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 2f9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKRIVYNIS SDFQLKSLLG EGAYGVVCSA THKPTGEIVA IKKIEPFDKP DATA SEQUENCE LFALRTLREI KILKHFKHEN IITIFNIQRP DSFENFNEVY IIQELMQTDL DATA SEQUENCE HRVISTQMLS DDHIQYFIYQ TLRAVKVLHG SNVIHRDLKP SNLLINSNCD DATA SEQUENCE LKVCDFGLAR IIDXXXXXXX XXXXXXXXXX XXXXTRWYRA PEVMLTSAKY DATA SEQUENCE SRAMDVWSCG CILAELFLRR PIFPGRDYRH QLLLIFGIIG TPHSDNDLRC DATA SEQUENCE IESPRAREYI KSLPMYPAAP LEKMFPRVNP KGIDLLQRML VFDPAKRITA DATA SEQUENCE KEALEHPYLQ TYHDPNDEPE GEPIPPSFFE FDHYKEALTT KDLKKLIWNE DATA SEQUENCE IFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 P HA 0.045 nan 4.420 nan 0.000 0.261 2 P C 0.769 178.072 177.300 0.005 0.000 1.165 2 P CA 0.282 63.383 63.100 0.001 0.000 0.759 2 P CB 0.882 32.585 31.700 0.005 0.000 0.772 3 K N 2.970 123.373 120.400 0.006 0.000 2.152 3 K HA -0.189 4.127 4.320 -0.007 0.000 0.206 3 K C 1.481 178.093 176.600 0.019 0.000 1.048 3 K CA 1.324 57.617 56.287 0.010 0.000 0.933 3 K CB -0.223 32.282 32.500 0.009 0.000 0.721 3 K HN 0.418 nan 8.250 nan 0.000 0.447 4 R N 0.235 120.746 120.500 0.018 0.000 2.389 4 R HA 0.054 4.390 4.340 -0.007 0.000 0.210 4 R C -0.415 175.908 176.300 0.038 0.000 1.157 4 R CA 0.496 56.609 56.100 0.022 0.000 1.169 4 R CB -0.173 30.134 30.300 0.012 0.000 1.004 4 R HN -0.042 nan 8.270 nan 0.000 0.482 5 I N 1.486 122.089 120.570 0.055 0.000 2.420 5 I HA 0.272 4.438 4.170 -0.007 0.000 0.282 5 I C -0.815 175.392 176.117 0.152 0.000 1.019 5 I CA -1.046 60.319 61.300 0.108 0.000 1.130 5 I CB 1.899 39.953 38.000 0.089 0.000 1.262 5 I HN -0.091 nan 8.210 nan 0.000 0.454 6 V N 7.624 127.659 119.914 0.202 0.000 2.448 6 V HA 0.393 4.509 4.120 -0.007 0.000 0.295 6 V C -1.037 175.274 176.094 0.363 0.000 1.025 6 V CA -0.674 61.754 62.300 0.214 0.000 0.859 6 V CB 2.073 33.964 31.823 0.113 0.000 0.988 6 V HN 0.372 nan 8.190 nan 0.000 0.431 7 Y N 2.614 122.940 120.300 0.043 0.000 2.345 7 Y HA 0.383 4.929 4.550 -0.007 0.000 0.331 7 Y C 0.715 176.521 175.900 -0.157 0.000 0.959 7 Y CA -1.401 56.714 58.100 0.024 0.000 1.204 7 Y CB 1.348 39.787 38.460 -0.036 0.000 1.135 7 Y HN 0.630 nan 8.280 nan 0.000 0.477 8 N N 5.552 124.170 118.700 -0.137 0.000 3.050 8 N HA 0.252 4.988 4.740 -0.007 0.000 0.289 8 N C -0.579 174.661 175.510 -0.450 0.000 1.209 8 N CA -0.115 52.836 53.050 -0.165 0.000 1.154 8 N CB 0.026 38.528 38.487 0.024 0.000 1.444 8 N HN 0.528 nan 8.380 nan 0.000 0.529 9 I N -3.151 117.226 120.570 -0.321 0.000 3.023 9 I HA 0.514 4.680 4.170 -0.007 0.000 0.312 9 I C 0.476 176.597 176.117 0.007 0.000 1.056 9 I CA -1.277 59.879 61.300 -0.240 0.000 1.033 9 I CB 1.530 39.408 38.000 -0.203 0.000 1.233 9 I HN -0.037 nan 8.210 nan 0.000 0.462 10 S N 1.539 117.309 115.700 0.116 0.000 2.573 10 S HA -0.044 4.422 4.470 -0.007 0.000 0.297 10 S C 1.402 176.083 174.600 0.135 0.000 1.280 10 S CA 0.265 58.547 58.200 0.138 0.000 1.061 10 S CB 0.373 63.686 63.200 0.188 0.000 0.812 10 S HN 0.928 nan 8.310 nan 0.000 0.500 11 S N 2.880 118.612 115.700 0.052 0.000 2.469 11 S HA -0.114 4.352 4.470 -0.007 0.000 0.238 11 S C 1.167 175.755 174.600 -0.021 0.000 0.998 11 S CA 1.094 59.309 58.200 0.026 0.000 0.957 11 S CB -0.393 62.808 63.200 0.001 0.000 0.764 11 S HN 0.814 nan 8.310 nan 0.000 0.514 12 D N 0.765 121.112 120.400 -0.088 0.000 2.315 12 D HA 0.043 4.679 4.640 -0.007 0.000 0.211 12 D C -0.356 175.706 176.300 -0.398 0.000 0.977 12 D CA 0.765 54.594 54.000 -0.285 0.000 0.894 12 D CB -0.170 40.408 40.800 -0.370 0.000 0.910 12 D HN 0.423 nan 8.370 nan 0.000 0.490 13 F N -0.060 119.916 119.950 0.042 0.000 2.450 13 F HA 0.392 4.915 4.527 -0.007 0.000 0.332 13 F C 0.488 176.287 175.800 -0.001 0.000 1.093 13 F CA -0.921 57.108 58.000 0.048 0.000 1.003 13 F CB 1.529 40.567 39.000 0.063 0.000 1.151 13 F HN -0.436 nan 8.300 nan 0.000 0.474 14 Q N 2.824 122.748 119.800 0.205 0.000 2.339 14 Q HA 0.460 4.796 4.340 -0.007 0.000 0.268 14 Q C -1.100 174.933 176.000 0.055 0.000 1.027 14 Q CA -0.334 55.521 55.803 0.086 0.000 0.759 14 Q CB 1.328 30.089 28.738 0.039 0.000 1.244 14 Q HN 0.607 nan 8.270 nan 0.000 0.464 15 L N 3.578 124.789 121.223 -0.019 0.000 2.499 15 L HA 0.066 4.402 4.340 -0.007 0.000 0.273 15 L C 1.161 177.991 176.870 -0.068 0.000 1.195 15 L CA 0.413 55.185 54.840 -0.113 0.000 0.882 15 L CB 0.586 42.515 42.059 -0.217 0.000 1.133 15 L HN 0.738 nan 8.230 nan 0.000 0.483 16 K N 1.088 121.449 120.400 -0.067 0.000 2.266 16 K HA 0.198 4.515 4.320 -0.007 0.000 0.209 16 K C 0.043 176.615 176.600 -0.047 0.000 1.065 16 K CA 0.205 56.470 56.287 -0.037 0.000 0.946 16 K CB 0.665 33.159 32.500 -0.010 0.000 1.069 16 K HN 0.647 nan 8.250 nan 0.000 0.472 17 S N 0.222 115.887 115.700 -0.057 0.000 2.588 17 S HA 0.369 4.835 4.470 -0.007 0.000 0.275 17 S C -1.831 172.732 174.600 -0.061 0.000 1.130 17 S CA -0.851 57.319 58.200 -0.049 0.000 0.855 17 S CB 1.894 65.078 63.200 -0.027 0.000 1.116 17 S HN 0.224 nan 8.310 nan 0.000 0.472 18 L N 2.481 123.678 121.223 -0.043 0.000 2.265 18 L HA 0.498 4.834 4.340 -0.007 0.000 0.288 18 L C -0.051 176.809 176.870 -0.017 0.000 1.058 18 L CA 0.129 54.950 54.840 -0.031 0.000 0.809 18 L CB -0.057 41.992 42.059 -0.016 0.000 1.179 18 L HN 0.789 nan 8.230 nan 0.000 0.429 19 L N 4.610 125.826 121.223 -0.012 0.000 2.609 19 L HA 0.549 4.885 4.340 -0.007 0.000 0.230 19 L C 0.863 177.731 176.870 -0.004 0.000 1.087 19 L CA 0.190 55.025 54.840 -0.009 0.000 0.874 19 L CB -0.031 42.020 42.059 -0.013 0.000 1.114 19 L HN 0.764 nan 8.230 nan 0.000 0.488 20 G N 0.325 109.125 108.800 0.001 0.000 2.667 20 G HA2 0.470 4.426 3.960 -0.007 0.000 0.294 20 G HA3 0.470 4.426 3.960 -0.007 0.000 0.294 20 G C -1.833 173.068 174.900 0.001 0.000 1.467 20 G CA -0.227 44.872 45.100 -0.002 0.000 0.852 20 G HN -0.066 nan 8.290 nan 0.000 0.521 21 E N 0.650 120.847 120.200 -0.005 0.000 2.448 21 E HA 0.549 4.895 4.350 -0.007 0.000 0.288 21 E C -0.052 176.540 176.600 -0.013 0.000 0.936 21 E CA -0.581 55.814 56.400 -0.009 0.000 0.809 21 E CB 0.912 30.609 29.700 -0.004 0.000 1.408 21 E HN 0.878 nan 8.360 nan 0.000 0.393 22 G N 1.336 110.129 108.800 -0.013 0.000 3.108 22 G HA2 0.587 4.544 3.960 -0.007 0.000 0.268 22 G HA3 0.587 4.544 3.960 -0.007 0.000 0.268 22 G C 0.434 175.336 174.900 0.003 0.000 1.361 22 G CA -0.074 45.029 45.100 0.005 0.000 1.047 22 G HN 0.461 nan 8.290 nan 0.000 0.540 23 A N -1.687 121.163 122.820 0.051 0.000 2.119 23 A HA 0.170 4.486 4.320 -0.007 0.000 0.216 23 A C 1.638 179.257 177.584 0.057 0.000 1.152 23 A CA 1.499 53.567 52.037 0.050 0.000 0.708 23 A CB -0.362 18.721 19.000 0.138 0.000 0.805 23 A HN 0.694 nan 8.150 nan 0.000 0.460 24 Y N -0.632 119.677 120.300 0.016 0.000 2.351 24 Y HA 0.453 4.999 4.550 -0.007 0.000 0.291 24 Y C 1.140 176.971 175.900 -0.114 0.000 1.153 24 Y CA 0.430 58.540 58.100 0.017 0.000 1.193 24 Y CB -0.223 38.339 38.460 0.170 0.000 1.187 24 Y HN 0.200 nan 8.280 nan 0.000 0.524 25 G N 0.432 109.153 108.800 -0.132 0.000 2.498 25 G HA2 0.560 4.516 3.960 -0.007 0.000 0.312 25 G HA3 0.560 4.516 3.960 -0.007 0.000 0.312 25 G C -2.046 172.776 174.900 -0.130 0.000 1.230 25 G CA -0.539 44.402 45.100 -0.266 0.000 0.968 25 G HN 0.020 nan 8.290 nan 0.000 0.481 26 V N 0.416 120.249 119.914 -0.134 0.000 2.588 26 V HA 0.596 4.712 4.120 -0.007 0.000 0.304 26 V C -0.514 175.607 176.094 0.044 0.000 1.042 26 V CA -0.621 61.664 62.300 -0.026 0.000 0.877 26 V CB 1.812 33.635 31.823 -0.001 0.000 0.996 26 V HN 0.588 nan 8.190 nan 0.000 0.425 27 V N 3.238 123.190 119.914 0.064 0.000 2.588 27 V HA 0.645 4.761 4.120 -0.007 0.000 0.304 27 V C -0.461 175.664 176.094 0.051 0.000 1.042 27 V CA -0.374 61.969 62.300 0.072 0.000 0.877 27 V CB 1.856 33.689 31.823 0.017 0.000 0.996 27 V HN 1.013 nan 8.190 nan 0.000 0.425 28 C N 2.350 121.667 119.300 0.027 0.000 2.994 28 C HA 0.731 5.187 4.460 -0.007 0.000 0.305 28 C C 0.478 175.420 174.990 -0.081 0.000 1.251 28 C CA -0.871 58.097 59.018 -0.083 0.000 1.478 28 C CB 2.122 29.691 27.740 -0.286 0.000 1.922 28 C HN 0.974 nan 8.230 nan 0.000 0.472 29 S N 1.226 116.885 115.700 -0.068 0.000 2.632 29 S HA 0.877 5.343 4.470 -0.007 0.000 0.267 29 S C -0.443 174.126 174.600 -0.052 0.000 1.276 29 S CA -0.198 57.982 58.200 -0.035 0.000 0.998 29 S CB 1.338 64.531 63.200 -0.010 0.000 0.953 29 S HN 1.759 nan 8.310 nan 0.000 0.547 30 A N 0.808 123.633 122.820 0.008 0.000 2.577 30 A HA 0.617 4.933 4.320 -0.007 0.000 0.297 30 A C -0.409 177.284 177.584 0.181 0.000 1.060 30 A CA -0.855 51.215 52.037 0.055 0.000 0.697 30 A CB 0.860 19.860 19.000 0.001 0.000 1.281 30 A HN 0.743 nan 8.150 nan 0.000 0.402 31 T N 1.694 116.357 114.554 0.183 0.000 2.856 31 T HA 0.403 4.749 4.350 -0.007 0.000 0.292 31 T C -0.316 174.546 174.700 0.270 0.000 0.980 31 T CA 0.413 62.625 62.100 0.186 0.000 1.091 31 T CB 0.237 69.154 68.868 0.082 0.000 0.936 31 T HN 0.645 nan 8.240 nan 0.000 0.503 32 H N 2.788 121.931 119.070 0.121 0.000 2.741 32 H HA 0.302 4.854 4.556 -0.007 0.000 0.282 32 H C 1.141 176.382 175.328 -0.146 0.000 1.122 32 H CA -0.436 55.538 56.048 -0.123 0.000 1.293 32 H CB 0.318 30.047 29.762 -0.056 0.000 1.415 32 H HN 0.577 nan 8.280 nan 0.000 0.472 33 K N 4.209 124.340 120.400 -0.448 0.000 2.059 33 K HA -0.148 4.169 4.320 -0.007 0.000 0.212 33 K C -0.789 175.568 176.600 -0.406 0.000 1.050 33 K CA 1.913 57.992 56.287 -0.347 0.000 0.927 33 K CB -0.830 31.510 32.500 -0.266 0.000 0.714 33 K HN 0.511 nan 8.250 nan 0.000 0.447 34 P HA -0.160 nan 4.420 nan 0.000 0.216 34 P C 1.266 178.427 177.300 -0.231 0.000 1.150 34 P CA 1.683 64.538 63.100 -0.407 0.000 0.837 34 P CB -0.013 31.431 31.700 -0.426 0.000 0.786 35 T N -6.861 107.576 114.554 -0.194 0.000 2.990 35 T HA 0.373 4.719 4.350 -0.007 0.000 0.250 35 T C 1.620 176.313 174.700 -0.012 0.000 1.041 35 T CA 0.554 62.645 62.100 -0.015 0.000 1.010 35 T CB -0.270 68.670 68.868 0.119 0.000 1.003 35 T HN 0.200 nan 8.240 nan 0.000 0.499 36 G N 1.243 110.021 108.800 -0.037 0.000 2.179 36 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.260 36 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.260 36 G C -0.077 174.853 174.900 0.051 0.000 0.977 36 G CA 0.278 45.375 45.100 -0.005 0.000 0.641 36 G HN 0.811 nan 8.290 nan 0.000 0.533 37 E N 0.543 120.800 120.200 0.095 0.000 2.392 37 E HA 0.518 4.864 4.350 -0.007 0.000 0.264 37 E C 0.734 177.437 176.600 0.172 0.000 1.024 37 E CA -0.316 56.156 56.400 0.121 0.000 0.903 37 E CB 0.237 30.003 29.700 0.110 0.000 0.963 37 E HN 0.368 nan 8.360 nan 0.000 0.432 38 I N 5.218 125.877 120.570 0.149 0.000 2.353 38 I HA 0.298 4.464 4.170 -0.007 0.000 0.293 38 I C 0.008 176.237 176.117 0.186 0.000 0.992 38 I CA -0.799 60.593 61.300 0.154 0.000 1.268 38 I CB 0.951 39.011 38.000 0.099 0.000 1.387 38 I HN 0.386 nan 8.210 nan 0.000 0.478 39 V N 2.805 122.834 119.914 0.191 0.000 3.119 39 V HA 0.975 5.091 4.120 -0.007 0.000 0.311 39 V C -0.586 175.548 176.094 0.067 0.000 1.259 39 V CA -0.814 61.593 62.300 0.179 0.000 1.067 39 V CB 1.782 33.759 31.823 0.258 0.000 1.123 39 V HN 0.763 nan 8.190 nan 0.000 0.463 40 A N 1.415 124.245 122.820 0.016 0.000 2.355 40 A HA 0.902 5.218 4.320 -0.007 0.000 0.317 40 A C -1.054 176.508 177.584 -0.037 0.000 1.094 40 A CA -0.619 51.406 52.037 -0.021 0.000 0.764 40 A CB 1.202 20.184 19.000 -0.030 0.000 1.230 40 A HN 0.810 nan 8.150 nan 0.000 0.448 41 I N 1.733 122.301 120.570 -0.003 0.000 2.447 41 I HA 0.382 4.548 4.170 -0.007 0.000 0.287 41 I C -0.012 176.204 176.117 0.164 0.000 1.023 41 I CA -0.590 60.753 61.300 0.071 0.000 1.083 41 I CB 1.454 39.551 38.000 0.163 0.000 1.245 41 I HN 0.774 nan 8.210 nan 0.000 0.434 42 K N 6.487 126.922 120.400 0.058 0.000 2.253 42 K HA 0.324 4.640 4.320 -0.007 0.000 0.277 42 K C -0.330 176.182 176.600 -0.148 0.000 1.053 42 K CA -0.536 55.742 56.287 -0.015 0.000 0.892 42 K CB 1.186 33.656 32.500 -0.049 0.000 1.102 42 K HN 0.618 nan 8.250 nan 0.000 0.469 43 K N 6.225 126.465 120.400 -0.266 0.000 2.185 43 K HA 0.346 4.662 4.320 -0.007 0.000 0.269 43 K C -1.073 175.171 176.600 -0.593 0.000 0.987 43 K CA -0.551 55.356 56.287 -0.633 0.000 0.865 43 K CB 0.743 32.689 32.500 -0.924 0.000 1.090 43 K HN 0.569 nan 8.250 nan 0.000 0.450 44 I N 2.963 123.116 120.570 -0.694 0.000 2.582 44 I HA 0.234 4.400 4.170 -0.007 0.000 0.292 44 I C -0.503 175.207 176.117 -0.678 0.000 1.066 44 I CA -0.740 60.133 61.300 -0.712 0.000 1.053 44 I CB 2.264 39.826 38.000 -0.729 0.000 1.241 44 I HN 0.574 nan 8.210 nan 0.000 0.421 45 E N 6.988 126.802 120.200 -0.644 0.000 2.376 45 E HA 0.234 4.580 4.350 -0.007 0.000 0.236 45 E C -2.006 174.199 176.600 -0.658 0.000 0.962 45 E CA -1.343 54.708 56.400 -0.581 0.000 0.768 45 E CB 1.537 30.970 29.700 -0.446 0.000 1.236 45 E HN 0.397 nan 8.360 nan 0.000 0.431 46 P HA 0.106 nan 4.420 nan 0.000 0.262 46 P C 0.036 176.902 177.300 -0.724 0.000 1.304 46 P CA 0.013 62.659 63.100 -0.756 0.000 0.859 46 P CB 0.029 31.258 31.700 -0.786 0.000 1.310 47 F N 0.316 120.138 119.950 -0.213 0.000 2.819 47 F HA 0.255 4.779 4.527 -0.006 0.000 0.294 47 F C 1.274 177.012 175.800 -0.104 0.000 1.166 47 F CA -0.270 57.635 58.000 -0.158 0.000 1.374 47 F CB -0.169 38.696 39.000 -0.226 0.000 0.956 47 F HN -0.158 nan 8.300 nan 0.000 0.509 48 D N -0.316 120.091 120.400 0.012 0.000 2.388 48 D HA 0.083 4.719 4.640 -0.007 0.000 0.208 48 D C 0.740 177.100 176.300 0.100 0.000 1.035 48 D CA 0.772 54.788 54.000 0.027 0.000 0.875 48 D CB 0.718 41.489 40.800 -0.049 0.000 0.984 48 D HN 0.015 nan 8.370 nan 0.000 0.508 49 K N -0.115 120.390 120.400 0.176 0.000 2.523 49 K HA 0.300 4.616 4.320 -0.007 0.000 0.257 49 K C -2.133 174.550 176.600 0.138 0.000 0.932 49 K CA -1.783 54.608 56.287 0.173 0.000 0.812 49 K CB 2.507 35.147 32.500 0.234 0.000 1.326 49 K HN -0.362 nan 8.250 nan 0.000 0.433 50 P HA -0.115 nan 4.420 nan 0.000 0.218 50 P C 1.414 178.716 177.300 0.003 0.000 1.148 50 P CA 0.642 63.769 63.100 0.046 0.000 0.822 50 P CB 0.342 32.059 31.700 0.028 0.000 0.784 51 L N -1.867 119.324 121.223 -0.054 0.000 2.042 51 L HA -0.169 4.167 4.340 -0.007 0.000 0.210 51 L C 2.014 178.772 176.870 -0.186 0.000 1.076 51 L CA 1.925 56.660 54.840 -0.174 0.000 0.749 51 L CB -0.918 40.955 42.059 -0.310 0.000 0.893 51 L HN -0.153 nan 8.230 nan 0.000 0.432 52 F N -0.242 119.675 119.950 -0.056 0.000 2.325 52 F HA -0.034 4.489 4.527 -0.007 0.000 0.299 52 F C 2.444 178.212 175.800 -0.053 0.000 1.090 52 F CA 0.994 58.983 58.000 -0.018 0.000 1.392 52 F CB -0.840 38.149 39.000 -0.019 0.000 1.053 52 F HN 0.194 nan 8.300 nan 0.000 0.521 53 A N -0.355 122.506 122.820 0.069 0.000 1.970 53 A HA 0.003 4.319 4.320 -0.007 0.000 0.216 53 A C 2.160 179.705 177.584 -0.066 0.000 1.170 53 A CA 0.850 52.862 52.037 -0.040 0.000 0.645 53 A CB -0.805 18.223 19.000 0.047 0.000 0.816 53 A HN 0.356 nan 8.150 nan 0.000 0.447 54 L N -1.042 120.137 121.223 -0.074 0.000 2.056 54 L HA -0.106 4.230 4.340 -0.007 0.000 0.207 54 L C 2.734 179.529 176.870 -0.125 0.000 1.078 54 L CA 1.537 56.304 54.840 -0.121 0.000 0.749 54 L CB -0.347 41.675 42.059 -0.061 0.000 0.901 54 L HN 0.435 nan 8.230 nan 0.000 0.433 55 R N -0.444 119.989 120.500 -0.113 0.000 2.081 55 R HA -0.155 4.181 4.340 -0.007 0.000 0.235 55 R C 2.168 178.457 176.300 -0.018 0.000 1.131 55 R CA 1.955 57.961 56.100 -0.157 0.000 0.960 55 R CB -0.219 29.873 30.300 -0.346 0.000 0.856 55 R HN 0.242 nan 8.270 nan 0.000 0.436 56 T N 1.564 116.172 114.554 0.091 0.000 2.746 56 T HA -0.146 4.200 4.350 -0.007 0.000 0.267 56 T C 1.608 176.317 174.700 0.016 0.000 1.039 56 T CA 1.199 63.360 62.100 0.102 0.000 1.142 56 T CB -0.218 68.634 68.868 -0.027 0.000 0.866 56 T HN 0.130 nan 8.240 nan 0.000 0.444 57 L N 1.306 122.484 121.223 -0.075 0.000 2.017 57 L HA 0.020 4.356 4.340 -0.007 0.000 0.208 57 L C 2.484 179.332 176.870 -0.036 0.000 1.073 57 L CA 1.686 56.446 54.840 -0.133 0.000 0.745 57 L CB -0.525 41.270 42.059 -0.439 0.000 0.894 57 L HN 0.065 nan 8.230 nan 0.000 0.432 58 R N -0.541 119.902 120.500 -0.095 0.000 2.091 58 R HA -0.226 4.110 4.340 -0.007 0.000 0.238 58 R C 2.232 178.633 176.300 0.169 0.000 1.136 58 R CA 1.754 57.779 56.100 -0.124 0.000 0.959 58 R CB -0.415 29.630 30.300 -0.425 0.000 0.856 58 R HN 0.568 nan 8.270 nan 0.000 0.437 59 E N 1.325 121.598 120.200 0.122 0.000 2.031 59 E HA -0.188 4.158 4.350 -0.007 0.000 0.193 59 E C 2.071 178.792 176.600 0.201 0.000 0.994 59 E CA 1.643 58.164 56.400 0.202 0.000 0.800 59 E CB -0.092 29.717 29.700 0.182 0.000 0.752 59 E HN 0.430 nan 8.360 nan 0.000 0.447 60 I N -1.315 119.342 120.570 0.144 0.000 2.394 60 I HA -0.170 3.996 4.170 -0.007 0.000 0.251 60 I C 1.800 178.019 176.117 0.169 0.000 1.136 60 I CA 1.267 62.641 61.300 0.124 0.000 1.425 60 I CB -0.529 37.511 38.000 0.067 0.000 1.079 60 I HN 0.011 nan 8.210 nan 0.000 0.425 61 K N 1.063 121.593 120.400 0.217 0.000 2.097 61 K HA -0.061 4.255 4.320 -0.007 0.000 0.206 61 K C 2.234 179.107 176.600 0.455 0.000 1.049 61 K CA 1.210 57.668 56.287 0.284 0.000 0.933 61 K CB -0.056 32.550 32.500 0.177 0.000 0.717 61 K HN 0.316 nan 8.250 nan 0.000 0.442 62 I N 1.461 122.295 120.570 0.440 0.000 2.179 62 I HA -0.237 3.929 4.170 -0.007 0.000 0.242 62 I C 2.305 178.541 176.117 0.197 0.000 1.088 62 I CA 1.446 62.962 61.300 0.361 0.000 1.357 62 I CB -0.950 37.131 38.000 0.135 0.000 1.051 62 I HN 0.163 nan 8.210 nan 0.000 0.409 63 L N 0.199 121.481 121.223 0.098 0.000 2.131 63 L HA -0.194 4.142 4.340 -0.007 0.000 0.210 63 L C 2.416 179.351 176.870 0.108 0.000 1.092 63 L CA 1.298 56.177 54.840 0.064 0.000 0.759 63 L CB -0.451 41.666 42.059 0.097 0.000 0.903 63 L HN 0.209 nan 8.230 nan 0.000 0.435 64 K N -1.638 118.852 120.400 0.150 0.000 2.305 64 K HA -0.108 4.208 4.320 -0.007 0.000 0.199 64 K C 2.068 178.746 176.600 0.129 0.000 1.047 64 K CA 0.425 56.789 56.287 0.128 0.000 0.976 64 K CB 0.005 32.583 32.500 0.130 0.000 0.765 64 K HN 0.312 nan 8.250 nan 0.000 0.474 65 H N -0.498 118.620 119.070 0.081 0.000 2.465 65 H HA 0.098 4.649 4.556 -0.007 0.000 0.289 65 H C -0.351 174.818 175.328 -0.265 0.000 1.022 65 H CA 0.411 56.412 56.048 -0.078 0.000 1.340 65 H CB 0.361 30.041 29.762 -0.137 0.000 1.437 65 H HN -0.086 nan 8.280 nan 0.000 0.539 66 F N 1.911 121.849 119.950 -0.020 0.000 2.404 66 F HA 0.272 4.795 4.527 -0.007 0.000 0.345 66 F C 0.259 176.019 175.800 -0.067 0.000 1.110 66 F CA -0.472 57.484 58.000 -0.073 0.000 1.130 66 F CB 1.238 40.173 39.000 -0.107 0.000 1.129 66 F HN -0.074 nan 8.300 nan 0.000 0.500 67 K N 3.975 124.441 120.400 0.111 0.000 2.502 67 K HA 0.381 4.697 4.320 -0.007 0.000 0.254 67 K C -1.630 175.092 176.600 0.205 0.000 0.947 67 K CA -0.448 55.902 56.287 0.105 0.000 0.834 67 K CB 0.576 33.086 32.500 0.016 0.000 1.112 67 K HN 0.727 nan 8.250 nan 0.000 0.427 68 H N 2.392 121.508 119.070 0.077 0.000 3.094 68 H HA 0.135 4.687 4.556 -0.007 0.000 0.346 68 H C -0.444 174.914 175.328 0.050 0.000 1.238 68 H CA -0.285 55.804 56.048 0.068 0.000 1.209 68 H CB 1.729 31.545 29.762 0.089 0.000 1.911 68 H HN 0.658 nan 8.280 nan 0.000 0.540 69 E N 1.860 121.874 120.200 -0.309 0.000 2.204 69 E HA -0.121 4.225 4.350 -0.007 0.000 0.195 69 E C 0.447 177.045 176.600 -0.004 0.000 0.990 69 E CA 1.505 57.828 56.400 -0.130 0.000 0.821 69 E CB 0.049 29.655 29.700 -0.155 0.000 0.750 69 E HN 0.490 nan 8.360 nan 0.000 0.477 70 N N -0.219 118.560 118.700 0.131 0.000 2.279 70 N HA 0.233 4.969 4.740 -0.007 0.000 0.226 70 N C -0.761 174.858 175.510 0.181 0.000 1.126 70 N CA -0.020 53.127 53.050 0.161 0.000 0.846 70 N CB 0.709 39.285 38.487 0.147 0.000 1.050 70 N HN 0.029 nan 8.380 nan 0.000 0.502 71 I N 0.924 121.619 120.570 0.207 0.000 2.466 71 I HA 0.259 4.425 4.170 -0.007 0.000 0.289 71 I C -0.373 175.833 176.117 0.148 0.000 1.026 71 I CA -1.224 60.194 61.300 0.197 0.000 1.078 71 I CB 1.776 39.867 38.000 0.151 0.000 1.249 71 I HN -0.028 nan 8.210 nan 0.000 0.429 72 I N 5.613 126.279 120.570 0.159 0.000 2.906 72 I HA -0.098 4.068 4.170 -0.007 0.000 0.302 72 I C 0.487 176.628 176.117 0.039 0.000 1.220 72 I CA 1.235 62.581 61.300 0.076 0.000 1.441 72 I CB 0.542 38.587 38.000 0.075 0.000 1.336 72 I HN 0.524 nan 8.210 nan 0.000 0.565 73 T N 8.562 123.088 114.554 -0.047 0.000 2.817 73 T HA 0.357 4.703 4.350 -0.007 0.000 0.293 73 T C 0.121 174.682 174.700 -0.231 0.000 0.964 73 T CA -0.258 61.789 62.100 -0.088 0.000 1.085 73 T CB 0.307 69.132 68.868 -0.071 0.000 0.921 73 T HN 0.484 nan 8.240 nan 0.000 0.502 74 I N 3.548 124.053 120.570 -0.108 0.000 2.385 74 I HA 0.292 4.458 4.170 -0.007 0.000 0.294 74 I C -0.092 176.033 176.117 0.013 0.000 0.988 74 I CA -0.598 60.640 61.300 -0.104 0.000 1.265 74 I CB 0.821 38.823 38.000 0.002 0.000 1.388 74 I HN 0.590 nan 8.210 nan 0.000 0.480 75 F N 4.862 124.819 119.950 0.011 0.000 2.437 75 F HA 0.276 4.799 4.527 -0.007 0.000 0.288 75 F C 0.755 176.550 175.800 -0.008 0.000 1.085 75 F CA -0.236 57.765 58.000 0.002 0.000 1.430 75 F CB -0.505 38.494 39.000 -0.001 0.000 1.120 75 F HN 0.577 nan 8.300 nan 0.000 0.556 76 N N -1.543 117.264 118.700 0.179 0.000 3.836 76 N HA 0.320 5.056 4.740 -0.007 0.000 0.229 76 N C -2.056 173.469 175.510 0.024 0.000 1.375 76 N CA -0.492 52.605 53.050 0.078 0.000 0.838 76 N CB 0.546 39.079 38.487 0.078 0.000 1.447 76 N HN -0.122 nan 8.380 nan 0.000 0.458 77 I N 1.502 122.050 120.570 -0.036 0.000 2.466 77 I HA 0.309 4.476 4.170 -0.007 0.000 0.289 77 I C -0.189 175.865 176.117 -0.105 0.000 1.026 77 I CA -0.810 60.449 61.300 -0.068 0.000 1.078 77 I CB 1.880 39.809 38.000 -0.117 0.000 1.249 77 I HN 0.597 nan 8.210 nan 0.000 0.429 78 Q N 5.582 125.363 119.800 -0.031 0.000 2.310 78 Q HA 0.018 4.354 4.340 -0.007 0.000 0.315 78 Q C -0.586 175.314 176.000 -0.167 0.000 1.081 78 Q CA 0.742 56.530 55.803 -0.025 0.000 0.981 78 Q CB 0.574 29.363 28.738 0.084 0.000 1.184 78 Q HN 0.414 nan 8.270 nan 0.000 0.389 79 R N 5.606 125.997 120.500 -0.182 0.000 2.207 79 R HA 0.331 4.667 4.340 -0.007 0.000 0.334 79 R C -2.168 174.072 176.300 -0.100 0.000 1.013 79 R CA -1.866 54.045 56.100 -0.316 0.000 0.858 79 R CB 0.560 30.760 30.300 -0.166 0.000 1.094 79 R HN 0.572 nan 8.270 nan 0.000 0.457 80 P HA -0.020 nan 4.420 nan 0.000 0.268 80 P C -0.011 177.413 177.300 0.206 0.000 1.205 80 P CA -0.137 62.989 63.100 0.043 0.000 0.771 80 P CB 0.766 32.415 31.700 -0.085 0.000 0.858 81 D N -0.207 120.332 120.400 0.233 0.000 2.234 81 D HA -0.030 4.606 4.640 -0.007 0.000 0.205 81 D C 0.452 176.923 176.300 0.284 0.000 0.962 81 D CA 1.152 55.286 54.000 0.222 0.000 0.855 81 D CB 0.462 41.356 40.800 0.156 0.000 0.951 81 D HN 0.478 nan 8.370 nan 0.000 0.500 82 S N -1.762 114.161 115.700 0.372 0.000 2.565 82 S HA 0.163 4.629 4.470 -0.007 0.000 0.269 82 S C 0.108 174.937 174.600 0.381 0.000 1.153 82 S CA -0.830 57.568 58.200 0.330 0.000 0.835 82 S CB 0.790 64.102 63.200 0.187 0.000 1.122 82 S HN -0.066 nan 8.310 nan 0.000 0.462 83 F N 1.690 121.596 119.950 -0.073 0.000 2.113 83 F HA 0.096 4.619 4.527 -0.007 0.000 0.297 83 F C 2.305 178.109 175.800 0.007 0.000 1.103 83 F CA 2.091 59.929 58.000 -0.270 0.000 1.248 83 F CB -0.347 38.308 39.000 -0.574 0.000 0.999 83 F HN 0.868 nan 8.300 nan 0.000 0.475 84 E N 0.024 120.301 120.200 0.129 0.000 2.070 84 E HA -0.286 4.060 4.350 -0.007 0.000 0.197 84 E C 1.805 178.425 176.600 0.034 0.000 1.004 84 E CA 1.865 58.300 56.400 0.058 0.000 0.805 84 E CB -0.628 29.113 29.700 0.067 0.000 0.744 84 E HN 0.610 nan 8.360 nan 0.000 0.451 85 N N 0.208 118.972 118.700 0.107 0.000 2.396 85 N HA -0.092 4.644 4.740 -0.007 0.000 0.180 85 N C 0.297 175.922 175.510 0.192 0.000 1.028 85 N CA -0.300 52.827 53.050 0.130 0.000 0.893 85 N CB -0.106 38.474 38.487 0.156 0.000 0.967 85 N HN 0.011 nan 8.380 nan 0.000 0.440 86 F N 2.286 122.266 119.950 0.049 0.000 2.474 86 F HA -0.045 4.478 4.527 -0.007 0.000 0.375 86 F C 0.856 176.686 175.800 0.049 0.000 1.090 86 F CA 0.005 58.058 58.000 0.088 0.000 1.044 86 F CB -0.262 38.815 39.000 0.128 0.000 1.018 86 F HN -0.043 nan 8.300 nan 0.000 0.560 87 N N 2.572 121.256 118.700 -0.027 0.000 2.113 87 N HA 0.110 4.846 4.740 -0.007 0.000 0.223 87 N C -1.149 174.245 175.510 -0.193 0.000 1.310 87 N CA -0.025 52.959 53.050 -0.109 0.000 0.896 87 N CB 0.533 38.999 38.487 -0.035 0.000 1.097 87 N HN 0.574 nan 8.380 nan 0.000 0.507 88 E N -0.783 119.315 120.200 -0.170 0.000 2.367 88 E HA 0.490 4.837 4.350 -0.007 0.000 0.273 88 E C -1.485 174.962 176.600 -0.256 0.000 0.903 88 E CA -0.868 55.320 56.400 -0.354 0.000 0.764 88 E CB 3.050 32.487 29.700 -0.437 0.000 1.252 88 E HN -0.189 nan 8.360 nan 0.000 0.446 89 V N 2.482 122.103 119.914 -0.488 0.000 2.448 89 V HA 0.360 4.476 4.120 -0.007 0.000 0.295 89 V C -1.403 174.360 176.094 -0.553 0.000 1.025 89 V CA -0.667 61.475 62.300 -0.264 0.000 0.859 89 V CB 0.692 32.418 31.823 -0.161 0.000 0.988 89 V HN 0.596 nan 8.190 nan 0.000 0.431 90 Y N 5.122 125.361 120.300 -0.101 0.000 2.464 90 Y HA 0.563 5.109 4.550 -0.007 0.000 0.326 90 Y C 0.213 176.049 175.900 -0.107 0.000 0.969 90 Y CA -0.548 57.468 58.100 -0.140 0.000 1.270 90 Y CB 1.182 39.566 38.460 -0.126 0.000 1.103 90 Y HN 0.452 nan 8.280 nan 0.000 0.491 91 I N 5.287 125.849 120.570 -0.012 0.000 2.325 91 I HA 0.293 4.459 4.170 -0.007 0.000 0.291 91 I C -0.313 175.796 176.117 -0.014 0.000 1.019 91 I CA -0.322 60.970 61.300 -0.014 0.000 1.302 91 I CB 0.778 38.763 38.000 -0.025 0.000 1.401 91 I HN 0.446 nan 8.210 nan 0.000 0.485 92 I N 7.392 127.952 120.570 -0.016 0.000 2.321 92 I HA 0.292 4.458 4.170 -0.007 0.000 0.291 92 I C -0.038 176.052 176.117 -0.045 0.000 0.998 92 I CA -0.312 60.971 61.300 -0.029 0.000 1.227 92 I CB 0.939 38.933 38.000 -0.009 0.000 1.368 92 I HN 0.648 nan 8.210 nan 0.000 0.466 93 Q N 4.968 124.672 119.800 -0.159 0.000 2.605 93 Q HA 0.448 4.784 4.340 -0.007 0.000 0.296 93 Q C -1.040 174.554 176.000 -0.677 0.000 1.056 93 Q CA -1.169 54.349 55.803 -0.476 0.000 0.778 93 Q CB 1.526 30.102 28.738 -0.270 0.000 1.497 93 Q HN 0.614 nan 8.270 nan 0.000 0.443 94 E N 0.889 120.488 120.200 -1.003 0.000 2.413 94 E HA 0.150 4.496 4.350 -0.007 0.000 0.263 94 E C -0.870 175.632 176.600 -0.164 0.000 1.015 94 E CA -0.574 55.508 56.400 -0.530 0.000 0.916 94 E CB 0.590 30.093 29.700 -0.328 0.000 0.947 94 E HN 0.465 nan 8.360 nan 0.000 0.440 95 L N 4.030 125.249 121.223 -0.006 0.000 2.331 95 L HA 0.244 4.580 4.340 -0.007 0.000 0.278 95 L C -0.651 176.221 176.870 0.003 0.000 1.106 95 L CA 0.062 54.907 54.840 0.008 0.000 0.824 95 L CB 0.922 43.013 42.059 0.055 0.000 1.142 95 L HN 0.660 nan 8.230 nan 0.000 0.443 96 M N 3.370 122.962 119.600 -0.014 0.000 2.578 96 M HA 0.328 4.804 4.480 -0.007 0.000 0.321 96 M C 0.762 177.056 176.300 -0.010 0.000 1.182 96 M CA -0.646 54.646 55.300 -0.013 0.000 0.965 96 M CB 1.831 34.412 32.600 -0.033 0.000 1.694 96 M HN 0.562 nan 8.290 nan 0.000 0.461 97 Q N 0.367 120.163 119.800 -0.007 0.000 2.079 97 Q HA 0.013 4.349 4.340 -0.007 0.000 0.200 97 Q C 1.014 177.001 176.000 -0.022 0.000 0.974 97 Q CA 1.206 57.005 55.803 -0.007 0.000 0.840 97 Q CB 0.061 28.799 28.738 0.001 0.000 0.898 97 Q HN 0.864 nan 8.270 nan 0.000 0.430 98 T N -0.661 113.869 114.554 -0.040 0.000 2.649 98 T HA 0.340 4.686 4.350 -0.007 0.000 0.305 98 T C -2.002 172.649 174.700 -0.083 0.000 1.409 98 T CA -0.303 61.764 62.100 -0.054 0.000 1.021 98 T CB 1.284 70.117 68.868 -0.057 0.000 1.726 98 T HN 0.220 nan 8.240 nan 0.000 0.475 99 D N 0.104 120.446 120.400 -0.096 0.000 2.523 99 D HA 0.466 5.102 4.640 -0.007 0.000 0.236 99 D C 0.805 177.002 176.300 -0.172 0.000 1.094 99 D CA -0.826 53.097 54.000 -0.128 0.000 0.942 99 D CB 0.797 41.543 40.800 -0.090 0.000 1.447 99 D HN 0.347 nan 8.370 nan 0.000 0.479 100 L N 0.539 121.618 121.223 -0.239 0.000 2.187 100 L HA -0.156 4.180 4.340 -0.007 0.000 0.213 100 L C 1.975 178.753 176.870 -0.153 0.000 1.100 100 L CA 1.847 56.510 54.840 -0.295 0.000 0.765 100 L CB -0.916 40.925 42.059 -0.363 0.000 0.904 100 L HN 0.745 nan 8.230 nan 0.000 0.437 101 H N -0.731 118.243 119.070 -0.161 0.000 2.353 101 H HA -0.160 4.392 4.556 -0.007 0.000 0.300 101 H C 2.338 177.626 175.328 -0.068 0.000 1.090 101 H CA 1.627 57.619 56.048 -0.092 0.000 1.327 101 H CB 0.240 29.961 29.762 -0.069 0.000 1.383 101 H HN 0.302 nan 8.280 nan 0.000 0.508 102 R N 0.215 120.603 120.500 -0.186 0.000 2.075 102 R HA -0.084 4.252 4.340 -0.007 0.000 0.232 102 R C 2.527 178.714 176.300 -0.188 0.000 1.126 102 R CA 1.235 57.204 56.100 -0.218 0.000 0.963 102 R CB 0.050 30.292 30.300 -0.097 0.000 0.858 102 R HN 0.182 nan 8.270 nan 0.000 0.435 103 V N 1.164 120.981 119.914 -0.162 0.000 2.307 103 V HA -0.250 3.866 4.120 -0.007 0.000 0.245 103 V C 2.282 178.317 176.094 -0.097 0.000 1.045 103 V CA 1.711 63.938 62.300 -0.121 0.000 1.024 103 V CB -0.346 31.382 31.823 -0.159 0.000 0.651 103 V HN 0.304 nan 8.190 nan 0.000 0.449 104 I N 1.232 121.729 120.570 -0.122 0.000 2.208 104 I HA -0.232 3.934 4.170 -0.007 0.000 0.245 104 I C 2.439 178.507 176.117 -0.082 0.000 1.097 104 I CA 2.026 63.282 61.300 -0.074 0.000 1.363 104 I CB -0.412 37.552 38.000 -0.060 0.000 1.051 104 I HN 0.485 nan 8.210 nan 0.000 0.413 105 S N -1.228 114.371 115.700 -0.169 0.000 2.562 105 S HA -0.030 4.436 4.470 -0.007 0.000 0.221 105 S C 1.535 176.080 174.600 -0.093 0.000 0.975 105 S CA 0.754 58.869 58.200 -0.143 0.000 0.918 105 S CB -0.435 62.614 63.200 -0.251 0.000 0.772 105 S HN 0.574 nan 8.310 nan 0.000 0.531 106 T N -2.404 112.099 114.554 -0.084 0.000 3.043 106 T HA 0.361 4.708 4.350 -0.007 0.000 0.272 106 T C 0.139 174.829 174.700 -0.017 0.000 0.990 106 T CA -0.441 61.630 62.100 -0.047 0.000 0.897 106 T CB 0.085 68.921 68.868 -0.053 0.000 1.111 106 T HN 0.324 nan 8.240 nan 0.000 0.529 107 Q N 0.720 120.516 119.800 -0.007 0.000 2.359 107 Q HA 0.533 4.869 4.340 -0.007 0.000 0.274 107 Q C -1.155 174.874 176.000 0.048 0.000 1.074 107 Q CA -1.028 54.790 55.803 0.026 0.000 0.810 107 Q CB 2.287 31.048 28.738 0.038 0.000 1.342 107 Q HN 0.214 nan 8.270 nan 0.000 0.427 108 M N 2.795 122.431 119.600 0.061 0.000 2.180 108 M HA 0.385 4.861 4.480 -0.007 0.000 0.358 108 M C -0.665 175.705 176.300 0.117 0.000 1.233 108 M CA 0.019 55.364 55.300 0.074 0.000 1.114 108 M CB 0.084 32.721 32.600 0.062 0.000 1.594 108 M HN 0.481 nan 8.290 nan 0.000 0.467 109 L N 2.175 123.482 121.223 0.141 0.000 2.334 109 L HA 0.457 4.793 4.340 -0.007 0.000 0.276 109 L C 0.734 177.706 176.870 0.171 0.000 1.014 109 L CA -0.653 54.315 54.840 0.213 0.000 0.815 109 L CB 1.927 44.136 42.059 0.251 0.000 1.268 109 L HN 0.807 nan 8.230 nan 0.000 0.428 110 S N -0.412 115.378 115.700 0.149 0.000 2.634 110 S HA 0.041 4.507 4.470 -0.007 0.000 0.261 110 S C 0.562 175.191 174.600 0.049 0.000 1.271 110 S CA -0.380 57.832 58.200 0.020 0.000 0.985 110 S CB 1.326 64.436 63.200 -0.151 0.000 0.968 110 S HN 0.738 nan 8.310 nan 0.000 0.568 111 D N 0.301 120.729 120.400 0.047 0.000 2.117 111 D HA -0.146 4.490 4.640 -0.007 0.000 0.198 111 D C 1.492 177.833 176.300 0.069 0.000 0.982 111 D CA 1.630 55.706 54.000 0.127 0.000 0.828 111 D CB -0.430 40.448 40.800 0.131 0.000 0.967 111 D HN 0.734 nan 8.370 nan 0.000 0.464 112 D N -1.087 119.285 120.400 -0.047 0.000 2.133 112 D HA -0.234 4.402 4.640 -0.007 0.000 0.195 112 D C 1.759 178.026 176.300 -0.056 0.000 0.997 112 D CA 1.359 55.319 54.000 -0.067 0.000 0.840 112 D CB -0.089 40.604 40.800 -0.179 0.000 0.947 112 D HN 0.330 nan 8.370 nan 0.000 0.452 113 H N -0.246 118.769 119.070 -0.092 0.000 2.357 113 H HA 0.018 4.571 4.556 -0.004 0.000 0.301 113 H C 2.402 177.516 175.328 -0.358 0.000 1.082 113 H CA 0.903 56.756 56.048 -0.326 0.000 1.342 113 H CB -0.436 29.157 29.762 -0.282 0.000 1.389 113 H HN 0.302 nan 8.280 nan 0.000 0.511 114 I N 0.869 121.490 120.570 0.085 0.000 2.163 114 I HA -0.311 3.855 4.170 -0.007 0.000 0.243 114 I C 2.461 178.646 176.117 0.114 0.000 1.085 114 I CA 1.288 62.682 61.300 0.157 0.000 1.347 114 I CB -0.306 37.837 38.000 0.238 0.000 1.044 114 I HN 0.257 nan 8.210 nan 0.000 0.408 115 Q N -0.331 119.512 119.800 0.072 0.000 2.061 115 Q HA -0.269 4.067 4.340 -0.007 0.000 0.204 115 Q C 2.248 178.192 176.000 -0.094 0.000 0.984 115 Q CA 1.981 57.749 55.803 -0.058 0.000 0.846 115 Q CB -0.346 28.313 28.738 -0.131 0.000 0.902 115 Q HN 0.475 nan 8.270 nan 0.000 0.421 116 Y N 0.282 120.290 120.300 -0.485 0.000 2.181 116 Y HA -0.228 4.319 4.550 -0.006 0.000 0.288 116 Y C 1.751 177.492 175.900 -0.265 0.000 1.146 116 Y CA 1.051 58.669 58.100 -0.804 0.000 1.164 116 Y CB -0.286 37.654 38.460 -0.867 0.000 0.982 116 Y HN 0.023 nan 8.280 nan 0.000 0.515 117 F N -0.576 119.291 119.950 -0.140 0.000 2.075 117 F HA -0.192 4.333 4.527 -0.004 0.000 0.297 117 F C 2.427 178.124 175.800 -0.172 0.000 1.113 117 F CA 1.195 59.073 58.000 -0.203 0.000 1.218 117 F CB -1.479 37.448 39.000 -0.121 0.000 0.984 117 F HN 0.071 nan 8.300 nan 0.000 0.472 118 I N -0.926 119.707 120.570 0.105 0.000 2.361 118 I HA -0.296 3.870 4.170 -0.007 0.000 0.251 118 I C 2.336 178.463 176.117 0.017 0.000 1.133 118 I CA 1.115 62.431 61.300 0.027 0.000 1.413 118 I CB -0.751 37.271 38.000 0.037 0.000 1.073 118 I HN 0.192 nan 8.210 nan 0.000 0.424 119 Y N 1.130 121.387 120.300 -0.071 0.000 2.145 119 Y HA -0.291 4.257 4.550 -0.004 0.000 0.286 119 Y C 2.456 178.313 175.900 -0.071 0.000 1.145 119 Y CA 2.070 60.139 58.100 -0.053 0.000 1.148 119 Y CB -0.506 37.910 38.460 -0.073 0.000 0.981 119 Y HN 0.284 nan 8.280 nan 0.000 0.507 120 Q N -0.944 118.709 119.800 -0.244 0.000 2.167 120 Q HA -0.134 4.202 4.340 -0.007 0.000 0.202 120 Q C 2.090 177.949 176.000 -0.236 0.000 0.970 120 Q CA 1.886 57.511 55.803 -0.296 0.000 0.855 120 Q CB -0.177 28.400 28.738 -0.268 0.000 0.911 120 Q HN 0.445 nan 8.270 nan 0.000 0.438 121 T N 1.364 115.801 114.554 -0.195 0.000 2.737 121 T HA -0.093 4.253 4.350 -0.007 0.000 0.265 121 T C 1.850 176.423 174.700 -0.212 0.000 1.038 121 T CA 0.884 62.871 62.100 -0.189 0.000 1.144 121 T CB -0.194 68.572 68.868 -0.169 0.000 0.866 121 T HN 0.168 nan 8.240 nan 0.000 0.434 122 L N 0.456 121.550 121.223 -0.214 0.000 2.131 122 L HA -0.040 4.296 4.340 -0.007 0.000 0.210 122 L C 2.808 179.528 176.870 -0.249 0.000 1.092 122 L CA 1.167 55.881 54.840 -0.211 0.000 0.759 122 L CB -0.438 41.530 42.059 -0.151 0.000 0.903 122 L HN 0.142 nan 8.230 nan 0.000 0.435 123 R N 0.131 120.431 120.500 -0.334 0.000 2.096 123 R HA -0.164 4.172 4.340 -0.007 0.000 0.235 123 R C 2.304 178.509 176.300 -0.158 0.000 1.127 123 R CA 1.345 57.303 56.100 -0.237 0.000 0.968 123 R CB -0.158 29.968 30.300 -0.291 0.000 0.861 123 R HN 0.357 nan 8.270 nan 0.000 0.440 124 A N -0.064 122.644 122.820 -0.187 0.000 1.872 124 A HA -0.058 4.258 4.320 -0.007 0.000 0.214 124 A C 2.204 179.588 177.584 -0.333 0.000 1.187 124 A CA 1.263 53.120 52.037 -0.299 0.000 0.614 124 A CB -0.463 18.441 19.000 -0.161 0.000 0.826 124 A HN 0.195 nan 8.150 nan 0.000 0.442 125 V N 0.646 120.372 119.914 -0.314 0.000 2.332 125 V HA -0.299 3.817 4.120 -0.007 0.000 0.248 125 V C 2.548 178.354 176.094 -0.479 0.000 1.055 125 V CA 2.409 64.440 62.300 -0.448 0.000 1.038 125 V CB -0.689 30.860 31.823 -0.457 0.000 0.651 125 V HN 0.673 nan 8.190 nan 0.000 0.450 126 K N -0.194 120.031 120.400 -0.291 0.000 2.032 126 K HA -0.197 4.119 4.320 -0.007 0.000 0.209 126 K C 2.207 178.750 176.600 -0.095 0.000 1.048 126 K CA 1.907 58.105 56.287 -0.149 0.000 0.927 126 K CB -0.334 32.127 32.500 -0.067 0.000 0.712 126 K HN 0.336 nan 8.250 nan 0.000 0.441 127 V N 1.351 121.163 119.914 -0.170 0.000 2.427 127 V HA -0.177 3.939 4.120 -0.007 0.000 0.248 127 V C 2.075 178.159 176.094 -0.017 0.000 1.051 127 V CA 1.296 63.538 62.300 -0.096 0.000 1.048 127 V CB -0.140 31.535 31.823 -0.247 0.000 0.666 127 V HN 0.317 nan 8.190 nan 0.000 0.456 128 L N -0.600 120.529 121.223 -0.156 0.000 2.005 128 L HA -0.179 4.157 4.340 -0.007 0.000 0.207 128 L C 2.516 179.453 176.870 0.112 0.000 1.072 128 L CA 2.303 57.073 54.840 -0.116 0.000 0.744 128 L CB -0.924 41.020 42.059 -0.192 0.000 0.895 128 L HN 0.418 nan 8.230 nan 0.000 0.433 129 H N -0.904 118.153 119.070 -0.020 0.000 2.387 129 H HA -0.137 4.415 4.556 -0.007 0.000 0.299 129 H C 2.195 177.537 175.328 0.022 0.000 1.099 129 H CA 0.605 56.658 56.048 0.008 0.000 1.315 129 H CB -0.077 29.689 29.762 0.007 0.000 1.380 129 H HN 0.435 nan 8.280 nan 0.000 0.513 130 G N -0.493 108.398 108.800 0.152 0.000 2.534 130 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.217 130 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.217 130 G C 1.343 176.296 174.900 0.087 0.000 1.128 130 G CA 0.659 45.820 45.100 0.101 0.000 0.784 130 G HN 0.254 nan 8.290 nan 0.000 0.542 131 S N 0.853 116.626 115.700 0.121 0.000 2.577 131 S HA 0.131 4.597 4.470 -0.007 0.000 0.219 131 S C 0.746 175.374 174.600 0.047 0.000 0.962 131 S CA -0.277 57.981 58.200 0.096 0.000 0.921 131 S CB 0.117 63.460 63.200 0.238 0.000 0.789 131 S HN 0.441 nan 8.310 nan 0.000 0.497 132 N N 0.551 119.287 118.700 0.060 0.000 2.776 132 N HA -0.119 4.617 4.740 -0.007 0.000 0.250 132 N C -0.846 174.688 175.510 0.039 0.000 1.112 132 N CA 0.420 53.488 53.050 0.031 0.000 0.733 132 N CB -1.728 36.756 38.487 -0.005 0.000 1.097 132 N HN 0.287 nan 8.380 nan 0.000 0.558 133 V N 1.501 121.468 119.914 0.088 0.000 2.459 133 V HA 0.627 4.743 4.120 -0.007 0.000 0.295 133 V C 0.773 176.956 176.094 0.148 0.000 1.029 133 V CA -0.985 61.371 62.300 0.093 0.000 0.874 133 V CB 1.928 33.802 31.823 0.086 0.000 0.985 133 V HN 0.239 nan 8.190 nan 0.000 0.438 134 I N 0.817 121.455 120.570 0.113 0.000 2.441 134 I HA 0.536 4.702 4.170 -0.007 0.000 0.295 134 I C 1.063 177.260 176.117 0.133 0.000 0.994 134 I CA -0.461 60.928 61.300 0.149 0.000 1.144 134 I CB 1.580 39.600 38.000 0.034 0.000 1.314 134 I HN 0.643 nan 8.210 nan 0.000 0.445 135 H N 6.095 125.208 119.070 0.072 0.000 2.317 135 H HA 0.078 4.630 4.556 -0.006 0.000 0.304 135 H C 0.868 176.167 175.328 -0.048 0.000 1.067 135 H CA 2.102 58.162 56.048 0.021 0.000 1.352 135 H CB 0.385 30.125 29.762 -0.037 0.000 1.398 135 H HN 0.857 nan 8.280 nan 0.000 0.510 136 R N -0.687 119.923 120.500 0.183 0.000 3.840 136 R HA -0.186 4.151 4.340 -0.007 0.000 0.464 136 R C -0.441 175.922 176.300 0.105 0.000 0.986 136 R CA 1.245 57.388 56.100 0.072 0.000 1.305 136 R CB -1.656 28.589 30.300 -0.091 0.000 1.950 136 R HN 0.342 nan 8.270 nan 0.000 0.526 137 D N 0.357 120.934 120.400 0.295 0.000 2.992 137 D HA 0.253 4.889 4.640 -0.007 0.000 0.372 137 D C -0.704 175.586 176.300 -0.016 0.000 1.374 137 D CA -0.217 53.853 54.000 0.118 0.000 0.769 137 D CB 0.395 41.209 40.800 0.024 0.000 1.215 137 D HN 0.111 nan 8.370 nan 0.000 0.473 138 L N 1.925 123.046 121.223 -0.171 0.000 2.360 138 L HA 0.356 4.692 4.340 -0.007 0.000 0.276 138 L C 0.540 177.190 176.870 -0.367 0.000 1.121 138 L CA 0.260 54.853 54.840 -0.412 0.000 0.845 138 L CB 0.439 42.281 42.059 -0.362 0.000 1.143 138 L HN 0.104 nan 8.230 nan 0.000 0.452 139 K N 2.251 122.361 120.400 -0.484 0.000 2.578 139 K HA 0.457 4.773 4.320 -0.007 0.000 0.287 139 K C -2.780 173.511 176.600 -0.515 0.000 1.010 139 K CA -1.648 54.179 56.287 -0.767 0.000 0.889 139 K CB 1.331 33.226 32.500 -1.009 0.000 1.514 139 K HN -0.099 nan 8.250 nan 0.000 0.424 140 P HA -0.217 nan 4.420 nan 0.000 0.218 140 P C 1.234 178.414 177.300 -0.200 0.000 1.148 140 P CA 1.751 64.700 63.100 -0.251 0.000 0.822 140 P CB 0.073 31.708 31.700 -0.107 0.000 0.784 141 S N -1.867 113.713 115.700 -0.200 0.000 2.515 141 S HA -0.037 4.429 4.470 -0.007 0.000 0.231 141 S C 1.465 175.964 174.600 -0.168 0.000 0.987 141 S CA 0.748 58.861 58.200 -0.145 0.000 0.936 141 S CB -0.984 62.117 63.200 -0.165 0.000 0.766 141 S HN 0.061 nan 8.310 nan 0.000 0.528 142 N N 1.103 119.668 118.700 -0.225 0.000 2.268 142 N HA 0.334 5.070 4.740 -0.007 0.000 0.204 142 N C -0.742 174.620 175.510 -0.248 0.000 1.124 142 N CA 0.115 53.029 53.050 -0.227 0.000 0.838 142 N CB 0.303 38.639 38.487 -0.251 0.000 0.994 142 N HN 0.474 nan 8.380 nan 0.000 0.489 143 L N 1.516 122.597 121.223 -0.238 0.000 2.294 143 L HA 0.449 4.785 4.340 -0.007 0.000 0.283 143 L C -0.253 176.493 176.870 -0.207 0.000 1.015 143 L CA -0.499 54.199 54.840 -0.238 0.000 0.831 143 L CB 1.362 43.255 42.059 -0.277 0.000 1.217 143 L HN -0.217 nan 8.230 nan 0.000 0.420 144 L N 4.390 125.517 121.223 -0.161 0.000 2.375 144 L HA 0.534 4.870 4.340 -0.007 0.000 0.271 144 L C -0.277 176.511 176.870 -0.137 0.000 1.107 144 L CA -0.538 54.224 54.840 -0.130 0.000 0.806 144 L CB 1.406 43.413 42.059 -0.086 0.000 1.146 144 L HN 0.401 nan 8.230 nan 0.000 0.447 145 I N 1.870 122.365 120.570 -0.125 0.000 2.569 145 I HA 0.331 4.497 4.170 -0.007 0.000 0.290 145 I C -0.739 175.358 176.117 -0.034 0.000 1.088 145 I CA -0.686 60.552 61.300 -0.103 0.000 1.047 145 I CB 1.715 39.594 38.000 -0.202 0.000 1.237 145 I HN 0.644 nan 8.210 nan 0.000 0.421 146 N N 2.187 120.895 118.700 0.015 0.000 2.525 146 N HA 0.279 5.015 4.740 -0.007 0.000 0.288 146 N C 0.863 176.404 175.510 0.053 0.000 1.242 146 N CA -0.373 52.694 53.050 0.028 0.000 0.905 146 N CB 0.582 39.088 38.487 0.032 0.000 1.258 146 N HN 0.490 nan 8.380 nan 0.000 0.551 147 S N -0.107 115.620 115.700 0.045 0.000 2.400 147 S HA -0.336 4.130 4.470 -0.007 0.000 0.234 147 S C 0.977 175.614 174.600 0.062 0.000 1.049 147 S CA 1.704 59.932 58.200 0.047 0.000 1.039 147 S CB -1.082 62.142 63.200 0.039 0.000 0.856 147 S HN 0.833 nan 8.310 nan 0.000 0.465 148 N N 0.166 118.915 118.700 0.082 0.000 2.313 148 N HA 0.105 4.841 4.740 -0.007 0.000 0.207 148 N C 0.462 176.072 175.510 0.167 0.000 1.141 148 N CA 0.300 53.411 53.050 0.102 0.000 0.830 148 N CB -1.165 37.381 38.487 0.098 0.000 1.008 148 N HN 0.517 nan 8.380 nan 0.000 0.481 149 C N -0.445 118.959 119.300 0.174 0.000 4.400 149 C HA -0.163 4.293 4.460 -0.007 0.000 0.275 149 C C -0.360 174.803 174.990 0.290 0.000 1.391 149 C CA 0.163 59.357 59.018 0.293 0.000 1.816 149 C CB -2.468 25.420 27.740 0.247 0.000 1.404 149 C HN 0.494 nan 8.230 nan 0.000 0.754 150 D N 0.383 120.896 120.400 0.187 0.000 2.424 150 D HA 0.463 5.099 4.640 -0.007 0.000 0.244 150 D C 0.028 176.342 176.300 0.022 0.000 1.134 150 D CA 0.336 54.388 54.000 0.087 0.000 0.881 150 D CB 0.695 41.549 40.800 0.089 0.000 1.191 150 D HN 0.624 nan 8.370 nan 0.000 0.445 151 L N 1.586 122.775 121.223 -0.057 0.000 2.334 151 L HA 0.477 4.814 4.340 -0.007 0.000 0.276 151 L C -0.849 175.982 176.870 -0.066 0.000 1.014 151 L CA -0.627 54.164 54.840 -0.082 0.000 0.815 151 L CB 1.070 43.062 42.059 -0.112 0.000 1.268 151 L HN 0.179 nan 8.230 nan 0.000 0.428 152 K N 4.230 124.591 120.400 -0.065 0.000 2.535 152 K HA 0.441 4.757 4.320 -0.007 0.000 0.250 152 K C -1.356 175.218 176.600 -0.044 0.000 0.948 152 K CA -0.826 55.448 56.287 -0.020 0.000 0.796 152 K CB 2.574 35.078 32.500 0.007 0.000 1.216 152 K HN 0.348 nan 8.250 nan 0.000 0.432 153 V N 2.376 122.281 119.914 -0.016 0.000 2.686 153 V HA 0.184 4.300 4.120 -0.007 0.000 0.295 153 V C 0.664 176.725 176.094 -0.055 0.000 1.055 153 V CA -0.479 61.765 62.300 -0.094 0.000 1.050 153 V CB 0.487 32.248 31.823 -0.103 0.000 0.984 153 V HN 1.057 nan 8.190 nan 0.000 0.482 154 C N 1.697 120.843 119.300 -0.255 0.000 3.256 154 C HA 0.783 5.239 4.460 -0.007 0.000 0.361 154 C C -0.060 174.602 174.990 -0.546 0.000 1.665 154 C CA -0.685 58.173 59.018 -0.266 0.000 1.445 154 C CB 1.468 29.153 27.740 -0.093 0.000 2.144 154 C HN 0.833 nan 8.230 nan 0.000 0.448 155 D N -0.348 119.859 120.400 -0.323 0.000 2.990 155 D HA -0.143 4.493 4.640 -0.007 0.000 0.245 155 D C -0.340 175.650 176.300 -0.517 0.000 1.120 155 D CA 0.513 54.355 54.000 -0.264 0.000 0.838 155 D CB -1.181 39.513 40.800 -0.177 0.000 1.000 155 D HN 0.601 nan 8.370 nan 0.000 0.420 156 F N -0.700 119.166 119.950 -0.141 0.000 2.732 156 F HA 0.293 4.816 4.527 -0.007 0.000 0.303 156 F C 2.385 178.055 175.800 -0.218 0.000 1.110 156 F CA 0.365 58.208 58.000 -0.263 0.000 1.355 156 F CB 0.371 39.324 39.000 -0.078 0.000 1.081 156 F HN 0.301 nan 8.300 nan 0.000 0.565 157 G N -0.037 108.705 108.800 -0.097 0.000 2.448 157 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.219 157 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.219 157 G C 1.406 176.170 174.900 -0.228 0.000 1.127 157 G CA 0.642 45.647 45.100 -0.158 0.000 0.766 157 G HN 0.218 nan 8.290 nan 0.000 0.552 158 L N 0.968 122.028 121.223 -0.272 0.000 2.611 158 L HA 0.486 4.822 4.340 -0.007 0.000 0.229 158 L C 1.811 178.548 176.870 -0.223 0.000 1.137 158 L CA -0.750 53.936 54.840 -0.256 0.000 0.901 158 L CB -0.519 41.389 42.059 -0.252 0.000 1.098 158 L HN 0.223 nan 8.230 nan 0.000 0.456 159 A N 0.041 122.770 122.820 -0.151 0.000 2.409 159 A HA 0.504 4.820 4.320 -0.007 0.000 0.246 159 A C 0.438 178.037 177.584 0.025 0.000 1.099 159 A CA 0.093 52.113 52.037 -0.027 0.000 0.789 159 A CB 0.315 19.412 19.000 0.161 0.000 1.053 159 A HN 0.227 nan 8.150 nan 0.000 0.503 160 R N -0.875 119.663 120.500 0.064 0.000 2.680 160 R HA 0.454 4.790 4.340 -0.007 0.000 0.269 160 R C -1.668 174.727 176.300 0.158 0.000 1.026 160 R CA -0.547 55.617 56.100 0.106 0.000 0.889 160 R CB 1.303 31.451 30.300 -0.254 0.000 1.241 160 R HN 0.663 nan 8.270 nan 0.000 0.463 161 I N 2.994 123.686 120.570 0.204 0.000 2.321 161 I HA 0.330 4.496 4.170 -0.007 0.000 0.291 161 I C 0.647 176.847 176.117 0.137 0.000 0.998 161 I CA -0.592 60.766 61.300 0.098 0.000 1.227 161 I CB 1.031 39.039 38.000 0.015 0.000 1.368 161 I HN 0.359 nan 8.210 nan 0.000 0.466 162 I N 6.175 126.803 120.570 0.095 0.000 2.710 162 I HA -0.031 4.135 4.170 -0.007 0.000 0.286 162 I C 0.799 176.964 176.117 0.080 0.000 1.181 162 I CA 0.489 61.851 61.300 0.102 0.000 1.430 162 I CB -0.107 37.920 38.000 0.045 0.000 1.367 162 I HN 0.658 nan 8.210 nan 0.000 0.577 186 R N 0.963 121.476 120.500 0.022 0.000 2.249 186 R HA -0.091 4.245 4.340 -0.007 0.000 0.230 186 R C 0.893 177.357 176.300 0.273 0.000 1.121 186 R CA 1.220 57.396 56.100 0.127 0.000 0.997 186 R CB -0.217 30.152 30.300 0.115 0.000 0.867 186 R HN 0.553 nan 8.270 nan 0.000 0.465 187 W N 0.447 121.757 121.300 0.017 0.000 2.392 187 W HA -0.067 4.589 4.660 -0.007 0.000 0.279 187 W C 0.670 176.986 176.519 -0.339 0.000 1.225 187 W CA 0.442 57.682 57.345 -0.174 0.000 1.233 187 W CB -0.526 28.735 29.460 -0.332 0.000 1.122 187 W HN 0.166 nan 8.180 nan 0.000 0.561 188 Y N -1.212 119.303 120.300 0.358 0.000 2.660 188 Y HA 0.316 4.862 4.550 -0.007 0.000 0.254 188 Y C 1.029 177.150 175.900 0.369 0.000 1.176 188 Y CA -0.621 57.674 58.100 0.325 0.000 1.195 188 Y CB -0.188 38.376 38.460 0.175 0.000 1.190 188 Y HN -0.391 nan 8.280 nan 0.000 0.535 189 R N 1.448 122.165 120.500 0.363 0.000 2.357 189 R HA 0.623 4.959 4.340 -0.007 0.000 0.296 189 R C 0.145 176.385 176.300 -0.101 0.000 1.052 189 R CA -0.429 55.777 56.100 0.177 0.000 0.988 189 R CB 0.772 31.114 30.300 0.069 0.000 1.025 189 R HN 0.249 nan 8.270 nan 0.000 0.469 190 A N 5.614 128.244 122.820 -0.317 0.000 2.483 190 A HA 0.163 4.479 4.320 -0.007 0.000 0.238 190 A C -1.518 175.626 177.584 -0.733 0.000 1.070 190 A CA -1.162 50.277 52.037 -0.998 0.000 0.770 190 A CB 0.078 18.783 19.000 -0.492 0.000 1.008 190 A HN 0.629 nan 8.150 nan 0.000 0.497 191 P HA -0.237 nan 4.420 nan 0.000 0.215 191 P C 1.168 178.294 177.300 -0.290 0.000 1.153 191 P CA 1.711 64.514 63.100 -0.495 0.000 0.853 191 P CB -0.038 31.413 31.700 -0.415 0.000 0.788 192 E N 0.497 120.482 120.200 -0.357 0.000 2.130 192 E HA -0.125 4.221 4.350 -0.007 0.000 0.196 192 E C 1.955 178.461 176.600 -0.158 0.000 0.998 192 E CA 1.318 57.570 56.400 -0.246 0.000 0.806 192 E CB -1.603 27.935 29.700 -0.269 0.000 0.738 192 E HN 0.102 nan 8.360 nan 0.000 0.459 193 V N 1.400 121.215 119.914 -0.164 0.000 2.594 193 V HA -0.200 3.916 4.120 -0.007 0.000 0.253 193 V C 2.409 178.454 176.094 -0.082 0.000 1.069 193 V CA 2.027 64.271 62.300 -0.094 0.000 1.082 193 V CB -0.585 31.197 31.823 -0.069 0.000 0.680 193 V HN 0.284 nan 8.190 nan 0.000 0.469 194 M N -1.308 118.229 119.600 -0.104 0.000 2.509 194 M HA 0.171 4.647 4.480 -0.007 0.000 0.250 194 M C 1.631 177.890 176.300 -0.068 0.000 1.132 194 M CA 1.038 56.289 55.300 -0.081 0.000 1.080 194 M CB 0.023 32.570 32.600 -0.088 0.000 1.408 194 M HN 0.209 nan 8.290 nan 0.000 0.484 195 L N -0.101 121.090 121.223 -0.052 0.000 2.463 195 L HA 0.311 4.647 4.340 -0.007 0.000 0.219 195 L C 1.262 178.110 176.870 -0.036 0.000 1.088 195 L CA 0.588 55.413 54.840 -0.025 0.000 0.849 195 L CB -0.129 41.959 42.059 0.047 0.000 1.012 195 L HN 0.378 nan 8.230 nan 0.000 0.468 196 T N -2.599 111.926 114.554 -0.048 0.000 2.647 196 T HA 0.604 4.950 4.350 -0.007 0.000 0.295 196 T C 0.236 174.902 174.700 -0.057 0.000 1.126 196 T CA 0.091 62.162 62.100 -0.048 0.000 1.040 196 T CB 0.255 69.097 68.868 -0.043 0.000 1.472 196 T HN -0.131 nan 8.240 nan 0.000 0.500 197 S N 0.673 116.337 115.700 -0.060 0.000 3.864 197 S HA 0.599 5.065 4.470 -0.007 0.000 0.202 197 S C 0.991 175.534 174.600 -0.095 0.000 1.402 197 S CA 0.349 58.504 58.200 -0.074 0.000 1.072 197 S CB -1.644 61.511 63.200 -0.076 0.000 1.383 197 S HN 1.737 nan 8.310 nan 0.000 0.458 198 A N 1.114 123.887 122.820 -0.077 0.000 2.615 198 A HA 0.423 4.739 4.320 -0.007 0.000 0.240 198 A C 0.957 178.472 177.584 -0.114 0.000 1.003 198 A CA 0.791 52.782 52.037 -0.076 0.000 0.778 198 A CB -0.682 18.290 19.000 -0.047 0.000 0.907 198 A HN 1.268 nan 8.150 nan 0.000 0.507 199 K N 2.416 122.750 120.400 -0.110 0.000 2.202 199 K HA 0.503 4.819 4.320 -0.007 0.000 0.264 199 K C -0.434 176.150 176.600 -0.026 0.000 1.010 199 K CA -0.279 55.915 56.287 -0.154 0.000 0.940 199 K CB 0.188 32.629 32.500 -0.098 0.000 0.983 199 K HN 0.593 nan 8.250 nan 0.000 0.475 200 Y N 1.090 121.374 120.300 -0.027 0.000 2.377 200 Y HA 0.368 4.914 4.550 -0.007 0.000 0.330 200 Y C 1.143 177.022 175.900 -0.035 0.000 1.108 200 Y CA -0.456 57.630 58.100 -0.023 0.000 1.308 200 Y CB 0.717 39.175 38.460 -0.005 0.000 1.216 200 Y HN 0.733 nan 8.280 nan 0.000 0.518 201 S N 2.293 118.064 115.700 0.118 0.000 2.588 201 S HA 0.564 5.030 4.470 -0.007 0.000 0.275 201 S C 0.458 175.023 174.600 -0.058 0.000 1.130 201 S CA -1.251 56.957 58.200 0.014 0.000 0.855 201 S CB 2.084 65.282 63.200 -0.004 0.000 1.116 201 S HN 0.646 nan 8.310 nan 0.000 0.472 202 R N 0.643 121.030 120.500 -0.189 0.000 2.096 202 R HA -0.051 4.285 4.340 -0.007 0.000 0.235 202 R C 2.418 178.672 176.300 -0.077 0.000 1.127 202 R CA 1.493 57.324 56.100 -0.448 0.000 0.968 202 R CB -0.874 29.069 30.300 -0.594 0.000 0.861 202 R HN 0.820 nan 8.270 nan 0.000 0.440 203 A N 2.009 124.827 122.820 -0.004 0.000 2.024 203 A HA -0.222 4.094 4.320 -0.007 0.000 0.220 203 A C 2.233 179.902 177.584 0.141 0.000 1.164 203 A CA 1.806 53.891 52.037 0.081 0.000 0.643 203 A CB -0.619 18.410 19.000 0.049 0.000 0.806 203 A HN 0.476 nan 8.150 nan 0.000 0.451 204 M N -1.624 118.039 119.600 0.105 0.000 2.175 204 M HA -0.089 4.387 4.480 -0.007 0.000 0.264 204 M C 1.053 177.481 176.300 0.214 0.000 1.063 204 M CA 2.225 57.610 55.300 0.141 0.000 1.119 204 M CB -0.660 31.987 32.600 0.079 0.000 1.377 204 M HN 0.061 nan 8.290 nan 0.000 0.415 205 D N 1.194 121.715 120.400 0.202 0.000 2.144 205 D HA -0.073 4.563 4.640 -0.007 0.000 0.200 205 D C 2.348 178.758 176.300 0.183 0.000 0.978 205 D CA 1.257 55.382 54.000 0.209 0.000 0.833 205 D CB -0.250 40.744 40.800 0.323 0.000 0.961 205 D HN 0.305 nan 8.370 nan 0.000 0.470 206 V N 0.912 120.957 119.914 0.217 0.000 2.427 206 V HA -0.182 3.934 4.120 -0.007 0.000 0.248 206 V C 2.154 178.336 176.094 0.146 0.000 1.051 206 V CA 1.105 63.496 62.300 0.151 0.000 1.048 206 V CB -0.459 31.456 31.823 0.154 0.000 0.666 206 V HN 0.405 nan 8.190 nan 0.000 0.456 207 W N 1.212 122.550 121.300 0.063 0.000 2.355 207 W HA -0.201 4.456 4.660 -0.005 0.000 0.309 207 W C 2.413 178.989 176.519 0.096 0.000 1.206 207 W CA 2.015 59.404 57.345 0.074 0.000 1.284 207 W CB -0.419 29.077 29.460 0.061 0.000 1.145 207 W HN 0.344 nan 8.180 nan 0.000 0.502 208 S N 0.399 116.261 115.700 0.270 0.000 2.382 208 S HA -0.203 4.263 4.470 -0.007 0.000 0.228 208 S C 1.898 176.519 174.600 0.035 0.000 1.027 208 S CA 1.598 59.924 58.200 0.210 0.000 0.991 208 S CB -0.942 62.371 63.200 0.188 0.000 0.823 208 S HN 0.321 nan 8.310 nan 0.000 0.469 209 C N 1.506 120.794 119.300 -0.020 0.000 2.425 209 C HA -0.005 4.451 4.460 -0.007 0.000 0.277 209 C C 2.924 177.835 174.990 -0.132 0.000 1.280 209 C CA 0.619 59.587 59.018 -0.083 0.000 1.744 209 C CB -1.702 25.993 27.740 -0.075 0.000 1.989 209 C HN 0.738 nan 8.230 nan 0.000 0.491 210 G N -0.972 107.718 108.800 -0.184 0.000 2.408 210 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.217 210 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.217 210 G C 1.566 176.281 174.900 -0.308 0.000 1.150 210 G CA 1.314 46.254 45.100 -0.268 0.000 0.776 210 G HN 0.570 nan 8.290 nan 0.000 0.542 211 C N 0.289 119.407 119.300 -0.304 0.000 2.425 211 C HA 0.064 4.520 4.460 -0.007 0.000 0.277 211 C C 2.806 177.750 174.990 -0.078 0.000 1.280 211 C CA 0.366 59.255 59.018 -0.215 0.000 1.744 211 C CB -0.898 26.822 27.740 -0.033 0.000 1.989 211 C HN 0.471 nan 8.230 nan 0.000 0.491 212 I N 0.147 120.710 120.570 -0.013 0.000 2.286 212 I HA -0.160 4.006 4.170 -0.007 0.000 0.245 212 I C 2.418 178.427 176.117 -0.181 0.000 1.104 212 I CA 1.028 62.306 61.300 -0.038 0.000 1.397 212 I CB -0.403 37.541 38.000 -0.094 0.000 1.072 212 I HN 0.250 nan 8.210 nan 0.000 0.417 213 L N 1.134 122.201 121.223 -0.261 0.000 2.056 213 L HA -0.096 4.240 4.340 -0.007 0.000 0.207 213 L C 2.541 179.041 176.870 -0.617 0.000 1.078 213 L CA 2.030 56.596 54.840 -0.456 0.000 0.749 213 L CB -0.819 40.987 42.059 -0.423 0.000 0.901 213 L HN 0.179 nan 8.230 nan 0.000 0.433 214 A N -0.727 121.849 122.820 -0.407 0.000 1.908 214 A HA -0.296 4.020 4.320 -0.007 0.000 0.218 214 A C 2.341 179.736 177.584 -0.314 0.000 1.181 214 A CA 1.952 53.779 52.037 -0.350 0.000 0.627 214 A CB -0.776 18.022 19.000 -0.337 0.000 0.818 214 A HN 0.620 nan 8.150 nan 0.000 0.445 215 E N -0.361 119.697 120.200 -0.238 0.000 2.110 215 E HA -0.138 4.208 4.350 -0.007 0.000 0.193 215 E C 1.899 178.421 176.600 -0.130 0.000 0.988 215 E CA 0.935 57.254 56.400 -0.136 0.000 0.804 215 E CB -0.200 29.489 29.700 -0.019 0.000 0.745 215 E HN 0.637 nan 8.360 nan 0.000 0.458 216 L N -0.088 121.011 121.223 -0.208 0.000 2.083 216 L HA -0.169 4.167 4.340 -0.007 0.000 0.209 216 L C 2.167 178.984 176.870 -0.087 0.000 1.083 216 L CA 0.815 55.559 54.840 -0.159 0.000 0.752 216 L CB -0.311 41.610 42.059 -0.229 0.000 0.899 216 L HN 0.188 nan 8.230 nan 0.000 0.433 217 F N -0.714 119.104 119.950 -0.221 0.000 2.128 217 F HA -0.135 4.388 4.527 -0.006 0.000 0.295 217 F C 2.184 177.797 175.800 -0.312 0.000 1.100 217 F CA 0.883 58.680 58.000 -0.338 0.000 1.260 217 F CB -0.802 37.788 39.000 -0.683 0.000 1.009 217 F HN -0.049 nan 8.300 nan 0.000 0.476 218 L N 0.140 121.292 121.223 -0.118 0.000 2.395 218 L HA 0.086 4.422 4.340 -0.007 0.000 0.218 218 L C 1.030 177.910 176.870 0.017 0.000 1.130 218 L CA 1.015 55.846 54.840 -0.015 0.000 0.826 218 L CB -0.224 41.845 42.059 0.017 0.000 0.941 218 L HN 0.181 nan 8.230 nan 0.000 0.451 219 R N -0.258 120.241 120.500 -0.003 0.000 3.936 219 R HA -0.195 4.141 4.340 -0.007 0.000 0.366 219 R C -0.410 175.896 176.300 0.009 0.000 1.158 219 R CA 0.983 57.090 56.100 0.011 0.000 0.969 219 R CB -2.097 28.219 30.300 0.028 0.000 1.504 219 R HN 0.651 nan 8.270 nan 0.000 0.538 220 R N -2.482 118.016 120.500 -0.003 0.000 2.709 220 R HA 0.443 4.779 4.340 -0.007 0.000 0.270 220 R C -3.350 172.922 176.300 -0.046 0.000 1.038 220 R CA -2.038 54.062 56.100 0.001 0.000 0.872 220 R CB 0.960 31.255 30.300 -0.009 0.000 1.259 220 R HN -0.286 nan 8.270 nan 0.000 0.473 221 P HA 0.032 nan 4.420 nan 0.000 0.266 221 P C 0.044 177.155 177.300 -0.314 0.000 1.195 221 P CA -0.142 62.853 63.100 -0.175 0.000 0.768 221 P CB 0.578 32.139 31.700 -0.232 0.000 0.838 222 I N 1.568 121.875 120.570 -0.439 0.000 2.703 222 I HA 0.037 4.203 4.170 -0.007 0.000 0.259 222 I C -0.079 175.645 176.117 -0.655 0.000 1.151 222 I CA 0.773 61.711 61.300 -0.604 0.000 1.470 222 I CB 0.278 37.737 38.000 -0.901 0.000 1.112 222 I HN 0.121 nan 8.210 nan 0.000 0.437 223 F N 2.731 122.470 119.950 -0.351 0.000 2.531 223 F HA 0.392 4.915 4.527 -0.006 0.000 0.333 223 F C -2.193 173.203 175.800 -0.674 0.000 1.292 223 F CA -3.015 54.755 58.000 -0.383 0.000 1.184 223 F CB 0.095 38.969 39.000 -0.210 0.000 1.426 223 F HN -0.042 nan 8.300 nan 0.000 0.559 224 P HA 0.107 nan 4.420 nan 0.000 0.225 224 P C 0.707 177.526 177.300 -0.802 0.000 1.768 224 P CA 0.230 62.365 63.100 -1.608 0.000 0.943 224 P CB 0.115 30.993 31.700 -1.370 0.000 1.936 225 G N 1.470 110.011 108.800 -0.431 0.000 2.414 225 G HA2 -0.072 3.884 3.960 -0.007 0.000 0.236 225 G HA3 -0.072 3.884 3.960 -0.007 0.000 0.236 225 G C 0.999 176.101 174.900 0.337 0.000 1.293 225 G CA -0.467 44.542 45.100 -0.152 0.000 0.869 225 G HN 0.274 nan 8.290 nan 0.000 0.556 226 R N 0.548 121.355 120.500 0.513 0.000 2.161 226 R HA 0.128 4.464 4.340 -0.007 0.000 0.213 226 R C 0.011 176.468 176.300 0.260 0.000 1.055 226 R CA 1.190 57.524 56.100 0.390 0.000 0.996 226 R CB 0.127 30.607 30.300 0.300 0.000 0.901 226 R HN 0.829 nan 8.270 nan 0.000 0.456 227 D N -4.679 115.874 120.400 0.255 0.000 2.759 227 D HA 0.054 4.690 4.640 -0.007 0.000 0.321 227 D C 0.732 177.117 176.300 0.143 0.000 1.267 227 D CA -0.416 53.680 54.000 0.161 0.000 0.933 227 D CB -0.192 40.681 40.800 0.122 0.000 1.431 227 D HN -0.127 nan 8.370 nan 0.000 0.504 228 Y N -0.445 119.905 120.300 0.084 0.000 2.181 228 Y HA -0.042 4.504 4.550 -0.007 0.000 0.288 228 Y C 2.373 178.319 175.900 0.076 0.000 1.146 228 Y CA 2.287 60.416 58.100 0.047 0.000 1.164 228 Y CB -1.052 37.402 38.460 -0.009 0.000 0.982 228 Y HN 0.397 nan 8.280 nan 0.000 0.515 229 R N -1.447 119.124 120.500 0.119 0.000 2.070 229 R HA -0.128 4.208 4.340 -0.007 0.000 0.233 229 R C 2.234 178.678 176.300 0.241 0.000 1.137 229 R CA 1.511 57.737 56.100 0.210 0.000 0.945 229 R CB -0.835 29.606 30.300 0.235 0.000 0.845 229 R HN 0.736 nan 8.270 nan 0.000 0.430 230 H N 1.080 120.208 119.070 0.097 0.000 2.319 230 H HA -0.169 4.383 4.556 -0.006 0.000 0.299 230 H C 2.085 177.441 175.328 0.046 0.000 1.092 230 H CA 2.048 58.142 56.048 0.076 0.000 1.302 230 H CB -0.187 29.618 29.762 0.071 0.000 1.373 230 H HN 0.089 nan 8.280 nan 0.000 0.497 231 Q N 0.255 120.070 119.800 0.025 0.000 2.077 231 Q HA -0.104 4.232 4.340 -0.007 0.000 0.206 231 Q C 2.561 178.454 176.000 -0.177 0.000 0.989 231 Q CA 2.053 57.792 55.803 -0.108 0.000 0.853 231 Q CB -0.518 28.208 28.738 -0.020 0.000 0.907 231 Q HN 0.601 nan 8.270 nan 0.000 0.418 232 L N -0.449 120.724 121.223 -0.084 0.000 2.131 232 L HA -0.168 4.168 4.340 -0.007 0.000 0.210 232 L C 2.239 179.060 176.870 -0.082 0.000 1.092 232 L CA 0.476 55.222 54.840 -0.156 0.000 0.759 232 L CB -0.476 41.670 42.059 0.145 0.000 0.903 232 L HN 0.296 nan 8.230 nan 0.000 0.435 233 L N -0.088 121.191 121.223 0.094 0.000 1.994 233 L HA -0.219 4.117 4.340 -0.007 0.000 0.208 233 L C 2.371 179.243 176.870 0.003 0.000 1.071 233 L CA 1.780 56.726 54.840 0.177 0.000 0.745 233 L CB -0.408 41.801 42.059 0.249 0.000 0.892 233 L HN 0.090 nan 8.230 nan 0.000 0.431 234 L N -1.227 119.929 121.223 -0.111 0.000 2.127 234 L HA -0.254 4.082 4.340 -0.007 0.000 0.211 234 L C 2.419 179.158 176.870 -0.218 0.000 1.089 234 L CA 1.283 56.041 54.840 -0.136 0.000 0.757 234 L CB -0.458 41.502 42.059 -0.166 0.000 0.899 234 L HN 0.313 nan 8.230 nan 0.000 0.434 235 I N -1.076 119.162 120.570 -0.553 0.000 2.133 235 I HA -0.281 3.885 4.170 -0.007 0.000 0.238 235 I C 2.268 178.098 176.117 -0.479 0.000 1.074 235 I CA 1.368 62.109 61.300 -0.932 0.000 1.342 235 I CB -0.310 37.053 38.000 -1.061 0.000 1.053 235 I HN 0.055 nan 8.210 nan 0.000 0.404 236 F N 1.174 121.062 119.950 -0.103 0.000 2.269 236 F HA -0.088 4.435 4.527 -0.007 0.000 0.301 236 F C 2.503 178.267 175.800 -0.059 0.000 1.082 236 F CA 1.054 59.047 58.000 -0.012 0.000 1.360 236 F CB -1.642 37.399 39.000 0.069 0.000 1.041 236 F HN 0.034 nan 8.300 nan 0.000 0.512 237 G N 0.475 109.195 108.800 -0.134 0.000 2.469 237 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.219 237 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.219 237 G C 1.652 176.458 174.900 -0.157 0.000 1.150 237 G CA 1.187 45.998 45.100 -0.482 0.000 0.763 237 G HN 0.224 nan 8.290 nan 0.000 0.561 238 I N 1.185 121.771 120.570 0.027 0.000 2.556 238 I HA 0.103 4.269 4.170 -0.007 0.000 0.251 238 I C 2.737 178.943 176.117 0.148 0.000 1.105 238 I CA 0.396 61.767 61.300 0.118 0.000 1.436 238 I CB -0.984 37.194 38.000 0.297 0.000 1.139 238 I HN 0.379 nan 8.210 nan 0.000 0.438 239 I N -0.963 119.722 120.570 0.191 0.000 3.226 239 I HA 0.456 4.622 4.170 -0.007 0.000 0.277 239 I C 0.841 177.085 176.117 0.212 0.000 1.243 239 I CA 0.350 61.779 61.300 0.216 0.000 1.459 239 I CB -0.311 37.860 38.000 0.284 0.000 1.093 239 I HN 0.214 nan 8.210 nan 0.000 0.453 240 G N 1.189 110.129 108.800 0.233 0.000 2.784 240 G HA2 -0.122 3.834 3.960 -0.007 0.000 0.686 240 G HA3 -0.122 3.834 3.960 -0.007 0.000 0.686 240 G C -0.438 174.596 174.900 0.223 0.000 1.156 240 G CA -0.477 44.756 45.100 0.221 0.000 0.757 240 G HN 0.172 nan 8.290 nan 0.000 0.642 241 T N 4.815 119.434 114.554 0.108 0.000 2.832 241 T HA 0.538 4.884 4.350 -0.007 0.000 0.296 241 T C -1.777 172.683 174.700 -0.399 0.000 0.968 241 T CA -0.388 61.555 62.100 -0.262 0.000 1.107 241 T CB 1.470 70.177 68.868 -0.268 0.000 0.916 241 T HN 0.548 nan 8.240 nan 0.000 0.517 242 P HA 0.143 nan 4.420 nan 0.000 0.271 242 P C -0.339 176.652 177.300 -0.515 0.000 1.233 242 P CA -0.080 62.622 63.100 -0.662 0.000 0.764 242 P CB 0.656 31.843 31.700 -0.855 0.000 0.825 243 H N 0.994 119.962 119.070 -0.170 0.000 2.343 243 H HA 0.109 4.661 4.556 -0.007 0.000 0.322 243 H C 0.879 176.154 175.328 -0.087 0.000 1.194 243 H CA 0.057 56.024 56.048 -0.135 0.000 1.780 243 H CB -1.486 28.217 29.762 -0.098 0.000 1.521 243 H HN 0.385 nan 8.280 nan 0.000 0.638 244 S N 1.150 117.109 115.700 0.432 0.000 2.537 244 S HA -0.138 4.328 4.470 -0.007 0.000 0.280 244 S C 0.603 175.245 174.600 0.070 0.000 1.335 244 S CA 0.193 58.529 58.200 0.226 0.000 1.025 244 S CB 0.263 63.628 63.200 0.274 0.000 0.836 244 S HN 0.456 nan 8.310 nan 0.000 0.523 245 D N 1.664 122.095 120.400 0.052 0.000 2.104 245 D HA -0.171 4.465 4.640 -0.007 0.000 0.194 245 D C 1.863 178.187 176.300 0.040 0.000 0.994 245 D CA 1.371 55.391 54.000 0.033 0.000 0.830 245 D CB -0.727 40.089 40.800 0.028 0.000 0.959 245 D HN 0.731 nan 8.370 nan 0.000 0.452 246 N N 1.130 119.859 118.700 0.049 0.000 2.133 246 N HA -0.180 4.556 4.740 -0.007 0.000 0.193 246 N C 0.873 176.419 175.510 0.061 0.000 1.012 246 N CA 1.340 54.422 53.050 0.053 0.000 0.871 246 N CB 0.026 38.549 38.487 0.060 0.000 1.011 246 N HN 0.243 nan 8.380 nan 0.000 0.435 247 D N 0.407 120.835 120.400 0.046 0.000 2.123 247 D HA -0.075 4.561 4.640 -0.007 0.000 0.200 247 D C 1.934 178.335 176.300 0.168 0.000 0.976 247 D CA 0.564 54.606 54.000 0.070 0.000 0.831 247 D CB -0.276 40.465 40.800 -0.099 0.000 0.974 247 D HN 0.381 nan 8.370 nan 0.000 0.469 248 L N 0.226 121.506 121.223 0.095 0.000 2.554 248 L HA 0.058 4.395 4.340 -0.007 0.000 0.226 248 L C 2.808 179.741 176.870 0.104 0.000 1.137 248 L CA 0.280 55.196 54.840 0.126 0.000 0.863 248 L CB -0.487 41.596 42.059 0.040 0.000 0.985 248 L HN -0.029 nan 8.230 nan 0.000 0.451 249 R N 0.524 121.070 120.500 0.077 0.000 2.285 249 R HA -0.144 4.192 4.340 -0.007 0.000 0.213 249 R C 2.024 178.348 176.300 0.040 0.000 1.068 249 R CA 1.464 57.594 56.100 0.050 0.000 1.004 249 R CB -2.091 28.232 30.300 0.039 0.000 0.873 249 R HN 0.762 nan 8.270 nan 0.000 0.467 250 C N -1.357 117.972 119.300 0.049 0.000 2.626 250 C HA 0.491 4.947 4.460 -0.007 0.000 0.266 250 C C 0.548 175.525 174.990 -0.022 0.000 1.317 250 C CA -1.296 57.718 59.018 -0.007 0.000 1.716 250 C CB -0.828 26.877 27.740 -0.059 0.000 1.819 250 C HN 0.379 nan 8.230 nan 0.000 0.578 251 I N 2.500 123.090 120.570 0.034 0.000 2.304 251 I HA 0.368 4.534 4.170 -0.007 0.000 0.291 251 I C 1.492 177.622 176.117 0.022 0.000 1.018 251 I CA 0.283 61.606 61.300 0.038 0.000 1.260 251 I CB 0.285 38.356 38.000 0.117 0.000 1.390 251 I HN 0.532 nan 8.210 nan 0.000 0.475 252 E N 4.337 124.536 120.200 -0.001 0.000 2.007 252 E HA -0.170 4.176 4.350 -0.007 0.000 0.194 252 E C 1.329 177.931 176.600 0.003 0.000 0.999 252 E CA 1.377 57.774 56.400 -0.005 0.000 0.811 252 E CB -0.304 29.383 29.700 -0.021 0.000 0.762 252 E HN 0.541 nan 8.360 nan 0.000 0.450 253 S N 1.561 117.263 115.700 0.003 0.000 2.519 253 S HA 0.180 4.646 4.470 -0.007 0.000 0.310 253 S C -1.747 172.866 174.600 0.020 0.000 1.201 253 S CA -0.750 57.454 58.200 0.007 0.000 1.179 253 S CB 0.546 63.747 63.200 0.001 0.000 1.104 253 S HN 0.107 nan 8.310 nan 0.000 0.527 254 P HA -0.190 nan 4.420 nan 0.000 0.218 254 P C 1.805 179.124 177.300 0.031 0.000 1.147 254 P CA 1.838 64.952 63.100 0.022 0.000 0.827 254 P CB 0.045 31.754 31.700 0.014 0.000 0.778 255 R N -0.188 120.331 120.500 0.032 0.000 2.073 255 R HA 0.102 4.438 4.340 -0.007 0.000 0.229 255 R C 2.311 178.659 176.300 0.079 0.000 1.120 255 R CA 1.739 57.868 56.100 0.048 0.000 0.967 255 R CB -1.990 28.331 30.300 0.034 0.000 0.862 255 R HN 0.269 nan 8.270 nan 0.000 0.436 256 A N 1.071 123.929 122.820 0.062 0.000 1.940 256 A HA -0.154 4.162 4.320 -0.007 0.000 0.219 256 A C 2.401 180.059 177.584 0.124 0.000 1.176 256 A CA 1.518 53.607 52.037 0.086 0.000 0.631 256 A CB -0.405 18.627 19.000 0.053 0.000 0.814 256 A HN 0.557 nan 8.150 nan 0.000 0.446 257 R N -0.740 119.809 120.500 0.081 0.000 2.092 257 R HA -0.092 4.244 4.340 -0.007 0.000 0.231 257 R C 2.003 178.329 176.300 0.043 0.000 1.119 257 R CA 1.233 57.368 56.100 0.059 0.000 0.970 257 R CB -0.182 30.140 30.300 0.038 0.000 0.864 257 R HN 0.495 nan 8.270 nan 0.000 0.440 258 E N 0.113 120.347 120.200 0.056 0.000 2.051 258 E HA -0.218 4.128 4.350 -0.007 0.000 0.192 258 E C 1.710 178.334 176.600 0.040 0.000 0.991 258 E CA 1.146 57.567 56.400 0.035 0.000 0.799 258 E CB -0.592 29.133 29.700 0.042 0.000 0.748 258 E HN 0.339 nan 8.360 nan 0.000 0.449 259 Y N 1.383 121.675 120.300 -0.013 0.000 2.069 259 Y HA -0.254 4.292 4.550 -0.007 0.000 0.278 259 Y C 2.319 178.200 175.900 -0.032 0.000 1.175 259 Y CA 1.785 59.880 58.100 -0.008 0.000 1.134 259 Y CB -0.412 38.057 38.460 0.016 0.000 0.965 259 Y HN -0.038 nan 8.280 nan 0.000 0.498 260 I N 0.058 120.675 120.570 0.078 0.000 2.208 260 I HA -0.362 3.804 4.170 -0.007 0.000 0.245 260 I C 2.249 178.236 176.117 -0.217 0.000 1.097 260 I CA 1.760 63.003 61.300 -0.096 0.000 1.363 260 I CB -0.392 37.533 38.000 -0.125 0.000 1.051 260 I HN 0.191 nan 8.210 nan 0.000 0.413 261 K N 0.389 120.697 120.400 -0.153 0.000 2.283 261 K HA -0.103 4.213 4.320 -0.007 0.000 0.202 261 K C 1.971 178.467 176.600 -0.174 0.000 1.048 261 K CA 1.508 57.703 56.287 -0.153 0.000 0.948 261 K CB -0.169 32.273 32.500 -0.096 0.000 0.742 261 K HN 0.372 nan 8.250 nan 0.000 0.458 262 S N 0.386 115.959 115.700 -0.212 0.000 2.607 262 S HA 0.055 4.521 4.470 -0.007 0.000 0.224 262 S C 0.642 175.090 174.600 -0.253 0.000 0.969 262 S CA -0.108 57.955 58.200 -0.228 0.000 0.927 262 S CB -0.286 62.751 63.200 -0.273 0.000 0.772 262 S HN 0.068 nan 8.310 nan 0.000 0.533 263 L N 1.301 122.368 121.223 -0.259 0.000 2.416 263 L HA 0.527 4.863 4.340 -0.007 0.000 0.262 263 L C -2.239 174.482 176.870 -0.249 0.000 1.093 263 L CA -2.718 51.987 54.840 -0.226 0.000 0.801 263 L CB 0.641 42.575 42.059 -0.209 0.000 1.191 263 L HN 0.021 nan 8.230 nan 0.000 0.459 264 P HA 0.084 nan 4.420 nan 0.000 0.272 264 P C -0.610 176.392 177.300 -0.497 0.000 1.223 264 P CA -0.442 62.376 63.100 -0.470 0.000 0.784 264 P CB 0.471 31.708 31.700 -0.772 0.000 0.923 265 M N 3.344 122.723 119.600 -0.368 0.000 3.213 265 M HA 0.232 4.708 4.480 -0.007 0.000 0.275 265 M C -1.415 174.792 176.300 -0.155 0.000 1.424 265 M CA -0.598 54.573 55.300 -0.214 0.000 1.561 265 M CB -1.501 31.024 32.600 -0.124 0.000 1.109 265 M HN 0.122 nan 8.290 nan 0.000 0.552 266 Y N 4.173 124.472 120.300 -0.001 0.000 2.397 266 Y HA 0.456 5.002 4.550 -0.006 0.000 0.335 266 Y C -1.964 173.967 175.900 0.051 0.000 1.213 266 Y CA -1.673 56.447 58.100 0.035 0.000 1.391 266 Y CB -0.093 38.409 38.460 0.070 0.000 1.293 266 Y HN 0.469 nan 8.280 nan 0.000 0.557 267 P HA 0.336 nan 4.420 nan 0.000 0.290 267 P C -1.322 176.066 177.300 0.146 0.000 1.283 267 P CA -0.686 62.506 63.100 0.154 0.000 0.869 267 P CB 1.488 33.252 31.700 0.107 0.000 1.100 268 A N 2.482 125.379 122.820 0.129 0.000 2.537 268 A HA 0.384 4.700 4.320 -0.007 0.000 0.260 268 A C 0.981 178.609 177.584 0.074 0.000 1.082 268 A CA 0.041 52.146 52.037 0.113 0.000 0.765 268 A CB -0.969 18.098 19.000 0.112 0.000 1.019 268 A HN 0.695 nan 8.150 nan 0.000 0.507 269 A N 4.751 127.603 122.820 0.053 0.000 2.536 269 A HA 0.445 4.761 4.320 -0.007 0.000 0.234 269 A C -1.786 175.792 177.584 -0.011 0.000 1.076 269 A CA -0.467 51.572 52.037 0.003 0.000 0.769 269 A CB -0.287 18.692 19.000 -0.036 0.000 1.020 269 A HN 0.727 nan 8.150 nan 0.000 0.508 270 P HA 0.287 nan 4.420 nan 0.000 0.258 270 P C 0.429 177.667 177.300 -0.105 0.000 1.647 270 P CA -0.266 62.806 63.100 -0.047 0.000 1.099 270 P CB 0.485 32.160 31.700 -0.042 0.000 1.604 271 L N 2.038 123.209 121.223 -0.086 0.000 2.131 271 L HA -0.182 4.154 4.340 -0.007 0.000 0.210 271 L C 2.540 179.349 176.870 -0.101 0.000 1.092 271 L CA 1.324 56.082 54.840 -0.136 0.000 0.759 271 L CB -0.757 41.329 42.059 0.044 0.000 0.903 271 L HN 0.291 nan 8.230 nan 0.000 0.435 272 E N 1.200 121.373 120.200 -0.045 0.000 2.153 272 E HA -0.247 4.099 4.350 -0.007 0.000 0.194 272 E C 1.718 178.283 176.600 -0.058 0.000 0.988 272 E CA 1.331 57.713 56.400 -0.030 0.000 0.811 272 E CB -0.301 29.389 29.700 -0.018 0.000 0.746 272 E HN 0.476 nan 8.360 nan 0.000 0.466 273 K N -0.092 120.253 120.400 -0.090 0.000 2.305 273 K HA 0.153 4.469 4.320 -0.007 0.000 0.199 273 K C 2.207 178.709 176.600 -0.163 0.000 1.047 273 K CA 0.765 56.993 56.287 -0.097 0.000 0.976 273 K CB -0.048 32.404 32.500 -0.081 0.000 0.765 273 K HN 0.115 nan 8.250 nan 0.000 0.474 274 M N -0.023 119.398 119.600 -0.299 0.000 2.236 274 M HA 0.003 4.479 4.480 -0.007 0.000 0.266 274 M C -0.369 175.598 176.300 -0.556 0.000 1.070 274 M CA 1.505 56.488 55.300 -0.528 0.000 1.137 274 M CB 0.548 32.629 32.600 -0.865 0.000 1.378 274 M HN -0.110 nan 8.290 nan 0.000 0.426 275 F N 0.876 120.777 119.950 -0.081 0.000 2.471 275 F HA 0.401 4.923 4.527 -0.008 0.000 0.318 275 F C -1.825 173.904 175.800 -0.118 0.000 1.308 275 F CA -2.947 54.986 58.000 -0.113 0.000 1.162 275 F CB -0.378 38.513 39.000 -0.182 0.000 1.383 275 F HN 0.062 nan 8.300 nan 0.000 0.552 276 P HA -0.185 nan 4.420 nan 0.000 0.218 276 P C 1.396 178.696 177.300 0.001 0.000 1.148 276 P CA 1.230 64.332 63.100 0.003 0.000 0.822 276 P CB 0.444 32.139 31.700 -0.008 0.000 0.784 277 R N -0.159 120.348 120.500 0.011 0.000 2.310 277 R HA 0.185 4.521 4.340 -0.007 0.000 0.202 277 R C 0.279 176.549 176.300 -0.050 0.000 0.933 277 R CA -0.248 55.848 56.100 -0.007 0.000 1.054 277 R CB -0.631 29.674 30.300 0.010 0.000 0.985 277 R HN 0.178 nan 8.270 nan 0.000 0.489 278 V N 2.124 121.977 119.914 -0.102 0.000 2.481 278 V HA 0.129 4.245 4.120 -0.007 0.000 0.286 278 V C 0.654 176.603 176.094 -0.241 0.000 1.042 278 V CA -1.264 60.870 62.300 -0.277 0.000 0.928 278 V CB 1.695 33.148 31.823 -0.617 0.000 0.986 278 V HN 0.171 nan 8.190 nan 0.000 0.462 279 N N 5.737 124.312 118.700 -0.209 0.000 2.301 279 N HA -0.024 4.713 4.740 -0.007 0.000 0.267 279 N C -1.689 173.732 175.510 -0.148 0.000 1.304 279 N CA -0.757 52.243 53.050 -0.083 0.000 0.851 279 N CB 1.458 40.008 38.487 0.105 0.000 1.070 279 N HN 0.319 nan 8.380 nan 0.000 0.483 280 P HA -0.140 nan 4.420 nan 0.000 0.215 280 P C 0.861 178.152 177.300 -0.015 0.000 1.153 280 P CA 1.786 64.862 63.100 -0.040 0.000 0.853 280 P CB 0.252 31.953 31.700 0.002 0.000 0.788 281 K N -0.925 119.513 120.400 0.063 0.000 2.097 281 K HA -0.063 4.253 4.320 -0.007 0.000 0.206 281 K C 2.341 178.933 176.600 -0.014 0.000 1.049 281 K CA 1.526 57.927 56.287 0.190 0.000 0.933 281 K CB -1.033 31.678 32.500 0.352 0.000 0.717 281 K HN 0.176 nan 8.250 nan 0.000 0.442 282 G N 1.727 110.267 108.800 -0.434 0.000 2.418 282 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.217 282 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.217 282 G C 1.516 176.208 174.900 -0.347 0.000 1.158 282 G CA 0.638 45.152 45.100 -0.977 0.000 0.771 282 G HN 0.130 nan 8.290 nan 0.000 0.545 283 I N 0.845 121.254 120.570 -0.268 0.000 2.179 283 I HA -0.166 4.000 4.170 -0.007 0.000 0.242 283 I C 2.461 178.562 176.117 -0.027 0.000 1.088 283 I CA 1.692 62.931 61.300 -0.103 0.000 1.357 283 I CB -0.327 37.634 38.000 -0.065 0.000 1.051 283 I HN 0.181 nan 8.210 nan 0.000 0.409 284 D N 1.131 121.533 120.400 0.003 0.000 2.104 284 D HA -0.240 4.396 4.640 -0.007 0.000 0.194 284 D C 2.075 178.386 176.300 0.017 0.000 0.994 284 D CA 1.267 55.317 54.000 0.083 0.000 0.830 284 D CB -0.041 40.889 40.800 0.217 0.000 0.959 284 D HN 0.147 nan 8.370 nan 0.000 0.452 285 L N 0.133 121.225 121.223 -0.220 0.000 2.012 285 L HA -0.098 4.238 4.340 -0.007 0.000 0.210 285 L C 2.130 178.893 176.870 -0.180 0.000 1.073 285 L CA 1.540 56.092 54.840 -0.480 0.000 0.748 285 L CB -1.090 40.546 42.059 -0.705 0.000 0.891 285 L HN 0.253 nan 8.230 nan 0.000 0.431 286 L N -0.366 120.790 121.223 -0.111 0.000 2.079 286 L HA -0.252 4.084 4.340 -0.007 0.000 0.210 286 L C 2.437 179.292 176.870 -0.025 0.000 1.081 286 L CA 1.889 56.696 54.840 -0.055 0.000 0.752 286 L CB -0.689 41.390 42.059 0.034 0.000 0.896 286 L HN 0.504 nan 8.230 nan 0.000 0.433 287 Q N -1.357 118.451 119.800 0.014 0.000 2.378 287 Q HA -0.037 4.299 4.340 -0.007 0.000 0.205 287 Q C 2.050 178.086 176.000 0.061 0.000 0.954 287 Q CA 0.593 56.426 55.803 0.051 0.000 0.901 287 Q CB 0.047 28.828 28.738 0.071 0.000 0.981 287 Q HN 0.493 nan 8.270 nan 0.000 0.483 288 R N -0.373 120.153 120.500 0.043 0.000 2.240 288 R HA 0.109 4.445 4.340 -0.007 0.000 0.203 288 R C 1.781 178.116 176.300 0.058 0.000 1.011 288 R CA 0.674 56.813 56.100 0.066 0.000 1.007 288 R CB 0.159 30.505 30.300 0.077 0.000 0.911 288 R HN 0.318 nan 8.270 nan 0.000 0.468 289 M N 0.080 119.688 119.600 0.014 0.000 2.447 289 M HA 0.053 4.529 4.480 -0.007 0.000 0.266 289 M C 0.824 177.122 176.300 -0.003 0.000 1.120 289 M CA 0.917 56.217 55.300 -0.001 0.000 1.166 289 M CB 0.292 32.848 32.600 -0.074 0.000 1.349 289 M HN -0.025 nan 8.290 nan 0.000 0.463 290 L N 1.946 123.130 121.223 -0.064 0.000 2.648 290 L HA 0.245 4.581 4.340 -0.007 0.000 0.238 290 L C -0.777 176.242 176.870 0.249 0.000 1.316 290 L CA -0.585 54.176 54.840 -0.132 0.000 1.241 290 L CB -0.489 41.431 42.059 -0.233 0.000 1.499 290 L HN -0.047 nan 8.230 nan 0.000 0.411 291 V N 0.197 120.323 119.914 0.354 0.000 2.435 291 V HA 0.132 4.248 4.120 -0.007 0.000 0.290 291 V C 0.877 177.231 176.094 0.432 0.000 1.030 291 V CA -0.515 61.992 62.300 0.346 0.000 0.881 291 V CB 1.889 33.845 31.823 0.221 0.000 0.983 291 V HN 0.361 nan 8.190 nan 0.000 0.445 292 F N 2.494 122.595 119.950 0.252 0.000 2.065 292 F HA -0.133 4.389 4.527 -0.007 0.000 0.298 292 F C 1.404 177.257 175.800 0.088 0.000 1.112 292 F CA 1.736 59.829 58.000 0.156 0.000 1.212 292 F CB 0.049 39.148 39.000 0.165 0.000 0.975 292 F HN 0.625 nan 8.300 nan 0.000 0.476 293 D N 1.881 122.294 120.400 0.023 0.000 2.346 293 D HA 0.037 4.673 4.640 -0.007 0.000 0.260 293 D C -1.562 174.700 176.300 -0.062 0.000 1.252 293 D CA -2.103 51.833 54.000 -0.107 0.000 0.895 293 D CB 0.987 41.809 40.800 0.037 0.000 1.097 293 D HN 0.080 nan 8.370 nan 0.000 0.489 294 P HA -0.228 nan 4.420 nan 0.000 0.216 294 P C 0.996 178.297 177.300 0.002 0.000 1.154 294 P CA 1.342 64.413 63.100 -0.049 0.000 0.865 294 P CB 0.129 31.774 31.700 -0.091 0.000 0.789 295 A N -0.084 122.731 122.820 -0.008 0.000 2.067 295 A HA -0.129 4.187 4.320 -0.007 0.000 0.219 295 A C 2.073 179.680 177.584 0.038 0.000 1.158 295 A CA 1.336 53.382 52.037 0.014 0.000 0.661 295 A CB -0.902 18.103 19.000 0.008 0.000 0.801 295 A HN 0.219 nan 8.150 nan 0.000 0.452 296 K N -0.741 119.690 120.400 0.051 0.000 2.404 296 K HA 0.117 4.433 4.320 -0.007 0.000 0.194 296 K C 0.462 177.115 176.600 0.089 0.000 1.023 296 K CA -0.203 56.127 56.287 0.073 0.000 1.094 296 K CB 0.251 32.803 32.500 0.087 0.000 0.841 296 K HN 0.296 nan 8.250 nan 0.000 0.523 297 R N 1.571 122.126 120.500 0.092 0.000 2.438 297 R HA 0.189 4.525 4.340 -0.007 0.000 0.287 297 R C 0.123 176.479 176.300 0.094 0.000 1.077 297 R CA -0.234 55.932 56.100 0.110 0.000 1.034 297 R CB 0.582 30.963 30.300 0.135 0.000 0.993 297 R HN 0.110 nan 8.270 nan 0.000 0.459 298 I N 2.495 123.119 120.570 0.091 0.000 2.872 298 I HA -0.096 4.070 4.170 -0.007 0.000 0.291 298 I C 0.679 176.848 176.117 0.087 0.000 1.216 298 I CA 0.591 61.942 61.300 0.085 0.000 1.424 298 I CB 0.765 38.813 38.000 0.080 0.000 1.351 298 I HN 0.737 nan 8.210 nan 0.000 0.592 299 T N 3.709 118.314 114.554 0.086 0.000 2.824 299 T HA 0.477 4.823 4.350 -0.007 0.000 0.277 299 T C 1.049 175.802 174.700 0.089 0.000 0.975 299 T CA -0.201 61.959 62.100 0.101 0.000 0.966 299 T CB 1.520 70.446 68.868 0.096 0.000 1.054 299 T HN 0.717 nan 8.240 nan 0.000 0.533 300 A N 0.719 123.598 122.820 0.099 0.000 1.865 300 A HA -0.085 4.231 4.320 -0.007 0.000 0.217 300 A C 2.335 179.936 177.584 0.028 0.000 1.191 300 A CA 2.071 54.124 52.037 0.026 0.000 0.623 300 A CB -1.084 17.885 19.000 -0.052 0.000 0.826 300 A HN 0.992 nan 8.150 nan 0.000 0.444 301 K N -0.138 120.293 120.400 0.052 0.000 2.044 301 K HA -0.240 4.076 4.320 -0.007 0.000 0.210 301 K C 1.907 178.538 176.600 0.051 0.000 1.049 301 K CA 1.959 58.282 56.287 0.060 0.000 0.927 301 K CB -0.228 32.317 32.500 0.076 0.000 0.713 301 K HN 0.675 nan 8.250 nan 0.000 0.443 302 E N -0.179 120.057 120.200 0.060 0.000 2.106 302 E HA -0.165 4.181 4.350 -0.007 0.000 0.192 302 E C 1.990 178.632 176.600 0.069 0.000 0.984 302 E CA 0.923 57.360 56.400 0.062 0.000 0.806 302 E CB -0.119 29.627 29.700 0.077 0.000 0.750 302 E HN 0.433 nan 8.360 nan 0.000 0.458 303 A N 1.321 124.181 122.820 0.067 0.000 1.933 303 A HA -0.142 4.174 4.320 -0.007 0.000 0.218 303 A C 2.182 179.816 177.584 0.083 0.000 1.175 303 A CA 0.993 53.077 52.037 0.078 0.000 0.628 303 A CB -0.574 18.449 19.000 0.037 0.000 0.814 303 A HN 0.132 nan 8.150 nan 0.000 0.444 304 L N -0.838 120.404 121.223 0.032 0.000 2.201 304 L HA -0.146 4.190 4.340 -0.007 0.000 0.212 304 L C 2.160 178.863 176.870 -0.279 0.000 1.105 304 L CA 1.284 56.139 54.840 0.025 0.000 0.775 304 L CB -0.406 41.701 42.059 0.080 0.000 0.913 304 L HN 0.447 nan 8.230 nan 0.000 0.440 305 E N -1.824 118.202 120.200 -0.291 0.000 2.478 305 E HA -0.048 4.298 4.350 -0.007 0.000 0.194 305 E C 0.660 177.218 176.600 -0.069 0.000 1.045 305 E CA -0.209 55.967 56.400 -0.374 0.000 0.868 305 E CB 0.101 29.718 29.700 -0.138 0.000 0.885 305 E HN 0.340 nan 8.360 nan 0.000 0.505 306 H N 1.249 120.296 119.070 -0.038 0.000 2.871 306 H HA -0.007 4.545 4.556 -0.006 0.000 0.355 306 H C -1.778 173.599 175.328 0.081 0.000 1.092 306 H CA -1.221 54.856 56.048 0.049 0.000 1.420 306 H CB 1.240 31.061 29.762 0.097 0.000 1.400 306 H HN -0.169 nan 8.280 nan 0.000 0.604 307 P HA -0.197 nan 4.420 nan 0.000 0.217 307 P C 1.154 178.601 177.300 0.245 0.000 1.148 307 P CA 1.227 64.316 63.100 -0.018 0.000 0.828 307 P CB -0.227 31.375 31.700 -0.162 0.000 0.783 308 Y N 0.307 120.877 120.300 0.450 0.000 2.315 308 Y HA -0.122 4.423 4.550 -0.009 0.000 0.288 308 Y C 1.448 177.490 175.900 0.237 0.000 1.154 308 Y CA 1.365 59.659 58.100 0.325 0.000 1.229 308 Y CB -0.737 37.907 38.460 0.307 0.000 0.980 308 Y HN -0.111 nan 8.280 nan 0.000 0.540 309 L N 0.723 122.051 121.223 0.174 0.000 2.818 309 L HA 0.085 4.421 4.340 -0.007 0.000 0.243 309 L C 1.957 178.869 176.870 0.069 0.000 1.185 309 L CA 0.126 55.013 54.840 0.079 0.000 0.988 309 L CB -0.291 41.909 42.059 0.236 0.000 1.292 309 L HN 0.219 nan 8.230 nan 0.000 0.519 310 Q N -0.759 119.070 119.800 0.048 0.000 2.234 310 Q HA -0.184 4.152 4.340 -0.007 0.000 0.206 310 Q C 1.538 177.487 176.000 -0.085 0.000 0.980 310 Q CA 1.926 57.750 55.803 0.035 0.000 0.869 310 Q CB -0.778 27.975 28.738 0.026 0.000 0.912 310 Q HN 0.286 nan 8.270 nan 0.000 0.436 311 T N 0.296 114.726 114.554 -0.208 0.000 2.759 311 T HA -0.144 4.202 4.350 -0.007 0.000 0.269 311 T C 0.707 175.027 174.700 -0.633 0.000 1.042 311 T CA 1.566 63.398 62.100 -0.446 0.000 1.140 311 T CB -0.208 68.284 68.868 -0.628 0.000 0.864 311 T HN 0.469 nan 8.240 nan 0.000 0.455 312 Y N -0.839 119.283 120.300 -0.296 0.000 2.507 312 Y HA 0.278 4.826 4.550 -0.004 0.000 0.263 312 Y C 1.077 176.670 175.900 -0.512 0.000 1.093 312 Y CA -0.757 57.018 58.100 -0.540 0.000 1.285 312 Y CB -0.244 37.620 38.460 -0.993 0.000 1.115 312 Y HN 0.188 nan 8.280 nan 0.000 0.533 313 H N 1.832 120.778 119.070 -0.207 0.000 3.004 313 H HA 0.140 4.691 4.556 -0.008 0.000 0.316 313 H C -0.821 174.540 175.328 0.055 0.000 1.014 313 H CA 0.062 56.138 56.048 0.046 0.000 1.454 313 H CB 0.231 30.060 29.762 0.112 0.000 1.472 313 H HN 0.063 nan 8.280 nan 0.000 0.571 314 D N 6.968 127.234 120.400 -0.223 0.000 2.323 314 D HA 0.131 4.767 4.640 -0.007 0.000 0.242 314 D C -2.293 173.855 176.300 -0.253 0.000 1.347 314 D CA -1.797 52.045 54.000 -0.264 0.000 0.988 314 D CB 1.475 42.245 40.800 -0.050 0.000 1.314 314 D HN 0.378 nan 8.370 nan 0.000 0.564 315 P HA -0.031 nan 4.420 nan 0.000 0.236 315 P C 0.180 177.476 177.300 -0.007 0.000 1.172 315 P CA 0.434 63.473 63.100 -0.103 0.000 0.759 315 P CB 0.373 32.043 31.700 -0.050 0.000 0.843 316 N N -0.353 118.334 118.700 -0.023 0.000 2.187 316 N HA 0.021 4.757 4.740 -0.007 0.000 0.212 316 N C 0.091 175.619 175.510 0.030 0.000 1.152 316 N CA 0.163 53.218 53.050 0.009 0.000 0.872 316 N CB 0.511 38.996 38.487 -0.004 0.000 1.025 316 N HN 0.110 nan 8.380 nan 0.000 0.514 317 D N 0.650 121.080 120.400 0.051 0.000 2.837 317 D HA 0.134 4.770 4.640 -0.007 0.000 0.340 317 D C -0.894 175.480 176.300 0.123 0.000 1.451 317 D CA 0.024 54.069 54.000 0.076 0.000 0.798 317 D CB 0.152 40.998 40.800 0.077 0.000 1.169 317 D HN -0.044 nan 8.370 nan 0.000 0.449 318 E N 1.026 121.304 120.200 0.130 0.000 3.108 318 E HA 0.270 4.616 4.350 -0.007 0.000 0.228 318 E C -2.457 174.233 176.600 0.150 0.000 1.176 318 E CA -1.846 54.651 56.400 0.162 0.000 0.881 318 E CB 1.351 31.168 29.700 0.194 0.000 1.354 318 E HN 0.104 nan 8.360 nan 0.000 0.400 319 P HA -0.183 nan 4.420 nan 0.000 0.259 319 P C 0.394 177.770 177.300 0.126 0.000 1.155 319 P CA 0.736 63.934 63.100 0.163 0.000 0.759 319 P CB 0.504 32.363 31.700 0.265 0.000 0.753 320 E N 3.430 123.687 120.200 0.095 0.000 2.385 320 E HA 0.164 4.510 4.350 -0.007 0.000 0.194 320 E C 0.823 177.468 176.600 0.075 0.000 1.013 320 E CA 0.166 56.613 56.400 0.078 0.000 0.866 320 E CB -0.177 29.564 29.700 0.068 0.000 0.832 320 E HN 0.509 nan 8.360 nan 0.000 0.500 321 G N 1.003 109.853 108.800 0.083 0.000 2.712 321 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.686 321 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.686 321 G C -1.094 173.836 174.900 0.049 0.000 1.321 321 G CA -0.133 45.021 45.100 0.089 0.000 0.813 321 G HN 0.332 nan 8.290 nan 0.000 0.599 322 E N 1.146 121.360 120.200 0.024 0.000 2.199 322 E HA 0.600 4.946 4.350 -0.007 0.000 0.265 322 E C -2.488 174.088 176.600 -0.039 0.000 0.882 322 E CA -2.310 54.083 56.400 -0.012 0.000 0.759 322 E CB 1.775 31.454 29.700 -0.034 0.000 1.148 322 E HN 0.306 nan 8.360 nan 0.000 0.412 323 P HA -0.060 nan 4.420 nan 0.000 0.261 323 P C -0.831 176.386 177.300 -0.138 0.000 1.173 323 P CA 0.316 63.377 63.100 -0.064 0.000 0.760 323 P CB 0.257 31.932 31.700 -0.042 0.000 0.783 324 I N 6.023 126.470 120.570 -0.204 0.000 2.354 324 I HA 0.297 4.463 4.170 -0.007 0.000 0.292 324 I C -1.872 174.109 176.117 -0.225 0.000 0.989 324 I CA -2.950 58.132 61.300 -0.363 0.000 1.188 324 I CB 1.336 38.956 38.000 -0.633 0.000 1.342 324 I HN 0.209 nan 8.210 nan 0.000 0.457 325 P HA 0.303 nan 4.420 nan 0.000 0.277 325 P C -2.413 174.855 177.300 -0.053 0.000 1.240 325 P CA -1.536 61.516 63.100 -0.079 0.000 0.798 325 P CB 0.578 32.255 31.700 -0.039 0.000 0.979 326 P HA -0.168 nan 4.420 nan 0.000 0.218 326 P C 1.625 178.944 177.300 0.031 0.000 1.146 326 P CA 1.701 64.803 63.100 0.003 0.000 0.813 326 P CB -0.297 31.377 31.700 -0.043 0.000 0.778 327 S N -2.129 113.586 115.700 0.024 0.000 2.507 327 S HA -0.135 4.331 4.470 -0.007 0.000 0.235 327 S C 1.718 176.381 174.600 0.104 0.000 0.988 327 S CA 0.254 58.489 58.200 0.059 0.000 0.944 327 S CB -1.566 61.666 63.200 0.053 0.000 0.762 327 S HN 0.038 nan 8.310 nan 0.000 0.526 328 F N 1.751 121.638 119.950 -0.105 0.000 2.216 328 F HA 0.204 4.727 4.527 -0.006 0.000 0.300 328 F C 0.483 176.271 175.800 -0.020 0.000 1.085 328 F CA 0.527 58.444 58.000 -0.139 0.000 1.326 328 F CB -0.057 38.716 39.000 -0.378 0.000 1.027 328 F HN 0.201 nan 8.300 nan 0.000 0.497 329 F N 0.869 120.721 119.950 -0.164 0.000 2.893 329 F HA 0.224 4.747 4.527 -0.007 0.000 0.340 329 F C 1.698 177.063 175.800 -0.725 0.000 1.300 329 F CA -1.091 56.418 58.000 -0.818 0.000 1.227 329 F CB -1.051 37.602 39.000 -0.577 0.000 1.044 329 F HN 0.060 nan 8.300 nan 0.000 0.512 330 E N 1.159 121.286 120.200 -0.122 0.000 2.219 330 E HA -0.266 4.080 4.350 -0.007 0.000 0.198 330 E C 1.726 178.438 176.600 0.187 0.000 0.998 330 E CA 1.770 58.231 56.400 0.101 0.000 0.818 330 E CB -0.275 29.539 29.700 0.190 0.000 0.741 330 E HN 0.491 nan 8.360 nan 0.000 0.477 331 F N 0.488 120.562 119.950 0.207 0.000 2.451 331 F HA 0.048 4.571 4.527 -0.007 0.000 0.299 331 F C 1.492 177.362 175.800 0.116 0.000 1.101 331 F CA 0.673 58.696 58.000 0.038 0.000 1.436 331 F CB -0.447 38.456 39.000 -0.163 0.000 1.074 331 F HN -0.157 nan 8.300 nan 0.000 0.553 332 D N -0.389 119.900 120.400 -0.185 0.000 2.371 332 D HA -0.087 4.550 4.640 -0.007 0.000 0.221 332 D C 1.537 177.712 176.300 -0.208 0.000 0.986 332 D CA 0.908 54.826 54.000 -0.135 0.000 0.899 332 D CB -0.393 40.260 40.800 -0.246 0.000 0.902 332 D HN 0.530 nan 8.370 nan 0.000 0.530 333 H N -1.394 117.760 119.070 0.141 0.000 2.755 333 H HA 0.028 4.580 4.556 -0.007 0.000 0.273 333 H C -0.038 175.391 175.328 0.168 0.000 1.055 333 H CA -0.333 55.792 56.048 0.130 0.000 1.191 333 H CB 0.390 30.201 29.762 0.081 0.000 1.536 333 H HN 0.077 nan 8.280 nan 0.000 0.529 334 Y N 2.740 123.119 120.300 0.131 0.000 2.810 334 Y HA -0.119 4.427 4.550 -0.007 0.000 0.332 334 Y C 1.726 177.672 175.900 0.076 0.000 1.243 334 Y CA 0.750 58.916 58.100 0.111 0.000 1.537 334 Y CB 0.484 39.015 38.460 0.120 0.000 1.265 334 Y HN 0.263 nan 8.280 nan 0.000 0.572 335 K N 3.015 123.399 120.400 -0.026 0.000 1.964 335 K HA -0.009 4.307 4.320 -0.007 0.000 0.218 335 K C 1.028 177.660 176.600 0.052 0.000 1.043 335 K CA 1.546 57.833 56.287 -0.001 0.000 0.966 335 K CB -1.351 31.115 32.500 -0.058 0.000 0.739 335 K HN 0.747 nan 8.250 nan 0.000 0.443 336 E N 0.924 121.156 120.200 0.053 0.000 2.029 336 E HA 0.548 4.894 4.350 -0.007 0.000 0.276 336 E C 0.303 176.997 176.600 0.155 0.000 1.163 336 E CA -0.142 56.308 56.400 0.083 0.000 0.909 336 E CB -0.922 28.819 29.700 0.068 0.000 1.046 336 E HN 1.140 nan 8.360 nan 0.000 0.406 337 A N 3.602 126.498 122.820 0.127 0.000 2.600 337 A HA 0.170 4.486 4.320 -0.007 0.000 0.253 337 A C 0.703 178.366 177.584 0.132 0.000 0.997 337 A CA 0.071 52.187 52.037 0.131 0.000 0.820 337 A CB -0.501 18.545 19.000 0.077 0.000 0.888 337 A HN 0.870 nan 8.150 nan 0.000 0.508 338 L N 2.684 123.987 121.223 0.133 0.000 2.573 338 L HA 0.046 4.382 4.340 -0.007 0.000 0.290 338 L C 1.597 178.494 176.870 0.046 0.000 1.247 338 L CA 0.571 55.448 54.840 0.062 0.000 0.876 338 L CB -0.112 41.920 42.059 -0.044 0.000 1.123 338 L HN 0.944 nan 8.230 nan 0.000 0.505 339 T N -1.519 113.059 114.554 0.040 0.000 2.849 339 T HA 0.091 4.437 4.350 -0.007 0.000 0.284 339 T C 1.117 175.832 174.700 0.027 0.000 1.004 339 T CA -0.504 61.616 62.100 0.034 0.000 1.021 339 T CB 1.284 70.169 68.868 0.029 0.000 1.013 339 T HN 0.620 nan 8.240 nan 0.000 0.527 340 T N 0.190 114.762 114.554 0.031 0.000 2.833 340 T HA -0.064 4.282 4.350 -0.007 0.000 0.269 340 T C 1.817 176.505 174.700 -0.020 0.000 1.054 340 T CA 1.403 63.529 62.100 0.043 0.000 1.135 340 T CB -0.304 68.596 68.868 0.054 0.000 0.869 340 T HN 0.728 nan 8.240 nan 0.000 0.466 341 K N 0.613 120.997 120.400 -0.026 0.000 2.155 341 K HA -0.113 4.203 4.320 -0.007 0.000 0.203 341 K C 1.751 178.367 176.600 0.026 0.000 1.052 341 K CA 1.208 57.484 56.287 -0.019 0.000 0.948 341 K CB 0.010 32.515 32.500 0.009 0.000 0.728 341 K HN 0.254 nan 8.250 nan 0.000 0.448 342 D N 0.999 121.407 120.400 0.015 0.000 2.084 342 D HA -0.174 4.462 4.640 -0.007 0.000 0.194 342 D C 2.009 178.312 176.300 0.005 0.000 0.990 342 D CA 1.172 55.175 54.000 0.006 0.000 0.826 342 D CB -0.107 40.682 40.800 -0.019 0.000 0.971 342 D HN 0.228 nan 8.370 nan 0.000 0.453 343 L N 0.745 121.969 121.223 0.002 0.000 2.131 343 L HA -0.160 4.176 4.340 -0.007 0.000 0.210 343 L C 2.538 179.491 176.870 0.139 0.000 1.092 343 L CA 0.980 55.830 54.840 0.016 0.000 0.759 343 L CB -0.244 41.843 42.059 0.046 0.000 0.903 343 L HN -0.019 nan 8.230 nan 0.000 0.435 344 K N 0.720 121.164 120.400 0.074 0.000 2.057 344 K HA -0.239 4.077 4.320 -0.007 0.000 0.206 344 K C 2.252 179.044 176.600 0.321 0.000 1.050 344 K CA 1.455 57.728 56.287 -0.022 0.000 0.935 344 K CB 0.016 32.165 32.500 -0.585 0.000 0.715 344 K HN 0.087 nan 8.250 nan 0.000 0.439 345 K N 0.740 121.334 120.400 0.324 0.000 2.057 345 K HA -0.128 4.188 4.320 -0.007 0.000 0.207 345 K C 2.078 178.856 176.600 0.297 0.000 1.049 345 K CA 1.222 57.723 56.287 0.357 0.000 0.931 345 K CB -0.083 32.496 32.500 0.131 0.000 0.714 345 K HN 0.142 nan 8.250 nan 0.000 0.440 346 L N 0.815 122.136 121.223 0.164 0.000 2.017 346 L HA -0.196 4.140 4.340 -0.007 0.000 0.208 346 L C 2.452 179.408 176.870 0.143 0.000 1.073 346 L CA 1.236 56.126 54.840 0.083 0.000 0.745 346 L CB -0.363 41.637 42.059 -0.099 0.000 0.894 346 L HN 0.213 nan 8.230 nan 0.000 0.432 347 I N -1.354 119.349 120.570 0.220 0.000 2.252 347 I HA -0.322 3.844 4.170 -0.007 0.000 0.245 347 I C 2.425 178.733 176.117 0.317 0.000 1.102 347 I CA 1.245 62.706 61.300 0.267 0.000 1.385 347 I CB -0.431 37.821 38.000 0.420 0.000 1.064 347 I HN 0.512 nan 8.210 nan 0.000 0.414 348 W N 2.440 123.887 121.300 0.245 0.000 2.335 348 W HA -0.229 4.427 4.660 -0.006 0.000 0.311 348 W C 2.106 178.756 176.519 0.219 0.000 1.213 348 W CA 1.608 59.050 57.345 0.162 0.000 1.274 348 W CB -0.520 29.117 29.460 0.294 0.000 1.148 348 W HN 0.205 nan 8.180 nan 0.000 0.498 349 N N 0.859 119.851 118.700 0.487 0.000 2.309 349 N HA -0.164 4.572 4.740 -0.007 0.000 0.182 349 N C 1.442 177.059 175.510 0.178 0.000 1.018 349 N CA 1.546 54.802 53.050 0.344 0.000 0.876 349 N CB -0.484 38.164 38.487 0.270 0.000 0.972 349 N HN 0.229 nan 8.380 nan 0.000 0.434 350 E N 0.962 121.233 120.200 0.119 0.000 2.107 350 E HA 0.088 4.434 4.350 -0.007 0.000 0.191 350 E C 1.933 178.519 176.600 -0.022 0.000 0.982 350 E CA 0.483 56.916 56.400 0.054 0.000 0.809 350 E CB -0.113 29.613 29.700 0.043 0.000 0.756 350 E HN 0.306 nan 8.360 nan 0.000 0.459 351 I N -0.451 120.044 120.570 -0.125 0.000 2.226 351 I HA -0.198 3.968 4.170 -0.007 0.000 0.245 351 I C 0.544 176.371 176.117 -0.483 0.000 1.100 351 I CA 0.742 61.817 61.300 -0.374 0.000 1.374 351 I CB -0.152 37.437 38.000 -0.684 0.000 1.057 351 I HN 0.006 nan 8.210 nan 0.000 0.413 352 F N 1.897 121.708 119.950 -0.233 0.000 2.752 352 F HA 0.195 4.718 4.527 -0.006 0.000 0.332 352 F C 0.750 176.522 175.800 -0.047 0.000 1.188 352 F CA -0.211 57.691 58.000 -0.164 0.000 1.296 352 F CB -0.358 38.523 39.000 -0.198 0.000 1.526 352 F HN 0.025 nan 8.300 nan 0.000 0.576 353 S N 0.000 115.738 115.700 0.063 0.000 2.498 353 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 353 S CA 0.000 58.246 58.200 0.077 0.000 1.107 353 S CB 0.000 63.257 63.200 0.095 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517