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 2w9c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 5.166 125.774 120.570 0.062 0.000 2.359 2 I HA 0.383 4.556 4.170 0.004 0.000 0.284 2 I C -0.461 175.751 176.117 0.158 0.000 1.018 2 I CA -0.413 60.951 61.300 0.107 0.000 1.173 2 I CB 1.677 39.725 38.000 0.080 0.000 1.326 2 I HN 0.337 nan 8.210 nan 0.000 0.462 3 V N 7.335 127.370 119.914 0.203 0.000 2.383 3 V HA 0.365 4.487 4.120 0.004 0.000 0.275 3 V C -0.077 176.172 176.094 0.258 0.000 1.036 3 V CA -0.555 61.883 62.300 0.230 0.000 0.889 3 V CB 1.582 33.549 31.823 0.241 0.000 0.985 3 V HN 0.483 nan 8.190 nan 0.000 0.459 4 L N 6.163 127.533 121.223 0.245 0.000 2.325 4 L HA 0.598 4.941 4.340 0.004 0.000 0.281 4 L C -1.229 175.775 176.870 0.223 0.000 1.004 4 L CA -0.551 54.413 54.840 0.207 0.000 0.823 4 L CB 1.295 43.435 42.059 0.135 0.000 1.236 4 L HN 0.625 nan 8.230 nan 0.000 0.415 5 F N 5.810 125.763 119.950 0.005 0.000 2.444 5 F HA 0.586 5.117 4.527 0.006 0.000 0.342 5 F C -0.904 174.799 175.800 -0.162 0.000 1.121 5 F CA -0.595 57.302 58.000 -0.172 0.000 0.997 5 F CB 1.494 40.338 39.000 -0.260 0.000 1.130 5 F HN 0.066 nan 8.300 nan 0.000 0.454 6 V N 5.073 124.478 119.914 -0.849 0.000 2.435 6 V HA 0.300 4.423 4.120 0.004 0.000 0.290 6 V C -1.084 174.395 176.094 -1.024 0.000 1.030 6 V CA -0.660 61.239 62.300 -0.668 0.000 0.881 6 V CB 1.683 33.315 31.823 -0.317 0.000 0.983 6 V HN 0.684 nan 8.190 nan 0.000 0.445 7 D N 3.336 123.356 120.400 -0.633 0.000 2.420 7 D HA 0.409 5.051 4.640 0.004 0.000 0.255 7 D C -0.363 175.868 176.300 -0.116 0.000 1.185 7 D CA -0.462 53.248 54.000 -0.484 0.000 0.904 7 D CB 0.522 41.140 40.800 -0.303 0.000 1.102 7 D HN 0.279 nan 8.370 nan 0.000 0.534 8 F N 2.613 122.326 119.950 -0.395 0.000 2.494 8 F HA 0.005 4.534 4.527 0.003 0.000 0.314 8 F C 0.723 176.393 175.800 -0.218 0.000 1.275 8 F CA -0.457 57.331 58.000 -0.352 0.000 0.979 8 F CB -1.252 37.375 39.000 -0.622 0.000 1.332 8 F HN 0.286 nan 8.300 nan 0.000 0.638 9 D N 3.520 123.890 120.400 -0.051 0.000 3.139 9 D HA -0.237 4.405 4.640 0.004 0.000 0.212 9 D C 0.762 176.947 176.300 -0.193 0.000 1.084 9 D CA 0.604 54.545 54.000 -0.097 0.000 0.777 9 D CB -0.085 40.577 40.800 -0.230 0.000 1.156 9 D HN 0.639 nan 8.370 nan 0.000 0.537 10 Y N 0.680 121.103 120.300 0.205 0.000 2.976 10 Y HA -0.337 4.216 4.550 0.005 0.000 0.209 10 Y C 0.536 176.554 175.900 0.196 0.000 1.200 10 Y CA -0.304 57.895 58.100 0.165 0.000 0.840 10 Y CB -2.329 36.258 38.460 0.212 0.000 1.185 10 Y HN 0.303 nan 8.280 nan 0.000 0.445 11 F N 2.023 121.993 119.950 0.032 0.000 2.027 11 F HA -0.314 4.215 4.527 0.002 0.000 0.297 11 F C 2.159 178.038 175.800 0.131 0.000 1.129 11 F CA 2.227 60.265 58.000 0.064 0.000 1.195 11 F CB -0.880 38.179 39.000 0.099 0.000 0.960 11 F HN 0.447 nan 8.300 nan 0.000 0.485 12 Y N 0.299 120.382 120.300 -0.363 0.000 2.128 12 Y HA -0.153 4.401 4.550 0.006 0.000 0.284 12 Y C 2.716 178.449 175.900 -0.278 0.000 1.154 12 Y CA 0.829 58.431 58.100 -0.830 0.000 1.149 12 Y CB -1.877 36.099 38.460 -0.806 0.000 0.976 12 Y HN 0.168 nan 8.280 nan 0.000 0.505 13 A N -0.347 122.570 122.820 0.161 0.000 1.940 13 A HA -0.262 4.060 4.320 0.004 0.000 0.219 13 A C 2.313 180.087 177.584 0.317 0.000 1.176 13 A CA 1.971 54.141 52.037 0.220 0.000 0.631 13 A CB -0.756 18.368 19.000 0.205 0.000 0.814 13 A HN 0.543 nan 8.150 nan 0.000 0.446 14 Q N -0.587 119.459 119.800 0.409 0.000 2.096 14 Q HA -0.053 4.290 4.340 0.004 0.000 0.197 14 Q C 2.034 178.120 176.000 0.142 0.000 0.964 14 Q CA 1.264 57.245 55.803 0.296 0.000 0.838 14 Q CB -0.130 28.588 28.738 -0.033 0.000 0.906 14 Q HN 0.421 nan 8.270 nan 0.000 0.444 15 V N 1.873 121.833 119.914 0.077 0.000 2.231 15 V HA -0.340 3.782 4.120 0.004 0.000 0.250 15 V C 2.234 178.388 176.094 0.100 0.000 1.058 15 V CA 2.208 64.547 62.300 0.065 0.000 1.022 15 V CB -0.728 31.138 31.823 0.072 0.000 0.640 15 V HN 0.427 nan 8.190 nan 0.000 0.445 16 E N -0.010 120.283 120.200 0.154 0.000 2.086 16 E HA -0.294 4.058 4.350 0.004 0.000 0.200 16 E C 2.160 178.812 176.600 0.087 0.000 1.012 16 E CA 1.804 58.276 56.400 0.120 0.000 0.812 16 E CB -0.390 29.397 29.700 0.146 0.000 0.743 16 E HN 0.722 nan 8.360 nan 0.000 0.453 17 E N 0.128 120.394 120.200 0.109 0.000 2.333 17 E HA -0.104 4.249 4.350 0.004 0.000 0.198 17 E C 1.930 178.571 176.600 0.070 0.000 1.007 17 E CA 0.596 57.054 56.400 0.097 0.000 0.845 17 E CB 0.207 29.994 29.700 0.145 0.000 0.766 17 E HN 0.056 nan 8.360 nan 0.000 0.507 18 V N 0.270 120.220 119.914 0.061 0.000 3.174 18 V HA -0.078 4.044 4.120 0.004 0.000 0.254 18 V C 1.378 177.486 176.094 0.024 0.000 1.120 18 V CA 0.631 62.953 62.300 0.036 0.000 1.114 18 V CB 0.175 32.015 31.823 0.028 0.000 0.756 18 V HN 0.179 nan 8.190 nan 0.000 0.467 19 L N 1.088 122.326 121.223 0.024 0.000 2.629 19 L HA 0.357 4.700 4.340 0.004 0.000 0.230 19 L C 0.552 177.430 176.870 0.013 0.000 1.151 19 L CA 0.692 55.537 54.840 0.008 0.000 0.924 19 L CB -0.546 41.509 42.059 -0.007 0.000 1.137 19 L HN 0.422 nan 8.230 nan 0.000 0.457 20 N N -0.947 117.767 118.700 0.024 0.000 3.211 20 N HA 0.075 4.818 4.740 0.004 0.000 0.183 20 N C -2.293 173.236 175.510 0.032 0.000 1.447 20 N CA -0.598 52.466 53.050 0.025 0.000 0.840 20 N CB 0.772 39.275 38.487 0.027 0.000 1.611 20 N HN -0.241 nan 8.380 nan 0.000 0.610 21 P HA -0.133 nan 4.420 nan 0.000 0.224 21 P C 0.907 178.226 177.300 0.031 0.000 1.142 21 P CA 0.948 64.067 63.100 0.032 0.000 0.778 21 P CB -0.016 31.699 31.700 0.025 0.000 0.764 22 S N -1.811 113.905 115.700 0.027 0.000 2.727 22 S HA 0.036 4.508 4.470 0.004 0.000 0.226 22 S C 1.549 176.166 174.600 0.028 0.000 0.963 22 S CA 0.197 58.412 58.200 0.025 0.000 0.950 22 S CB -1.197 62.015 63.200 0.021 0.000 0.779 22 S HN 0.127 nan 8.310 nan 0.000 0.532 23 L N -0.715 120.528 121.223 0.035 0.000 2.445 23 L HA 0.353 4.696 4.340 0.004 0.000 0.207 23 L C 0.987 177.881 176.870 0.039 0.000 1.053 23 L CA -0.218 54.643 54.840 0.036 0.000 0.841 23 L CB -0.263 41.822 42.059 0.044 0.000 1.074 23 L HN 0.132 nan 8.230 nan 0.000 0.479 24 K N 1.330 121.761 120.400 0.052 0.000 2.477 24 K HA 0.068 4.391 4.320 0.004 0.000 0.275 24 K C 0.665 177.292 176.600 0.045 0.000 1.054 24 K CA 1.200 57.524 56.287 0.061 0.000 1.135 24 K CB -0.156 32.383 32.500 0.064 0.000 0.854 24 K HN 0.358 nan 8.250 nan 0.000 0.484 25 G N 3.355 112.180 108.800 0.042 0.000 2.255 25 G HA2 -0.236 3.727 3.960 0.004 0.000 0.239 25 G HA3 -0.236 3.727 3.960 0.004 0.000 0.239 25 G C -0.610 174.306 174.900 0.027 0.000 1.083 25 G CA 0.008 45.129 45.100 0.035 0.000 0.826 25 G HN 0.513 nan 8.290 nan 0.000 0.493 26 K N -0.407 120.004 120.400 0.017 0.000 2.575 26 K HA 0.268 4.590 4.320 0.004 0.000 0.255 26 K C -3.062 173.528 176.600 -0.017 0.000 0.953 26 K CA -1.891 54.401 56.287 0.007 0.000 0.840 26 K CB 2.880 35.386 32.500 0.010 0.000 1.303 26 K HN -0.098 nan 8.250 nan 0.000 0.438 27 P HA -0.063 nan 4.420 nan 0.000 0.250 27 P C -0.784 176.443 177.300 -0.121 0.000 1.161 27 P CA 0.139 63.200 63.100 -0.065 0.000 0.863 27 P CB 0.266 31.927 31.700 -0.064 0.000 0.827 28 V N 5.830 125.665 119.914 -0.131 0.000 2.435 28 V HA 0.289 4.411 4.120 0.004 0.000 0.290 28 V C 0.208 176.179 176.094 -0.206 0.000 1.030 28 V CA -0.438 61.779 62.300 -0.138 0.000 0.881 28 V CB 2.174 33.964 31.823 -0.056 0.000 0.983 28 V HN 0.119 nan 8.190 nan 0.000 0.445 29 V N 5.583 125.321 119.914 -0.293 0.000 2.380 29 V HA 0.354 4.476 4.120 0.004 0.000 0.286 29 V C -0.189 175.825 176.094 -0.135 0.000 1.015 29 V CA -0.723 61.393 62.300 -0.307 0.000 0.834 29 V CB 1.584 33.004 31.823 -0.671 0.000 1.009 29 V HN 0.555 nan 8.190 nan 0.000 0.428 30 V N 4.361 124.248 119.914 -0.045 0.000 2.427 30 V HA 0.264 4.387 4.120 0.004 0.000 0.268 30 V C 0.368 176.464 176.094 0.003 0.000 1.046 30 V CA -0.021 62.301 62.300 0.037 0.000 0.970 30 V CB 0.457 32.342 31.823 0.104 0.000 1.001 30 V HN 1.034 nan 8.190 nan 0.000 0.476 31 C N 4.413 123.692 119.300 -0.036 0.000 2.630 31 C HA 0.795 5.257 4.460 0.004 0.000 0.346 31 C C 0.128 175.000 174.990 -0.197 0.000 1.245 31 C CA -0.875 58.025 59.018 -0.198 0.000 1.804 31 C CB 1.628 29.071 27.740 -0.494 0.000 2.279 31 C HN 0.543 nan 8.230 nan 0.000 0.498 32 V N 1.402 121.157 119.914 -0.264 0.000 2.327 32 V HA 0.272 4.394 4.120 0.004 0.000 0.272 32 V C -0.896 175.082 176.094 -0.193 0.000 1.019 32 V CA -0.063 62.161 62.300 -0.127 0.000 0.814 32 V CB -0.235 31.564 31.823 -0.040 0.000 1.040 32 V HN 0.706 nan 8.190 nan 0.000 0.440 33 F N 3.045 122.993 119.950 -0.004 0.000 2.494 33 F HA 0.142 4.671 4.527 0.004 0.000 0.369 33 F C 1.937 177.699 175.800 -0.064 0.000 1.098 33 F CA 0.506 58.477 58.000 -0.048 0.000 1.154 33 F CB 1.144 40.121 39.000 -0.038 0.000 1.103 33 F HN 0.614 nan 8.300 nan 0.000 0.549 34 S N 2.384 118.098 115.700 0.022 0.000 2.355 34 S HA 0.081 4.554 4.470 0.004 0.000 0.222 34 S C 1.844 176.441 174.600 -0.005 0.000 1.031 34 S CA 0.776 58.966 58.200 -0.016 0.000 0.993 34 S CB -0.434 62.714 63.200 -0.087 0.000 0.859 34 S HN 1.220 nan 8.310 nan 0.000 0.453 35 G N 1.049 109.816 108.800 -0.055 0.000 2.179 35 G HA2 -0.220 3.742 3.960 0.004 0.000 0.220 35 G HA3 -0.220 3.742 3.960 0.004 0.000 0.220 35 G C 0.850 175.719 174.900 -0.051 0.000 0.990 35 G CA 0.221 45.299 45.100 -0.035 0.000 0.646 35 G HN 0.506 nan 8.290 nan 0.000 0.517 36 R N -0.707 119.720 120.500 -0.122 0.000 2.152 36 R HA 0.252 4.595 4.340 0.004 0.000 0.232 36 R C 1.318 177.680 176.300 0.104 0.000 1.117 36 R CA 1.839 57.928 56.100 -0.019 0.000 0.981 36 R CB -0.206 30.087 30.300 -0.012 0.000 0.870 36 R HN 0.861 nan 8.270 nan 0.000 0.451 37 F N -2.509 117.471 119.950 0.050 0.000 3.523 37 F HA 0.442 4.972 4.527 0.005 0.000 0.328 37 F C -1.445 174.385 175.800 0.050 0.000 1.181 37 F CA -1.629 56.395 58.000 0.039 0.000 0.901 37 F CB 0.697 39.714 39.000 0.030 0.000 1.586 37 F HN -0.444 nan 8.300 nan 0.000 0.520 38 E N 1.077 121.633 120.200 0.593 0.000 2.089 38 E HA 0.375 4.728 4.350 0.004 0.000 0.284 38 E C -0.999 175.855 176.600 0.424 0.000 1.023 38 E CA 0.369 56.966 56.400 0.329 0.000 0.819 38 E CB -0.026 29.802 29.700 0.213 0.000 1.076 38 E HN 0.634 nan 8.360 nan 0.000 0.396 39 D N 1.465 121.989 120.400 0.207 0.000 3.102 39 D HA -0.146 4.496 4.640 0.004 0.000 0.210 39 D C -0.850 175.419 176.300 -0.051 0.000 1.077 39 D CA 1.125 55.282 54.000 0.261 0.000 0.969 39 D CB -1.751 39.224 40.800 0.290 0.000 1.084 39 D HN 0.410 nan 8.370 nan 0.000 0.432 40 S N 0.022 115.255 115.700 -0.779 0.000 2.510 40 S HA 0.607 5.080 4.470 0.004 0.000 0.279 40 S C 0.857 175.213 174.600 -0.406 0.000 1.284 40 S CA 0.356 57.810 58.200 -1.243 0.000 1.059 40 S CB 2.070 64.134 63.200 -1.893 0.000 0.901 40 S HN 0.989 nan 8.310 nan 0.000 0.491 41 G N 0.883 109.545 108.800 -0.229 0.000 2.340 41 G HA2 0.499 4.462 3.960 0.004 0.000 0.527 41 G HA3 0.499 4.462 3.960 0.004 0.000 0.527 41 G C -0.604 174.223 174.900 -0.122 0.000 1.381 41 G CA -0.534 44.473 45.100 -0.154 0.000 1.001 41 G HN 1.278 nan 8.290 nan 0.000 0.626 42 A N -0.928 121.830 122.820 -0.104 0.000 2.247 42 A HA 0.914 5.236 4.320 0.004 0.000 0.313 42 A C 0.229 177.750 177.584 -0.104 0.000 1.109 42 A CA -0.277 51.714 52.037 -0.077 0.000 0.890 42 A CB 1.351 20.325 19.000 -0.043 0.000 1.239 42 A HN 1.809 nan 8.150 nan 0.000 0.506 43 V N 0.166 120.042 119.914 -0.063 0.000 2.539 43 V HA 0.470 4.592 4.120 0.004 0.000 0.292 43 V C 1.172 177.244 176.094 -0.036 0.000 1.045 43 V CA 0.500 62.765 62.300 -0.057 0.000 0.945 43 V CB 1.165 32.967 31.823 -0.036 0.000 0.993 43 V HN 1.131 nan 8.190 nan 0.000 0.464 44 A N 3.823 126.634 122.820 -0.014 0.000 1.859 44 A HA 0.342 4.664 4.320 0.004 0.000 0.212 44 A C 1.009 178.573 177.584 -0.033 0.000 1.238 44 A CA 1.216 53.270 52.037 0.029 0.000 0.613 44 A CB 0.197 19.291 19.000 0.157 0.000 0.904 44 A HN 0.811 nan 8.150 nan 0.000 0.457 45 T N -2.196 112.340 114.554 -0.030 0.000 2.957 45 T HA 0.565 4.918 4.350 0.004 0.000 0.336 45 T C -1.459 173.202 174.700 -0.064 0.000 1.462 45 T CA 0.104 62.157 62.100 -0.079 0.000 1.073 45 T CB 1.228 70.009 68.868 -0.145 0.000 1.319 45 T HN 1.136 nan 8.240 nan 0.000 0.485 46 A N 3.585 126.344 122.820 -0.101 0.000 2.355 46 A HA 0.797 5.119 4.320 0.004 0.000 0.324 46 A C 0.277 177.742 177.584 -0.197 0.000 1.117 46 A CA -0.899 51.055 52.037 -0.139 0.000 0.785 46 A CB 0.971 19.879 19.000 -0.154 0.000 1.254 46 A HN 1.022 nan 8.150 nan 0.000 0.453 47 N N 0.510 119.056 118.700 -0.258 0.000 2.354 47 N HA 0.023 4.765 4.740 0.004 0.000 0.246 47 N C 0.483 175.738 175.510 -0.424 0.000 1.285 47 N CA 0.237 52.953 53.050 -0.556 0.000 0.925 47 N CB -0.054 38.147 38.487 -0.477 0.000 1.174 47 N HN 0.633 nan 8.380 nan 0.000 0.478 48 Y N -0.457 119.479 120.300 -0.607 0.000 2.114 48 Y HA -0.178 4.374 4.550 0.004 0.000 0.282 48 Y C 2.276 178.091 175.900 -0.142 0.000 1.165 48 Y CA 1.675 59.617 58.100 -0.264 0.000 1.148 48 Y CB 0.006 38.364 38.460 -0.170 0.000 0.972 48 Y HN 0.534 nan 8.280 nan 0.000 0.504 49 E N -0.233 119.976 120.200 0.014 0.000 2.147 49 E HA -0.262 4.090 4.350 0.004 0.000 0.199 49 E C 2.220 178.906 176.600 0.143 0.000 1.005 49 E CA 1.280 57.727 56.400 0.080 0.000 0.810 49 E CB -0.341 29.397 29.700 0.064 0.000 0.736 49 E HN 0.511 nan 8.360 nan 0.000 0.460 50 A N 0.176 123.010 122.820 0.023 0.000 2.081 50 A HA -0.003 4.320 4.320 0.004 0.000 0.214 50 A C 2.063 179.660 177.584 0.021 0.000 1.158 50 A CA 0.463 52.527 52.037 0.045 0.000 0.724 50 A CB -0.092 18.856 19.000 -0.087 0.000 0.826 50 A HN 0.042 nan 8.150 nan 0.000 0.463 51 R N 0.395 120.826 120.500 -0.114 0.000 2.235 51 R HA -0.055 4.288 4.340 0.004 0.000 0.213 51 R C 1.806 178.011 176.300 -0.157 0.000 1.059 51 R CA 1.339 57.326 56.100 -0.188 0.000 0.997 51 R CB -0.092 29.959 30.300 -0.415 0.000 0.884 51 R HN 0.706 nan 8.270 nan 0.000 0.462 52 K N -0.852 119.447 120.400 -0.168 0.000 2.486 52 K HA -0.013 4.310 4.320 0.004 0.000 0.194 52 K C 0.443 176.741 176.600 -0.504 0.000 1.033 52 K CA 0.962 57.044 56.287 -0.342 0.000 1.004 52 K CB 0.252 32.483 32.500 -0.450 0.000 0.798 52 K HN 0.111 nan 8.250 nan 0.000 0.495 53 F N -0.020 119.902 119.950 -0.046 0.000 2.682 53 F HA 0.355 4.884 4.527 0.004 0.000 0.308 53 F C 1.358 177.141 175.800 -0.029 0.000 1.093 53 F CA 0.049 58.032 58.000 -0.029 0.000 1.244 53 F CB 1.701 40.689 39.000 -0.019 0.000 1.052 53 F HN 0.270 nan 8.300 nan 0.000 0.573 54 G N -0.183 108.669 108.800 0.086 0.000 2.296 54 G HA2 -0.202 3.760 3.960 0.004 0.000 0.188 54 G HA3 -0.202 3.760 3.960 0.004 0.000 0.188 54 G C -0.087 174.829 174.900 0.025 0.000 1.000 54 G CA -0.255 44.871 45.100 0.043 0.000 0.672 54 G HN -0.015 nan 8.290 nan 0.000 0.483 55 V N 3.696 123.631 119.914 0.034 0.000 2.341 55 V HA 0.377 4.500 4.120 0.004 0.000 0.248 55 V C 0.905 176.971 176.094 -0.046 0.000 1.107 55 V CA 0.821 63.121 62.300 0.001 0.000 1.069 55 V CB -0.267 31.549 31.823 -0.012 0.000 1.177 55 V HN 0.672 nan 8.190 nan 0.000 0.492 56 K N 3.400 123.774 120.400 -0.044 0.000 2.288 56 K HA 0.891 5.213 4.320 0.004 0.000 0.234 56 K C -0.003 176.562 176.600 -0.059 0.000 1.037 56 K CA -0.828 55.418 56.287 -0.068 0.000 0.914 56 K CB 1.361 33.823 32.500 -0.063 0.000 1.197 56 K HN 0.359 nan 8.250 nan 0.000 0.471 57 A N 0.052 122.831 122.820 -0.068 0.000 2.491 57 A HA 0.448 4.771 4.320 0.004 0.000 0.261 57 A C 1.031 178.590 177.584 -0.042 0.000 1.101 57 A CA 0.628 52.629 52.037 -0.060 0.000 0.772 57 A CB -1.189 17.766 19.000 -0.074 0.000 1.043 57 A HN 1.093 nan 8.150 nan 0.000 0.501 58 G N 1.842 110.622 108.800 -0.034 0.000 2.352 58 G HA2 -0.186 3.777 3.960 0.004 0.000 0.204 58 G HA3 -0.186 3.777 3.960 0.004 0.000 0.204 58 G C 0.480 175.370 174.900 -0.017 0.000 1.004 58 G CA -0.023 45.062 45.100 -0.024 0.000 0.648 58 G HN 1.718 nan 8.290 nan 0.000 0.491 59 I N 0.538 121.101 120.570 -0.012 0.000 3.194 59 I HA 0.625 4.797 4.170 0.004 0.000 0.283 59 I C -2.073 174.046 176.117 0.005 0.000 1.199 59 I CA -1.897 59.404 61.300 0.002 0.000 1.328 59 I CB 0.441 38.447 38.000 0.011 0.000 1.404 59 I HN -0.010 nan 8.210 nan 0.000 0.618 60 P HA 0.249 nan 4.420 nan 0.000 0.274 60 P C 0.551 177.870 177.300 0.032 0.000 1.237 60 P CA -0.174 62.940 63.100 0.024 0.000 0.793 60 P CB 0.705 32.439 31.700 0.056 0.000 0.977 61 I N 0.770 121.345 120.570 0.010 0.000 2.286 61 I HA -0.225 3.948 4.170 0.004 0.000 0.248 61 I C 2.100 178.250 176.117 0.055 0.000 1.115 61 I CA 1.277 62.591 61.300 0.023 0.000 1.392 61 I CB -0.394 37.564 38.000 -0.069 0.000 1.065 61 I HN 0.129 nan 8.210 nan 0.000 0.418 62 V N 0.622 120.583 119.914 0.079 0.000 2.282 62 V HA -0.316 3.807 4.120 0.004 0.000 0.249 62 V C 2.463 178.586 176.094 0.049 0.000 1.057 62 V CA 1.991 64.337 62.300 0.076 0.000 1.032 62 V CB -0.601 31.293 31.823 0.117 0.000 0.645 62 V HN 0.379 nan 8.190 nan 0.000 0.447 63 E N 0.240 120.474 120.200 0.057 0.000 2.007 63 E HA -0.160 4.193 4.350 0.004 0.000 0.194 63 E C 2.307 178.951 176.600 0.072 0.000 0.999 63 E CA 1.664 58.095 56.400 0.052 0.000 0.811 63 E CB -0.962 28.767 29.700 0.047 0.000 0.762 63 E HN 0.483 nan 8.360 nan 0.000 0.450 64 A N 1.311 124.199 122.820 0.113 0.000 1.906 64 A HA -0.399 3.924 4.320 0.004 0.000 0.222 64 A C 1.958 179.673 177.584 0.218 0.000 1.282 64 A CA 2.969 55.124 52.037 0.196 0.000 0.675 64 A CB -0.864 18.350 19.000 0.356 0.000 0.838 64 A HN 0.289 nan 8.150 nan 0.000 0.469 65 K N -0.650 119.822 120.400 0.120 0.000 2.209 65 K HA -0.096 4.227 4.320 0.004 0.000 0.204 65 K C 1.907 178.510 176.600 0.006 0.000 1.048 65 K CA 1.240 57.514 56.287 -0.023 0.000 0.940 65 K CB -0.146 32.200 32.500 -0.257 0.000 0.729 65 K HN 0.403 nan 8.250 nan 0.000 0.451 66 K N 0.732 121.143 120.400 0.018 0.000 2.288 66 K HA 0.023 4.346 4.320 0.004 0.000 0.201 66 K C 1.719 178.328 176.600 0.015 0.000 1.048 66 K CA 0.808 57.101 56.287 0.010 0.000 0.956 66 K CB 0.204 32.712 32.500 0.013 0.000 0.746 66 K HN 0.223 nan 8.250 nan 0.000 0.461 67 I N -0.356 120.233 120.570 0.032 0.000 4.035 67 I HA 0.024 4.196 4.170 0.004 0.000 0.321 67 I C 0.573 176.672 176.117 -0.030 0.000 1.289 67 I CA 0.353 61.662 61.300 0.015 0.000 1.236 67 I CB 0.640 38.666 38.000 0.044 0.000 1.076 67 I HN -0.074 nan 8.210 nan 0.000 0.418 68 L N 2.886 124.119 121.223 0.017 0.000 2.559 68 L HA 0.237 4.579 4.340 0.004 0.000 0.276 68 L C -1.952 174.983 176.870 0.109 0.000 1.457 68 L CA -0.642 54.191 54.840 -0.011 0.000 0.708 68 L CB 1.057 43.087 42.059 -0.048 0.000 0.987 68 L HN -0.146 nan 8.230 nan 0.000 0.518 69 P HA -0.078 nan 4.420 nan 0.000 0.249 69 P C 0.190 177.533 177.300 0.071 0.000 1.227 69 P CA 1.032 64.153 63.100 0.034 0.000 0.753 69 P CB 0.198 31.890 31.700 -0.012 0.000 0.966 70 N N -1.162 117.601 118.700 0.105 0.000 2.143 70 N HA 0.184 4.926 4.740 0.004 0.000 0.222 70 N C 0.510 176.092 175.510 0.121 0.000 1.264 70 N CA -0.156 52.945 53.050 0.086 0.000 0.897 70 N CB 0.183 38.681 38.487 0.018 0.000 1.092 70 N HN 0.051 nan 8.380 nan 0.000 0.516 71 A N 0.385 123.314 122.820 0.180 0.000 2.386 71 A HA 0.379 4.702 4.320 0.004 0.000 0.246 71 A C 0.124 177.771 177.584 0.105 0.000 1.089 71 A CA -0.190 51.864 52.037 0.029 0.000 0.790 71 A CB 0.305 19.183 19.000 -0.204 0.000 1.042 71 A HN -0.006 nan 8.150 nan 0.000 0.497 72 V N 1.473 121.374 119.914 -0.021 0.000 2.432 72 V HA 0.185 4.308 4.120 0.004 0.000 0.271 72 V C -0.999 175.090 176.094 -0.008 0.000 1.046 72 V CA 0.035 62.380 62.300 0.075 0.000 0.945 72 V CB -0.134 31.714 31.823 0.041 0.000 0.992 72 V HN 0.617 nan 8.190 nan 0.000 0.471 73 Y N 5.591 125.942 120.300 0.085 0.000 2.593 73 Y HA 0.567 5.119 4.550 0.004 0.000 0.331 73 Y C 0.139 176.151 175.900 0.187 0.000 0.986 73 Y CA -0.652 57.521 58.100 0.122 0.000 1.262 73 Y CB 0.671 39.227 38.460 0.159 0.000 1.098 73 Y HN 0.476 nan 8.280 nan 0.000 0.506 74 L N 6.272 127.624 121.223 0.215 0.000 2.325 74 L HA 0.581 4.924 4.340 0.004 0.000 0.279 74 L C -2.165 174.857 176.870 0.252 0.000 1.054 74 L CA -2.140 52.830 54.840 0.216 0.000 0.804 74 L CB 1.257 43.398 42.059 0.135 0.000 1.200 74 L HN 0.303 nan 8.230 nan 0.000 0.436 75 P HA 0.096 nan 4.420 nan 0.000 0.279 75 P C -0.692 176.714 177.300 0.177 0.000 1.276 75 P CA -0.836 62.445 63.100 0.302 0.000 0.801 75 P CB 0.847 32.773 31.700 0.378 0.000 1.127 76 M N 1.493 121.181 119.600 0.146 0.000 3.070 76 M HA 0.073 4.556 4.480 0.004 0.000 0.275 76 M C 0.362 176.669 176.300 0.011 0.000 1.510 76 M CA 0.433 55.817 55.300 0.140 0.000 1.608 76 M CB -0.820 31.847 32.600 0.111 0.000 1.266 76 M HN 0.064 nan 8.290 nan 0.000 0.514 77 R N 2.498 122.908 120.500 -0.149 0.000 4.138 77 R HA 0.038 4.381 4.340 0.004 0.000 0.206 77 R C 1.153 176.919 176.300 -0.891 0.000 1.667 77 R CA -0.331 55.530 56.100 -0.398 0.000 1.481 77 R CB -0.244 29.840 30.300 -0.360 0.000 1.388 77 R HN 0.515 nan 8.270 nan 0.000 0.776 78 K N 1.842 121.959 120.400 -0.472 0.000 2.077 78 K HA -0.265 4.058 4.320 0.004 0.000 0.213 78 K C 1.236 177.654 176.600 -0.304 0.000 1.051 78 K CA 1.879 57.994 56.287 -0.286 0.000 0.929 78 K CB 0.114 32.577 32.500 -0.061 0.000 0.715 78 K HN 0.198 nan 8.250 nan 0.000 0.451 79 E N -0.277 119.767 120.200 -0.260 0.000 2.049 79 E HA -0.161 4.191 4.350 0.004 0.000 0.198 79 E C 1.945 178.436 176.600 -0.182 0.000 1.007 79 E CA 1.669 57.965 56.400 -0.173 0.000 0.809 79 E CB -0.407 29.198 29.700 -0.159 0.000 0.749 79 E HN 0.167 nan 8.360 nan 0.000 0.450 80 V N 0.343 120.072 119.914 -0.309 0.000 2.282 80 V HA -0.307 3.815 4.120 0.004 0.000 0.249 80 V C 1.952 177.951 176.094 -0.158 0.000 1.057 80 V CA 2.090 64.240 62.300 -0.250 0.000 1.032 80 V CB -0.885 30.733 31.823 -0.343 0.000 0.645 80 V HN 0.307 nan 8.190 nan 0.000 0.447 81 Y N -0.084 120.107 120.300 -0.183 0.000 2.365 81 Y HA -0.202 4.351 4.550 0.007 0.000 0.287 81 Y C 2.637 178.579 175.900 0.070 0.000 1.162 81 Y CA 1.122 59.067 58.100 -0.259 0.000 1.260 81 Y CB -0.686 37.482 38.460 -0.487 0.000 0.976 81 Y HN 0.263 nan 8.280 nan 0.000 0.548 82 Q N -0.534 119.370 119.800 0.173 0.000 2.250 82 Q HA -0.083 4.260 4.340 0.004 0.000 0.200 82 Q C 2.117 178.215 176.000 0.164 0.000 0.941 82 Q CA 0.651 56.571 55.803 0.195 0.000 0.872 82 Q CB -0.021 28.781 28.738 0.107 0.000 0.965 82 Q HN 0.457 nan 8.270 nan 0.000 0.480 83 Q N -0.148 119.712 119.800 0.099 0.000 2.049 83 Q HA -0.043 4.299 4.340 0.004 0.000 0.198 83 Q C 2.125 178.202 176.000 0.128 0.000 0.971 83 Q CA 0.902 56.754 55.803 0.082 0.000 0.833 83 Q CB -0.048 28.706 28.738 0.027 0.000 0.896 83 Q HN 0.169 nan 8.270 nan 0.000 0.434 84 V N 0.567 120.580 119.914 0.164 0.000 2.490 84 V HA -0.207 3.915 4.120 0.004 0.000 0.250 84 V C 2.485 178.779 176.094 0.332 0.000 1.061 84 V CA 1.812 64.238 62.300 0.210 0.000 1.064 84 V CB -0.466 31.485 31.823 0.213 0.000 0.670 84 V HN 0.323 nan 8.190 nan 0.000 0.461 85 S N -0.240 115.754 115.700 0.491 0.000 2.355 85 S HA -0.184 4.289 4.470 0.004 0.000 0.222 85 S C 2.248 177.021 174.600 0.289 0.000 1.031 85 S CA 2.071 60.575 58.200 0.506 0.000 0.993 85 S CB -0.247 63.233 63.200 0.465 0.000 0.859 85 S HN 0.638 nan 8.310 nan 0.000 0.453 86 S N 1.531 117.352 115.700 0.202 0.000 2.382 86 S HA -0.007 4.466 4.470 0.004 0.000 0.228 86 S C 1.944 176.610 174.600 0.110 0.000 1.027 86 S CA 0.893 59.172 58.200 0.131 0.000 0.991 86 S CB -0.317 62.944 63.200 0.102 0.000 0.823 86 S HN 0.513 nan 8.310 nan 0.000 0.469 87 R N 0.575 121.138 120.500 0.105 0.000 2.115 87 R HA 0.093 4.436 4.340 0.004 0.000 0.230 87 R C 2.063 178.401 176.300 0.063 0.000 1.111 87 R CA 1.060 57.203 56.100 0.071 0.000 0.976 87 R CB -0.440 29.893 30.300 0.055 0.000 0.870 87 R HN 0.432 nan 8.270 nan 0.000 0.445 88 I N 0.160 120.777 120.570 0.078 0.000 2.406 88 I HA -0.206 3.967 4.170 0.004 0.000 0.249 88 I C 2.311 178.497 176.117 0.115 0.000 1.122 88 I CA 0.717 62.039 61.300 0.036 0.000 1.431 88 I CB -0.160 37.776 38.000 -0.106 0.000 1.087 88 I HN 0.076 nan 8.210 nan 0.000 0.424 89 M N 0.768 120.467 119.600 0.166 0.000 2.091 89 M HA -0.165 4.318 4.480 0.004 0.000 0.259 89 M C 1.919 178.269 176.300 0.082 0.000 1.076 89 M CA 1.703 57.072 55.300 0.115 0.000 1.111 89 M CB -1.597 31.049 32.600 0.077 0.000 1.291 89 M HN 0.233 nan 8.290 nan 0.000 0.417 90 N N 0.826 119.573 118.700 0.077 0.000 2.580 90 N HA -0.160 4.582 4.740 0.004 0.000 0.193 90 N C 1.521 177.079 175.510 0.080 0.000 1.075 90 N CA 0.777 53.870 53.050 0.071 0.000 0.921 90 N CB -0.288 38.236 38.487 0.062 0.000 0.950 90 N HN 0.396 nan 8.380 nan 0.000 0.449 91 L N 0.114 121.385 121.223 0.081 0.000 2.607 91 L HA 0.187 4.529 4.340 0.004 0.000 0.228 91 L C 1.277 178.233 176.870 0.142 0.000 1.123 91 L CA 0.130 55.031 54.840 0.102 0.000 0.890 91 L CB 0.225 42.318 42.059 0.057 0.000 1.103 91 L HN 0.053 nan 8.230 nan 0.000 0.468 92 L N -1.221 120.065 121.223 0.106 0.000 2.701 92 L HA 0.178 4.521 4.340 0.004 0.000 0.238 92 L C 1.769 178.738 176.870 0.166 0.000 1.106 92 L CA -0.024 54.874 54.840 0.098 0.000 0.898 92 L CB 0.036 42.102 42.059 0.012 0.000 1.188 92 L HN 0.109 nan 8.230 nan 0.000 0.508 93 R N 1.114 121.694 120.500 0.133 0.000 2.541 93 R HA 0.007 4.350 4.340 0.004 0.000 0.245 93 R C 0.489 176.853 176.300 0.108 0.000 1.154 93 R CA 0.348 56.512 56.100 0.107 0.000 1.179 93 R CB 0.134 30.480 30.300 0.077 0.000 1.189 93 R HN 0.430 nan 8.270 nan 0.000 0.526 94 E N -1.868 118.432 120.200 0.167 0.000 2.568 94 E HA 0.016 4.369 4.350 0.004 0.000 0.220 94 E C 0.175 176.779 176.600 0.006 0.000 0.869 94 E CA 0.027 56.472 56.400 0.075 0.000 1.268 94 E CB 0.401 30.135 29.700 0.056 0.000 1.252 94 E HN 0.291 nan 8.360 nan 0.000 0.606 95 Y N 0.559 120.868 120.300 0.016 0.000 2.497 95 Y HA 0.308 4.859 4.550 0.003 0.000 0.265 95 Y C 0.745 176.660 175.900 0.024 0.000 1.111 95 Y CA 0.165 58.274 58.100 0.016 0.000 1.288 95 Y CB 1.299 39.766 38.460 0.012 0.000 1.082 95 Y HN -0.155 nan 8.280 nan 0.000 0.536 96 S N -0.947 114.859 115.700 0.176 0.000 2.558 96 S HA 0.220 4.692 4.470 0.004 0.000 0.277 96 S C 0.024 174.681 174.600 0.095 0.000 1.143 96 S CA -0.533 57.736 58.200 0.115 0.000 0.865 96 S CB 0.769 64.043 63.200 0.122 0.000 1.102 96 S HN 0.340 nan 8.310 nan 0.000 0.454 97 E N 2.309 122.551 120.200 0.070 0.000 2.099 97 E HA 0.201 4.554 4.350 0.004 0.000 0.191 97 E C -0.239 176.398 176.600 0.063 0.000 0.962 97 E CA -0.075 56.361 56.400 0.060 0.000 0.826 97 E CB -0.242 29.484 29.700 0.044 0.000 0.788 97 E HN 0.471 nan 8.360 nan 0.000 0.461 98 K N 1.635 122.072 120.400 0.063 0.000 2.402 98 K HA 0.191 4.514 4.320 0.004 0.000 0.279 98 K C -0.520 176.128 176.600 0.081 0.000 1.082 98 K CA 0.373 56.698 56.287 0.064 0.000 1.080 98 K CB 0.501 33.038 32.500 0.062 0.000 0.899 98 K HN 0.210 nan 8.250 nan 0.000 0.469 99 I N 1.344 121.961 120.570 0.079 0.000 2.802 99 I HA 0.165 4.338 4.170 0.004 0.000 0.298 99 I C -1.445 174.732 176.117 0.100 0.000 1.176 99 I CA -0.581 60.777 61.300 0.096 0.000 1.025 99 I CB 2.245 40.295 38.000 0.085 0.000 1.243 99 I HN 0.610 nan 8.210 nan 0.000 0.424 100 E N 7.793 128.077 120.200 0.140 0.000 2.325 100 E HA 0.371 4.724 4.350 0.004 0.000 0.248 100 E C -1.353 175.352 176.600 0.176 0.000 0.912 100 E CA -0.518 55.974 56.400 0.153 0.000 0.782 100 E CB 1.136 30.938 29.700 0.169 0.000 1.264 100 E HN 0.499 nan 8.360 nan 0.000 0.417 101 I N 4.411 125.041 120.570 0.100 0.000 2.241 101 I HA 0.166 4.339 4.170 0.004 0.000 0.294 101 I C 1.106 177.262 176.117 0.064 0.000 1.145 101 I CA -0.047 61.282 61.300 0.048 0.000 1.261 101 I CB 0.764 38.774 38.000 0.016 0.000 1.475 101 I HN 0.547 nan 8.210 nan 0.000 0.533 102 A N 4.156 127.044 122.820 0.113 0.000 2.067 102 A HA 0.083 4.405 4.320 0.004 0.000 0.217 102 A C 1.047 178.663 177.584 0.053 0.000 1.156 102 A CA 0.672 52.780 52.037 0.119 0.000 0.683 102 A CB 0.172 19.314 19.000 0.238 0.000 0.808 102 A HN 0.610 nan 8.150 nan 0.000 0.455 103 S N -2.751 112.942 115.700 -0.012 0.000 2.587 103 S HA 0.370 4.843 4.470 0.004 0.000 0.269 103 S C 0.486 175.003 174.600 -0.139 0.000 1.154 103 S CA -0.137 58.037 58.200 -0.043 0.000 0.824 103 S CB 0.256 63.436 63.200 -0.033 0.000 1.118 103 S HN 0.384 nan 8.310 nan 0.000 0.462 104 I N 1.478 122.008 120.570 -0.066 0.000 2.381 104 I HA -0.204 3.968 4.170 0.004 0.000 0.255 104 I C 0.732 176.578 176.117 -0.450 0.000 1.140 104 I CA 2.444 63.712 61.300 -0.054 0.000 1.404 104 I CB 0.037 38.184 38.000 0.245 0.000 1.075 104 I HN 0.759 nan 8.210 nan 0.000 0.433 105 D N -1.257 118.798 120.400 -0.576 0.000 2.513 105 D HA 0.194 4.837 4.640 0.004 0.000 0.222 105 D C -0.204 175.483 176.300 -1.021 0.000 1.210 105 D CA -0.192 53.174 54.000 -1.057 0.000 0.825 105 D CB 0.052 40.549 40.800 -0.505 0.000 1.037 105 D HN 0.347 nan 8.370 nan 0.000 0.506 106 E N -0.259 119.493 120.200 -0.747 0.000 2.366 106 E HA 0.774 5.127 4.350 0.004 0.000 0.278 106 E C -1.521 174.846 176.600 -0.388 0.000 0.923 106 E CA -1.217 54.838 56.400 -0.575 0.000 0.761 106 E CB 2.586 32.196 29.700 -0.151 0.000 1.231 106 E HN 0.150 nan 8.360 nan 0.000 0.443 107 A N 1.794 124.374 122.820 -0.400 0.000 2.547 107 A HA 0.494 4.816 4.320 0.004 0.000 0.298 107 A C -2.068 175.464 177.584 -0.087 0.000 1.062 107 A CA -0.757 51.199 52.037 -0.134 0.000 0.748 107 A CB 0.488 19.408 19.000 -0.133 0.000 1.288 107 A HN 0.495 nan 8.150 nan 0.000 0.396 108 Y N 1.748 122.145 120.300 0.162 0.000 2.313 108 Y HA 0.576 5.128 4.550 0.004 0.000 0.332 108 Y C 0.299 176.268 175.900 0.115 0.000 1.071 108 Y CA -0.467 57.758 58.100 0.208 0.000 1.169 108 Y CB 1.349 39.932 38.460 0.205 0.000 1.192 108 Y HN 0.525 nan 8.280 nan 0.000 0.487 109 L N 4.181 125.548 121.223 0.240 0.000 2.294 109 L HA 0.250 4.593 4.340 0.004 0.000 0.283 109 L C -0.224 176.749 176.870 0.171 0.000 1.015 109 L CA -0.532 54.407 54.840 0.165 0.000 0.831 109 L CB 1.217 43.338 42.059 0.103 0.000 1.217 109 L HN 0.670 nan 8.230 nan 0.000 0.420 110 D N 5.578 126.068 120.400 0.149 0.000 2.435 110 D HA 0.073 4.715 4.640 0.004 0.000 0.230 110 D C 0.920 177.284 176.300 0.106 0.000 1.215 110 D CA -0.334 53.742 54.000 0.126 0.000 0.947 110 D CB 0.845 41.706 40.800 0.102 0.000 1.048 110 D HN 0.398 nan 8.370 nan 0.000 0.512 111 I N 0.833 121.470 120.570 0.111 0.000 3.749 111 I HA -0.010 4.163 4.170 0.004 0.000 0.314 111 I C 1.481 177.641 176.117 0.072 0.000 1.278 111 I CA -0.173 61.185 61.300 0.097 0.000 1.158 111 I CB -1.205 36.861 38.000 0.110 0.000 1.018 111 I HN 0.050 nan 8.210 nan 0.000 0.435 112 S N 2.021 117.760 115.700 0.065 0.000 2.448 112 S HA -0.207 4.265 4.470 0.004 0.000 0.247 112 S C 1.231 175.847 174.600 0.027 0.000 1.033 112 S CA 2.084 60.308 58.200 0.041 0.000 1.003 112 S CB -0.112 63.112 63.200 0.039 0.000 0.786 112 S HN 0.610 nan 8.310 nan 0.000 0.495 113 D N 0.051 120.471 120.400 0.034 0.000 2.716 113 D HA 0.116 4.758 4.640 0.004 0.000 0.273 113 D C 0.337 176.652 176.300 0.026 0.000 1.024 113 D CA 0.503 54.518 54.000 0.024 0.000 0.944 113 D CB -0.173 40.641 40.800 0.023 0.000 1.186 113 D HN 0.101 nan 8.370 nan 0.000 0.485 114 K N 1.369 121.791 120.400 0.037 0.000 2.081 114 K HA 0.350 4.672 4.320 0.004 0.000 0.230 114 K C -0.792 175.837 176.600 0.047 0.000 1.199 114 K CA -0.021 56.289 56.287 0.038 0.000 1.130 114 K CB -0.136 32.394 32.500 0.048 0.000 1.386 114 K HN -0.165 nan 8.250 nan 0.000 0.280 115 V N 0.659 120.594 119.914 0.035 0.000 3.068 115 V HA -0.163 3.960 4.120 0.004 0.000 0.441 115 V C -0.486 175.623 176.094 0.025 0.000 0.682 115 V CA -0.195 62.127 62.300 0.037 0.000 1.972 115 V CB -0.729 31.129 31.823 0.059 0.000 2.455 115 V HN 0.658 nan 8.190 nan 0.000 0.490 116 R N 3.940 124.442 120.500 0.004 0.000 2.528 116 R HA 0.722 5.065 4.340 0.004 0.000 0.271 116 R C -0.145 176.136 176.300 -0.033 0.000 1.056 116 R CA 0.888 56.971 56.100 -0.027 0.000 1.117 116 R CB 1.095 31.378 30.300 -0.028 0.000 1.085 116 R HN 1.306 nan 8.270 nan 0.000 0.530 117 D N 1.146 121.490 120.400 -0.095 0.000 10.596 117 D HA -0.193 4.450 4.640 0.004 0.000 0.311 117 D C -0.750 175.543 176.300 -0.011 0.000 3.078 117 D CA 0.446 54.397 54.000 -0.081 0.000 2.776 117 D CB -0.632 40.164 40.800 -0.007 0.000 1.186 117 D HN 0.478 nan 8.370 nan 0.000 0.919 118 Y N 2.480 122.809 120.300 0.048 0.000 2.243 118 Y HA 0.089 4.641 4.550 0.004 0.000 0.293 118 Y C 2.591 178.543 175.900 0.087 0.000 1.124 118 Y CA 1.564 59.703 58.100 0.065 0.000 1.159 118 Y CB -0.430 38.056 38.460 0.042 0.000 1.008 118 Y HN 0.624 nan 8.280 nan 0.000 0.527 119 R N 0.858 121.495 120.500 0.227 0.000 2.303 119 R HA -0.198 4.145 4.340 0.004 0.000 0.225 119 R C 1.471 177.871 176.300 0.167 0.000 1.114 119 R CA 1.689 57.883 56.100 0.157 0.000 1.007 119 R CB -0.087 30.271 30.300 0.097 0.000 0.861 119 R HN 0.453 nan 8.270 nan 0.000 0.471 120 E N -1.120 119.172 120.200 0.154 0.000 2.372 120 E HA 0.120 4.473 4.350 0.004 0.000 0.201 120 E C 1.480 178.162 176.600 0.137 0.000 0.938 120 E CA 0.480 56.953 56.400 0.122 0.000 0.944 120 E CB 0.323 30.068 29.700 0.076 0.000 0.937 120 E HN 0.408 nan 8.360 nan 0.000 0.495 121 A N 0.157 123.084 122.820 0.178 0.000 2.016 121 A HA -0.117 4.205 4.320 0.004 0.000 0.217 121 A C 1.741 179.438 177.584 0.188 0.000 1.162 121 A CA 0.587 52.733 52.037 0.180 0.000 0.662 121 A CB -0.542 18.593 19.000 0.226 0.000 0.812 121 A HN 0.493 nan 8.150 nan 0.000 0.450 122 Y N 1.050 121.413 120.300 0.105 0.000 2.616 122 Y HA -0.047 4.507 4.550 0.005 0.000 0.296 122 Y C 1.678 177.608 175.900 0.051 0.000 1.154 122 Y CA 1.239 59.379 58.100 0.068 0.000 1.325 122 Y CB -0.105 38.386 38.460 0.053 0.000 1.007 122 Y HN 0.335 nan 8.280 nan 0.000 0.542 123 N N -0.276 118.406 118.700 -0.030 0.000 2.432 123 N HA -0.062 4.681 4.740 0.004 0.000 0.174 123 N C 1.745 177.210 175.510 -0.075 0.000 1.037 123 N CA 0.745 53.734 53.050 -0.102 0.000 0.892 123 N CB -0.240 38.259 38.487 0.020 0.000 1.049 123 N HN 0.419 nan 8.380 nan 0.000 0.442 124 L N 1.363 122.588 121.223 0.003 0.000 2.131 124 L HA -0.009 4.333 4.340 0.004 0.000 0.210 124 L C 2.026 178.890 176.870 -0.010 0.000 1.092 124 L CA 1.458 56.335 54.840 0.061 0.000 0.759 124 L CB -0.549 41.579 42.059 0.115 0.000 0.903 124 L HN 0.107 nan 8.230 nan 0.000 0.435 125 G N -0.820 107.927 108.800 -0.088 0.000 2.448 125 G HA2 -0.174 3.789 3.960 0.004 0.000 0.218 125 G HA3 -0.174 3.789 3.960 0.004 0.000 0.218 125 G C 1.482 176.254 174.900 -0.212 0.000 1.135 125 G CA 0.690 45.700 45.100 -0.150 0.000 0.784 125 G HN 0.394 nan 8.290 nan 0.000 0.543 126 L N -0.130 120.937 121.223 -0.261 0.000 2.341 126 L HA 0.131 4.473 4.340 0.004 0.000 0.214 126 L C 2.707 179.502 176.870 -0.126 0.000 1.115 126 L CA 0.587 55.287 54.840 -0.233 0.000 0.820 126 L CB -0.072 41.822 42.059 -0.276 0.000 0.944 126 L HN 0.226 nan 8.230 nan 0.000 0.452 127 E N 0.383 120.541 120.200 -0.071 0.000 2.008 127 E HA -0.178 4.174 4.350 0.004 0.000 0.191 127 E C 2.266 178.841 176.600 -0.042 0.000 0.986 127 E CA 1.247 57.657 56.400 0.018 0.000 0.807 127 E CB -0.139 29.663 29.700 0.171 0.000 0.766 127 E HN 0.379 nan 8.360 nan 0.000 0.450 128 I N 1.541 121.998 120.570 -0.188 0.000 2.087 128 I HA -0.357 3.815 4.170 0.004 0.000 0.240 128 I C 2.652 178.628 176.117 -0.234 0.000 1.054 128 I CA 1.433 62.489 61.300 -0.408 0.000 1.311 128 I CB -0.373 37.307 38.000 -0.533 0.000 1.024 128 I HN 0.060 nan 8.210 nan 0.000 0.402 129 K N 0.406 120.688 120.400 -0.196 0.000 2.127 129 K HA -0.283 4.039 4.320 0.004 0.000 0.208 129 K C 1.850 178.371 176.600 -0.131 0.000 1.047 129 K CA 2.258 58.447 56.287 -0.162 0.000 0.927 129 K CB -0.229 32.183 32.500 -0.148 0.000 0.716 129 K HN 0.232 nan 8.250 nan 0.000 0.450 130 N N 0.298 118.936 118.700 -0.103 0.000 2.376 130 N HA -0.069 4.674 4.740 0.004 0.000 0.177 130 N C 1.385 176.862 175.510 -0.056 0.000 1.024 130 N CA 0.892 53.900 53.050 -0.070 0.000 0.893 130 N CB 0.254 38.712 38.487 -0.048 0.000 0.980 130 N HN 0.056 nan 8.380 nan 0.000 0.439 131 K N -0.214 120.155 120.400 -0.052 0.000 2.284 131 K HA 0.212 4.535 4.320 0.004 0.000 0.198 131 K C 1.353 177.917 176.600 -0.061 0.000 1.048 131 K CA 0.292 56.565 56.287 -0.023 0.000 0.987 131 K CB 0.248 32.781 32.500 0.055 0.000 0.800 131 K HN 0.141 nan 8.250 nan 0.000 0.486 132 I N 1.189 121.687 120.570 -0.119 0.000 2.546 132 I HA -0.180 3.993 4.170 0.004 0.000 0.255 132 I C 1.982 178.009 176.117 -0.150 0.000 1.163 132 I CA 0.619 61.822 61.300 -0.162 0.000 1.457 132 I CB -0.163 37.682 38.000 -0.257 0.000 1.092 132 I HN 0.219 nan 8.210 nan 0.000 0.434 133 L N 0.718 121.867 121.223 -0.124 0.000 2.162 133 L HA -0.036 4.307 4.340 0.004 0.000 0.205 133 L C 2.356 179.186 176.870 -0.066 0.000 1.086 133 L CA 1.694 56.474 54.840 -0.100 0.000 0.778 133 L CB -0.556 41.449 42.059 -0.090 0.000 0.928 133 L HN 0.085 nan 8.230 nan 0.000 0.446 134 E N -0.217 119.951 120.200 -0.054 0.000 2.072 134 E HA -0.174 4.179 4.350 0.004 0.000 0.190 134 E C 1.411 177.994 176.600 -0.028 0.000 0.982 134 E CA 0.863 57.243 56.400 -0.033 0.000 0.803 134 E CB 0.201 29.888 29.700 -0.022 0.000 0.755 134 E HN 0.433 nan 8.360 nan 0.000 0.453 135 K N -0.233 120.148 120.400 -0.033 0.000 2.372 135 K HA 0.047 4.370 4.320 0.004 0.000 0.200 135 K C 0.484 177.064 176.600 -0.033 0.000 1.022 135 K CA 0.123 56.395 56.287 -0.024 0.000 1.125 135 K CB 0.683 33.176 32.500 -0.012 0.000 0.855 135 K HN -0.036 nan 8.250 nan 0.000 0.524 136 E N -0.536 119.633 120.200 -0.051 0.000 2.552 136 E HA 0.026 4.378 4.350 0.004 0.000 0.189 136 E C -0.467 176.099 176.600 -0.055 0.000 0.970 136 E CA 0.120 56.487 56.400 -0.054 0.000 1.571 136 E CB 0.859 30.509 29.700 -0.082 0.000 2.223 136 E HN -0.061 nan 8.360 nan 0.000 1.018 137 K N 0.232 120.592 120.400 -0.067 0.000 3.251 137 K HA -0.162 4.160 4.320 0.004 0.000 0.282 137 K C -0.498 176.054 176.600 -0.079 0.000 1.201 137 K CA 0.453 56.705 56.287 -0.058 0.000 0.827 137 K CB -2.378 30.106 32.500 -0.027 0.000 1.286 137 K HN 0.133 nan 8.250 nan 0.000 0.503 138 I N 1.005 121.493 120.570 -0.137 0.000 2.406 138 I HA 0.171 4.343 4.170 0.004 0.000 0.290 138 I C 0.659 176.641 176.117 -0.225 0.000 0.999 138 I CA -0.394 60.791 61.300 -0.191 0.000 1.124 138 I CB 1.816 39.641 38.000 -0.292 0.000 1.289 138 I HN 0.155 nan 8.210 nan 0.000 0.441 139 T N 4.633 119.056 114.554 -0.218 0.000 2.743 139 T HA 0.702 5.054 4.350 0.004 0.000 0.293 139 T C 0.015 174.581 174.700 -0.222 0.000 0.945 139 T CA -0.647 61.334 62.100 -0.199 0.000 1.030 139 T CB 0.876 69.649 68.868 -0.158 0.000 0.912 139 T HN 0.466 nan 8.240 nan 0.000 0.483 140 V N 0.677 120.474 119.914 -0.194 0.000 3.204 140 V HA 0.933 5.056 4.120 0.004 0.000 0.316 140 V C -0.362 175.658 176.094 -0.124 0.000 1.160 140 V CA -0.869 61.341 62.300 -0.150 0.000 1.044 140 V CB 1.837 33.578 31.823 -0.137 0.000 1.136 140 V HN 0.928 nan 8.190 nan 0.000 0.455 141 T N 0.889 115.378 114.554 -0.110 0.000 2.881 141 T HA 0.663 5.016 4.350 0.004 0.000 0.290 141 T C -0.802 173.838 174.700 -0.099 0.000 1.000 141 T CA -0.316 61.735 62.100 -0.081 0.000 0.978 141 T CB 1.534 70.379 68.868 -0.037 0.000 0.997 141 T HN 0.744 nan 8.240 nan 0.000 0.443 142 V N 2.300 122.177 119.914 -0.062 0.000 2.435 142 V HA 0.827 4.950 4.120 0.004 0.000 0.290 142 V C 0.630 176.751 176.094 0.044 0.000 1.030 142 V CA -0.614 61.658 62.300 -0.047 0.000 0.881 142 V CB 1.756 33.539 31.823 -0.067 0.000 0.983 142 V HN 1.037 nan 8.190 nan 0.000 0.445 143 G N 4.212 113.073 108.800 0.101 0.000 2.452 143 G HA2 0.810 4.773 3.960 0.004 0.000 0.324 143 G HA3 0.810 4.773 3.960 0.004 0.000 0.324 143 G C -1.171 173.824 174.900 0.158 0.000 1.214 143 G CA -0.551 44.638 45.100 0.148 0.000 0.947 143 G HN 0.600 nan 8.290 nan 0.000 0.478 144 I N 0.624 121.268 120.570 0.124 0.000 2.647 144 I HA 0.746 4.918 4.170 0.004 0.000 0.295 144 I C -0.009 176.157 176.117 0.082 0.000 1.078 144 I CA -0.685 60.700 61.300 0.142 0.000 1.048 144 I CB 2.396 40.492 38.000 0.160 0.000 1.239 144 I HN 0.596 nan 8.210 nan 0.000 0.421 145 S N 2.356 118.183 115.700 0.212 0.000 2.690 145 S HA 0.205 4.678 4.470 0.004 0.000 0.264 145 S C 0.101 174.887 174.600 0.311 0.000 1.040 145 S CA -0.719 57.618 58.200 0.228 0.000 0.869 145 S CB 1.046 64.328 63.200 0.136 0.000 1.132 145 S HN 0.748 nan 8.310 nan 0.000 0.474 146 K N 1.154 121.720 120.400 0.277 0.000 1.965 146 K HA -0.107 4.216 4.320 0.004 0.000 0.220 146 K C 0.549 177.265 176.600 0.193 0.000 1.046 146 K CA 1.674 58.082 56.287 0.201 0.000 0.974 146 K CB -1.089 31.493 32.500 0.138 0.000 0.738 146 K HN 0.599 nan 8.250 nan 0.000 0.444 147 N N 0.989 119.812 118.700 0.204 0.000 2.327 147 N HA 0.065 4.807 4.740 0.004 0.000 0.257 147 N C 0.496 176.095 175.510 0.148 0.000 1.281 147 N CA -0.493 52.696 53.050 0.232 0.000 0.942 147 N CB 0.402 39.024 38.487 0.225 0.000 1.199 147 N HN 0.072 nan 8.380 nan 0.000 0.532 148 K N -0.367 120.084 120.400 0.084 0.000 2.186 148 K HA 0.041 4.364 4.320 0.004 0.000 0.202 148 K C 1.535 178.097 176.600 -0.063 0.000 1.052 148 K CA 0.493 56.760 56.287 -0.033 0.000 0.965 148 K CB -0.213 32.043 32.500 -0.407 0.000 0.746 148 K HN 0.222 nan 8.250 nan 0.000 0.457 149 V N 0.911 120.647 119.914 -0.296 0.000 2.343 149 V HA -0.211 3.911 4.120 0.004 0.000 0.247 149 V C 1.925 177.791 176.094 -0.380 0.000 1.051 149 V CA 1.743 63.812 62.300 -0.385 0.000 1.036 149 V CB -0.510 30.925 31.823 -0.648 0.000 0.654 149 V HN 0.138 nan 8.190 nan 0.000 0.451 150 F N 0.367 120.203 119.950 -0.190 0.000 2.367 150 F HA 0.084 4.614 4.527 0.004 0.000 0.298 150 F C 2.343 178.113 175.800 -0.049 0.000 1.094 150 F CA 0.926 58.860 58.000 -0.110 0.000 1.409 150 F CB -0.562 38.381 39.000 -0.094 0.000 1.064 150 F HN 0.067 nan 8.300 nan 0.000 0.528 151 A N 0.057 122.960 122.820 0.139 0.000 1.930 151 A HA -0.221 4.102 4.320 0.004 0.000 0.217 151 A C 2.130 179.758 177.584 0.074 0.000 1.175 151 A CA 1.901 54.037 52.037 0.165 0.000 0.627 151 A CB -0.539 18.621 19.000 0.267 0.000 0.815 151 A HN 0.278 nan 8.150 nan 0.000 0.443 152 K N 0.344 120.651 120.400 -0.154 0.000 1.973 152 K HA -0.031 4.292 4.320 0.004 0.000 0.210 152 K C 1.619 178.132 176.600 -0.145 0.000 1.045 152 K CA 1.803 57.811 56.287 -0.465 0.000 0.937 152 K CB -0.654 31.500 32.500 -0.577 0.000 0.721 152 K HN 0.399 nan 8.250 nan 0.000 0.438 153 I N 1.169 121.644 120.570 -0.158 0.000 2.181 153 I HA -0.365 3.807 4.170 0.004 0.000 0.247 153 I C 2.362 178.476 176.117 -0.005 0.000 1.081 153 I CA 1.478 62.713 61.300 -0.109 0.000 1.340 153 I CB -0.550 37.328 38.000 -0.203 0.000 1.036 153 I HN 0.376 nan 8.210 nan 0.000 0.417 154 A N 0.621 123.466 122.820 0.042 0.000 1.908 154 A HA -0.205 4.117 4.320 0.004 0.000 0.218 154 A C 2.548 180.177 177.584 0.075 0.000 1.181 154 A CA 2.086 54.162 52.037 0.066 0.000 0.627 154 A CB -0.839 18.208 19.000 0.080 0.000 0.818 154 A HN 0.468 nan 8.150 nan 0.000 0.445 155 A N -0.080 122.811 122.820 0.117 0.000 1.898 155 A HA -0.154 4.169 4.320 0.004 0.000 0.216 155 A C 1.757 179.400 177.584 0.098 0.000 1.181 155 A CA 1.680 53.799 52.037 0.138 0.000 0.620 155 A CB -0.574 18.594 19.000 0.281 0.000 0.819 155 A HN 0.477 nan 8.150 nan 0.000 0.442 156 D N 0.108 120.554 120.400 0.077 0.000 2.158 156 D HA -0.174 4.468 4.640 0.004 0.000 0.197 156 D C 1.832 178.161 176.300 0.048 0.000 0.995 156 D CA 1.582 55.614 54.000 0.053 0.000 0.846 156 D CB -0.348 40.460 40.800 0.012 0.000 0.941 156 D HN 0.551 nan 8.370 nan 0.000 0.456 157 M N -0.411 119.212 119.600 0.039 0.000 2.595 157 M HA 0.119 4.602 4.480 0.004 0.000 0.248 157 M C 1.744 178.064 176.300 0.035 0.000 1.119 157 M CA 0.431 55.750 55.300 0.032 0.000 1.079 157 M CB 0.404 33.019 32.600 0.024 0.000 1.472 157 M HN -0.060 nan 8.290 nan 0.000 0.501 158 A N 0.861 123.706 122.820 0.042 0.000 2.192 158 A HA 0.114 4.436 4.320 0.004 0.000 0.208 158 A C 0.852 178.450 177.584 0.024 0.000 1.220 158 A CA -0.331 51.725 52.037 0.032 0.000 0.900 158 A CB 0.119 19.142 19.000 0.038 0.000 0.937 158 A HN 0.427 nan 8.150 nan 0.000 0.487 159 K N 1.590 122.016 120.400 0.044 0.000 2.440 159 K HA 0.276 4.598 4.320 0.004 0.000 0.270 159 K C -2.682 173.931 176.600 0.022 0.000 0.980 159 K CA -0.853 55.459 56.287 0.041 0.000 0.953 159 K CB 0.085 32.649 32.500 0.107 0.000 0.925 159 K HN 0.116 nan 8.250 nan 0.000 0.497 160 P HA 0.093 nan 4.420 nan 0.000 0.290 160 P C -0.637 176.564 177.300 -0.165 0.000 1.283 160 P CA -0.451 62.527 63.100 -0.204 0.000 0.869 160 P CB 0.902 32.212 31.700 -0.650 0.000 1.100 161 N N -0.426 118.201 118.700 -0.121 0.000 2.747 161 N HA -0.115 4.628 4.740 0.004 0.000 0.249 161 N C 0.125 175.595 175.510 -0.066 0.000 1.107 161 N CA 1.238 54.227 53.050 -0.101 0.000 0.707 161 N CB -1.293 37.133 38.487 -0.102 0.000 1.054 161 N HN 0.757 nan 8.380 nan 0.000 0.555 162 G N 0.078 108.851 108.800 -0.046 0.000 2.753 162 G HA2 0.778 4.741 3.960 0.004 0.000 0.285 162 G HA3 0.778 4.741 3.960 0.004 0.000 0.285 162 G C -0.485 174.419 174.900 0.006 0.000 1.344 162 G CA -0.382 44.711 45.100 -0.011 0.000 1.050 162 G HN 0.339 nan 8.290 nan 0.000 0.532 163 I N -0.935 119.668 120.570 0.054 0.000 2.743 163 I HA 0.635 4.808 4.170 0.004 0.000 0.292 163 I C -1.487 174.719 176.117 0.149 0.000 1.343 163 I CA -0.850 60.509 61.300 0.098 0.000 1.038 163 I CB 2.278 40.343 38.000 0.108 0.000 1.311 163 I HN 0.573 nan 8.210 nan 0.000 0.426 164 K N 5.256 125.735 120.400 0.132 0.000 2.480 164 K HA 0.817 5.140 4.320 0.004 0.000 0.258 164 K C -2.156 174.484 176.600 0.067 0.000 0.990 164 K CA -0.664 55.672 56.287 0.081 0.000 0.857 164 K CB 2.335 34.864 32.500 0.048 0.000 1.384 164 K HN 0.350 nan 8.250 nan 0.000 0.446 165 V N 3.964 123.857 119.914 -0.035 0.000 2.610 165 V HA 0.557 4.680 4.120 0.004 0.000 0.298 165 V C -1.709 174.243 176.094 -0.236 0.000 1.067 165 V CA -0.471 61.738 62.300 -0.152 0.000 0.894 165 V CB 1.280 32.996 31.823 -0.179 0.000 1.015 165 V HN 0.749 nan 8.190 nan 0.000 0.432 166 I N 6.855 127.265 120.570 -0.268 0.000 2.388 166 I HA 0.353 4.525 4.170 0.004 0.000 0.281 166 I C 0.237 176.140 176.117 -0.356 0.000 1.046 166 I CA -0.510 60.659 61.300 -0.217 0.000 1.187 166 I CB 1.131 39.101 38.000 -0.051 0.000 1.351 166 I HN 0.870 nan 8.210 nan 0.000 0.472 167 D N 2.736 122.918 120.400 -0.364 0.000 2.352 167 D HA -0.028 4.615 4.640 0.004 0.000 0.238 167 D C 0.569 176.860 176.300 -0.015 0.000 1.286 167 D CA -0.237 53.654 54.000 -0.182 0.000 0.923 167 D CB 0.813 41.594 40.800 -0.032 0.000 1.146 167 D HN 0.327 nan 8.370 nan 0.000 0.471 168 D N -1.242 119.231 120.400 0.121 0.000 2.218 168 D HA -0.153 4.489 4.640 0.004 0.000 0.204 168 D C 1.592 177.866 176.300 -0.043 0.000 0.976 168 D CA 1.204 55.218 54.000 0.023 0.000 0.853 168 D CB -0.168 40.661 40.800 0.048 0.000 0.939 168 D HN 0.715 nan 8.370 nan 0.000 0.481 169 E N 0.759 120.942 120.200 -0.028 0.000 2.046 169 E HA -0.209 4.143 4.350 0.004 0.000 0.190 169 E C 1.914 178.471 176.600 -0.071 0.000 0.982 169 E CA 0.844 57.218 56.400 -0.043 0.000 0.800 169 E CB 0.017 29.701 29.700 -0.027 0.000 0.756 169 E HN 0.248 nan 8.360 nan 0.000 0.449 170 E N -0.038 120.112 120.200 -0.083 0.000 2.110 170 E HA -0.155 4.198 4.350 0.004 0.000 0.193 170 E C 2.006 178.517 176.600 -0.148 0.000 0.988 170 E CA 1.245 57.591 56.400 -0.091 0.000 0.804 170 E CB 0.160 29.809 29.700 -0.086 0.000 0.745 170 E HN 0.196 nan 8.360 nan 0.000 0.458 171 V N 1.179 120.940 119.914 -0.257 0.000 2.982 171 V HA -0.229 3.893 4.120 0.004 0.000 0.265 171 V C 1.806 177.683 176.094 -0.363 0.000 1.122 171 V CA 1.696 63.677 62.300 -0.531 0.000 1.143 171 V CB -0.429 31.038 31.823 -0.593 0.000 0.726 171 V HN 0.224 nan 8.190 nan 0.000 0.507 172 K N -0.451 119.838 120.400 -0.185 0.000 2.335 172 K HA 0.113 4.436 4.320 0.004 0.000 0.195 172 K C 2.277 178.840 176.600 -0.061 0.000 1.058 172 K CA -0.047 56.175 56.287 -0.108 0.000 0.988 172 K CB 0.121 32.575 32.500 -0.078 0.000 0.880 172 K HN 0.268 nan 8.250 nan 0.000 0.513 173 R N 1.365 121.830 120.500 -0.057 0.000 2.093 173 R HA 0.038 4.381 4.340 0.004 0.000 0.224 173 R C 1.939 178.237 176.300 -0.002 0.000 1.101 173 R CA 0.809 56.893 56.100 -0.026 0.000 0.979 173 R CB 0.004 30.288 30.300 -0.027 0.000 0.877 173 R HN 0.086 nan 8.270 nan 0.000 0.441 174 L N 0.601 121.833 121.223 0.014 0.000 2.131 174 L HA -0.093 4.249 4.340 0.004 0.000 0.206 174 L C 2.290 179.222 176.870 0.103 0.000 1.087 174 L CA 0.285 55.172 54.840 0.078 0.000 0.767 174 L CB -0.235 41.924 42.059 0.167 0.000 0.917 174 L HN 0.180 nan 8.230 nan 0.000 0.441 175 I N 0.908 121.534 120.570 0.093 0.000 2.236 175 I HA -0.306 3.866 4.170 0.004 0.000 0.249 175 I C 2.593 178.740 176.117 0.050 0.000 1.102 175 I CA 1.801 63.162 61.300 0.101 0.000 1.365 175 I CB -0.836 37.192 38.000 0.047 0.000 1.051 175 I HN 0.481 nan 8.210 nan 0.000 0.420 176 R N -0.126 120.391 120.500 0.027 0.000 2.290 176 R HA 0.123 4.466 4.340 0.004 0.000 0.197 176 R C 1.540 177.849 176.300 0.014 0.000 0.913 176 R CA 0.370 56.479 56.100 0.015 0.000 1.040 176 R CB 0.071 30.373 30.300 0.004 0.000 0.992 176 R HN 0.286 nan 8.270 nan 0.000 0.500 177 E N 0.622 120.835 120.200 0.021 0.000 2.288 177 E HA 0.070 4.423 4.350 0.004 0.000 0.200 177 E C -0.225 176.386 176.600 0.019 0.000 0.880 177 E CA -0.374 56.036 56.400 0.016 0.000 0.971 177 E CB 0.269 29.976 29.700 0.012 0.000 0.954 177 E HN 0.064 nan 8.360 nan 0.000 0.489 178 L N 3.824 125.067 121.223 0.033 0.000 2.700 178 L HA -0.033 4.310 4.340 0.004 0.000 0.272 178 L C -0.013 176.861 176.870 0.006 0.000 1.176 178 L CA 0.533 55.387 54.840 0.024 0.000 0.961 178 L CB -0.250 41.835 42.059 0.043 0.000 1.249 178 L HN -0.027 nan 8.230 nan 0.000 0.487 179 D N 4.326 124.724 120.400 -0.002 0.000 2.658 179 D HA -0.180 4.462 4.640 0.004 0.000 0.230 179 D C 1.375 177.666 176.300 -0.016 0.000 1.118 179 D CA 0.183 54.178 54.000 -0.007 0.000 0.848 179 D CB 0.731 41.526 40.800 -0.008 0.000 1.160 179 D HN 0.658 nan 8.370 nan 0.000 0.497 180 I N 3.894 124.456 120.570 -0.013 0.000 2.567 180 I HA -0.223 3.950 4.170 0.004 0.000 0.257 180 I C 1.978 178.083 176.117 -0.020 0.000 1.184 180 I CA 0.982 62.271 61.300 -0.019 0.000 1.451 180 I CB -0.654 37.341 38.000 -0.008 0.000 1.089 180 I HN 0.420 nan 8.210 nan 0.000 0.441 181 A N -0.391 122.420 122.820 -0.016 0.000 2.209 181 A HA -0.130 4.193 4.320 0.004 0.000 0.212 181 A C 1.732 179.302 177.584 -0.023 0.000 1.158 181 A CA 1.118 53.146 52.037 -0.015 0.000 0.742 181 A CB -0.349 18.644 19.000 -0.011 0.000 0.790 181 A HN 0.385 nan 8.150 nan 0.000 0.472 182 D N -0.530 119.850 120.400 -0.034 0.000 2.301 182 D HA 0.075 4.717 4.640 0.004 0.000 0.206 182 D C 0.449 176.705 176.300 -0.073 0.000 0.979 182 D CA 0.286 54.258 54.000 -0.046 0.000 0.874 182 D CB -0.031 40.741 40.800 -0.046 0.000 0.968 182 D HN 0.135 nan 8.370 nan 0.000 0.510 183 V N 3.835 123.700 119.914 -0.083 0.000 2.539 183 V HA -0.017 4.105 4.120 0.004 0.000 0.300 183 V C -2.062 173.997 176.094 -0.058 0.000 1.019 183 V CA -0.768 61.461 62.300 -0.118 0.000 1.160 183 V CB -0.074 31.686 31.823 -0.105 0.000 0.901 183 V HN -0.040 nan 8.190 nan 0.000 0.481 184 P HA 0.187 nan 4.420 nan 0.000 0.261 184 P C 1.009 178.325 177.300 0.027 0.000 1.183 184 P CA 1.636 64.709 63.100 -0.044 0.000 0.761 184 P CB 0.452 32.097 31.700 -0.091 0.000 0.785 185 G N 3.285 112.080 108.800 -0.008 0.000 2.307 185 G HA2 -0.174 3.789 3.960 0.004 0.000 0.210 185 G HA3 -0.174 3.789 3.960 0.004 0.000 0.210 185 G C -0.010 174.893 174.900 0.004 0.000 1.005 185 G CA -0.529 44.556 45.100 -0.025 0.000 0.634 185 G HN 0.470 nan 8.290 nan 0.000 0.496 186 I N 3.216 123.804 120.570 0.030 0.000 2.287 186 I HA 0.537 4.709 4.170 0.004 0.000 0.290 186 I C 1.212 177.330 176.117 0.002 0.000 1.069 186 I CA -0.106 61.209 61.300 0.024 0.000 1.237 186 I CB 0.010 38.030 38.000 0.034 0.000 1.418 186 I HN 0.218 nan 8.210 nan 0.000 0.481 187 G N 4.717 113.514 108.800 -0.004 0.000 2.557 187 G HA2 0.242 4.204 3.960 0.004 0.000 0.302 187 G HA3 0.242 4.204 3.960 0.004 0.000 0.302 187 G C 0.888 175.783 174.900 -0.008 0.000 1.311 187 G CA -0.487 44.607 45.100 -0.010 0.000 1.030 187 G HN 0.527 nan 8.290 nan 0.000 0.509 188 N N -0.222 118.472 118.700 -0.011 0.000 2.069 188 N HA -0.187 4.556 4.740 0.004 0.000 0.196 188 N C 2.056 177.561 175.510 -0.007 0.000 1.024 188 N CA 1.159 54.203 53.050 -0.009 0.000 0.869 188 N CB -0.267 38.214 38.487 -0.011 0.000 1.035 188 N HN 0.326 nan 8.380 nan 0.000 0.434 189 I N 1.267 121.832 120.570 -0.008 0.000 2.113 189 I HA -0.177 3.996 4.170 0.004 0.000 0.238 189 I C 1.961 178.076 176.117 -0.004 0.000 1.070 189 I CA 1.395 62.690 61.300 -0.007 0.000 1.332 189 I CB -1.485 36.509 38.000 -0.009 0.000 1.044 189 I HN 0.143 nan 8.210 nan 0.000 0.402 190 T N 1.118 115.670 114.554 -0.002 0.000 3.007 190 T HA 0.004 4.357 4.350 0.004 0.000 0.270 190 T C 1.892 176.596 174.700 0.007 0.000 1.107 190 T CA 1.040 63.143 62.100 0.004 0.000 1.118 190 T CB -0.086 68.787 68.868 0.010 0.000 0.889 190 T HN 0.435 nan 8.240 nan 0.000 0.506 191 A N 1.755 124.577 122.820 0.003 0.000 1.872 191 A HA -0.055 4.268 4.320 0.004 0.000 0.214 191 A C 2.282 179.867 177.584 0.001 0.000 1.187 191 A CA 0.940 52.979 52.037 0.002 0.000 0.614 191 A CB -0.253 18.746 19.000 -0.002 0.000 0.826 191 A HN 0.334 nan 8.150 nan 0.000 0.442 192 E N 0.886 121.085 120.200 -0.001 0.000 2.085 192 E HA -0.200 4.153 4.350 0.004 0.000 0.194 192 E C 1.680 178.280 176.600 0.000 0.000 0.994 192 E CA 1.313 57.712 56.400 -0.001 0.000 0.801 192 E CB -0.529 29.169 29.700 -0.003 0.000 0.743 192 E HN 0.636 nan 8.360 nan 0.000 0.453 193 K N 0.470 120.870 120.400 0.001 0.000 2.362 193 K HA -0.069 4.254 4.320 0.004 0.000 0.202 193 K C 1.880 178.483 176.600 0.005 0.000 1.045 193 K CA 0.652 56.940 56.287 0.001 0.000 0.936 193 K CB -0.046 32.455 32.500 0.001 0.000 0.747 193 K HN 0.167 nan 8.250 nan 0.000 0.467 194 L N -0.452 120.775 121.223 0.006 0.000 2.693 194 L HA 0.074 4.416 4.340 0.004 0.000 0.235 194 L C 1.599 178.473 176.870 0.006 0.000 1.127 194 L CA 0.145 54.990 54.840 0.009 0.000 0.914 194 L CB 0.198 42.264 42.059 0.013 0.000 1.193 194 L HN -0.040 nan 8.230 nan 0.000 0.502 195 K N 0.110 120.512 120.400 0.004 0.000 2.361 195 K HA 0.013 4.336 4.320 0.004 0.000 0.196 195 K C 1.872 178.474 176.600 0.002 0.000 1.039 195 K CA 0.446 56.735 56.287 0.002 0.000 1.001 195 K CB 0.376 32.877 32.500 0.000 0.000 0.795 195 K HN 0.124 nan 8.250 nan 0.000 0.495 196 K N 0.285 120.686 120.400 0.003 0.000 2.005 196 K HA 0.047 4.369 4.320 0.004 0.000 0.206 196 K C 1.422 178.024 176.600 0.004 0.000 1.044 196 K CA 0.862 57.151 56.287 0.002 0.000 0.942 196 K CB 0.043 32.543 32.500 0.001 0.000 0.727 196 K HN 0.047 nan 8.250 nan 0.000 0.439 197 L N 0.996 122.223 121.223 0.006 0.000 2.700 197 L HA 0.003 4.346 4.340 0.004 0.000 0.240 197 L C 0.668 177.544 176.870 0.010 0.000 1.162 197 L CA 0.306 55.151 54.840 0.009 0.000 0.874 197 L CB -0.761 41.306 42.059 0.013 0.000 1.001 197 L HN 0.459 nan 8.230 nan 0.000 0.447 198 G N 1.411 110.216 108.800 0.007 0.000 2.366 198 G HA2 -0.296 3.667 3.960 0.004 0.000 0.299 198 G HA3 -0.296 3.667 3.960 0.004 0.000 0.299 198 G C -0.066 174.839 174.900 0.008 0.000 1.020 198 G CA 0.166 45.270 45.100 0.007 0.000 1.026 198 G HN 0.381 nan 8.290 nan 0.000 0.512 199 I N -0.298 120.278 120.570 0.009 0.000 2.474 199 I HA 0.427 4.600 4.170 0.004 0.000 0.294 199 I C 0.183 176.304 176.117 0.007 0.000 1.005 199 I CA -0.992 60.314 61.300 0.011 0.000 1.113 199 I CB 1.930 39.939 38.000 0.015 0.000 1.289 199 I HN 0.039 nan 8.210 nan 0.000 0.436 200 N N 4.863 123.567 118.700 0.006 0.000 2.261 200 N HA 0.182 4.925 4.740 0.004 0.000 0.241 200 N C -1.001 174.511 175.510 0.002 0.000 1.374 200 N CA -0.154 52.898 53.050 0.003 0.000 0.802 200 N CB 0.915 39.403 38.487 0.002 0.000 1.339 200 N HN 0.478 nan 8.380 nan 0.000 0.498 201 K N 0.202 120.604 120.400 0.003 0.000 2.556 201 K HA 0.281 4.604 4.320 0.004 0.000 0.274 201 K C 0.454 177.057 176.600 0.004 0.000 0.966 201 K CA -0.605 55.685 56.287 0.004 0.000 0.865 201 K CB 1.641 34.146 32.500 0.007 0.000 1.444 201 K HN -0.123 nan 8.250 nan 0.000 0.433 202 L N 1.613 122.840 121.223 0.006 0.000 2.633 202 L HA -0.084 4.258 4.340 0.004 0.000 0.235 202 L C 1.553 178.429 176.870 0.010 0.000 1.163 202 L CA 0.683 55.524 54.840 0.001 0.000 0.859 202 L CB 0.134 42.202 42.059 0.014 0.000 0.973 202 L HN 0.431 nan 8.230 nan 0.000 0.451 203 V N -1.846 118.075 119.914 0.012 0.000 3.013 203 V HA -0.053 4.069 4.120 0.004 0.000 0.238 203 V C 1.711 177.810 176.094 0.007 0.000 1.161 203 V CA 0.751 63.056 62.300 0.009 0.000 1.170 203 V CB 0.182 32.010 31.823 0.009 0.000 0.917 203 V HN 0.311 nan 8.190 nan 0.000 0.478 204 D N 1.170 121.575 120.400 0.008 0.000 2.254 204 D HA -0.216 4.427 4.640 0.004 0.000 0.201 204 D C 2.219 178.527 176.300 0.014 0.000 0.998 204 D CA 2.147 56.153 54.000 0.009 0.000 0.885 204 D CB -0.303 40.502 40.800 0.009 0.000 0.915 204 D HN 0.756 nan 8.370 nan 0.000 0.460 205 T N -0.344 114.219 114.554 0.015 0.000 2.635 205 T HA -0.183 4.170 4.350 0.004 0.000 0.267 205 T C 2.285 177.000 174.700 0.024 0.000 1.040 205 T CA 0.831 62.946 62.100 0.025 0.000 1.156 205 T CB -0.862 68.021 68.868 0.025 0.000 0.863 205 T HN 0.199 nan 8.240 nan 0.000 0.430 206 L N 1.465 122.695 121.223 0.012 0.000 2.450 206 L HA -0.030 4.313 4.340 0.004 0.000 0.225 206 L C 1.275 178.151 176.870 0.009 0.000 1.145 206 L CA 0.841 55.683 54.840 0.004 0.000 0.801 206 L CB -0.640 41.416 42.059 -0.005 0.000 0.924 206 L HN 0.344 nan 8.230 nan 0.000 0.447 207 S N -0.155 115.553 115.700 0.014 0.000 2.438 207 S HA 0.442 4.915 4.470 0.004 0.000 0.227 207 S C 0.250 174.862 174.600 0.021 0.000 1.265 207 S CA -0.365 57.843 58.200 0.014 0.000 1.265 207 S CB 0.339 63.545 63.200 0.010 0.000 0.987 207 S HN 0.097 nan 8.310 nan 0.000 0.502 208 I N 0.073 120.662 120.570 0.031 0.000 4.031 208 I HA 0.571 4.744 4.170 0.004 0.000 0.263 208 I C -0.781 175.368 176.117 0.054 0.000 1.059 208 I CA -0.749 60.575 61.300 0.039 0.000 1.413 208 I CB 0.283 38.310 38.000 0.046 0.000 1.218 208 I HN 0.030 nan 8.210 nan 0.000 0.398 209 E N 0.289 120.534 120.200 0.074 0.000 2.314 209 E HA 0.290 4.642 4.350 0.004 0.000 0.272 209 E C -0.027 176.679 176.600 0.177 0.000 0.884 209 E CA -0.610 55.851 56.400 0.103 0.000 0.753 209 E CB 2.486 32.227 29.700 0.069 0.000 1.213 209 E HN 0.310 nan 8.360 nan 0.000 0.432 210 F N 2.649 122.602 119.950 0.005 0.000 2.026 210 F HA -0.189 4.340 4.527 0.004 0.000 0.296 210 F C 1.432 177.236 175.800 0.007 0.000 1.133 210 F CA 1.976 59.980 58.000 0.007 0.000 1.188 210 F CB -0.184 38.820 39.000 0.007 0.000 0.968 210 F HN 0.497 nan 8.300 nan 0.000 0.476 211 D N 0.024 120.431 120.400 0.012 0.000 2.191 211 D HA -0.229 4.414 4.640 0.004 0.000 0.195 211 D C 2.141 178.387 176.300 -0.090 0.000 1.003 211 D CA 1.638 55.579 54.000 -0.098 0.000 0.867 211 D CB -0.171 40.617 40.800 -0.019 0.000 0.926 211 D HN 0.145 nan 8.370 nan 0.000 0.450 212 K N 0.018 120.405 120.400 -0.022 0.000 1.965 212 K HA 0.032 4.355 4.320 0.004 0.000 0.214 212 K C 2.085 178.671 176.600 -0.024 0.000 1.042 212 K CA 0.569 56.849 56.287 -0.012 0.000 0.950 212 K CB -0.653 31.860 32.500 0.021 0.000 0.733 212 K HN 0.046 nan 8.250 nan 0.000 0.441 213 L N 1.384 122.613 121.223 0.009 0.000 1.978 213 L HA -0.331 4.012 4.340 0.004 0.000 0.218 213 L C 2.536 179.378 176.870 -0.046 0.000 1.075 213 L CA 1.956 56.805 54.840 0.015 0.000 0.767 213 L CB -0.590 41.521 42.059 0.087 0.000 0.890 213 L HN 0.371 nan 8.230 nan 0.000 0.434 214 K N 0.122 120.434 120.400 -0.147 0.000 2.293 214 K HA -0.209 4.113 4.320 0.004 0.000 0.204 214 K C 1.556 178.058 176.600 -0.163 0.000 1.045 214 K CA 1.698 57.834 56.287 -0.253 0.000 0.933 214 K CB -0.261 31.859 32.500 -0.634 0.000 0.736 214 K HN 0.461 nan 8.250 nan 0.000 0.463 215 G N 0.217 108.946 108.800 -0.119 0.000 2.986 215 G HA2 -0.008 3.955 3.960 0.004 0.000 0.213 215 G HA3 -0.008 3.955 3.960 0.004 0.000 0.213 215 G C 1.148 176.018 174.900 -0.051 0.000 1.156 215 G CA 0.002 45.053 45.100 -0.082 0.000 0.763 215 G HN 0.328 nan 8.290 nan 0.000 0.547 216 M N 0.123 119.698 119.600 -0.041 0.000 2.638 216 M HA 0.376 4.858 4.480 0.004 0.000 0.256 216 M C 1.542 177.832 176.300 -0.017 0.000 1.282 216 M CA 0.760 56.047 55.300 -0.023 0.000 1.155 216 M CB 0.475 33.067 32.600 -0.013 0.000 1.345 216 M HN 0.216 nan 8.290 nan 0.000 0.523 217 I N -2.601 117.959 120.570 -0.015 0.000 4.225 217 I HA 0.591 4.764 4.170 0.004 0.000 0.327 217 I C 0.339 176.453 176.117 -0.004 0.000 1.422 217 I CA -0.213 61.085 61.300 -0.003 0.000 1.150 217 I CB 0.557 38.567 38.000 0.017 0.000 1.192 217 I HN 0.233 nan 8.210 nan 0.000 0.440 218 G N 2.988 111.773 108.800 -0.027 0.000 2.697 218 G HA2 -0.171 3.791 3.960 0.004 0.000 0.686 218 G HA3 -0.171 3.791 3.960 0.004 0.000 0.686 218 G C 0.202 175.082 174.900 -0.034 0.000 1.179 218 G CA -0.019 45.062 45.100 -0.031 0.000 0.765 218 G HN 0.658 nan 8.290 nan 0.000 0.649 219 E N 0.590 120.756 120.200 -0.057 0.000 2.338 219 E HA 0.168 4.521 4.350 0.004 0.000 0.197 219 E C 2.364 179.011 176.600 0.079 0.000 1.007 219 E CA 1.897 58.269 56.400 -0.047 0.000 0.849 219 E CB 0.040 29.705 29.700 -0.058 0.000 0.774 219 E HN 1.265 nan 8.360 nan 0.000 0.506 220 A N 1.473 124.326 122.820 0.054 0.000 1.872 220 A HA -0.077 4.245 4.320 0.004 0.000 0.214 220 A C 2.115 179.780 177.584 0.134 0.000 1.187 220 A CA 1.433 53.514 52.037 0.073 0.000 0.614 220 A CB -0.281 18.729 19.000 0.016 0.000 0.826 220 A HN 0.084 nan 8.150 nan 0.000 0.442 221 K N 0.016 120.487 120.400 0.118 0.000 2.147 221 K HA 0.036 4.358 4.320 0.004 0.000 0.205 221 K C 1.998 178.733 176.600 0.225 0.000 1.049 221 K CA 1.273 57.670 56.287 0.183 0.000 0.936 221 K CB -0.319 32.248 32.500 0.112 0.000 0.722 221 K HN 0.459 nan 8.250 nan 0.000 0.446 222 A N 0.738 123.682 122.820 0.207 0.000 1.850 222 A HA -0.075 4.248 4.320 0.004 0.000 0.212 222 A C 1.706 179.449 177.584 0.266 0.000 1.208 222 A CA 1.005 53.200 52.037 0.265 0.000 0.609 222 A CB -0.278 18.969 19.000 0.413 0.000 0.860 222 A HN 0.026 nan 8.150 nan 0.000 0.448 223 K N -1.151 119.435 120.400 0.310 0.000 2.242 223 K HA -0.218 4.105 4.320 0.004 0.000 0.206 223 K C 1.685 178.394 176.600 0.182 0.000 1.045 223 K CA 1.918 58.329 56.287 0.207 0.000 0.930 223 K CB -0.491 32.129 32.500 0.200 0.000 0.726 223 K HN 0.727 nan 8.250 nan 0.000 0.462 224 Y N 0.629 120.982 120.300 0.089 0.000 2.222 224 Y HA 0.020 4.572 4.550 0.005 0.000 0.290 224 Y C 2.143 178.109 175.900 0.110 0.000 1.123 224 Y CA 0.723 58.880 58.100 0.096 0.000 1.120 224 Y CB -0.509 38.003 38.460 0.086 0.000 1.060 224 Y HN -0.171 nan 8.280 nan 0.000 0.508 225 L N 0.257 121.433 121.223 -0.078 0.000 1.990 225 L HA -0.280 4.063 4.340 0.004 0.000 0.213 225 L C 2.457 179.260 176.870 -0.111 0.000 1.072 225 L CA 2.015 56.745 54.840 -0.184 0.000 0.755 225 L CB -0.827 41.228 42.059 -0.006 0.000 0.889 225 L HN 0.290 nan 8.230 nan 0.000 0.432 226 I N -0.121 120.439 120.570 -0.017 0.000 2.145 226 I HA -0.379 3.794 4.170 0.004 0.000 0.244 226 I C 2.788 178.888 176.117 -0.027 0.000 1.075 226 I CA 1.858 63.150 61.300 -0.013 0.000 1.332 226 I CB -0.523 37.471 38.000 -0.009 0.000 1.033 226 I HN 0.417 nan 8.210 nan 0.000 0.410 227 S N 0.972 116.657 115.700 -0.024 0.000 2.383 227 S HA -0.112 4.360 4.470 0.004 0.000 0.227 227 S C 2.016 176.641 174.600 0.042 0.000 1.026 227 S CA 0.850 59.053 58.200 0.007 0.000 0.981 227 S CB -0.817 62.399 63.200 0.027 0.000 0.818 227 S HN 0.421 nan 8.310 nan 0.000 0.472 228 L N 1.231 122.442 121.223 -0.020 0.000 2.093 228 L HA 0.001 4.344 4.340 0.004 0.000 0.208 228 L C 3.124 180.029 176.870 0.058 0.000 1.085 228 L CA 1.071 55.923 54.840 0.019 0.000 0.755 228 L CB -0.777 41.149 42.059 -0.221 0.000 0.904 228 L HN 0.488 nan 8.230 nan 0.000 0.435 229 A N -0.049 122.771 122.820 -0.000 0.000 2.019 229 A HA -0.180 4.143 4.320 0.004 0.000 0.219 229 A C 2.169 179.761 177.584 0.013 0.000 1.164 229 A CA 1.322 53.366 52.037 0.013 0.000 0.644 229 A CB -0.366 18.630 19.000 -0.006 0.000 0.805 229 A HN 0.383 nan 8.150 nan 0.000 0.449 230 R N -1.372 119.135 120.500 0.012 0.000 2.359 230 R HA 0.065 4.407 4.340 0.004 0.000 0.231 230 R C 0.237 176.540 176.300 0.005 0.000 0.913 230 R CA 0.509 56.610 56.100 0.002 0.000 1.075 230 R CB 0.134 30.430 30.300 -0.006 0.000 1.087 230 R HN 0.424 nan 8.270 nan 0.000 0.515 231 D N 1.339 121.751 120.400 0.020 0.000 3.039 231 D HA -0.227 4.416 4.640 0.004 0.000 0.222 231 D C 0.354 176.679 176.300 0.041 0.000 1.179 231 D CA 1.367 55.366 54.000 -0.002 0.000 0.880 231 D CB -0.784 39.977 40.800 -0.064 0.000 1.115 231 D HN 0.537 nan 8.370 nan 0.000 0.416 232 E N -1.294 118.945 120.200 0.064 0.000 2.499 232 E HA 0.025 4.377 4.350 0.004 0.000 0.199 232 E C 1.299 177.950 176.600 0.084 0.000 1.016 232 E CA -0.517 55.914 56.400 0.052 0.000 0.933 232 E CB 0.014 29.723 29.700 0.014 0.000 1.050 232 E HN 0.491 nan 8.360 nan 0.000 0.462 233 Y N 2.075 122.382 120.300 0.012 0.000 2.009 233 Y HA -0.275 4.277 4.550 0.004 0.000 0.260 233 Y C 0.925 176.847 175.900 0.037 0.000 1.118 233 Y CA 2.425 60.542 58.100 0.029 0.000 1.087 233 Y CB -0.180 38.318 38.460 0.064 0.000 0.970 233 Y HN 0.124 nan 8.280 nan 0.000 0.481 234 N N 1.686 120.431 118.700 0.075 0.000 3.764 234 N HA -0.272 4.470 4.740 0.004 0.000 0.308 234 N C -0.845 174.415 175.510 -0.417 0.000 1.990 234 N CA 1.508 54.518 53.050 -0.066 0.000 2.956 234 N CB -0.274 38.202 38.487 -0.018 0.000 0.454 234 N HN 0.782 nan 8.380 nan 0.000 0.846 235 E N 3.373 123.427 120.200 -0.244 0.000 2.388 235 E HA 0.377 4.729 4.350 0.004 0.000 0.289 235 E C -2.976 173.590 176.600 -0.056 0.000 0.944 235 E CA -1.244 55.018 56.400 -0.231 0.000 0.792 235 E CB 1.846 31.331 29.700 -0.358 0.000 1.239 235 E HN 0.326 nan 8.360 nan 0.000 0.412 236 P HA 0.330 nan 4.420 nan 0.000 0.279 236 P C -0.023 177.263 177.300 -0.023 0.000 1.252 236 P CA -0.475 62.614 63.100 -0.017 0.000 0.811 236 P CB 0.917 32.609 31.700 -0.013 0.000 1.035 237 I N 2.692 123.263 120.570 0.001 0.000 2.278 237 I HA 0.102 4.275 4.170 0.004 0.000 0.300 237 I C 1.153 177.287 176.117 0.028 0.000 1.174 237 I CA -0.121 61.186 61.300 0.011 0.000 1.347 237 I CB -0.489 37.550 38.000 0.065 0.000 1.473 237 I HN 0.218 nan 8.210 nan 0.000 0.595 238 R N 2.030 122.538 120.500 0.015 0.000 2.778 238 R HA 0.463 4.805 4.340 0.004 0.000 0.277 238 R C 1.142 177.464 176.300 0.036 0.000 0.977 238 R CA -0.478 55.637 56.100 0.025 0.000 0.950 238 R CB 0.963 31.271 30.300 0.012 0.000 1.165 238 R HN 0.452 nan 8.270 nan 0.000 0.474 239 T N -0.106 114.474 114.554 0.042 0.000 2.527 239 T HA -0.349 4.003 4.350 0.004 0.000 0.258 239 T C 0.692 175.421 174.700 0.048 0.000 1.175 239 T CA 1.512 63.642 62.100 0.049 0.000 1.168 239 T CB -0.450 68.444 68.868 0.044 0.000 0.860 239 T HN 0.888 nan 8.240 nan 0.000 0.429 240 R N -0.245 120.278 120.500 0.039 0.000 1.282 240 R HA -0.088 4.254 4.340 0.004 0.000 0.415 240 R C -1.454 174.875 176.300 0.048 0.000 1.333 240 R CA 0.230 56.353 56.100 0.037 0.000 1.160 240 R CB -1.080 29.240 30.300 0.034 0.000 3.395 240 R HN 0.439 nan 8.270 nan 0.000 0.494 241 V N 5.365 125.310 119.914 0.053 0.000 2.994 241 V HA 0.551 4.674 4.120 0.004 0.000 0.318 241 V C 0.897 177.042 176.094 0.086 0.000 1.085 241 V CA -0.899 61.443 62.300 0.070 0.000 0.998 241 V CB 1.813 33.684 31.823 0.080 0.000 1.063 241 V HN 0.663 nan 8.190 nan 0.000 0.447 242 R N 1.635 122.199 120.500 0.107 0.000 2.734 242 R HA 0.191 4.534 4.340 0.004 0.000 0.266 242 R C 0.199 176.624 176.300 0.208 0.000 1.044 242 R CA -0.263 55.919 56.100 0.136 0.000 1.128 242 R CB 0.472 30.852 30.300 0.134 0.000 1.010 242 R HN 0.528 nan 8.270 nan 0.000 0.461 243 K N 0.346 120.844 120.400 0.162 0.000 2.391 243 K HA 0.210 4.533 4.320 0.004 0.000 0.197 243 K C 0.074 176.726 176.600 0.086 0.000 1.087 243 K CA 0.418 56.756 56.287 0.086 0.000 1.012 243 K CB 0.985 33.480 32.500 -0.009 0.000 0.925 243 K HN 0.408 nan 8.250 nan 0.000 0.547 244 S N 0.426 116.265 115.700 0.233 0.000 2.638 244 S HA 0.623 5.095 4.470 0.004 0.000 0.274 244 S C -1.115 173.666 174.600 0.302 0.000 1.157 244 S CA -0.799 57.570 58.200 0.282 0.000 0.826 244 S CB 2.040 65.280 63.200 0.066 0.000 1.139 244 S HN -0.051 nan 8.310 nan 0.000 0.474 245 I N 1.481 122.225 120.570 0.290 0.000 2.548 245 I HA 0.638 4.811 4.170 0.004 0.000 0.287 245 I C 0.070 176.294 176.117 0.179 0.000 1.103 245 I CA -0.197 61.221 61.300 0.197 0.000 1.049 245 I CB 1.066 39.156 38.000 0.150 0.000 1.232 245 I HN 0.843 nan 8.210 nan 0.000 0.429 246 G N 4.641 113.507 108.800 0.110 0.000 2.659 246 G HA2 0.686 4.649 3.960 0.004 0.000 0.296 246 G HA3 0.686 4.649 3.960 0.004 0.000 0.296 246 G C -1.365 173.580 174.900 0.074 0.000 1.369 246 G CA -0.670 44.470 45.100 0.068 0.000 0.937 246 G HN 0.443 nan 8.290 nan 0.000 0.485 247 R N 1.768 122.311 120.500 0.072 0.000 2.576 247 R HA 0.453 4.796 4.340 0.004 0.000 0.283 247 R C -0.979 175.352 176.300 0.052 0.000 1.493 247 R CA -0.753 55.392 56.100 0.074 0.000 1.170 247 R CB -0.212 30.153 30.300 0.108 0.000 1.189 247 R HN 0.439 nan 8.270 nan 0.000 0.542 248 I N 4.651 125.241 120.570 0.033 0.000 2.396 248 I HA 0.417 4.590 4.170 0.004 0.000 0.292 248 I C 0.554 176.683 176.117 0.020 0.000 0.999 248 I CA -0.968 60.340 61.300 0.014 0.000 1.310 248 I CB 1.421 39.421 38.000 -0.000 0.000 1.404 248 I HN 0.379 nan 8.210 nan 0.000 0.496 249 V N 1.621 121.540 119.914 0.009 0.000 3.181 249 V HA 0.732 4.854 4.120 0.004 0.000 0.314 249 V C -0.271 175.788 176.094 -0.059 0.000 1.173 249 V CA -0.510 61.796 62.300 0.010 0.000 1.052 249 V CB 1.927 33.794 31.823 0.073 0.000 1.123 249 V HN 0.713 nan 8.190 nan 0.000 0.454 250 T N 2.168 116.678 114.554 -0.074 0.000 2.824 250 T HA 0.620 4.972 4.350 0.004 0.000 0.282 250 T C -0.355 174.190 174.700 -0.258 0.000 0.993 250 T CA -0.365 61.649 62.100 -0.144 0.000 0.967 250 T CB 1.308 70.127 68.868 -0.082 0.000 0.960 250 T HN 0.706 nan 8.240 nan 0.000 0.441 251 M N 2.595 121.910 119.600 -0.476 0.000 2.211 251 M HA 0.309 4.792 4.480 0.004 0.000 0.356 251 M C 1.401 177.589 176.300 -0.188 0.000 1.216 251 M CA -0.613 54.240 55.300 -0.745 0.000 1.134 251 M CB 1.059 33.061 32.600 -0.997 0.000 1.564 251 M HN 0.548 nan 8.290 nan 0.000 0.463 252 K N 1.542 121.972 120.400 0.051 0.000 2.113 252 K HA -0.168 4.154 4.320 0.004 0.000 0.208 252 K C 0.167 176.802 176.600 0.059 0.000 1.047 252 K CA 1.555 57.895 56.287 0.087 0.000 0.928 252 K CB 0.045 32.637 32.500 0.153 0.000 0.716 252 K HN 0.608 nan 8.250 nan 0.000 0.446 253 R N -0.339 120.195 120.500 0.057 0.000 2.628 253 R HA 0.318 4.661 4.340 0.004 0.000 0.288 253 R C -0.467 175.832 176.300 -0.002 0.000 0.980 253 R CA -0.852 55.273 56.100 0.042 0.000 0.891 253 R CB 0.934 31.275 30.300 0.068 0.000 1.188 253 R HN -0.179 nan 8.270 nan 0.000 0.450 254 N N 0.995 119.689 118.700 -0.011 0.000 2.240 254 N HA 0.141 4.883 4.740 0.004 0.000 0.245 254 N C -0.478 175.023 175.510 -0.015 0.000 1.311 254 N CA 1.312 54.342 53.050 -0.033 0.000 0.873 254 N CB 0.281 38.757 38.487 -0.017 0.000 1.049 254 N HN 0.876 nan 8.380 nan 0.000 0.466 255 S N -1.936 113.754 115.700 -0.016 0.000 2.608 255 S HA 0.164 4.636 4.470 0.004 0.000 0.278 255 S C -0.470 174.125 174.600 -0.008 0.000 0.858 255 S CA -0.682 57.518 58.200 -0.001 0.000 1.162 255 S CB 1.046 64.257 63.200 0.019 0.000 1.452 255 S HN 0.804 nan 8.310 nan 0.000 0.446 256 R N 0.664 121.164 120.500 0.001 0.000 2.504 256 R HA 0.316 4.658 4.340 0.004 0.000 0.341 256 R C -0.411 175.892 176.300 0.006 0.000 0.905 256 R CA 0.154 56.253 56.100 -0.002 0.000 1.133 256 R CB -0.269 30.030 30.300 -0.002 0.000 1.704 256 R HN 0.650 nan 8.270 nan 0.000 0.503 257 N N 3.189 121.897 118.700 0.013 0.000 2.421 257 N HA -0.019 4.724 4.740 0.004 0.000 0.260 257 N C 0.915 176.438 175.510 0.021 0.000 1.173 257 N CA -0.022 53.039 53.050 0.019 0.000 0.960 257 N CB 0.422 38.923 38.487 0.024 0.000 1.273 257 N HN 0.283 nan 8.380 nan 0.000 0.497 258 L N 3.361 124.594 121.223 0.016 0.000 2.381 258 L HA -0.336 4.006 4.340 0.004 0.000 0.250 258 L C 1.634 178.515 176.870 0.019 0.000 1.096 258 L CA 2.101 56.949 54.840 0.014 0.000 0.823 258 L CB -1.220 40.851 42.059 0.019 0.000 0.962 258 L HN 0.555 nan 8.230 nan 0.000 0.420 259 E N -0.030 120.186 120.200 0.027 0.000 2.340 259 E HA -0.339 4.014 4.350 0.004 0.000 0.246 259 E C 1.861 178.483 176.600 0.036 0.000 1.077 259 E CA 2.324 58.745 56.400 0.035 0.000 1.060 259 E CB -0.753 28.974 29.700 0.044 0.000 0.935 259 E HN 0.689 nan 8.360 nan 0.000 0.495 260 E N -0.243 119.987 120.200 0.050 0.000 2.233 260 E HA -0.258 4.095 4.350 0.004 0.000 0.210 260 E C 2.138 178.824 176.600 0.143 0.000 1.046 260 E CA 1.755 58.204 56.400 0.082 0.000 0.844 260 E CB -0.344 29.406 29.700 0.082 0.000 0.741 260 E HN 0.245 nan 8.360 nan 0.000 0.465 261 I N 0.995 121.626 120.570 0.102 0.000 2.162 261 I HA -0.269 3.903 4.170 0.004 0.000 0.238 261 I C 1.950 178.109 176.117 0.069 0.000 1.076 261 I CA 1.151 62.530 61.300 0.132 0.000 1.353 261 I CB -0.509 37.497 38.000 0.011 0.000 1.063 261 I HN -0.074 nan 8.210 nan 0.000 0.408 262 K N 0.465 120.799 120.400 -0.110 0.000 2.063 262 K HA -0.256 4.066 4.320 0.004 0.000 0.225 262 K C -0.256 176.101 176.600 -0.405 0.000 0.954 262 K CA 2.604 58.658 56.287 -0.388 0.000 0.988 262 K CB -2.973 29.412 32.500 -0.191 0.000 0.842 262 K HN 0.316 nan 8.250 nan 0.000 0.475 263 P HA -0.188 nan 4.420 nan 0.000 0.219 263 P C 1.430 178.679 177.300 -0.085 0.000 1.144 263 P CA 1.694 64.780 63.100 -0.023 0.000 0.806 263 P CB -0.177 31.458 31.700 -0.108 0.000 0.771 264 Y N -0.461 119.806 120.300 -0.054 0.000 2.206 264 Y HA -0.049 4.504 4.550 0.004 0.000 0.292 264 Y C 2.619 178.478 175.900 -0.068 0.000 1.123 264 Y CA 0.578 58.657 58.100 -0.036 0.000 1.142 264 Y CB -1.377 37.056 38.460 -0.044 0.000 1.006 264 Y HN -0.181 nan 8.280 nan 0.000 0.518 265 L N -0.683 120.525 121.223 -0.025 0.000 2.043 265 L HA -0.240 4.102 4.340 0.004 0.000 0.212 265 L C 1.839 178.661 176.870 -0.080 0.000 1.075 265 L CA 1.857 56.613 54.840 -0.141 0.000 0.752 265 L CB -1.014 40.833 42.059 -0.354 0.000 0.891 265 L HN 0.098 nan 8.230 nan 0.000 0.432 266 F N -0.428 119.523 119.950 0.002 0.000 2.293 266 F HA -0.064 4.466 4.527 0.004 0.000 0.300 266 F C 2.685 178.444 175.800 -0.068 0.000 1.086 266 F CA 0.937 58.853 58.000 -0.139 0.000 1.375 266 F CB -0.863 38.201 39.000 0.106 0.000 1.045 266 F HN 0.088 nan 8.300 nan 0.000 0.516 267 R N -0.150 120.470 120.500 0.199 0.000 2.115 267 R HA 0.001 4.344 4.340 0.004 0.000 0.226 267 R C 2.383 178.772 176.300 0.147 0.000 1.100 267 R CA 0.942 57.142 56.100 0.166 0.000 0.980 267 R CB -0.346 30.040 30.300 0.142 0.000 0.875 267 R HN 0.219 nan 8.270 nan 0.000 0.445 268 A N 0.681 123.579 122.820 0.130 0.000 1.898 268 A HA -0.108 4.215 4.320 0.004 0.000 0.216 268 A C 1.998 179.697 177.584 0.190 0.000 1.181 268 A CA 1.104 53.217 52.037 0.127 0.000 0.620 268 A CB -0.342 18.706 19.000 0.080 0.000 0.819 268 A HN 0.238 nan 8.150 nan 0.000 0.442 269 I N -0.780 119.904 120.570 0.190 0.000 2.676 269 I HA -0.148 4.025 4.170 0.004 0.000 0.259 269 I C 2.403 178.717 176.117 0.329 0.000 1.194 269 I CA 1.258 62.769 61.300 0.352 0.000 1.473 269 I CB -0.055 38.043 38.000 0.163 0.000 1.096 269 I HN 0.353 nan 8.210 nan 0.000 0.443 270 E N 1.425 121.740 120.200 0.192 0.000 2.030 270 E HA -0.158 4.195 4.350 0.004 0.000 0.189 270 E C 1.942 178.699 176.600 0.263 0.000 0.974 270 E CA 1.342 57.877 56.400 0.224 0.000 0.807 270 E CB -0.000 29.823 29.700 0.206 0.000 0.771 270 E HN 0.382 nan 8.360 nan 0.000 0.451 271 E N -0.249 120.080 120.200 0.215 0.000 2.268 271 E HA -0.078 4.274 4.350 0.004 0.000 0.195 271 E C 2.047 178.770 176.600 0.205 0.000 0.995 271 E CA 0.817 57.330 56.400 0.188 0.000 0.836 271 E CB 0.036 29.812 29.700 0.126 0.000 0.763 271 E HN 0.074 nan 8.360 nan 0.000 0.491 272 S N 0.125 115.972 115.700 0.246 0.000 2.362 272 S HA -0.091 4.382 4.470 0.004 0.000 0.221 272 S C 1.631 176.297 174.600 0.110 0.000 1.032 272 S CA 0.575 58.924 58.200 0.249 0.000 0.973 272 S CB -0.221 63.268 63.200 0.481 0.000 0.849 272 S HN 0.304 nan 8.310 nan 0.000 0.465 273 Y N 0.113 120.448 120.300 0.057 0.000 2.315 273 Y HA -0.175 4.377 4.550 0.003 0.000 0.288 273 Y C 2.014 177.898 175.900 -0.025 0.000 1.154 273 Y CA 1.517 59.553 58.100 -0.107 0.000 1.229 273 Y CB -0.234 38.148 38.460 -0.129 0.000 0.980 273 Y HN 0.390 nan 8.280 nan 0.000 0.540 274 Y N 0.314 120.667 120.300 0.088 0.000 2.176 274 Y HA -0.183 4.367 4.550 0.001 0.000 0.291 274 Y C 2.185 178.079 175.900 -0.009 0.000 1.122 274 Y CA 1.223 59.350 58.100 0.046 0.000 1.128 274 Y CB -0.066 38.428 38.460 0.056 0.000 1.005 274 Y HN -0.125 nan 8.280 nan 0.000 0.509 275 K N 0.412 120.980 120.400 0.281 0.000 2.286 275 K HA -0.223 4.100 4.320 0.004 0.000 0.203 275 K C 1.890 178.507 176.600 0.028 0.000 1.045 275 K CA 1.425 57.795 56.287 0.138 0.000 0.935 275 K CB -0.230 32.322 32.500 0.086 0.000 0.737 275 K HN 0.396 nan 8.250 nan 0.000 0.460 276 L N 0.886 122.074 121.223 -0.059 0.000 2.005 276 L HA -0.140 4.203 4.340 0.004 0.000 0.207 276 L C -0.091 176.658 176.870 -0.201 0.000 1.072 276 L CA 0.749 55.446 54.840 -0.239 0.000 0.744 276 L CB -0.204 41.600 42.059 -0.425 0.000 0.895 276 L HN 0.289 nan 8.230 nan 0.000 0.433 277 D N 0.256 120.579 120.400 -0.128 0.000 4.075 277 D HA -0.202 4.441 4.640 0.004 0.000 0.228 277 D C 0.458 176.685 176.300 -0.122 0.000 1.057 277 D CA 0.537 54.472 54.000 -0.109 0.000 1.199 277 D CB 0.140 40.925 40.800 -0.025 0.000 0.777 277 D HN 0.237 nan 8.370 nan 0.000 0.388 278 K N -0.356 119.978 120.400 -0.110 0.000 3.564 278 K HA -0.282 4.040 4.320 0.004 0.000 0.278 278 K C 0.286 176.831 176.600 -0.090 0.000 1.048 278 K CA 1.688 57.927 56.287 -0.081 0.000 1.109 278 K CB -1.249 31.215 32.500 -0.059 0.000 1.405 278 K HN 0.672 nan 8.250 nan 0.000 0.452 279 R N 1.056 121.454 120.500 -0.169 0.000 2.347 279 R HA 0.324 4.666 4.340 0.004 0.000 0.304 279 R C 0.493 176.706 176.300 -0.145 0.000 1.072 279 R CA -0.172 55.806 56.100 -0.203 0.000 0.980 279 R CB 0.235 30.229 30.300 -0.509 0.000 0.986 279 R HN 0.109 nan 8.270 nan 0.000 0.448 280 I N 6.155 126.744 120.570 0.031 0.000 2.291 280 I HA 0.166 4.339 4.170 0.004 0.000 0.292 280 I C -1.776 174.482 176.117 0.235 0.000 1.064 280 I CA -2.227 59.128 61.300 0.092 0.000 1.269 280 I CB 0.970 39.022 38.000 0.086 0.000 1.418 280 I HN 0.286 nan 8.210 nan 0.000 0.485 281 P HA 0.094 nan 4.420 nan 0.000 0.271 281 P C -0.286 177.113 177.300 0.164 0.000 1.216 281 P CA -0.214 63.090 63.100 0.340 0.000 0.771 281 P CB 1.550 33.453 31.700 0.338 0.000 0.864 282 K N 1.276 121.744 120.400 0.112 0.000 2.370 282 K HA 0.297 4.620 4.320 0.004 0.000 0.194 282 K C 0.612 177.308 176.600 0.161 0.000 1.070 282 K CA 0.083 56.422 56.287 0.087 0.000 0.998 282 K CB 0.788 33.321 32.500 0.055 0.000 0.911 282 K HN 0.548 nan 8.250 nan 0.000 0.533 283 A N 1.388 124.300 122.820 0.153 0.000 2.374 283 A HA 0.699 5.022 4.320 0.004 0.000 0.317 283 A C -1.261 176.492 177.584 0.282 0.000 1.094 283 A CA -0.674 51.492 52.037 0.216 0.000 0.765 283 A CB 1.180 20.272 19.000 0.154 0.000 1.268 283 A HN 0.218 nan 8.150 nan 0.000 0.438 284 I N 1.028 121.779 120.570 0.303 0.000 2.752 284 I HA 0.619 4.791 4.170 0.004 0.000 0.295 284 I C -1.882 174.334 176.117 0.165 0.000 1.219 284 I CA -0.478 60.960 61.300 0.230 0.000 1.030 284 I CB 2.015 40.144 38.000 0.216 0.000 1.259 284 I HN 0.875 nan 8.210 nan 0.000 0.423 285 H N 4.639 123.639 119.070 -0.117 0.000 2.851 285 H HA 0.653 5.212 4.556 0.004 0.000 0.372 285 H C -1.182 174.065 175.328 -0.135 0.000 1.158 285 H CA -0.470 55.527 56.048 -0.086 0.000 1.159 285 H CB 2.494 32.215 29.762 -0.069 0.000 1.757 285 H HN 0.281 nan 8.280 nan 0.000 0.546 286 V N 3.031 122.955 119.914 0.016 0.000 2.680 286 V HA 0.535 4.658 4.120 0.004 0.000 0.309 286 V C -0.734 175.356 176.094 -0.007 0.000 1.052 286 V CA -0.634 61.650 62.300 -0.027 0.000 0.908 286 V CB 2.105 33.912 31.823 -0.027 0.000 1.001 286 V HN 0.551 nan 8.190 nan 0.000 0.431 287 V N 3.779 123.680 119.914 -0.021 0.000 2.769 287 V HA 0.928 5.051 4.120 0.004 0.000 0.312 287 V C -0.037 176.042 176.094 -0.026 0.000 1.061 287 V CA -0.527 61.764 62.300 -0.016 0.000 0.931 287 V CB 1.865 33.677 31.823 -0.017 0.000 1.010 287 V HN 1.014 nan 8.190 nan 0.000 0.433 288 A N 3.153 125.958 122.820 -0.024 0.000 2.393 288 A HA 0.870 5.193 4.320 0.004 0.000 0.306 288 A C -1.165 176.401 177.584 -0.030 0.000 1.050 288 A CA -0.546 51.472 52.037 -0.032 0.000 0.724 288 A CB 1.860 20.842 19.000 -0.030 0.000 1.248 288 A HN 0.685 nan 8.150 nan 0.000 0.424 289 V N 2.566 122.457 119.914 -0.038 0.000 2.398 289 V HA 0.529 4.652 4.120 0.004 0.000 0.286 289 V C 0.881 176.955 176.094 -0.034 0.000 1.026 289 V CA -0.154 62.127 62.300 -0.032 0.000 0.868 289 V CB 1.262 33.064 31.823 -0.035 0.000 0.982 289 V HN 1.106 nan 8.190 nan 0.000 0.443 290 T N 0.798 115.337 114.554 -0.025 0.000 2.732 290 T HA 0.165 4.518 4.350 0.004 0.000 0.287 290 T C 1.094 175.782 174.700 -0.020 0.000 0.993 290 T CA -0.012 62.075 62.100 -0.022 0.000 0.966 290 T CB 0.823 69.682 68.868 -0.015 0.000 1.047 290 T HN 0.651 nan 8.240 nan 0.000 0.527 291 E N 0.864 121.055 120.200 -0.016 0.000 2.209 291 E HA -0.165 4.187 4.350 0.004 0.000 0.196 291 E C 0.822 177.418 176.600 -0.006 0.000 0.993 291 E CA 1.468 57.862 56.400 -0.010 0.000 0.819 291 E CB -0.273 29.423 29.700 -0.006 0.000 0.745 291 E HN 0.763 nan 8.360 nan 0.000 0.477 292 D N 0.283 120.679 120.400 -0.007 0.000 2.722 292 D HA 0.011 4.654 4.640 0.004 0.000 0.239 292 D C 0.027 176.324 176.300 -0.006 0.000 1.249 292 D CA -0.344 53.654 54.000 -0.004 0.000 0.830 292 D CB 0.026 40.824 40.800 -0.004 0.000 1.025 292 D HN 0.073 nan 8.370 nan 0.000 0.486 293 L N 0.737 121.955 121.223 -0.008 0.000 3.739 293 L HA -0.241 4.102 4.340 0.004 0.000 0.442 293 L C -0.443 176.420 176.870 -0.011 0.000 1.241 293 L CA 1.017 55.851 54.840 -0.010 0.000 0.819 293 L CB -1.928 40.127 42.059 -0.006 0.000 1.679 293 L HN 0.350 nan 8.230 nan 0.000 0.889 294 D N 0.263 120.656 120.400 -0.013 0.000 2.433 294 D HA 0.682 5.325 4.640 0.004 0.000 0.236 294 D C -0.173 176.119 176.300 -0.015 0.000 1.026 294 D CA -0.626 53.366 54.000 -0.012 0.000 0.884 294 D CB 1.853 42.647 40.800 -0.010 0.000 1.384 294 D HN 0.157 nan 8.370 nan 0.000 0.477 295 I N 1.139 121.701 120.570 -0.013 0.000 2.646 295 I HA 0.783 4.956 4.170 0.004 0.000 0.299 295 I C -1.577 174.534 176.117 -0.010 0.000 1.036 295 I CA -1.013 60.279 61.300 -0.014 0.000 1.074 295 I CB 0.997 38.988 38.000 -0.014 0.000 1.258 295 I HN 0.269 nan 8.210 nan 0.000 0.430 296 V N 5.117 125.025 119.914 -0.009 0.000 2.777 296 V HA 0.777 4.900 4.120 0.004 0.000 0.306 296 V C -0.598 175.496 176.094 -0.001 0.000 1.112 296 V CA 0.383 62.680 62.300 -0.005 0.000 0.917 296 V CB 1.876 33.694 31.823 -0.007 0.000 1.018 296 V HN 1.295 nan 8.190 nan 0.000 0.426 297 S N 6.922 122.628 115.700 0.009 0.000 2.677 297 S HA 0.926 5.399 4.470 0.004 0.000 0.304 297 S C -0.926 173.684 174.600 0.016 0.000 1.108 297 S CA -1.004 57.209 58.200 0.022 0.000 0.944 297 S CB 2.474 65.707 63.200 0.054 0.000 1.127 297 S HN 0.884 nan 8.310 nan 0.000 0.511 298 R N -0.116 120.388 120.500 0.007 0.000 2.604 298 R HA 0.765 5.108 4.340 0.004 0.000 0.281 298 R C -0.327 175.901 176.300 -0.120 0.000 1.020 298 R CA -0.372 55.704 56.100 -0.040 0.000 0.899 298 R CB 1.603 31.884 30.300 -0.032 0.000 1.205 298 R HN 1.106 nan 8.270 nan 0.000 0.450 299 G N 0.790 109.423 108.800 -0.279 0.000 2.690 299 G HA2 0.708 4.671 3.960 0.004 0.000 0.291 299 G HA3 0.708 4.671 3.960 0.004 0.000 0.291 299 G C -1.487 173.163 174.900 -0.417 0.000 1.403 299 G CA -0.563 44.145 45.100 -0.653 0.000 0.864 299 G HN 0.358 nan 8.290 nan 0.000 0.480 300 R N -0.328 119.985 120.500 -0.311 0.000 2.651 300 R HA 0.652 4.995 4.340 0.004 0.000 0.278 300 R C -1.248 175.009 176.300 -0.071 0.000 1.010 300 R CA -0.505 55.491 56.100 -0.173 0.000 0.896 300 R CB 2.053 32.297 30.300 -0.094 0.000 1.211 300 R HN 0.573 nan 8.270 nan 0.000 0.456 301 T N 3.445 117.893 114.554 -0.176 0.000 2.807 301 T HA 0.541 4.893 4.350 0.004 0.000 0.279 301 T C -0.869 173.694 174.700 -0.228 0.000 0.993 301 T CA -0.407 61.667 62.100 -0.044 0.000 0.970 301 T CB 0.692 69.547 68.868 -0.022 0.000 0.950 301 T HN 0.237 nan 8.240 nan 0.000 0.441 302 F N 2.798 122.689 119.950 -0.098 0.000 2.523 302 F HA 0.488 5.019 4.527 0.005 0.000 0.329 302 F C -1.322 174.382 175.800 -0.160 0.000 1.061 302 F CA -2.420 55.464 58.000 -0.193 0.000 0.967 302 F CB 1.360 40.082 39.000 -0.464 0.000 1.218 302 F HN 0.314 nan 8.300 nan 0.000 0.480 303 P HA 0.011 nan 4.420 nan 0.000 0.234 303 P C -0.429 176.945 177.300 0.123 0.000 1.175 303 P CA 0.839 63.994 63.100 0.092 0.000 0.801 303 P CB 0.073 31.846 31.700 0.123 0.000 0.891 304 H N -1.598 117.575 119.070 0.171 0.000 2.544 304 H HA 0.666 5.225 4.556 0.004 0.000 0.342 304 H C 0.712 176.104 175.328 0.106 0.000 1.185 304 H CA -0.909 55.210 56.048 0.118 0.000 1.264 304 H CB 0.038 29.861 29.762 0.101 0.000 1.607 304 H HN -0.091 nan 8.280 nan 0.000 0.550 305 G N -0.021 108.877 108.800 0.164 0.000 2.699 305 G HA2 0.300 4.262 3.960 0.004 0.000 0.246 305 G HA3 0.300 4.262 3.960 0.004 0.000 0.246 305 G C -0.389 174.541 174.900 0.051 0.000 1.219 305 G CA -0.719 44.436 45.100 0.092 0.000 0.866 305 G HN 0.657 nan 8.290 nan 0.000 0.572 306 I N 0.956 121.533 120.570 0.012 0.000 2.339 306 I HA 0.219 4.392 4.170 0.004 0.000 0.290 306 I C 0.649 176.818 176.117 0.087 0.000 0.994 306 I CA -0.498 60.782 61.300 -0.033 0.000 1.191 306 I CB 1.655 39.637 38.000 -0.029 0.000 1.343 306 I HN 0.504 nan 8.210 nan 0.000 0.458 307 S N 4.932 120.655 115.700 0.037 0.000 2.584 307 S HA 0.226 4.699 4.470 0.004 0.000 0.273 307 S C 1.012 175.541 174.600 -0.118 0.000 1.311 307 S CA -0.725 57.471 58.200 -0.008 0.000 1.034 307 S CB 1.856 65.040 63.200 -0.026 0.000 0.939 307 S HN 0.777 nan 8.310 nan 0.000 0.513 308 K N 1.379 121.552 120.400 -0.378 0.000 2.074 308 K HA -0.235 4.088 4.320 0.004 0.000 0.209 308 K C 1.548 178.043 176.600 -0.174 0.000 1.048 308 K CA 2.123 57.998 56.287 -0.686 0.000 0.926 308 K CB -0.340 31.768 32.500 -0.653 0.000 0.713 308 K HN 0.774 nan 8.250 nan 0.000 0.444 309 E N 0.027 120.150 120.200 -0.129 0.000 2.013 309 E HA -0.183 4.170 4.350 0.004 0.000 0.202 309 E C 2.031 178.640 176.600 0.016 0.000 1.018 309 E CA 2.332 58.691 56.400 -0.068 0.000 0.834 309 E CB -0.744 28.907 29.700 -0.082 0.000 0.770 309 E HN 0.280 nan 8.360 nan 0.000 0.459 310 T N 0.714 115.270 114.554 0.005 0.000 2.721 310 T HA -0.261 4.092 4.350 0.004 0.000 0.268 310 T C 1.840 176.596 174.700 0.094 0.000 1.038 310 T CA 1.470 63.589 62.100 0.032 0.000 1.145 310 T CB -0.463 68.383 68.868 -0.037 0.000 0.858 310 T HN 0.334 nan 8.240 nan 0.000 0.459 311 A N 0.447 123.346 122.820 0.132 0.000 1.841 311 A HA -0.037 4.286 4.320 0.004 0.000 0.214 311 A C 1.973 179.726 177.584 0.281 0.000 1.195 311 A CA 1.187 53.394 52.037 0.282 0.000 0.611 311 A CB -1.202 18.061 19.000 0.438 0.000 0.835 311 A HN 0.518 nan 8.150 nan 0.000 0.443 312 Y N 0.261 120.635 120.300 0.125 0.000 2.538 312 Y HA -0.166 4.386 4.550 0.003 0.000 0.287 312 Y C 2.919 178.940 175.900 0.201 0.000 1.157 312 Y CA 1.458 59.637 58.100 0.130 0.000 1.338 312 Y CB 0.025 38.376 38.460 -0.181 0.000 0.970 312 Y HN 0.409 nan 8.280 nan 0.000 0.564 313 S N -0.923 114.949 115.700 0.287 0.000 2.541 313 S HA -0.060 4.413 4.470 0.004 0.000 0.219 313 S C 1.758 176.485 174.600 0.212 0.000 1.025 313 S CA 0.447 58.782 58.200 0.224 0.000 0.917 313 S CB -0.167 63.123 63.200 0.149 0.000 0.859 313 S HN 0.255 nan 8.310 nan 0.000 0.584 314 E N 1.548 121.871 120.200 0.205 0.000 2.463 314 E HA 0.068 4.420 4.350 0.004 0.000 0.201 314 E C 1.740 178.448 176.600 0.181 0.000 1.045 314 E CA 0.588 57.115 56.400 0.212 0.000 0.872 314 E CB -0.269 29.605 29.700 0.289 0.000 0.797 314 E HN 0.426 nan 8.360 nan 0.000 0.538 315 S N -1.379 114.435 115.700 0.191 0.000 2.327 315 S HA -0.064 4.409 4.470 0.004 0.000 0.213 315 S C 1.951 176.617 174.600 0.110 0.000 1.032 315 S CA 0.866 59.152 58.200 0.143 0.000 0.960 315 S CB -0.298 63.004 63.200 0.169 0.000 0.900 315 S HN 0.164 nan 8.310 nan 0.000 0.469 316 V N 2.566 122.572 119.914 0.153 0.000 2.317 316 V HA -0.257 3.866 4.120 0.004 0.000 0.251 316 V C 2.350 178.495 176.094 0.085 0.000 1.065 316 V CA 1.913 64.277 62.300 0.106 0.000 1.049 316 V CB -0.622 31.311 31.823 0.184 0.000 0.651 316 V HN 0.425 nan 8.190 nan 0.000 0.450 317 K N -0.692 119.772 120.400 0.106 0.000 2.211 317 K HA -0.148 4.175 4.320 0.004 0.000 0.204 317 K C 1.986 178.620 176.600 0.057 0.000 1.047 317 K CA 1.321 57.658 56.287 0.083 0.000 0.935 317 K CB -0.080 32.480 32.500 0.099 0.000 0.728 317 K HN 0.430 nan 8.250 nan 0.000 0.452 318 L N -0.021 121.234 121.223 0.055 0.000 2.253 318 L HA -0.061 4.281 4.340 0.004 0.000 0.205 318 L C 2.131 179.009 176.870 0.013 0.000 1.078 318 L CA 0.030 54.887 54.840 0.028 0.000 0.805 318 L CB -0.223 41.852 42.059 0.025 0.000 0.963 318 L HN 0.205 nan 8.230 nan 0.000 0.459 319 L N 0.086 121.315 121.223 0.011 0.000 2.127 319 L HA -0.248 4.095 4.340 0.004 0.000 0.211 319 L C 2.460 179.330 176.870 0.001 0.000 1.089 319 L CA 1.814 56.651 54.840 -0.005 0.000 0.757 319 L CB -0.814 41.232 42.059 -0.023 0.000 0.899 319 L HN 0.300 nan 8.230 nan 0.000 0.434 320 Q N 0.312 120.120 119.800 0.013 0.000 2.079 320 Q HA -0.284 4.059 4.340 0.004 0.000 0.200 320 Q C 2.158 178.164 176.000 0.010 0.000 0.974 320 Q CA 1.873 57.685 55.803 0.015 0.000 0.840 320 Q CB -0.210 28.544 28.738 0.027 0.000 0.898 320 Q HN 0.629 nan 8.270 nan 0.000 0.430 321 K N 0.048 120.455 120.400 0.010 0.000 2.585 321 K HA -0.046 4.276 4.320 0.004 0.000 0.194 321 K C 1.497 178.096 176.600 -0.001 0.000 1.037 321 K CA 0.327 56.617 56.287 0.004 0.000 0.964 321 K CB 0.068 32.569 32.500 0.001 0.000 0.787 321 K HN 0.287 nan 8.250 nan 0.000 0.488 322 I N -0.864 119.705 120.570 -0.001 0.000 3.578 322 I HA -0.114 4.059 4.170 0.004 0.000 0.238 322 I C 1.753 177.868 176.117 -0.004 0.000 1.080 322 I CA -0.025 61.272 61.300 -0.005 0.000 1.538 322 I CB -0.391 37.603 38.000 -0.009 0.000 1.477 322 I HN -0.026 nan 8.210 nan 0.000 0.464 323 L N 1.240 122.462 121.223 -0.003 0.000 1.963 323 L HA -0.274 4.069 4.340 0.004 0.000 0.220 323 L C 2.653 179.524 176.870 0.002 0.000 1.076 323 L CA 2.177 57.016 54.840 -0.001 0.000 0.772 323 L CB -1.049 41.011 42.059 0.001 0.000 0.892 323 L HN 0.438 nan 8.230 nan 0.000 0.435 324 E N 0.825 121.028 120.200 0.004 0.000 2.331 324 E HA -0.277 4.075 4.350 0.004 0.000 0.199 324 E C 1.604 178.206 176.600 0.003 0.000 1.008 324 E CA 1.562 57.965 56.400 0.005 0.000 0.843 324 E CB 0.061 29.766 29.700 0.008 0.000 0.761 324 E HN 0.634 nan 8.360 nan 0.000 0.507 325 E N -0.037 120.164 120.200 0.001 0.000 2.558 325 E HA 0.067 4.419 4.350 0.004 0.000 0.205 325 E C -0.386 176.212 176.600 -0.003 0.000 1.006 325 E CA -0.170 56.229 56.400 -0.001 0.000 0.961 325 E CB 0.445 30.143 29.700 -0.003 0.000 1.044 325 E HN 0.159 nan 8.360 nan 0.000 0.465 326 D N -1.147 119.251 120.400 -0.002 0.000 3.096 326 D HA 0.225 4.867 4.640 0.004 0.000 0.277 326 D C 0.386 176.685 176.300 -0.002 0.000 1.256 326 D CA -0.294 53.704 54.000 -0.003 0.000 1.044 326 D CB 0.930 41.727 40.800 -0.005 0.000 1.318 326 D HN -0.043 nan 8.370 nan 0.000 0.622 327 E N -1.178 119.020 120.200 -0.003 0.000 2.560 327 E HA 0.115 4.467 4.350 0.004 0.000 0.190 327 E C 0.064 176.662 176.600 -0.003 0.000 0.956 327 E CA -0.181 56.218 56.400 -0.002 0.000 1.515 327 E CB 1.122 30.821 29.700 -0.002 0.000 1.930 327 E HN 0.151 nan 8.360 nan 0.000 0.939 328 R N 2.271 122.768 120.500 -0.005 0.000 2.357 328 R HA 0.197 4.540 4.340 0.004 0.000 0.296 328 R C -0.503 175.792 176.300 -0.009 0.000 1.052 328 R CA -0.431 55.665 56.100 -0.007 0.000 0.988 328 R CB 0.677 30.973 30.300 -0.008 0.000 1.025 328 R HN -0.230 nan 8.270 nan 0.000 0.469 329 K N 2.964 123.359 120.400 -0.009 0.000 2.436 329 K HA 0.108 4.431 4.320 0.004 0.000 0.275 329 K C -0.038 176.550 176.600 -0.021 0.000 0.999 329 K CA 0.287 56.567 56.287 -0.012 0.000 0.980 329 K CB 0.299 32.794 32.500 -0.008 0.000 0.919 329 K HN 0.404 nan 8.250 nan 0.000 0.484 330 I N 2.510 123.062 120.570 -0.029 0.000 2.440 330 I HA 0.245 4.418 4.170 0.004 0.000 0.294 330 I C 1.415 177.492 176.117 -0.067 0.000 0.995 330 I CA -0.436 60.836 61.300 -0.046 0.000 1.306 330 I CB 1.484 39.453 38.000 -0.051 0.000 1.407 330 I HN 0.661 nan 8.210 nan 0.000 0.501 331 R N 4.696 125.151 120.500 -0.075 0.000 1.835 331 R HA 0.318 4.660 4.340 0.004 0.000 0.162 331 R C 0.396 176.611 176.300 -0.141 0.000 1.911 331 R CA -0.339 55.704 56.100 -0.095 0.000 1.491 331 R CB 0.388 30.652 30.300 -0.060 0.000 1.166 331 R HN 0.477 nan 8.270 nan 0.000 0.478 332 R N 0.703 121.139 120.500 -0.107 0.000 2.649 332 R HA 0.300 4.643 4.340 0.004 0.000 0.270 332 R C -0.407 175.831 176.300 -0.104 0.000 1.105 332 R CA -0.360 55.673 56.100 -0.111 0.000 1.193 332 R CB 0.196 30.455 30.300 -0.067 0.000 1.120 332 R HN 0.348 nan 8.270 nan 0.000 0.561 333 I N -1.170 119.346 120.570 -0.091 0.000 2.710 333 I HA 0.471 4.644 4.170 0.004 0.000 0.290 333 I C -1.012 175.083 176.117 -0.037 0.000 1.318 333 I CA -0.039 61.222 61.300 -0.066 0.000 1.045 333 I CB 2.193 40.146 38.000 -0.078 0.000 1.307 333 I HN 0.783 nan 8.210 nan 0.000 0.424 334 G N 5.054 113.834 108.800 -0.033 0.000 2.766 334 G HA2 0.763 4.726 3.960 0.004 0.000 0.288 334 G HA3 0.763 4.726 3.960 0.004 0.000 0.288 334 G C -1.715 173.155 174.900 -0.050 0.000 1.408 334 G CA -0.269 44.816 45.100 -0.025 0.000 0.852 334 G HN 1.335 nan 8.290 nan 0.000 0.487 335 V N -1.938 117.931 119.914 -0.075 0.000 2.711 335 V HA 0.846 4.969 4.120 0.004 0.000 0.304 335 V C -1.104 174.807 176.094 -0.305 0.000 1.097 335 V CA -1.186 60.992 62.300 -0.202 0.000 0.906 335 V CB 1.732 33.425 31.823 -0.216 0.000 1.015 335 V HN 0.872 nan 8.190 nan 0.000 0.427 336 R N 4.476 124.755 120.500 -0.368 0.000 2.534 336 R HA 0.695 5.038 4.340 0.004 0.000 0.301 336 R C -1.753 174.311 176.300 -0.394 0.000 0.961 336 R CA -0.413 55.521 56.100 -0.277 0.000 0.871 336 R CB 2.223 32.450 30.300 -0.121 0.000 1.170 336 R HN 0.692 nan 8.270 nan 0.000 0.446 337 F N 0.893 120.907 119.950 0.107 0.000 2.480 337 F HA 0.522 5.052 4.527 0.005 0.000 0.329 337 F C 0.616 176.542 175.800 0.209 0.000 1.091 337 F CA -0.351 57.737 58.000 0.147 0.000 0.972 337 F CB 2.115 41.166 39.000 0.086 0.000 1.150 337 F HN 0.601 nan 8.300 nan 0.000 0.467 338 S N 0.082 115.891 115.700 0.182 0.000 2.643 338 S HA 0.591 5.064 4.470 0.004 0.000 0.270 338 S C -1.106 173.155 174.600 -0.565 0.000 1.166 338 S CA -1.484 56.472 58.200 -0.407 0.000 0.815 338 S CB 1.822 64.865 63.200 -0.262 0.000 1.139 338 S HN 0.636 nan 8.310 nan 0.000 0.472 339 K N 0.281 120.168 120.400 -0.856 0.000 3.239 339 K HA -0.132 4.191 4.320 0.004 0.000 0.270 339 K C -1.258 175.134 176.600 -0.346 0.000 1.083 339 K CA 0.378 56.391 56.287 -0.456 0.000 0.782 339 K CB -2.040 30.357 32.500 -0.172 0.000 1.290 339 K HN 0.483 nan 8.250 nan 0.000 0.474 340 F N 0.872 120.844 119.950 0.037 0.000 2.429 340 F HA 0.357 4.888 4.527 0.007 0.000 0.348 340 F C 1.497 177.312 175.800 0.024 0.000 1.109 340 F CA -1.127 56.887 58.000 0.024 0.000 1.232 340 F CB 0.246 39.250 39.000 0.007 0.000 1.157 340 F HN -0.047 nan 8.300 nan 0.000 0.564 341 I N 1.500 122.181 120.570 0.184 0.000 2.882 341 I HA 0.582 4.755 4.170 0.004 0.000 0.286 341 I C 0.410 176.599 176.117 0.120 0.000 1.139 341 I CA 0.305 61.675 61.300 0.116 0.000 1.379 341 I CB 0.547 38.602 38.000 0.092 0.000 1.410 341 I HN 0.870 nan 8.210 nan 0.000 0.594 342 E N 0.000 120.252 120.200 0.087 0.000 2.725 342 E HA 0.000 4.353 4.350 0.004 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440