -0.703 55.225 56.100 -0.287 0.000 0.899 12 R CB 2.072 32.194 30.300 -0.296 0.000 1.181 12 R HN 0.572 nan 8.270 nan 0.000 0.444 13 L N 5.145 126.130 121.223 -0.397 0.000 2.281 13 L HA 0.355 4.691 4.340 -0.007 0.000 0.285 13 L C -1.860 174.788 176.870 -0.369 0.000 1.074 13 L CA -1.845 52.629 54.840 -0.609 0.000 0.817 13 L CB 0.827 42.035 42.059 -1.418 0.000 1.168 13 L HN 0.268 nan 8.230 nan 0.000 0.434 14 P HA 0.163 nan 4.420 nan 0.000 0.276 14 P C -0.899 176.517 177.300 0.193 0.000 1.235 14 P CA -0.195 62.907 63.100 0.004 0.000 0.772 14 P CB 1.132 32.830 31.700 -0.004 0.000 0.871 15 L N 3.944 125.284 121.223 0.196 0.000 2.307 15 L HA 0.386 4.722 4.340 -0.007 0.000 0.282 15 L C 2.278 179.216 176.870 0.114 0.000 1.051 15 L CA -0.678 54.286 54.840 0.207 0.000 0.804 15 L CB 1.511 43.676 42.059 0.176 0.000 1.197 15 L HN 0.401 nan 8.230 nan 0.000 0.431 16 R N 1.815 122.364 120.500 0.082 0.000 2.081 16 R HA -0.031 4.305 4.340 -0.007 0.000 0.235 16 R C 0.043 176.376 176.300 0.056 0.000 1.131 16 R CA 1.200 57.334 56.100 0.057 0.000 0.960 16 R CB 0.255 30.578 30.300 0.039 0.000 0.856 16 R HN 0.657 nan 8.270 nan 0.000 0.436 17 N N 0.020 118.757 118.700 0.063 0.000 2.284 17 N HA 0.292 5.028 4.740 -0.007 0.000 0.289 17 N C -2.835 172.735 175.510 0.100 0.000 1.179 17 N CA -1.514 51.577 53.050 0.069 0.000 0.774 17 N CB 2.023 40.547 38.487 0.062 0.000 1.548 17 N HN 0.016 nan 8.380 nan 0.000 0.473 18 P HA 0.082 nan 4.420 nan 0.000 0.268 18 P C -0.814 176.597 177.300 0.184 0.000 1.204 18 P CA -0.010 63.171 63.100 0.135 0.000 0.768 18 P CB 0.378 32.126 31.700 0.081 0.000 0.842 19 F N 4.372 124.366 119.950 0.074 0.000 2.404 19 F HA 0.284 4.807 4.527 -0.007 0.000 0.358 19 F C -0.572 175.294 175.800 0.110 0.000 1.120 19 F CA -0.662 57.364 58.000 0.043 0.000 1.144 19 F CB 0.644 39.640 39.000 -0.006 0.000 1.133 19 F HN 0.006 nan 8.300 nan 0.000 0.495 20 V N 8.333 128.021 119.914 -0.377 0.000 2.409 20 V HA 0.501 4.617 4.120 -0.007 0.000 0.291 20 V C 0.171 175.960 176.094 -0.508 0.000 1.020 20 V CA -0.651 61.457 62.300 -0.321 0.000 0.848 20 V CB 1.136 32.844 31.823 -0.191 0.000 0.990 20 V HN 0.712 nan 8.190 nan 0.000 0.430 21 I N 1.115 121.429 120.570 -0.426 0.000 3.322 21 I HA 0.593 4.759 4.170 -0.007 0.000 0.313 21 I C 1.318 177.211 176.117 -0.374 0.000 1.129 21 I CA -0.560 60.457 61.300 -0.472 0.000 0.963 21 I CB 1.844 39.484 38.000 -0.600 0.000 1.273 21 I HN 0.402 nan 8.210 nan 0.000 0.473 22 S N 0.541 116.025 115.700 -0.359 0.000 2.374 22 S HA -0.237 4.229 4.470 -0.007 0.000 0.227 22 S C 1.578 176.082 174.600 -0.160 0.000 1.037 22 S CA 2.431 60.495 58.200 -0.228 0.000 1.024 22 S CB -0.657 62.433 63.200 -0.183 0.000 0.861 22 S HN 0.786 nan 8.310 nan 0.000 0.456 23 Y N -0.332 119.873 120.300 -0.159 0.000 2.457 23 Y HA 0.642 5.188 4.550 -0.007 0.000 0.263 23 Y C 0.652 176.329 175.900 -0.371 0.000 1.164 23 Y CA -0.477 57.468 58.100 -0.259 0.000 1.274 23 Y CB -0.527 37.743 38.460 -0.316 0.000 1.097 23 Y HN 0.241 nan 8.280 nan 0.000 0.523 24 G N -0.681 108.006 108.800 -0.187 0.000 2.338 24 G HA2 0.382 4.338 3.960 -0.007 0.000 0.295 24 G HA3 0.382 4.338 3.960 -0.007 0.000 0.295 24 G C -1.908 172.829 174.900 -0.273 0.000 1.461 24 G CA -0.558 44.410 45.100 -0.219 0.000 0.817 24 G HN 0.180 nan 8.290 nan 0.000 0.556 25 S N -0.908 114.585 115.700 -0.344 0.000 2.521 25 S HA 0.786 5.252 4.470 -0.007 0.000 0.295 25 S C -1.563 172.843 174.600 -0.324 0.000 1.098 25 S CA -0.597 57.478 58.200 -0.209 0.000 0.999 25 S CB 0.843 63.977 63.200 -0.111 0.000 1.034 25 S HN 0.501 nan 8.310 nan 0.000 0.483 26 Y N 2.417 122.768 120.300 0.085 0.000 2.328 26 Y HA 0.292 4.838 4.550 -0.007 0.000 0.336 26 Y C 1.506 177.463 175.900 0.095 0.000 0.960 26 Y CA -0.760 57.409 58.100 0.115 0.000 1.134 26 Y CB 1.911 40.480 38.460 0.181 0.000 1.166 26 Y HN 0.770 nan 8.280 nan 0.000 0.464 27 S N -0.174 115.626 115.700 0.167 0.000 2.446 27 S HA 0.028 4.494 4.470 -0.007 0.000 0.225 27 S C 0.087 174.759 174.600 0.120 0.000 1.016 27 S CA 0.821 59.089 58.200 0.113 0.000 0.943 27 S CB -0.114 63.120 63.200 0.055 0.000 0.786 27 S HN 0.790 nan 8.310 nan 0.000 0.508 28 D N -0.779 119.699 120.400 0.131 0.000 2.692 28 D HA 0.371 5.007 4.640 -0.007 0.000 0.303 28 D C -1.295 175.062 176.300 0.095 0.000 1.278 28 D CA -0.741 53.315 54.000 0.093 0.000 0.852 28 D CB 0.373 41.167 40.800 -0.010 0.000 1.375 28 D HN -0.047 nan 8.370 nan 0.000 0.453 29 M N 0.518 120.125 119.600 0.011 0.000 2.018 29 M HA 0.373 4.849 4.480 -0.007 0.000 0.311 29 M C -2.710 173.456 176.300 -0.224 0.000 0.928 29 M CA -1.846 53.436 55.300 -0.030 0.000 0.911 29 M CB 1.178 33.855 32.600 0.129 0.000 1.447 29 M HN 0.107 nan 8.290 nan 0.000 0.407 30 P HA 0.168 nan 4.420 nan 0.000 0.271 30 P C -0.525 176.595 177.300 -0.301 0.000 1.216 30 P CA 0.175 62.829 63.100 -0.744 0.000 0.771 30 P CB 0.868 31.801 31.700 -1.278 0.000 0.864 31 S N 3.041 118.701 115.700 -0.068 0.000 2.588 31 S HA 0.661 5.127 4.470 -0.007 0.000 0.275 31 S C -1.398 173.413 174.600 0.352 0.000 1.130 31 S CA -0.695 57.605 58.200 0.167 0.000 0.855 31 S CB 0.669 63.886 63.200 0.028 0.000 1.116 31 S HN 0.103 nan 8.310 nan 0.000 0.472 32 I N 4.225 124.960 120.570 0.275 0.000 2.362 32 I HA 0.450 4.616 4.170 -0.007 0.000 0.289 32 I C -0.626 175.604 176.117 0.187 0.000 0.994 32 I CA -0.696 60.739 61.300 0.226 0.000 1.158 32 I CB 1.365 39.473 38.000 0.181 0.000 1.315 32 I HN 0.555 nan 8.210 nan 0.000 0.451 33 I N 6.905 127.613 120.570 0.230 0.000 2.392 33 I HA 0.411 4.577 4.170 -0.007 0.000 0.295 33 I C 0.158 176.464 176.117 0.315 0.000 0.985 33 I CA -0.829 60.631 61.300 0.267 0.000 1.221 33 I CB 1.896 40.061 38.000 0.274 0.000 1.366 33 I HN 0.075 nan 8.210 nan 0.000 0.467 34 V N 6.380 126.445 119.914 0.252 0.000 2.459 34 V HA 0.388 4.504 4.120 -0.007 0.000 0.295 34 V C 0.081 176.275 176.094 0.167 0.000 1.029 34 V CA -0.840 61.560 62.300 0.166 0.000 0.874 34 V CB 2.102 33.967 31.823 0.070 0.000 0.985 34 V HN 0.655 nan 8.190 nan 0.000 0.438 35 K N 5.825 126.291 120.400 0.110 0.000 2.507 35 K HA 0.533 4.849 4.320 -0.007 0.000 0.253 35 K C -0.803 175.727 176.600 -0.117 0.000 0.969 35 K CA -0.507 55.694 56.287 -0.142 0.000 0.908 35 K CB 1.177 33.648 32.500 -0.048 0.000 1.127 35 K HN 0.748 nan 8.250 nan 0.000 0.437 36 M N 4.169 123.661 119.600 -0.180 0.000 2.113 36 M HA 0.221 4.697 4.480 -0.007 0.000 0.352 36 M C -0.934 175.293 176.300 -0.122 0.000 1.170 36 M CA -0.032 55.203 55.300 -0.108 0.000 1.053 36 M CB 0.848 33.389 32.600 -0.099 0.000 1.601 36 M HN 0.529 nan 8.290 nan 0.000 0.459 37 E N 2.649 122.814 120.200 -0.059 0.000 2.202 37 E HA 0.516 4.862 4.350 -0.007 0.000 0.272 37 E C -0.682 175.890 176.600 -0.048 0.000 0.951 37 E CA -0.669 55.699 56.400 -0.054 0.000 0.813 37 E CB 1.968 31.668 29.700 0.000 0.000 1.151 37 E HN 0.707 nan 8.360 nan 0.000 0.398 38 T N -2.103 112.421 114.554 -0.049 0.000 2.916 38 T HA 0.133 4.479 4.350 -0.007 0.000 0.292 38 T C 0.659 175.339 174.700 -0.034 0.000 1.064 38 T CA -0.877 61.196 62.100 -0.045 0.000 1.011 38 T CB 1.291 70.127 68.868 -0.053 0.000 1.152 38 T HN 0.502 nan 8.240 nan 0.000 0.510 39 D N -0.012 120.368 120.400 -0.033 0.000 2.351 39 D HA -0.131 4.505 4.640 -0.007 0.000 0.216 39 D C 0.929 177.214 176.300 -0.024 0.000 0.968 39 D CA 0.834 54.818 54.000 -0.026 0.000 0.899 39 D CB -0.061 40.724 40.800 -0.027 0.000 0.907 39 D HN 0.821 nan 8.370 nan 0.000 0.514 40 E N -0.666 119.517 120.200 -0.028 0.000 2.474 40 E HA 0.263 4.609 4.350 -0.007 0.000 0.195 40 E C 1.178 177.764 176.600 -0.024 0.000 1.039 40 E CA 0.279 56.664 56.400 -0.025 0.000 0.881 40 E CB 0.430 30.113 29.700 -0.028 0.000 0.970 40 E HN 0.436 nan 8.360 nan 0.000 0.486 41 G N 1.502 110.286 108.800 -0.026 0.000 2.199 41 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.254 41 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.254 41 G C 0.320 175.200 174.900 -0.033 0.000 0.982 41 G CA -0.147 44.938 45.100 -0.025 0.000 0.632 41 G HN 0.185 nan 8.290 nan 0.000 0.529 42 I N 1.812 122.359 120.570 -0.038 0.000 2.471 42 I HA 0.366 4.532 4.170 -0.007 0.000 0.286 42 I C 1.017 177.095 176.117 -0.065 0.000 1.079 42 I CA -0.339 60.936 61.300 -0.043 0.000 1.398 42 I CB 0.542 38.517 38.000 -0.041 0.000 1.403 42 I HN 0.072 nan 8.210 nan 0.000 0.530 43 I N 4.740 125.263 120.570 -0.078 0.000 2.525 43 I HA 0.611 4.777 4.170 -0.007 0.000 0.301 43 I C 0.580 176.601 176.117 -0.160 0.000 0.992 43 I CA -0.427 60.784 61.300 -0.149 0.000 1.162 43 I CB 2.139 40.023 38.000 -0.193 0.000 1.332 43 I HN 0.625 nan 8.210 nan 0.000 0.458 44 G N 3.839 112.495 108.800 -0.240 0.000 2.571 44 G HA2 0.638 4.594 3.960 -0.007 0.000 0.304 44 G HA3 0.638 4.594 3.960 -0.007 0.000 0.304 44 G C -1.921 172.811 174.900 -0.280 0.000 1.314 44 G CA -0.282 44.723 45.100 -0.160 0.000 0.975 44 G HN 0.332 nan 8.290 nan 0.000 0.485 45 Y N 0.020 120.332 120.300 0.021 0.000 2.377 45 Y HA 0.688 5.234 4.550 -0.007 0.000 0.339 45 Y C 0.821 176.751 175.900 0.050 0.000 1.011 45 Y CA -0.115 58.007 58.100 0.037 0.000 1.093 45 Y CB 2.722 41.199 38.460 0.027 0.000 1.201 45 Y HN 0.787 nan 8.280 nan 0.000 0.455 46 G N 1.271 110.200 108.800 0.215 0.000 2.658 46 G HA2 0.645 4.601 3.960 -0.007 0.000 0.292 46 G HA3 0.645 4.601 3.960 -0.007 0.000 0.292 46 G C -1.879 173.115 174.900 0.157 0.000 1.320 46 G CA -0.789 44.403 45.100 0.154 0.000 0.933 46 G HN 0.523 nan 8.290 nan 0.000 0.476 47 E N -1.005 119.270 120.200 0.124 0.000 2.352 47 E HA 0.568 4.914 4.350 -0.007 0.000 0.280 47 E C -1.003 175.658 176.600 0.102 0.000 0.930 47 E CA -1.015 55.455 56.400 0.117 0.000 0.765 47 E CB 1.990 31.752 29.700 0.104 0.000 1.219 47 E HN 0.837 nan 8.360 nan 0.000 0.434 48 G N 2.084 110.951 108.800 0.110 0.000 2.782 48 G HA2 0.464 4.420 3.960 -0.007 0.000 0.289 48 G HA3 0.464 4.420 3.960 -0.007 0.000 0.289 48 G C -1.154 173.823 174.900 0.128 0.000 1.463 48 G CA -0.359 44.806 45.100 0.108 0.000 1.019 48 G HN 0.291 nan 8.290 nan 0.000 0.536 49 V N 2.663 122.639 119.914 0.104 0.000 2.294 49 V HA 0.579 4.695 4.120 -0.007 0.000 0.272 49 V C 0.763 176.920 176.094 0.106 0.000 1.027 49 V CA -0.747 61.615 62.300 0.103 0.000 0.823 49 V CB 0.757 32.621 31.823 0.068 0.000 1.030 49 V HN 0.945 nan 8.190 nan 0.000 0.457 50 A N 3.564 126.471 122.820 0.145 0.000 2.363 50 A HA 0.515 4.831 4.320 -0.007 0.000 0.270 50 A C -0.027 177.639 177.584 0.137 0.000 1.121 50 A CA -0.255 51.865 52.037 0.137 0.000 0.800 50 A CB 0.398 19.498 19.000 0.168 0.000 1.052 50 A HN 0.725 nan 8.150 nan 0.000 0.493 51 D N 1.964 122.435 120.400 0.119 0.000 2.454 51 D HA 0.252 4.888 4.640 -0.007 0.000 0.247 51 D C -0.115 176.227 176.300 0.069 0.000 1.129 51 D CA -0.359 53.733 54.000 0.153 0.000 0.877 51 D CB 0.937 41.847 40.800 0.183 0.000 1.082 51 D HN 0.469 nan 8.370 nan 0.000 0.537 52 D N 1.136 121.531 120.400 -0.009 0.000 2.172 52 D HA -0.209 4.427 4.640 -0.007 0.000 0.196 52 D C 1.410 177.565 176.300 -0.242 0.000 0.999 52 D CA 1.360 55.265 54.000 -0.158 0.000 0.856 52 D CB 0.062 40.682 40.800 -0.299 0.000 0.934 52 D HN 0.576 nan 8.370 nan 0.000 0.453 53 H N -0.869 118.150 119.070 -0.085 0.000 2.547 53 H HA 0.118 4.670 4.556 -0.006 0.000 0.272 53 H C 1.695 176.849 175.328 -0.290 0.000 0.989 53 H CA 0.443 56.309 56.048 -0.304 0.000 1.214 53 H CB 0.442 29.718 29.762 -0.809 0.000 1.389 53 H HN 0.148 nan 8.280 nan 0.000 0.577 54 V N -0.022 119.860 119.914 -0.054 0.000 2.908 54 V HA -0.043 4.073 4.120 -0.007 0.000 0.240 54 V C 2.098 178.193 176.094 0.003 0.000 1.117 54 V CA 1.617 63.907 62.300 -0.017 0.000 1.133 54 V CB 0.293 32.144 31.823 0.045 0.000 0.857 54 V HN 0.472 nan 8.190 nan 0.000 0.478 55 T N -2.901 111.660 114.554 0.011 0.000 3.043 55 T HA 0.377 4.723 4.350 -0.007 0.000 0.272 55 T C 1.401 176.113 174.700 0.019 0.000 0.990 55 T CA 0.761 62.871 62.100 0.016 0.000 0.897 55 T CB 0.766 69.647 68.868 0.023 0.000 1.111 55 T HN 1.043 nan 8.240 nan 0.000 0.529 56 G N 1.223 110.028 108.800 0.007 0.000 2.160 56 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.251 56 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.251 56 G C -0.366 174.553 174.900 0.032 0.000 1.008 56 G CA 0.201 45.308 45.100 0.012 0.000 0.724 56 G HN 0.681 nan 8.290 nan 0.000 0.514 57 E N -0.046 120.179 120.200 0.042 0.000 2.212 57 E HA 0.653 4.999 4.350 -0.007 0.000 0.268 57 E C 0.216 176.872 176.600 0.093 0.000 0.902 57 E CA -0.147 56.297 56.400 0.072 0.000 0.779 57 E CB 1.776 31.522 29.700 0.078 0.000 1.172 57 E HN 0.445 nan 8.360 nan 0.000 0.409 58 S N 0.771 116.551 115.700 0.133 0.000 2.715 58 S HA 0.249 4.715 4.470 -0.007 0.000 0.307 58 S C 0.186 174.957 174.600 0.285 0.000 1.119 58 S CA -0.866 57.448 58.200 0.189 0.000 0.937 58 S CB 0.973 64.279 63.200 0.176 0.000 1.150 58 S HN 0.801 nan 8.310 nan 0.000 0.521 59 W N 1.654 123.026 121.300 0.121 0.000 2.315 59 W HA -0.098 4.558 4.660 -0.006 0.000 0.323 59 W C 1.792 178.436 176.519 0.208 0.000 1.233 59 W CA 2.281 59.708 57.345 0.137 0.000 1.267 59 W CB -0.924 28.608 29.460 0.120 0.000 1.160 59 W HN 0.921 nan 8.180 nan 0.000 0.474 60 E N -0.099 120.244 120.200 0.237 0.000 2.072 60 E HA -0.199 4.147 4.350 -0.007 0.000 0.191 60 E C 2.471 179.248 176.600 0.295 0.000 0.985 60 E CA 2.217 58.709 56.400 0.152 0.000 0.801 60 E CB -0.920 28.890 29.700 0.182 0.000 0.750 60 E HN 0.290 nan 8.360 nan 0.000 0.452 61 S N -0.123 115.724 115.700 0.246 0.000 2.382 61 S HA -0.183 4.282 4.470 -0.007 0.000 0.228 61 S C 2.016 176.735 174.600 0.199 0.000 1.027 61 S CA 1.684 60.018 58.200 0.224 0.000 0.991 61 S CB -0.659 62.633 63.200 0.154 0.000 0.823 61 S HN 0.193 nan 8.310 nan 0.000 0.469 62 T N 1.353 116.010 114.554 0.171 0.000 2.777 62 T HA 0.051 4.397 4.350 -0.007 0.000 0.266 62 T C 1.250 175.991 174.700 0.069 0.000 1.040 62 T CA 1.278 63.449 62.100 0.120 0.000 1.141 62 T CB -0.589 68.360 68.868 0.136 0.000 0.868 62 T HN 0.501 nan 8.240 nan 0.000 0.444 63 F N 1.967 121.863 119.950 -0.089 0.000 2.095 63 F HA -0.220 4.303 4.527 -0.007 0.000 0.298 63 F C 2.496 178.137 175.800 -0.265 0.000 1.104 63 F CA 1.592 59.458 58.000 -0.223 0.000 1.232 63 F CB -0.337 38.468 39.000 -0.325 0.000 0.987 63 F HN 0.265 nan 8.300 nan 0.000 0.475 64 H N -1.043 118.077 119.070 0.084 0.000 2.428 64 H HA -0.064 4.488 4.556 -0.007 0.000 0.296 64 H C 2.248 177.554 175.328 -0.036 0.000 1.062 64 H CA 1.728 57.781 56.048 0.009 0.000 1.350 64 H CB -0.762 29.151 29.762 0.252 0.000 1.403 64 H HN 0.275 nan 8.280 nan 0.000 0.533 65 T N 1.448 116.059 114.554 0.095 0.000 2.746 65 T HA -0.084 4.262 4.350 -0.007 0.000 0.267 65 T C 2.440 177.110 174.700 -0.051 0.000 1.039 65 T CA 0.708 62.840 62.100 0.052 0.000 1.142 65 T CB -0.244 68.658 68.868 0.056 0.000 0.866 65 T HN 0.154 nan 8.240 nan 0.000 0.444 66 L N 0.567 121.703 121.223 -0.145 0.000 2.027 66 L HA -0.063 4.273 4.340 -0.007 0.000 0.206 66 L C 2.689 179.378 176.870 -0.302 0.000 1.074 66 L CA 1.412 56.126 54.840 -0.209 0.000 0.745 66 L CB -0.409 41.501 42.059 -0.249 0.000 0.898 66 L HN 0.182 nan 8.230 nan 0.000 0.433 67 K N -0.868 119.225 120.400 -0.511 0.000 2.002 67 K HA -0.190 4.125 4.320 -0.007 0.000 0.209 67 K C 2.136 178.468 176.600 -0.447 0.000 1.048 67 K CA 1.496 57.412 56.287 -0.619 0.000 0.930 67 K CB -0.016 31.887 32.500 -0.996 0.000 0.714 67 K HN 0.407 nan 8.250 nan 0.000 0.438 68 H N -1.189 117.827 119.070 -0.089 0.000 2.520 68 H HA 0.093 4.645 4.556 -0.007 0.000 0.279 68 H C 1.585 176.890 175.328 -0.037 0.000 0.990 68 H CA 1.248 57.272 56.048 -0.040 0.000 1.288 68 H CB 0.535 30.300 29.762 0.004 0.000 1.446 68 H HN 0.248 nan 8.280 nan 0.000 0.538 69 T N 0.576 115.166 114.554 0.059 0.000 3.087 69 T HA 0.156 4.502 4.350 -0.007 0.000 0.237 69 T C 2.359 177.054 174.700 -0.009 0.000 0.990 69 T CA -0.035 62.084 62.100 0.032 0.000 1.160 69 T CB 0.092 68.988 68.868 0.046 0.000 0.923 69 T HN 0.015 nan 8.240 nan 0.000 0.442 70 L N 1.542 122.743 121.223 -0.037 0.000 2.049 70 L HA -0.017 4.319 4.340 -0.007 0.000 0.203 70 L C 3.141 179.968 176.870 -0.073 0.000 1.074 70 L CA 1.609 56.418 54.840 -0.052 0.000 0.749 70 L CB -1.070 40.955 42.059 -0.058 0.000 0.907 70 L HN 0.428 nan 8.230 nan 0.000 0.439 71 T N -2.563 111.930 114.554 -0.102 0.000 2.746 71 T HA -0.072 4.274 4.350 -0.007 0.000 0.267 71 T C -0.453 174.194 174.700 -0.089 0.000 1.039 71 T CA 0.771 62.806 62.100 -0.110 0.000 1.142 71 T CB -1.671 67.106 68.868 -0.151 0.000 0.866 71 T HN 0.112 nan 8.240 nan 0.000 0.444 72 P HA -0.060 nan 4.420 nan 0.000 0.215 72 P C 1.818 179.089 177.300 -0.049 0.000 1.163 72 P CA 1.840 64.906 63.100 -0.057 0.000 0.894 72 P CB -0.459 31.220 31.700 -0.035 0.000 0.791 73 A N -1.586 121.208 122.820 -0.043 0.000 2.067 73 A HA -0.119 4.197 4.320 -0.007 0.000 0.219 73 A C 1.914 179.469 177.584 -0.049 0.000 1.158 73 A CA 1.233 53.247 52.037 -0.039 0.000 0.661 73 A CB -1.363 17.619 19.000 -0.030 0.000 0.801 73 A HN 0.079 nan 8.150 nan 0.000 0.452 74 L N 0.046 121.232 121.223 -0.062 0.000 2.240 74 L HA 0.080 4.416 4.340 -0.007 0.000 0.211 74 L C 0.695 177.524 176.870 -0.068 0.000 1.106 74 L CA 0.383 55.180 54.840 -0.072 0.000 0.793 74 L CB -0.537 41.470 42.059 -0.086 0.000 0.927 74 L HN 0.247 nan 8.230 nan 0.000 0.446 75 I N 0.798 121.330 120.570 -0.063 0.000 2.741 75 I HA 0.121 4.287 4.170 -0.007 0.000 0.288 75 I C 1.583 177.670 176.117 -0.050 0.000 1.192 75 I CA 1.189 62.454 61.300 -0.058 0.000 1.426 75 I CB -0.564 37.402 38.000 -0.056 0.000 1.367 75 I HN 0.493 nan 8.210 nan 0.000 0.563 76 G N 5.186 113.956 108.800 -0.049 0.000 2.234 76 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.235 76 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.235 76 G C 0.397 175.268 174.900 -0.048 0.000 0.997 76 G CA -0.441 44.632 45.100 -0.044 0.000 0.623 76 G HN 0.523 nan 8.290 nan 0.000 0.514 77 Q N 0.403 120.169 119.800 -0.056 0.000 2.312 77 Q HA 0.423 4.759 4.340 -0.007 0.000 0.236 77 Q C 0.082 176.039 176.000 -0.072 0.000 0.965 77 Q CA -0.487 55.279 55.803 -0.063 0.000 0.894 77 Q CB 0.990 29.686 28.738 -0.071 0.000 1.225 77 Q HN 0.426 nan 8.270 nan 0.000 0.478 78 N N 1.355 120.009 118.700 -0.077 0.000 2.414 78 N HA 0.179 4.915 4.740 -0.007 0.000 0.256 78 N C -2.127 173.313 175.510 -0.115 0.000 1.029 78 N CA -1.575 51.424 53.050 -0.086 0.000 0.948 78 N CB 1.068 39.510 38.487 -0.075 0.000 1.102 78 N HN 0.094 nan 8.380 nan 0.000 0.496 79 P HA -0.111 nan 4.420 nan 0.000 0.222 79 P C 1.161 178.331 177.300 -0.218 0.000 1.147 79 P CA 1.095 64.095 63.100 -0.168 0.000 0.790 79 P CB 0.146 31.759 31.700 -0.146 0.000 0.780 80 M N -1.717 117.778 119.600 -0.176 0.000 2.319 80 M HA -0.020 4.456 4.480 -0.007 0.000 0.265 80 M C 0.273 176.451 176.300 -0.204 0.000 1.068 80 M CA 1.179 56.368 55.300 -0.185 0.000 1.118 80 M CB -1.293 31.235 32.600 -0.119 0.000 1.395 80 M HN -0.066 nan 8.290 nan 0.000 0.435 81 N N 1.671 120.266 118.700 -0.175 0.000 3.034 81 N HA 0.091 4.827 4.740 -0.007 0.000 0.265 81 N C 0.956 176.335 175.510 -0.218 0.000 1.166 81 N CA -0.021 52.931 53.050 -0.163 0.000 1.081 81 N CB 0.640 39.064 38.487 -0.106 0.000 1.378 81 N HN 0.158 nan 8.380 nan 0.000 0.520 82 I N 1.162 121.529 120.570 -0.338 0.000 2.286 82 I HA -0.216 3.950 4.170 -0.007 0.000 0.248 82 I C 2.162 178.076 176.117 -0.338 0.000 1.115 82 I CA 1.471 62.516 61.300 -0.425 0.000 1.392 82 I CB 0.080 37.659 38.000 -0.703 0.000 1.065 82 I HN 0.355 nan 8.210 nan 0.000 0.418 83 E N 0.592 120.575 120.200 -0.361 0.000 2.077 83 E HA -0.305 4.041 4.350 -0.007 0.000 0.193 83 E C 2.211 178.833 176.600 0.036 0.000 0.989 83 E CA 1.691 58.059 56.400 -0.054 0.000 0.800 83 E CB -0.234 29.507 29.700 0.068 0.000 0.746 83 E HN 0.283 nan 8.360 nan 0.000 0.452 84 K N 0.258 120.641 120.400 -0.028 0.000 2.026 84 K HA -0.057 4.259 4.320 -0.007 0.000 0.208 84 K C 1.941 178.525 176.600 -0.026 0.000 1.048 84 K CA 1.380 57.657 56.287 -0.016 0.000 0.929 84 K CB -0.425 32.051 32.500 -0.039 0.000 0.713 84 K HN 0.185 nan 8.250 nan 0.000 0.439 85 I N 1.060 121.581 120.570 -0.081 0.000 2.208 85 I HA -0.290 3.876 4.170 -0.007 0.000 0.245 85 I C 2.268 178.309 176.117 -0.126 0.000 1.097 85 I CA 1.627 62.848 61.300 -0.131 0.000 1.363 85 I CB -1.170 36.698 38.000 -0.220 0.000 1.051 85 I HN 0.371 nan 8.210 nan 0.000 0.413 86 H N -0.172 118.887 119.070 -0.019 0.000 2.423 86 H HA -0.157 4.395 4.556 -0.007 0.000 0.297 86 H C 1.837 177.191 175.328 0.043 0.000 1.075 86 H CA 1.684 57.756 56.048 0.040 0.000 1.342 86 H CB -0.053 29.783 29.762 0.123 0.000 1.395 86 H HN 0.348 nan 8.280 nan 0.000 0.530 87 D N 0.315 120.802 120.400 0.145 0.000 2.144 87 D HA -0.110 4.526 4.640 -0.007 0.000 0.200 87 D C 2.307 178.642 176.300 0.058 0.000 0.978 87 D CA 0.833 54.892 54.000 0.099 0.000 0.833 87 D CB 0.024 40.870 40.800 0.077 0.000 0.961 87 D HN 0.218 nan 8.370 nan 0.000 0.470 88 M N -0.761 118.855 119.600 0.026 0.000 2.099 88 M HA -0.108 4.368 4.480 -0.007 0.000 0.262 88 M C 2.341 178.645 176.300 0.006 0.000 1.067 88 M CA 1.186 56.489 55.300 0.005 0.000 1.124 88 M CB -0.210 32.377 32.600 -0.022 0.000 1.353 88 M HN 0.106 nan 8.290 nan 0.000 0.410 89 M N -0.149 119.447 119.600 -0.006 0.000 2.117 89 M HA -0.196 4.280 4.480 -0.007 0.000 0.262 89 M C 1.367 177.689 176.300 0.037 0.000 1.065 89 M CA 1.342 56.640 55.300 -0.003 0.000 1.114 89 M CB -0.707 31.869 32.600 -0.041 0.000 1.361 89 M HN 0.166 nan 8.290 nan 0.000 0.408 90 D N 0.402 120.842 120.400 0.067 0.000 2.144 90 D HA -0.108 4.528 4.640 -0.007 0.000 0.200 90 D C 1.636 177.987 176.300 0.085 0.000 0.978 90 D CA 1.008 55.058 54.000 0.083 0.000 0.833 90 D CB -0.493 40.367 40.800 0.099 0.000 0.961 90 D HN 0.272 nan 8.370 nan 0.000 0.470 91 N N -0.284 118.456 118.700 0.066 0.000 2.331 91 N HA -0.056 4.680 4.740 -0.007 0.000 0.180 91 N C 1.587 177.127 175.510 0.051 0.000 1.019 91 N CA 0.771 53.855 53.050 0.057 0.000 0.881 91 N CB -0.170 38.342 38.487 0.041 0.000 0.972 91 N HN 0.157 nan 8.380 nan 0.000 0.435 92 T N 0.369 114.950 114.554 0.044 0.000 2.851 92 T HA 0.169 4.515 4.350 -0.007 0.000 0.262 92 T C 0.955 175.687 174.700 0.053 0.000 1.043 92 T CA 0.504 62.626 62.100 0.037 0.000 1.140 92 T CB 0.590 69.470 68.868 0.020 0.000 0.872 92 T HN 0.148 nan 8.240 nan 0.000 0.446 93 I N -0.073 120.539 120.570 0.070 0.000 2.743 93 I HA 0.388 4.554 4.170 -0.007 0.000 0.292 93 I C -1.716 174.483 176.117 0.136 0.000 1.343 93 I CA -1.351 60.008 61.300 0.097 0.000 1.038 93 I CB 1.848 39.891 38.000 0.072 0.000 1.311 93 I HN 0.079 nan 8.210 nan 0.000 0.426 94 Y N 7.535 127.853 120.300 0.030 0.000 2.346 94 Y HA 0.582 5.128 4.550 -0.007 0.000 0.330 94 Y C 0.885 176.807 175.900 0.036 0.000 1.178 94 Y CA 1.652 59.772 58.100 0.033 0.000 1.331 94 Y CB 1.005 39.481 38.460 0.027 0.000 1.253 94 Y HN 0.951 nan 8.280 nan 0.000 0.529 95 G N 2.369 110.866 108.800 -0.505 0.000 2.536 95 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.280 95 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.280 95 G C 0.341 175.177 174.900 -0.107 0.000 1.152 95 G CA 0.939 45.834 45.100 -0.341 0.000 0.970 95 G HN 2.168 nan 8.290 nan 0.000 0.549 96 V N -3.242 116.653 119.914 -0.032 0.000 5.482 96 V HA -0.210 3.905 4.120 -0.007 0.000 0.262 96 V C 0.129 176.229 176.094 0.011 0.000 0.664 96 V CA 2.221 64.528 62.300 0.010 0.000 0.609 96 V CB -2.049 29.793 31.823 0.032 0.000 0.306 96 V HN 1.217 nan 8.190 nan 0.000 0.731 97 P HA -0.136 nan 4.420 nan 0.000 0.216 97 P C 1.568 178.895 177.300 0.044 0.000 1.150 97 P CA 2.249 65.360 63.100 0.019 0.000 0.837 97 P CB 0.067 31.767 31.700 -0.000 0.000 0.786 98 T N 0.090 114.672 114.554 0.046 0.000 2.777 98 T HA -0.040 4.306 4.350 -0.007 0.000 0.266 98 T C 2.093 176.831 174.700 0.062 0.000 1.040 98 T CA 1.673 63.810 62.100 0.061 0.000 1.141 98 T CB -0.740 68.172 68.868 0.073 0.000 0.868 98 T HN 0.097 nan 8.240 nan 0.000 0.444 99 A N 1.698 124.549 122.820 0.052 0.000 1.898 99 A HA -0.090 4.226 4.320 -0.007 0.000 0.216 99 A C 2.234 179.833 177.584 0.025 0.000 1.181 99 A CA 1.453 53.511 52.037 0.035 0.000 0.620 99 A CB -0.374 18.641 19.000 0.025 0.000 0.819 99 A HN 0.444 nan 8.150 nan 0.000 0.442 100 K N -0.250 120.170 120.400 0.034 0.000 2.148 100 K HA 0.006 4.322 4.320 -0.007 0.000 0.204 100 K C 2.237 178.877 176.600 0.067 0.000 1.050 100 K CA 0.944 57.252 56.287 0.034 0.000 0.942 100 K CB -0.280 32.264 32.500 0.073 0.000 0.724 100 K HN 0.438 nan 8.250 nan 0.000 0.446 101 A N 1.618 124.494 122.820 0.093 0.000 1.933 101 A HA -0.110 4.206 4.320 -0.007 0.000 0.218 101 A C 2.382 180.023 177.584 0.096 0.000 1.175 101 A CA 1.753 53.859 52.037 0.114 0.000 0.628 101 A CB -0.644 18.412 19.000 0.092 0.000 0.814 101 A HN 0.317 nan 8.150 nan 0.000 0.444 102 A N -0.114 122.749 122.820 0.071 0.000 1.940 102 A HA -0.077 4.239 4.320 -0.007 0.000 0.219 102 A C 2.007 179.621 177.584 0.049 0.000 1.176 102 A CA 1.666 53.744 52.037 0.068 0.000 0.631 102 A CB -0.430 18.604 19.000 0.057 0.000 0.814 102 A HN 0.419 nan 8.150 nan 0.000 0.446 103 I N 0.301 120.879 120.570 0.015 0.000 2.233 103 I HA -0.158 4.008 4.170 -0.007 0.000 0.243 103 I C 2.322 178.432 176.117 -0.012 0.000 1.093 103 I CA 1.689 62.973 61.300 -0.027 0.000 1.380 103 I CB -1.327 36.623 38.000 -0.083 0.000 1.067 103 I HN 0.469 nan 8.210 nan 0.000 0.413 104 D N 1.519 121.934 120.400 0.025 0.000 2.123 104 D HA -0.211 4.425 4.640 -0.007 0.000 0.196 104 D C 2.251 178.709 176.300 0.263 0.000 0.992 104 D CA 1.473 55.556 54.000 0.140 0.000 0.833 104 D CB -0.011 40.989 40.800 0.334 0.000 0.954 104 D HN 0.341 nan 8.370 nan 0.000 0.455 105 I N 1.088 121.786 120.570 0.215 0.000 2.226 105 I HA -0.240 3.926 4.170 -0.007 0.000 0.245 105 I C 2.778 178.999 176.117 0.174 0.000 1.100 105 I CA 1.114 62.543 61.300 0.216 0.000 1.374 105 I CB -0.320 37.768 38.000 0.147 0.000 1.057 105 I HN 0.009 nan 8.210 nan 0.000 0.413 106 A N -0.139 122.743 122.820 0.103 0.000 1.933 106 A HA -0.221 4.095 4.320 -0.007 0.000 0.218 106 A C 2.439 180.026 177.584 0.005 0.000 1.175 106 A CA 1.742 53.808 52.037 0.049 0.000 0.628 106 A CB -1.172 17.831 19.000 0.005 0.000 0.814 106 A HN 0.545 nan 8.150 nan 0.000 0.444 107 C N -1.969 117.314 119.300 -0.027 0.000 2.429 107 C HA -0.057 4.399 4.460 -0.007 0.000 0.277 107 C C 2.383 177.272 174.990 -0.169 0.000 1.262 107 C CA 0.795 59.729 59.018 -0.140 0.000 1.733 107 C CB -1.675 25.919 27.740 -0.244 0.000 2.010 107 C HN 0.629 nan 8.230 nan 0.000 0.483 108 F N 1.098 121.031 119.950 -0.028 0.000 2.234 108 F HA -0.083 4.441 4.527 -0.006 0.000 0.299 108 F C 2.106 177.870 175.800 -0.061 0.000 1.087 108 F CA 1.947 59.926 58.000 -0.036 0.000 1.340 108 F CB -0.580 38.411 39.000 -0.015 0.000 1.031 108 F HN 0.205 nan 8.300 nan 0.000 0.500 109 D N 0.403 120.876 120.400 0.122 0.000 2.117 109 D HA -0.170 4.466 4.640 -0.007 0.000 0.197 109 D C 2.227 178.534 176.300 0.011 0.000 0.987 109 D CA 1.343 55.374 54.000 0.052 0.000 0.829 109 D CB -0.196 40.651 40.800 0.077 0.000 0.961 109 D HN 0.263 nan 8.370 nan 0.000 0.460 110 I N -0.031 120.529 120.570 -0.016 0.000 2.252 110 I HA -0.223 3.943 4.170 -0.007 0.000 0.245 110 I C 2.577 178.664 176.117 -0.049 0.000 1.102 110 I CA 0.710 61.983 61.300 -0.045 0.000 1.385 110 I CB -0.241 37.715 38.000 -0.074 0.000 1.064 110 I HN 0.143 nan 8.210 nan 0.000 0.414 111 M N 0.495 120.057 119.600 -0.064 0.000 2.086 111 M HA -0.170 4.306 4.480 -0.007 0.000 0.261 111 M C 2.197 178.484 176.300 -0.022 0.000 1.067 111 M CA 2.319 57.582 55.300 -0.062 0.000 1.116 111 M CB -0.478 32.059 32.600 -0.104 0.000 1.348 111 M HN 0.300 nan 8.290 nan 0.000 0.407 112 G N 0.099 108.897 108.800 -0.003 0.000 2.408 112 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.217 112 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.217 112 G C 1.511 176.394 174.900 -0.028 0.000 1.150 112 G CA 0.762 45.848 45.100 -0.023 0.000 0.776 112 G HN 0.450 nan 8.290 nan 0.000 0.542 113 K N 0.128 120.514 120.400 -0.023 0.000 2.155 113 K HA -0.004 4.312 4.320 -0.007 0.000 0.203 113 K C 2.356 178.945 176.600 -0.018 0.000 1.052 113 K CA 1.192 57.469 56.287 -0.017 0.000 0.948 113 K CB -0.015 32.480 32.500 -0.009 0.000 0.728 113 K HN 0.187 nan 8.250 nan 0.000 0.448 114 K N 1.562 121.948 120.400 -0.024 0.000 2.057 114 K HA -0.053 4.263 4.320 -0.007 0.000 0.206 114 K C 1.446 178.035 176.600 -0.019 0.000 1.050 114 K CA 1.303 57.575 56.287 -0.025 0.000 0.935 114 K CB -0.019 32.460 32.500 -0.034 0.000 0.715 114 K HN 0.060 nan 8.250 nan 0.000 0.439 115 L N 0.310 121.523 121.223 -0.017 0.000 2.592 115 L HA 0.171 4.507 4.340 -0.007 0.000 0.227 115 L C 0.111 176.975 176.870 -0.010 0.000 1.127 115 L CA -0.025 54.809 54.840 -0.010 0.000 0.884 115 L CB -0.648 41.408 42.059 -0.004 0.000 1.065 115 L HN 0.319 nan 8.230 nan 0.000 0.457 116 N N 1.612 120.304 118.700 -0.014 0.000 2.714 116 N HA -0.195 4.541 4.740 -0.007 0.000 0.253 116 N C -0.697 174.800 175.510 -0.020 0.000 1.024 116 N CA 0.605 53.647 53.050 -0.015 0.000 0.726 116 N CB -0.316 38.167 38.487 -0.008 0.000 0.908 116 N HN 0.337 nan 8.380 nan 0.000 0.542 117 Q N -0.839 118.939 119.800 -0.037 0.000 2.416 117 Q HA 0.505 4.841 4.340 -0.007 0.000 0.281 117 Q C -2.671 173.251 176.000 -0.130 0.000 1.067 117 Q CA -1.538 54.227 55.803 -0.063 0.000 0.809 117 Q CB 1.869 30.585 28.738 -0.036 0.000 1.418 117 Q HN 0.102 nan 8.270 nan 0.000 0.411 118 P HA 0.059 nan 4.420 nan 0.000 0.272 118 P C 0.915 177.978 177.300 -0.395 0.000 1.223 118 P CA -0.145 62.714 63.100 -0.401 0.000 0.784 118 P CB 0.784 31.942 31.700 -0.903 0.000 0.923 119 V N 1.971 121.623 119.914 -0.436 0.000 2.332 119 V HA -0.294 3.822 4.120 -0.007 0.000 0.248 119 V C 2.036 178.139 176.094 0.015 0.000 1.055 119 V CA 2.242 64.386 62.300 -0.260 0.000 1.038 119 V CB -1.755 29.747 31.823 -0.534 0.000 0.651 119 V HN 0.634 nan 8.190 nan 0.000 0.450 120 Y N 0.340 120.882 120.300 0.404 0.000 2.315 120 Y HA -0.181 4.365 4.550 -0.007 0.000 0.288 120 Y C 2.236 178.254 175.900 0.196 0.000 1.154 120 Y CA 1.124 59.399 58.100 0.292 0.000 1.229 120 Y CB -1.114 37.522 38.460 0.293 0.000 0.980 120 Y HN 0.189 nan 8.280 nan 0.000 0.540 121 Q N 0.630 120.528 119.800 0.163 0.000 2.436 121 Q HA 0.065 4.401 4.340 -0.007 0.000 0.209 121 Q C 1.752 177.843 176.000 0.152 0.000 0.965 121 Q CA 0.882 56.803 55.803 0.196 0.000 0.910 121 Q CB 0.040 28.814 28.738 0.061 0.000 0.980 121 Q HN 0.655 nan 8.270 nan 0.000 0.491 122 L N 0.101 121.410 121.223 0.143 0.000 2.585 122 L HA 0.180 4.516 4.340 -0.007 0.000 0.226 122 L C 1.538 178.537 176.870 0.215 0.000 1.113 122 L CA 0.200 55.142 54.840 0.169 0.000 0.876 122 L CB 0.198 42.373 42.059 0.192 0.000 1.072 122 L HN 0.103 nan 8.230 nan 0.000 0.468 123 I N -4.110 116.582 120.570 0.204 0.000 3.658 123 I HA 0.599 4.765 4.170 -0.007 0.000 0.328 123 I C 0.781 177.013 176.117 0.191 0.000 1.567 123 I CA 0.076 61.492 61.300 0.194 0.000 1.078 123 I CB 0.552 38.620 38.000 0.113 0.000 1.267 123 I HN 0.057 nan 8.210 nan 0.000 0.495 124 G N 0.322 109.239 108.800 0.195 0.000 2.551 124 G HA2 0.221 4.177 3.960 -0.007 0.000 0.186 124 G HA3 0.221 4.177 3.960 -0.007 0.000 0.186 124 G C 0.622 175.638 174.900 0.194 0.000 1.002 124 G CA -0.098 45.111 45.100 0.181 0.000 0.723 124 G HN 1.410 nan 8.290 nan 0.000 0.481 125 G N -0.384 108.565 108.800 0.249 0.000 2.757 125 G HA2 0.174 4.129 3.960 -0.007 0.000 0.638 125 G HA3 0.174 4.129 3.960 -0.007 0.000 0.638 125 G C -0.241 174.834 174.900 0.293 0.000 1.344 125 G CA 0.407 45.677 45.100 0.284 0.000 0.855 125 G HN 1.137 nan 8.290 nan 0.000 0.537 126 R N -0.075 120.553 120.500 0.213 0.000 2.298 126 R HA 0.517 4.853 4.340 -0.007 0.000 0.310 126 R C 0.577 176.902 176.300 0.042 0.000 1.068 126 R CA -0.152 55.941 56.100 -0.013 0.000 0.957 126 R CB 0.290 30.483 30.300 -0.179 0.000 1.003 126 R HN 0.776 nan 8.270 nan 0.000 0.454 127 Y N 3.411 123.663 120.300 -0.081 0.000 2.673 127 Y HA 0.212 4.757 4.550 -0.007 0.000 0.278 127 Y C 0.108 175.813 175.900 -0.324 0.000 1.127 127 Y CA 0.356 58.332 58.100 -0.206 0.000 1.261 127 Y CB 0.479 38.766 38.460 -0.290 0.000 1.412 127 Y HN 0.578 nan 8.280 nan 0.000 0.496 128 H N 1.116 120.119 119.070 -0.113 0.000 2.482 128 H HA 0.221 4.773 4.556 -0.007 0.000 0.344 128 H C 0.342 175.527 175.328 -0.238 0.000 1.151 128 H CA -0.009 55.821 56.048 -0.364 0.000 1.300 128 H CB 1.711 31.023 29.762 -0.750 0.000 1.494 128 H HN 0.313 nan 8.280 nan 0.000 0.542 129 E N 0.945 121.056 120.200 -0.148 0.000 2.251 129 E HA 0.022 4.368 4.350 -0.007 0.000 0.194 129 E C 0.247 176.867 176.600 0.034 0.000 0.964 129 E CA 0.545 56.914 56.400 -0.052 0.000 0.868 129 E CB 0.996 30.627 29.700 -0.114 0.000 0.828 129 E HN 0.790 nan 8.360 nan 0.000 0.481 130 E N -1.215 118.885 120.200 -0.167 0.000 2.416 130 E HA 0.492 4.838 4.350 -0.007 0.000 0.280 130 E C -1.298 175.067 176.600 -0.391 0.000 1.055 130 E CA -0.717 55.630 56.400 -0.088 0.000 0.825 130 E CB 1.027 30.736 29.700 0.015 0.000 1.312 130 E HN -0.201 nan 8.360 nan 0.000 0.452 131 F N 0.458 120.369 119.950 -0.065 0.000 2.578 131 F HA 0.498 5.021 4.527 -0.007 0.000 0.311 131 F C -2.415 173.396 175.800 0.018 0.000 1.094 131 F CA -2.000 55.941 58.000 -0.099 0.000 0.923 131 F CB 2.478 41.361 39.000 -0.195 0.000 1.230 131 F HN 0.254 nan 8.300 nan 0.000 0.450 132 P HA 0.236 nan 4.420 nan 0.000 0.278 132 P C -0.986 176.313 177.300 -0.002 0.000 1.238 132 P CA -0.212 62.827 63.100 -0.102 0.000 0.794 132 P CB 1.713 33.329 31.700 -0.139 0.000 0.955 133 V N 2.844 122.720 119.914 -0.064 0.000 2.427 133 V HA 0.259 4.375 4.120 -0.007 0.000 0.286 133 V C 0.611 176.749 176.094 0.074 0.000 1.034 133 V CA -0.010 62.343 62.300 0.088 0.000 0.893 133 V CB 1.268 33.198 31.823 0.178 0.000 0.982 133 V HN 0.545 nan 8.190 nan 0.000 0.452 134 T N 3.923 118.502 114.554 0.042 0.000 2.767 134 T HA 0.314 4.660 4.350 -0.007 0.000 0.284 134 T C -0.426 174.182 174.700 -0.154 0.000 0.973 134 T CA -0.181 61.872 62.100 -0.080 0.000 0.996 134 T CB 0.342 69.163 68.868 -0.078 0.000 0.927 134 T HN 0.760 nan 8.240 nan 0.000 0.456 135 H N 2.731 121.496 119.070 -0.509 0.000 2.690 135 H HA 0.442 4.994 4.556 -0.007 0.000 0.314 135 H C -0.543 174.653 175.328 -0.221 0.000 1.069 135 H CA -0.269 55.413 56.048 -0.611 0.000 1.436 135 H CB 0.389 29.473 29.762 -1.130 0.000 1.462 135 H HN 0.294 nan 8.280 nan 0.000 0.511 136 V N 7.789 127.287 119.914 -0.694 0.000 2.406 136 V HA 0.135 4.251 4.120 -0.007 0.000 0.272 136 V C 0.120 175.971 176.094 -0.405 0.000 1.043 136 V CA -0.597 61.490 62.300 -0.355 0.000 0.915 136 V CB 0.722 32.480 31.823 -0.108 0.000 0.988 136 V HN 0.633 nan 8.190 nan 0.000 0.466 137 L N 4.517 125.645 121.223 -0.158 0.000 2.257 137 L HA 0.389 4.725 4.340 -0.007 0.000 0.290 137 L C 0.722 177.513 176.870 -0.132 0.000 1.044 137 L CA 0.116 54.908 54.840 -0.080 0.000 0.810 137 L CB 1.244 43.295 42.059 -0.013 0.000 1.193 137 L HN 0.594 nan 8.230 nan 0.000 0.425 138 S N 3.243 118.855 115.700 -0.145 0.000 2.584 138 S HA 0.325 4.791 4.470 -0.007 0.000 0.270 138 S C 0.404 174.886 174.600 -0.197 0.000 1.346 138 S CA -0.531 57.507 58.200 -0.271 0.000 1.018 138 S CB 0.608 63.667 63.200 -0.236 0.000 0.899 138 S HN 0.329 nan 8.310 nan 0.000 0.542 139 I N 2.184 122.616 120.570 -0.230 0.000 2.775 139 I HA 0.272 4.438 4.170 -0.007 0.000 0.290 139 I C 0.581 176.630 176.117 -0.113 0.000 1.203 139 I CA 0.259 61.463 61.300 -0.160 0.000 1.433 139 I CB -0.115 37.785 38.000 -0.167 0.000 1.354 139 I HN 0.695 nan 8.210 nan 0.000 0.579 140 A N 5.377 128.147 122.820 -0.083 0.000 2.511 140 A HA 0.375 4.691 4.320 -0.007 0.000 0.293 140 A C -1.319 176.236 177.584 -0.048 0.000 1.098 140 A CA -0.861 51.140 52.037 -0.061 0.000 0.643 140 A CB 0.766 19.733 19.000 -0.055 0.000 1.302 140 A HN 0.579 nan 8.150 nan 0.000 0.446 141 D N 1.664 122.041 120.400 -0.038 0.000 2.449 141 D HA 0.187 4.823 4.640 -0.007 0.000 0.236 141 D C -1.191 175.088 176.300 -0.036 0.000 1.149 141 D CA -0.556 53.425 54.000 -0.031 0.000 0.878 141 D CB 0.629 41.414 40.800 -0.026 0.000 1.198 141 D HN 0.254 nan 8.370 nan 0.000 0.446 142 P HA -0.217 nan 4.420 nan 0.000 0.215 142 P C 0.962 178.235 177.300 -0.045 0.000 1.163 142 P CA 1.396 64.474 63.100 -0.037 0.000 0.894 142 P CB 0.435 32.119 31.700 -0.026 0.000 0.791 143 E N -0.141 120.036 120.200 -0.038 0.000 2.110 143 E HA -0.134 4.212 4.350 -0.007 0.000 0.193 143 E C 1.944 178.516 176.600 -0.046 0.000 0.988 143 E CA 0.861 57.237 56.400 -0.040 0.000 0.804 143 E CB -1.014 28.667 29.700 -0.031 0.000 0.745 143 E HN 0.509 nan 8.360 nan 0.000 0.458 144 N N -0.000 118.675 118.700 -0.042 0.000 2.188 144 N HA -0.064 4.671 4.740 -0.007 0.000 0.184 144 N C 1.963 177.441 175.510 -0.054 0.000 1.018 144 N CA 0.852 53.877 53.050 -0.042 0.000 0.858 144 N CB -0.085 38.381 38.487 -0.034 0.000 0.989 144 N HN 0.132 nan 8.380 nan 0.000 0.426 145 M N 0.678 120.240 119.600 -0.064 0.000 2.156 145 M HA -0.033 4.443 4.480 -0.007 0.000 0.264 145 M C 2.452 178.680 176.300 -0.120 0.000 1.067 145 M CA 0.939 56.189 55.300 -0.083 0.000 1.131 145 M CB -0.221 32.328 32.600 -0.084 0.000 1.368 145 M HN 0.194 nan 8.290 nan 0.000 0.416 146 A N 0.066 122.819 122.820 -0.111 0.000 1.933 146 A HA -0.192 4.124 4.320 -0.007 0.000 0.218 146 A C 1.944 179.449 177.584 -0.132 0.000 1.175 146 A CA 2.008 53.965 52.037 -0.134 0.000 0.628 146 A CB -0.560 18.382 19.000 -0.097 0.000 0.814 146 A HN 0.432 nan 8.150 nan 0.000 0.444 147 E N 0.227 120.371 120.200 -0.093 0.000 2.072 147 E HA -0.175 4.171 4.350 -0.007 0.000 0.191 147 E C 1.923 178.474 176.600 -0.082 0.000 0.985 147 E CA 1.607 57.962 56.400 -0.075 0.000 0.801 147 E CB -0.302 29.369 29.700 -0.049 0.000 0.750 147 E HN 0.691 nan 8.360 nan 0.000 0.452 148 E N -0.564 119.587 120.200 -0.081 0.000 2.110 148 E HA -0.181 4.165 4.350 -0.007 0.000 0.193 148 E C 1.876 178.403 176.600 -0.121 0.000 0.988 148 E CA 0.944 57.305 56.400 -0.064 0.000 0.804 148 E CB -0.187 29.503 29.700 -0.016 0.000 0.745 148 E HN 0.333 nan 8.360 nan 0.000 0.458 149 A N 1.291 123.958 122.820 -0.255 0.000 1.877 149 A HA -0.121 4.195 4.320 -0.007 0.000 0.216 149 A C 2.413 179.799 177.584 -0.329 0.000 1.186 149 A CA 1.823 53.504 52.037 -0.594 0.000 0.620 149 A CB -0.823 17.683 19.000 -0.823 0.000 0.822 149 A HN 0.405 nan 8.150 nan 0.000 0.443 150 A N -0.754 121.949 122.820 -0.194 0.000 1.908 150 A HA -0.142 4.174 4.320 -0.007 0.000 0.218 150 A C 2.505 180.075 177.584 -0.023 0.000 1.181 150 A CA 2.321 54.306 52.037 -0.086 0.000 0.627 150 A CB -1.040 17.918 19.000 -0.070 0.000 0.818 150 A HN 0.606 nan 8.150 nan 0.000 0.445 151 S N -1.136 114.546 115.700 -0.031 0.000 2.368 151 S HA -0.156 4.310 4.470 -0.007 0.000 0.225 151 S C 2.028 176.648 174.600 0.034 0.000 1.030 151 S CA 1.829 60.026 58.200 -0.004 0.000 0.999 151 S CB -0.362 62.827 63.200 -0.019 0.000 0.844 151 S HN 0.410 nan 8.310 nan 0.000 0.459 152 M N 0.789 120.420 119.600 0.051 0.000 2.394 152 M HA 0.137 4.613 4.480 -0.007 0.000 0.264 152 M C 1.958 178.448 176.300 0.317 0.000 1.073 152 M CA 0.803 56.192 55.300 0.147 0.000 1.111 152 M CB -1.151 31.436 32.600 -0.022 0.000 1.401 152 M HN 0.397 nan 8.290 nan 0.000 0.448 153 I N 0.037 120.787 120.570 0.299 0.000 2.394 153 I HA -0.277 3.889 4.170 -0.007 0.000 0.251 153 I C 2.293 178.484 176.117 0.123 0.000 1.136 153 I CA 0.894 62.347 61.300 0.256 0.000 1.425 153 I CB -0.254 37.859 38.000 0.189 0.000 1.079 153 I HN 0.313 nan 8.210 nan 0.000 0.425 154 Q N 0.733 120.584 119.800 0.085 0.000 2.230 154 Q HA -0.107 4.229 4.340 -0.007 0.000 0.202 154 Q C 1.859 177.877 176.000 0.030 0.000 0.963 154 Q CA 0.926 56.756 55.803 0.044 0.000 0.866 154 Q CB -0.184 28.572 28.738 0.030 0.000 0.931 154 Q HN 0.437 nan 8.270 nan 0.000 0.452 155 K N -0.693 119.736 120.400 0.047 0.000 2.486 155 K HA 0.071 4.387 4.320 -0.007 0.000 0.194 155 K C 1.172 177.709 176.600 -0.105 0.000 1.033 155 K CA 0.829 57.116 56.287 -0.001 0.000 1.004 155 K CB 0.508 33.045 32.500 0.062 0.000 0.798 155 K HN 0.353 nan 8.250 nan 0.000 0.495 156 G N 0.443 109.197 108.800 -0.077 0.000 2.231 156 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.206 156 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.206 156 G C -0.225 174.545 174.900 -0.217 0.000 0.996 156 G CA -0.524 44.488 45.100 -0.148 0.000 0.645 156 G HN 0.180 nan 8.290 nan 0.000 0.498 157 Y N 0.776 121.004 120.300 -0.120 0.000 2.597 157 Y HA 0.436 4.981 4.550 -0.007 0.000 0.336 157 Y C 1.577 177.339 175.900 -0.230 0.000 1.216 157 Y CA 1.497 59.437 58.100 -0.266 0.000 1.463 157 Y CB 0.951 39.147 38.460 -0.439 0.000 1.303 157 Y HN 0.244 nan 8.280 nan 0.000 0.576 158 Q N 0.747 120.463 119.800 -0.140 0.000 2.103 158 Q HA 0.215 4.551 4.340 -0.007 0.000 0.219 158 Q C -0.698 175.229 176.000 -0.121 0.000 0.784 158 Q CA -0.006 55.753 55.803 -0.074 0.000 1.014 158 Q CB 0.822 29.511 28.738 -0.081 0.000 1.183 158 Q HN 0.555 nan 8.270 nan 0.000 0.469 159 S N -0.194 115.311 115.700 -0.326 0.000 2.575 159 S HA 0.697 5.163 4.470 -0.007 0.000 0.278 159 S C -1.597 172.672 174.600 -0.551 0.000 1.139 159 S CA -0.476 57.561 58.200 -0.272 0.000 0.954 159 S CB 0.579 63.671 63.200 -0.180 0.000 1.054 159 S HN 0.189 nan 8.310 nan 0.000 0.483 160 F N 2.472 122.376 119.950 -0.076 0.000 2.563 160 F HA 0.579 5.102 4.527 -0.006 0.000 0.316 160 F C 0.039 175.748 175.800 -0.151 0.000 1.076 160 F CA -0.804 57.141 58.000 -0.091 0.000 0.921 160 F CB 2.048 41.008 39.000 -0.067 0.000 1.209 160 F HN 0.472 nan 8.300 nan 0.000 0.462 161 K N 3.677 124.098 120.400 0.034 0.000 2.425 161 K HA 0.554 4.870 4.320 -0.007 0.000 0.259 161 K C -1.332 175.242 176.600 -0.044 0.000 0.978 161 K CA -0.421 55.831 56.287 -0.059 0.000 0.883 161 K CB 0.872 33.328 32.500 -0.074 0.000 1.110 161 K HN 0.715 nan 8.250 nan 0.000 0.436 162 M N 4.217 123.777 119.600 -0.067 0.000 2.120 162 M HA 0.236 4.712 4.480 -0.007 0.000 0.354 162 M C -0.209 176.020 176.300 -0.118 0.000 1.287 162 M CA -0.484 54.767 55.300 -0.082 0.000 1.103 162 M CB 1.061 33.614 32.600 -0.078 0.000 1.623 162 M HN 0.232 nan 8.290 nan 0.000 0.471 163 K N 3.783 124.095 120.400 -0.147 0.000 2.276 163 K HA 0.513 4.829 4.320 -0.007 0.000 0.285 163 K C -0.418 176.076 176.600 -0.177 0.000 1.062 163 K CA -0.173 55.996 56.287 -0.197 0.000 0.918 163 K CB 0.938 33.267 32.500 -0.284 0.000 1.055 163 K HN 0.642 nan 8.250 nan 0.000 0.477 164 V N -1.775 118.023 119.914 -0.193 0.000 3.105 164 V HA 0.932 5.048 4.120 -0.007 0.000 0.311 164 V C 0.233 176.200 176.094 -0.211 0.000 1.287 164 V CA -0.391 61.819 62.300 -0.150 0.000 1.066 164 V CB 1.632 33.407 31.823 -0.080 0.000 1.105 164 V HN 0.796 nan 8.190 nan 0.000 0.462 165 G N -0.201 108.522 108.800 -0.128 0.000 2.610 165 G HA2 0.162 4.118 3.960 -0.007 0.000 0.136 165 G HA3 0.162 4.118 3.960 -0.007 0.000 0.136 165 G C 0.108 174.997 174.900 -0.018 0.000 1.070 165 G CA 0.667 45.675 45.100 -0.154 0.000 0.812 165 G HN 2.057 nan 8.290 nan 0.000 0.495 166 T N -3.713 110.881 114.554 0.067 0.000 3.010 166 T HA 0.389 4.734 4.350 -0.007 0.000 0.253 166 T C 0.331 175.088 174.700 0.095 0.000 0.939 166 T CA 0.701 62.833 62.100 0.053 0.000 0.910 166 T CB 0.789 69.665 68.868 0.013 0.000 1.226 166 T HN 1.037 nan 8.240 nan 0.000 0.508 167 N N 0.474 119.261 118.700 0.145 0.000 2.929 167 N HA 0.140 4.876 4.740 -0.007 0.000 0.245 167 N C 0.537 176.125 175.510 0.131 0.000 1.081 167 N CA -0.035 53.084 53.050 0.115 0.000 1.048 167 N CB 2.058 40.579 38.487 0.056 0.000 1.629 167 N HN -0.076 nan 8.380 nan 0.000 0.598 168 V N 4.713 124.657 119.914 0.049 0.000 2.250 168 V HA -0.307 3.809 4.120 -0.007 0.000 0.250 168 V C 2.380 178.438 176.094 -0.060 0.000 1.060 168 V CA 2.029 64.255 62.300 -0.124 0.000 1.030 168 V CB -0.333 31.284 31.823 -0.344 0.000 0.643 168 V HN 0.685 nan 8.190 nan 0.000 0.445 169 K N -0.489 119.884 120.400 -0.044 0.000 2.063 169 K HA -0.257 4.059 4.320 -0.007 0.000 0.208 169 K C 2.234 178.836 176.600 0.004 0.000 1.048 169 K CA 1.829 58.100 56.287 -0.027 0.000 0.928 169 K CB -0.217 32.269 32.500 -0.023 0.000 0.713 169 K HN 0.399 nan 8.250 nan 0.000 0.442 170 E N 1.300 121.514 120.200 0.023 0.000 2.107 170 E HA -0.154 4.192 4.350 -0.007 0.000 0.191 170 E C 1.380 178.010 176.600 0.050 0.000 0.982 170 E CA 1.368 57.786 56.400 0.029 0.000 0.809 170 E CB -0.037 29.680 29.700 0.028 0.000 0.756 170 E HN 0.170 nan 8.360 nan 0.000 0.459 171 D N -0.523 119.939 120.400 0.103 0.000 2.144 171 D HA -0.112 4.524 4.640 -0.007 0.000 0.200 171 D C 1.949 178.322 176.300 0.123 0.000 0.978 171 D CA 0.980 55.075 54.000 0.157 0.000 0.833 171 D CB -0.091 40.935 40.800 0.376 0.000 0.961 171 D HN 0.118 nan 8.370 nan 0.000 0.470 172 V N 1.269 121.232 119.914 0.082 0.000 2.343 172 V HA -0.220 3.896 4.120 -0.007 0.000 0.247 172 V C 2.316 178.426 176.094 0.027 0.000 1.051 172 V CA 1.489 63.816 62.300 0.045 0.000 1.036 172 V CB -0.316 31.508 31.823 0.002 0.000 0.654 172 V HN 0.174 nan 8.190 nan 0.000 0.451 173 K N -0.264 120.147 120.400 0.020 0.000 2.097 173 K HA -0.130 4.186 4.320 -0.007 0.000 0.205 173 K C 2.374 178.973 176.600 -0.001 0.000 1.050 173 K CA 1.183 57.474 56.287 0.008 0.000 0.938 173 K CB -0.211 32.291 32.500 0.004 0.000 0.718 173 K HN 0.421 nan 8.250 nan 0.000 0.442 174 R N 0.686 121.188 120.500 0.003 0.000 2.066 174 R HA -0.053 4.283 4.340 -0.007 0.000 0.232 174 R C 2.345 178.629 176.300 -0.027 0.000 1.131 174 R CA 1.321 57.412 56.100 -0.015 0.000 0.955 174 R CB -0.381 29.913 30.300 -0.011 0.000 0.851 174 R HN 0.167 nan 8.270 nan 0.000 0.432 175 I N 0.901 121.465 120.570 -0.010 0.000 2.286 175 I HA -0.234 3.932 4.170 -0.007 0.000 0.248 175 I C 2.024 178.113 176.117 -0.048 0.000 1.115 175 I CA 1.393 62.676 61.300 -0.027 0.000 1.392 175 I CB -0.291 37.709 38.000 0.001 0.000 1.065 175 I HN 0.219 nan 8.210 nan 0.000 0.418 176 E N 1.115 121.295 120.200 -0.033 0.000 2.077 176 E HA -0.201 4.145 4.350 -0.007 0.000 0.193 176 E C 2.389 178.966 176.600 -0.038 0.000 0.989 176 E CA 1.265 57.644 56.400 -0.036 0.000 0.800 176 E CB -0.202 29.497 29.700 -0.000 0.000 0.746 176 E HN 0.520 nan 8.360 nan 0.000 0.452 177 A N 1.079 123.876 122.820 -0.037 0.000 1.858 177 A HA -0.168 4.148 4.320 -0.007 0.000 0.216 177 A C 2.547 180.090 177.584 -0.068 0.000 1.190 177 A CA 1.413 53.423 52.037 -0.045 0.000 0.617 177 A CB -0.826 18.148 19.000 -0.043 0.000 0.827 177 A HN 0.118 nan 8.150 nan 0.000 0.443 178 V N 0.262 120.124 119.914 -0.086 0.000 2.295 178 V HA -0.259 3.857 4.120 -0.007 0.000 0.246 178 V C 2.703 178.727 176.094 -0.117 0.000 1.049 178 V CA 2.450 64.674 62.300 -0.126 0.000 1.024 178 V CB -0.879 30.854 31.823 -0.151 0.000 0.648 178 V HN 0.675 nan 8.190 nan 0.000 0.447 179 R N 0.740 121.184 120.500 -0.093 0.000 2.091 179 R HA -0.178 4.158 4.340 -0.007 0.000 0.238 179 R C 2.253 178.516 176.300 -0.062 0.000 1.136 179 R CA 1.943 57.995 56.100 -0.080 0.000 0.959 179 R CB -0.779 29.468 30.300 -0.088 0.000 0.856 179 R HN 0.561 nan 8.270 nan 0.000 0.437 180 E N 0.012 120.180 120.200 -0.054 0.000 2.110 180 E HA -0.216 4.130 4.350 -0.007 0.000 0.193 180 E C 1.829 178.405 176.600 -0.040 0.000 0.988 180 E CA 1.171 57.549 56.400 -0.036 0.000 0.804 180 E CB -0.021 29.664 29.700 -0.025 0.000 0.745 180 E HN 0.172 nan 8.360 nan 0.000 0.458 181 R N 0.384 120.849 120.500 -0.059 0.000 2.093 181 R HA -0.074 4.261 4.340 -0.007 0.000 0.224 181 R C 2.375 178.636 176.300 -0.064 0.000 1.101 181 R CA 1.541 57.603 56.100 -0.063 0.000 0.979 181 R CB -0.447 29.802 30.300 -0.085 0.000 0.877 181 R HN 0.186 nan 8.270 nan 0.000 0.441 182 V N -2.503 117.363 119.914 -0.080 0.000 3.406 182 V HA 0.423 4.539 4.120 -0.007 0.000 0.263 182 V C 0.947 177.028 176.094 -0.021 0.000 1.172 182 V CA 0.457 62.721 62.300 -0.060 0.000 1.140 182 V CB -0.733 31.035 31.823 -0.091 0.000 0.784 182 V HN 0.508 nan 8.190 nan 0.000 0.467 183 G N 1.169 109.955 108.800 -0.023 0.000 2.728 183 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.294 183 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.294 183 G C -0.285 174.611 174.900 -0.006 0.000 1.342 183 G CA 0.135 45.229 45.100 -0.009 0.000 0.866 183 G HN 0.455 nan 8.290 nan 0.000 0.534 184 N N 0.448 119.148 118.700 0.000 0.000 2.270 184 N HA 0.220 4.956 4.740 -0.007 0.000 0.198 184 N C 0.728 176.243 175.510 0.009 0.000 1.117 184 N CA 0.445 53.495 53.050 0.001 0.000 0.845 184 N CB 0.466 38.955 38.487 0.003 0.000 0.980 184 N HN 0.449 nan 8.380 nan 0.000 0.486 185 D N -0.167 120.243 120.400 0.016 0.000 2.363 185 D HA 0.112 4.748 4.640 -0.007 0.000 0.214 185 D C -0.140 176.179 176.300 0.032 0.000 1.093 185 D CA 0.168 54.181 54.000 0.022 0.000 0.837 185 D CB 1.040 41.853 40.800 0.023 0.000 0.948 185 D HN 0.138 nan 8.370 nan 0.000 0.507 186 I N 1.444 122.039 120.570 0.041 0.000 2.377 186 I HA 0.336 4.502 4.170 -0.007 0.000 0.293 186 I C 0.493 176.643 176.117 0.056 0.000 0.987 186 I CA -1.231 60.117 61.300 0.079 0.000 1.185 186 I CB 1.331 39.411 38.000 0.135 0.000 1.341 186 I HN -0.212 nan 8.210 nan 0.000 0.455 187 A N 7.902 130.746 122.820 0.041 0.000 2.401 187 A HA 0.698 5.014 4.320 -0.007 0.000 0.259 187 A C -0.233 177.345 177.584 -0.010 0.000 1.103 187 A CA -0.108 51.917 52.037 -0.020 0.000 0.789 187 A CB 0.260 19.221 19.000 -0.065 0.000 1.035 187 A HN 0.648 nan 8.150 nan 0.000 0.491 188 I N 2.648 123.166 120.570 -0.087 0.000 2.534 188 I HA 0.431 4.597 4.170 -0.007 0.000 0.288 188 I C -0.006 175.957 176.117 -0.257 0.000 1.077 188 I CA -0.597 60.641 61.300 -0.102 0.000 1.051 188 I CB 2.123 40.085 38.000 -0.063 0.000 1.234 188 I HN 0.933 nan 8.210 nan 0.000 0.425 189 R N 5.013 125.310 120.500 -0.339 0.000 2.803 189 R HA 0.875 5.211 4.340 -0.007 0.000 0.276 189 R C -1.879 174.254 176.300 -0.280 0.000 0.978 189 R CA -0.808 54.967 56.100 -0.542 0.000 0.939 189 R CB 2.254 31.913 30.300 -1.068 0.000 1.179 189 R HN 0.296 nan 8.270 nan 0.000 0.472 190 V N 1.726 121.520 119.914 -0.200 0.000 2.495 190 V HA 0.257 4.373 4.120 -0.007 0.000 0.298 190 V C -0.947 175.088 176.094 -0.098 0.000 1.031 190 V CA -0.622 61.609 62.300 -0.115 0.000 0.871 190 V CB 1.669 33.457 31.823 -0.058 0.000 0.988 190 V HN 0.795 nan 8.190 nan 0.000 0.432 191 D N 3.330 123.653 120.400 -0.128 0.000 2.440 191 D HA 0.379 5.015 4.640 -0.007 0.000 0.239 191 D C 0.386 176.538 176.300 -0.246 0.000 1.084 191 D CA -0.309 53.613 54.000 -0.130 0.000 0.843 191 D CB 2.205 42.958 40.800 -0.078 0.000 1.097 191 D HN 0.215 nan 8.370 nan 0.000 0.531 192 V N 3.023 122.726 119.914 -0.352 0.000 3.406 192 V HA 0.015 4.131 4.120 -0.007 0.000 0.263 192 V C 0.897 176.794 176.094 -0.328 0.000 1.172 192 V CA -0.094 61.889 62.300 -0.529 0.000 1.140 192 V CB -0.928 30.311 31.823 -0.974 0.000 0.784 192 V HN 0.730 nan 8.190 nan 0.000 0.467 193 N N 1.379 119.965 118.700 -0.191 0.000 2.714 193 N HA -0.291 4.445 4.740 -0.007 0.000 0.252 193 N C 0.687 176.201 175.510 0.006 0.000 1.014 193 N CA 1.273 54.284 53.050 -0.064 0.000 0.735 193 N CB -0.882 37.499 38.487 -0.175 0.000 0.924 193 N HN 0.841 nan 8.380 nan 0.000 0.540 194 Q N -4.465 115.310 119.800 -0.041 0.000 2.324 194 Q HA -0.252 4.084 4.340 -0.007 0.000 0.200 194 Q C 1.431 177.421 176.000 -0.016 0.000 0.645 194 Q CA 1.389 57.193 55.803 0.000 0.000 1.377 194 Q CB -1.810 26.969 28.738 0.068 0.000 1.486 194 Q HN 0.606 nan 8.270 nan 0.000 0.796 195 G N 0.044 108.777 108.800 -0.112 0.000 2.475 195 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.220 195 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.220 195 G C 0.569 175.532 174.900 0.106 0.000 1.125 195 G CA 1.078 46.135 45.100 -0.072 0.000 0.755 195 G HN 0.418 nan 8.290 nan 0.000 0.565 196 W N 0.270 121.585 121.300 0.024 0.000 3.139 196 W HA 0.258 4.914 4.660 -0.006 0.000 0.260 196 W C 1.395 177.930 176.519 0.028 0.000 1.312 196 W CA 0.078 57.437 57.345 0.023 0.000 1.606 196 W CB 0.043 29.518 29.460 0.024 0.000 1.118 196 W HN 0.144 nan 8.180 nan 0.000 0.675 197 K N -0.542 119.986 120.400 0.213 0.000 6.581 197 K HA -0.312 4.004 4.320 -0.007 0.000 0.456 197 K C 0.276 176.952 176.600 0.127 0.000 0.402 197 K CA 2.378 58.747 56.287 0.138 0.000 1.893 197 K CB -2.037 30.531 32.500 0.113 0.000 0.843 197 K HN 0.498 nan 8.250 nan 0.000 0.751 198 N N -1.263 117.523 118.700 0.143 0.000 2.761 198 N HA 0.393 5.129 4.740 -0.007 0.000 0.283 198 N C 0.581 176.172 175.510 0.135 0.000 1.377 198 N CA 0.011 53.129 53.050 0.114 0.000 0.791 198 N CB 0.842 39.375 38.487 0.076 0.000 1.540 198 N HN -0.046 nan 8.380 nan 0.000 0.539 199 S N -1.464 114.310 115.700 0.123 0.000 2.406 199 S HA -0.027 4.439 4.470 -0.007 0.000 0.228 199 S C 1.818 176.489 174.600 0.118 0.000 1.020 199 S CA 0.731 59.024 58.200 0.156 0.000 0.965 199 S CB -0.991 62.359 63.200 0.249 0.000 0.798 199 S HN 0.750 nan 8.310 nan 0.000 0.488 200 A N 3.245 126.115 122.820 0.082 0.000 1.858 200 A HA -0.127 4.189 4.320 -0.007 0.000 0.216 200 A C 2.185 179.768 177.584 -0.001 0.000 1.190 200 A CA 1.768 53.831 52.037 0.043 0.000 0.617 200 A CB -0.989 18.027 19.000 0.027 0.000 0.827 200 A HN 0.556 nan 8.150 nan 0.000 0.443 201 N N -0.265 118.435 118.700 0.000 0.000 2.120 201 N HA -0.102 4.634 4.740 -0.007 0.000 0.188 201 N C 1.768 177.166 175.510 -0.186 0.000 1.024 201 N CA 1.913 54.916 53.050 -0.080 0.000 0.852 201 N CB -0.911 37.568 38.487 -0.012 0.000 1.003 201 N HN 0.512 nan 8.380 nan 0.000 0.424 202 T N 1.939 116.489 114.554 -0.008 0.000 2.708 202 T HA -0.005 4.341 4.350 -0.007 0.000 0.266 202 T C 2.140 176.798 174.700 -0.069 0.000 1.037 202 T CA 0.701 62.829 62.100 0.048 0.000 1.146 202 T CB -0.303 68.732 68.868 0.279 0.000 0.865 202 T HN 0.133 nan 8.240 nan 0.000 0.435 203 L N 0.671 121.884 121.223 -0.016 0.000 2.131 203 L HA -0.109 4.227 4.340 -0.007 0.000 0.210 203 L C 2.875 179.696 176.870 -0.081 0.000 1.092 203 L CA 1.084 55.908 54.840 -0.026 0.000 0.759 203 L CB -0.916 41.147 42.059 0.006 0.000 0.903 203 L HN 0.299 nan 8.230 nan 0.000 0.435 204 T N -0.269 114.211 114.554 -0.124 0.000 2.777 204 T HA -0.123 4.223 4.350 -0.007 0.000 0.266 204 T C 2.020 176.589 174.700 -0.219 0.000 1.040 204 T CA 1.243 63.256 62.100 -0.145 0.000 1.141 204 T CB -0.135 68.645 68.868 -0.145 0.000 0.868 204 T HN 0.444 nan 8.240 nan 0.000 0.444 205 A N 1.453 124.035 122.820 -0.396 0.000 1.902 205 A HA 0.036 4.352 4.320 -0.007 0.000 0.217 205 A C 2.240 179.658 177.584 -0.277 0.000 1.181 205 A CA 1.111 52.823 52.037 -0.543 0.000 0.623 205 A CB -0.831 17.330 19.000 -1.399 0.000 0.818 205 A HN 0.488 nan 8.150 nan 0.000 0.443 206 L N -0.937 120.182 121.223 -0.174 0.000 2.265 206 L HA -0.176 4.160 4.340 -0.007 0.000 0.215 206 L C 2.665 179.527 176.870 -0.013 0.000 1.117 206 L CA 1.051 55.873 54.840 -0.029 0.000 0.782 206 L CB -0.555 41.519 42.059 0.025 0.000 0.914 206 L HN 0.390 nan 8.230 nan 0.000 0.441 207 R N -0.372 120.104 120.500 -0.040 0.000 2.120 207 R HA -0.084 4.252 4.340 -0.007 0.000 0.234 207 R C 1.901 178.209 176.300 0.013 0.000 1.123 207 R CA 1.371 57.462 56.100 -0.016 0.000 0.975 207 R CB -0.245 30.034 30.300 -0.035 0.000 0.866 207 R HN 0.226 nan 8.270 nan 0.000 0.446 208 S N 0.290 115.995 115.700 0.008 0.000 2.577 208 S HA 0.217 4.683 4.470 -0.007 0.000 0.219 208 S C 1.137 175.809 174.600 0.121 0.000 0.962 208 S CA 0.097 58.338 58.200 0.069 0.000 0.921 208 S CB 0.416 63.632 63.200 0.025 0.000 0.789 208 S HN 0.198 nan 8.310 nan 0.000 0.497 209 L N 0.170 121.437 121.223 0.072 0.000 2.858 209 L HA 0.329 4.665 4.340 -0.007 0.000 0.251 209 L C 2.177 179.060 176.870 0.021 0.000 1.149 209 L CA 0.018 54.869 54.840 0.020 0.000 0.955 209 L CB -0.232 41.849 42.059 0.038 0.000 1.289 209 L HN 0.346 nan 8.230 nan 0.000 0.542 210 G N 0.555 109.419 108.800 0.108 0.000 2.432 210 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.219 210 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.219 210 G C 1.335 176.301 174.900 0.110 0.000 1.135 210 G CA 0.766 45.926 45.100 0.101 0.000 0.767 210 G HN 0.597 nan 8.290 nan 0.000 0.550 211 H N -0.285 118.789 119.070 0.007 0.000 2.526 211 H HA 0.289 4.844 4.556 -0.002 0.000 0.274 211 H C 1.490 176.821 175.328 0.005 0.000 0.999 211 H CA -0.318 55.733 56.048 0.005 0.000 1.157 211 H CB -0.323 29.439 29.762 0.001 0.000 1.407 211 H HN 0.322 nan 8.280 nan 0.000 0.568 212 L N 0.417 121.415 121.223 -0.375 0.000 2.628 212 L HA 0.074 4.410 4.340 -0.007 0.000 0.229 212 L C 0.270 177.062 176.870 -0.130 0.000 1.137 212 L CA -0.114 54.543 54.840 -0.305 0.000 0.909 212 L CB -0.401 41.463 42.059 -0.325 0.000 1.137 212 L HN 0.193 nan 8.230 nan 0.000 0.470 213 N N 1.731 120.388 118.700 -0.072 0.000 2.671 213 N HA -0.199 4.537 4.740 -0.007 0.000 0.261 213 N C -0.594 174.890 175.510 -0.044 0.000 1.053 213 N CA 0.227 53.256 53.050 -0.034 0.000 0.732 213 N CB -0.564 37.908 38.487 -0.025 0.000 0.887 213 N HN 0.092 nan 8.380 nan 0.000 0.546 214 I N 0.866 121.414 120.570 -0.037 0.000 2.342 214 I HA 0.113 4.279 4.170 -0.007 0.000 0.291 214 I C 1.370 177.464 176.117 -0.038 0.000 1.010 214 I CA -0.260 61.007 61.300 -0.055 0.000 1.308 214 I CB 1.164 39.147 38.000 -0.027 0.000 1.400 214 I HN 0.244 nan 8.210 nan 0.000 0.488 215 D N 5.650 125.974 120.400 -0.128 0.000 2.117 215 D HA -0.109 4.527 4.640 -0.007 0.000 0.197 215 D C 0.019 176.433 176.300 0.189 0.000 0.987 215 D CA 1.900 55.858 54.000 -0.070 0.000 0.829 215 D CB 0.162 40.739 40.800 -0.372 0.000 0.961 215 D HN 0.688 nan 8.370 nan 0.000 0.460 216 W N -1.278 120.033 121.300 0.017 0.000 3.173 216 W HA 0.454 5.110 4.660 -0.006 0.000 0.313 216 W C -1.937 174.591 176.519 0.015 0.000 1.228 216 W CA -0.953 56.402 57.345 0.017 0.000 1.185 216 W CB 0.368 29.834 29.460 0.010 0.000 1.390 216 W HN -0.412 nan 8.180 nan 0.000 0.568 217 I N 2.473 123.242 120.570 0.332 0.000 2.339 217 I HA 0.290 4.456 4.170 -0.007 0.000 0.290 217 I C -0.213 176.034 176.117 0.216 0.000 0.994 217 I CA -0.801 60.622 61.300 0.205 0.000 1.191 217 I CB 1.235 39.347 38.000 0.187 0.000 1.343 217 I HN 0.700 nan 8.210 nan 0.000 0.458 218 E N 5.590 125.884 120.200 0.158 0.000 2.156 218 E HA 0.190 4.536 4.350 -0.007 0.000 0.279 218 E C -0.298 176.302 176.600 0.001 0.000 0.965 218 E CA -0.605 55.865 56.400 0.117 0.000 0.789 218 E CB 0.859 30.660 29.700 0.169 0.000 1.098 218 E HN 0.422 nan 8.360 nan 0.000 0.397 219 Q N 3.795 123.603 119.800 0.013 0.000 2.429 219 Q HA -0.163 4.173 4.340 -0.007 0.000 0.365 219 Q C -1.971 173.998 176.000 -0.052 0.000 1.384 219 Q CA 0.742 56.544 55.803 -0.002 0.000 1.089 219 Q CB -0.297 28.448 28.738 0.011 0.000 1.264 219 Q HN 0.528 nan 8.270 nan 0.000 0.342 220 P HA -0.079 nan 4.420 nan 0.000 0.221 220 P C 0.545 177.879 177.300 0.056 0.000 1.150 220 P CA 1.407 64.479 63.100 -0.047 0.000 0.800 220 P CB 0.079 31.891 31.700 0.187 0.000 0.787 221 V N -2.036 117.927 119.914 0.081 0.000 3.193 221 V HA 0.445 4.561 4.120 -0.007 0.000 0.320 221 V C 0.772 176.904 176.094 0.064 0.000 1.112 221 V CA -1.895 60.461 62.300 0.094 0.000 1.026 221 V CB 0.926 32.811 31.823 0.104 0.000 1.128 221 V HN 0.000 nan 8.190 nan 0.000 0.452 222 I N 0.222 120.831 120.570 0.066 0.000 2.815 222 I HA 0.372 4.538 4.170 -0.007 0.000 0.291 222 I C 1.644 177.788 176.117 0.046 0.000 1.209 222 I CA 0.415 61.746 61.300 0.053 0.000 1.431 222 I CB 0.271 38.300 38.000 0.049 0.000 1.351 222 I HN 0.925 nan 8.210 nan 0.000 0.585 223 A N 4.225 127.069 122.820 0.040 0.000 1.884 223 A HA -0.255 4.061 4.320 -0.007 0.000 0.219 223 A C 1.739 179.343 177.584 0.033 0.000 1.197 223 A CA 2.325 54.383 52.037 0.035 0.000 0.637 223 A CB -0.824 18.192 19.000 0.028 0.000 0.827 223 A HN 0.930 nan 8.150 nan 0.000 0.450 224 D N -0.018 120.400 120.400 0.031 0.000 2.351 224 D HA -0.045 4.591 4.640 -0.007 0.000 0.216 224 D C 0.132 176.452 176.300 0.032 0.000 0.968 224 D CA 0.781 54.800 54.000 0.031 0.000 0.899 224 D CB -0.214 40.604 40.800 0.029 0.000 0.907 224 D HN 0.339 nan 8.370 nan 0.000 0.514 225 D N 0.730 121.152 120.400 0.036 0.000 2.563 225 D HA 0.033 4.669 4.640 -0.007 0.000 0.222 225 D C 1.290 177.615 176.300 0.043 0.000 1.145 225 D CA -0.257 53.766 54.000 0.039 0.000 1.001 225 D CB 0.089 40.916 40.800 0.044 0.000 1.049 225 D HN -0.066 nan 8.370 nan 0.000 0.515 226 I N 1.344 121.937 120.570 0.037 0.000 2.439 226 I HA -0.165 4.001 4.170 -0.007 0.000 0.251 226 I C 1.372 177.517 176.117 0.045 0.000 1.139 226 I CA 0.771 62.093 61.300 0.037 0.000 1.438 226 I CB -0.471 37.547 38.000 0.029 0.000 1.085 226 I HN 0.214 nan 8.210 nan 0.000 0.427 227 D N 1.504 121.930 120.400 0.043 0.000 2.123 227 D HA -0.159 4.476 4.640 -0.007 0.000 0.196 227 D C 2.327 178.673 176.300 0.076 0.000 0.992 227 D CA 1.660 55.689 54.000 0.050 0.000 0.833 227 D CB 0.014 40.832 40.800 0.031 0.000 0.954 227 D HN 0.320 nan 8.370 nan 0.000 0.455 228 A N 0.063 122.927 122.820 0.073 0.000 1.933 228 A HA -0.169 4.147 4.320 -0.007 0.000 0.218 228 A C 2.026 179.687 177.584 0.129 0.000 1.175 228 A CA 1.201 53.301 52.037 0.106 0.000 0.628 228 A CB -0.469 18.584 19.000 0.087 0.000 0.814 228 A HN 0.112 nan 8.150 nan 0.000 0.444 229 M N -0.082 119.574 119.600 0.093 0.000 2.117 229 M HA -0.033 4.443 4.480 -0.007 0.000 0.262 229 M C 2.252 178.597 176.300 0.076 0.000 1.065 229 M CA 1.553 56.901 55.300 0.081 0.000 1.114 229 M CB -0.596 32.038 32.600 0.057 0.000 1.361 229 M HN 0.415 nan 8.290 nan 0.000 0.408 230 A N -1.850 121.016 122.820 0.077 0.000 1.930 230 A HA -0.220 4.096 4.320 -0.007 0.000 0.217 230 A C 2.035 179.670 177.584 0.084 0.000 1.175 230 A CA 2.101 54.178 52.037 0.067 0.000 0.627 230 A CB -1.095 17.943 19.000 0.063 0.000 0.815 230 A HN 0.671 nan 8.150 nan 0.000 0.443 231 H N -0.104 118.984 119.070 0.029 0.000 2.357 231 H HA 0.006 4.558 4.556 -0.006 0.000 0.301 231 H C 1.714 177.062 175.328 0.034 0.000 1.082 231 H CA 1.938 58.004 56.048 0.029 0.000 1.342 231 H CB -0.236 29.544 29.762 0.029 0.000 1.389 231 H HN 0.420 nan 8.280 nan 0.000 0.511 232 I N -0.093 120.492 120.570 0.025 0.000 2.226 232 I HA -0.259 3.907 4.170 -0.007 0.000 0.245 232 I C 2.709 178.802 176.117 -0.040 0.000 1.100 232 I CA 1.487 62.779 61.300 -0.014 0.000 1.374 232 I CB -0.311 37.737 38.000 0.079 0.000 1.057 232 I HN 0.224 nan 8.210 nan 0.000 0.413 233 R N 0.945 121.441 120.500 -0.007 0.000 2.120 233 R HA -0.173 4.163 4.340 -0.007 0.000 0.234 233 R C 2.379 178.660 176.300 -0.032 0.000 1.123 233 R CA 1.705 57.803 56.100 -0.004 0.000 0.975 233 R CB -0.148 30.159 30.300 0.011 0.000 0.866 233 R HN 0.470 nan 8.270 nan 0.000 0.446 234 S N -0.615 115.042 115.700 -0.071 0.000 2.522 234 S HA -0.012 4.454 4.470 -0.007 0.000 0.227 234 S C 1.139 175.677 174.600 -0.104 0.000 0.986 234 S CA 0.614 58.767 58.200 -0.079 0.000 0.929 234 S CB 0.219 63.367 63.200 -0.087 0.000 0.769 234 S HN 0.319 nan 8.310 nan 0.000 0.529 235 K N 0.424 120.745 120.400 -0.133 0.000 2.506 235 K HA 0.289 4.605 4.320 -0.007 0.000 0.204 235 K C -0.188 176.381 176.600 -0.052 0.000 1.045 235 K CA -0.046 56.175 56.287 -0.110 0.000 1.074 235 K CB 1.302 33.694 32.500 -0.181 0.000 0.842 235 K HN 0.276 nan 8.250 nan 0.000 0.514 236 T N 0.311 114.848 114.554 -0.027 0.000 2.868 236 T HA 0.121 4.467 4.350 -0.007 0.000 0.306 236 T C -1.257 173.452 174.700 0.015 0.000 1.224 236 T CA -0.713 61.389 62.100 0.003 0.000 1.012 236 T CB 1.430 70.312 68.868 0.023 0.000 1.221 236 T HN 0.196 nan 8.240 nan 0.000 0.499 237 D N 2.427 122.843 120.400 0.027 0.000 2.440 237 D HA 0.197 4.833 4.640 -0.007 0.000 0.216 237 D C 0.006 176.336 176.300 0.050 0.000 1.150 237 D CA -0.219 53.801 54.000 0.033 0.000 0.832 237 D CB -0.128 40.689 40.800 0.028 0.000 0.992 237 D HN 0.195 nan 8.370 nan 0.000 0.502 238 L N 1.427 122.688 121.223 0.062 0.000 2.292 238 L HA 0.414 4.750 4.340 -0.007 0.000 0.284 238 L C -2.178 174.753 176.870 0.102 0.000 1.065 238 L CA -1.787 53.105 54.840 0.087 0.000 0.806 238 L CB 0.954 43.071 42.059 0.098 0.000 1.175 238 L HN -0.238 nan 8.230 nan 0.000 0.431 239 P HA 0.159 nan 4.420 nan 0.000 0.266 239 P C -1.010 176.376 177.300 0.143 0.000 1.195 239 P CA 0.086 63.262 63.100 0.126 0.000 0.768 239 P CB 0.441 32.246 31.700 0.176 0.000 0.838 240 L N 3.144 124.410 121.223 0.070 0.000 2.341 240 L HA 0.605 4.941 4.340 -0.007 0.000 0.278 240 L C 0.042 176.900 176.870 -0.020 0.000 1.005 240 L CA -0.605 54.272 54.840 0.062 0.000 0.818 240 L CB 1.690 43.782 42.059 0.055 0.000 1.259 240 L HN 0.345 nan 8.230 nan 0.000 0.418 241 M N 3.943 123.533 119.600 -0.018 0.000 2.456 241 M HA 0.583 5.059 4.480 -0.007 0.000 0.324 241 M C -1.489 174.792 176.300 -0.032 0.000 1.124 241 M CA -0.450 54.787 55.300 -0.105 0.000 0.959 241 M CB 2.017 34.488 32.600 -0.215 0.000 1.692 241 M HN 0.498 nan 8.290 nan 0.000 0.444 242 I N 3.573 124.115 120.570 -0.046 0.000 2.377 242 I HA 0.243 4.409 4.170 -0.007 0.000 0.293 242 I C -0.275 175.831 176.117 -0.017 0.000 0.987 242 I CA -0.205 61.086 61.300 -0.016 0.000 1.185 242 I CB 1.670 39.663 38.000 -0.013 0.000 1.341 242 I HN 0.801 nan 8.210 nan 0.000 0.455 243 D N 3.043 123.447 120.400 0.007 0.000 3.040 243 D HA 0.008 4.643 4.640 -0.007 0.000 0.221 243 D C 1.421 177.737 176.300 0.027 0.000 1.515 243 D CA 0.546 54.555 54.000 0.016 0.000 1.379 243 D CB 0.196 41.018 40.800 0.037 0.000 0.992 243 D HN 0.455 nan 8.370 nan 0.000 0.234 244 E N 0.129 120.359 120.200 0.051 0.000 2.219 244 E HA -0.018 4.328 4.350 -0.007 0.000 0.198 244 E C 1.809 178.427 176.600 0.031 0.000 0.998 244 E CA 1.262 57.692 56.400 0.051 0.000 0.818 244 E CB -0.408 29.334 29.700 0.070 0.000 0.741 244 E HN 0.409 nan 8.360 nan 0.000 0.477 245 G N 0.008 108.824 108.800 0.027 0.000 2.679 245 G HA2 -0.023 3.933 3.960 -0.007 0.000 0.212 245 G HA3 -0.023 3.933 3.960 -0.007 0.000 0.212 245 G C 0.163 175.070 174.900 0.012 0.000 1.137 245 G CA -0.053 45.060 45.100 0.021 0.000 0.787 245 G HN 0.134 nan 8.290 nan 0.000 0.534 246 L N -0.904 120.322 121.223 0.005 0.000 2.343 246 L HA 0.672 5.007 4.340 -0.007 0.000 0.278 246 L C 0.292 177.157 176.870 -0.008 0.000 0.996 246 L CA -0.597 54.239 54.840 -0.006 0.000 0.831 246 L CB 1.738 43.786 42.059 -0.018 0.000 1.232 246 L HN -0.051 nan 8.230 nan 0.000 0.413 247 K N 1.641 122.034 120.400 -0.012 0.000 2.537 247 K HA 0.355 4.671 4.320 -0.007 0.000 0.216 247 K C 0.319 176.900 176.600 -0.031 0.000 1.349 247 K CA 0.500 56.776 56.287 -0.018 0.000 0.841 247 K CB 0.549 33.041 32.500 -0.014 0.000 1.659 247 K HN 0.719 nan 8.250 nan 0.000 0.435 248 S N -0.667 115.013 115.700 -0.034 0.000 2.786 248 S HA 0.265 4.731 4.470 -0.007 0.000 0.307 248 S C 0.843 175.423 174.600 -0.034 0.000 1.121 248 S CA -0.594 57.579 58.200 -0.045 0.000 0.975 248 S CB 1.535 64.699 63.200 -0.060 0.000 1.220 248 S HN 0.034 nan 8.310 nan 0.000 0.550 249 S N 0.131 115.809 115.700 -0.036 0.000 2.469 249 S HA -0.053 4.413 4.470 -0.007 0.000 0.238 249 S C 1.831 176.426 174.600 -0.008 0.000 0.998 249 S CA 0.892 59.076 58.200 -0.027 0.000 0.957 249 S CB -0.561 62.621 63.200 -0.030 0.000 0.764 249 S HN 0.684 nan 8.310 nan 0.000 0.514 250 R N 1.366 121.867 120.500 0.001 0.000 2.073 250 R HA -0.151 4.185 4.340 -0.007 0.000 0.234 250 R C 1.738 178.047 176.300 0.014 0.000 1.134 250 R CA 1.691 57.802 56.100 0.019 0.000 0.952 250 R CB -0.133 30.191 30.300 0.040 0.000 0.850 250 R HN 0.269 nan 8.270 nan 0.000 0.433 251 E N 0.058 120.262 120.200 0.008 0.000 2.152 251 E HA -0.153 4.193 4.350 -0.007 0.000 0.192 251 E C 1.675 178.275 176.600 -0.000 0.000 0.983 251 E CA 1.133 57.537 56.400 0.007 0.000 0.818 251 E CB -0.143 29.560 29.700 0.005 0.000 0.758 251 E HN 0.228 nan 8.360 nan 0.000 0.467 252 M N 0.521 120.115 119.600 -0.009 0.000 2.159 252 M HA -0.119 4.357 4.480 -0.007 0.000 0.263 252 M C 2.061 178.357 176.300 -0.007 0.000 1.063 252 M CA 1.600 56.892 55.300 -0.014 0.000 1.110 252 M CB 0.008 32.594 32.600 -0.023 0.000 1.374 252 M HN -0.085 nan 8.290 nan 0.000 0.411 253 R N -0.539 119.960 120.500 -0.002 0.000 2.081 253 R HA -0.186 4.150 4.340 -0.007 0.000 0.235 253 R C 2.127 178.430 176.300 0.005 0.000 1.131 253 R CA 2.117 58.218 56.100 0.002 0.000 0.960 253 R CB -0.239 30.066 30.300 0.007 0.000 0.856 253 R HN 0.590 nan 8.270 nan 0.000 0.436 254 Q N -0.010 119.795 119.800 0.008 0.000 2.079 254 Q HA -0.124 4.211 4.340 -0.007 0.000 0.200 254 Q C 2.227 178.233 176.000 0.010 0.000 0.974 254 Q CA 1.507 57.317 55.803 0.012 0.000 0.840 254 Q CB -0.058 28.690 28.738 0.016 0.000 0.898 254 Q HN 0.418 nan 8.270 nan 0.000 0.430 255 I N 0.566 121.139 120.570 0.005 0.000 2.208 255 I HA -0.294 3.872 4.170 -0.007 0.000 0.245 255 I C 2.170 178.287 176.117 -0.000 0.000 1.097 255 I CA 1.201 62.502 61.300 0.002 0.000 1.363 255 I CB -0.222 37.774 38.000 -0.007 0.000 1.051 255 I HN 0.211 nan 8.210 nan 0.000 0.413 256 I N 0.456 121.025 120.570 -0.002 0.000 2.233 256 I HA -0.257 3.909 4.170 -0.007 0.000 0.243 256 I C 2.577 178.695 176.117 0.002 0.000 1.093 256 I CA 1.091 62.389 61.300 -0.003 0.000 1.380 256 I CB -0.256 37.742 38.000 -0.004 0.000 1.067 256 I HN 0.112 nan 8.210 nan 0.000 0.413 257 K N 1.519 121.923 120.400 0.005 0.000 2.097 257 K HA -0.083 4.233 4.320 -0.007 0.000 0.206 257 K C 1.701 178.307 176.600 0.011 0.000 1.049 257 K CA 1.599 57.891 56.287 0.008 0.000 0.933 257 K CB -0.204 32.301 32.500 0.010 0.000 0.717 257 K HN 0.273 nan 8.250 nan 0.000 0.442 258 L N 0.513 121.744 121.223 0.013 0.000 2.607 258 L HA 0.179 4.515 4.340 -0.007 0.000 0.228 258 L C -0.313 176.568 176.870 0.018 0.000 1.123 258 L CA 0.038 54.889 54.840 0.019 0.000 0.890 258 L CB -0.291 41.782 42.059 0.024 0.000 1.103 258 L HN 0.239 nan 8.230 nan 0.000 0.468 259 E N 0.035 120.242 120.200 0.011 0.000 2.297 259 E HA -0.275 4.071 4.350 -0.007 0.000 0.228 259 E C 1.039 177.645 176.600 0.011 0.000 1.213 259 E CA 0.299 56.704 56.400 0.008 0.000 0.712 259 E CB -0.852 28.854 29.700 0.009 0.000 1.202 259 E HN 0.588 nan 8.360 nan 0.000 0.376 260 A N -0.270 122.557 122.820 0.011 0.000 2.218 260 A HA 0.483 4.799 4.320 -0.007 0.000 0.209 260 A C 0.827 178.417 177.584 0.010 0.000 1.168 260 A CA 1.056 53.103 52.037 0.018 0.000 0.804 260 A CB 0.512 19.525 19.000 0.022 0.000 0.834 260 A HN 0.544 nan 8.150 nan 0.000 0.482 261 A N -1.295 121.522 122.820 -0.005 0.000 2.606 261 A HA 0.560 4.876 4.320 -0.007 0.000 0.293 261 A C -0.448 177.115 177.584 -0.034 0.000 1.082 261 A CA -0.248 51.778 52.037 -0.019 0.000 0.685 261 A CB 0.527 19.508 19.000 -0.032 0.000 1.284 261 A HN 0.006 nan 8.150 nan 0.000 0.408 262 D N 0.143 120.513 120.400 -0.050 0.000 2.324 262 D HA 0.126 4.762 4.640 -0.007 0.000 0.212 262 D C -0.030 176.199 176.300 -0.119 0.000 0.984 262 D CA 1.169 55.131 54.000 -0.064 0.000 0.885 262 D CB 0.478 41.249 40.800 -0.048 0.000 0.996 262 D HN 0.538 nan 8.370 nan 0.000 0.505 263 K N 0.237 120.537 120.400 -0.167 0.000 2.482 263 K HA 0.542 4.858 4.320 -0.007 0.000 0.257 263 K C -0.901 175.581 176.600 -0.196 0.000 0.969 263 K CA -0.886 55.254 56.287 -0.245 0.000 0.842 263 K CB 3.468 35.682 32.500 -0.477 0.000 1.359 263 K HN -0.210 nan 8.250 nan 0.000 0.441 264 V N -1.414 118.390 119.914 -0.183 0.000 2.841 264 V HA 0.530 4.646 4.120 -0.007 0.000 0.310 264 V C -1.081 174.934 176.094 -0.133 0.000 1.090 264 V CA -0.881 61.342 62.300 -0.129 0.000 0.930 264 V CB 1.892 33.663 31.823 -0.088 0.000 1.014 264 V HN 0.747 nan 8.190 nan 0.000 0.425 265 N N 3.343 121.985 118.700 -0.096 0.000 2.500 265 N HA 0.460 5.196 4.740 -0.007 0.000 0.236 265 N C -0.708 174.764 175.510 -0.064 0.000 1.022 265 N CA -0.371 52.632 53.050 -0.078 0.000 0.935 265 N CB 0.503 38.966 38.487 -0.039 0.000 1.147 265 N HN 0.827 nan 8.380 nan 0.000 0.512 266 I N 2.844 123.368 120.570 -0.077 0.000 2.395 266 I HA 0.195 4.361 4.170 -0.007 0.000 0.289 266 I C 0.356 176.433 176.117 -0.067 0.000 1.023 266 I CA -0.164 61.095 61.300 -0.069 0.000 1.350 266 I CB 0.753 38.705 38.000 -0.079 0.000 1.409 266 I HN 0.157 nan 8.210 nan 0.000 0.507 267 K N 5.542 125.912 120.400 -0.051 0.000 2.482 267 K HA 0.303 4.619 4.320 -0.007 0.000 0.251 267 K C 0.019 176.600 176.600 -0.031 0.000 0.936 267 K CA -0.861 55.399 56.287 -0.046 0.000 0.791 267 K CB 2.447 34.929 32.500 -0.029 0.000 1.213 267 K HN 0.288 nan 8.250 nan 0.000 0.428 268 L N 1.785 122.991 121.223 -0.029 0.000 2.081 268 L HA -0.176 4.160 4.340 -0.007 0.000 0.212 268 L C 1.936 178.817 176.870 0.019 0.000 1.080 268 L CA 1.805 56.645 54.840 -0.001 0.000 0.754 268 L CB -0.330 41.734 42.059 0.007 0.000 0.893 268 L HN 0.741 nan 8.230 nan 0.000 0.433 269 M N -1.202 118.407 119.600 0.016 0.000 2.476 269 M HA -0.121 4.355 4.480 -0.007 0.000 0.262 269 M C 1.922 178.237 176.300 0.025 0.000 1.079 269 M CA 1.322 56.641 55.300 0.031 0.000 1.104 269 M CB -0.833 31.788 32.600 0.035 0.000 1.409 269 M HN 0.251 nan 8.290 nan 0.000 0.467 270 K N -0.655 119.751 120.400 0.011 0.000 2.323 270 K HA 0.030 4.346 4.320 -0.007 0.000 0.197 270 K C 1.792 178.387 176.600 -0.010 0.000 1.043 270 K CA 1.003 57.292 56.287 0.003 0.000 0.997 270 K CB 0.313 32.812 32.500 -0.001 0.000 0.807 270 K HN 0.511 nan 8.250 nan 0.000 0.497 271 C N -2.258 117.036 119.300 -0.009 0.000 3.228 271 C HA 0.509 4.965 4.460 -0.007 0.000 0.290 271 C C 1.318 176.312 174.990 0.006 0.000 1.301 271 C CA -0.013 58.992 59.018 -0.021 0.000 1.703 271 C CB 0.051 27.765 27.740 -0.043 0.000 2.141 271 C HN 0.501 nan 8.230 nan 0.000 0.656 272 G N -0.092 108.737 108.800 0.049 0.000 2.143 272 G HA2 0.436 4.392 3.960 -0.007 0.000 0.175 272 G HA3 0.436 4.392 3.960 -0.007 0.000 0.175 272 G C 0.651 175.680 174.900 0.215 0.000 1.004 272 G CA 0.245 45.423 45.100 0.129 0.000 0.671 272 G HN 2.408 nan 8.290 nan 0.000 0.512 273 G N -1.199 107.682 108.800 0.136 0.000 2.362 273 G HA2 0.145 4.101 3.960 -0.007 0.000 0.517 273 G HA3 0.145 4.101 3.960 -0.007 0.000 0.517 273 G C 0.786 175.749 174.900 0.105 0.000 1.256 273 G CA -0.070 45.130 45.100 0.166 0.000 1.027 273 G HN 0.859 nan 8.290 nan 0.000 0.491 274 I N -0.669 119.965 120.570 0.107 0.000 2.179 274 I HA -0.124 4.042 4.170 -0.007 0.000 0.242 274 I C 2.407 178.522 176.117 -0.002 0.000 1.088 274 I CA 2.041 63.294 61.300 -0.079 0.000 1.357 274 I CB -0.302 37.394 38.000 -0.507 0.000 1.051 274 I HN 0.514 nan 8.210 nan 0.000 0.409 275 Y N 1.953 122.300 120.300 0.080 0.000 2.114 275 Y HA -0.159 4.387 4.550 -0.007 0.000 0.284 275 Y C -0.467 175.358 175.900 -0.124 0.000 1.143 275 Y CA 1.581 59.713 58.100 0.053 0.000 1.135 275 Y CB -1.697 36.851 38.460 0.146 0.000 0.980 275 Y HN 0.111 nan 8.280 nan 0.000 0.499 276 P HA -0.110 nan 4.420 nan 0.000 0.219 276 P C 1.365 178.554 177.300 -0.185 0.000 1.150 276 P CA 2.179 65.142 63.100 -0.228 0.000 0.814 276 P CB -0.248 31.358 31.700 -0.155 0.000 0.787 277 A N -0.502 122.240 122.820 -0.130 0.000 1.902 277 A HA -0.152 4.164 4.320 -0.007 0.000 0.217 277 A C 2.298 179.768 177.584 -0.191 0.000 1.181 277 A CA 1.710 53.671 52.037 -0.127 0.000 0.623 277 A CB -1.702 17.244 19.000 -0.089 0.000 0.818 277 A HN 0.026 nan 8.150 nan 0.000 0.443 278 V N 0.206 119.973 119.914 -0.245 0.000 2.358 278 V HA -0.267 3.849 4.120 -0.007 0.000 0.246 278 V C 2.433 178.177 176.094 -0.583 0.000 1.047 278 V CA 2.299 64.363 62.300 -0.392 0.000 1.035 278 V CB -0.655 30.964 31.823 -0.340 0.000 0.658 278 V HN 0.546 nan 8.190 nan 0.000 0.452 279 K N -0.180 119.956 120.400 -0.440 0.000 2.057 279 K HA -0.128 4.188 4.320 -0.007 0.000 0.207 279 K C 2.125 178.605 176.600 -0.200 0.000 1.049 279 K CA 1.354 57.448 56.287 -0.322 0.000 0.931 279 K CB -0.329 32.002 32.500 -0.282 0.000 0.714 279 K HN 0.355 nan 8.250 nan 0.000 0.440 280 L N 0.512 121.627 121.223 -0.180 0.000 2.083 280 L HA -0.190 4.146 4.340 -0.007 0.000 0.209 280 L C 2.601 179.413 176.870 -0.097 0.000 1.083 280 L CA 1.053 55.825 54.840 -0.113 0.000 0.752 280 L CB -0.569 41.429 42.059 -0.101 0.000 0.899 280 L HN 0.225 nan 8.230 nan 0.000 0.433 281 A N -0.705 122.030 122.820 -0.143 0.000 1.902 281 A HA -0.240 4.076 4.320 -0.007 0.000 0.217 281 A C 1.980 179.569 177.584 0.009 0.000 1.181 281 A CA 1.566 53.549 52.037 -0.090 0.000 0.623 281 A CB -0.914 18.014 19.000 -0.120 0.000 0.818 281 A HN 0.502 nan 8.150 nan 0.000 0.443 282 H N -1.045 117.987 119.070 -0.062 0.000 2.389 282 H HA -0.115 4.436 4.556 -0.007 0.000 0.299 282 H C 2.397 177.694 175.328 -0.052 0.000 1.081 282 H CA 1.326 57.340 56.048 -0.057 0.000 1.345 282 H CB 0.070 29.795 29.762 -0.062 0.000 1.393 282 H HN 0.612 nan 8.280 nan 0.000 0.520 283 Q N 0.409 120.250 119.800 0.069 0.000 2.079 283 Q HA -0.082 4.254 4.340 -0.007 0.000 0.200 283 Q C 2.658 178.661 176.000 0.004 0.000 0.974 283 Q CA 1.051 56.867 55.803 0.020 0.000 0.840 283 Q CB 0.009 28.743 28.738 -0.006 0.000 0.898 283 Q HN 0.441 nan 8.270 nan 0.000 0.430 284 A N 1.128 123.944 122.820 -0.007 0.000 1.933 284 A HA -0.272 4.044 4.320 -0.007 0.000 0.218 284 A C 1.924 179.501 177.584 -0.013 0.000 1.175 284 A CA 1.665 53.690 52.037 -0.019 0.000 0.628 284 A CB -0.561 18.418 19.000 -0.035 0.000 0.814 284 A HN 0.445 nan 8.150 nan 0.000 0.444 285 E N -0.632 119.569 120.200 0.001 0.000 2.118 285 E HA -0.258 4.088 4.350 -0.007 0.000 0.195 285 E C 1.985 178.577 176.600 -0.012 0.000 0.992 285 E CA 1.511 57.908 56.400 -0.005 0.000 0.804 285 E CB -0.231 29.473 29.700 0.008 0.000 0.741 285 E HN 0.671 nan 8.360 nan 0.000 0.458 286 M N -0.048 119.547 119.600 -0.008 0.000 2.149 286 M HA -0.160 4.315 4.480 -0.007 0.000 0.261 286 M C 1.731 178.024 176.300 -0.012 0.000 1.064 286 M CA 2.011 57.304 55.300 -0.012 0.000 1.102 286 M CB -0.005 32.590 32.600 -0.009 0.000 1.369 286 M HN 0.191 nan 8.290 nan 0.000 0.408 287 A N -0.665 122.147 122.820 -0.012 0.000 2.345 287 A HA 0.418 4.734 4.320 -0.007 0.000 0.225 287 A C 1.354 178.928 177.584 -0.016 0.000 1.243 287 A CA 0.534 52.563 52.037 -0.013 0.000 0.875 287 A CB -0.645 18.348 19.000 -0.012 0.000 0.929 287 A HN 0.800 nan 8.150 nan 0.000 0.502 288 G N -0.227 108.563 108.800 -0.018 0.000 2.198 288 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.260 288 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.260 288 G C 0.041 174.924 174.900 -0.028 0.000 1.025 288 G CA 0.441 45.529 45.100 -0.020 0.000 0.769 288 G HN 0.505 nan 8.290 nan 0.000 0.507 289 I N 0.953 121.503 120.570 -0.034 0.000 2.371 289 I HA 0.230 4.395 4.170 -0.007 0.000 0.290 289 I C 0.822 176.901 176.117 -0.064 0.000 1.028 289 I CA -0.507 60.762 61.300 -0.051 0.000 1.345 289 I CB 0.817 38.786 38.000 -0.051 0.000 1.407 289 I HN 0.164 nan 8.210 nan 0.000 0.501 290 E N 4.850 124.997 120.200 -0.088 0.000 2.373 290 E HA 0.231 4.577 4.350 -0.007 0.000 0.267 290 E C -1.003 175.517 176.600 -0.133 0.000 1.032 290 E CA -0.366 55.973 56.400 -0.102 0.000 0.889 290 E CB 1.088 30.710 29.700 -0.130 0.000 0.984 290 E HN 0.537 nan 8.360 nan 0.000 0.425 291 C N 1.878 121.114 119.300 -0.107 0.000 2.493 291 C HA 0.445 4.901 4.460 -0.007 0.000 0.326 291 C C -0.191 174.720 174.990 -0.130 0.000 1.200 291 C CA -0.586 58.363 59.018 -0.116 0.000 1.739 291 C CB 1.268 28.962 27.740 -0.076 0.000 2.300 291 C HN 0.760 nan 8.230 nan 0.000 0.500 292 Q N 0.976 120.687 119.800 -0.149 0.000 2.397 292 Q HA 0.712 5.048 4.340 -0.007 0.000 0.275 292 Q C -1.966 173.951 176.000 -0.137 0.000 1.090 292 Q CA -0.383 55.330 55.803 -0.150 0.000 0.809 292 Q CB 1.961 30.612 28.738 -0.146 0.000 1.362 292 Q HN 0.592 nan 8.270 nan 0.000 0.431 293 V N 3.409 123.222 119.914 -0.170 0.000 2.328 293 V HA 0.574 4.690 4.120 -0.007 0.000 0.278 293 V C 0.492 176.484 176.094 -0.170 0.000 1.021 293 V CA -0.009 62.194 62.300 -0.161 0.000 0.838 293 V CB 0.740 32.456 31.823 -0.178 0.000 0.999 293 V HN 0.871 nan 8.190 nan 0.000 0.447 294 G N 3.553 112.278 108.800 -0.124 0.000 2.736 294 G HA2 0.821 4.777 3.960 -0.007 0.000 0.229 294 G HA3 0.821 4.777 3.960 -0.007 0.000 0.229 294 G C -0.212 174.614 174.900 -0.123 0.000 1.380 294 G CA 0.204 45.239 45.100 -0.108 0.000 1.040 294 G HN 0.973 nan 8.290 nan 0.000 0.568 295 S N -2.583 113.057 115.700 -0.099 0.000 2.661 295 S HA 0.404 4.869 4.470 -0.007 0.000 0.268 295 S C -0.016 174.538 174.600 -0.077 0.000 1.162 295 S CA -0.615 57.526 58.200 -0.097 0.000 0.817 295 S CB 1.346 64.464 63.200 -0.136 0.000 1.141 295 S HN 0.243 nan 8.310 nan 0.000 0.477 296 M N 1.322 120.882 119.600 -0.067 0.000 2.383 296 M HA 0.363 4.839 4.480 -0.007 0.000 0.247 296 M C -0.172 176.036 176.300 -0.154 0.000 1.117 296 M CA 0.041 55.302 55.300 -0.066 0.000 0.995 296 M CB -0.185 32.409 32.600 -0.010 0.000 1.480 296 M HN 0.906 nan 8.290 nan 0.000 0.485 297 V N 1.303 121.102 119.914 -0.192 0.000 3.699 297 V HA -0.222 3.894 4.120 -0.007 0.000 0.431 297 V C -0.390 175.696 176.094 -0.012 0.000 0.673 297 V CA 0.234 62.366 62.300 -0.280 0.000 1.870 297 V CB -1.747 29.768 31.823 -0.513 0.000 2.310 297 V HN 0.586 nan 8.190 nan 0.000 0.488 298 E N 1.971 122.199 120.200 0.047 0.000 2.339 298 E HA 0.797 5.143 4.350 -0.007 0.000 0.262 298 E C 0.290 177.088 176.600 0.330 0.000 0.934 298 E CA -0.195 56.313 56.400 0.181 0.000 0.802 298 E CB 1.806 31.548 29.700 0.070 0.000 1.275 298 E HN 0.823 nan 8.360 nan 0.000 0.427 299 S N -0.213 115.631 115.700 0.240 0.000 2.633 299 S HA 0.078 4.544 4.470 -0.007 0.000 0.257 299 S C 0.959 175.665 174.600 0.178 0.000 1.265 299 S CA -0.185 58.141 58.200 0.209 0.000 0.980 299 S CB 0.962 64.184 63.200 0.037 0.000 1.017 299 S HN 0.393 nan 8.310 nan 0.000 0.577 300 S N -0.150 115.646 115.700 0.160 0.000 2.419 300 S HA -0.083 4.383 4.470 -0.007 0.000 0.233 300 S C 1.824 176.503 174.600 0.131 0.000 1.016 300 S CA 1.049 59.350 58.200 0.169 0.000 0.974 300 S CB -0.743 62.539 63.200 0.137 0.000 0.786 300 S HN 0.514 nan 8.310 nan 0.000 0.492 301 V N 1.862 121.828 119.914 0.087 0.000 2.216 301 V HA -0.212 3.904 4.120 -0.007 0.000 0.243 301 V C 2.662 178.818 176.094 0.104 0.000 1.044 301 V CA 1.934 64.286 62.300 0.086 0.000 0.995 301 V CB -1.260 30.607 31.823 0.074 0.000 0.633 301 V HN 0.549 nan 8.190 nan 0.000 0.446 302 A N -0.574 122.300 122.820 0.089 0.000 1.930 302 A HA -0.159 4.157 4.320 -0.007 0.000 0.217 302 A C 2.445 180.050 177.584 0.035 0.000 1.175 302 A CA 1.971 54.048 52.037 0.067 0.000 0.627 302 A CB -0.654 18.380 19.000 0.056 0.000 0.815 302 A HN 0.505 nan 8.150 nan 0.000 0.443 303 S N -0.324 115.404 115.700 0.048 0.000 2.368 303 S HA -0.159 4.307 4.470 -0.007 0.000 0.225 303 S C 2.322 176.933 174.600 0.019 0.000 1.030 303 S CA 1.504 59.690 58.200 -0.024 0.000 0.999 303 S CB -0.386 62.886 63.200 0.119 0.000 0.844 303 S HN 0.690 nan 8.310 nan 0.000 0.459 304 S N 1.485 117.302 115.700 0.195 0.000 2.356 304 S HA -0.098 4.368 4.470 -0.007 0.000 0.223 304 S C 2.118 176.922 174.600 0.341 0.000 1.032 304 S CA 1.250 59.642 58.200 0.320 0.000 1.005 304 S CB -0.557 62.809 63.200 0.277 0.000 0.867 304 S HN 0.529 nan 8.310 nan 0.000 0.449 305 A N 0.882 123.826 122.820 0.207 0.000 1.917 305 A HA 0.033 4.349 4.320 -0.007 0.000 0.219 305 A C 2.367 180.021 177.584 0.117 0.000 1.182 305 A CA 2.018 54.149 52.037 0.157 0.000 0.633 305 A CB -1.729 17.319 19.000 0.080 0.000 0.819 305 A HN 0.654 nan 8.150 nan 0.000 0.448 306 G N -1.379 107.421 108.800 -0.001 0.000 2.418 306 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.217 306 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.217 306 G C 1.309 176.186 174.900 -0.039 0.000 1.158 306 G CA 1.098 46.135 45.100 -0.105 0.000 0.771 306 G HN 0.405 nan 8.290 nan 0.000 0.545 307 F N 0.750 120.759 119.950 0.098 0.000 2.171 307 F HA 0.033 4.556 4.527 -0.007 0.000 0.300 307 F C 2.640 178.561 175.800 0.203 0.000 1.090 307 F CA 0.873 58.964 58.000 0.153 0.000 1.293 307 F CB -0.652 38.354 39.000 0.011 0.000 1.013 307 F HN 0.203 nan 8.300 nan 0.000 0.486 308 H N -0.825 118.441 119.070 0.327 0.000 2.387 308 H HA -0.106 4.446 4.556 -0.007 0.000 0.299 308 H C 2.427 177.924 175.328 0.281 0.000 1.099 308 H CA 1.755 57.988 56.048 0.308 0.000 1.315 308 H CB -0.329 29.534 29.762 0.168 0.000 1.380 308 H HN 0.127 nan 8.280 nan 0.000 0.513 309 V N 0.851 120.924 119.914 0.266 0.000 2.283 309 V HA -0.198 3.918 4.120 -0.007 0.000 0.243 309 V C 2.853 179.079 176.094 0.221 0.000 1.039 309 V CA 1.401 63.795 62.300 0.157 0.000 1.016 309 V CB -0.976 30.867 31.823 0.033 0.000 0.650 309 V HN 0.437 nan 8.190 nan 0.000 0.449 310 A N -0.209 122.753 122.820 0.236 0.000 1.883 310 A HA -0.233 4.083 4.320 -0.007 0.000 0.217 310 A C 1.986 179.871 177.584 0.501 0.000 1.186 310 A CA 2.044 54.216 52.037 0.226 0.000 0.624 310 A CB -0.861 18.133 19.000 -0.010 0.000 0.822 310 A HN 0.479 nan 8.150 nan 0.000 0.444 311 F N 0.898 121.104 119.950 0.426 0.000 2.546 311 F HA -0.077 4.446 4.527 -0.006 0.000 0.298 311 F C 2.569 178.566 175.800 0.328 0.000 1.120 311 F CA 1.283 59.542 58.000 0.431 0.000 1.456 311 F CB -0.076 38.978 39.000 0.091 0.000 1.088 311 F HN 0.350 nan 8.300 nan 0.000 0.572 312 S N -1.844 114.122 115.700 0.443 0.000 2.556 312 S HA 0.144 4.610 4.470 -0.007 0.000 0.216 312 S C 0.410 175.136 174.600 0.209 0.000 0.970 312 S CA -0.249 58.138 58.200 0.312 0.000 0.912 312 S CB 0.041 63.417 63.200 0.294 0.000 0.790 312 S HN -0.099 nan 8.310 nan 0.000 0.504 313 K N 1.560 122.087 120.400 0.212 0.000 2.426 313 K HA 0.350 4.666 4.320 -0.007 0.000 0.254 313 K C 0.105 176.658 176.600 -0.079 0.000 0.936 313 K CA -0.455 55.851 56.287 0.030 0.000 0.801 313 K CB 2.020 34.563 32.500 0.073 0.000 1.139 313 K HN 0.079 nan 8.250 nan 0.000 0.424 314 K N 1.795 121.849 120.400 -0.577 0.000 2.097 314 K HA -0.094 4.222 4.320 -0.007 0.000 0.206 314 K C 1.512 178.047 176.600 -0.109 0.000 1.049 314 K CA 1.065 56.940 56.287 -0.687 0.000 0.933 314 K CB 0.076 32.012 32.500 -0.941 0.000 0.717 314 K HN 0.440 nan 8.250 nan 0.000 0.442 315 I N 1.373 121.901 120.570 -0.071 0.000 2.756 315 I HA -0.052 4.114 4.170 -0.007 0.000 0.262 315 I C 0.197 176.338 176.117 0.040 0.000 1.225 315 I CA 0.750 62.045 61.300 -0.008 0.000 1.472 315 I CB 0.112 38.103 38.000 -0.015 0.000 1.094 315 I HN 0.081 nan 8.210 nan 0.000 0.454 316 I N 1.037 121.673 120.570 0.111 0.000 2.301 316 I HA 0.079 4.245 4.170 -0.007 0.000 0.292 316 I C 1.187 177.421 176.117 0.196 0.000 1.046 316 I CA 0.071 61.431 61.300 0.099 0.000 1.282 316 I CB 0.664 38.716 38.000 0.086 0.000 1.409 316 I HN 0.167 nan 8.210 nan 0.000 0.484 317 T N 0.072 114.694 114.554 0.115 0.000 3.054 317 T HA 0.200 4.546 4.350 -0.007 0.000 0.255 317 T C 0.439 175.277 174.700 0.229 0.000 1.035 317 T CA -0.169 62.050 62.100 0.197 0.000 0.941 317 T CB 0.057 68.995 68.868 0.116 0.000 1.026 317 T HN 0.564 nan 8.240 nan 0.000 0.533 318 S N 0.441 116.154 115.700 0.023 0.000 2.570 318 S HA 0.748 5.214 4.470 -0.007 0.000 0.270 318 S C -1.090 173.307 174.600 -0.338 0.000 1.149 318 S CA -0.560 57.611 58.200 -0.048 0.000 0.837 318 S CB 1.902 65.189 63.200 0.146 0.000 1.124 318 S HN 0.869 nan 8.310 nan 0.000 0.465 319 V N -1.687 118.030 119.914 -0.329 0.000 2.876 319 V HA 0.818 4.934 4.120 -0.007 0.000 0.312 319 V C -1.000 175.045 176.094 -0.081 0.000 1.085 319 V CA -0.734 61.390 62.300 -0.294 0.000 0.945 319 V CB 1.745 33.364 31.823 -0.341 0.000 1.017 319 V HN 1.056 nan 8.190 nan 0.000 0.428 320 E N 3.355 123.494 120.200 -0.102 0.000 3.117 320 E HA 0.513 4.858 4.350 -0.007 0.000 0.262 320 E C -1.767 174.762 176.600 -0.119 0.000 1.202 320 E CA -0.241 56.125 56.400 -0.056 0.000 0.853 320 E CB 1.587 31.267 29.700 -0.032 0.000 1.426 320 E HN 0.692 nan 8.360 nan 0.000 0.387 321 L N 1.499 122.659 121.223 -0.104 0.000 2.442 321 L HA 0.304 4.640 4.340 -0.007 0.000 0.261 321 L C 0.589 177.513 176.870 0.089 0.000 1.000 321 L CA -0.212 54.532 54.840 -0.161 0.000 0.882 321 L CB 1.410 43.134 42.059 -0.559 0.000 1.207 321 L HN 0.233 nan 8.230 nan 0.000 0.443 322 T N -3.393 111.125 114.554 -0.060 0.000 3.231 322 T HA 0.166 4.512 4.350 -0.007 0.000 0.292 322 T C 1.515 176.014 174.700 -0.334 0.000 1.001 322 T CA 0.277 62.289 62.100 -0.146 0.000 0.920 322 T CB 0.814 69.578 68.868 -0.172 0.000 1.140 322 T HN 0.479 nan 8.240 nan 0.000 0.525 323 G N 3.058 111.668 108.800 -0.317 0.000 2.476 323 G HA2 -0.122 3.834 3.960 -0.007 0.000 0.218 323 G HA3 -0.122 3.834 3.960 -0.007 0.000 0.218 323 G C -0.647 173.910 174.900 -0.572 0.000 1.164 323 G CA 0.859 45.601 45.100 -0.597 0.000 0.768 323 G HN 0.454 nan 8.290 nan 0.000 0.560 324 P HA -0.034 nan 4.420 nan 0.000 0.218 324 P C 1.727 178.919 177.300 -0.179 0.000 1.146 324 P CA 0.761 63.858 63.100 -0.005 0.000 0.813 324 P CB -0.076 31.718 31.700 0.157 0.000 0.778 325 L N -1.801 119.195 121.223 -0.377 0.000 2.509 325 L HA 0.038 4.374 4.340 -0.007 0.000 0.222 325 L C 2.011 178.740 176.870 -0.236 0.000 1.123 325 L CA 0.808 55.462 54.840 -0.310 0.000 0.856 325 L CB -0.321 41.523 42.059 -0.360 0.000 0.985 325 L HN -0.116 nan 8.230 nan 0.000 0.456 326 K N -0.199 119.965 120.400 -0.393 0.000 2.308 326 K HA 0.182 4.498 4.320 -0.007 0.000 0.197 326 K C 0.250 176.674 176.600 -0.295 0.000 1.049 326 K CA 0.232 56.277 56.287 -0.404 0.000 0.991 326 K CB 0.291 32.403 32.500 -0.646 0.000 0.836 326 K HN 0.004 nan 8.250 nan 0.000 0.500 327 F N 1.425 121.330 119.950 -0.076 0.000 2.389 327 F HA 0.072 4.595 4.527 -0.006 0.000 0.337 327 F C 1.929 177.710 175.800 -0.032 0.000 1.112 327 F CA -0.415 57.553 58.000 -0.053 0.000 1.192 327 F CB 0.772 39.738 39.000 -0.055 0.000 1.185 327 F HN -0.054 nan 8.300 nan 0.000 0.552 328 T N -2.181 112.488 114.554 0.192 0.000 3.081 328 T HA 0.165 4.511 4.350 -0.007 0.000 0.255 328 T C 0.361 175.106 174.700 0.075 0.000 1.113 328 T CA 0.170 62.329 62.100 0.098 0.000 1.082 328 T CB -0.040 68.868 68.868 0.068 0.000 0.939 328 T HN 0.457 nan 8.240 nan 0.000 0.506 329 K N 0.451 120.900 120.400 0.082 0.000 2.525 329 K HA 0.476 4.792 4.320 -0.007 0.000 0.254 329 K C -2.394 174.209 176.600 0.005 0.000 0.934 329 K CA -0.658 55.642 56.287 0.022 0.000 0.802 329 K CB 2.020 34.506 32.500 -0.023 0.000 1.295 329 K HN 0.001 nan 8.250 nan 0.000 0.433 330 D N 2.794 123.197 120.400 0.005 0.000 2.732 330 D HA 0.246 4.882 4.640 -0.007 0.000 0.229 330 D C 0.670 176.945 176.300 -0.041 0.000 1.152 330 D CA -0.648 53.352 54.000 0.000 0.000 0.854 330 D CB 1.615 42.471 40.800 0.093 0.000 1.590 330 D HN 0.559 nan 8.370 nan 0.000 0.468 331 I N -0.196 120.328 120.570 -0.077 0.000 3.059 331 I HA 0.391 4.557 4.170 -0.007 0.000 0.270 331 I C 0.919 176.967 176.117 -0.115 0.000 1.238 331 I CA -0.042 61.189 61.300 -0.115 0.000 1.478 331 I CB 0.173 38.077 38.000 -0.160 0.000 1.097 331 I HN 0.187 nan 8.210 nan 0.000 0.455 332 G N 1.930 110.695 108.800 -0.058 0.000 2.667 332 G HA2 0.387 4.343 3.960 -0.007 0.000 0.310 332 G HA3 0.387 4.343 3.960 -0.007 0.000 0.310 332 G C -0.469 174.444 174.900 0.023 0.000 1.259 332 G CA -0.536 44.540 45.100 -0.039 0.000 1.019 332 G HN 0.368 nan 8.290 nan 0.000 0.496 333 N N -0.126 118.599 118.700 0.041 0.000 2.553 333 N HA 0.129 4.864 4.740 -0.007 0.000 0.298 333 N C -0.456 175.129 175.510 0.125 0.000 1.596 333 N CA -0.579 52.517 53.050 0.077 0.000 0.910 333 N CB 0.527 39.039 38.487 0.042 0.000 1.336 333 N HN 0.297 nan 8.380 nan 0.000 0.497 334 L N 1.888 123.208 121.223 0.163 0.000 2.513 334 L HA 0.164 4.500 4.340 -0.007 0.000 0.272 334 L C -0.107 176.910 176.870 0.245 0.000 1.187 334 L CA 0.262 55.206 54.840 0.174 0.000 0.895 334 L CB -0.068 42.123 42.059 0.220 0.000 1.147 334 L HN 0.412 nan 8.230 nan 0.000 0.483 335 H N 4.352 123.442 119.070 0.033 0.000 2.517 335 H HA 0.406 4.958 4.556 -0.007 0.000 0.317 335 H C -1.439 173.874 175.328 -0.024 0.000 1.080 335 H CA -0.163 55.927 56.048 0.069 0.000 1.301 335 H CB 0.447 30.219 29.762 0.017 0.000 1.425 335 H HN 0.601 nan 8.280 nan 0.000 0.471 336 Y N 2.602 122.546 120.300 -0.592 0.000 2.420 336 Y HA 0.227 4.773 4.550 -0.007 0.000 0.334 336 Y C 0.233 175.751 175.900 -0.638 0.000 1.094 336 Y CA -0.757 57.066 58.100 -0.460 0.000 1.126 336 Y CB 1.589 39.936 38.460 -0.188 0.000 1.217 336 Y HN 0.653 nan 8.280 nan 0.000 0.462 337 D N 2.514 122.799 120.400 -0.192 0.000 3.018 337 D HA 0.154 4.790 4.640 -0.007 0.000 0.331 337 D C -0.571 175.754 176.300 0.041 0.000 1.334 337 D CA 0.019 53.974 54.000 -0.074 0.000 0.900 337 D CB 0.768 41.566 40.800 -0.004 0.000 1.059 337 D HN 0.212 nan 8.370 nan 0.000 0.498 338 V N 3.231 123.125 119.914 -0.034 0.000 2.780 338 V HA -0.089 4.027 4.120 -0.007 0.000 0.301 338 V C -0.913 175.101 176.094 -0.133 0.000 1.168 338 V CA -0.067 62.126 62.300 -0.179 0.000 1.305 338 V CB 0.118 31.707 31.823 -0.390 0.000 0.858 338 V HN 0.289 nan 8.190 nan 0.000 0.502 339 P HA 0.211 nan 4.420 nan 0.000 0.253 339 P C -0.549 176.407 177.300 -0.574 0.000 1.508 339 P CA 0.217 63.031 63.100 -0.476 0.000 0.883 339 P CB -0.104 31.258 31.700 -0.563 0.000 1.519 340 F N -0.007 119.904 119.950 -0.065 0.000 2.620 340 F HA 0.529 5.052 4.527 -0.007 0.000 0.320 340 F C 0.090 175.867 175.800 -0.038 0.000 1.069 340 F CA -1.534 56.452 58.000 -0.023 0.000 0.953 340 F CB 1.329 40.307 39.000 -0.037 0.000 1.322 340 F HN -0.314 nan 8.300 nan 0.000 0.479 341 I N 1.902 122.573 120.570 0.169 0.000 2.466 341 I HA 0.601 4.767 4.170 -0.007 0.000 0.289 341 I C -1.095 175.054 176.117 0.053 0.000 1.026 341 I CA -0.637 60.607 61.300 -0.093 0.000 1.078 341 I CB 1.256 39.040 38.000 -0.360 0.000 1.249 341 I HN 0.610 nan 8.210 nan 0.000 0.429 342 R N 6.528 126.961 120.500 -0.111 0.000 2.837 342 R HA 0.762 5.098 4.340 -0.007 0.000 0.271 342 R C -1.514 174.568 176.300 -0.363 0.000 0.993 342 R CA -1.048 55.016 56.100 -0.060 0.000 0.931 342 R CB 1.893 32.170 30.300 -0.037 0.000 1.206 342 R HN 0.475 nan 8.270 nan 0.000 0.474 343 L N 2.168 123.092 121.223 -0.500 0.000 2.346 343 L HA 0.387 4.723 4.340 -0.007 0.000 0.276 343 L C -0.078 176.686 176.870 -0.176 0.000 1.006 343 L CA -1.125 53.421 54.840 -0.491 0.000 0.817 343 L CB 1.741 43.308 42.059 -0.820 0.000 1.272 343 L HN 0.756 nan 8.230 nan 0.000 0.421 344 N N 1.145 119.800 118.700 -0.074 0.000 2.290 344 N HA 0.027 4.763 4.740 -0.007 0.000 0.269 344 N C -0.115 175.448 175.510 0.089 0.000 1.295 344 N CA -0.256 52.798 53.050 0.007 0.000 0.932 344 N CB 0.386 38.880 38.487 0.011 0.000 1.128 344 N HN 0.524 nan 8.380 nan 0.000 0.532 345 E N -1.715 118.534 120.200 0.081 0.000 2.685 345 E HA 0.130 4.476 4.350 -0.007 0.000 0.208 345 E C -0.524 176.098 176.600 0.037 0.000 0.996 345 E CA -0.306 56.156 56.400 0.104 0.000 1.054 345 E CB 0.263 30.026 29.700 0.106 0.000 1.075 345 E HN 0.452 nan 8.360 nan 0.000 0.460 346 K N 1.806 122.225 120.400 0.031 0.000 2.168 346 K HA 0.225 4.540 4.320 -0.007 0.000 0.258 346 K C -2.494 174.098 176.600 -0.012 0.000 1.010 346 K CA -1.781 54.514 56.287 0.012 0.000 0.929 346 K CB 0.166 32.678 32.500 0.021 0.000 0.998 346 K HN -0.134 nan 8.250 nan 0.000 0.479 347 P HA -0.069 nan 4.420 nan 0.000 0.267 347 P C 0.455 177.727 177.300 -0.048 0.000 1.200 347 P CA 0.631 63.708 63.100 -0.039 0.000 0.772 347 P CB 0.557 32.245 31.700 -0.020 0.000 0.855 348 G N 1.606 110.355 108.800 -0.085 0.000 2.596 348 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.295 348 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.295 348 G C 0.848 175.623 174.900 -0.209 0.000 1.240 348 G CA 0.273 45.309 45.100 -0.107 0.000 0.985 348 G HN 0.496 nan 8.290 nan 0.000 0.555 349 L N 2.159 123.312 121.223 -0.116 0.000 2.456 349 L HA 0.256 4.592 4.340 -0.007 0.000 0.224 349 L C 2.517 179.466 176.870 0.132 0.000 1.148 349 L CA 1.160 55.962 54.840 -0.062 0.000 0.825 349 L CB -0.766 41.323 42.059 0.049 0.000 0.937 349 L HN 1.996 nan 8.230 nan 0.000 0.450 350 G N 1.326 110.167 108.800 0.068 0.000 2.168 350 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.257 350 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.257 350 G C 0.261 175.203 174.900 0.069 0.000 0.997 350 G CA 0.784 45.933 45.100 0.082 0.000 0.708 350 G HN 0.528 nan 8.290 nan 0.000 0.520 351 I N -4.242 116.364 120.570 0.060 0.000 3.170 351 I HA 1.002 5.168 4.170 -0.007 0.000 0.312 351 I C -0.488 175.633 176.117 0.007 0.000 1.085 351 I CA -1.703 59.620 61.300 0.039 0.000 0.999 351 I CB 1.882 39.910 38.000 0.047 0.000 1.233 351 I HN -0.119 nan 8.210 nan 0.000 0.467 352 E N 2.289 122.478 120.200 -0.018 0.000 2.199 352 E HA 0.557 4.903 4.350 -0.007 0.000 0.269 352 E C -1.104 175.428 176.600 -0.113 0.000 0.899 352 E CA -0.552 55.819 56.400 -0.047 0.000 0.772 352 E CB 2.179 31.863 29.700 -0.027 0.000 1.155 352 E HN 0.366 nan 8.360 nan 0.000 0.408 353 I N 2.502 122.951 120.570 -0.201 0.000 2.331 353 I HA 0.206 4.372 4.170 -0.007 0.000 0.292 353 I C 0.012 176.010 176.117 -0.199 0.000 0.998 353 I CA -0.635 60.472 61.300 -0.322 0.000 1.267 353 I CB 0.985 38.523 38.000 -0.771 0.000 1.386 353 I HN 0.465 nan 8.210 nan 0.000 0.476 354 N N 6.507 125.110 118.700 -0.162 0.000 2.469 354 N HA 0.053 4.789 4.740 -0.007 0.000 0.239 354 N C 0.953 176.390 175.510 -0.122 0.000 1.053 354 N CA -0.085 52.900 53.050 -0.107 0.000 0.937 354 N CB 1.036 39.476 38.487 -0.077 0.000 1.163 354 N HN 0.411 nan 8.380 nan 0.000 0.509 355 E N 2.294 122.435 120.200 -0.098 0.000 2.118 355 E HA -0.195 4.151 4.350 -0.007 0.000 0.195 355 E C 0.439 176.989 176.600 -0.082 0.000 0.992 355 E CA 1.275 57.620 56.400 -0.092 0.000 0.804 355 E CB 0.250 29.925 29.700 -0.042 0.000 0.741 355 E HN 0.656 nan 8.360 nan 0.000 0.458 356 D N 0.156 120.522 120.400 -0.057 0.000 2.117 356 D HA -0.095 4.541 4.640 -0.007 0.000 0.197 356 D C 1.923 178.190 176.300 -0.054 0.000 0.987 356 D CA 1.326 55.301 54.000 -0.042 0.000 0.829 356 D CB -0.332 40.452 40.800 -0.028 0.000 0.961 356 D HN 0.150 nan 8.370 nan 0.000 0.460 357 T N 1.668 116.182 114.554 -0.068 0.000 2.777 357 T HA -0.126 4.220 4.350 -0.007 0.000 0.266 357 T C 1.976 176.617 174.700 -0.098 0.000 1.040 357 T CA 0.411 62.468 62.100 -0.073 0.000 1.141 357 T CB -0.334 68.489 68.868 -0.074 0.000 0.868 357 T HN 0.020 nan 8.240 nan 0.000 0.444 358 L N 1.429 122.568 121.223 -0.140 0.000 1.989 358 L HA -0.135 4.201 4.340 -0.007 0.000 0.211 358 L C 2.406 179.182 176.870 -0.157 0.000 1.071 358 L CA 1.836 56.556 54.840 -0.200 0.000 0.749 358 L CB -0.781 41.084 42.059 -0.323 0.000 0.890 358 L HN 0.114 nan 8.230 nan 0.000 0.431 359 Q N -0.386 119.346 119.800 -0.114 0.000 2.167 359 Q HA -0.249 4.087 4.340 -0.007 0.000 0.202 359 Q C 2.193 178.184 176.000 -0.014 0.000 0.970 359 Q CA 1.718 57.499 55.803 -0.037 0.000 0.855 359 Q CB -0.327 28.407 28.738 -0.006 0.000 0.911 359 Q HN 0.727 nan 8.270 nan 0.000 0.438 360 E N 0.516 120.698 120.200 -0.029 0.000 2.153 360 E HA -0.129 4.217 4.350 -0.007 0.000 0.194 360 E C 1.635 178.224 176.600 -0.018 0.000 0.988 360 E CA 0.576 56.966 56.400 -0.017 0.000 0.811 360 E CB 0.124 29.809 29.700 -0.025 0.000 0.746 360 E HN 0.295 nan 8.360 nan 0.000 0.466 361 L N 0.503 121.703 121.223 -0.038 0.000 2.567 361 L HA 0.110 4.446 4.340 -0.007 0.000 0.225 361 L C 0.660 177.526 176.870 -0.007 0.000 1.119 361 L CA -0.066 54.749 54.840 -0.042 0.000 0.871 361 L CB 0.346 42.353 42.059 -0.086 0.000 1.036 361 L HN -0.087 nan 8.230 nan 0.000 0.459 362 T N 0.134 114.695 114.554 0.012 0.000 2.834 362 T HA 0.111 4.457 4.350 -0.007 0.000 0.298 362 T C 1.214 175.953 174.700 0.066 0.000 0.966 362 T CA -0.150 61.979 62.100 0.048 0.000 1.141 362 T CB 2.360 71.284 68.868 0.094 0.000 0.905 362 T HN -0.149 nan 8.240 nan 0.000 0.535 363 V N 3.135 123.087 119.914 0.063 0.000 2.795 363 V HA 0.288 4.404 4.120 -0.007 0.000 0.243 363 V C 0.119 176.332 176.094 0.198 0.000 1.069 363 V CA 0.806 63.206 62.300 0.167 0.000 1.089 363 V CB -0.416 31.634 31.823 0.378 0.000 0.756 363 V HN 0.919 nan 8.190 nan 0.000 0.471 364 F N -0.397 119.515 119.950 -0.064 0.000 2.693 364 F HA 0.755 5.278 4.527 -0.007 0.000 0.309 364 F C -1.022 174.667 175.800 -0.183 0.000 1.129 364 F CA -1.221 56.679 58.000 -0.167 0.000 0.948 364 F CB 1.226 40.034 39.000 -0.320 0.000 1.315 364 F HN 0.127 nan 8.300 nan 0.000 0.447 365 Q N 0.482 120.346 119.800 0.106 0.000 2.685 365 Q HA 0.750 5.086 4.340 -0.007 0.000 0.301 365 Q C -2.336 173.789 176.000 0.208 0.000 0.924 365 Q CA -1.071 54.805 55.803 0.122 0.000 0.755 365 Q CB 3.349 32.125 28.738 0.064 0.000 1.470 365 Q HN 0.714 nan 8.270 nan 0.000 0.434 366 D N -0.261 120.201 120.400 0.104 0.000 2.653 366 D HA 0.547 5.183 4.640 -0.007 0.000 0.258 366 D C -1.297 174.876 176.300 -0.211 0.000 1.252 366 D CA -0.402 53.595 54.000 -0.005 0.000 0.777 366 D CB 2.155 42.985 40.800 0.051 0.000 1.339 366 D HN 0.545 nan 8.370 nan 0.000 0.422 367 I N 1.070 121.495 120.570 -0.242 0.000 2.466 367 I HA 0.329 4.495 4.170 -0.007 0.000 0.289 367 I C -0.561 175.394 176.117 -0.270 0.000 1.026 367 I CA -0.933 60.137 61.300 -0.382 0.000 1.078 367 I CB 2.323 40.025 38.000 -0.497 0.000 1.249 367 I HN -0.051 nan 8.210 nan 0.000 0.429 368 V N 6.938 126.695 119.914 -0.263 0.000 2.370 368 V HA 0.531 4.647 4.120 -0.007 0.000 0.283 368 V C 0.106 176.108 176.094 -0.154 0.000 1.023 368 V CA -0.481 61.706 62.300 -0.189 0.000 0.857 368 V CB 1.479 33.186 31.823 -0.192 0.000 0.985 368 V HN 0.735 nan 8.190 nan 0.000 0.443 369 R N 0.000 120.430 120.500 -0.116 0.000 2.786 369 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 369 R CA 0.000 56.047 56.100 -0.088 0.000 0.921 369 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535