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 3jze_1_C DATA FIRST_RESID 5 DATA SEQUENCE SQVLKIRRPD DWHVHLRDGD MLKTVVPYTS EIYGRAIVMP NLASPITTVD DATA SEQUENCE AAIAYRQRIL DAVPAGHDFT PLMTCYLTDS LDADELERGF HEGVFTAAXL DATA SEQUENCE YPANATTNSS HGVTSVDAIM PVLERMEKLG IPLLVHGEVT HADVDIFDRE DATA SEQUENCE ARFIDTVMEP LRQRLTALKV VFEHITTKDA AQYVRDGNDY LAATITPQHL DATA SEQUENCE MFNRNDMLVG GIRPHLYCLP ILKRNIHQQA LRELVASGFT RAFLGTDSAP DATA SEQUENCE HSRHRKETSC GCAGCFNAPS ALGSYAAVFE EMNALAHFEA FCSLNGPQFY DATA SEQUENCE GLPMNTGWVE LVRDEQQIPG NIALADDSLV PFLAGETVRW SVKK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.557 174.600 -0.071 0.000 1.055 5 S CA 0.000 58.148 58.200 -0.088 0.000 1.107 5 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 6 Q N 1.788 121.529 119.800 -0.099 0.000 2.286 6 Q HA 0.408 4.748 4.340 -0.000 0.000 0.290 6 Q C -1.002 175.027 176.000 0.049 0.000 1.049 6 Q CA 0.033 55.823 55.803 -0.022 0.000 0.923 6 Q CB 0.486 29.215 28.738 -0.014 0.000 1.183 6 Q HN 0.660 nan 8.270 nan 0.000 0.383 7 V N 5.778 125.758 119.914 0.111 0.000 2.417 7 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 7 V C -0.707 175.502 176.094 0.191 0.000 1.024 7 V CA -0.828 61.565 62.300 0.154 0.000 0.861 7 V CB 1.485 33.356 31.823 0.079 0.000 0.985 7 V HN 0.670 nan 8.190 nan 0.000 0.436 8 L N 5.439 126.808 121.223 0.244 0.000 2.316 8 L HA 0.547 4.887 4.340 -0.000 0.000 0.280 8 L C -0.267 176.681 176.870 0.130 0.000 1.006 8 L CA -0.147 54.783 54.840 0.150 0.000 0.836 8 L CB 1.171 43.247 42.059 0.029 0.000 1.221 8 L HN 0.662 nan 8.230 nan 0.000 0.418 9 K N 6.623 127.082 120.400 0.098 0.000 2.213 9 K HA 0.679 4.999 4.320 -0.000 0.000 0.270 9 K C -0.988 175.714 176.600 0.169 0.000 1.002 9 K CA -0.604 55.746 56.287 0.104 0.000 0.868 9 K CB 0.878 33.374 32.500 -0.006 0.000 1.093 9 K HN 0.737 nan 8.250 nan 0.000 0.454 10 I N -0.120 120.600 120.570 0.250 0.000 2.934 10 I HA 0.509 4.679 4.170 -0.000 0.000 0.306 10 I C -0.467 175.867 176.117 0.361 0.000 1.110 10 I CA -1.440 60.021 61.300 0.268 0.000 1.019 10 I CB 1.843 39.913 38.000 0.117 0.000 1.227 10 I HN 0.559 nan 8.210 nan 0.000 0.434 11 R N 3.014 123.654 120.500 0.232 0.000 2.640 11 R HA 0.071 4.411 4.340 -0.000 0.000 0.270 11 R C 0.229 176.430 176.300 -0.164 0.000 1.024 11 R CA -0.192 55.802 56.100 -0.176 0.000 1.085 11 R CB 0.495 30.664 30.300 -0.218 0.000 0.963 11 R HN 0.799 nan 8.270 nan 0.000 0.426 12 R N 5.736 126.074 120.500 -0.270 0.000 2.485 12 R HA -0.007 4.333 4.340 -0.000 0.000 0.304 12 R C -1.990 174.213 176.300 -0.162 0.000 0.934 12 R CA -0.736 55.248 56.100 -0.193 0.000 1.102 12 R CB 0.407 30.579 30.300 -0.214 0.000 0.906 12 R HN 0.473 nan 8.270 nan 0.000 0.407 13 P HA 0.215 nan 4.420 nan 0.000 0.293 13 P C -1.171 176.154 177.300 0.043 0.000 1.304 13 P CA -0.273 62.785 63.100 -0.071 0.000 0.767 13 P CB 0.941 32.598 31.700 -0.071 0.000 1.247 14 D N -0.966 119.477 120.400 0.072 0.000 2.601 14 D HA 0.229 4.869 4.640 -0.000 0.000 0.230 14 D C -1.171 174.916 176.300 -0.355 0.000 1.106 14 D CA 0.056 53.938 54.000 -0.196 0.000 0.873 14 D CB 1.879 42.272 40.800 -0.678 0.000 1.515 14 D HN 0.286 nan 8.370 nan 0.000 0.468 15 D N 0.844 120.857 120.400 -0.646 0.000 2.441 15 D HA 0.171 4.811 4.640 -0.000 0.000 0.231 15 D C -0.200 175.767 176.300 -0.556 0.000 1.073 15 D CA -0.562 53.067 54.000 -0.619 0.000 0.850 15 D CB 0.393 40.701 40.800 -0.819 0.000 1.062 15 D HN 0.343 nan 8.370 nan 0.000 0.524 16 W N 2.298 123.581 121.300 -0.028 0.000 3.434 16 W HA 0.144 4.804 4.660 -0.000 0.000 0.297 16 W C 0.534 177.143 176.519 0.150 0.000 1.295 16 W CA -0.292 57.077 57.345 0.040 0.000 1.731 16 W CB -0.232 29.341 29.460 0.188 0.000 1.070 16 W HN 0.522 nan 8.180 nan 0.000 0.726 17 H N -1.059 118.066 119.070 0.091 0.000 3.288 17 H HA 0.363 4.919 4.556 -0.000 0.000 0.337 17 H C -1.709 173.628 175.328 0.015 0.000 1.363 17 H CA -0.538 55.559 56.048 0.081 0.000 1.641 17 H CB 0.435 30.286 29.762 0.149 0.000 2.077 17 H HN -0.199 nan 8.280 nan 0.000 0.522 18 V N 4.878 124.840 119.914 0.081 0.000 3.007 18 V HA 0.421 4.541 4.120 -0.000 0.000 0.311 18 V C -1.178 174.878 176.094 -0.063 0.000 1.120 18 V CA -0.523 61.827 62.300 0.083 0.000 0.980 18 V CB 2.289 34.133 31.823 0.035 0.000 1.033 18 V HN 0.796 nan 8.190 nan 0.000 0.429 19 H N 6.684 125.886 119.070 0.220 0.000 2.551 19 H HA 0.426 4.982 4.556 -0.000 0.000 0.321 19 H C 0.149 175.581 175.328 0.173 0.000 1.028 19 H CA -0.272 55.898 56.048 0.203 0.000 1.215 19 H CB 1.911 31.779 29.762 0.177 0.000 1.414 19 H HN 0.504 nan 8.280 nan 0.000 0.480 20 L N 2.146 123.536 121.223 0.279 0.000 2.585 20 L HA 0.063 4.403 4.340 -0.000 0.000 0.226 20 L C 0.767 177.774 176.870 0.227 0.000 1.113 20 L CA -0.003 54.973 54.840 0.227 0.000 0.876 20 L CB 0.095 42.257 42.059 0.172 0.000 1.072 20 L HN 0.496 nan 8.230 nan 0.000 0.468 21 R N 0.504 121.157 120.500 0.255 0.000 3.938 21 R HA -0.217 4.123 4.340 -0.000 0.000 0.421 21 R C -0.305 176.124 176.300 0.215 0.000 0.241 21 R CA 1.290 57.487 56.100 0.162 0.000 1.341 21 R CB -1.325 29.008 30.300 0.056 0.000 1.049 21 R HN 0.230 nan 8.270 nan 0.000 0.540 22 D N -1.526 118.948 120.400 0.124 0.000 2.665 22 D HA 0.526 5.166 4.640 -0.000 0.000 0.287 22 D C 0.665 177.016 176.300 0.084 0.000 1.266 22 D CA 1.117 55.201 54.000 0.140 0.000 0.830 22 D CB 1.169 41.997 40.800 0.046 0.000 1.356 22 D HN 0.745 nan 8.370 nan 0.000 0.437 23 G N 1.271 110.119 108.800 0.081 0.000 2.596 23 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.295 23 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.295 23 G C 0.874 175.802 174.900 0.046 0.000 1.240 23 G CA 1.058 46.190 45.100 0.053 0.000 0.985 23 G HN 0.631 nan 8.290 nan 0.000 0.555 24 D N -0.734 119.685 120.400 0.032 0.000 2.144 24 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 24 D C 2.523 178.834 176.300 0.018 0.000 0.984 24 D CA 2.287 56.302 54.000 0.025 0.000 0.834 24 D CB -0.133 40.679 40.800 0.019 0.000 0.955 24 D HN 0.395 nan 8.370 nan 0.000 0.465 25 M N 0.112 119.718 119.600 0.009 0.000 2.086 25 M HA -0.052 4.428 4.480 -0.000 0.000 0.261 25 M C 1.990 178.295 176.300 0.008 0.000 1.067 25 M CA 1.312 56.601 55.300 -0.018 0.000 1.116 25 M CB -0.639 31.938 32.600 -0.037 0.000 1.348 25 M HN 0.260 nan 8.290 nan 0.000 0.407 26 L N -0.256 120.997 121.223 0.049 0.000 2.042 26 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 26 L C 2.022 178.931 176.870 0.064 0.000 1.076 26 L CA 1.772 56.661 54.840 0.082 0.000 0.749 26 L CB -0.445 41.692 42.059 0.130 0.000 0.893 26 L HN 0.328 nan 8.230 nan 0.000 0.432 27 K N -0.936 119.494 120.400 0.049 0.000 2.097 27 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 27 K C 1.883 178.508 176.600 0.042 0.000 1.050 27 K CA 1.825 58.134 56.287 0.036 0.000 0.938 27 K CB -0.200 32.316 32.500 0.027 0.000 0.718 27 K HN 0.409 nan 8.250 nan 0.000 0.442 28 T N 0.839 115.426 114.554 0.056 0.000 2.896 28 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 28 T C 2.030 176.857 174.700 0.211 0.000 1.050 28 T CA 1.394 63.554 62.100 0.099 0.000 1.140 28 T CB 0.001 68.908 68.868 0.066 0.000 0.877 28 T HN 0.198 nan 8.240 nan 0.000 0.457 29 V N -0.425 119.593 119.914 0.175 0.000 2.992 29 V HA 0.099 4.219 4.120 -0.000 0.000 0.250 29 V C 2.313 178.594 176.094 0.310 0.000 1.090 29 V CA 0.451 62.956 62.300 0.341 0.000 1.101 29 V CB -0.987 30.928 31.823 0.152 0.000 0.743 29 V HN 0.248 nan 8.190 nan 0.000 0.468 30 V N 1.144 121.140 119.914 0.136 0.000 2.282 30 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 30 V C 0.500 176.579 176.094 -0.026 0.000 1.057 30 V CA 3.072 65.388 62.300 0.027 0.000 1.032 30 V CB -1.979 29.839 31.823 -0.008 0.000 0.645 30 V HN 0.496 nan 8.190 nan 0.000 0.447 31 P HA -0.168 nan 4.420 nan 0.000 0.217 31 P C 1.328 178.575 177.300 -0.088 0.000 1.148 31 P CA 1.521 64.585 63.100 -0.061 0.000 0.828 31 P CB -0.149 31.448 31.700 -0.170 0.000 0.783 32 Y N -1.086 119.268 120.300 0.091 0.000 2.274 32 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 32 Y C 2.416 178.359 175.900 0.071 0.000 1.145 32 Y CA 1.533 59.686 58.100 0.090 0.000 1.203 32 Y CB -1.442 37.099 38.460 0.135 0.000 0.984 32 Y HN -0.028 nan 8.280 nan 0.000 0.533 33 T N -1.302 113.337 114.554 0.143 0.000 2.901 33 T HA -0.116 4.234 4.350 -0.000 0.000 0.252 33 T C 2.162 176.769 174.700 -0.155 0.000 1.035 33 T CA 1.319 63.454 62.100 0.059 0.000 1.142 33 T CB -0.414 68.391 68.868 -0.106 0.000 0.869 33 T HN 0.467 nan 8.240 nan 0.000 0.442 34 S N 1.697 117.122 115.700 -0.458 0.000 2.402 34 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 34 S C 1.951 176.384 174.600 -0.279 0.000 1.021 34 S CA 1.257 59.139 58.200 -0.530 0.000 0.974 34 S CB -0.413 62.572 63.200 -0.358 0.000 0.800 34 S HN 0.607 nan 8.310 nan 0.000 0.484 35 E N 0.510 120.477 120.200 -0.387 0.000 2.110 35 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 35 E C 1.576 177.946 176.600 -0.384 0.000 0.988 35 E CA 1.405 57.367 56.400 -0.729 0.000 0.804 35 E CB -0.009 29.442 29.700 -0.414 0.000 0.745 35 E HN 0.544 nan 8.360 nan 0.000 0.458 36 I N -0.307 120.108 120.570 -0.257 0.000 2.927 36 I HA -0.004 4.166 4.170 -0.000 0.000 0.268 36 I C 0.362 176.191 176.117 -0.480 0.000 1.153 36 I CA 0.534 61.605 61.300 -0.381 0.000 1.459 36 I CB -0.624 37.054 38.000 -0.537 0.000 1.149 36 I HN -0.020 nan 8.210 nan 0.000 0.443 37 Y N 0.572 120.842 120.300 -0.050 0.000 2.342 37 Y HA 0.516 5.066 4.550 -0.000 0.000 0.334 37 Y C 1.595 177.543 175.900 0.080 0.000 1.067 37 Y CA -0.315 57.777 58.100 -0.013 0.000 1.128 37 Y CB 1.205 39.656 38.460 -0.015 0.000 1.200 37 Y HN -0.051 nan 8.280 nan 0.000 0.464 38 G N 2.589 111.450 108.800 0.101 0.000 2.403 38 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.216 38 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.216 38 G C 0.361 175.237 174.900 -0.040 0.000 1.154 38 G CA 0.267 45.380 45.100 0.023 0.000 0.784 38 G HN 0.517 nan 8.290 nan 0.000 0.538 39 R N -1.363 119.063 120.500 -0.125 0.000 2.774 39 R HA 0.686 5.026 4.340 -0.000 0.000 0.272 39 R C -1.438 174.664 176.300 -0.330 0.000 1.000 39 R CA -0.473 55.413 56.100 -0.357 0.000 0.906 39 R CB 2.285 32.303 30.300 -0.471 0.000 1.227 39 R HN 0.214 nan 8.270 nan 0.000 0.468 40 A N 2.029 124.660 122.820 -0.316 0.000 2.520 40 A HA 0.513 4.833 4.320 -0.000 0.000 0.298 40 A C -1.127 176.312 177.584 -0.242 0.000 1.051 40 A CA -0.692 51.195 52.037 -0.249 0.000 0.690 40 A CB 1.260 20.315 19.000 0.091 0.000 1.281 40 A HN 0.491 nan 8.150 nan 0.000 0.402 41 I N 3.035 123.469 120.570 -0.226 0.000 2.308 41 I HA 0.150 4.320 4.170 -0.000 0.000 0.293 41 I C -0.048 176.044 176.117 -0.042 0.000 1.078 41 I CA 0.001 61.252 61.300 -0.082 0.000 1.292 41 I CB 0.596 38.614 38.000 0.029 0.000 1.423 41 I HN 0.305 nan 8.210 nan 0.000 0.493 42 V N 7.539 127.454 119.914 0.001 0.000 2.408 42 V HA 0.177 4.297 4.120 -0.000 0.000 0.267 42 V C 0.836 176.979 176.094 0.080 0.000 1.047 42 V CA -0.575 61.754 62.300 0.048 0.000 0.937 42 V CB 0.876 32.734 31.823 0.058 0.000 0.999 42 V HN 0.552 nan 8.190 nan 0.000 0.472 43 M N 8.212 127.809 119.600 -0.006 0.000 2.245 43 M HA 0.230 4.709 4.480 -0.000 0.000 0.330 43 M C -1.334 175.118 176.300 0.253 0.000 1.098 43 M CA -2.195 53.121 55.300 0.026 0.000 1.172 43 M CB 0.472 32.933 32.600 -0.232 0.000 1.467 43 M HN 0.338 nan 8.290 nan 0.000 0.454 44 P HA 0.055 nan 4.420 nan 0.000 0.268 44 P C -0.196 177.314 177.300 0.351 0.000 1.329 44 P CA 0.182 63.498 63.100 0.359 0.000 0.899 44 P CB -0.277 31.652 31.700 0.383 0.000 1.378 45 N N 1.426 120.366 118.700 0.399 0.000 3.210 45 N HA 0.029 4.769 4.740 -0.000 0.000 0.314 45 N C 0.016 175.551 175.510 0.041 0.000 1.291 45 N CA 0.032 53.209 53.050 0.211 0.000 1.202 45 N CB -0.925 37.611 38.487 0.081 0.000 1.475 45 N HN 0.177 nan 8.380 nan 0.000 0.554 46 L N -0.258 120.930 121.223 -0.059 0.000 2.479 46 L HA 0.290 4.630 4.340 -0.000 0.000 0.248 46 L C 1.819 178.615 176.870 -0.124 0.000 1.205 46 L CA -0.589 54.176 54.840 -0.125 0.000 0.817 46 L CB 0.182 42.081 42.059 -0.267 0.000 1.162 46 L HN 0.197 nan 8.230 nan 0.000 0.486 47 A N 0.399 123.162 122.820 -0.095 0.000 1.915 47 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 47 A C 1.419 178.945 177.584 -0.097 0.000 1.198 47 A CA 2.117 54.113 52.037 -0.067 0.000 0.647 47 A CB -0.416 18.555 19.000 -0.048 0.000 0.825 47 A HN 0.560 nan 8.150 nan 0.000 0.456 48 S N 0.996 116.610 115.700 -0.142 0.000 2.474 48 S HA 0.478 4.948 4.470 -0.000 0.000 0.320 48 S C -2.709 171.742 174.600 -0.249 0.000 1.067 48 S CA -2.044 56.040 58.200 -0.194 0.000 1.127 48 S CB 0.569 63.683 63.200 -0.144 0.000 0.971 48 S HN 0.248 nan 8.310 nan 0.000 0.472 49 P HA 0.009 nan 4.420 nan 0.000 0.266 49 P C -0.316 176.856 177.300 -0.212 0.000 1.186 49 P CA -0.293 62.533 63.100 -0.456 0.000 0.767 49 P CB 0.280 31.332 31.700 -1.079 0.000 0.820 50 I N 3.667 124.209 120.570 -0.046 0.000 2.357 50 I HA 0.011 4.181 4.170 -0.000 0.000 0.300 50 I C 1.577 177.791 176.117 0.163 0.000 1.159 50 I CA 0.734 62.094 61.300 0.100 0.000 1.339 50 I CB -0.924 37.206 38.000 0.217 0.000 1.458 50 I HN 0.459 nan 8.210 nan 0.000 0.577 51 T N -0.025 114.598 114.554 0.115 0.000 3.040 51 T HA 0.157 4.507 4.350 -0.000 0.000 0.266 51 T C 0.614 175.420 174.700 0.178 0.000 1.005 51 T CA -0.199 61.973 62.100 0.120 0.000 0.906 51 T CB 0.154 69.053 68.868 0.051 0.000 1.082 51 T HN 0.514 nan 8.240 nan 0.000 0.531 52 T N -1.579 113.119 114.554 0.240 0.000 2.906 52 T HA 0.614 4.964 4.350 -0.000 0.000 0.295 52 T C 1.077 175.928 174.700 0.252 0.000 1.075 52 T CA -0.559 61.677 62.100 0.227 0.000 1.005 52 T CB 1.805 70.739 68.868 0.111 0.000 1.136 52 T HN -0.186 nan 8.240 nan 0.000 0.498 53 V N 1.075 121.069 119.914 0.133 0.000 2.358 53 V HA -0.109 4.010 4.120 -0.000 0.000 0.246 53 V C 2.312 178.369 176.094 -0.060 0.000 1.047 53 V CA 1.935 64.180 62.300 -0.091 0.000 1.035 53 V CB -0.731 31.038 31.823 -0.091 0.000 0.658 53 V HN 0.880 nan 8.190 nan 0.000 0.452 54 D N 0.569 120.970 120.400 0.001 0.000 2.144 54 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 54 D C 2.209 178.525 176.300 0.027 0.000 0.984 54 D CA 1.612 55.615 54.000 0.005 0.000 0.834 54 D CB -0.314 40.494 40.800 0.014 0.000 0.955 54 D HN 0.447 nan 8.370 nan 0.000 0.465 55 A N 0.877 123.730 122.820 0.053 0.000 1.930 55 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 55 A C 2.292 179.948 177.584 0.121 0.000 1.175 55 A CA 1.973 54.054 52.037 0.073 0.000 0.627 55 A CB -0.587 18.453 19.000 0.068 0.000 0.815 55 A HN 0.230 nan 8.150 nan 0.000 0.443 56 A N -0.019 122.873 122.820 0.120 0.000 1.898 56 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 56 A C 2.102 179.725 177.584 0.066 0.000 1.181 56 A CA 1.436 53.557 52.037 0.139 0.000 0.620 56 A CB -0.569 18.433 19.000 0.003 0.000 0.819 56 A HN 0.481 nan 8.150 nan 0.000 0.442 57 I N -0.212 120.352 120.570 -0.010 0.000 2.226 57 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 57 I C 2.969 179.102 176.117 0.026 0.000 1.100 57 I CA 1.043 62.331 61.300 -0.021 0.000 1.374 57 I CB -0.335 37.639 38.000 -0.043 0.000 1.057 57 I HN 0.354 nan 8.210 nan 0.000 0.413 58 A N 0.174 123.028 122.820 0.057 0.000 1.902 58 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 58 A C 2.322 179.990 177.584 0.141 0.000 1.181 58 A CA 1.619 53.703 52.037 0.077 0.000 0.623 58 A CB -0.989 18.053 19.000 0.069 0.000 0.818 58 A HN 0.504 nan 8.150 nan 0.000 0.443 59 Y N 0.492 120.805 120.300 0.022 0.000 2.163 59 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 59 Y C 2.463 178.387 175.900 0.040 0.000 1.136 59 Y CA 1.829 59.952 58.100 0.038 0.000 1.147 59 Y CB -0.626 37.869 38.460 0.058 0.000 0.987 59 Y HN 0.350 nan 8.280 nan 0.000 0.509 60 R N -0.078 120.401 120.500 -0.035 0.000 2.091 60 R HA -0.269 4.071 4.340 -0.000 0.000 0.238 60 R C 2.329 178.580 176.300 -0.081 0.000 1.136 60 R CA 1.977 57.996 56.100 -0.135 0.000 0.959 60 R CB -0.322 29.928 30.300 -0.084 0.000 0.856 60 R HN 0.353 nan 8.270 nan 0.000 0.437 61 Q N 0.605 120.391 119.800 -0.022 0.000 2.124 61 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 61 Q C 1.878 177.881 176.000 0.005 0.000 0.977 61 Q CA 1.756 57.554 55.803 -0.007 0.000 0.850 61 Q CB -0.008 28.735 28.738 0.007 0.000 0.901 61 Q HN 0.336 nan 8.270 nan 0.000 0.429 62 R N -0.451 120.067 120.500 0.029 0.000 2.115 62 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 62 R C 2.287 178.596 176.300 0.015 0.000 1.111 62 R CA 1.410 57.541 56.100 0.051 0.000 0.976 62 R CB -0.334 30.048 30.300 0.135 0.000 0.870 62 R HN 0.358 nan 8.270 nan 0.000 0.445 63 I N 0.868 121.403 120.570 -0.058 0.000 2.163 63 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 63 I C 2.257 178.386 176.117 0.020 0.000 1.081 63 I CA 1.284 62.552 61.300 -0.054 0.000 1.353 63 I CB -0.296 37.616 38.000 -0.147 0.000 1.054 63 I HN 0.115 nan 8.210 nan 0.000 0.407 64 L N 0.417 121.646 121.223 0.010 0.000 2.042 64 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 64 L C 2.147 179.028 176.870 0.018 0.000 1.076 64 L CA 1.273 56.130 54.840 0.028 0.000 0.749 64 L CB -0.803 41.256 42.059 0.001 0.000 0.893 64 L HN 0.283 nan 8.230 nan 0.000 0.432 65 D N 0.256 120.661 120.400 0.009 0.000 2.182 65 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 65 D C 2.050 178.349 176.300 -0.000 0.000 0.986 65 D CA 1.562 55.565 54.000 0.005 0.000 0.847 65 D CB 0.028 40.835 40.800 0.012 0.000 0.942 65 D HN 0.377 nan 8.370 nan 0.000 0.467 66 A N 0.188 123.012 122.820 0.006 0.000 2.178 66 A HA 0.125 4.445 4.320 -0.000 0.000 0.211 66 A C 0.974 178.540 177.584 -0.030 0.000 1.157 66 A CA -0.102 51.932 52.037 -0.006 0.000 0.780 66 A CB 0.318 19.325 19.000 0.011 0.000 0.828 66 A HN 0.033 nan 8.150 nan 0.000 0.476 67 V N 2.583 122.490 119.914 -0.012 0.000 2.470 67 V HA 0.163 4.283 4.120 -0.000 0.000 0.276 67 V C -2.214 173.799 176.094 -0.136 0.000 1.040 67 V CA -1.298 60.984 62.300 -0.031 0.000 1.008 67 V CB 0.485 32.367 31.823 0.099 0.000 0.990 67 V HN 0.256 nan 8.190 nan 0.000 0.477 68 P HA 0.169 nan 4.420 nan 0.000 0.266 68 P C -0.180 176.916 177.300 -0.339 0.000 1.195 68 P CA -0.010 62.827 63.100 -0.438 0.000 0.768 68 P CB 0.475 31.683 31.700 -0.819 0.000 0.838 69 A N 2.680 125.394 122.820 -0.177 0.000 2.520 69 A HA 0.434 4.753 4.320 -0.000 0.000 0.245 69 A C 1.489 179.049 177.584 -0.040 0.000 1.072 69 A CA 0.836 52.827 52.037 -0.077 0.000 0.761 69 A CB -1.193 17.779 19.000 -0.047 0.000 1.004 69 A HN 0.867 nan 8.150 nan 0.000 0.499 70 G N 1.426 110.247 108.800 0.034 0.000 2.218 70 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 70 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 70 G C 0.149 175.171 174.900 0.203 0.000 0.994 70 G CA 0.260 45.419 45.100 0.099 0.000 0.637 70 G HN 1.019 nan 8.290 nan 0.000 0.505 71 H N 1.367 120.448 119.070 0.019 0.000 2.800 71 H HA 0.318 4.874 4.556 -0.000 0.000 0.291 71 H C -0.633 174.737 175.328 0.070 0.000 1.076 71 H CA -0.320 55.749 56.048 0.034 0.000 1.452 71 H CB 1.183 30.960 29.762 0.025 0.000 1.461 71 H HN 0.130 nan 8.280 nan 0.000 0.488 72 D N 5.016 125.495 120.400 0.132 0.000 2.470 72 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 72 D C -1.122 175.266 176.300 0.146 0.000 1.196 72 D CA -0.056 53.997 54.000 0.088 0.000 0.979 72 D CB -0.714 40.097 40.800 0.018 0.000 1.059 72 D HN 0.250 nan 8.370 nan 0.000 0.515 73 F N 1.688 121.635 119.950 -0.004 0.000 2.561 73 F HA 0.468 4.995 4.527 -0.000 0.000 0.313 73 F C -1.148 174.629 175.800 -0.039 0.000 1.126 73 F CA -0.617 57.372 58.000 -0.019 0.000 0.918 73 F CB 2.047 41.062 39.000 0.024 0.000 1.199 73 F HN -0.094 nan 8.300 nan 0.000 0.444 74 T N 7.426 121.411 114.554 -0.947 0.000 2.864 74 T HA 0.389 4.739 4.350 -0.000 0.000 0.299 74 T C -2.919 171.118 174.700 -1.105 0.000 1.011 74 T CA -1.296 60.324 62.100 -0.799 0.000 0.975 74 T CB 1.503 70.123 68.868 -0.413 0.000 0.962 74 T HN 0.305 nan 8.240 nan 0.000 0.448 75 P HA 0.322 nan 4.420 nan 0.000 0.281 75 P C -0.816 176.300 177.300 -0.306 0.000 1.252 75 P CA -0.500 62.264 63.100 -0.560 0.000 0.778 75 P CB 0.829 32.394 31.700 -0.225 0.000 0.895 76 L N 4.229 125.318 121.223 -0.224 0.000 2.262 76 L HA 0.367 4.707 4.340 -0.000 0.000 0.288 76 L C 0.782 177.652 176.870 0.000 0.000 1.035 76 L CA -0.721 54.055 54.840 -0.108 0.000 0.820 76 L CB 0.719 42.708 42.059 -0.117 0.000 1.204 76 L HN 0.193 nan 8.230 nan 0.000 0.424 77 M N 2.409 122.048 119.600 0.066 0.000 2.247 77 M HA 0.420 4.900 4.480 -0.000 0.000 0.326 77 M C 0.373 176.865 176.300 0.320 0.000 1.134 77 M CA -0.265 55.145 55.300 0.184 0.000 1.136 77 M CB 1.065 33.779 32.600 0.190 0.000 1.454 77 M HN 0.573 nan 8.290 nan 0.000 0.467 78 T N -1.937 112.818 114.554 0.336 0.000 2.916 78 T HA 0.523 4.873 4.350 -0.000 0.000 0.292 78 T C -0.735 174.019 174.700 0.090 0.000 1.055 78 T CA -0.898 61.334 62.100 0.220 0.000 1.009 78 T CB 1.912 70.845 68.868 0.109 0.000 1.118 78 T HN 0.787 nan 8.240 nan 0.000 0.497 79 C N 3.017 122.083 119.300 -0.389 0.000 2.295 79 C HA 0.557 5.017 4.460 -0.000 0.000 0.331 79 C C -0.114 174.787 174.990 -0.149 0.000 1.280 79 C CA -0.894 57.755 59.018 -0.615 0.000 1.746 79 C CB -1.235 25.733 27.740 -1.288 0.000 2.328 79 C HN 0.922 nan 8.230 nan 0.000 0.521 80 Y N 6.788 127.041 120.300 -0.080 0.000 2.587 80 Y HA 0.404 4.954 4.550 -0.000 0.000 0.344 80 Y C 0.236 176.138 175.900 0.003 0.000 1.061 80 Y CA 0.049 58.175 58.100 0.043 0.000 1.370 80 Y CB 0.269 38.790 38.460 0.101 0.000 1.163 80 Y HN 0.634 nan 8.280 nan 0.000 0.527 81 L N 6.577 127.736 121.223 -0.106 0.000 2.416 81 L HA 0.256 4.595 4.340 -0.000 0.000 0.272 81 L C 0.455 177.367 176.870 0.069 0.000 1.161 81 L CA 0.030 54.845 54.840 -0.042 0.000 0.845 81 L CB 0.555 42.553 42.059 -0.102 0.000 1.119 81 L HN 0.729 nan 8.230 nan 0.000 0.464 82 T N -2.756 111.869 114.554 0.119 0.000 2.896 82 T HA 0.256 4.606 4.350 -0.000 0.000 0.297 82 T C 0.364 175.116 174.700 0.088 0.000 1.108 82 T CA -0.881 61.315 62.100 0.161 0.000 1.004 82 T CB 1.858 70.845 68.868 0.198 0.000 1.159 82 T HN 0.426 nan 8.240 nan 0.000 0.499 83 D N 1.260 121.712 120.400 0.086 0.000 2.149 83 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 83 D C 2.050 178.377 176.300 0.045 0.000 0.990 83 D CA 2.086 56.119 54.000 0.055 0.000 0.839 83 D CB -0.182 40.650 40.800 0.055 0.000 0.948 83 D HN 0.719 nan 8.370 nan 0.000 0.460 84 S N -0.460 115.272 115.700 0.053 0.000 2.556 84 S HA 0.104 4.574 4.470 -0.000 0.000 0.216 84 S C 0.698 175.321 174.600 0.038 0.000 0.970 84 S CA -0.600 57.625 58.200 0.041 0.000 0.912 84 S CB -0.089 63.136 63.200 0.041 0.000 0.790 84 S HN 0.087 nan 8.310 nan 0.000 0.504 85 L N 3.503 124.752 121.223 0.044 0.000 2.559 85 L HA 0.258 4.598 4.340 -0.000 0.000 0.282 85 L C -0.041 176.846 176.870 0.028 0.000 1.232 85 L CA 0.476 55.340 54.840 0.039 0.000 0.885 85 L CB 0.159 42.239 42.059 0.035 0.000 1.131 85 L HN 0.152 nan 8.230 nan 0.000 0.498 86 D N 3.641 124.061 120.400 0.034 0.000 2.308 86 D HA 0.254 4.894 4.640 -0.000 0.000 0.251 86 D C 0.839 177.157 176.300 0.030 0.000 1.127 86 D CA 0.437 54.456 54.000 0.032 0.000 0.876 86 D CB 1.879 42.702 40.800 0.039 0.000 1.176 86 D HN 0.744 nan 8.370 nan 0.000 0.446 87 A N 4.232 127.064 122.820 0.020 0.000 1.978 87 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 87 A C 1.615 179.219 177.584 0.034 0.000 1.170 87 A CA 1.417 53.461 52.037 0.011 0.000 0.636 87 A CB -0.213 18.788 19.000 0.001 0.000 0.810 87 A HN 0.630 nan 8.150 nan 0.000 0.448 88 D N -0.688 119.742 120.400 0.050 0.000 2.178 88 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 88 D C 1.856 178.215 176.300 0.099 0.000 0.980 88 D CA 1.537 55.581 54.000 0.073 0.000 0.842 88 D CB -0.220 40.620 40.800 0.065 0.000 0.948 88 D HN 0.618 nan 8.370 nan 0.000 0.472 89 E N 0.329 120.590 120.200 0.102 0.000 2.072 89 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 89 E C 1.887 178.629 176.600 0.236 0.000 0.985 89 E CA 0.393 56.883 56.400 0.150 0.000 0.801 89 E CB -0.246 29.537 29.700 0.138 0.000 0.750 89 E HN 0.154 nan 8.360 nan 0.000 0.452 90 L N 0.967 122.290 121.223 0.166 0.000 2.072 90 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 90 L C 2.173 179.166 176.870 0.205 0.000 1.079 90 L CA 2.128 57.071 54.840 0.171 0.000 0.752 90 L CB -0.648 41.392 42.059 -0.031 0.000 0.906 90 L HN 0.261 nan 8.230 nan 0.000 0.436 91 E N -0.563 119.698 120.200 0.103 0.000 2.051 91 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 91 E C 2.438 179.096 176.600 0.097 0.000 0.991 91 E CA 1.108 57.534 56.400 0.044 0.000 0.799 91 E CB -0.175 29.556 29.700 0.052 0.000 0.748 91 E HN 0.446 nan 8.360 nan 0.000 0.449 92 R N -0.332 120.274 120.500 0.176 0.000 2.073 92 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 92 R C 2.407 178.793 176.300 0.144 0.000 1.134 92 R CA 1.517 57.730 56.100 0.187 0.000 0.952 92 R CB -0.572 29.811 30.300 0.139 0.000 0.850 92 R HN 0.298 nan 8.270 nan 0.000 0.433 93 G N 0.120 109.019 108.800 0.166 0.000 2.442 93 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 93 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 93 G C 1.221 176.182 174.900 0.101 0.000 1.141 93 G CA 0.585 45.682 45.100 -0.006 0.000 0.763 93 G HN 0.387 nan 8.290 nan 0.000 0.554 94 F N 1.190 121.193 119.950 0.087 0.000 2.084 94 F HA -0.003 4.524 4.527 -0.000 0.000 0.296 94 F C 2.614 178.397 175.800 -0.028 0.000 1.111 94 F CA 1.856 59.861 58.000 0.009 0.000 1.224 94 F CB -0.517 38.419 39.000 -0.107 0.000 0.991 94 F HN 0.316 nan 8.300 nan 0.000 0.471 95 H N -0.617 118.472 119.070 0.032 0.000 2.423 95 H HA -0.071 4.485 4.556 -0.000 0.000 0.297 95 H C 1.661 176.918 175.328 -0.118 0.000 1.075 95 H CA 1.356 57.345 56.048 -0.099 0.000 1.342 95 H CB -0.088 29.689 29.762 0.025 0.000 1.395 95 H HN 0.409 nan 8.280 nan 0.000 0.530 96 E N -0.179 120.038 120.200 0.028 0.000 2.502 96 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 96 E C 1.147 177.696 176.600 -0.086 0.000 1.062 96 E CA 0.313 56.694 56.400 -0.031 0.000 0.867 96 E CB 0.547 30.224 29.700 -0.037 0.000 0.888 96 E HN 0.625 nan 8.360 nan 0.000 0.510 97 G N 0.804 109.532 108.800 -0.121 0.000 2.136 97 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 97 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 97 G C 0.898 175.730 174.900 -0.113 0.000 0.989 97 G CA 0.423 45.445 45.100 -0.130 0.000 0.682 97 G HN 0.237 nan 8.290 nan 0.000 0.522 98 V N -0.607 119.216 119.914 -0.151 0.000 2.374 98 V HA 0.342 4.462 4.120 -0.000 0.000 0.241 98 V C 1.196 177.201 176.094 -0.147 0.000 1.034 98 V CA 1.239 63.394 62.300 -0.241 0.000 1.037 98 V CB -0.335 31.218 31.823 -0.450 0.000 0.682 98 V HN 0.227 nan 8.190 nan 0.000 0.463 99 F N 0.732 120.733 119.950 0.085 0.000 2.411 99 F HA 0.407 4.934 4.527 -0.000 0.000 0.355 99 F C 1.323 177.249 175.800 0.209 0.000 1.117 99 F CA -0.524 57.558 58.000 0.138 0.000 1.139 99 F CB 0.906 39.999 39.000 0.155 0.000 1.120 99 F HN -0.173 nan 8.300 nan 0.000 0.493 100 T N 1.667 116.454 114.554 0.389 0.000 3.044 100 T HA 0.492 4.842 4.350 -0.000 0.000 0.255 100 T C 0.569 175.491 174.700 0.371 0.000 1.073 100 T CA 0.897 63.210 62.100 0.355 0.000 1.125 100 T CB 0.146 69.173 68.868 0.265 0.000 0.908 100 T HN 0.642 nan 8.240 nan 0.000 0.480 101 A N -0.058 122.931 122.820 0.281 0.000 2.536 101 A HA 0.877 5.197 4.320 -0.000 0.000 0.293 101 A C -1.496 176.093 177.584 0.009 0.000 1.119 101 A CA -0.386 51.740 52.037 0.148 0.000 0.654 101 A CB 0.584 19.717 19.000 0.221 0.000 1.291 101 A HN 0.338 nan 8.150 nan 0.000 0.439 105 Y N 5.110 125.292 120.300 -0.198 0.000 2.334 105 Y HA 0.509 5.059 4.550 -0.000 0.000 0.336 105 Y C -2.178 173.676 175.900 -0.077 0.000 0.960 105 Y CA -2.296 55.715 58.100 -0.148 0.000 1.164 105 Y CB 1.537 39.857 38.460 -0.234 0.000 1.155 105 Y HN 0.381 nan 8.280 nan 0.000 0.478 106 P HA 0.077 nan 4.420 nan 0.000 0.271 106 P C -0.614 176.744 177.300 0.098 0.000 1.216 106 P CA -0.150 63.028 63.100 0.129 0.000 0.771 106 P CB 0.689 32.490 31.700 0.168 0.000 0.864 107 A N 4.093 126.965 122.820 0.086 0.000 2.573 107 A HA -0.054 4.266 4.320 -0.000 0.000 0.250 107 A C 0.914 178.514 177.584 0.027 0.000 1.049 107 A CA 0.418 52.491 52.037 0.060 0.000 0.767 107 A CB -1.090 17.938 19.000 0.047 0.000 0.965 107 A HN 0.752 nan 8.150 nan 0.000 0.514 108 N N -0.108 118.592 118.700 0.000 0.000 2.782 108 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 108 N C 0.911 176.404 175.510 -0.030 0.000 1.101 108 N CA 1.316 54.350 53.050 -0.026 0.000 0.764 108 N CB -1.555 36.916 38.487 -0.026 0.000 1.122 108 N HN 1.045 nan 8.380 nan 0.000 0.561 109 A N -0.869 121.925 122.820 -0.044 0.000 1.929 109 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 109 A C 1.415 178.910 177.584 -0.147 0.000 1.176 109 A CA 2.371 54.360 52.037 -0.080 0.000 0.628 109 A CB 0.261 19.180 19.000 -0.135 0.000 0.816 109 A HN 0.488 nan 8.150 nan 0.000 0.444 110 T N -3.377 111.068 114.554 -0.182 0.000 2.627 110 T HA 0.367 4.717 4.350 -0.000 0.000 0.294 110 T C -0.813 173.813 174.700 -0.123 0.000 1.230 110 T CA 0.179 62.191 62.100 -0.148 0.000 1.084 110 T CB 0.462 69.227 68.868 -0.172 0.000 1.693 110 T HN 0.063 nan 8.240 nan 0.000 0.465 111 T N 3.687 118.187 114.554 -0.091 0.000 2.871 111 T HA 0.162 4.512 4.350 -0.000 0.000 0.296 111 T C 0.165 174.799 174.700 -0.110 0.000 0.998 111 T CA 0.516 62.582 62.100 -0.057 0.000 1.162 111 T CB -0.447 68.430 68.868 0.015 0.000 0.947 111 T HN 0.662 nan 8.240 nan 0.000 0.536 112 N N 1.467 120.125 118.700 -0.069 0.000 2.714 112 N HA -0.166 4.574 4.740 -0.000 0.000 0.252 112 N C 0.696 176.159 175.510 -0.078 0.000 1.014 112 N CA 1.142 54.153 53.050 -0.066 0.000 0.735 112 N CB -1.213 37.241 38.487 -0.054 0.000 0.924 112 N HN 0.845 nan 8.380 nan 0.000 0.540 113 S N -3.126 112.525 115.700 -0.083 0.000 2.650 113 S HA 0.139 4.609 4.470 -0.000 0.000 0.240 113 S C 1.549 176.165 174.600 0.027 0.000 1.007 113 S CA 0.275 58.461 58.200 -0.023 0.000 0.984 113 S CB 0.383 63.504 63.200 -0.133 0.000 0.910 113 S HN 0.353 nan 8.310 nan 0.000 0.509 114 S N 1.679 117.338 115.700 -0.068 0.000 2.419 114 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 114 S C 1.324 175.811 174.600 -0.189 0.000 1.016 114 S CA 0.793 58.891 58.200 -0.171 0.000 0.974 114 S CB -0.950 62.077 63.200 -0.289 0.000 0.786 114 S HN 0.748 nan 8.310 nan 0.000 0.492 115 H N 1.586 120.701 119.070 0.074 0.000 2.533 115 H HA 0.333 4.888 4.556 -0.000 0.000 0.271 115 H C 1.468 176.971 175.328 0.292 0.000 1.000 115 H CA 0.239 56.356 56.048 0.116 0.000 1.149 115 H CB -0.659 29.101 29.762 -0.004 0.000 1.375 115 H HN 0.535 nan 8.280 nan 0.000 0.582 116 G N 0.940 109.956 108.800 0.360 0.000 2.750 116 G HA2 0.142 4.102 3.960 -0.000 0.000 0.250 116 G HA3 0.142 4.102 3.960 -0.000 0.000 0.250 116 G C 0.167 175.165 174.900 0.163 0.000 1.230 116 G CA -0.462 44.795 45.100 0.262 0.000 0.883 116 G HN 0.079 nan 8.290 nan 0.000 0.573 117 V N 0.274 120.248 119.914 0.100 0.000 2.637 117 V HA 0.182 4.302 4.120 -0.000 0.000 0.296 117 V C 1.710 177.848 176.094 0.073 0.000 1.046 117 V CA 0.809 63.154 62.300 0.075 0.000 1.066 117 V CB 1.133 32.982 31.823 0.043 0.000 0.968 117 V HN 1.036 nan 8.190 nan 0.000 0.483 118 T N -0.655 113.936 114.554 0.060 0.000 3.014 118 T HA 0.188 4.538 4.350 -0.000 0.000 0.250 118 T C 0.513 175.238 174.700 0.041 0.000 1.060 118 T CA 0.464 62.595 62.100 0.051 0.000 1.040 118 T CB 0.194 69.087 68.868 0.042 0.000 0.971 118 T HN 0.865 nan 8.240 nan 0.000 0.497 119 S N -0.533 115.186 115.700 0.032 0.000 2.542 119 S HA 0.485 4.955 4.470 -0.000 0.000 0.276 119 S C 0.434 175.036 174.600 0.004 0.000 1.148 119 S CA -0.559 57.649 58.200 0.014 0.000 0.886 119 S CB 1.547 64.752 63.200 0.008 0.000 1.109 119 S HN -0.098 nan 8.310 nan 0.000 0.458 120 V N 1.534 121.439 119.914 -0.015 0.000 2.515 120 V HA -0.098 4.022 4.120 -0.000 0.000 0.250 120 V C 1.963 178.042 176.094 -0.024 0.000 1.058 120 V CA 2.069 64.354 62.300 -0.026 0.000 1.064 120 V CB -0.854 30.936 31.823 -0.054 0.000 0.675 120 V HN 0.897 nan 8.190 nan 0.000 0.461 121 D N 0.874 121.261 120.400 -0.021 0.000 2.117 121 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 121 D C 2.251 178.545 176.300 -0.010 0.000 0.987 121 D CA 1.624 55.613 54.000 -0.018 0.000 0.829 121 D CB -0.324 40.467 40.800 -0.015 0.000 0.961 121 D HN 0.440 nan 8.370 nan 0.000 0.460 122 A N 0.876 123.695 122.820 -0.002 0.000 1.972 122 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 122 A C 2.080 179.666 177.584 0.003 0.000 1.169 122 A CA 1.142 53.182 52.037 0.005 0.000 0.635 122 A CB -0.678 18.331 19.000 0.015 0.000 0.810 122 A HN 0.460 nan 8.150 nan 0.000 0.446 123 I N -4.863 115.705 120.570 -0.003 0.000 3.914 123 I HA 0.310 4.479 4.170 -0.000 0.000 0.333 123 I C 1.597 177.702 176.117 -0.021 0.000 1.449 123 I CA 0.039 61.334 61.300 -0.009 0.000 1.135 123 I CB 0.207 38.200 38.000 -0.011 0.000 1.073 123 I HN 0.077 nan 8.210 nan 0.000 0.401 124 M N 2.814 122.401 119.600 -0.021 0.000 2.108 124 M HA 0.030 4.509 4.480 -0.000 0.000 0.261 124 M C -0.913 175.370 176.300 -0.029 0.000 1.066 124 M CA 2.118 57.401 55.300 -0.028 0.000 1.107 124 M CB -1.334 31.249 32.600 -0.027 0.000 1.356 124 M HN 0.085 nan 8.290 nan 0.000 0.406 125 P HA -0.117 nan 4.420 nan 0.000 0.216 125 P C 1.754 179.038 177.300 -0.028 0.000 1.150 125 P CA 1.272 64.360 63.100 -0.021 0.000 0.837 125 P CB -0.136 31.558 31.700 -0.011 0.000 0.786 126 V N -0.510 119.385 119.914 -0.030 0.000 2.307 126 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 126 V C 2.449 178.506 176.094 -0.062 0.000 1.045 126 V CA 1.619 63.893 62.300 -0.043 0.000 1.024 126 V CB -1.305 30.493 31.823 -0.042 0.000 0.651 126 V HN 0.061 nan 8.190 nan 0.000 0.449 127 L N -0.278 120.910 121.223 -0.058 0.000 2.083 127 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 127 L C 2.576 179.403 176.870 -0.072 0.000 1.083 127 L CA 1.725 56.524 54.840 -0.068 0.000 0.752 127 L CB -0.697 41.327 42.059 -0.059 0.000 0.899 127 L HN 0.400 nan 8.230 nan 0.000 0.433 128 E N -0.398 119.767 120.200 -0.059 0.000 2.106 128 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 128 E C 2.352 178.916 176.600 -0.060 0.000 0.984 128 E CA 0.634 57.000 56.400 -0.056 0.000 0.806 128 E CB 0.055 29.730 29.700 -0.042 0.000 0.750 128 E HN 0.305 nan 8.360 nan 0.000 0.458 129 R N 0.218 120.682 120.500 -0.061 0.000 2.090 129 R HA 0.026 4.365 4.340 -0.000 0.000 0.228 129 R C 2.164 178.395 176.300 -0.114 0.000 1.110 129 R CA 0.921 56.981 56.100 -0.066 0.000 0.973 129 R CB -0.414 29.855 30.300 -0.050 0.000 0.869 129 R HN 0.298 nan 8.270 nan 0.000 0.440 130 M N 0.180 119.699 119.600 -0.135 0.000 2.159 130 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 130 M C 2.179 178.378 176.300 -0.169 0.000 1.063 130 M CA 1.553 56.738 55.300 -0.193 0.000 1.110 130 M CB -0.274 32.225 32.600 -0.168 0.000 1.374 130 M HN 0.152 nan 8.290 nan 0.000 0.411 131 E N 0.920 121.050 120.200 -0.118 0.000 2.051 131 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 131 E C 1.803 178.354 176.600 -0.081 0.000 0.991 131 E CA 1.280 57.622 56.400 -0.097 0.000 0.799 131 E CB 0.146 29.792 29.700 -0.089 0.000 0.748 131 E HN 0.450 nan 8.360 nan 0.000 0.449 132 K N 0.006 120.363 120.400 -0.071 0.000 2.148 132 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 132 K C 2.132 178.710 176.600 -0.037 0.000 1.050 132 K CA 0.848 57.110 56.287 -0.042 0.000 0.942 132 K CB 0.027 32.513 32.500 -0.024 0.000 0.724 132 K HN 0.225 nan 8.250 nan 0.000 0.446 133 L N -0.356 120.811 121.223 -0.093 0.000 2.446 133 L HA 0.093 4.432 4.340 -0.000 0.000 0.219 133 L C 0.981 177.760 176.870 -0.150 0.000 1.116 133 L CA 0.362 55.134 54.840 -0.112 0.000 0.844 133 L CB 0.023 41.910 42.059 -0.287 0.000 0.970 133 L HN 0.426 nan 8.230 nan 0.000 0.457 134 G N 1.217 109.919 108.800 -0.164 0.000 2.171 134 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.238 134 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.238 134 G C 0.063 174.829 174.900 -0.224 0.000 1.039 134 G CA -0.278 44.747 45.100 -0.126 0.000 0.759 134 G HN 0.269 nan 8.290 nan 0.000 0.501 135 I N 1.821 122.156 120.570 -0.391 0.000 2.325 135 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 135 I C -1.677 174.313 176.117 -0.212 0.000 1.019 135 I CA -2.359 58.694 61.300 -0.412 0.000 1.302 135 I CB 1.317 38.972 38.000 -0.574 0.000 1.401 135 I HN -0.087 nan 8.210 nan 0.000 0.485 136 P HA 0.136 nan 4.420 nan 0.000 0.275 136 P C -0.805 176.451 177.300 -0.074 0.000 1.228 136 P CA -0.471 62.551 63.100 -0.131 0.000 0.786 136 P CB 1.017 32.574 31.700 -0.239 0.000 0.927 137 L N 3.873 125.069 121.223 -0.046 0.000 2.272 137 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 137 L C -0.846 176.011 176.870 -0.022 0.000 1.032 137 L CA -0.260 54.552 54.840 -0.046 0.000 0.810 137 L CB 0.054 42.085 42.059 -0.046 0.000 1.205 137 L HN 0.183 nan 8.230 nan 0.000 0.422 138 L N 6.207 127.403 121.223 -0.045 0.000 2.295 138 L HA 0.627 4.967 4.340 -0.000 0.000 0.285 138 L C -0.723 176.072 176.870 -0.125 0.000 1.035 138 L CA -0.881 53.931 54.840 -0.046 0.000 0.806 138 L CB 1.602 43.639 42.059 -0.035 0.000 1.214 138 L HN 0.305 nan 8.230 nan 0.000 0.426 139 V N 1.493 121.334 119.914 -0.122 0.000 2.540 139 V HA 0.201 4.321 4.120 -0.000 0.000 0.302 139 V C -0.544 175.430 176.094 -0.199 0.000 1.035 139 V CA -0.673 61.523 62.300 -0.172 0.000 0.873 139 V CB 1.749 33.468 31.823 -0.174 0.000 0.992 139 V HN 0.690 nan 8.190 nan 0.000 0.428 140 H N 3.191 122.098 119.070 -0.272 0.000 2.872 140 H HA 0.494 5.049 4.556 -0.000 0.000 0.273 140 H C 0.799 175.893 175.328 -0.389 0.000 1.205 140 H CA -0.095 55.879 56.048 -0.124 0.000 1.342 140 H CB 0.713 30.503 29.762 0.047 0.000 1.469 140 H HN 0.811 nan 8.280 nan 0.000 0.487 141 G N 4.996 113.435 108.800 -0.602 0.000 3.101 141 G HA2 0.136 4.095 3.960 -0.000 0.000 0.272 141 G HA3 0.136 4.095 3.960 -0.000 0.000 0.272 141 G C -0.537 173.824 174.900 -0.899 0.000 0.801 141 G CA -0.390 43.838 45.100 -1.452 0.000 1.978 141 G HN 0.697 nan 8.290 nan 0.000 0.591 142 E N 0.247 120.102 120.200 -0.575 0.000 2.292 142 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 142 E C -0.117 176.610 176.600 0.211 0.000 0.881 142 E CA -0.910 55.478 56.400 -0.019 0.000 0.754 142 E CB 2.898 32.661 29.700 0.105 0.000 1.201 142 E HN 0.250 nan 8.360 nan 0.000 0.425 143 V N -0.157 119.930 119.914 0.288 0.000 3.083 143 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 143 V C 0.731 176.929 176.094 0.173 0.000 1.077 143 V CA 0.189 62.647 62.300 0.263 0.000 1.073 143 V CB 1.212 33.160 31.823 0.207 0.000 1.081 143 V HN 0.957 nan 8.190 nan 0.000 0.474 144 T N -2.346 112.299 114.554 0.152 0.000 3.111 144 T HA 0.187 4.537 4.350 -0.000 0.000 0.284 144 T C 0.582 175.338 174.700 0.094 0.000 0.983 144 T CA -0.010 62.151 62.100 0.102 0.000 0.900 144 T CB -0.689 68.220 68.868 0.068 0.000 1.132 144 T HN 0.914 nan 8.240 nan 0.000 0.531 145 H N 1.717 120.816 119.070 0.048 0.000 3.034 145 H HA 0.391 4.946 4.556 -0.000 0.000 0.324 145 H C 1.597 176.943 175.328 0.030 0.000 1.015 145 H CA 0.666 56.735 56.048 0.034 0.000 1.429 145 H CB 1.324 31.105 29.762 0.032 0.000 1.429 145 H HN 0.316 nan 8.280 nan 0.000 0.585 146 A N 4.632 127.416 122.820 -0.059 0.000 1.986 146 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 146 A C 1.871 179.562 177.584 0.178 0.000 1.171 146 A CA 1.795 53.856 52.037 0.040 0.000 0.640 146 A CB -0.062 18.905 19.000 -0.056 0.000 0.811 146 A HN 0.759 nan 8.150 nan 0.000 0.451 147 D N -0.643 120.004 120.400 0.412 0.000 2.317 147 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 147 D C 0.343 176.720 176.300 0.128 0.000 0.966 147 D CA 0.396 54.531 54.000 0.224 0.000 0.876 147 D CB -0.128 40.766 40.800 0.157 0.000 0.927 147 D HN 0.203 nan 8.370 nan 0.000 0.519 148 V N 1.823 121.824 119.914 0.146 0.000 2.432 148 V HA 0.018 4.138 4.120 -0.000 0.000 0.271 148 V C 0.279 176.428 176.094 0.091 0.000 1.046 148 V CA -0.921 61.435 62.300 0.093 0.000 0.945 148 V CB 1.100 32.979 31.823 0.093 0.000 0.992 148 V HN -0.035 nan 8.190 nan 0.000 0.471 149 D N 3.170 123.624 120.400 0.091 0.000 2.488 149 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 149 D C 1.206 177.558 176.300 0.087 0.000 1.138 149 D CA 0.246 54.312 54.000 0.111 0.000 0.873 149 D CB 0.649 41.539 40.800 0.150 0.000 1.183 149 D HN 0.538 nan 8.370 nan 0.000 0.458 150 I N 3.194 123.781 120.570 0.028 0.000 2.248 150 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 150 I C 1.078 177.065 176.117 -0.217 0.000 1.107 150 I CA 1.265 62.489 61.300 -0.128 0.000 1.373 150 I CB -0.050 37.794 38.000 -0.260 0.000 1.055 150 I HN 0.513 nan 8.210 nan 0.000 0.418 151 F N 0.539 120.508 119.950 0.033 0.000 2.661 151 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 151 F C 1.655 177.448 175.800 -0.013 0.000 1.137 151 F CA 0.580 58.583 58.000 0.006 0.000 1.454 151 F CB -0.253 38.758 39.000 0.018 0.000 1.103 151 F HN 0.130 nan 8.300 nan 0.000 0.577 152 D N -0.843 119.644 120.400 0.144 0.000 2.379 152 D HA 0.073 4.713 4.640 -0.000 0.000 0.208 152 D C 2.024 178.366 176.300 0.071 0.000 1.065 152 D CA 0.169 54.227 54.000 0.097 0.000 0.848 152 D CB -0.101 40.757 40.800 0.097 0.000 0.949 152 D HN 0.190 nan 8.370 nan 0.000 0.509 153 R N 0.767 121.300 120.500 0.055 0.000 2.105 153 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 153 R C 2.009 178.372 176.300 0.105 0.000 1.135 153 R CA 1.114 57.260 56.100 0.076 0.000 0.967 153 R CB -0.007 30.327 30.300 0.056 0.000 0.861 153 R HN 0.277 nan 8.270 nan 0.000 0.442 154 E N 0.680 120.915 120.200 0.057 0.000 2.047 154 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 154 E C 1.994 178.687 176.600 0.155 0.000 0.987 154 E CA 1.041 57.495 56.400 0.090 0.000 0.799 154 E CB -0.040 29.651 29.700 -0.016 0.000 0.752 154 E HN 0.333 nan 8.360 nan 0.000 0.449 155 A N 1.190 124.059 122.820 0.082 0.000 1.908 155 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 155 A C 2.198 179.832 177.584 0.083 0.000 1.181 155 A CA 1.789 53.873 52.037 0.078 0.000 0.627 155 A CB -0.556 18.477 19.000 0.056 0.000 0.818 155 A HN 0.161 nan 8.150 nan 0.000 0.445 156 R N -1.070 119.485 120.500 0.092 0.000 2.096 156 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 156 R C 1.737 178.080 176.300 0.072 0.000 1.127 156 R CA 1.736 57.877 56.100 0.068 0.000 0.968 156 R CB -0.933 29.410 30.300 0.073 0.000 0.861 156 R HN 0.515 nan 8.270 nan 0.000 0.440 157 F N 0.384 120.326 119.950 -0.014 0.000 2.134 157 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 157 F C 1.762 177.490 175.800 -0.120 0.000 1.097 157 F CA 1.672 59.645 58.000 -0.046 0.000 1.264 157 F CB -0.166 38.822 39.000 -0.020 0.000 1.001 157 F HN -0.007 nan 8.300 nan 0.000 0.479 158 I N 0.341 120.954 120.570 0.071 0.000 2.118 158 I HA -0.369 3.801 4.170 -0.000 0.000 0.241 158 I C 1.990 177.943 176.117 -0.274 0.000 1.070 158 I CA 1.819 63.001 61.300 -0.197 0.000 1.327 158 I CB -0.672 37.202 38.000 -0.211 0.000 1.034 158 I HN 0.152 nan 8.210 nan 0.000 0.405 159 D N 0.142 120.448 120.400 -0.157 0.000 2.123 159 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 159 D C 2.300 178.512 176.300 -0.147 0.000 0.976 159 D CA 2.112 56.040 54.000 -0.120 0.000 0.831 159 D CB -0.393 40.372 40.800 -0.059 0.000 0.974 159 D HN 0.431 nan 8.370 nan 0.000 0.469 160 T N -2.210 112.237 114.554 -0.179 0.000 3.035 160 T HA 0.094 4.444 4.350 -0.000 0.000 0.259 160 T C 1.866 176.391 174.700 -0.291 0.000 1.078 160 T CA 0.461 62.449 62.100 -0.186 0.000 1.132 160 T CB 0.069 68.858 68.868 -0.132 0.000 0.900 160 T HN -0.006 nan 8.240 nan 0.000 0.480 161 V N -0.214 119.389 119.914 -0.519 0.000 3.029 161 V HA 0.307 4.427 4.120 -0.000 0.000 0.230 161 V C 2.277 178.007 176.094 -0.607 0.000 1.254 161 V CA 0.562 62.455 62.300 -0.679 0.000 1.276 161 V CB -0.036 31.037 31.823 -1.251 0.000 1.080 161 V HN 0.281 nan 8.190 nan 0.000 0.495 162 M N 1.211 120.375 119.600 -0.727 0.000 2.067 162 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 162 M C 2.002 178.200 176.300 -0.169 0.000 1.069 162 M CA 2.335 57.409 55.300 -0.376 0.000 1.117 162 M CB -0.430 31.966 32.600 -0.340 0.000 1.334 162 M HN 0.364 nan 8.290 nan 0.000 0.407 163 E N -0.348 119.759 120.200 -0.154 0.000 2.051 163 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 163 E C -0.804 175.781 176.600 -0.025 0.000 0.991 163 E CA 1.854 58.261 56.400 0.010 0.000 0.799 163 E CB -1.472 28.246 29.700 0.029 0.000 0.748 163 E HN 0.343 nan 8.360 nan 0.000 0.449 164 P HA -0.112 nan 4.420 nan 0.000 0.217 164 P C 1.708 178.964 177.300 -0.073 0.000 1.150 164 P CA 0.990 64.045 63.100 -0.075 0.000 0.832 164 P CB -0.148 31.492 31.700 -0.100 0.000 0.787 165 L N -0.418 120.745 121.223 -0.099 0.000 1.994 165 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 165 L C 2.434 179.271 176.870 -0.054 0.000 1.071 165 L CA 1.798 56.589 54.840 -0.083 0.000 0.745 165 L CB -0.289 41.708 42.059 -0.102 0.000 0.892 165 L HN -0.172 nan 8.230 nan 0.000 0.431 166 R N -0.829 119.654 120.500 -0.029 0.000 2.115 166 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 166 R C 2.225 178.507 176.300 -0.030 0.000 1.111 166 R CA 1.038 57.132 56.100 -0.011 0.000 0.976 166 R CB -0.232 30.101 30.300 0.054 0.000 0.870 166 R HN 0.507 nan 8.270 nan 0.000 0.445 167 Q N 0.169 119.955 119.800 -0.022 0.000 2.230 167 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 167 Q C 1.906 177.879 176.000 -0.046 0.000 0.963 167 Q CA 1.104 56.889 55.803 -0.029 0.000 0.866 167 Q CB -0.012 28.715 28.738 -0.018 0.000 0.931 167 Q HN 0.105 nan 8.270 nan 0.000 0.452 168 R N 0.289 120.759 120.500 -0.051 0.000 2.080 168 R HA 0.068 4.408 4.340 -0.000 0.000 0.222 168 R C 0.427 176.686 176.300 -0.067 0.000 1.107 168 R CA 0.762 56.830 56.100 -0.055 0.000 0.980 168 R CB 0.136 30.405 30.300 -0.053 0.000 0.879 168 R HN 0.082 nan 8.270 nan 0.000 0.439 169 L N 1.692 122.869 121.223 -0.078 0.000 2.506 169 L HA 0.299 4.639 4.340 -0.000 0.000 0.247 169 L C 0.799 177.582 176.870 -0.145 0.000 1.141 169 L CA -0.258 54.522 54.840 -0.100 0.000 0.973 169 L CB 1.517 43.524 42.059 -0.086 0.000 1.319 169 L HN 0.221 nan 8.230 nan 0.000 0.455 170 T N -2.670 111.781 114.554 -0.172 0.000 3.007 170 T HA -0.049 4.301 4.350 -0.000 0.000 0.270 170 T C 1.264 175.643 174.700 -0.536 0.000 1.107 170 T CA 0.948 62.894 62.100 -0.256 0.000 1.118 170 T CB 0.202 68.956 68.868 -0.190 0.000 0.889 170 T HN 0.471 nan 8.240 nan 0.000 0.506 171 A N 0.140 122.665 122.820 -0.492 0.000 2.503 171 A HA 0.624 4.944 4.320 -0.000 0.000 0.263 171 A C 0.353 177.722 177.584 -0.359 0.000 1.258 171 A CA -0.603 50.998 52.037 -0.726 0.000 0.936 171 A CB -0.094 18.709 19.000 -0.328 0.000 1.070 171 A HN 0.470 nan 8.150 nan 0.000 0.522 172 L N 0.771 121.854 121.223 -0.234 0.000 2.319 172 L HA 0.355 4.695 4.340 -0.000 0.000 0.280 172 L C -0.056 176.850 176.870 0.060 0.000 1.099 172 L CA -0.027 54.770 54.840 -0.071 0.000 0.828 172 L CB 0.577 42.592 42.059 -0.074 0.000 1.150 172 L HN 0.150 nan 8.230 nan 0.000 0.442 173 K N 4.214 124.663 120.400 0.081 0.000 2.339 173 K HA 0.471 4.791 4.320 -0.000 0.000 0.286 173 K C -1.124 175.565 176.600 0.148 0.000 1.050 173 K CA -0.347 56.013 56.287 0.121 0.000 0.956 173 K CB 1.075 33.460 32.500 -0.191 0.000 0.990 173 K HN 0.435 nan 8.250 nan 0.000 0.475 174 V N 3.660 123.742 119.914 0.280 0.000 2.588 174 V HA 0.274 4.394 4.120 -0.000 0.000 0.304 174 V C -0.592 175.597 176.094 0.158 0.000 1.042 174 V CA -1.004 61.394 62.300 0.164 0.000 0.877 174 V CB 2.030 33.915 31.823 0.103 0.000 0.996 174 V HN 0.418 nan 8.190 nan 0.000 0.425 175 V N 4.852 124.817 119.914 0.086 0.000 2.384 175 V HA 0.388 4.507 4.120 -0.000 0.000 0.287 175 V C -0.358 175.761 176.094 0.043 0.000 1.020 175 V CA -0.425 61.877 62.300 0.003 0.000 0.850 175 V CB 1.560 33.423 31.823 0.067 0.000 0.987 175 V HN 0.782 nan 8.190 nan 0.000 0.436 176 F N 4.866 124.748 119.950 -0.113 0.000 2.439 176 F HA 0.298 4.825 4.527 -0.000 0.000 0.356 176 F C 1.032 176.713 175.800 -0.198 0.000 1.161 176 F CA -0.641 57.292 58.000 -0.111 0.000 1.151 176 F CB 0.368 39.342 39.000 -0.043 0.000 1.222 176 F HN 0.537 nan 8.300 nan 0.000 0.558 177 E N 4.156 124.381 120.200 0.043 0.000 2.404 177 E HA -0.050 4.300 4.350 -0.000 0.000 0.261 177 E C 0.081 176.378 176.600 -0.506 0.000 1.074 177 E CA -0.130 56.110 56.400 -0.266 0.000 0.917 177 E CB 0.202 29.672 29.700 -0.383 0.000 0.965 177 E HN 0.709 nan 8.360 nan 0.000 0.433 178 H N -1.100 117.918 119.070 -0.087 0.000 2.111 178 H HA -0.213 4.343 4.556 -0.000 0.000 0.315 178 H C 0.074 175.199 175.328 -0.337 0.000 0.885 178 H CA 0.363 56.293 56.048 -0.197 0.000 1.042 178 H CB -2.417 27.204 29.762 -0.236 0.000 1.589 178 H HN 0.432 nan 8.280 nan 0.000 0.316 179 I N -1.142 119.290 120.570 -0.230 0.000 2.696 179 I HA 0.358 4.527 4.170 -0.000 0.000 0.284 179 I C 1.027 176.925 176.117 -0.365 0.000 1.129 179 I CA 0.195 61.243 61.300 -0.420 0.000 1.410 179 I CB 1.472 39.135 38.000 -0.561 0.000 1.399 179 I HN 0.585 nan 8.210 nan 0.000 0.579 180 T N -0.299 114.027 114.554 -0.380 0.000 3.087 180 T HA 0.208 4.558 4.350 -0.000 0.000 0.283 180 T C 0.468 175.067 174.700 -0.169 0.000 0.956 180 T CA 0.316 62.224 62.100 -0.321 0.000 0.894 180 T CB -0.338 68.258 68.868 -0.454 0.000 1.160 180 T HN 0.904 nan 8.240 nan 0.000 0.532 181 T N -1.148 113.299 114.554 -0.179 0.000 2.916 181 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 181 T C 0.731 175.476 174.700 0.076 0.000 1.055 181 T CA -0.880 61.175 62.100 -0.075 0.000 1.009 181 T CB 2.811 71.565 68.868 -0.190 0.000 1.118 181 T HN 0.018 nan 8.240 nan 0.000 0.497 182 K N 0.507 121.107 120.400 0.332 0.000 2.148 182 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 182 K C 1.006 177.650 176.600 0.073 0.000 1.050 182 K CA 1.853 58.216 56.287 0.126 0.000 0.942 182 K CB -0.371 32.164 32.500 0.059 0.000 0.724 182 K HN 0.689 nan 8.250 nan 0.000 0.446 183 D N 0.489 120.955 120.400 0.110 0.000 2.092 183 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 183 D C 1.822 178.157 176.300 0.058 0.000 0.994 183 D CA 1.775 55.822 54.000 0.078 0.000 0.828 183 D CB -0.099 40.745 40.800 0.075 0.000 0.963 183 D HN 0.353 nan 8.370 nan 0.000 0.450 184 A N 0.675 123.473 122.820 -0.038 0.000 1.929 184 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 184 A C 2.236 179.759 177.584 -0.102 0.000 1.176 184 A CA 1.680 53.631 52.037 -0.144 0.000 0.628 184 A CB -0.879 17.753 19.000 -0.613 0.000 0.816 184 A HN 0.224 nan 8.150 nan 0.000 0.444 185 A N -0.400 122.348 122.820 -0.120 0.000 1.883 185 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 185 A C 2.136 179.635 177.584 -0.142 0.000 1.186 185 A CA 1.782 53.734 52.037 -0.143 0.000 0.624 185 A CB -0.614 18.313 19.000 -0.121 0.000 0.822 185 A HN 0.650 nan 8.150 nan 0.000 0.444 186 Q N -2.302 117.460 119.800 -0.063 0.000 2.119 186 Q HA -0.162 4.177 4.340 -0.000 0.000 0.201 186 Q C 2.023 178.026 176.000 0.005 0.000 0.972 186 Q CA 1.593 57.365 55.803 -0.052 0.000 0.847 186 Q CB -0.323 28.412 28.738 -0.006 0.000 0.903 186 Q HN 0.826 nan 8.270 nan 0.000 0.433 187 Y N 0.878 121.161 120.300 -0.029 0.000 2.145 187 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 187 Y C 2.036 177.959 175.900 0.039 0.000 1.145 187 Y CA 1.331 59.452 58.100 0.035 0.000 1.148 187 Y CB -0.114 38.416 38.460 0.116 0.000 0.981 187 Y HN -0.154 nan 8.280 nan 0.000 0.507 188 V N 0.917 120.884 119.914 0.088 0.000 2.379 188 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 188 V C 2.479 178.542 176.094 -0.051 0.000 1.044 188 V CA 2.150 64.472 62.300 0.036 0.000 1.036 188 V CB -0.796 31.080 31.823 0.087 0.000 0.664 188 V HN 0.365 nan 8.190 nan 0.000 0.453 189 R N 0.481 120.790 120.500 -0.319 0.000 2.091 189 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 189 R C 1.611 177.831 176.300 -0.133 0.000 1.136 189 R CA 2.183 57.967 56.100 -0.526 0.000 0.959 189 R CB -0.295 29.631 30.300 -0.623 0.000 0.856 189 R HN 0.466 nan 8.270 nan 0.000 0.437 190 D N -0.145 120.182 120.400 -0.122 0.000 2.340 190 D HA 0.079 4.719 4.640 -0.000 0.000 0.220 190 D C 0.559 176.799 176.300 -0.099 0.000 1.039 190 D CA 0.694 54.645 54.000 -0.082 0.000 0.866 190 D CB 0.233 40.987 40.800 -0.077 0.000 0.913 190 D HN 0.392 nan 8.370 nan 0.000 0.523 191 G N 0.784 109.505 108.800 -0.132 0.000 2.616 191 G HA2 0.231 4.191 3.960 -0.000 0.000 0.268 191 G HA3 0.231 4.191 3.960 -0.000 0.000 0.268 191 G C 0.514 175.409 174.900 -0.008 0.000 1.213 191 G CA -0.517 44.493 45.100 -0.149 0.000 0.926 191 G HN 0.150 nan 8.290 nan 0.000 0.523 192 N N -0.967 117.746 118.700 0.022 0.000 2.364 192 N HA 0.088 4.827 4.740 -0.000 0.000 0.264 192 N C 0.279 175.859 175.510 0.117 0.000 1.263 192 N CA -0.517 52.585 53.050 0.087 0.000 0.959 192 N CB 0.385 38.954 38.487 0.136 0.000 1.204 192 N HN 0.267 nan 8.380 nan 0.000 0.550 193 D N -1.588 118.864 120.400 0.087 0.000 2.378 193 D HA -0.095 4.545 4.640 -0.000 0.000 0.222 193 D C 0.350 176.667 176.300 0.029 0.000 0.980 193 D CA 0.963 54.970 54.000 0.012 0.000 0.907 193 D CB -0.375 40.357 40.800 -0.112 0.000 0.899 193 D HN 0.529 nan 8.370 nan 0.000 0.527 194 Y N -0.309 120.076 120.300 0.142 0.000 2.466 194 Y HA 0.208 4.758 4.550 -0.000 0.000 0.272 194 Y C 0.495 176.577 175.900 0.303 0.000 1.169 194 Y CA -0.364 57.844 58.100 0.181 0.000 1.285 194 Y CB 0.431 38.928 38.460 0.062 0.000 1.078 194 Y HN -0.104 nan 8.280 nan 0.000 0.523 195 L N 0.125 121.545 121.223 0.328 0.000 2.362 195 L HA 0.871 5.211 4.340 -0.000 0.000 0.275 195 L C -0.560 176.245 176.870 -0.108 0.000 0.998 195 L CA -0.768 54.165 54.840 0.154 0.000 0.820 195 L CB 1.228 43.358 42.059 0.118 0.000 1.270 195 L HN -0.078 nan 8.230 nan 0.000 0.415 196 A N 3.412 126.008 122.820 -0.373 0.000 2.552 196 A HA 1.062 5.381 4.320 -0.000 0.000 0.288 196 A C -1.502 175.851 177.584 -0.385 0.000 1.193 196 A CA -0.107 51.567 52.037 -0.604 0.000 0.713 196 A CB 1.489 19.642 19.000 -1.412 0.000 1.305 196 A HN 1.407 nan 8.150 nan 0.000 0.424 197 A N -0.655 121.844 122.820 -0.534 0.000 2.606 197 A HA 0.861 5.181 4.320 -0.000 0.000 0.293 197 A C -0.326 176.874 177.584 -0.640 0.000 1.082 197 A CA 0.178 51.983 52.037 -0.386 0.000 0.685 197 A CB 0.968 19.860 19.000 -0.179 0.000 1.284 197 A HN 2.056 nan 8.150 nan 0.000 0.408 198 T N -1.002 113.342 114.554 -0.349 0.000 2.918 198 T HA 0.816 5.166 4.350 -0.000 0.000 0.286 198 T C -0.468 174.224 174.700 -0.013 0.000 1.026 198 T CA -0.518 61.460 62.100 -0.204 0.000 1.031 198 T CB 0.986 69.868 68.868 0.022 0.000 1.046 198 T HN 0.589 nan 8.240 nan 0.000 0.479 199 I N 2.163 122.838 120.570 0.175 0.000 2.534 199 I HA 0.341 4.510 4.170 -0.000 0.000 0.288 199 I C 0.676 177.081 176.117 0.480 0.000 1.077 199 I CA -0.991 60.480 61.300 0.285 0.000 1.051 199 I CB 2.548 40.739 38.000 0.318 0.000 1.234 199 I HN 0.963 nan 8.210 nan 0.000 0.425 200 T N 2.388 117.170 114.554 0.379 0.000 2.788 200 T HA 0.323 4.673 4.350 -0.000 0.000 0.287 200 T C -1.727 173.102 174.700 0.214 0.000 1.007 200 T CA -1.415 60.881 62.100 0.327 0.000 1.005 200 T CB 1.272 70.269 68.868 0.215 0.000 1.012 200 T HN 0.372 nan 8.240 nan 0.000 0.530 201 P HA -0.124 nan 4.420 nan 0.000 0.218 201 P C 1.758 178.952 177.300 -0.176 0.000 1.152 201 P CA 1.020 63.859 63.100 -0.435 0.000 0.826 201 P CB -0.008 31.288 31.700 -0.674 0.000 0.790 202 Q N 0.553 120.204 119.800 -0.248 0.000 2.124 202 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 202 Q C 1.656 177.609 176.000 -0.077 0.000 0.977 202 Q CA 1.814 57.572 55.803 -0.076 0.000 0.850 202 Q CB -1.790 26.837 28.738 -0.186 0.000 0.901 202 Q HN 0.393 nan 8.270 nan 0.000 0.429 203 H N 0.304 119.406 119.070 0.053 0.000 2.521 203 H HA 0.139 4.695 4.556 -0.000 0.000 0.286 203 H C 1.864 177.219 175.328 0.046 0.000 1.034 203 H CA 1.014 57.100 56.048 0.063 0.000 1.278 203 H CB 0.185 29.967 29.762 0.034 0.000 1.386 203 H HN 0.138 nan 8.280 nan 0.000 0.567 204 L N -0.892 120.383 121.223 0.088 0.000 2.253 204 L HA 0.026 4.366 4.340 -0.000 0.000 0.205 204 L C 1.787 178.618 176.870 -0.066 0.000 1.078 204 L CA 0.618 55.471 54.840 0.021 0.000 0.805 204 L CB -0.018 42.060 42.059 0.031 0.000 0.963 204 L HN 0.304 nan 8.230 nan 0.000 0.459 205 M N -1.363 118.133 119.600 -0.173 0.000 2.435 205 M HA 0.095 4.574 4.480 -0.000 0.000 0.265 205 M C -0.314 175.661 176.300 -0.541 0.000 1.104 205 M CA 1.015 56.048 55.300 -0.444 0.000 1.140 205 M CB 0.385 32.511 32.600 -0.790 0.000 1.372 205 M HN -0.048 nan 8.290 nan 0.000 0.456 206 F N 0.053 120.044 119.950 0.069 0.000 2.640 206 F HA 0.408 4.935 4.527 -0.000 0.000 0.324 206 F C -0.061 175.779 175.800 0.067 0.000 1.077 206 F CA -1.753 56.284 58.000 0.061 0.000 0.965 206 F CB 0.906 39.949 39.000 0.070 0.000 1.351 206 F HN 0.026 nan 8.300 nan 0.000 0.487 207 N N -1.178 117.706 118.700 0.307 0.000 2.761 207 N HA 0.405 5.145 4.740 -0.000 0.000 0.283 207 N C 0.300 175.919 175.510 0.182 0.000 1.377 207 N CA -1.071 52.106 53.050 0.212 0.000 0.791 207 N CB 1.066 39.648 38.487 0.159 0.000 1.540 207 N HN 0.531 nan 8.380 nan 0.000 0.539 208 R N -0.552 120.051 120.500 0.172 0.000 2.159 208 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 208 R C 0.319 176.677 176.300 0.096 0.000 1.131 208 R CA 1.306 57.505 56.100 0.165 0.000 0.982 208 R CB -0.767 29.663 30.300 0.217 0.000 0.868 208 R HN 0.435 nan 8.270 nan 0.000 0.453 209 N N 1.332 120.075 118.700 0.072 0.000 2.149 209 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 209 N C 1.053 176.580 175.510 0.027 0.000 1.019 209 N CA 1.617 54.692 53.050 0.043 0.000 0.857 209 N CB -0.341 38.169 38.487 0.039 0.000 0.997 209 N HN 0.323 nan 8.380 nan 0.000 0.426 210 D N -0.150 120.268 120.400 0.030 0.000 2.218 210 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 210 D C 1.726 177.953 176.300 -0.122 0.000 0.976 210 D CA 0.590 54.555 54.000 -0.058 0.000 0.853 210 D CB -0.022 40.721 40.800 -0.094 0.000 0.939 210 D HN 0.372 nan 8.370 nan 0.000 0.481 211 M N -0.303 119.265 119.600 -0.053 0.000 2.435 211 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 211 M C 1.317 177.616 176.300 -0.002 0.000 1.104 211 M CA 0.839 56.121 55.300 -0.029 0.000 1.140 211 M CB 0.454 33.079 32.600 0.042 0.000 1.372 211 M HN -0.089 nan 8.290 nan 0.000 0.456 212 L N -0.835 120.396 121.223 0.014 0.000 2.749 212 L HA 0.269 4.609 4.340 -0.000 0.000 0.242 212 L C 0.092 176.965 176.870 0.004 0.000 1.103 212 L CA -0.451 54.399 54.840 0.016 0.000 0.906 212 L CB 1.088 43.172 42.059 0.042 0.000 1.228 212 L HN -0.133 nan 8.230 nan 0.000 0.517 213 V N 1.306 121.220 119.914 0.001 0.000 2.461 213 V HA 0.410 4.530 4.120 -0.000 0.000 0.275 213 V C 1.226 177.316 176.094 -0.006 0.000 1.047 213 V CA 0.521 62.821 62.300 -0.001 0.000 0.955 213 V CB 0.606 32.431 31.823 0.004 0.000 0.988 213 V HN 0.554 nan 8.190 nan 0.000 0.471 214 G N 3.485 112.281 108.800 -0.005 0.000 2.153 214 G HA2 0.132 4.092 3.960 -0.000 0.000 0.252 214 G HA3 0.132 4.092 3.960 -0.000 0.000 0.252 214 G C 0.563 175.458 174.900 -0.009 0.000 0.994 214 G CA 0.062 45.158 45.100 -0.006 0.000 0.698 214 G HN 2.074 nan 8.290 nan 0.000 0.521 215 G N -1.489 107.305 108.800 -0.011 0.000 2.345 215 G HA2 0.453 4.413 3.960 -0.000 0.000 0.310 215 G HA3 0.453 4.413 3.960 -0.000 0.000 0.310 215 G C -0.916 173.973 174.900 -0.018 0.000 1.476 215 G CA -0.209 44.883 45.100 -0.014 0.000 0.978 215 G HN 1.304 nan 8.290 nan 0.000 0.656 216 I N 0.378 120.934 120.570 -0.023 0.000 2.336 216 I HA 0.641 4.811 4.170 -0.000 0.000 0.292 216 I C 0.159 176.254 176.117 -0.037 0.000 0.991 216 I CA -1.143 60.138 61.300 -0.031 0.000 1.227 216 I CB 0.636 38.610 38.000 -0.044 0.000 1.366 216 I HN 0.470 nan 8.210 nan 0.000 0.466 217 R N 8.768 129.249 120.500 -0.032 0.000 2.332 217 R HA 0.295 4.635 4.340 -0.000 0.000 0.306 217 R C -1.878 174.406 176.300 -0.027 0.000 1.117 217 R CA -1.506 54.579 56.100 -0.026 0.000 1.108 217 R CB 0.695 30.976 30.300 -0.031 0.000 1.126 217 R HN 0.508 nan 8.270 nan 0.000 0.548 218 P HA -0.187 nan 4.420 nan 0.000 0.221 218 P C 0.434 177.676 177.300 -0.097 0.000 1.145 218 P CA 1.227 64.246 63.100 -0.134 0.000 0.795 218 P CB 0.243 31.782 31.700 -0.269 0.000 0.775 219 H N -1.072 118.051 119.070 0.089 0.000 2.547 219 H HA 0.097 4.653 4.556 -0.000 0.000 0.272 219 H C 1.427 176.842 175.328 0.145 0.000 0.989 219 H CA 0.644 56.765 56.048 0.122 0.000 1.214 219 H CB -0.052 29.772 29.762 0.103 0.000 1.389 219 H HN 0.152 nan 8.280 nan 0.000 0.577 220 L N -0.445 120.880 121.223 0.171 0.000 2.607 220 L HA 0.033 4.373 4.340 -0.000 0.000 0.228 220 L C 0.257 177.197 176.870 0.118 0.000 1.123 220 L CA -0.027 54.886 54.840 0.121 0.000 0.890 220 L CB -0.438 41.603 42.059 -0.031 0.000 1.103 220 L HN 0.107 nan 8.230 nan 0.000 0.468 221 Y N 1.824 122.129 120.300 0.008 0.000 2.480 221 Y HA 0.386 4.936 4.550 -0.000 0.000 0.341 221 Y C 0.323 176.226 175.900 0.005 0.000 1.031 221 Y CA -1.316 56.778 58.100 -0.010 0.000 1.295 221 Y CB 0.107 38.542 38.460 -0.042 0.000 1.162 221 Y HN 0.284 nan 8.280 nan 0.000 0.523 222 C N 5.429 124.438 119.300 -0.486 0.000 3.291 222 C HA 0.806 5.266 4.460 -0.000 0.000 0.316 222 C C -1.369 173.359 174.990 -0.436 0.000 1.391 222 C CA -1.632 57.135 59.018 -0.420 0.000 1.394 222 C CB 0.967 28.605 27.740 -0.169 0.000 1.744 222 C HN 0.809 nan 8.230 nan 0.000 0.461 223 L N 1.471 122.525 121.223 -0.283 0.000 2.346 223 L HA 0.592 4.932 4.340 -0.000 0.000 0.276 223 L C -2.404 174.318 176.870 -0.247 0.000 1.006 223 L CA -1.759 52.969 54.840 -0.188 0.000 0.817 223 L CB 2.093 44.102 42.059 -0.084 0.000 1.272 223 L HN 0.476 nan 8.230 nan 0.000 0.421 224 P HA 0.128 nan 4.420 nan 0.000 0.271 224 P C -0.174 177.064 177.300 -0.104 0.000 1.218 224 P CA -0.215 62.750 63.100 -0.226 0.000 0.780 224 P CB 0.790 32.304 31.700 -0.310 0.000 0.901 225 I N 2.510 123.007 120.570 -0.122 0.000 2.892 225 I HA -0.025 4.145 4.170 -0.000 0.000 0.287 225 I C 0.317 176.501 176.117 0.111 0.000 1.205 225 I CA -0.290 60.969 61.300 -0.068 0.000 1.409 225 I CB 0.343 38.202 38.000 -0.235 0.000 1.367 225 I HN 0.174 nan 8.210 nan 0.000 0.597 226 L N 7.413 128.746 121.223 0.182 0.000 2.525 226 L HA -0.002 4.337 4.340 -0.000 0.000 0.278 226 L C 0.353 177.422 176.870 0.333 0.000 1.218 226 L CA 0.416 55.411 54.840 0.258 0.000 0.878 226 L CB -0.113 42.057 42.059 0.185 0.000 1.127 226 L HN 0.576 nan 8.230 nan 0.000 0.492 227 K N 2.977 123.556 120.400 0.299 0.000 2.450 227 K HA 0.427 4.747 4.320 -0.000 0.000 0.248 227 K C -0.272 176.482 176.600 0.256 0.000 1.056 227 K CA -1.000 55.467 56.287 0.299 0.000 0.974 227 K CB 0.525 33.086 32.500 0.101 0.000 1.334 227 K HN 0.424 nan 8.250 nan 0.000 0.516 228 R N 1.670 122.336 120.500 0.277 0.000 2.734 228 R HA -0.064 4.276 4.340 -0.000 0.000 0.266 228 R C 1.240 177.635 176.300 0.159 0.000 1.044 228 R CA 0.200 56.405 56.100 0.176 0.000 1.128 228 R CB 0.345 30.736 30.300 0.151 0.000 1.010 228 R HN 0.650 nan 8.270 nan 0.000 0.461 229 N N 4.932 123.679 118.700 0.078 0.000 2.258 229 N HA -0.254 4.486 4.740 -0.000 0.000 0.187 229 N C 1.647 177.164 175.510 0.011 0.000 1.012 229 N CA 2.235 55.318 53.050 0.056 0.000 0.870 229 N CB -0.854 37.653 38.487 0.033 0.000 0.977 229 N HN 0.777 nan 8.380 nan 0.000 0.434 230 I N -2.524 118.010 120.570 -0.059 0.000 2.361 230 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 230 I C 1.912 177.920 176.117 -0.182 0.000 1.133 230 I CA 1.265 62.472 61.300 -0.155 0.000 1.413 230 I CB -0.547 37.304 38.000 -0.248 0.000 1.073 230 I HN -0.002 nan 8.210 nan 0.000 0.424 231 H N 1.025 120.103 119.070 0.013 0.000 2.333 231 H HA -0.112 4.444 4.556 -0.000 0.000 0.302 231 H C 2.200 177.535 175.328 0.011 0.000 1.075 231 H CA 1.833 57.888 56.048 0.011 0.000 1.348 231 H CB -0.326 29.455 29.762 0.032 0.000 1.393 231 H HN 0.536 nan 8.280 nan 0.000 0.509 232 Q N 1.082 120.973 119.800 0.151 0.000 2.112 232 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 232 Q C 2.365 178.384 176.000 0.032 0.000 0.987 232 Q CA 1.789 57.650 55.803 0.097 0.000 0.858 232 Q CB 0.029 28.827 28.738 0.099 0.000 0.905 232 Q HN 0.492 nan 8.270 nan 0.000 0.420 233 Q N -0.594 119.211 119.800 0.007 0.000 2.084 233 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 233 Q C 1.912 177.887 176.000 -0.041 0.000 0.978 233 Q CA 1.499 57.286 55.803 -0.026 0.000 0.844 233 Q CB -0.202 28.514 28.738 -0.037 0.000 0.898 233 Q HN 0.489 nan 8.270 nan 0.000 0.426 234 A N 0.562 123.360 122.820 -0.037 0.000 1.930 234 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 234 A C 2.023 179.571 177.584 -0.059 0.000 1.175 234 A CA 1.085 53.092 52.037 -0.050 0.000 0.627 234 A CB -0.563 18.414 19.000 -0.038 0.000 0.815 234 A HN 0.437 nan 8.150 nan 0.000 0.443 235 L N -1.152 120.050 121.223 -0.034 0.000 2.027 235 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 235 L C 2.846 179.667 176.870 -0.080 0.000 1.074 235 L CA 1.405 56.219 54.840 -0.043 0.000 0.745 235 L CB -0.487 41.574 42.059 0.003 0.000 0.898 235 L HN 0.321 nan 8.230 nan 0.000 0.433 236 R N -0.224 120.225 120.500 -0.085 0.000 2.081 236 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 236 R C 2.243 178.446 176.300 -0.161 0.000 1.131 236 R CA 1.087 57.101 56.100 -0.144 0.000 0.960 236 R CB -0.273 29.959 30.300 -0.113 0.000 0.856 236 R HN 0.309 nan 8.270 nan 0.000 0.436 237 E N 0.867 120.999 120.200 -0.113 0.000 2.110 237 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 237 E C 2.003 178.536 176.600 -0.112 0.000 0.988 237 E CA 0.798 57.137 56.400 -0.102 0.000 0.804 237 E CB -0.231 29.421 29.700 -0.080 0.000 0.745 237 E HN 0.153 nan 8.360 nan 0.000 0.458 238 L N 1.096 122.247 121.223 -0.120 0.000 1.994 238 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 238 L C 2.528 179.365 176.870 -0.056 0.000 1.071 238 L CA 1.717 56.483 54.840 -0.124 0.000 0.745 238 L CB -0.729 41.239 42.059 -0.152 0.000 0.892 238 L HN 0.090 nan 8.230 nan 0.000 0.431 239 V N -2.528 117.321 119.914 -0.109 0.000 2.515 239 V HA -0.054 4.066 4.120 -0.000 0.000 0.250 239 V C 2.455 178.423 176.094 -0.209 0.000 1.058 239 V CA 1.330 63.539 62.300 -0.151 0.000 1.064 239 V CB -1.818 29.733 31.823 -0.452 0.000 0.675 239 V HN 0.429 nan 8.190 nan 0.000 0.461 240 A N 1.641 124.312 122.820 -0.248 0.000 2.015 240 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 240 A C 2.477 180.034 177.584 -0.044 0.000 1.163 240 A CA 1.976 53.928 52.037 -0.141 0.000 0.646 240 A CB -0.855 18.069 19.000 -0.127 0.000 0.806 240 A HN 0.961 nan 8.150 nan 0.000 0.448 241 S N -1.685 113.958 115.700 -0.094 0.000 2.522 241 S HA 0.319 4.789 4.470 -0.000 0.000 0.227 241 S C 1.460 175.860 174.600 -0.334 0.000 0.986 241 S CA 1.080 59.212 58.200 -0.114 0.000 0.929 241 S CB -0.501 62.673 63.200 -0.043 0.000 0.769 241 S HN 1.910 nan 8.310 nan 0.000 0.529 242 G N 0.810 109.338 108.800 -0.454 0.000 2.143 242 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 242 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 242 G C -0.134 174.715 174.900 -0.085 0.000 0.991 242 G CA -0.044 44.702 45.100 -0.591 0.000 0.689 242 G HN 0.696 nan 8.290 nan 0.000 0.522 243 F N 2.550 122.436 119.950 -0.107 0.000 2.604 243 F HA 0.294 4.821 4.527 -0.000 0.000 0.393 243 F C 1.872 177.687 175.800 0.025 0.000 1.043 243 F CA 1.379 59.357 58.000 -0.036 0.000 1.227 243 F CB 0.713 39.693 39.000 -0.034 0.000 1.016 243 F HN 0.279 nan 8.300 nan 0.000 0.556 244 T N 2.639 116.834 114.554 -0.599 0.000 3.088 244 T HA 0.054 4.404 4.350 -0.000 0.000 0.259 244 T C 1.372 175.762 174.700 -0.516 0.000 1.122 244 T CA 0.607 62.452 62.100 -0.424 0.000 1.095 244 T CB -0.247 68.472 68.868 -0.248 0.000 0.930 244 T HN 0.739 nan 8.240 nan 0.000 0.508 245 R N 1.101 120.927 120.500 -1.124 0.000 2.515 245 R HA 0.620 4.960 4.340 -0.000 0.000 0.294 245 R C -0.002 176.067 176.300 -0.385 0.000 1.021 245 R CA -0.192 55.526 56.100 -0.637 0.000 1.081 245 R CB 0.571 30.567 30.300 -0.508 0.000 1.263 245 R HN 0.416 nan 8.270 nan 0.000 0.557 246 A N 1.075 123.772 122.820 -0.205 0.000 2.371 246 A HA 0.734 5.054 4.320 -0.000 0.000 0.311 246 A C -0.784 176.777 177.584 -0.038 0.000 1.068 246 A CA -0.671 51.307 52.037 -0.098 0.000 0.744 246 A CB 0.833 20.015 19.000 0.303 0.000 1.239 246 A HN 0.246 nan 8.150 nan 0.000 0.435 247 F N -0.235 119.635 119.950 -0.133 0.000 2.711 247 F HA 0.647 5.174 4.527 -0.000 0.000 0.313 247 F C -0.872 174.448 175.800 -0.800 0.000 1.141 247 F CA -1.399 56.221 58.000 -0.634 0.000 0.941 247 F CB 1.105 39.825 39.000 -0.467 0.000 1.349 247 F HN 0.519 nan 8.300 nan 0.000 0.464 248 L N 1.737 122.402 121.223 -0.930 0.000 2.513 248 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 248 L C -0.008 176.952 176.870 0.150 0.000 1.187 248 L CA 0.456 54.988 54.840 -0.513 0.000 0.895 248 L CB 0.184 41.940 42.059 -0.505 0.000 1.147 248 L HN 1.013 nan 8.230 nan 0.000 0.483 249 G N 1.888 110.828 108.800 0.234 0.000 2.354 249 G HA2 0.246 4.206 3.960 -0.000 0.000 0.285 249 G HA3 0.246 4.206 3.960 -0.000 0.000 0.285 249 G C 0.442 175.506 174.900 0.274 0.000 1.390 249 G CA 0.250 45.519 45.100 0.283 0.000 1.231 249 G HN 0.726 nan 8.290 nan 0.000 0.603 250 T N -0.603 114.082 114.554 0.219 0.000 2.951 250 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 250 T C 1.220 175.978 174.700 0.096 0.000 1.073 250 T CA 1.254 63.459 62.100 0.173 0.000 1.134 250 T CB -0.117 68.802 68.868 0.085 0.000 0.884 250 T HN 0.691 nan 8.240 nan 0.000 0.479 251 D N 0.875 121.344 120.400 0.115 0.000 2.811 251 D HA -0.175 4.465 4.640 -0.000 0.000 0.231 251 D C -0.115 176.337 176.300 0.253 0.000 1.157 251 D CA 0.756 54.849 54.000 0.155 0.000 0.716 251 D CB -1.854 38.938 40.800 -0.015 0.000 1.077 251 D HN 0.575 nan 8.370 nan 0.000 0.428 252 S N -0.438 115.388 115.700 0.211 0.000 2.629 252 S HA 0.394 4.864 4.470 -0.000 0.000 0.302 252 S C 0.189 174.987 174.600 0.330 0.000 1.244 252 S CA 0.486 58.808 58.200 0.204 0.000 1.098 252 S CB 0.184 63.488 63.200 0.173 0.000 0.858 252 S HN 0.616 nan 8.310 nan 0.000 0.502 253 A N 7.684 130.646 122.820 0.236 0.000 3.082 253 A HA 0.527 4.846 4.320 -0.000 0.000 0.328 253 A C -2.715 174.851 177.584 -0.029 0.000 1.089 253 A CA -1.386 50.698 52.037 0.078 0.000 0.802 253 A CB 0.828 19.803 19.000 -0.042 0.000 1.138 253 A HN 0.648 nan 8.150 nan 0.000 0.474 254 P HA 0.314 nan 4.420 nan 0.000 0.275 254 P C -0.950 176.095 177.300 -0.425 0.000 1.227 254 P CA 0.459 63.448 63.100 -0.185 0.000 0.781 254 P CB 0.846 32.280 31.700 -0.443 0.000 0.906 255 H N -0.578 118.481 119.070 -0.018 0.000 2.894 255 H HA 0.203 4.759 4.556 -0.000 0.000 0.367 255 H C 0.251 175.572 175.328 -0.011 0.000 1.144 255 H CA -0.456 55.590 56.048 -0.004 0.000 1.180 255 H CB 2.091 31.874 29.762 0.035 0.000 1.758 255 H HN 0.443 nan 8.280 nan 0.000 0.541 256 S N 1.211 116.970 115.700 0.100 0.000 2.576 256 S HA 0.021 4.491 4.470 -0.000 0.000 0.272 256 S C 1.475 176.105 174.600 0.050 0.000 1.352 256 S CA -0.491 57.722 58.200 0.022 0.000 1.021 256 S CB 1.542 64.742 63.200 0.001 0.000 0.887 256 S HN 0.798 nan 8.310 nan 0.000 0.542 257 R N 0.822 121.306 120.500 -0.026 0.000 2.117 257 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 257 R C 1.822 178.145 176.300 0.038 0.000 1.143 257 R CA 2.130 58.248 56.100 0.030 0.000 0.968 257 R CB -0.684 29.586 30.300 -0.049 0.000 0.863 257 R HN 0.935 nan 8.270 nan 0.000 0.444 258 H N -1.076 118.033 119.070 0.064 0.000 2.491 258 H HA 0.043 4.599 4.556 -0.000 0.000 0.290 258 H C 1.644 176.985 175.328 0.021 0.000 1.050 258 H CA 0.555 56.624 56.048 0.036 0.000 1.309 258 H CB 0.279 30.057 29.762 0.027 0.000 1.392 258 H HN 0.054 nan 8.280 nan 0.000 0.554 259 R N 0.231 120.811 120.500 0.133 0.000 2.300 259 R HA 0.068 4.408 4.340 -0.000 0.000 0.199 259 R C 1.188 177.486 176.300 -0.004 0.000 0.920 259 R CA 0.291 56.426 56.100 0.059 0.000 1.046 259 R CB 0.459 30.804 30.300 0.074 0.000 0.984 259 R HN 0.282 nan 8.270 nan 0.000 0.493 260 K N 0.664 121.076 120.400 0.019 0.000 2.240 260 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 260 K C 0.284 176.815 176.600 -0.115 0.000 1.053 260 K CA 0.574 56.823 56.287 -0.062 0.000 0.973 260 K CB 0.531 32.997 32.500 -0.056 0.000 0.924 260 K HN 0.164 nan 8.250 nan 0.000 0.477 261 E N 1.808 121.982 120.200 -0.043 0.000 2.026 261 E HA 0.143 4.492 4.350 -0.000 0.000 0.253 261 E C -0.473 176.129 176.600 0.003 0.000 1.056 261 E CA -0.131 56.252 56.400 -0.030 0.000 0.927 261 E CB 0.789 30.512 29.700 0.037 0.000 1.172 261 E HN -0.034 nan 8.360 nan 0.000 0.445 262 T N -0.986 113.549 114.554 -0.031 0.000 2.693 262 T HA 0.111 4.461 4.350 -0.000 0.000 0.304 262 T C 0.841 175.510 174.700 -0.051 0.000 1.471 262 T CA -0.457 61.629 62.100 -0.024 0.000 0.993 262 T CB 1.358 70.221 68.868 -0.009 0.000 1.554 262 T HN 0.084 nan 8.240 nan 0.000 0.496 263 S N 0.053 115.726 115.700 -0.046 0.000 2.400 263 S HA -0.019 4.451 4.470 -0.000 0.000 0.232 263 S C 1.000 175.554 174.600 -0.076 0.000 1.025 263 S CA 1.086 59.252 58.200 -0.056 0.000 0.993 263 S CB -0.249 62.924 63.200 -0.044 0.000 0.808 263 S HN 0.706 nan 8.310 nan 0.000 0.478 264 C N 2.734 121.989 119.300 -0.076 0.000 2.653 264 C HA 0.668 5.128 4.460 -0.000 0.000 0.291 264 C C 0.644 175.574 174.990 -0.100 0.000 1.064 264 C CA -1.145 57.816 59.018 -0.094 0.000 1.469 264 C CB -0.811 26.886 27.740 -0.071 0.000 1.861 264 C HN 0.423 nan 8.230 nan 0.000 0.434 265 G N 3.886 112.604 108.800 -0.137 0.000 2.403 265 G HA2 0.439 4.399 3.960 -0.000 0.000 0.259 265 G HA3 0.439 4.399 3.960 -0.000 0.000 0.259 265 G C 0.260 175.110 174.900 -0.083 0.000 1.244 265 G CA -0.085 44.941 45.100 -0.124 0.000 0.849 265 G HN 0.934 nan 8.290 nan 0.000 0.532 266 C N 1.081 120.295 119.300 -0.144 0.000 2.689 266 C HA 0.543 5.003 4.460 -0.000 0.000 0.409 266 C C 1.294 176.230 174.990 -0.089 0.000 1.293 266 C CA -0.365 58.497 59.018 -0.261 0.000 2.136 266 C CB 0.223 27.435 27.740 -0.880 0.000 2.719 266 C HN 0.897 nan 8.230 nan 0.000 0.644 267 A N 1.899 124.681 122.820 -0.062 0.000 2.362 267 A HA 0.689 5.009 4.320 -0.000 0.000 0.276 267 A C 0.436 178.022 177.584 0.003 0.000 1.153 267 A CA 0.459 52.398 52.037 -0.163 0.000 0.813 267 A CB -0.271 18.526 19.000 -0.338 0.000 1.081 267 A HN 1.867 nan 8.150 nan 0.000 0.507 268 G N 0.406 109.232 108.800 0.043 0.000 2.249 268 G HA2 0.369 4.329 3.960 -0.000 0.000 0.252 268 G HA3 0.369 4.329 3.960 -0.000 0.000 0.252 268 G C -0.987 174.026 174.900 0.188 0.000 1.697 268 G CA -0.541 44.650 45.100 0.151 0.000 0.916 268 G HN 1.044 nan 8.290 nan 0.000 0.725 269 C N 1.932 121.298 119.300 0.111 0.000 2.303 269 C HA 0.591 5.051 4.460 -0.000 0.000 0.326 269 C C 0.299 175.390 174.990 0.169 0.000 1.285 269 C CA -0.607 58.490 59.018 0.132 0.000 1.675 269 C CB 0.462 28.165 27.740 -0.062 0.000 2.289 269 C HN 0.682 nan 8.230 nan 0.000 0.512 270 F N 5.571 125.569 119.950 0.080 0.000 2.567 270 F HA 0.263 4.790 4.527 -0.000 0.000 0.352 270 F C 1.004 176.832 175.800 0.046 0.000 1.229 270 F CA -0.939 57.085 58.000 0.039 0.000 1.228 270 F CB -0.226 38.787 39.000 0.022 0.000 1.568 270 F HN 0.714 nan 8.300 nan 0.000 0.634 271 N N 2.815 121.389 118.700 -0.209 0.000 2.236 271 N HA 0.097 4.837 4.740 -0.000 0.000 0.196 271 N C 1.515 176.864 175.510 -0.268 0.000 1.114 271 N CA 0.589 53.486 53.050 -0.256 0.000 0.859 271 N CB -0.405 37.815 38.487 -0.445 0.000 0.982 271 N HN 0.347 nan 8.380 nan 0.000 0.493 272 A N 1.716 124.316 122.820 -0.367 0.000 1.917 272 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 272 A C -0.126 177.386 177.584 -0.119 0.000 1.182 272 A CA 1.435 53.382 52.037 -0.150 0.000 0.633 272 A CB -1.566 17.430 19.000 -0.007 0.000 0.819 272 A HN 0.324 nan 8.150 nan 0.000 0.448 273 P HA -0.066 nan 4.420 nan 0.000 0.220 273 P C 1.191 178.477 177.300 -0.023 0.000 1.148 273 P CA 1.836 64.807 63.100 -0.216 0.000 0.803 273 P CB 0.026 31.390 31.700 -0.562 0.000 0.782 274 S N -3.118 112.574 115.700 -0.013 0.000 2.733 274 S HA 0.447 4.917 4.470 -0.000 0.000 0.247 274 S C 1.692 176.382 174.600 0.151 0.000 1.043 274 S CA 0.204 58.459 58.200 0.092 0.000 1.066 274 S CB -0.440 62.820 63.200 0.101 0.000 1.045 274 S HN 0.037 nan 8.310 nan 0.000 0.586 275 A N 2.411 125.311 122.820 0.133 0.000 1.858 275 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 275 A C 2.081 179.806 177.584 0.236 0.000 1.190 275 A CA 1.636 53.733 52.037 0.100 0.000 0.617 275 A CB -0.924 18.142 19.000 0.110 0.000 0.827 275 A HN 0.496 nan 8.150 nan 0.000 0.443 276 L N 0.077 121.532 121.223 0.387 0.000 2.046 276 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 276 L C 2.449 179.557 176.870 0.395 0.000 1.077 276 L CA 2.304 57.435 54.840 0.486 0.000 0.747 276 L CB -0.953 41.289 42.059 0.306 0.000 0.896 276 L HN 0.331 nan 8.230 nan 0.000 0.432 277 G N -2.060 106.898 108.800 0.265 0.000 2.422 277 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 277 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 277 G C 1.588 176.604 174.900 0.193 0.000 1.140 277 G CA 0.849 46.087 45.100 0.230 0.000 0.775 277 G HN 0.469 nan 8.290 nan 0.000 0.545 278 S N 0.021 115.823 115.700 0.170 0.000 2.368 278 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 278 S C 2.073 176.751 174.600 0.130 0.000 1.029 278 S CA 0.974 59.237 58.200 0.106 0.000 0.988 278 S CB -0.398 62.849 63.200 0.080 0.000 0.838 278 S HN 0.456 nan 8.310 nan 0.000 0.462 279 Y N 1.899 122.348 120.300 0.249 0.000 2.181 279 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 279 Y C 2.688 178.737 175.900 0.248 0.000 1.146 279 Y CA 0.488 58.804 58.100 0.359 0.000 1.164 279 Y CB -1.043 37.752 38.460 0.559 0.000 0.982 279 Y HN 0.254 nan 8.280 nan 0.000 0.515 280 A N 0.165 123.022 122.820 0.062 0.000 1.917 280 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 280 A C 2.483 179.746 177.584 -0.536 0.000 1.182 280 A CA 2.147 53.667 52.037 -0.862 0.000 0.633 280 A CB -1.297 16.973 19.000 -1.217 0.000 0.819 280 A HN 0.424 nan 8.150 nan 0.000 0.448 281 A N -0.748 121.995 122.820 -0.129 0.000 1.902 281 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 281 A C 2.249 179.875 177.584 0.070 0.000 1.181 281 A CA 1.816 53.918 52.037 0.109 0.000 0.623 281 A CB -0.890 18.218 19.000 0.181 0.000 0.818 281 A HN 0.404 nan 8.150 nan 0.000 0.443 282 V N -1.357 118.601 119.914 0.073 0.000 2.307 282 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 282 V C 2.296 178.378 176.094 -0.020 0.000 1.045 282 V CA 1.992 64.303 62.300 0.017 0.000 1.024 282 V CB -0.986 30.841 31.823 0.007 0.000 0.651 282 V HN 0.575 nan 8.190 nan 0.000 0.449 283 F N 0.469 120.380 119.950 -0.065 0.000 2.161 283 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 283 F C 2.526 178.282 175.800 -0.073 0.000 1.089 283 F CA 2.072 60.035 58.000 -0.063 0.000 1.282 283 F CB -0.206 38.761 39.000 -0.056 0.000 1.010 283 F HN 0.191 nan 8.300 nan 0.000 0.485 284 E N 0.591 120.826 120.200 0.059 0.000 2.031 284 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 284 E C 1.976 178.620 176.600 0.074 0.000 0.994 284 E CA 1.568 58.014 56.400 0.077 0.000 0.800 284 E CB -0.113 29.696 29.700 0.181 0.000 0.752 284 E HN 0.473 nan 8.360 nan 0.000 0.447 285 E N -0.380 119.853 120.200 0.056 0.000 2.160 285 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 285 E C 1.583 178.186 176.600 0.004 0.000 0.991 285 E CA 0.959 57.375 56.400 0.028 0.000 0.810 285 E CB 0.023 29.729 29.700 0.009 0.000 0.742 285 E HN 0.329 nan 8.360 nan 0.000 0.466 286 M N 0.533 120.122 119.600 -0.019 0.000 2.505 286 M HA 0.068 4.547 4.480 -0.000 0.000 0.230 286 M C -0.114 176.193 176.300 0.012 0.000 1.153 286 M CA 0.187 55.467 55.300 -0.034 0.000 0.997 286 M CB -0.371 32.158 32.600 -0.118 0.000 1.606 286 M HN -0.033 nan 8.290 nan 0.000 0.481 287 N N 1.152 119.875 118.700 0.038 0.000 2.727 287 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 287 N C 0.208 175.767 175.510 0.082 0.000 1.048 287 N CA 0.972 54.055 53.050 0.055 0.000 0.714 287 N CB -1.251 37.261 38.487 0.043 0.000 0.959 287 N HN 0.548 nan 8.380 nan 0.000 0.544 288 A N -0.696 122.198 122.820 0.124 0.000 2.631 288 A HA 0.378 4.698 4.320 -0.000 0.000 0.294 288 A C 1.570 179.347 177.584 0.322 0.000 1.156 288 A CA -0.422 51.756 52.037 0.236 0.000 0.963 288 A CB 0.186 19.335 19.000 0.248 0.000 1.202 288 A HN 0.246 nan 8.150 nan 0.000 0.523 289 L N -0.846 120.475 121.223 0.163 0.000 2.265 289 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 289 L C 2.793 179.705 176.870 0.071 0.000 1.117 289 L CA 1.202 56.096 54.840 0.089 0.000 0.782 289 L CB -0.240 41.800 42.059 -0.032 0.000 0.914 289 L HN 0.526 nan 8.230 nan 0.000 0.441 290 A N -1.111 121.694 122.820 -0.025 0.000 2.067 290 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 290 A C 1.797 179.291 177.584 -0.149 0.000 1.158 290 A CA 1.156 53.111 52.037 -0.137 0.000 0.661 290 A CB -0.500 18.336 19.000 -0.273 0.000 0.801 290 A HN 0.461 nan 8.150 nan 0.000 0.452 291 H N -2.833 116.367 119.070 0.216 0.000 2.586 291 H HA 0.127 4.683 4.556 -0.000 0.000 0.273 291 H C 1.403 176.815 175.328 0.141 0.000 0.997 291 H CA 0.083 56.271 56.048 0.233 0.000 1.177 291 H CB -0.155 29.814 29.762 0.345 0.000 1.471 291 H HN 0.582 nan 8.280 nan 0.000 0.538 292 F N 2.538 122.398 119.950 -0.150 0.000 2.102 292 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 292 F C 2.476 178.101 175.800 -0.292 0.000 1.105 292 F CA 1.780 59.371 58.000 -0.680 0.000 1.239 292 F CB 0.055 38.681 39.000 -0.623 0.000 0.991 292 F HN 0.097 nan 8.300 nan 0.000 0.474 293 E N 0.113 120.211 120.200 -0.170 0.000 2.085 293 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 293 E C 2.279 178.787 176.600 -0.152 0.000 0.994 293 E CA 1.171 57.452 56.400 -0.198 0.000 0.801 293 E CB -0.379 29.313 29.700 -0.013 0.000 0.743 293 E HN 0.462 nan 8.360 nan 0.000 0.453 294 A N 0.641 123.445 122.820 -0.027 0.000 1.883 294 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 294 A C 2.035 179.631 177.584 0.020 0.000 1.186 294 A CA 1.460 53.511 52.037 0.022 0.000 0.624 294 A CB -0.992 18.072 19.000 0.106 0.000 0.822 294 A HN 0.537 nan 8.150 nan 0.000 0.444 295 F N 0.578 120.461 119.950 -0.111 0.000 2.095 295 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 295 F C 2.314 178.025 175.800 -0.148 0.000 1.104 295 F CA 1.985 59.936 58.000 -0.081 0.000 1.232 295 F CB -0.515 38.433 39.000 -0.086 0.000 0.987 295 F HN 0.299 nan 8.300 nan 0.000 0.475 296 C N -0.773 118.330 119.300 -0.328 0.000 2.485 296 C HA 0.106 4.565 4.460 -0.000 0.000 0.277 296 C C 2.216 177.104 174.990 -0.170 0.000 1.376 296 C CA 1.134 59.938 59.018 -0.357 0.000 1.759 296 C CB -0.904 26.520 27.740 -0.526 0.000 1.970 296 C HN 0.545 nan 8.230 nan 0.000 0.509 297 S N -1.029 114.587 115.700 -0.141 0.000 2.817 297 S HA 0.340 4.810 4.470 -0.000 0.000 0.262 297 S C 0.956 175.523 174.600 -0.056 0.000 1.051 297 S CA -0.142 58.013 58.200 -0.075 0.000 1.185 297 S CB 0.291 63.423 63.200 -0.113 0.000 1.152 297 S HN 0.447 nan 8.310 nan 0.000 0.653 298 L N 0.399 121.579 121.223 -0.071 0.000 2.678 298 L HA 0.289 4.629 4.340 -0.000 0.000 0.211 298 L C 1.545 178.341 176.870 -0.123 0.000 1.043 298 L CA 0.119 54.915 54.840 -0.074 0.000 0.881 298 L CB -0.326 41.708 42.059 -0.042 0.000 1.361 298 L HN 0.063 nan 8.230 nan 0.000 0.484 299 N N 1.270 119.897 118.700 -0.121 0.000 2.069 299 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 299 N C 1.746 176.982 175.510 -0.456 0.000 1.031 299 N CA 1.834 54.806 53.050 -0.130 0.000 0.852 299 N CB -0.634 37.880 38.487 0.045 0.000 1.018 299 N HN 0.352 nan 8.380 nan 0.000 0.423 300 G N 1.586 109.793 108.800 -0.988 0.000 2.433 300 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 300 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 300 G C -0.771 173.365 174.900 -1.274 0.000 1.186 300 G CA 0.537 44.302 45.100 -2.225 0.000 0.779 300 G HN 0.339 nan 8.290 nan 0.000 0.543 301 P HA -0.118 nan 4.420 nan 0.000 0.216 301 P C 1.782 178.965 177.300 -0.195 0.000 1.150 301 P CA 1.514 64.476 63.100 -0.231 0.000 0.837 301 P CB -0.035 31.641 31.700 -0.039 0.000 0.786 302 Q N -1.692 117.991 119.800 -0.196 0.000 2.079 302 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 302 Q C 1.955 177.891 176.000 -0.106 0.000 0.974 302 Q CA 1.297 57.028 55.803 -0.121 0.000 0.840 302 Q CB -0.618 28.066 28.738 -0.090 0.000 0.898 302 Q HN 0.113 nan 8.270 nan 0.000 0.430 303 F N -0.422 119.357 119.950 -0.285 0.000 2.146 303 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 303 F C 1.240 176.891 175.800 -0.248 0.000 1.096 303 F CA 1.256 59.110 58.000 -0.243 0.000 1.275 303 F CB -0.152 38.739 39.000 -0.180 0.000 1.008 303 F HN 0.115 nan 8.300 nan 0.000 0.480 304 Y N 0.471 120.559 120.300 -0.353 0.000 2.583 304 Y HA 0.190 4.740 4.550 -0.000 0.000 0.293 304 Y C 1.899 177.678 175.900 -0.202 0.000 1.157 304 Y CA 0.656 58.581 58.100 -0.293 0.000 1.315 304 Y CB -0.539 37.755 38.460 -0.275 0.000 1.021 304 Y HN 0.197 nan 8.280 nan 0.000 0.536 305 G N 0.703 109.461 108.800 -0.070 0.000 2.198 305 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 305 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 305 G C -0.290 174.605 174.900 -0.007 0.000 1.042 305 G CA 0.143 45.209 45.100 -0.058 0.000 0.791 305 G HN 0.269 nan 8.290 nan 0.000 0.502 306 L N 0.417 121.646 121.223 0.009 0.000 2.330 306 L HA 0.616 4.956 4.340 -0.000 0.000 0.271 306 L C -1.589 175.278 176.870 -0.004 0.000 1.013 306 L CA -2.567 52.286 54.840 0.023 0.000 0.816 306 L CB 1.867 43.975 42.059 0.082 0.000 1.287 306 L HN -0.054 nan 8.230 nan 0.000 0.435 307 P HA 0.110 nan 4.420 nan 0.000 0.272 307 P C -0.855 176.423 177.300 -0.036 0.000 1.223 307 P CA -0.496 62.585 63.100 -0.032 0.000 0.784 307 P CB 0.648 32.324 31.700 -0.040 0.000 0.923 308 M N 0.490 120.058 119.600 -0.053 0.000 2.240 308 M HA 0.257 4.737 4.480 -0.000 0.000 0.333 308 M C 0.126 176.361 176.300 -0.109 0.000 1.110 308 M CA -0.083 55.175 55.300 -0.071 0.000 1.173 308 M CB -0.134 32.419 32.600 -0.078 0.000 1.458 308 M HN 0.087 nan 8.290 nan 0.000 0.458 309 N N 1.692 120.307 118.700 -0.141 0.000 2.416 309 N HA 0.063 4.802 4.740 -0.000 0.000 0.246 309 N C 0.914 176.253 175.510 -0.285 0.000 1.260 309 N CA 0.630 53.566 53.050 -0.191 0.000 0.897 309 N CB 1.025 39.391 38.487 -0.202 0.000 1.110 309 N HN 0.837 nan 8.380 nan 0.000 0.439 310 T N -2.880 111.503 114.554 -0.285 0.000 3.037 310 T HA 0.202 4.552 4.350 -0.000 0.000 0.251 310 T C 1.024 175.382 174.700 -0.569 0.000 1.079 310 T CA -0.114 61.782 62.100 -0.341 0.000 1.067 310 T CB -0.071 68.692 68.868 -0.174 0.000 0.948 310 T HN 0.401 nan 8.240 nan 0.000 0.496 311 G N 0.107 108.593 108.800 -0.523 0.000 2.563 311 G HA2 0.514 4.474 3.960 -0.000 0.000 0.283 311 G HA3 0.514 4.474 3.960 -0.000 0.000 0.283 311 G C -1.262 173.088 174.900 -0.917 0.000 1.309 311 G CA -1.166 43.602 45.100 -0.553 0.000 1.022 311 G HN 0.470 nan 8.290 nan 0.000 0.501 312 W N -2.139 119.145 121.300 -0.027 0.000 2.962 312 W HA 0.590 5.250 4.660 -0.000 0.000 0.341 312 W C -0.907 175.590 176.519 -0.036 0.000 1.155 312 W CA -0.785 56.544 57.345 -0.027 0.000 1.165 312 W CB 2.369 31.821 29.460 -0.013 0.000 1.435 312 W HN 0.308 nan 8.180 nan 0.000 0.546 313 V N 1.415 121.466 119.914 0.228 0.000 2.760 313 V HA 0.360 4.479 4.120 -0.000 0.000 0.309 313 V C -0.668 175.511 176.094 0.142 0.000 1.077 313 V CA -1.233 61.133 62.300 0.110 0.000 0.910 313 V CB 1.881 33.705 31.823 0.002 0.000 1.008 313 V HN 0.528 nan 8.190 nan 0.000 0.424 314 E N 3.939 124.207 120.200 0.113 0.000 2.183 314 E HA 0.671 5.021 4.350 -0.000 0.000 0.271 314 E C -1.451 175.231 176.600 0.137 0.000 0.919 314 E CA -0.680 55.792 56.400 0.120 0.000 0.781 314 E CB 2.569 32.324 29.700 0.092 0.000 1.140 314 E HN 0.439 nan 8.360 nan 0.000 0.402 315 L N 2.496 123.830 121.223 0.185 0.000 2.329 315 L HA 0.551 4.891 4.340 -0.000 0.000 0.279 315 L C -0.638 176.451 176.870 0.365 0.000 1.014 315 L CA -0.889 54.112 54.840 0.270 0.000 0.814 315 L CB 1.845 44.055 42.059 0.251 0.000 1.257 315 L HN 0.258 nan 8.230 nan 0.000 0.424 316 V N 3.567 123.667 119.914 0.310 0.000 2.680 316 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 316 V C 0.103 176.161 176.094 -0.060 0.000 1.052 316 V CA -0.692 61.695 62.300 0.145 0.000 0.908 316 V CB 2.106 33.960 31.823 0.052 0.000 1.001 316 V HN 0.815 nan 8.190 nan 0.000 0.431 317 R N 3.615 123.839 120.500 -0.461 0.000 4.680 317 R HA 0.251 4.591 4.340 -0.000 0.000 0.222 317 R C -0.961 175.089 176.300 -0.416 0.000 1.803 317 R CA -0.184 55.393 56.100 -0.872 0.000 1.560 317 R CB -0.496 29.059 30.300 -1.241 0.000 1.412 317 R HN 0.673 nan 8.270 nan 0.000 0.815 318 D N 1.859 122.120 120.400 -0.232 0.000 2.344 318 D HA 0.035 4.675 4.640 -0.000 0.000 0.239 318 D C -0.464 175.775 176.300 -0.101 0.000 1.064 318 D CA -0.425 53.495 54.000 -0.134 0.000 0.829 318 D CB 1.573 42.330 40.800 -0.071 0.000 1.129 318 D HN 0.408 nan 8.370 nan 0.000 0.506 319 E N 1.681 121.824 120.200 -0.095 0.000 2.366 319 E HA 0.164 4.513 4.350 -0.000 0.000 0.266 319 E C -0.514 176.069 176.600 -0.028 0.000 1.015 319 E CA -0.129 56.234 56.400 -0.062 0.000 0.906 319 E CB 0.919 30.582 29.700 -0.061 0.000 0.979 319 E HN 0.308 nan 8.360 nan 0.000 0.443 320 Q N 1.992 121.787 119.800 -0.007 0.000 2.423 320 Q HA 0.200 4.540 4.340 -0.000 0.000 0.278 320 Q C -1.038 174.967 176.000 0.009 0.000 1.097 320 Q CA -0.921 54.887 55.803 0.008 0.000 0.809 320 Q CB 2.682 31.435 28.738 0.026 0.000 1.391 320 Q HN 0.611 nan 8.270 nan 0.000 0.428 321 Q N 2.117 121.922 119.800 0.010 0.000 2.241 321 Q HA 0.293 4.633 4.340 -0.000 0.000 0.254 321 Q C -0.758 175.249 176.000 0.012 0.000 0.917 321 Q CA -0.588 55.218 55.803 0.005 0.000 0.919 321 Q CB 0.849 29.589 28.738 0.003 0.000 1.237 321 Q HN 0.513 nan 8.270 nan 0.000 0.434 322 I N 5.833 126.403 120.570 -0.000 0.000 2.441 322 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 322 I C -2.035 174.081 176.117 -0.000 0.000 1.049 322 I CA -2.374 58.925 61.300 -0.002 0.000 1.381 322 I CB 0.422 38.404 38.000 -0.029 0.000 1.409 322 I HN 0.505 nan 8.210 nan 0.000 0.523 323 P HA 0.047 nan 4.420 nan 0.000 0.267 323 P C 1.000 178.301 177.300 0.002 0.000 1.200 323 P CA 0.068 63.181 63.100 0.022 0.000 0.772 323 P CB 0.610 32.340 31.700 0.051 0.000 0.855 324 G N 1.256 110.056 108.800 -0.000 0.000 2.448 324 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 324 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 324 G C 0.470 175.359 174.900 -0.018 0.000 1.135 324 G CA 0.617 45.707 45.100 -0.016 0.000 0.784 324 G HN 0.572 nan 8.290 nan 0.000 0.543 325 N N -1.470 117.233 118.700 0.005 0.000 2.331 325 N HA 0.499 5.239 4.740 -0.000 0.000 0.280 325 N C -1.706 173.829 175.510 0.042 0.000 1.155 325 N CA -0.689 52.368 53.050 0.011 0.000 0.822 325 N CB 1.859 40.351 38.487 0.007 0.000 1.619 325 N HN -0.108 nan 8.380 nan 0.000 0.476 326 I N 1.718 122.318 120.570 0.050 0.000 2.436 326 I HA 0.557 4.727 4.170 -0.000 0.000 0.289 326 I C 0.019 176.167 176.117 0.052 0.000 1.010 326 I CA -1.074 60.278 61.300 0.087 0.000 1.098 326 I CB 1.836 39.921 38.000 0.143 0.000 1.266 326 I HN 0.644 nan 8.210 nan 0.000 0.434 327 A N 7.560 130.415 122.820 0.058 0.000 2.425 327 A HA 0.663 4.983 4.320 -0.000 0.000 0.249 327 A C -0.392 177.208 177.584 0.028 0.000 1.084 327 A CA 0.170 52.228 52.037 0.035 0.000 0.781 327 A CB 0.410 19.433 19.000 0.038 0.000 1.019 327 A HN 0.711 nan 8.150 nan 0.000 0.490 328 L N 0.802 122.030 121.223 0.009 0.000 2.230 328 L HA 0.561 4.901 4.340 -0.000 0.000 0.255 328 L C 1.621 178.499 176.870 0.014 0.000 1.039 328 L CA -0.488 54.355 54.840 0.004 0.000 0.846 328 L CB 1.689 43.737 42.059 -0.019 0.000 1.419 328 L HN 0.767 nan 8.230 nan 0.000 0.435 329 A N -0.810 122.020 122.820 0.017 0.000 1.930 329 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 329 A C 0.800 178.402 177.584 0.030 0.000 1.175 329 A CA 1.608 53.658 52.037 0.023 0.000 0.627 329 A CB -0.172 18.841 19.000 0.022 0.000 0.815 329 A HN 0.776 nan 8.150 nan 0.000 0.443 330 D N -1.622 118.800 120.400 0.037 0.000 2.651 330 D HA 0.219 4.859 4.640 -0.000 0.000 0.280 330 D C -0.765 175.592 176.300 0.095 0.000 1.496 330 D CA -0.033 54.004 54.000 0.061 0.000 0.792 330 D CB 0.638 41.476 40.800 0.062 0.000 1.144 330 D HN 0.366 nan 8.370 nan 0.000 0.470 331 D N -0.449 119.973 120.400 0.036 0.000 3.376 331 D HA 0.270 4.910 4.640 -0.000 0.000 0.344 331 D C -1.162 175.076 176.300 -0.103 0.000 1.428 331 D CA -0.070 53.893 54.000 -0.061 0.000 0.949 331 D CB 1.121 41.879 40.800 -0.070 0.000 1.451 331 D HN -0.058 nan 8.370 nan 0.000 0.578 332 S N -0.287 115.304 115.700 -0.181 0.000 2.651 332 S HA 0.741 5.211 4.470 -0.000 0.000 0.279 332 S C -1.743 172.800 174.600 -0.096 0.000 1.148 332 S CA -0.758 57.380 58.200 -0.103 0.000 0.837 332 S CB 1.957 65.106 63.200 -0.085 0.000 1.138 332 S HN 0.428 nan 8.310 nan 0.000 0.478 333 L N 1.460 122.648 121.223 -0.059 0.000 2.362 333 L HA 0.756 5.096 4.340 -0.000 0.000 0.275 333 L C -1.406 175.463 176.870 -0.002 0.000 0.998 333 L CA -0.637 54.167 54.840 -0.059 0.000 0.820 333 L CB 1.931 43.900 42.059 -0.150 0.000 1.270 333 L HN 0.698 nan 8.230 nan 0.000 0.415 334 V N 7.082 126.999 119.914 0.005 0.000 2.350 334 V HA 0.515 4.635 4.120 -0.000 0.000 0.276 334 V C -1.990 174.138 176.094 0.056 0.000 1.028 334 V CA -1.259 60.992 62.300 -0.081 0.000 0.860 334 V CB 1.134 32.696 31.823 -0.435 0.000 0.990 334 V HN 0.720 nan 8.190 nan 0.000 0.453 335 P HA 0.228 nan 4.420 nan 0.000 0.276 335 P C -0.475 176.868 177.300 0.071 0.000 1.252 335 P CA -0.636 62.538 63.100 0.122 0.000 0.802 335 P CB 0.737 32.413 31.700 -0.040 0.000 1.035 336 F N 3.046 122.951 119.950 -0.075 0.000 2.578 336 F HA 0.064 4.590 4.527 -0.000 0.000 0.376 336 F C 1.175 176.962 175.800 -0.021 0.000 1.085 336 F CA 0.312 58.298 58.000 -0.023 0.000 1.260 336 F CB -0.508 38.472 39.000 -0.034 0.000 1.095 336 F HN 0.255 nan 8.300 nan 0.000 0.573 337 L N 4.065 125.024 121.223 -0.440 0.000 3.898 337 L HA -0.240 4.100 4.340 -0.000 0.000 0.407 337 L C 0.572 177.345 176.870 -0.161 0.000 1.207 337 L CA 0.094 54.717 54.840 -0.362 0.000 0.931 337 L CB -2.368 39.443 42.059 -0.414 0.000 2.014 337 L HN 0.877 nan 8.230 nan 0.000 0.858 338 A N 0.538 123.284 122.820 -0.123 0.000 2.566 338 A HA 0.374 4.694 4.320 -0.000 0.000 0.245 338 A C 1.675 179.220 177.584 -0.065 0.000 1.056 338 A CA 1.271 53.257 52.037 -0.086 0.000 0.757 338 A CB 0.039 18.972 19.000 -0.110 0.000 0.979 338 A HN 1.609 nan 8.150 nan 0.000 0.508 339 G N 1.874 110.649 108.800 -0.043 0.000 2.189 339 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.267 339 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.267 339 G C 0.022 174.905 174.900 -0.029 0.000 0.975 339 G CA 0.718 45.801 45.100 -0.028 0.000 0.644 339 G HN 0.905 nan 8.290 nan 0.000 0.537 340 E N 0.411 120.586 120.200 -0.041 0.000 2.248 340 E HA 0.493 4.843 4.350 -0.000 0.000 0.272 340 E C -0.190 176.395 176.600 -0.026 0.000 1.008 340 E CA -0.422 55.956 56.400 -0.036 0.000 0.856 340 E CB 0.995 30.664 29.700 -0.053 0.000 1.120 340 E HN 0.112 nan 8.360 nan 0.000 0.397 341 T N 1.487 116.030 114.554 -0.019 0.000 2.832 341 T HA 0.291 4.641 4.350 -0.000 0.000 0.296 341 T C -0.095 174.599 174.700 -0.011 0.000 0.968 341 T CA -0.639 61.453 62.100 -0.014 0.000 1.107 341 T CB 0.556 69.415 68.868 -0.016 0.000 0.916 341 T HN 0.315 nan 8.240 nan 0.000 0.517 342 V N 2.225 122.138 119.914 -0.001 0.000 2.628 342 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 342 V C 1.072 177.175 176.094 0.015 0.000 1.045 342 V CA -1.124 61.188 62.300 0.020 0.000 0.905 342 V CB 1.847 33.698 31.823 0.046 0.000 0.997 342 V HN 0.761 nan 8.190 nan 0.000 0.436 343 R N 1.645 122.160 120.500 0.025 0.000 2.081 343 R HA 0.047 4.387 4.340 -0.000 0.000 0.235 343 R C -0.362 175.822 176.300 -0.194 0.000 1.131 343 R CA 1.784 57.831 56.100 -0.089 0.000 0.960 343 R CB 0.102 30.365 30.300 -0.063 0.000 0.856 343 R HN 0.739 nan 8.270 nan 0.000 0.436 344 W N -0.564 120.734 121.300 -0.003 0.000 2.666 344 W HA 0.414 5.073 4.660 -0.000 0.000 0.334 344 W C -0.549 175.984 176.519 0.024 0.000 1.051 344 W CA -0.391 56.955 57.345 0.003 0.000 1.224 344 W CB 1.867 31.321 29.460 -0.010 0.000 1.405 344 W HN -0.242 nan 8.180 nan 0.000 0.513 345 S N 0.669 116.534 115.700 0.274 0.000 2.564 345 S HA 0.527 4.997 4.470 -0.000 0.000 0.274 345 S C -1.003 173.703 174.600 0.178 0.000 1.124 345 S CA -0.856 57.454 58.200 0.184 0.000 0.869 345 S CB 1.619 64.884 63.200 0.108 0.000 1.105 345 S HN 0.158 nan 8.310 nan 0.000 0.472 346 V N 2.780 122.776 119.914 0.137 0.000 2.508 346 V HA 0.246 4.366 4.120 -0.000 0.000 0.281 346 V C 0.520 176.662 176.094 0.079 0.000 1.041 346 V CA -0.194 62.169 62.300 0.105 0.000 1.016 346 V CB 0.662 32.522 31.823 0.063 0.000 0.984 346 V HN 0.733 nan 8.190 nan 0.000 0.478 347 K N 4.051 124.497 120.400 0.077 0.000 2.276 347 K HA 0.286 4.605 4.320 -0.000 0.000 0.283 347 K C 0.054 176.678 176.600 0.039 0.000 1.044 347 K CA -0.603 55.718 56.287 0.058 0.000 0.944 347 K CB 0.517 33.054 32.500 0.061 0.000 1.012 347 K HN 0.494 nan 8.250 nan 0.000 0.472 348 K N 0.000 120.419 120.400 0.032 0.000 2.780 348 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 348 K CA 0.000 56.300 56.287 0.022 0.000 0.838 348 K CB 0.000 32.514 32.500 0.023 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543