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 1n56_1_A 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 I 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 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 I N 5.215 125.845 120.570 0.100 0.000 2.390 2 I HA 0.465 4.635 4.170 -0.001 0.000 0.283 2 I C -0.650 175.580 176.117 0.189 0.000 1.016 2 I CA -0.955 60.448 61.300 0.172 0.000 1.151 2 I CB 1.724 39.793 38.000 0.115 0.000 1.293 2 I HN 0.519 nan 8.210 nan 0.000 0.458 3 V N 8.284 128.336 119.914 0.230 0.000 2.472 3 V HA 0.543 4.663 4.120 -0.001 0.000 0.290 3 V C -0.868 175.371 176.094 0.242 0.000 1.037 3 V CA -0.458 61.983 62.300 0.235 0.000 0.908 3 V CB 2.059 34.040 31.823 0.263 0.000 0.985 3 V HN 0.618 nan 8.190 nan 0.000 0.454 4 L N 7.144 128.501 121.223 0.224 0.000 2.349 4 L HA 0.605 4.945 4.340 -0.001 0.000 0.278 4 L C -1.368 175.616 176.870 0.190 0.000 0.996 4 L CA -0.568 54.375 54.840 0.171 0.000 0.825 4 L CB 1.426 43.541 42.059 0.092 0.000 1.243 4 L HN 0.758 nan 8.230 nan 0.000 0.412 5 F N 5.792 125.721 119.950 -0.035 0.000 2.443 5 F HA 0.707 5.233 4.527 -0.001 0.000 0.335 5 F C -1.063 174.615 175.800 -0.203 0.000 1.104 5 F CA -0.575 57.291 58.000 -0.223 0.000 1.013 5 F CB 1.628 40.450 39.000 -0.297 0.000 1.136 5 F HN 0.105 nan 8.300 nan 0.000 0.470 6 V N 4.714 124.059 119.914 -0.948 0.000 2.487 6 V HA 0.361 4.480 4.120 -0.001 0.000 0.298 6 V C -1.372 174.041 176.094 -1.137 0.000 1.028 6 V CA -0.688 61.161 62.300 -0.752 0.000 0.860 6 V CB 1.657 33.282 31.823 -0.329 0.000 0.991 6 V HN 0.725 nan 8.190 nan 0.000 0.427 7 D N 3.427 123.367 120.400 -0.768 0.000 2.620 7 D HA 0.524 5.164 4.640 -0.001 0.000 0.252 7 D C -0.693 175.479 176.300 -0.214 0.000 1.207 7 D CA -0.384 53.227 54.000 -0.648 0.000 0.884 7 D CB 0.988 41.520 40.800 -0.447 0.000 1.262 7 D HN 0.163 nan 8.370 nan 0.000 0.552 8 F N 1.695 121.461 119.950 -0.306 0.000 2.518 8 F HA 0.212 4.739 4.527 -0.001 0.000 0.359 8 F C 1.118 176.869 175.800 -0.082 0.000 1.118 8 F CA -0.625 57.249 58.000 -0.210 0.000 1.287 8 F CB 0.169 38.958 39.000 -0.352 0.000 1.132 8 F HN 0.240 nan 8.300 nan 0.000 0.587 9 D N 2.175 122.655 120.400 0.134 0.000 2.304 9 D HA 0.060 4.700 4.640 -0.001 0.000 0.250 9 D C 0.320 176.583 176.300 -0.062 0.000 1.107 9 D CA -0.118 53.969 54.000 0.145 0.000 0.885 9 D CB 0.329 41.254 40.800 0.208 0.000 1.192 9 D HN 0.643 nan 8.370 nan 0.000 0.436 10 Y N -0.010 120.405 120.300 0.192 0.000 2.922 10 Y HA -0.358 4.192 4.550 -0.001 0.000 0.220 10 Y C 0.833 176.784 175.900 0.085 0.000 1.086 10 Y CA -0.402 57.735 58.100 0.062 0.000 0.937 10 Y CB -2.261 36.212 38.460 0.021 0.000 1.125 10 Y HN 0.291 nan 8.280 nan 0.000 0.514 11 F N 1.415 121.271 119.950 -0.157 0.000 2.032 11 F HA -0.363 4.164 4.527 -0.000 0.000 0.297 11 F C 2.221 177.970 175.800 -0.085 0.000 1.125 11 F CA 2.251 60.186 58.000 -0.109 0.000 1.202 11 F CB -0.796 38.241 39.000 0.061 0.000 0.958 11 F HN 0.366 nan 8.300 nan 0.000 0.491 12 Y N 0.200 120.176 120.300 -0.540 0.000 2.128 12 Y HA -0.176 4.374 4.550 -0.001 0.000 0.284 12 Y C 2.667 178.172 175.900 -0.657 0.000 1.154 12 Y CA 0.826 58.301 58.100 -1.041 0.000 1.149 12 Y CB -1.888 36.063 38.460 -0.848 0.000 0.976 12 Y HN 0.191 nan 8.280 nan 0.000 0.505 13 A N -0.243 122.510 122.820 -0.112 0.000 1.873 13 A HA -0.245 4.075 4.320 -0.001 0.000 0.215 13 A C 2.315 179.907 177.584 0.013 0.000 1.186 13 A CA 1.712 53.762 52.037 0.022 0.000 0.616 13 A CB -0.898 18.215 19.000 0.189 0.000 0.823 13 A HN 0.507 nan 8.150 nan 0.000 0.442 14 Q N -0.292 119.440 119.800 -0.114 0.000 2.096 14 Q HA -0.139 4.200 4.340 -0.001 0.000 0.204 14 Q C 1.969 177.852 176.000 -0.194 0.000 0.982 14 Q CA 1.901 57.572 55.803 -0.220 0.000 0.850 14 Q CB -0.211 28.135 28.738 -0.653 0.000 0.901 14 Q HN 0.424 nan 8.270 nan 0.000 0.422 15 V N 1.346 121.054 119.914 -0.343 0.000 2.343 15 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 15 V C 2.178 178.215 176.094 -0.094 0.000 1.051 15 V CA 1.837 63.972 62.300 -0.275 0.000 1.036 15 V CB -0.496 31.064 31.823 -0.439 0.000 0.654 15 V HN 0.372 nan 8.190 nan 0.000 0.451 16 E N -0.035 120.127 120.200 -0.063 0.000 2.153 16 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 16 E C 2.186 178.797 176.600 0.018 0.000 0.988 16 E CA 1.106 57.522 56.400 0.026 0.000 0.811 16 E CB -0.145 29.583 29.700 0.047 0.000 0.746 16 E HN 0.703 nan 8.360 nan 0.000 0.466 17 E N 0.303 120.511 120.200 0.012 0.000 2.047 17 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 17 E C 2.249 178.858 176.600 0.014 0.000 0.987 17 E CA 0.966 57.385 56.400 0.032 0.000 0.799 17 E CB 0.036 29.778 29.700 0.070 0.000 0.752 17 E HN 0.024 nan 8.360 nan 0.000 0.449 18 V N 1.205 121.114 119.914 -0.009 0.000 2.392 18 V HA -0.236 3.883 4.120 -0.001 0.000 0.249 18 V C 2.040 178.133 176.094 -0.002 0.000 1.059 18 V CA 1.360 63.653 62.300 -0.011 0.000 1.051 18 V CB -0.269 31.535 31.823 -0.031 0.000 0.658 18 V HN 0.199 nan 8.190 nan 0.000 0.455 19 L N 0.046 121.270 121.223 0.002 0.000 2.554 19 L HA 0.181 4.521 4.340 -0.001 0.000 0.226 19 L C 0.942 177.820 176.870 0.012 0.000 1.137 19 L CA 1.037 55.881 54.840 0.008 0.000 0.863 19 L CB -0.344 41.722 42.059 0.013 0.000 0.985 19 L HN 0.348 nan 8.230 nan 0.000 0.451 20 N N -1.183 117.526 118.700 0.016 0.000 2.732 20 N HA 0.173 4.913 4.740 -0.001 0.000 0.235 20 N C -2.199 173.323 175.510 0.020 0.000 1.466 20 N CA -1.162 51.899 53.050 0.019 0.000 0.751 20 N CB 0.976 39.477 38.487 0.024 0.000 1.317 20 N HN -0.209 nan 8.380 nan 0.000 0.525 21 P HA -0.170 nan 4.420 nan 0.000 0.219 21 P C 1.274 178.587 177.300 0.022 0.000 1.145 21 P CA 1.284 64.396 63.100 0.020 0.000 0.813 21 P CB 0.250 31.959 31.700 0.015 0.000 0.771 22 S N -1.702 114.010 115.700 0.020 0.000 2.555 22 S HA -0.027 4.442 4.470 -0.001 0.000 0.230 22 S C 1.590 176.204 174.600 0.023 0.000 0.978 22 S CA 0.499 58.711 58.200 0.020 0.000 0.934 22 S CB -1.185 62.025 63.200 0.018 0.000 0.766 22 S HN 0.122 nan 8.310 nan 0.000 0.533 23 L N -0.053 121.185 121.223 0.026 0.000 2.446 23 L HA 0.265 4.604 4.340 -0.001 0.000 0.219 23 L C 1.043 177.933 176.870 0.032 0.000 1.116 23 L CA -0.048 54.809 54.840 0.028 0.000 0.844 23 L CB -0.261 41.817 42.059 0.031 0.000 0.970 23 L HN 0.141 nan 8.230 nan 0.000 0.457 24 K N 0.965 121.387 120.400 0.037 0.000 2.466 24 K HA 0.122 4.442 4.320 -0.001 0.000 0.278 24 K C 0.998 177.616 176.600 0.031 0.000 1.048 24 K CA 1.156 57.468 56.287 0.042 0.000 1.088 24 K CB 0.051 32.574 32.500 0.038 0.000 0.884 24 K HN 0.258 nan 8.250 nan 0.000 0.478 25 G N 3.465 112.282 108.800 0.028 0.000 2.284 25 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.230 25 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.230 25 G C -0.391 174.521 174.900 0.020 0.000 1.021 25 G CA 0.257 45.370 45.100 0.021 0.000 0.619 25 G HN 0.568 nan 8.290 nan 0.000 0.510 26 K N 2.348 122.759 120.400 0.018 0.000 2.098 26 K HA 0.507 4.827 4.320 -0.001 0.000 0.261 26 K C -2.479 174.120 176.600 -0.002 0.000 0.987 26 K CA -1.695 54.600 56.287 0.013 0.000 0.916 26 K CB 1.584 34.089 32.500 0.008 0.000 1.039 26 K HN 0.124 nan 8.250 nan 0.000 0.455 27 P HA 0.036 nan 4.420 nan 0.000 0.271 27 P C -0.738 176.509 177.300 -0.089 0.000 1.220 27 P CA -0.179 62.904 63.100 -0.030 0.000 0.768 27 P CB 0.774 32.478 31.700 0.006 0.000 0.848 28 V N 4.700 124.556 119.914 -0.096 0.000 2.487 28 V HA 0.309 4.429 4.120 -0.001 0.000 0.298 28 V C 0.182 176.187 176.094 -0.149 0.000 1.028 28 V CA -0.693 61.539 62.300 -0.113 0.000 0.860 28 V CB 2.237 34.044 31.823 -0.027 0.000 0.991 28 V HN 0.271 nan 8.190 nan 0.000 0.427 29 V N 5.277 125.044 119.914 -0.246 0.000 2.407 29 V HA 0.418 4.537 4.120 -0.001 0.000 0.291 29 V C -0.191 175.862 176.094 -0.068 0.000 1.018 29 V CA -0.694 61.483 62.300 -0.205 0.000 0.842 29 V CB 1.825 33.414 31.823 -0.389 0.000 0.996 29 V HN 0.594 nan 8.190 nan 0.000 0.426 30 V N 4.118 124.037 119.914 0.008 0.000 2.406 30 V HA 0.350 4.469 4.120 -0.001 0.000 0.272 30 V C 0.183 176.312 176.094 0.058 0.000 1.043 30 V CA -0.143 62.209 62.300 0.086 0.000 0.915 30 V CB 1.015 32.925 31.823 0.144 0.000 0.988 30 V HN 1.010 nan 8.190 nan 0.000 0.466 31 C N 4.288 123.599 119.300 0.020 0.000 2.562 31 C HA 0.678 5.137 4.460 -0.001 0.000 0.332 31 C C 0.243 175.114 174.990 -0.198 0.000 1.201 31 C CA -0.799 58.096 59.018 -0.205 0.000 1.803 31 C CB 1.761 29.123 27.740 -0.629 0.000 2.328 31 C HN 0.587 nan 8.230 nan 0.000 0.500 32 V N 2.432 122.203 119.914 -0.238 0.000 2.257 32 V HA 0.255 4.374 4.120 -0.001 0.000 0.269 32 V C -0.675 175.311 176.094 -0.179 0.000 1.040 32 V CA -0.077 62.166 62.300 -0.094 0.000 0.813 32 V CB -0.464 31.347 31.823 -0.019 0.000 1.065 32 V HN 0.687 nan 8.190 nan 0.000 0.457 33 F N 3.202 123.157 119.950 0.008 0.000 2.494 33 F HA 0.130 4.657 4.527 -0.001 0.000 0.369 33 F C 1.901 177.669 175.800 -0.053 0.000 1.098 33 F CA 0.243 58.221 58.000 -0.037 0.000 1.154 33 F CB 1.144 40.127 39.000 -0.027 0.000 1.103 33 F HN 0.592 nan 8.300 nan 0.000 0.549 34 S N 1.747 117.464 115.700 0.028 0.000 2.453 34 S HA 0.086 4.556 4.470 -0.001 0.000 0.231 34 S C 1.923 176.523 174.600 -0.001 0.000 1.005 34 S CA 0.544 58.738 58.200 -0.010 0.000 0.949 34 S CB -0.369 62.786 63.200 -0.075 0.000 0.774 34 S HN 1.170 nan 8.310 nan 0.000 0.510 35 G N 2.281 111.073 108.800 -0.012 0.000 2.199 35 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.254 35 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.254 35 G C 0.958 175.854 174.900 -0.008 0.000 0.982 35 G CA 0.274 45.374 45.100 -0.001 0.000 0.632 35 G HN 0.678 nan 8.290 nan 0.000 0.529 36 R N -0.249 120.220 120.500 -0.051 0.000 2.189 36 R HA 0.419 4.759 4.340 -0.001 0.000 0.218 36 R C 0.952 177.363 176.300 0.186 0.000 1.074 36 R CA 1.354 57.489 56.100 0.058 0.000 0.991 36 R CB -0.170 30.190 30.300 0.100 0.000 0.883 36 R HN 1.139 nan 8.270 nan 0.000 0.457 37 F N -1.699 118.278 119.950 0.045 0.000 2.725 37 F HA 0.291 4.818 4.527 -0.000 0.000 0.309 37 F C -1.085 174.746 175.800 0.051 0.000 1.132 37 F CA -1.934 56.088 58.000 0.037 0.000 0.957 37 F CB 1.033 40.048 39.000 0.025 0.000 1.286 37 F HN -0.152 nan 8.300 nan 0.000 0.440 38 E N 2.148 122.512 120.200 0.273 0.000 2.765 38 E HA -0.018 4.331 4.350 -0.001 0.000 0.256 38 E C -0.424 176.284 176.600 0.180 0.000 0.935 38 E CA 1.491 57.990 56.400 0.164 0.000 0.954 38 E CB 0.014 29.800 29.700 0.143 0.000 0.908 38 E HN 0.721 nan 8.360 nan 0.000 0.500 39 D N 1.843 122.317 120.400 0.123 0.000 3.041 39 D HA -0.168 4.471 4.640 -0.001 0.000 0.220 39 D C -0.543 175.708 176.300 -0.082 0.000 1.157 39 D CA 1.372 55.460 54.000 0.147 0.000 0.876 39 D CB -1.604 39.271 40.800 0.125 0.000 1.107 39 D HN 0.453 nan 8.370 nan 0.000 0.422 40 S N -0.726 114.720 115.700 -0.423 0.000 2.562 40 S HA 0.718 5.188 4.470 -0.001 0.000 0.275 40 S C 0.763 175.168 174.600 -0.326 0.000 1.281 40 S CA 0.468 58.187 58.200 -0.801 0.000 1.045 40 S CB 2.560 64.860 63.200 -1.501 0.000 0.962 40 S HN 0.987 nan 8.310 nan 0.000 0.503 41 G N 0.678 109.331 108.800 -0.246 0.000 2.347 41 G HA2 0.519 4.479 3.960 -0.001 0.000 0.341 41 G HA3 0.519 4.479 3.960 -0.001 0.000 0.341 41 G C -0.790 174.021 174.900 -0.148 0.000 1.287 41 G CA -0.402 44.591 45.100 -0.178 0.000 0.984 41 G HN 1.587 nan 8.290 nan 0.000 0.526 42 A N -1.353 121.387 122.820 -0.134 0.000 2.387 42 A HA 0.911 5.230 4.320 -0.001 0.000 0.303 42 A C -0.241 177.281 177.584 -0.104 0.000 1.145 42 A CA -0.356 51.626 52.037 -0.091 0.000 0.801 42 A CB 1.807 20.779 19.000 -0.048 0.000 1.342 42 A HN 1.811 nan 8.150 nan 0.000 0.440 43 V N 1.131 121.010 119.914 -0.058 0.000 2.498 43 V HA 0.428 4.547 4.120 -0.001 0.000 0.279 43 V C 1.278 177.359 176.094 -0.021 0.000 1.048 43 V CA 0.604 62.881 62.300 -0.039 0.000 0.967 43 V CB 1.034 32.850 31.823 -0.011 0.000 0.988 43 V HN 1.154 nan 8.190 nan 0.000 0.473 44 A N 3.966 126.790 122.820 0.007 0.000 1.943 44 A HA 0.322 4.642 4.320 -0.001 0.000 0.213 44 A C 1.011 178.574 177.584 -0.036 0.000 1.181 44 A CA 1.300 53.357 52.037 0.034 0.000 0.653 44 A CB 0.264 19.369 19.000 0.175 0.000 0.833 44 A HN 0.836 nan 8.150 nan 0.000 0.451 45 T N -3.277 111.258 114.554 -0.031 0.000 2.774 45 T HA 0.532 4.882 4.350 -0.001 0.000 0.325 45 T C -1.800 172.866 174.700 -0.056 0.000 1.753 45 T CA 0.195 62.249 62.100 -0.076 0.000 1.024 45 T CB 0.817 69.600 68.868 -0.141 0.000 1.628 45 T HN 1.364 nan 8.240 nan 0.000 0.497 46 A N 2.335 125.103 122.820 -0.087 0.000 2.587 46 A HA 0.807 5.127 4.320 -0.001 0.000 0.293 46 A C -0.512 176.982 177.584 -0.150 0.000 1.087 46 A CA -0.819 51.158 52.037 -0.100 0.000 0.692 46 A CB 1.373 20.303 19.000 -0.116 0.000 1.291 46 A HN 1.101 nan 8.150 nan 0.000 0.407 47 N N -0.314 118.293 118.700 -0.154 0.000 2.347 47 N HA 0.201 4.941 4.740 -0.001 0.000 0.253 47 N C 0.198 175.454 175.510 -0.423 0.000 1.274 47 N CA -0.058 52.763 53.050 -0.381 0.000 0.941 47 N CB -0.161 38.135 38.487 -0.319 0.000 1.200 47 N HN 0.557 nan 8.380 nan 0.000 0.514 48 Y N -1.240 118.757 120.300 -0.505 0.000 2.403 48 Y HA -0.067 4.482 4.550 -0.001 0.000 0.291 48 Y C 1.961 177.739 175.900 -0.204 0.000 1.143 48 Y CA 1.005 58.928 58.100 -0.295 0.000 1.257 48 Y CB -0.193 38.093 38.460 -0.290 0.000 0.984 48 Y HN 0.547 nan 8.280 nan 0.000 0.550 49 E N 0.079 120.240 120.200 -0.064 0.000 2.077 49 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 49 E C 2.354 178.985 176.600 0.051 0.000 0.989 49 E CA 1.371 57.766 56.400 -0.010 0.000 0.800 49 E CB -0.447 29.255 29.700 0.003 0.000 0.746 49 E HN 0.391 nan 8.360 nan 0.000 0.452 50 A N 0.059 122.881 122.820 0.004 0.000 1.898 50 A HA -0.052 4.267 4.320 -0.001 0.000 0.214 50 A C 2.164 179.767 177.584 0.032 0.000 1.183 50 A CA 1.247 53.316 52.037 0.055 0.000 0.622 50 A CB -0.349 18.627 19.000 -0.040 0.000 0.824 50 A HN 0.118 nan 8.150 nan 0.000 0.444 51 R N -0.007 120.437 120.500 -0.093 0.000 2.105 51 R HA -0.142 4.198 4.340 -0.001 0.000 0.239 51 R C 2.132 178.373 176.300 -0.099 0.000 1.135 51 R CA 1.700 57.721 56.100 -0.131 0.000 0.967 51 R CB -0.222 29.896 30.300 -0.303 0.000 0.861 51 R HN 0.492 nan 8.270 nan 0.000 0.442 52 K N -0.606 119.707 120.400 -0.145 0.000 2.218 52 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 52 K C 0.435 176.803 176.600 -0.388 0.000 1.046 52 K CA 1.190 57.301 56.287 -0.293 0.000 0.933 52 K CB 0.050 32.273 32.500 -0.461 0.000 0.728 52 K HN 0.144 nan 8.250 nan 0.000 0.454 53 F N -0.646 119.293 119.950 -0.018 0.000 2.647 53 F HA 0.246 4.773 4.527 0.000 0.000 0.300 53 F C 1.293 177.087 175.800 -0.009 0.000 1.106 53 F CA 0.332 58.327 58.000 -0.009 0.000 1.313 53 F CB 1.078 40.076 39.000 -0.004 0.000 1.007 53 F HN 0.178 nan 8.300 nan 0.000 0.536 54 G N -0.240 108.621 108.800 0.101 0.000 2.213 54 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.236 54 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.236 54 G C 0.048 174.977 174.900 0.049 0.000 0.991 54 G CA -0.024 45.115 45.100 0.064 0.000 0.629 54 G HN 0.085 nan 8.290 nan 0.000 0.517 55 V N 2.868 122.820 119.914 0.064 0.000 2.427 55 V HA 0.559 4.679 4.120 -0.001 0.000 0.268 55 V C 0.574 176.659 176.094 -0.015 0.000 1.046 55 V CA 0.979 63.303 62.300 0.039 0.000 0.970 55 V CB 0.764 32.622 31.823 0.058 0.000 1.001 55 V HN 0.761 nan 8.190 nan 0.000 0.476 56 K N 3.804 124.190 120.400 -0.023 0.000 2.548 56 K HA 0.841 5.161 4.320 -0.001 0.000 0.282 56 K C -0.570 176.003 176.600 -0.045 0.000 1.006 56 K CA -0.918 55.335 56.287 -0.057 0.000 0.892 56 K CB 1.836 34.298 32.500 -0.064 0.000 1.499 56 K HN 0.541 nan 8.250 nan 0.000 0.433 57 A N 0.271 123.054 122.820 -0.062 0.000 2.584 57 A HA 0.372 4.691 4.320 -0.001 0.000 0.239 57 A C 1.264 178.828 177.584 -0.035 0.000 1.043 57 A CA 1.481 53.488 52.037 -0.051 0.000 0.756 57 A CB -1.356 17.603 19.000 -0.068 0.000 0.963 57 A HN 1.505 nan 8.150 nan 0.000 0.511 58 G N 1.427 110.211 108.800 -0.026 0.000 2.313 58 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.215 58 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.215 58 G C 0.461 175.353 174.900 -0.013 0.000 1.023 58 G CA 0.146 45.234 45.100 -0.019 0.000 0.626 58 G HN 1.943 nan 8.290 nan 0.000 0.503 59 I N 0.365 120.929 120.570 -0.009 0.000 2.823 59 I HA 0.658 4.827 4.170 -0.001 0.000 0.290 59 I C -2.256 173.859 176.117 -0.003 0.000 1.091 59 I CA -2.250 59.050 61.300 0.000 0.000 1.365 59 I CB 0.811 38.817 38.000 0.010 0.000 1.427 59 I HN -0.069 nan 8.210 nan 0.000 0.583 60 P HA 0.193 nan 4.420 nan 0.000 0.268 60 P C 0.647 177.944 177.300 -0.005 0.000 1.205 60 P CA 0.018 63.117 63.100 -0.002 0.000 0.771 60 P CB 0.664 32.381 31.700 0.027 0.000 0.858 61 I N 1.981 122.523 120.570 -0.045 0.000 2.335 61 I HA -0.246 3.924 4.170 -0.001 0.000 0.251 61 I C 1.991 178.087 176.117 -0.035 0.000 1.129 61 I CA 1.247 62.512 61.300 -0.058 0.000 1.402 61 I CB -0.371 37.529 38.000 -0.165 0.000 1.069 61 I HN 0.195 nan 8.210 nan 0.000 0.424 62 V N 0.868 120.786 119.914 0.007 0.000 2.287 62 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 62 V C 2.522 178.627 176.094 0.018 0.000 1.053 62 V CA 1.899 64.219 62.300 0.033 0.000 1.027 62 V CB -0.671 31.210 31.823 0.098 0.000 0.646 62 V HN 0.439 nan 8.190 nan 0.000 0.447 63 E N 0.688 120.905 120.200 0.029 0.000 2.031 63 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 63 E C 2.419 179.045 176.600 0.044 0.000 0.994 63 E CA 1.527 57.947 56.400 0.032 0.000 0.800 63 E CB -0.675 29.045 29.700 0.033 0.000 0.752 63 E HN 0.562 nan 8.360 nan 0.000 0.447 64 A N 2.185 125.045 122.820 0.066 0.000 1.958 64 A HA -0.246 4.073 4.320 -0.001 0.000 0.221 64 A C 2.084 179.759 177.584 0.152 0.000 1.178 64 A CA 1.845 53.962 52.037 0.133 0.000 0.642 64 A CB -0.474 18.659 19.000 0.222 0.000 0.816 64 A HN 0.126 nan 8.150 nan 0.000 0.453 65 K N -0.417 120.003 120.400 0.033 0.000 2.283 65 K HA -0.078 4.241 4.320 -0.001 0.000 0.202 65 K C 1.741 178.346 176.600 0.008 0.000 1.048 65 K CA 1.225 57.489 56.287 -0.038 0.000 0.948 65 K CB -0.095 32.288 32.500 -0.196 0.000 0.742 65 K HN 0.517 nan 8.250 nan 0.000 0.458 66 K N 0.431 120.840 120.400 0.014 0.000 2.228 66 K HA 0.044 4.363 4.320 -0.001 0.000 0.202 66 K C 2.019 178.625 176.600 0.010 0.000 1.051 66 K CA 0.708 57.001 56.287 0.009 0.000 0.960 66 K CB 0.121 32.627 32.500 0.010 0.000 0.743 66 K HN 0.114 nan 8.250 nan 0.000 0.458 67 I N 0.669 121.256 120.570 0.028 0.000 2.339 67 I HA -0.109 4.061 4.170 -0.001 0.000 0.245 67 I C 0.966 177.069 176.117 -0.023 0.000 1.096 67 I CA 0.928 62.236 61.300 0.013 0.000 1.408 67 I CB 0.194 38.224 38.000 0.050 0.000 1.092 67 I HN -0.011 nan 8.210 nan 0.000 0.423 68 L N 2.446 123.692 121.223 0.039 0.000 2.495 68 L HA 0.269 4.609 4.340 -0.001 0.000 0.248 68 L C -1.748 175.205 176.870 0.139 0.000 1.229 68 L CA -1.129 53.731 54.840 0.034 0.000 0.942 68 L CB 1.014 43.099 42.059 0.044 0.000 1.242 68 L HN -0.087 nan 8.230 nan 0.000 0.484 69 P HA -0.104 nan 4.420 nan 0.000 0.225 69 P C 0.370 177.748 177.300 0.130 0.000 1.148 69 P CA 1.109 64.256 63.100 0.079 0.000 0.779 69 P CB 0.319 32.032 31.700 0.020 0.000 0.780 70 N N -0.675 118.092 118.700 0.112 0.000 2.214 70 N HA 0.186 4.926 4.740 -0.001 0.000 0.214 70 N C 0.655 176.229 175.510 0.108 0.000 1.132 70 N CA -0.113 52.998 53.050 0.103 0.000 0.856 70 N CB 0.518 39.029 38.487 0.040 0.000 1.020 70 N HN 0.096 nan 8.380 nan 0.000 0.509 71 A N 0.427 123.332 122.820 0.143 0.000 2.296 71 A HA 0.418 4.738 4.320 -0.001 0.000 0.264 71 A C 0.397 177.922 177.584 -0.098 0.000 1.097 71 A CA -0.255 51.754 52.037 -0.047 0.000 0.811 71 A CB 0.561 19.433 19.000 -0.212 0.000 1.072 71 A HN -0.010 nan 8.150 nan 0.000 0.495 72 V N 1.084 120.883 119.914 -0.192 0.000 2.432 72 V HA 0.217 4.336 4.120 -0.001 0.000 0.271 72 V C -0.975 174.946 176.094 -0.290 0.000 1.046 72 V CA 0.187 62.426 62.300 -0.101 0.000 0.945 72 V CB -0.211 31.591 31.823 -0.035 0.000 0.992 72 V HN 0.633 nan 8.190 nan 0.000 0.471 73 Y N 5.580 125.939 120.300 0.098 0.000 2.331 73 Y HA 0.677 5.227 4.550 -0.000 0.000 0.338 73 Y C 0.050 176.062 175.900 0.187 0.000 0.976 73 Y CA -0.529 57.658 58.100 0.145 0.000 1.137 73 Y CB 1.393 39.970 38.460 0.195 0.000 1.172 73 Y HN 0.431 nan 8.280 nan 0.000 0.478 74 L N 6.205 127.591 121.223 0.272 0.000 2.381 74 L HA 0.571 4.911 4.340 -0.001 0.000 0.268 74 L C -2.532 174.543 176.870 0.342 0.000 0.997 74 L CA -2.419 52.577 54.840 0.259 0.000 0.818 74 L CB 2.553 44.707 42.059 0.158 0.000 1.310 74 L HN 0.375 nan 8.230 nan 0.000 0.416 75 P HA 0.054 nan 4.420 nan 0.000 0.275 75 P C -0.666 176.776 177.300 0.237 0.000 1.227 75 P CA -0.439 62.894 63.100 0.388 0.000 0.781 75 P CB 1.129 32.991 31.700 0.269 0.000 0.906 76 M N 4.305 124.033 119.600 0.213 0.000 2.238 76 M HA 0.048 4.527 4.480 -0.001 0.000 0.350 76 M C 0.158 176.464 176.300 0.009 0.000 1.321 76 M CA 0.574 55.998 55.300 0.208 0.000 1.097 76 M CB 0.069 32.797 32.600 0.214 0.000 1.713 76 M HN 0.286 nan 8.290 nan 0.000 0.455 77 R N 4.146 124.471 120.500 -0.292 0.000 2.587 77 R HA 0.131 4.471 4.340 -0.001 0.000 0.283 77 R C 0.438 175.978 176.300 -1.268 0.000 1.472 77 R CA -0.333 55.387 56.100 -0.632 0.000 1.578 77 R CB 0.675 30.657 30.300 -0.530 0.000 1.130 77 R HN 0.722 nan 8.270 nan 0.000 0.602 78 K N 1.545 121.555 120.400 -0.648 0.000 2.063 78 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 78 K C 0.948 177.352 176.600 -0.326 0.000 1.048 78 K CA 1.934 57.955 56.287 -0.445 0.000 0.928 78 K CB 0.390 32.821 32.500 -0.114 0.000 0.713 78 K HN 0.284 nan 8.250 nan 0.000 0.442 79 E N 0.096 120.149 120.200 -0.246 0.000 2.070 79 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 79 E C 1.997 178.507 176.600 -0.150 0.000 1.004 79 E CA 1.603 57.927 56.400 -0.126 0.000 0.805 79 E CB -0.645 29.005 29.700 -0.084 0.000 0.744 79 E HN 0.095 nan 8.360 nan 0.000 0.451 80 V N 0.630 120.369 119.914 -0.292 0.000 2.287 80 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 80 V C 2.010 178.048 176.094 -0.093 0.000 1.053 80 V CA 1.939 64.104 62.300 -0.224 0.000 1.027 80 V CB -0.750 30.887 31.823 -0.310 0.000 0.646 80 V HN 0.244 nan 8.190 nan 0.000 0.447 81 Y N 0.275 120.510 120.300 -0.109 0.000 2.293 81 Y HA -0.181 4.369 4.550 -0.001 0.000 0.291 81 Y C 2.562 178.581 175.900 0.198 0.000 1.137 81 Y CA 1.171 59.231 58.100 -0.066 0.000 1.202 81 Y CB -1.134 37.159 38.460 -0.279 0.000 0.990 81 Y HN 0.286 nan 8.280 nan 0.000 0.537 82 Q N 0.625 120.562 119.800 0.229 0.000 2.119 82 Q HA -0.164 4.175 4.340 -0.001 0.000 0.201 82 Q C 1.939 178.043 176.000 0.173 0.000 0.972 82 Q CA 1.724 57.654 55.803 0.212 0.000 0.847 82 Q CB -0.202 28.605 28.738 0.115 0.000 0.903 82 Q HN 0.565 nan 8.270 nan 0.000 0.433 83 Q N -1.041 118.830 119.800 0.118 0.000 2.083 83 Q HA -0.063 4.276 4.340 -0.001 0.000 0.198 83 Q C 2.100 178.174 176.000 0.124 0.000 0.969 83 Q CA 1.446 57.304 55.803 0.092 0.000 0.838 83 Q CB 0.118 28.884 28.738 0.047 0.000 0.900 83 Q HN 0.262 nan 8.270 nan 0.000 0.436 84 V N 0.549 120.565 119.914 0.171 0.000 2.343 84 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 84 V C 2.362 178.605 176.094 0.247 0.000 1.051 84 V CA 1.951 64.367 62.300 0.193 0.000 1.036 84 V CB -0.619 31.340 31.823 0.226 0.000 0.654 84 V HN 0.355 nan 8.190 nan 0.000 0.451 85 S N -0.266 115.661 115.700 0.377 0.000 2.359 85 S HA -0.221 4.248 4.470 -0.001 0.000 0.224 85 S C 2.253 176.962 174.600 0.182 0.000 1.035 85 S CA 2.158 60.542 58.200 0.306 0.000 1.018 85 S CB -0.329 63.069 63.200 0.330 0.000 0.876 85 S HN 0.626 nan 8.310 nan 0.000 0.448 86 S N 1.383 117.169 115.700 0.144 0.000 2.370 86 S HA -0.045 4.425 4.470 -0.001 0.000 0.226 86 S C 1.973 176.616 174.600 0.072 0.000 1.033 86 S CA 1.036 59.292 58.200 0.094 0.000 1.011 86 S CB -0.337 62.906 63.200 0.072 0.000 0.852 86 S HN 0.520 nan 8.310 nan 0.000 0.457 87 R N 0.562 121.101 120.500 0.065 0.000 2.096 87 R HA 0.036 4.376 4.340 -0.001 0.000 0.235 87 R C 2.177 178.491 176.300 0.024 0.000 1.127 87 R CA 1.209 57.331 56.100 0.037 0.000 0.968 87 R CB -0.509 29.808 30.300 0.029 0.000 0.861 87 R HN 0.420 nan 8.270 nan 0.000 0.440 88 I N 0.498 121.073 120.570 0.009 0.000 2.315 88 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 88 I C 2.280 178.431 176.117 0.057 0.000 1.117 88 I CA 0.884 62.160 61.300 -0.039 0.000 1.404 88 I CB -0.182 37.659 38.000 -0.266 0.000 1.071 88 I HN 0.118 nan 8.210 nan 0.000 0.419 89 M N 0.362 120.025 119.600 0.105 0.000 2.117 89 M HA -0.186 4.294 4.480 -0.001 0.000 0.262 89 M C 1.996 178.342 176.300 0.077 0.000 1.065 89 M CA 1.642 57.007 55.300 0.107 0.000 1.114 89 M CB -1.608 31.048 32.600 0.093 0.000 1.361 89 M HN 0.271 nan 8.290 nan 0.000 0.408 90 N N 0.748 119.481 118.700 0.055 0.000 2.149 90 N HA -0.095 4.644 4.740 -0.001 0.000 0.188 90 N C 1.901 177.432 175.510 0.035 0.000 1.019 90 N CA 1.133 54.206 53.050 0.037 0.000 0.857 90 N CB -0.424 38.077 38.487 0.023 0.000 0.997 90 N HN 0.405 nan 8.380 nan 0.000 0.426 91 L N 0.644 121.896 121.223 0.047 0.000 2.131 91 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 91 L C 2.130 179.090 176.870 0.150 0.000 1.092 91 L CA 0.668 55.548 54.840 0.066 0.000 0.759 91 L CB -0.358 41.748 42.059 0.077 0.000 0.903 91 L HN 0.132 nan 8.230 nan 0.000 0.435 92 L N -0.752 120.568 121.223 0.162 0.000 2.217 92 L HA -0.116 4.224 4.340 -0.001 0.000 0.211 92 L C 2.662 179.651 176.870 0.199 0.000 1.107 92 L CA 0.805 55.788 54.840 0.239 0.000 0.783 92 L CB -0.411 41.736 42.059 0.147 0.000 0.919 92 L HN 0.215 nan 8.230 nan 0.000 0.442 93 R N -0.021 120.536 120.500 0.095 0.000 2.148 93 R HA -0.103 4.236 4.340 -0.001 0.000 0.227 93 R C 1.624 177.921 176.300 -0.004 0.000 1.103 93 R CA 0.635 56.767 56.100 0.054 0.000 0.983 93 R CB -0.133 30.184 30.300 0.029 0.000 0.874 93 R HN 0.288 nan 8.270 nan 0.000 0.451 94 E N -0.084 120.055 120.200 -0.103 0.000 2.515 94 E HA -0.141 4.208 4.350 -0.001 0.000 0.201 94 E C 0.523 176.857 176.600 -0.444 0.000 1.071 94 E CA 1.016 57.237 56.400 -0.299 0.000 0.880 94 E CB 0.019 29.446 29.700 -0.455 0.000 0.828 94 E HN 0.510 nan 8.360 nan 0.000 0.540 95 Y N -1.142 119.169 120.300 0.018 0.000 2.426 95 Y HA 0.296 4.846 4.550 -0.001 0.000 0.249 95 Y C 0.595 176.513 175.900 0.029 0.000 1.103 95 Y CA -0.237 57.876 58.100 0.022 0.000 1.256 95 Y CB 1.189 39.661 38.460 0.021 0.000 1.208 95 Y HN -0.212 nan 8.280 nan 0.000 0.519 96 S N -0.581 115.208 115.700 0.148 0.000 2.596 96 S HA 0.213 4.682 4.470 -0.001 0.000 0.305 96 S C -0.317 174.330 174.600 0.079 0.000 1.086 96 S CA -0.573 57.692 58.200 0.109 0.000 0.909 96 S CB 0.566 63.842 63.200 0.127 0.000 1.106 96 S HN 0.144 nan 8.310 nan 0.000 0.450 97 E N 2.550 122.784 120.200 0.057 0.000 2.152 97 E HA 0.054 4.404 4.350 -0.001 0.000 0.192 97 E C 0.031 176.664 176.600 0.054 0.000 0.983 97 E CA 0.970 57.397 56.400 0.045 0.000 0.818 97 E CB 0.038 29.757 29.700 0.032 0.000 0.758 97 E HN 0.517 nan 8.360 nan 0.000 0.467 98 K N 1.191 121.628 120.400 0.062 0.000 2.167 98 K HA 0.264 4.583 4.320 -0.001 0.000 0.275 98 K C -0.458 176.196 176.600 0.090 0.000 1.103 98 K CA 0.019 56.346 56.287 0.067 0.000 0.963 98 K CB 0.191 32.729 32.500 0.063 0.000 1.243 98 K HN 0.107 nan 8.250 nan 0.000 0.407 99 I N 1.069 121.693 120.570 0.090 0.000 2.619 99 I HA 0.207 4.377 4.170 -0.001 0.000 0.292 99 I C -1.343 174.844 176.117 0.116 0.000 1.100 99 I CA -0.674 60.694 61.300 0.114 0.000 1.043 99 I CB 1.987 40.048 38.000 0.100 0.000 1.239 99 I HN 0.489 nan 8.210 nan 0.000 0.420 100 E N 7.898 128.200 120.200 0.169 0.000 2.145 100 E HA 0.409 4.758 4.350 -0.001 0.000 0.262 100 E C -1.278 175.445 176.600 0.205 0.000 0.883 100 E CA -0.664 55.840 56.400 0.172 0.000 0.748 100 E CB 1.335 31.139 29.700 0.172 0.000 1.140 100 E HN 0.570 nan 8.360 nan 0.000 0.417 101 I N 4.892 125.537 120.570 0.125 0.000 2.294 101 I HA 0.132 4.302 4.170 -0.001 0.000 0.295 101 I C 1.133 177.310 176.117 0.099 0.000 1.098 101 I CA -0.088 61.263 61.300 0.084 0.000 1.277 101 I CB 1.094 39.122 38.000 0.047 0.000 1.434 101 I HN 0.671 nan 8.210 nan 0.000 0.498 102 A N 4.847 127.753 122.820 0.144 0.000 1.968 102 A HA 0.024 4.343 4.320 -0.001 0.000 0.217 102 A C 1.093 178.718 177.584 0.068 0.000 1.169 102 A CA 1.402 53.534 52.037 0.159 0.000 0.638 102 A CB -0.047 19.144 19.000 0.318 0.000 0.812 102 A HN 0.717 nan 8.150 nan 0.000 0.446 103 S N -3.103 112.597 115.700 -0.001 0.000 2.703 103 S HA 0.375 4.844 4.470 -0.001 0.000 0.273 103 S C 0.515 175.070 174.600 -0.075 0.000 1.178 103 S CA 0.085 58.274 58.200 -0.020 0.000 0.838 103 S CB -0.082 63.105 63.200 -0.021 0.000 1.178 103 S HN 0.447 nan 8.310 nan 0.000 0.494 104 I N 1.203 121.762 120.570 -0.017 0.000 2.657 104 I HA -0.118 4.051 4.170 -0.001 0.000 0.261 104 I C 0.771 176.755 176.117 -0.221 0.000 1.212 104 I CA 2.295 63.605 61.300 0.016 0.000 1.453 104 I CB -0.158 37.978 38.000 0.228 0.000 1.092 104 I HN 0.789 nan 8.210 nan 0.000 0.452 105 D N -0.678 119.444 120.400 -0.462 0.000 2.636 105 D HA 0.123 4.763 4.640 -0.001 0.000 0.270 105 D C -0.341 175.191 176.300 -1.280 0.000 1.430 105 D CA -0.220 53.081 54.000 -1.166 0.000 0.796 105 D CB 0.047 40.366 40.800 -0.802 0.000 1.117 105 D HN 0.350 nan 8.370 nan 0.000 0.480 106 E N 0.156 119.899 120.200 -0.762 0.000 2.292 106 E HA 0.721 5.071 4.350 -0.001 0.000 0.272 106 E C -1.385 174.973 176.600 -0.404 0.000 0.881 106 E CA -1.100 54.926 56.400 -0.624 0.000 0.754 106 E CB 2.526 32.105 29.700 -0.202 0.000 1.201 106 E HN 0.246 nan 8.360 nan 0.000 0.425 107 A N 2.407 124.924 122.820 -0.505 0.000 2.547 107 A HA 0.622 4.942 4.320 -0.001 0.000 0.297 107 A C -2.010 175.461 177.584 -0.188 0.000 1.056 107 A CA -0.629 51.292 52.037 -0.192 0.000 0.688 107 A CB 0.842 19.773 19.000 -0.116 0.000 1.282 107 A HN 0.548 nan 8.150 nan 0.000 0.400 108 Y N 0.978 121.380 120.300 0.169 0.000 2.352 108 Y HA 0.634 5.183 4.550 -0.001 0.000 0.339 108 Y C -0.439 175.536 175.900 0.126 0.000 0.992 108 Y CA -0.717 57.512 58.100 0.215 0.000 1.100 108 Y CB 1.829 40.411 38.460 0.204 0.000 1.192 108 Y HN 0.466 nan 8.280 nan 0.000 0.458 109 L N 3.639 125.012 121.223 0.250 0.000 2.356 109 L HA 0.297 4.636 4.340 -0.001 0.000 0.277 109 L C -0.475 176.500 176.870 0.176 0.000 0.996 109 L CA -0.856 54.091 54.840 0.178 0.000 0.822 109 L CB 1.443 43.580 42.059 0.130 0.000 1.256 109 L HN 0.563 nan 8.230 nan 0.000 0.413 110 D N 4.123 124.610 120.400 0.146 0.000 2.393 110 D HA 0.169 4.809 4.640 -0.001 0.000 0.232 110 D C 0.673 177.037 176.300 0.106 0.000 1.192 110 D CA -0.159 53.915 54.000 0.123 0.000 0.882 110 D CB 0.716 41.571 40.800 0.093 0.000 1.038 110 D HN 0.559 nan 8.370 nan 0.000 0.499 111 I N 0.753 121.389 120.570 0.110 0.000 3.874 111 I HA 0.144 4.313 4.170 -0.001 0.000 0.331 111 I C 1.065 177.227 176.117 0.075 0.000 1.489 111 I CA -0.570 60.787 61.300 0.096 0.000 1.187 111 I CB 0.208 38.268 38.000 0.101 0.000 1.150 111 I HN -0.035 nan 8.210 nan 0.000 0.412 112 S N 1.573 117.312 115.700 0.065 0.000 2.370 112 S HA -0.141 4.328 4.470 -0.001 0.000 0.226 112 S C 0.951 175.569 174.600 0.030 0.000 1.033 112 S CA 1.586 59.810 58.200 0.040 0.000 1.011 112 S CB -0.275 62.946 63.200 0.035 0.000 0.852 112 S HN 0.602 nan 8.310 nan 0.000 0.457 113 D N 0.578 121.000 120.400 0.037 0.000 2.538 113 D HA 0.165 4.805 4.640 -0.001 0.000 0.234 113 D C 0.834 177.158 176.300 0.039 0.000 1.191 113 D CA 0.152 54.170 54.000 0.031 0.000 0.828 113 D CB 0.378 41.195 40.800 0.029 0.000 0.981 113 D HN 0.272 nan 8.370 nan 0.000 0.490 114 K N -0.573 119.855 120.400 0.047 0.000 2.548 114 K HA 0.145 4.465 4.320 -0.001 0.000 0.209 114 K C 0.815 177.446 176.600 0.052 0.000 1.420 114 K CA 0.361 56.683 56.287 0.058 0.000 0.985 114 K CB 1.536 34.086 32.500 0.083 0.000 1.249 114 K HN 0.112 nan 8.250 nan 0.000 0.557 115 V N -1.444 118.496 119.914 0.043 0.000 3.158 115 V HA 0.546 4.666 4.120 -0.001 0.000 0.311 115 V C 0.236 176.334 176.094 0.008 0.000 1.181 115 V CA -1.079 61.242 62.300 0.035 0.000 1.054 115 V CB 2.450 34.304 31.823 0.051 0.000 1.085 115 V HN -0.017 nan 8.190 nan 0.000 0.446 116 R N 0.113 120.610 120.500 -0.005 0.000 2.509 116 R HA 0.388 4.727 4.340 -0.001 0.000 0.297 116 R C -0.918 175.339 176.300 -0.073 0.000 0.951 116 R CA 0.449 56.530 56.100 -0.033 0.000 1.103 116 R CB 0.469 30.758 30.300 -0.019 0.000 1.283 116 R HN 1.059 nan 8.270 nan 0.000 0.534 117 D N -3.547 116.810 120.400 -0.072 0.000 2.671 117 D HA 0.010 4.650 4.640 -0.001 0.000 0.273 117 D C -0.264 176.007 176.300 -0.050 0.000 1.264 117 D CA -0.778 53.145 54.000 -0.129 0.000 0.788 117 D CB -0.050 40.715 40.800 -0.058 0.000 1.324 117 D HN -0.275 nan 8.370 nan 0.000 0.424 118 Y N -0.394 119.930 120.300 0.040 0.000 2.680 118 Y HA 0.118 4.667 4.550 -0.001 0.000 0.303 118 Y C 2.299 178.244 175.900 0.075 0.000 1.166 118 Y CA 0.509 58.645 58.100 0.060 0.000 1.344 118 Y CB -0.272 38.217 38.460 0.047 0.000 1.002 118 Y HN 0.435 nan 8.280 nan 0.000 0.537 119 R N 0.433 121.037 120.500 0.175 0.000 2.066 119 R HA -0.073 4.267 4.340 -0.001 0.000 0.224 119 R C 1.796 178.189 176.300 0.154 0.000 1.122 119 R CA 1.182 57.355 56.100 0.122 0.000 0.974 119 R CB 0.036 30.369 30.300 0.055 0.000 0.871 119 R HN 0.304 nan 8.270 nan 0.000 0.435 120 E N 0.336 120.606 120.200 0.116 0.000 2.110 120 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 120 E C 1.942 178.618 176.600 0.126 0.000 0.988 120 E CA 1.047 57.509 56.400 0.103 0.000 0.804 120 E CB -0.076 29.664 29.700 0.067 0.000 0.745 120 E HN 0.431 nan 8.360 nan 0.000 0.458 121 A N 1.211 124.125 122.820 0.157 0.000 1.865 121 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 121 A C 2.060 179.735 177.584 0.151 0.000 1.191 121 A CA 1.626 53.760 52.037 0.162 0.000 0.623 121 A CB -1.052 18.100 19.000 0.254 0.000 0.826 121 A HN 0.404 nan 8.150 nan 0.000 0.444 122 Y N 1.575 121.919 120.300 0.073 0.000 2.102 122 Y HA -0.304 4.245 4.550 -0.001 0.000 0.280 122 Y C 2.334 178.242 175.900 0.014 0.000 1.178 122 Y CA 2.391 60.514 58.100 0.038 0.000 1.146 122 Y CB -0.193 38.291 38.460 0.040 0.000 0.968 122 Y HN 0.378 nan 8.280 nan 0.000 0.504 123 N N 0.135 118.961 118.700 0.209 0.000 2.188 123 N HA -0.169 4.571 4.740 -0.001 0.000 0.184 123 N C 1.820 177.324 175.510 -0.010 0.000 1.018 123 N CA 1.368 54.480 53.050 0.103 0.000 0.858 123 N CB -0.589 37.970 38.487 0.121 0.000 0.989 123 N HN 0.381 nan 8.380 nan 0.000 0.426 124 L N 1.403 122.622 121.223 -0.007 0.000 2.131 124 L HA 0.037 4.376 4.340 -0.001 0.000 0.210 124 L C 2.103 178.865 176.870 -0.180 0.000 1.092 124 L CA 1.431 56.229 54.840 -0.069 0.000 0.759 124 L CB -1.014 41.030 42.059 -0.026 0.000 0.903 124 L HN 0.097 nan 8.230 nan 0.000 0.435 125 G N -0.485 108.213 108.800 -0.170 0.000 2.421 125 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 125 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 125 G C 1.604 176.353 174.900 -0.252 0.000 1.171 125 G CA 1.042 46.004 45.100 -0.231 0.000 0.775 125 G HN 0.422 nan 8.290 nan 0.000 0.543 126 L N -0.065 121.006 121.223 -0.253 0.000 2.017 126 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 126 L C 2.861 179.651 176.870 -0.134 0.000 1.073 126 L CA 1.371 56.096 54.840 -0.190 0.000 0.745 126 L CB -0.456 41.519 42.059 -0.139 0.000 0.894 126 L HN 0.283 nan 8.230 nan 0.000 0.432 127 E N 0.240 120.368 120.200 -0.121 0.000 2.070 127 E HA -0.263 4.086 4.350 -0.001 0.000 0.197 127 E C 2.251 178.766 176.600 -0.142 0.000 1.004 127 E CA 1.503 57.852 56.400 -0.084 0.000 0.805 127 E CB -0.107 29.563 29.700 -0.049 0.000 0.744 127 E HN 0.475 nan 8.360 nan 0.000 0.451 128 I N 0.695 121.080 120.570 -0.308 0.000 2.252 128 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 128 I C 2.274 178.294 176.117 -0.162 0.000 1.102 128 I CA 1.172 62.267 61.300 -0.341 0.000 1.385 128 I CB -0.185 37.543 38.000 -0.453 0.000 1.064 128 I HN 0.025 nan 8.210 nan 0.000 0.414 129 K N 0.614 120.924 120.400 -0.150 0.000 2.097 129 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 129 K C 1.885 178.440 176.600 -0.075 0.000 1.049 129 K CA 1.333 57.554 56.287 -0.109 0.000 0.933 129 K CB -0.187 32.246 32.500 -0.113 0.000 0.717 129 K HN 0.307 nan 8.250 nan 0.000 0.442 130 N N 1.076 119.738 118.700 -0.063 0.000 2.216 130 N HA -0.142 4.598 4.740 -0.001 0.000 0.183 130 N C 1.675 177.177 175.510 -0.014 0.000 1.017 130 N CA 1.035 54.065 53.050 -0.032 0.000 0.861 130 N CB -0.082 38.393 38.487 -0.020 0.000 0.986 130 N HN 0.065 nan 8.380 nan 0.000 0.428 131 K N 1.647 122.049 120.400 0.004 0.000 2.032 131 K HA 0.030 4.349 4.320 -0.001 0.000 0.209 131 K C 1.908 178.514 176.600 0.011 0.000 1.048 131 K CA 0.978 57.291 56.287 0.043 0.000 0.927 131 K CB -0.360 32.224 32.500 0.140 0.000 0.712 131 K HN 0.130 nan 8.250 nan 0.000 0.441 132 I N 0.130 120.687 120.570 -0.022 0.000 2.202 132 I HA -0.205 3.965 4.170 -0.001 0.000 0.242 132 I C 2.138 178.216 176.117 -0.066 0.000 1.091 132 I CA 0.647 61.910 61.300 -0.063 0.000 1.368 132 I CB -0.321 37.607 38.000 -0.120 0.000 1.058 132 I HN 0.158 nan 8.210 nan 0.000 0.410 133 L N 1.068 122.256 121.223 -0.058 0.000 2.079 133 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 133 L C 2.387 179.238 176.870 -0.031 0.000 1.081 133 L CA 1.896 56.708 54.840 -0.047 0.000 0.752 133 L CB -0.671 41.365 42.059 -0.038 0.000 0.896 133 L HN 0.256 nan 8.230 nan 0.000 0.433 134 E N -0.874 119.313 120.200 -0.021 0.000 2.015 134 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 134 E C 1.974 178.566 176.600 -0.012 0.000 0.991 134 E CA 1.065 57.458 56.400 -0.011 0.000 0.802 134 E CB 0.062 29.761 29.700 -0.001 0.000 0.759 134 E HN 0.334 nan 8.360 nan 0.000 0.447 135 K N 0.088 120.480 120.400 -0.013 0.000 2.097 135 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 135 K C 1.548 178.135 176.600 -0.021 0.000 1.050 135 K CA 1.021 57.300 56.287 -0.013 0.000 0.938 135 K CB 0.139 32.634 32.500 -0.009 0.000 0.718 135 K HN 0.176 nan 8.250 nan 0.000 0.442 136 E N -0.008 120.171 120.200 -0.036 0.000 2.601 136 E HA 0.061 4.410 4.350 -0.001 0.000 0.219 136 E C -0.433 176.141 176.600 -0.044 0.000 0.964 136 E CA -0.108 56.267 56.400 -0.041 0.000 1.050 136 E CB 0.728 30.391 29.700 -0.062 0.000 1.068 136 E HN -0.013 nan 8.360 nan 0.000 0.496 137 K N 0.914 121.289 120.400 -0.041 0.000 3.096 137 K HA -0.164 4.156 4.320 -0.001 0.000 0.266 137 K C -0.277 176.292 176.600 -0.051 0.000 1.043 137 K CA 0.549 56.815 56.287 -0.036 0.000 0.758 137 K CB -1.486 31.001 32.500 -0.022 0.000 1.260 137 K HN 0.187 nan 8.250 nan 0.000 0.481 138 I N 1.209 121.732 120.570 -0.078 0.000 2.436 138 I HA 0.145 4.315 4.170 -0.001 0.000 0.289 138 I C 1.032 177.086 176.117 -0.105 0.000 1.010 138 I CA -0.452 60.786 61.300 -0.104 0.000 1.098 138 I CB 1.937 39.847 38.000 -0.149 0.000 1.266 138 I HN 0.154 nan 8.210 nan 0.000 0.434 139 T N 4.425 118.931 114.554 -0.081 0.000 2.882 139 T HA 0.727 5.077 4.350 -0.001 0.000 0.287 139 T C -0.128 174.548 174.700 -0.041 0.000 0.992 139 T CA -0.543 61.526 62.100 -0.051 0.000 1.076 139 T CB 1.669 70.533 68.868 -0.006 0.000 0.961 139 T HN 0.485 nan 8.240 nan 0.000 0.490 140 V N -0.372 119.524 119.914 -0.030 0.000 3.078 140 V HA 0.836 4.956 4.120 -0.001 0.000 0.311 140 V C -0.449 175.630 176.094 -0.025 0.000 1.138 140 V CA -0.914 61.392 62.300 0.010 0.000 1.007 140 V CB 1.855 33.703 31.823 0.043 0.000 1.045 140 V HN 0.987 nan 8.190 nan 0.000 0.432 141 T N 2.234 116.767 114.554 -0.035 0.000 2.771 141 T HA 0.655 5.005 4.350 -0.001 0.000 0.281 141 T C -0.429 174.215 174.700 -0.093 0.000 0.982 141 T CA -0.273 61.797 62.100 -0.049 0.000 0.978 141 T CB 1.363 70.225 68.868 -0.009 0.000 0.930 141 T HN 0.732 nan 8.240 nan 0.000 0.447 142 V N 2.887 122.751 119.914 -0.084 0.000 2.427 142 V HA 0.756 4.876 4.120 -0.001 0.000 0.286 142 V C 0.658 176.746 176.094 -0.009 0.000 1.034 142 V CA -0.579 61.670 62.300 -0.086 0.000 0.893 142 V CB 1.696 33.443 31.823 -0.126 0.000 0.982 142 V HN 1.020 nan 8.190 nan 0.000 0.452 143 G N 4.872 113.714 108.800 0.070 0.000 2.530 143 G HA2 0.773 4.733 3.960 -0.001 0.000 0.316 143 G HA3 0.773 4.733 3.960 -0.001 0.000 0.316 143 G C -1.145 173.831 174.900 0.127 0.000 1.298 143 G CA -0.451 44.726 45.100 0.129 0.000 0.948 143 G HN 0.583 nan 8.290 nan 0.000 0.486 144 I N 1.261 121.877 120.570 0.076 0.000 2.545 144 I HA 0.690 4.860 4.170 -0.001 0.000 0.292 144 I C 0.091 176.192 176.117 -0.027 0.000 1.040 144 I CA -0.542 60.799 61.300 0.069 0.000 1.068 144 I CB 2.366 40.408 38.000 0.069 0.000 1.251 144 I HN 0.610 nan 8.210 nan 0.000 0.424 145 S N 2.876 118.611 115.700 0.059 0.000 2.715 145 S HA 0.255 4.725 4.470 -0.001 0.000 0.284 145 S C -0.155 174.608 174.600 0.271 0.000 1.216 145 S CA -0.562 57.644 58.200 0.010 0.000 0.970 145 S CB 1.060 64.313 63.200 0.088 0.000 1.273 145 S HN 0.742 nan 8.310 nan 0.000 0.509 146 K N 0.420 120.980 120.400 0.267 0.000 2.400 146 K HA 0.223 4.542 4.320 -0.001 0.000 0.194 146 K C 0.178 176.928 176.600 0.249 0.000 1.033 146 K CA 0.492 56.947 56.287 0.280 0.000 1.021 146 K CB -0.391 32.239 32.500 0.217 0.000 0.808 146 K HN 0.475 nan 8.250 nan 0.000 0.505 147 N N -0.538 118.338 118.700 0.293 0.000 2.927 147 N HA 0.133 4.872 4.740 -0.001 0.000 0.248 147 N C -0.335 175.337 175.510 0.270 0.000 1.443 147 N CA -1.042 52.191 53.050 0.304 0.000 0.870 147 N CB 1.171 39.923 38.487 0.442 0.000 1.444 147 N HN -0.232 nan 8.380 nan 0.000 0.519 148 K N -0.326 120.205 120.400 0.218 0.000 2.020 148 K HA -0.133 4.186 4.320 -0.001 0.000 0.212 148 K C 1.417 178.025 176.600 0.013 0.000 1.050 148 K CA 2.136 58.453 56.287 0.050 0.000 0.929 148 K CB -0.569 31.740 32.500 -0.318 0.000 0.714 148 K HN 0.356 nan 8.250 nan 0.000 0.443 149 V N 0.903 120.740 119.914 -0.128 0.000 2.255 149 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 149 V C 2.128 178.009 176.094 -0.356 0.000 1.051 149 V CA 1.904 63.985 62.300 -0.366 0.000 1.018 149 V CB -0.581 30.808 31.823 -0.723 0.000 0.641 149 V HN 0.166 nan 8.190 nan 0.000 0.445 150 F N 0.479 120.391 119.950 -0.063 0.000 2.325 150 F HA 0.024 4.551 4.527 -0.001 0.000 0.299 150 F C 2.357 178.143 175.800 -0.023 0.000 1.090 150 F CA 0.981 58.955 58.000 -0.043 0.000 1.392 150 F CB -0.897 38.090 39.000 -0.021 0.000 1.053 150 F HN 0.069 nan 8.300 nan 0.000 0.521 151 A N -0.034 122.882 122.820 0.160 0.000 1.902 151 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 151 A C 2.256 179.854 177.584 0.023 0.000 1.181 151 A CA 1.885 54.008 52.037 0.144 0.000 0.623 151 A CB -0.695 18.450 19.000 0.240 0.000 0.818 151 A HN 0.344 nan 8.150 nan 0.000 0.443 152 K N -0.297 119.968 120.400 -0.224 0.000 2.097 152 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 152 K C 1.739 178.254 176.600 -0.140 0.000 1.050 152 K CA 1.445 57.434 56.287 -0.498 0.000 0.938 152 K CB -0.297 31.815 32.500 -0.646 0.000 0.718 152 K HN 0.495 nan 8.250 nan 0.000 0.442 153 I N 0.949 121.459 120.570 -0.100 0.000 2.394 153 I HA -0.230 3.940 4.170 -0.001 0.000 0.251 153 I C 2.415 178.556 176.117 0.040 0.000 1.136 153 I CA 0.926 62.205 61.300 -0.034 0.000 1.425 153 I CB -0.333 37.641 38.000 -0.044 0.000 1.079 153 I HN 0.265 nan 8.210 nan 0.000 0.425 154 A N 0.963 123.826 122.820 0.071 0.000 1.883 154 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 154 A C 2.577 180.211 177.584 0.083 0.000 1.186 154 A CA 2.019 54.103 52.037 0.078 0.000 0.624 154 A CB -0.886 18.163 19.000 0.081 0.000 0.822 154 A HN 0.421 nan 8.150 nan 0.000 0.444 155 A N -0.077 122.820 122.820 0.127 0.000 1.877 155 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 155 A C 1.793 179.442 177.584 0.108 0.000 1.186 155 A CA 1.896 54.025 52.037 0.152 0.000 0.620 155 A CB -0.708 18.494 19.000 0.338 0.000 0.822 155 A HN 0.475 nan 8.150 nan 0.000 0.443 156 D N -0.377 120.079 120.400 0.094 0.000 2.190 156 D HA -0.163 4.476 4.640 -0.001 0.000 0.200 156 D C 1.976 178.308 176.300 0.054 0.000 0.992 156 D CA 1.500 55.540 54.000 0.067 0.000 0.854 156 D CB -0.291 40.530 40.800 0.035 0.000 0.936 156 D HN 0.541 nan 8.370 nan 0.000 0.462 157 M N -0.086 119.543 119.600 0.048 0.000 2.236 157 M HA -0.004 4.476 4.480 -0.001 0.000 0.266 157 M C 2.132 178.451 176.300 0.032 0.000 1.070 157 M CA 0.984 56.306 55.300 0.037 0.000 1.137 157 M CB 0.095 32.716 32.600 0.035 0.000 1.378 157 M HN -0.068 nan 8.290 nan 0.000 0.426 158 A N 1.031 123.873 122.820 0.036 0.000 2.132 158 A HA 0.023 4.343 4.320 -0.001 0.000 0.213 158 A C 0.845 178.435 177.584 0.010 0.000 1.154 158 A CA -0.053 51.997 52.037 0.023 0.000 0.753 158 A CB -0.411 18.604 19.000 0.026 0.000 0.826 158 A HN 0.490 nan 8.150 nan 0.000 0.469 159 K N 1.193 121.611 120.400 0.029 0.000 2.380 159 K HA 0.346 4.665 4.320 -0.001 0.000 0.267 159 K C -2.608 173.973 176.600 -0.032 0.000 0.990 159 K CA -1.057 55.245 56.287 0.025 0.000 0.946 159 K CB 0.065 32.620 32.500 0.091 0.000 0.937 159 K HN 0.112 nan 8.250 nan 0.000 0.491 160 P HA 0.083 nan 4.420 nan 0.000 0.285 160 P C -0.776 176.474 177.300 -0.085 0.000 1.285 160 P CA -0.619 62.412 63.100 -0.114 0.000 0.854 160 P CB 0.576 32.069 31.700 -0.344 0.000 1.180 161 N N -1.176 117.508 118.700 -0.027 0.000 2.708 161 N HA -0.148 4.592 4.740 -0.001 0.000 0.251 161 N C 0.015 175.501 175.510 -0.040 0.000 1.017 161 N CA 1.266 54.299 53.050 -0.028 0.000 0.742 161 N CB -1.314 37.158 38.487 -0.025 0.000 0.943 161 N HN 0.751 nan 8.380 nan 0.000 0.539 162 G N -0.437 108.342 108.800 -0.036 0.000 3.108 162 G HA2 0.816 4.776 3.960 -0.001 0.000 0.268 162 G HA3 0.816 4.776 3.960 -0.001 0.000 0.268 162 G C -0.778 174.094 174.900 -0.047 0.000 1.361 162 G CA -0.422 44.659 45.100 -0.032 0.000 1.047 162 G HN 0.466 nan 8.290 nan 0.000 0.540 163 I N -0.622 119.927 120.570 -0.035 0.000 2.735 163 I HA 0.544 4.714 4.170 -0.001 0.000 0.287 163 I C -1.611 174.520 176.117 0.023 0.000 1.452 163 I CA -0.714 60.545 61.300 -0.068 0.000 1.061 163 I CB 1.936 39.801 38.000 -0.225 0.000 1.383 163 I HN 0.586 nan 8.210 nan 0.000 0.425 164 K N 6.299 126.725 120.400 0.044 0.000 2.502 164 K HA 0.762 5.081 4.320 -0.001 0.000 0.257 164 K C -2.134 174.508 176.600 0.070 0.000 0.938 164 K CA -0.607 55.734 56.287 0.091 0.000 0.819 164 K CB 2.581 35.116 32.500 0.058 0.000 1.333 164 K HN 0.390 nan 8.250 nan 0.000 0.434 165 V N 4.373 124.321 119.914 0.057 0.000 2.581 165 V HA 0.504 4.623 4.120 -0.001 0.000 0.303 165 V C -0.345 175.662 176.094 -0.145 0.000 1.041 165 V CA -0.774 61.483 62.300 -0.071 0.000 0.907 165 V CB 1.692 33.471 31.823 -0.074 0.000 0.994 165 V HN 0.674 nan 8.190 nan 0.000 0.442 166 I N 3.981 124.400 120.570 -0.253 0.000 2.502 166 I HA 0.270 4.440 4.170 -0.001 0.000 0.276 166 I C -0.301 175.600 176.117 -0.360 0.000 1.057 166 I CA -0.603 60.571 61.300 -0.210 0.000 1.163 166 I CB 1.333 39.279 38.000 -0.091 0.000 1.288 166 I HN 0.803 nan 8.210 nan 0.000 0.479 167 D N 3.008 123.224 120.400 -0.307 0.000 2.371 167 D HA 0.019 4.659 4.640 -0.001 0.000 0.242 167 D C 0.718 176.984 176.300 -0.056 0.000 1.218 167 D CA -0.279 53.624 54.000 -0.161 0.000 0.945 167 D CB 0.914 41.728 40.800 0.022 0.000 1.137 167 D HN 0.257 nan 8.370 nan 0.000 0.464 168 D N -0.604 119.844 120.400 0.079 0.000 2.133 168 D HA -0.224 4.416 4.640 -0.001 0.000 0.195 168 D C 1.572 177.835 176.300 -0.062 0.000 0.997 168 D CA 1.491 55.491 54.000 -0.001 0.000 0.840 168 D CB -0.259 40.566 40.800 0.043 0.000 0.947 168 D HN 0.775 nan 8.370 nan 0.000 0.452 169 E N 0.547 120.726 120.200 -0.034 0.000 2.077 169 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 169 E C 1.919 178.475 176.600 -0.073 0.000 0.989 169 E CA 1.033 57.406 56.400 -0.045 0.000 0.800 169 E CB 0.022 29.707 29.700 -0.024 0.000 0.746 169 E HN 0.306 nan 8.360 nan 0.000 0.452 170 E N -0.223 119.924 120.200 -0.089 0.000 2.204 170 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 170 E C 2.011 178.514 176.600 -0.161 0.000 0.989 170 E CA 0.880 57.221 56.400 -0.098 0.000 0.824 170 E CB 0.234 29.881 29.700 -0.088 0.000 0.756 170 E HN 0.157 nan 8.360 nan 0.000 0.477 171 V N 1.449 121.201 119.914 -0.269 0.000 2.255 171 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 171 V C 2.176 178.086 176.094 -0.306 0.000 1.051 171 V CA 2.305 64.294 62.300 -0.517 0.000 1.018 171 V CB -0.476 30.959 31.823 -0.647 0.000 0.641 171 V HN 0.254 nan 8.190 nan 0.000 0.445 172 K N -0.238 120.052 120.400 -0.183 0.000 2.103 172 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 172 K C 2.354 178.917 176.600 -0.061 0.000 1.048 172 K CA 1.635 57.864 56.287 -0.096 0.000 0.930 172 K CB -0.289 32.172 32.500 -0.066 0.000 0.716 172 K HN 0.335 nan 8.250 nan 0.000 0.444 173 R N 1.323 121.785 120.500 -0.064 0.000 2.070 173 R HA -0.111 4.229 4.340 -0.001 0.000 0.233 173 R C 2.161 178.453 176.300 -0.014 0.000 1.137 173 R CA 1.321 57.401 56.100 -0.034 0.000 0.945 173 R CB -0.256 30.023 30.300 -0.035 0.000 0.845 173 R HN 0.128 nan 8.270 nan 0.000 0.430 174 L N 0.539 121.755 121.223 -0.010 0.000 2.131 174 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 174 L C 2.381 179.297 176.870 0.076 0.000 1.092 174 L CA 0.982 55.855 54.840 0.054 0.000 0.759 174 L CB -0.395 41.748 42.059 0.139 0.000 0.903 174 L HN 0.278 nan 8.230 nan 0.000 0.435 175 I N -0.324 120.282 120.570 0.060 0.000 2.502 175 I HA -0.293 3.876 4.170 -0.001 0.000 0.258 175 I C 2.486 178.624 176.117 0.034 0.000 1.172 175 I CA 1.382 62.722 61.300 0.067 0.000 1.430 175 I CB -0.263 37.759 38.000 0.037 0.000 1.086 175 I HN 0.316 nan 8.210 nan 0.000 0.440 176 R N -0.290 120.223 120.500 0.020 0.000 2.225 176 R HA 0.090 4.430 4.340 -0.001 0.000 0.194 176 R C 1.950 178.257 176.300 0.012 0.000 0.949 176 R CA 0.237 56.344 56.100 0.012 0.000 1.088 176 R CB 0.161 30.463 30.300 0.004 0.000 1.106 176 R HN 0.316 nan 8.270 nan 0.000 0.566 177 E N 0.950 121.158 120.200 0.014 0.000 2.075 177 E HA -0.028 4.322 4.350 -0.001 0.000 0.190 177 E C 0.183 176.793 176.600 0.017 0.000 0.969 177 E CA -0.094 56.313 56.400 0.012 0.000 0.815 177 E CB 0.065 29.770 29.700 0.009 0.000 0.776 177 E HN -0.071 nan 8.360 nan 0.000 0.457 178 L N 3.271 124.511 121.223 0.029 0.000 2.640 178 L HA -0.079 4.260 4.340 -0.001 0.000 0.280 178 L C -0.045 176.833 176.870 0.013 0.000 1.229 178 L CA 0.404 55.261 54.840 0.029 0.000 0.919 178 L CB 0.164 42.256 42.059 0.056 0.000 1.168 178 L HN -0.072 nan 8.230 nan 0.000 0.496 179 D N 4.694 125.097 120.400 0.005 0.000 2.412 179 D HA -0.105 4.535 4.640 -0.001 0.000 0.257 179 D C 1.376 177.670 176.300 -0.011 0.000 1.217 179 D CA 0.331 54.330 54.000 -0.003 0.000 0.897 179 D CB 0.456 41.254 40.800 -0.003 0.000 1.132 179 D HN 0.721 nan 8.370 nan 0.000 0.493 180 I N 3.589 124.150 120.570 -0.014 0.000 2.657 180 I HA -0.302 3.868 4.170 -0.001 0.000 0.261 180 I C 1.815 177.916 176.117 -0.026 0.000 1.212 180 I CA 1.063 62.349 61.300 -0.025 0.000 1.453 180 I CB 0.186 38.173 38.000 -0.021 0.000 1.092 180 I HN 0.501 nan 8.210 nan 0.000 0.452 181 A N -0.423 122.385 122.820 -0.019 0.000 2.066 181 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 181 A C 1.560 179.130 177.584 -0.023 0.000 1.157 181 A CA 1.280 53.307 52.037 -0.018 0.000 0.670 181 A CB -0.301 18.691 19.000 -0.013 0.000 0.804 181 A HN 0.408 nan 8.150 nan 0.000 0.453 182 D N -0.207 120.177 120.400 -0.027 0.000 2.319 182 D HA 0.161 4.800 4.640 -0.001 0.000 0.230 182 D C -0.146 176.118 176.300 -0.059 0.000 1.094 182 D CA 0.228 54.209 54.000 -0.033 0.000 0.856 182 D CB 0.257 41.044 40.800 -0.022 0.000 0.915 182 D HN 0.132 nan 8.370 nan 0.000 0.517 183 V N 2.279 122.152 119.914 -0.069 0.000 2.432 183 V HA 0.174 4.293 4.120 -0.001 0.000 0.275 183 V C -2.022 174.031 176.094 -0.067 0.000 1.043 183 V CA -1.734 60.500 62.300 -0.110 0.000 0.925 183 V CB 1.415 33.164 31.823 -0.124 0.000 0.985 183 V HN -0.118 nan 8.190 nan 0.000 0.466 184 P HA 0.170 nan 4.420 nan 0.000 0.261 184 P C 0.938 178.226 177.300 -0.020 0.000 1.183 184 P CA 1.562 64.619 63.100 -0.071 0.000 0.761 184 P CB 0.452 32.080 31.700 -0.120 0.000 0.785 185 G N 2.944 111.709 108.800 -0.057 0.000 2.213 185 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.226 185 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.226 185 G C 0.012 174.891 174.900 -0.035 0.000 0.992 185 G CA -0.526 44.519 45.100 -0.093 0.000 0.632 185 G HN 0.467 nan 8.290 nan 0.000 0.511 186 I N 2.714 123.283 120.570 -0.002 0.000 2.307 186 I HA 0.564 4.734 4.170 -0.001 0.000 0.289 186 I C 1.188 177.296 176.117 -0.016 0.000 1.021 186 I CA -0.387 60.913 61.300 0.000 0.000 1.224 186 I CB 0.188 38.194 38.000 0.010 0.000 1.376 186 I HN 0.173 nan 8.210 nan 0.000 0.470 187 G N 4.686 113.475 108.800 -0.019 0.000 2.557 187 G HA2 0.262 4.221 3.960 -0.001 0.000 0.302 187 G HA3 0.262 4.221 3.960 -0.001 0.000 0.302 187 G C 0.666 175.556 174.900 -0.017 0.000 1.311 187 G CA -0.559 44.529 45.100 -0.021 0.000 1.030 187 G HN 0.642 nan 8.290 nan 0.000 0.509 188 N N -0.854 117.837 118.700 -0.016 0.000 2.061 188 N HA -0.161 4.578 4.740 -0.001 0.000 0.193 188 N C 2.221 177.723 175.510 -0.014 0.000 1.030 188 N CA 1.038 54.079 53.050 -0.014 0.000 0.856 188 N CB -0.115 38.364 38.487 -0.013 0.000 1.023 188 N HN 0.424 nan 8.380 nan 0.000 0.424 189 I N 0.669 121.230 120.570 -0.015 0.000 2.208 189 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 189 I C 2.049 178.157 176.117 -0.016 0.000 1.097 189 I CA 1.153 62.443 61.300 -0.016 0.000 1.363 189 I CB -0.438 37.552 38.000 -0.017 0.000 1.051 189 I HN 0.204 nan 8.210 nan 0.000 0.413 190 T N 0.487 115.032 114.554 -0.015 0.000 2.896 190 T HA 0.003 4.353 4.350 -0.001 0.000 0.263 190 T C 2.055 176.748 174.700 -0.011 0.000 1.050 190 T CA 1.130 63.222 62.100 -0.013 0.000 1.140 190 T CB -0.156 68.706 68.868 -0.009 0.000 0.877 190 T HN 0.444 nan 8.240 nan 0.000 0.457 191 A N 1.389 124.203 122.820 -0.011 0.000 1.940 191 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 191 A C 2.179 179.756 177.584 -0.011 0.000 1.176 191 A CA 1.881 53.912 52.037 -0.010 0.000 0.631 191 A CB -0.483 18.510 19.000 -0.011 0.000 0.814 191 A HN 0.426 nan 8.150 nan 0.000 0.446 192 E N 0.334 120.527 120.200 -0.012 0.000 2.028 192 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 192 E C 1.947 178.539 176.600 -0.013 0.000 0.988 192 E CA 1.631 58.024 56.400 -0.012 0.000 0.799 192 E CB -0.226 29.468 29.700 -0.012 0.000 0.755 192 E HN 0.583 nan 8.360 nan 0.000 0.447 193 K N 0.004 120.395 120.400 -0.015 0.000 2.160 193 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 193 K C 2.199 178.788 176.600 -0.018 0.000 1.047 193 K CA 1.290 57.566 56.287 -0.018 0.000 0.930 193 K CB -0.218 32.270 32.500 -0.022 0.000 0.720 193 K HN 0.216 nan 8.250 nan 0.000 0.450 194 L N 0.824 122.038 121.223 -0.015 0.000 2.044 194 L HA -0.147 4.192 4.340 -0.001 0.000 0.205 194 L C 2.617 179.480 176.870 -0.012 0.000 1.075 194 L CA 1.151 55.983 54.840 -0.014 0.000 0.747 194 L CB -0.390 41.662 42.059 -0.011 0.000 0.903 194 L HN 0.155 nan 8.230 nan 0.000 0.435 195 K N 0.851 121.245 120.400 -0.011 0.000 2.103 195 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 195 K C 1.698 178.293 176.600 -0.009 0.000 1.048 195 K CA 1.291 57.573 56.287 -0.009 0.000 0.930 195 K CB 0.067 32.562 32.500 -0.008 0.000 0.716 195 K HN 0.111 nan 8.250 nan 0.000 0.444 196 K N 0.597 120.991 120.400 -0.011 0.000 2.665 196 K HA -0.020 4.300 4.320 -0.001 0.000 0.196 196 K C 0.397 176.989 176.600 -0.012 0.000 1.021 196 K CA 0.380 56.660 56.287 -0.011 0.000 1.066 196 K CB 0.125 32.617 32.500 -0.013 0.000 0.849 196 K HN 0.241 nan 8.250 nan 0.000 0.500 197 L N -1.858 119.358 121.223 -0.011 0.000 3.635 197 L HA 0.170 4.510 4.340 -0.001 0.000 0.338 197 L C 0.908 177.773 176.870 -0.008 0.000 1.275 197 L CA -0.111 54.723 54.840 -0.011 0.000 1.092 197 L CB 1.124 43.173 42.059 -0.015 0.000 1.465 197 L HN 0.240 nan 8.230 nan 0.000 0.625 198 G N 1.213 110.009 108.800 -0.006 0.000 2.220 198 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.269 198 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.269 198 G C 0.411 175.308 174.900 -0.004 0.000 0.977 198 G CA 0.282 45.379 45.100 -0.004 0.000 0.634 198 G HN 0.322 nan 8.290 nan 0.000 0.539 199 I N 1.424 121.991 120.570 -0.005 0.000 2.494 199 I HA 0.166 4.335 4.170 -0.001 0.000 0.289 199 I C 0.753 176.866 176.117 -0.006 0.000 1.106 199 I CA 0.112 61.409 61.300 -0.005 0.000 1.369 199 I CB 0.443 38.439 38.000 -0.007 0.000 1.410 199 I HN 0.089 nan 8.210 nan 0.000 0.523 200 N N 5.273 123.970 118.700 -0.004 0.000 2.082 200 N HA 0.148 4.887 4.740 -0.001 0.000 0.228 200 N C -0.426 175.082 175.510 -0.004 0.000 1.341 200 N CA -0.030 53.017 53.050 -0.005 0.000 0.873 200 N CB 1.092 39.577 38.487 -0.003 0.000 1.137 200 N HN 0.460 nan 8.380 nan 0.000 0.505 201 K N 0.551 120.949 120.400 -0.003 0.000 2.502 201 K HA 0.379 4.698 4.320 -0.001 0.000 0.257 201 K C 1.083 177.682 176.600 -0.002 0.000 0.938 201 K CA -0.599 55.688 56.287 0.000 0.000 0.819 201 K CB 2.048 34.551 32.500 0.005 0.000 1.333 201 K HN -0.178 nan 8.250 nan 0.000 0.434 202 L N 0.915 122.137 121.223 -0.002 0.000 2.013 202 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 202 L C 2.333 179.205 176.870 0.002 0.000 1.073 202 L CA 1.344 56.179 54.840 -0.009 0.000 0.753 202 L CB -0.391 41.667 42.059 -0.002 0.000 0.890 202 L HN 0.493 nan 8.230 nan 0.000 0.432 203 V N 0.317 120.237 119.914 0.010 0.000 2.317 203 V HA -0.354 3.766 4.120 -0.001 0.000 0.251 203 V C 1.905 178.006 176.094 0.011 0.000 1.065 203 V CA 2.378 64.685 62.300 0.012 0.000 1.049 203 V CB -0.466 31.363 31.823 0.010 0.000 0.651 203 V HN 0.526 nan 8.190 nan 0.000 0.450 204 D N -0.023 120.382 120.400 0.008 0.000 2.357 204 D HA -0.142 4.498 4.640 -0.001 0.000 0.216 204 D C 2.103 178.411 176.300 0.013 0.000 0.973 204 D CA 1.744 55.749 54.000 0.009 0.000 0.912 204 D CB -0.231 40.572 40.800 0.004 0.000 0.900 204 D HN 0.784 nan 8.370 nan 0.000 0.501 205 T N -2.219 112.344 114.554 0.016 0.000 3.067 205 T HA 0.054 4.404 4.350 -0.001 0.000 0.261 205 T C 2.129 176.858 174.700 0.047 0.000 1.110 205 T CA 0.057 62.174 62.100 0.028 0.000 1.113 205 T CB -0.191 68.692 68.868 0.025 0.000 0.917 205 T HN 0.126 nan 8.240 nan 0.000 0.499 206 L N 1.803 123.047 121.223 0.036 0.000 2.270 206 L HA 0.105 4.445 4.340 -0.001 0.000 0.210 206 L C 2.989 179.882 176.870 0.037 0.000 1.104 206 L CA 1.101 55.964 54.840 0.039 0.000 0.804 206 L CB -0.386 41.688 42.059 0.025 0.000 0.937 206 L HN 0.449 nan 8.230 nan 0.000 0.450 207 S N -0.617 115.101 115.700 0.030 0.000 2.478 207 S HA 0.050 4.520 4.470 -0.001 0.000 0.222 207 S C 0.873 175.492 174.600 0.032 0.000 1.008 207 S CA -0.287 57.929 58.200 0.026 0.000 0.928 207 S CB -0.123 63.088 63.200 0.018 0.000 0.781 207 S HN 0.262 nan 8.310 nan 0.000 0.518 208 I N 2.132 122.723 120.570 0.036 0.000 2.638 208 I HA 0.208 4.378 4.170 -0.001 0.000 0.286 208 I C 0.291 176.443 176.117 0.058 0.000 1.088 208 I CA -0.589 60.731 61.300 0.035 0.000 1.397 208 I CB 1.049 39.061 38.000 0.020 0.000 1.414 208 I HN 0.234 nan 8.210 nan 0.000 0.566 209 E N 5.238 125.467 120.200 0.048 0.000 2.415 209 E HA -0.113 4.236 4.350 -0.001 0.000 0.260 209 E C 0.320 176.977 176.600 0.095 0.000 1.016 209 E CA 0.101 56.545 56.400 0.073 0.000 0.924 209 E CB 0.531 30.257 29.700 0.044 0.000 0.961 209 E HN 0.578 nan 8.360 nan 0.000 0.459 210 F N 5.272 125.225 119.950 0.005 0.000 2.015 210 F HA -0.307 4.220 4.527 -0.001 0.000 0.297 210 F C 1.594 177.398 175.800 0.007 0.000 1.141 210 F CA 2.199 60.203 58.000 0.007 0.000 1.192 210 F CB -0.066 38.938 39.000 0.008 0.000 0.957 210 F HN 0.610 nan 8.300 nan 0.000 0.491 211 D N 0.214 120.615 120.400 0.000 0.000 2.280 211 D HA -0.237 4.402 4.640 -0.001 0.000 0.206 211 D C 2.149 178.359 176.300 -0.151 0.000 0.988 211 D CA 1.370 55.303 54.000 -0.112 0.000 0.886 211 D CB -0.366 40.463 40.800 0.048 0.000 0.914 211 D HN 0.430 nan 8.370 nan 0.000 0.473 212 K N 0.229 120.566 120.400 -0.104 0.000 2.031 212 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 212 K C 2.156 178.681 176.600 -0.126 0.000 1.049 212 K CA 0.339 56.576 56.287 -0.082 0.000 0.939 212 K CB -0.048 32.430 32.500 -0.038 0.000 0.717 212 K HN -0.005 nan 8.250 nan 0.000 0.438 213 L N 1.904 123.023 121.223 -0.173 0.000 2.056 213 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 213 L C 2.274 178.989 176.870 -0.259 0.000 1.078 213 L CA 1.802 56.533 54.840 -0.182 0.000 0.749 213 L CB -0.527 41.435 42.059 -0.161 0.000 0.901 213 L HN 0.105 nan 8.230 nan 0.000 0.433 214 K N -0.565 119.553 120.400 -0.470 0.000 2.009 214 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 214 K C 1.961 178.427 176.600 -0.224 0.000 1.049 214 K CA 1.677 57.692 56.287 -0.453 0.000 0.929 214 K CB -0.852 31.220 32.500 -0.713 0.000 0.714 214 K HN 0.456 nan 8.250 nan 0.000 0.440 215 G N 0.728 109.420 108.800 -0.181 0.000 2.501 215 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 215 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 215 G C 1.278 176.129 174.900 -0.082 0.000 1.114 215 G CA 0.923 45.961 45.100 -0.102 0.000 0.757 215 G HN 0.330 nan 8.290 nan 0.000 0.559 216 M N 0.569 120.113 119.600 -0.093 0.000 2.412 216 M HA 0.300 4.780 4.480 -0.001 0.000 0.263 216 M C 2.050 178.314 176.300 -0.059 0.000 1.122 216 M CA 0.825 56.085 55.300 -0.067 0.000 1.179 216 M CB -0.047 32.515 32.600 -0.062 0.000 1.335 216 M HN 0.309 nan 8.290 nan 0.000 0.465 217 I N -2.293 118.235 120.570 -0.070 0.000 4.025 217 I HA 0.584 4.754 4.170 -0.001 0.000 0.336 217 I C 0.491 176.580 176.117 -0.047 0.000 1.390 217 I CA 0.032 61.302 61.300 -0.049 0.000 1.099 217 I CB -0.387 37.592 38.000 -0.035 0.000 1.049 217 I HN 0.347 nan 8.210 nan 0.000 0.394 218 G N 2.161 110.922 108.800 -0.065 0.000 2.692 218 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 218 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 218 G C 0.063 174.931 174.900 -0.053 0.000 1.243 218 G CA 0.133 45.203 45.100 -0.049 0.000 0.782 218 G HN 0.508 nan 8.290 nan 0.000 0.625 219 E N 0.563 120.749 120.200 -0.023 0.000 2.051 219 E HA -0.020 4.329 4.350 -0.001 0.000 0.192 219 E C 2.808 179.465 176.600 0.096 0.000 0.991 219 E CA 2.048 58.468 56.400 0.034 0.000 0.799 219 E CB -0.218 29.532 29.700 0.082 0.000 0.748 219 E HN 1.156 nan 8.360 nan 0.000 0.449 220 A N 1.190 124.050 122.820 0.066 0.000 1.865 220 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 220 A C 2.109 179.760 177.584 0.112 0.000 1.191 220 A CA 1.989 54.072 52.037 0.078 0.000 0.623 220 A CB -0.485 18.531 19.000 0.026 0.000 0.826 220 A HN 0.166 nan 8.150 nan 0.000 0.444 221 K N -0.464 119.982 120.400 0.078 0.000 2.097 221 K HA -0.004 4.315 4.320 -0.001 0.000 0.206 221 K C 2.261 178.963 176.600 0.170 0.000 1.049 221 K CA 1.016 57.382 56.287 0.132 0.000 0.933 221 K CB -0.307 32.231 32.500 0.065 0.000 0.717 221 K HN 0.465 nan 8.250 nan 0.000 0.442 222 A N 1.824 124.705 122.820 0.101 0.000 1.865 222 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 222 A C 1.834 179.565 177.584 0.246 0.000 1.191 222 A CA 1.700 53.795 52.037 0.097 0.000 0.623 222 A CB -0.346 18.599 19.000 -0.092 0.000 0.826 222 A HN 0.188 nan 8.150 nan 0.000 0.444 223 K N -1.743 118.839 120.400 0.303 0.000 2.097 223 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 223 K C 2.007 178.742 176.600 0.226 0.000 1.049 223 K CA 1.623 58.073 56.287 0.272 0.000 0.933 223 K CB -0.429 32.205 32.500 0.223 0.000 0.717 223 K HN 0.615 nan 8.250 nan 0.000 0.442 224 Y N 2.182 122.542 120.300 0.101 0.000 2.070 224 Y HA -0.220 4.329 4.550 -0.001 0.000 0.280 224 Y C 1.913 177.847 175.900 0.057 0.000 1.148 224 Y CA 1.401 59.551 58.100 0.084 0.000 1.125 224 Y CB -0.549 37.934 38.460 0.038 0.000 0.975 224 Y HN -0.102 nan 8.280 nan 0.000 0.492 225 L N -0.346 120.823 121.223 -0.091 0.000 2.042 225 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 225 L C 2.557 179.360 176.870 -0.110 0.000 1.076 225 L CA 1.628 56.342 54.840 -0.210 0.000 0.749 225 L CB -0.615 41.413 42.059 -0.051 0.000 0.893 225 L HN 0.307 nan 8.230 nan 0.000 0.432 226 I N -0.338 120.238 120.570 0.011 0.000 2.142 226 I HA -0.320 3.850 4.170 -0.001 0.000 0.240 226 I C 2.835 178.965 176.117 0.021 0.000 1.078 226 I CA 1.681 63.007 61.300 0.043 0.000 1.343 226 I CB -0.362 37.707 38.000 0.115 0.000 1.046 226 I HN 0.371 nan 8.210 nan 0.000 0.405 227 S N 1.162 116.883 115.700 0.035 0.000 2.400 227 S HA -0.186 4.283 4.470 -0.001 0.000 0.232 227 S C 1.994 176.631 174.600 0.062 0.000 1.025 227 S CA 1.146 59.382 58.200 0.061 0.000 0.993 227 S CB -0.845 62.425 63.200 0.116 0.000 0.808 227 S HN 0.418 nan 8.310 nan 0.000 0.478 228 L N 0.978 122.180 121.223 -0.035 0.000 2.072 228 L HA 0.046 4.385 4.340 -0.001 0.000 0.205 228 L C 3.197 180.090 176.870 0.038 0.000 1.079 228 L CA 1.031 55.845 54.840 -0.042 0.000 0.752 228 L CB -0.794 41.066 42.059 -0.332 0.000 0.906 228 L HN 0.483 nan 8.230 nan 0.000 0.436 229 A N 0.232 123.052 122.820 -0.000 0.000 1.902 229 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 229 A C 2.151 179.755 177.584 0.034 0.000 1.181 229 A CA 1.325 53.376 52.037 0.022 0.000 0.623 229 A CB -0.468 18.539 19.000 0.011 0.000 0.818 229 A HN 0.336 nan 8.150 nan 0.000 0.443 230 R N -0.253 120.267 120.500 0.033 0.000 2.343 230 R HA -0.005 4.334 4.340 -0.001 0.000 0.202 230 R C -0.009 176.314 176.300 0.038 0.000 1.023 230 R CA 0.521 56.638 56.100 0.029 0.000 1.084 230 R CB -0.307 30.006 30.300 0.023 0.000 0.956 230 R HN 0.503 nan 8.270 nan 0.000 0.478 231 D N 1.406 121.841 120.400 0.058 0.000 2.704 231 D HA -0.206 4.433 4.640 -0.001 0.000 0.232 231 D C -0.092 176.254 176.300 0.076 0.000 1.183 231 D CA 1.083 55.123 54.000 0.068 0.000 0.647 231 D CB -0.703 40.105 40.800 0.014 0.000 1.013 231 D HN 0.526 nan 8.370 nan 0.000 0.415 232 E N -0.992 119.268 120.200 0.101 0.000 2.541 232 E HA 0.001 4.351 4.350 -0.001 0.000 0.219 232 E C 0.341 177.004 176.600 0.103 0.000 0.922 232 E CA -0.535 55.912 56.400 0.079 0.000 1.095 232 E CB 0.456 30.183 29.700 0.045 0.000 1.112 232 E HN 0.494 nan 8.360 nan 0.000 0.516 233 Y N 3.387 123.712 120.300 0.042 0.000 2.717 233 Y HA -0.060 4.489 4.550 -0.001 0.000 0.330 233 Y C 0.358 176.295 175.900 0.061 0.000 1.217 233 Y CA 0.494 58.621 58.100 0.045 0.000 1.506 233 Y CB 0.403 38.878 38.460 0.026 0.000 1.268 233 Y HN 0.013 nan 8.280 nan 0.000 0.561 234 N N 4.007 122.355 118.700 -0.588 0.000 2.657 234 N HA -0.028 4.712 4.740 -0.001 0.000 0.234 234 N C -1.612 173.637 175.510 -0.436 0.000 1.433 234 N CA -0.338 52.503 53.050 -0.347 0.000 1.078 234 N CB -0.155 38.273 38.487 -0.098 0.000 1.508 234 N HN 0.528 nan 8.380 nan 0.000 0.547 235 E N 2.228 121.959 120.200 -0.782 0.000 2.414 235 E HA 0.187 4.537 4.350 -0.001 0.000 0.263 235 E C -2.009 174.481 176.600 -0.184 0.000 1.000 235 E CA -0.920 55.239 56.400 -0.403 0.000 0.914 235 E CB 0.944 30.450 29.700 -0.325 0.000 0.948 235 E HN 0.427 nan 8.360 nan 0.000 0.444 236 P HA 0.143 nan 4.420 nan 0.000 0.275 236 P C -0.159 177.114 177.300 -0.045 0.000 1.228 236 P CA -0.442 62.624 63.100 -0.058 0.000 0.786 236 P CB 0.646 32.320 31.700 -0.043 0.000 0.927 237 I N 3.406 123.970 120.570 -0.011 0.000 2.533 237 I HA 0.142 4.312 4.170 -0.001 0.000 0.284 237 I C 1.329 177.456 176.117 0.017 0.000 1.109 237 I CA 0.448 61.752 61.300 0.008 0.000 1.412 237 I CB -0.130 37.913 38.000 0.072 0.000 1.396 237 I HN 0.404 nan 8.210 nan 0.000 0.543 238 R N 2.711 123.219 120.500 0.014 0.000 2.673 238 R HA 0.580 4.919 4.340 -0.001 0.000 0.281 238 R C -0.796 175.525 176.300 0.035 0.000 0.991 238 R CA -0.797 55.315 56.100 0.020 0.000 0.896 238 R CB 0.732 31.034 30.300 0.004 0.000 1.201 238 R HN 0.373 nan 8.270 nan 0.000 0.457 239 T N 3.024 117.600 114.554 0.037 0.000 2.905 239 T HA 0.002 4.351 4.350 -0.001 0.000 0.299 239 T C 0.124 174.847 174.700 0.038 0.000 1.024 239 T CA 0.333 62.458 62.100 0.041 0.000 1.151 239 T CB 0.091 68.979 68.868 0.033 0.000 0.987 239 T HN 0.287 nan 8.240 nan 0.000 0.535 240 R N 2.082 122.609 120.500 0.045 0.000 2.410 240 R HA 0.466 4.806 4.340 -0.001 0.000 0.288 240 R C -0.829 175.496 176.300 0.041 0.000 1.051 240 R CA -0.552 55.574 56.100 0.043 0.000 1.021 240 R CB 1.103 31.434 30.300 0.051 0.000 1.032 240 R HN 0.336 nan 8.270 nan 0.000 0.481 241 V N 4.289 124.230 119.914 0.046 0.000 2.325 241 V HA 0.237 4.356 4.120 -0.001 0.000 0.280 241 V C 0.310 176.453 176.094 0.083 0.000 1.016 241 V CA -0.731 61.603 62.300 0.058 0.000 0.818 241 V CB 1.209 33.070 31.823 0.063 0.000 1.019 241 V HN 0.659 nan 8.190 nan 0.000 0.434 242 R N 3.411 123.962 120.500 0.085 0.000 2.486 242 R HA 0.044 4.384 4.340 -0.001 0.000 0.303 242 R C 0.997 177.438 176.300 0.235 0.000 0.958 242 R CA 0.340 56.513 56.100 0.121 0.000 1.077 242 R CB 0.431 30.788 30.300 0.096 0.000 0.921 242 R HN 0.628 nan 8.270 nan 0.000 0.406 243 K N 1.087 121.595 120.400 0.180 0.000 2.400 243 K HA 0.011 4.331 4.320 -0.001 0.000 0.194 243 K C 0.087 176.742 176.600 0.091 0.000 1.033 243 K CA 0.486 56.862 56.287 0.149 0.000 1.021 243 K CB 0.390 32.906 32.500 0.026 0.000 0.808 243 K HN 0.634 nan 8.250 nan 0.000 0.505 244 S N -0.068 115.766 115.700 0.223 0.000 2.543 244 S HA 0.529 4.999 4.470 -0.001 0.000 0.274 244 S C -1.043 173.741 174.600 0.305 0.000 1.149 244 S CA -1.075 57.241 58.200 0.193 0.000 0.866 244 S CB 1.356 64.550 63.200 -0.010 0.000 1.111 244 S HN 0.047 nan 8.310 nan 0.000 0.457 245 I N 1.452 122.254 120.570 0.387 0.000 2.533 245 I HA 0.779 4.948 4.170 -0.001 0.000 0.290 245 I C 0.410 176.674 176.117 0.244 0.000 1.056 245 I CA -0.530 60.927 61.300 0.262 0.000 1.057 245 I CB 2.158 40.286 38.000 0.213 0.000 1.240 245 I HN 1.071 nan 8.210 nan 0.000 0.423 246 G N 3.917 112.817 108.800 0.167 0.000 2.663 246 G HA2 0.786 4.746 3.960 -0.001 0.000 0.299 246 G HA3 0.786 4.746 3.960 -0.001 0.000 0.299 246 G C -1.974 173.002 174.900 0.127 0.000 1.372 246 G CA -0.617 44.572 45.100 0.148 0.000 0.781 246 G HN 0.487 nan 8.290 nan 0.000 0.491 247 R N -0.648 119.919 120.500 0.112 0.000 2.566 247 R HA 0.626 4.966 4.340 -0.001 0.000 0.271 247 R C -1.940 174.405 176.300 0.076 0.000 1.071 247 R CA -0.681 55.481 56.100 0.104 0.000 0.915 247 R CB 1.519 31.901 30.300 0.137 0.000 1.228 247 R HN 0.617 nan 8.270 nan 0.000 0.449 248 I N 5.791 126.397 120.570 0.061 0.000 2.509 248 I HA 0.607 4.776 4.170 -0.001 0.000 0.293 248 I C -1.271 174.874 176.117 0.047 0.000 1.020 248 I CA -0.765 60.559 61.300 0.040 0.000 1.088 248 I CB 2.027 40.038 38.000 0.019 0.000 1.267 248 I HN 0.588 nan 8.210 nan 0.000 0.430 249 V N 3.694 123.634 119.914 0.043 0.000 2.638 249 V HA 0.591 4.711 4.120 -0.001 0.000 0.306 249 V C -0.088 175.993 176.094 -0.021 0.000 1.052 249 V CA -0.425 61.906 62.300 0.051 0.000 0.885 249 V CB 1.331 33.231 31.823 0.128 0.000 0.999 249 V HN 0.758 nan 8.190 nan 0.000 0.424 250 T N 6.928 121.462 114.554 -0.034 0.000 2.901 250 T HA 0.471 4.821 4.350 -0.001 0.000 0.301 250 T C 0.163 174.741 174.700 -0.203 0.000 1.012 250 T CA 0.066 62.104 62.100 -0.104 0.000 1.135 250 T CB 0.552 69.387 68.868 -0.054 0.000 0.936 250 T HN 0.746 nan 8.240 nan 0.000 0.539 251 M N 2.432 121.788 119.600 -0.405 0.000 2.359 251 M HA 0.325 4.804 4.480 -0.001 0.000 0.322 251 M C 1.654 177.834 176.300 -0.200 0.000 1.166 251 M CA -0.875 54.011 55.300 -0.690 0.000 1.067 251 M CB 0.931 32.908 32.600 -1.038 0.000 1.523 251 M HN 0.464 nan 8.290 nan 0.000 0.467 252 K N 2.026 122.426 120.400 0.001 0.000 2.020 252 K HA -0.130 4.190 4.320 -0.001 0.000 0.212 252 K C 0.315 176.937 176.600 0.037 0.000 1.050 252 K CA 1.743 58.077 56.287 0.078 0.000 0.929 252 K CB 0.161 32.753 32.500 0.153 0.000 0.714 252 K HN 0.729 nan 8.250 nan 0.000 0.443 253 R N -0.288 120.221 120.500 0.014 0.000 2.740 253 R HA 0.357 4.697 4.340 -0.001 0.000 0.273 253 R C -1.175 175.106 176.300 -0.030 0.000 0.998 253 R CA -0.886 55.219 56.100 0.008 0.000 0.900 253 R CB 0.804 31.125 30.300 0.034 0.000 1.223 253 R HN -0.082 nan 8.270 nan 0.000 0.466 254 N N 0.697 119.381 118.700 -0.026 0.000 2.340 254 N HA 0.324 5.063 4.740 -0.001 0.000 0.236 254 N C -0.603 174.893 175.510 -0.023 0.000 1.296 254 N CA 0.145 53.172 53.050 -0.038 0.000 0.896 254 N CB 0.874 39.347 38.487 -0.024 0.000 1.127 254 N HN 0.703 nan 8.380 nan 0.000 0.442 255 S N -1.283 114.401 115.700 -0.026 0.000 2.701 255 S HA 0.376 4.846 4.470 -0.001 0.000 0.267 255 S C -1.493 173.098 174.600 -0.014 0.000 1.034 255 S CA -0.881 57.313 58.200 -0.011 0.000 0.867 255 S CB 0.363 63.565 63.200 0.004 0.000 1.123 255 S HN 0.848 nan 8.310 nan 0.000 0.470 256 R N 1.469 121.966 120.500 -0.005 0.000 2.592 256 R HA 0.330 4.670 4.340 -0.001 0.000 0.439 256 R C -0.317 175.983 176.300 0.000 0.000 0.995 256 R CA -0.386 55.711 56.100 -0.006 0.000 1.141 256 R CB -0.675 29.621 30.300 -0.005 0.000 1.495 256 R HN 0.492 nan 8.270 nan 0.000 0.579 257 N N 1.951 120.655 118.700 0.006 0.000 2.439 257 N HA 0.001 4.740 4.740 -0.001 0.000 0.243 257 N C 0.912 176.429 175.510 0.011 0.000 1.088 257 N CA -0.318 52.739 53.050 0.012 0.000 0.940 257 N CB 0.927 39.426 38.487 0.020 0.000 1.180 257 N HN 0.173 nan 8.380 nan 0.000 0.505 258 L N 4.375 125.602 121.223 0.006 0.000 2.011 258 L HA -0.266 4.074 4.340 -0.001 0.000 0.225 258 L C 1.944 178.810 176.870 -0.006 0.000 1.084 258 L CA 1.979 56.817 54.840 -0.003 0.000 0.791 258 L CB -0.531 41.532 42.059 0.006 0.000 0.898 258 L HN 0.620 nan 8.230 nan 0.000 0.440 259 E N -0.428 119.779 120.200 0.011 0.000 2.209 259 E HA -0.272 4.077 4.350 -0.001 0.000 0.196 259 E C 2.113 178.724 176.600 0.019 0.000 0.993 259 E CA 1.404 57.815 56.400 0.018 0.000 0.819 259 E CB -0.166 29.553 29.700 0.031 0.000 0.745 259 E HN 0.759 nan 8.360 nan 0.000 0.477 260 E N 0.039 120.258 120.200 0.032 0.000 2.299 260 E HA -0.026 4.323 4.350 -0.001 0.000 0.193 260 E C 1.829 178.502 176.600 0.123 0.000 0.998 260 E CA 0.172 56.612 56.400 0.066 0.000 0.851 260 E CB 0.187 29.928 29.700 0.069 0.000 0.795 260 E HN 0.201 nan 8.360 nan 0.000 0.492 261 I N 0.260 120.875 120.570 0.075 0.000 3.035 261 I HA -0.075 4.094 4.170 -0.001 0.000 0.271 261 I C 2.149 178.268 176.117 0.003 0.000 1.190 261 I CA 0.074 61.440 61.300 0.111 0.000 1.472 261 I CB 0.011 38.020 38.000 0.014 0.000 1.116 261 I HN -0.058 nan 8.210 nan 0.000 0.443 262 K N 1.358 121.669 120.400 -0.148 0.000 2.032 262 K HA -0.218 4.102 4.320 -0.001 0.000 0.218 262 K C -0.354 175.950 176.600 -0.494 0.000 1.054 262 K CA 2.131 58.130 56.287 -0.479 0.000 0.941 262 K CB -1.561 30.721 32.500 -0.363 0.000 0.720 262 K HN 0.195 nan 8.250 nan 0.000 0.449 263 P HA -0.217 nan 4.420 nan 0.000 0.219 263 P C 1.148 178.350 177.300 -0.163 0.000 1.161 263 P CA 1.680 64.689 63.100 -0.151 0.000 0.909 263 P CB -0.152 31.378 31.700 -0.284 0.000 0.793 264 Y N -1.410 118.852 120.300 -0.063 0.000 2.128 264 Y HA -0.165 4.385 4.550 -0.001 0.000 0.284 264 Y C 2.389 178.253 175.900 -0.061 0.000 1.154 264 Y CA 0.941 59.018 58.100 -0.039 0.000 1.149 264 Y CB -1.507 36.928 38.460 -0.042 0.000 0.976 264 Y HN -0.122 nan 8.280 nan 0.000 0.505 265 L N -0.705 120.510 121.223 -0.013 0.000 1.990 265 L HA -0.250 4.089 4.340 -0.001 0.000 0.213 265 L C 2.029 178.891 176.870 -0.013 0.000 1.072 265 L CA 1.861 56.642 54.840 -0.099 0.000 0.755 265 L CB -1.009 40.871 42.059 -0.298 0.000 0.889 265 L HN 0.088 nan 8.230 nan 0.000 0.432 266 F N 0.051 119.993 119.950 -0.013 0.000 2.171 266 F HA -0.144 4.383 4.527 -0.001 0.000 0.300 266 F C 2.795 178.602 175.800 0.011 0.000 1.090 266 F CA 1.551 59.508 58.000 -0.072 0.000 1.293 266 F CB -1.201 37.867 39.000 0.113 0.000 1.013 266 F HN 0.170 nan 8.300 nan 0.000 0.486 267 R N 0.575 121.206 120.500 0.219 0.000 2.105 267 R HA -0.135 4.205 4.340 -0.001 0.000 0.239 267 R C 2.225 178.617 176.300 0.153 0.000 1.135 267 R CA 1.296 57.488 56.100 0.154 0.000 0.967 267 R CB -0.400 29.956 30.300 0.094 0.000 0.861 267 R HN 0.237 nan 8.270 nan 0.000 0.442 268 A N 0.657 123.568 122.820 0.151 0.000 2.014 268 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 268 A C 2.046 179.752 177.584 0.203 0.000 1.163 268 A CA 0.930 53.059 52.037 0.153 0.000 0.652 268 A CB -0.261 18.810 19.000 0.118 0.000 0.808 268 A HN 0.334 nan 8.150 nan 0.000 0.449 269 I N -0.714 119.975 120.570 0.198 0.000 2.233 269 I HA -0.145 4.024 4.170 -0.001 0.000 0.243 269 I C 2.409 178.710 176.117 0.308 0.000 1.093 269 I CA 0.900 62.370 61.300 0.284 0.000 1.380 269 I CB -0.386 37.641 38.000 0.046 0.000 1.067 269 I HN 0.247 nan 8.210 nan 0.000 0.413 270 E N 1.155 121.485 120.200 0.218 0.000 2.070 270 E HA -0.261 4.089 4.350 -0.001 0.000 0.197 270 E C 2.014 178.757 176.600 0.239 0.000 1.004 270 E CA 1.498 58.022 56.400 0.207 0.000 0.805 270 E CB -0.306 29.487 29.700 0.155 0.000 0.744 270 E HN 0.545 nan 8.360 nan 0.000 0.451 271 E N 0.364 120.691 120.200 0.212 0.000 2.110 271 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 271 E C 2.237 179.009 176.600 0.286 0.000 0.988 271 E CA 1.105 57.638 56.400 0.221 0.000 0.804 271 E CB 0.011 29.812 29.700 0.167 0.000 0.745 271 E HN 0.064 nan 8.360 nan 0.000 0.458 272 S N 0.245 116.123 115.700 0.297 0.000 2.345 272 S HA -0.157 4.313 4.470 -0.001 0.000 0.220 272 S C 1.795 176.521 174.600 0.210 0.000 1.031 272 S CA 0.976 59.354 58.200 0.297 0.000 0.996 272 S CB -0.467 63.007 63.200 0.456 0.000 0.882 272 S HN 0.304 nan 8.310 nan 0.000 0.445 273 Y N 0.352 120.707 120.300 0.091 0.000 2.151 273 Y HA -0.261 4.288 4.550 -0.001 0.000 0.284 273 Y C 2.398 178.324 175.900 0.044 0.000 1.166 273 Y CA 1.874 59.962 58.100 -0.019 0.000 1.163 273 Y CB -0.522 37.922 38.460 -0.026 0.000 0.974 273 Y HN 0.299 nan 8.280 nan 0.000 0.511 274 Y N 1.291 121.684 120.300 0.155 0.000 2.053 274 Y HA -0.356 4.194 4.550 -0.001 0.000 0.277 274 Y C 2.185 178.104 175.900 0.031 0.000 1.159 274 Y CA 2.007 60.156 58.100 0.082 0.000 1.125 274 Y CB -0.593 37.912 38.460 0.076 0.000 0.969 274 Y HN -0.009 nan 8.280 nan 0.000 0.492 275 K N 0.012 120.396 120.400 -0.026 0.000 2.152 275 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 275 K C 2.149 178.641 176.600 -0.179 0.000 1.048 275 K CA 1.639 57.845 56.287 -0.135 0.000 0.933 275 K CB -0.443 32.068 32.500 0.018 0.000 0.721 275 K HN 0.391 nan 8.250 nan 0.000 0.447 276 L N 0.988 122.109 121.223 -0.169 0.000 2.043 276 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 276 L C 0.348 177.053 176.870 -0.276 0.000 1.075 276 L CA 0.934 55.610 54.840 -0.272 0.000 0.752 276 L CB -0.869 40.958 42.059 -0.387 0.000 0.891 276 L HN 0.384 nan 8.230 nan 0.000 0.432 277 D N 0.427 120.691 120.400 -0.226 0.000 3.359 277 D HA -0.244 4.395 4.640 -0.001 0.000 0.212 277 D C 0.629 176.826 176.300 -0.173 0.000 1.160 277 D CA 0.733 54.612 54.000 -0.201 0.000 1.008 277 D CB -0.021 40.635 40.800 -0.241 0.000 0.809 277 D HN 0.313 nan 8.370 nan 0.000 0.387 278 K N -0.364 119.959 120.400 -0.127 0.000 3.459 278 K HA -0.237 4.082 4.320 -0.001 0.000 0.291 278 K C 0.536 177.058 176.600 -0.129 0.000 0.863 278 K CA 1.462 57.687 56.287 -0.105 0.000 1.269 278 K CB -1.483 30.958 32.500 -0.098 0.000 1.300 278 K HN 0.637 nan 8.250 nan 0.000 0.507 279 R N 1.394 121.763 120.500 -0.220 0.000 2.389 279 R HA 0.272 4.611 4.340 -0.001 0.000 0.295 279 R C 0.337 176.540 176.300 -0.161 0.000 1.075 279 R CA -0.163 55.777 56.100 -0.267 0.000 1.005 279 R CB 0.419 30.335 30.300 -0.639 0.000 0.987 279 R HN 0.013 nan 8.270 nan 0.000 0.452 280 I N 6.065 126.624 120.570 -0.018 0.000 2.328 280 I HA 0.274 4.444 4.170 -0.001 0.000 0.287 280 I C -2.060 174.156 176.117 0.164 0.000 1.012 280 I CA -2.978 58.338 61.300 0.027 0.000 1.195 280 I CB 1.217 39.245 38.000 0.046 0.000 1.350 280 I HN 0.393 nan 8.210 nan 0.000 0.464 281 P HA 0.348 nan 4.420 nan 0.000 0.286 281 P C -0.257 177.086 177.300 0.071 0.000 1.261 281 P CA -0.530 62.675 63.100 0.175 0.000 0.821 281 P CB 1.869 33.692 31.700 0.205 0.000 1.013 282 K N 0.695 121.122 120.400 0.045 0.000 2.354 282 K HA 0.367 4.687 4.320 -0.001 0.000 0.194 282 K C 0.740 177.401 176.600 0.101 0.000 1.038 282 K CA 0.054 56.368 56.287 0.046 0.000 1.052 282 K CB 0.800 33.331 32.500 0.051 0.000 0.861 282 K HN 0.499 nan 8.250 nan 0.000 0.535 283 A N 1.569 124.447 122.820 0.096 0.000 2.380 283 A HA 0.760 5.080 4.320 -0.001 0.000 0.315 283 A C -1.251 176.437 177.584 0.173 0.000 1.101 283 A CA -0.701 51.422 52.037 0.144 0.000 0.771 283 A CB 1.365 20.424 19.000 0.098 0.000 1.287 283 A HN 0.205 nan 8.150 nan 0.000 0.436 284 I N 0.579 121.213 120.570 0.105 0.000 2.752 284 I HA 0.509 4.679 4.170 -0.001 0.000 0.295 284 I C -1.743 174.271 176.117 -0.172 0.000 1.219 284 I CA -0.410 60.857 61.300 -0.055 0.000 1.030 284 I CB 1.901 39.868 38.000 -0.055 0.000 1.259 284 I HN 0.807 nan 8.210 nan 0.000 0.423 285 H N 5.708 124.634 119.070 -0.241 0.000 2.759 285 H HA 0.424 4.980 4.556 -0.001 0.000 0.354 285 H C -1.271 173.952 175.328 -0.175 0.000 1.074 285 H CA -0.688 55.270 56.048 -0.151 0.000 1.226 285 H CB 2.679 32.370 29.762 -0.118 0.000 1.648 285 H HN 0.268 nan 8.280 nan 0.000 0.529 286 V N 4.073 123.977 119.914 -0.016 0.000 2.407 286 V HA 0.201 4.320 4.120 -0.001 0.000 0.278 286 V C 0.147 176.239 176.094 -0.003 0.000 1.037 286 V CA -0.586 61.694 62.300 -0.033 0.000 0.900 286 V CB 1.573 33.377 31.823 -0.031 0.000 0.983 286 V HN 0.406 nan 8.190 nan 0.000 0.459 287 V N 3.873 123.778 119.914 -0.014 0.000 2.628 287 V HA 0.878 4.998 4.120 -0.001 0.000 0.306 287 V C 0.189 176.272 176.094 -0.019 0.000 1.045 287 V CA -0.519 61.774 62.300 -0.010 0.000 0.905 287 V CB 1.813 33.626 31.823 -0.017 0.000 0.997 287 V HN 0.987 nan 8.190 nan 0.000 0.436 288 A N 3.563 126.372 122.820 -0.019 0.000 2.371 288 A HA 0.822 5.141 4.320 -0.001 0.000 0.311 288 A C -0.985 176.583 177.584 -0.026 0.000 1.068 288 A CA -0.541 51.480 52.037 -0.027 0.000 0.744 288 A CB 1.877 20.862 19.000 -0.026 0.000 1.239 288 A HN 0.660 nan 8.150 nan 0.000 0.435 289 V N 3.569 123.463 119.914 -0.034 0.000 2.277 289 V HA 0.294 4.414 4.120 -0.001 0.000 0.269 289 V C 0.888 176.963 176.094 -0.032 0.000 1.036 289 V CA -0.019 62.263 62.300 -0.030 0.000 0.821 289 V CB 0.459 32.263 31.823 -0.032 0.000 1.052 289 V HN 1.086 nan 8.190 nan 0.000 0.462 290 T N 0.892 115.432 114.554 -0.025 0.000 2.855 290 T HA 0.033 4.383 4.350 -0.001 0.000 0.322 290 T C 1.379 176.067 174.700 -0.020 0.000 1.088 290 T CA 0.324 62.411 62.100 -0.022 0.000 1.104 290 T CB 0.657 69.515 68.868 -0.016 0.000 0.996 290 T HN 0.835 nan 8.240 nan 0.000 0.549 291 E N 1.177 121.366 120.200 -0.018 0.000 2.130 291 E HA -0.270 4.080 4.350 -0.001 0.000 0.196 291 E C 1.304 177.900 176.600 -0.007 0.000 0.998 291 E CA 1.670 58.063 56.400 -0.012 0.000 0.806 291 E CB -0.411 29.283 29.700 -0.010 0.000 0.738 291 E HN 0.885 nan 8.360 nan 0.000 0.459 292 D N 0.989 121.384 120.400 -0.008 0.000 2.349 292 D HA -0.073 4.566 4.640 -0.001 0.000 0.224 292 D C 1.377 177.673 176.300 -0.006 0.000 1.029 292 D CA 0.324 54.321 54.000 -0.006 0.000 0.879 292 D CB 0.103 40.900 40.800 -0.006 0.000 0.906 292 D HN 0.442 nan 8.370 nan 0.000 0.528 293 L N -0.982 120.236 121.223 -0.009 0.000 3.853 293 L HA -0.219 4.120 4.340 -0.001 0.000 0.416 293 L C 0.257 177.120 176.870 -0.011 0.000 0.766 293 L CA 0.460 55.294 54.840 -0.010 0.000 2.383 293 L CB -1.853 40.203 42.059 -0.007 0.000 1.276 293 L HN 0.064 nan 8.230 nan 0.000 0.597 294 D N 0.478 120.871 120.400 -0.011 0.000 2.354 294 D HA 0.417 5.056 4.640 -0.001 0.000 0.238 294 D C 0.150 176.442 176.300 -0.014 0.000 1.250 294 D CA 0.275 54.268 54.000 -0.012 0.000 0.911 294 D CB 0.563 41.356 40.800 -0.011 0.000 1.163 294 D HN 0.179 nan 8.370 nan 0.000 0.456 295 I N 1.507 122.069 120.570 -0.014 0.000 2.406 295 I HA 0.287 4.457 4.170 -0.001 0.000 0.290 295 I C -0.876 175.234 176.117 -0.011 0.000 0.999 295 I CA -0.935 60.356 61.300 -0.014 0.000 1.124 295 I CB 1.865 39.855 38.000 -0.016 0.000 1.289 295 I HN 0.075 nan 8.210 nan 0.000 0.441 296 V N 4.713 124.621 119.914 -0.010 0.000 2.448 296 V HA 0.506 4.626 4.120 -0.001 0.000 0.295 296 V C -0.229 175.866 176.094 0.000 0.000 1.025 296 V CA -0.407 61.889 62.300 -0.006 0.000 0.859 296 V CB 1.719 33.537 31.823 -0.008 0.000 0.988 296 V HN 0.777 nan 8.190 nan 0.000 0.431 297 S N 5.368 121.075 115.700 0.012 0.000 2.547 297 S HA 0.813 5.283 4.470 -0.001 0.000 0.281 297 S C -1.161 173.470 174.600 0.051 0.000 1.118 297 S CA -0.826 57.396 58.200 0.036 0.000 0.947 297 S CB 1.478 64.707 63.200 0.048 0.000 1.053 297 S HN 0.632 nan 8.310 nan 0.000 0.482 298 R N 2.090 122.617 120.500 0.044 0.000 2.533 298 R HA 0.639 4.979 4.340 -0.001 0.000 0.288 298 R C 0.038 176.289 176.300 -0.081 0.000 1.039 298 R CA -0.536 55.563 56.100 -0.002 0.000 0.909 298 R CB 1.240 31.529 30.300 -0.018 0.000 1.195 298 R HN 0.831 nan 8.270 nan 0.000 0.438 299 G N 0.687 109.339 108.800 -0.248 0.000 3.022 299 G HA2 0.772 4.732 3.960 -0.001 0.000 0.284 299 G HA3 0.772 4.732 3.960 -0.001 0.000 0.284 299 G C -1.299 173.364 174.900 -0.396 0.000 1.375 299 G CA -0.518 44.205 45.100 -0.628 0.000 0.902 299 G HN 0.355 nan 8.290 nan 0.000 0.538 300 R N -1.123 119.167 120.500 -0.350 0.000 2.634 300 R HA 0.503 4.842 4.340 -0.001 0.000 0.263 300 R C -1.633 174.658 176.300 -0.016 0.000 1.060 300 R CA -0.453 55.552 56.100 -0.158 0.000 0.898 300 R CB 1.775 32.002 30.300 -0.121 0.000 1.253 300 R HN 0.585 nan 8.270 nan 0.000 0.461 301 T N 3.527 118.052 114.554 -0.048 0.000 2.824 301 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 301 T C -0.990 173.709 174.700 -0.002 0.000 0.995 301 T CA -0.174 61.969 62.100 0.070 0.000 1.009 301 T CB 0.491 69.371 68.868 0.019 0.000 0.955 301 T HN 0.220 nan 8.240 nan 0.000 0.452 302 F N 3.150 123.042 119.950 -0.098 0.000 2.497 302 F HA 0.447 4.973 4.527 -0.001 0.000 0.331 302 F C -1.323 174.376 175.800 -0.168 0.000 1.060 302 F CA -2.420 55.475 58.000 -0.175 0.000 0.989 302 F CB 1.107 39.919 39.000 -0.313 0.000 1.245 302 F HN 0.328 nan 8.300 nan 0.000 0.486 303 P HA 0.034 nan 4.420 nan 0.000 0.255 303 P C -0.717 176.686 177.300 0.171 0.000 1.301 303 P CA 0.893 64.047 63.100 0.090 0.000 0.817 303 P CB -0.062 31.727 31.700 0.149 0.000 1.259 304 H N -3.922 115.247 119.070 0.164 0.000 2.887 304 H HA 0.366 4.922 4.556 -0.001 0.000 0.290 304 H C -0.321 175.071 175.328 0.106 0.000 1.429 304 H CA -0.860 55.258 56.048 0.117 0.000 1.137 304 H CB 0.120 29.942 29.762 0.100 0.000 1.824 304 H HN -0.090 nan 8.280 nan 0.000 0.520 305 G N 0.395 109.324 108.800 0.216 0.000 2.562 305 G HA2 0.344 4.304 3.960 -0.001 0.000 0.233 305 G HA3 0.344 4.304 3.960 -0.001 0.000 0.233 305 G C -0.106 174.833 174.900 0.065 0.000 1.266 305 G CA -0.386 44.786 45.100 0.119 0.000 0.852 305 G HN 0.469 nan 8.290 nan 0.000 0.581 306 I N 1.373 121.926 120.570 -0.028 0.000 2.339 306 I HA 0.211 4.381 4.170 -0.001 0.000 0.290 306 I C 0.759 176.903 176.117 0.045 0.000 0.994 306 I CA -0.550 60.685 61.300 -0.109 0.000 1.191 306 I CB 1.676 39.566 38.000 -0.183 0.000 1.343 306 I HN 0.563 nan 8.210 nan 0.000 0.458 307 S N 5.092 120.820 115.700 0.047 0.000 2.617 307 S HA 0.236 4.706 4.470 -0.001 0.000 0.269 307 S C 0.938 175.564 174.600 0.044 0.000 1.292 307 S CA -0.728 57.513 58.200 0.070 0.000 1.010 307 S CB 1.852 65.073 63.200 0.034 0.000 0.944 307 S HN 0.740 nan 8.310 nan 0.000 0.536 308 K N 0.483 120.796 120.400 -0.145 0.000 2.147 308 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 308 K C 1.571 178.176 176.600 0.009 0.000 1.049 308 K CA 1.546 57.586 56.287 -0.413 0.000 0.936 308 K CB -0.217 31.875 32.500 -0.679 0.000 0.722 308 K HN 0.709 nan 8.250 nan 0.000 0.446 309 E N -0.142 120.037 120.200 -0.035 0.000 2.017 309 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 309 E C 1.938 178.593 176.600 0.091 0.000 0.997 309 E CA 2.084 58.474 56.400 -0.017 0.000 0.804 309 E CB -0.393 29.277 29.700 -0.049 0.000 0.757 309 E HN 0.260 nan 8.360 nan 0.000 0.448 310 T N 0.685 115.280 114.554 0.068 0.000 2.607 310 T HA -0.264 4.085 4.350 -0.001 0.000 0.267 310 T C 1.948 176.722 174.700 0.124 0.000 1.049 310 T CA 1.740 63.885 62.100 0.075 0.000 1.162 310 T CB -0.719 68.135 68.868 -0.024 0.000 0.863 310 T HN 0.321 nan 8.240 nan 0.000 0.424 311 A N 0.414 123.319 122.820 0.141 0.000 1.954 311 A HA -0.245 4.075 4.320 -0.001 0.000 0.222 311 A C 2.052 179.766 177.584 0.218 0.000 1.199 311 A CA 2.132 54.325 52.037 0.259 0.000 0.657 311 A CB -1.276 17.971 19.000 0.412 0.000 0.823 311 A HN 0.624 nan 8.150 nan 0.000 0.463 312 Y N 0.800 121.163 120.300 0.105 0.000 2.070 312 Y HA -0.239 4.310 4.550 -0.001 0.000 0.279 312 Y C 3.305 179.313 175.900 0.180 0.000 1.134 312 Y CA 2.311 60.476 58.100 0.107 0.000 1.113 312 Y CB -0.453 37.934 38.460 -0.121 0.000 0.981 312 Y HN 0.513 nan 8.280 nan 0.000 0.487 313 S N -0.297 115.574 115.700 0.286 0.000 2.370 313 S HA -0.254 4.216 4.470 -0.001 0.000 0.226 313 S C 1.911 176.637 174.600 0.209 0.000 1.033 313 S CA 1.524 59.858 58.200 0.224 0.000 1.011 313 S CB -0.552 62.746 63.200 0.163 0.000 0.852 313 S HN 0.428 nan 8.310 nan 0.000 0.457 314 E N 2.425 122.752 120.200 0.213 0.000 2.085 314 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 314 E C 2.215 178.915 176.600 0.167 0.000 0.994 314 E CA 1.748 58.280 56.400 0.220 0.000 0.801 314 E CB -0.656 29.221 29.700 0.295 0.000 0.743 314 E HN 0.770 nan 8.360 nan 0.000 0.453 315 S N -0.841 114.954 115.700 0.158 0.000 2.419 315 S HA -0.135 4.335 4.470 -0.001 0.000 0.233 315 S C 2.070 176.722 174.600 0.086 0.000 1.016 315 S CA 1.190 59.451 58.200 0.101 0.000 0.974 315 S CB -0.517 62.738 63.200 0.092 0.000 0.786 315 S HN 0.132 nan 8.310 nan 0.000 0.492 316 V N 1.889 121.885 119.914 0.136 0.000 2.667 316 V HA -0.071 4.048 4.120 -0.001 0.000 0.252 316 V C 2.536 178.673 176.094 0.072 0.000 1.065 316 V CA 1.579 63.940 62.300 0.102 0.000 1.083 316 V CB -0.620 31.300 31.823 0.161 0.000 0.692 316 V HN 0.484 nan 8.190 nan 0.000 0.468 317 K N 0.186 120.636 120.400 0.082 0.000 2.001 317 K HA -0.057 4.262 4.320 -0.001 0.000 0.208 317 K C 2.129 178.749 176.600 0.033 0.000 1.048 317 K CA 1.301 57.623 56.287 0.058 0.000 0.932 317 K CB -0.354 32.186 32.500 0.067 0.000 0.715 317 K HN 0.299 nan 8.250 nan 0.000 0.437 318 L N 1.067 122.308 121.223 0.030 0.000 2.042 318 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 318 L C 2.495 179.365 176.870 -0.001 0.000 1.076 318 L CA 0.620 55.463 54.840 0.004 0.000 0.749 318 L CB -0.581 41.473 42.059 -0.008 0.000 0.893 318 L HN 0.197 nan 8.230 nan 0.000 0.432 319 L N -0.136 121.089 121.223 0.003 0.000 2.012 319 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 319 L C 2.495 179.362 176.870 -0.005 0.000 1.073 319 L CA 1.874 56.709 54.840 -0.009 0.000 0.748 319 L CB -0.736 41.310 42.059 -0.022 0.000 0.891 319 L HN 0.267 nan 8.230 nan 0.000 0.431 320 Q N -0.716 119.087 119.800 0.005 0.000 2.167 320 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 320 Q C 2.272 178.274 176.000 0.003 0.000 0.970 320 Q CA 1.549 57.355 55.803 0.006 0.000 0.855 320 Q CB -0.158 28.589 28.738 0.015 0.000 0.911 320 Q HN 0.533 nan 8.270 nan 0.000 0.438 321 K N 0.912 121.313 120.400 0.002 0.000 2.103 321 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 321 K C 1.852 178.449 176.600 -0.005 0.000 1.048 321 K CA 1.036 57.321 56.287 -0.003 0.000 0.930 321 K CB -0.011 32.485 32.500 -0.007 0.000 0.716 321 K HN 0.186 nan 8.250 nan 0.000 0.444 322 I N 0.639 121.205 120.570 -0.006 0.000 2.252 322 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 322 I C 2.087 178.200 176.117 -0.007 0.000 1.102 322 I CA 0.480 61.776 61.300 -0.007 0.000 1.385 322 I CB -0.130 37.865 38.000 -0.009 0.000 1.064 322 I HN 0.163 nan 8.210 nan 0.000 0.414 323 L N 1.156 122.376 121.223 -0.006 0.000 2.012 323 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 323 L C 2.575 179.443 176.870 -0.003 0.000 1.073 323 L CA 2.138 56.975 54.840 -0.005 0.000 0.748 323 L CB -0.795 41.262 42.059 -0.003 0.000 0.891 323 L HN 0.400 nan 8.230 nan 0.000 0.431 324 E N -1.359 118.840 120.200 -0.002 0.000 2.216 324 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 324 E C 1.462 178.061 176.600 -0.003 0.000 0.988 324 E CA 1.068 57.467 56.400 -0.001 0.000 0.834 324 E CB -0.344 29.356 29.700 0.000 0.000 0.772 324 E HN 0.534 nan 8.360 nan 0.000 0.479 325 E N 0.468 120.666 120.200 -0.004 0.000 2.465 325 E HA 0.075 4.425 4.350 -0.001 0.000 0.191 325 E C -0.486 176.111 176.600 -0.005 0.000 1.053 325 E CA -0.000 56.397 56.400 -0.004 0.000 0.869 325 E CB 0.374 30.071 29.700 -0.005 0.000 0.977 325 E HN 0.165 nan 8.360 nan 0.000 0.483 326 D N 0.660 121.057 120.400 -0.005 0.000 2.891 326 D HA -0.019 4.621 4.640 -0.001 0.000 0.224 326 D C -0.272 176.025 176.300 -0.006 0.000 1.321 326 D CA -0.059 53.938 54.000 -0.006 0.000 0.929 326 D CB 1.302 42.098 40.800 -0.008 0.000 1.551 326 D HN 0.126 nan 8.370 nan 0.000 0.574 327 E N 2.154 122.351 120.200 -0.005 0.000 2.445 327 E HA 0.114 4.464 4.350 -0.001 0.000 0.189 327 E C 0.004 176.601 176.600 -0.006 0.000 1.069 327 E CA -0.177 56.221 56.400 -0.005 0.000 0.871 327 E CB 0.557 30.254 29.700 -0.004 0.000 0.991 327 E HN 0.132 nan 8.360 nan 0.000 0.481 328 R N 1.495 121.990 120.500 -0.008 0.000 2.531 328 R HA 0.263 4.603 4.340 -0.001 0.000 0.273 328 R C -0.102 176.191 176.300 -0.012 0.000 1.070 328 R CA -0.438 55.657 56.100 -0.009 0.000 1.112 328 R CB 1.010 31.303 30.300 -0.010 0.000 1.049 328 R HN 0.035 nan 8.270 nan 0.000 0.508 329 K N 2.033 122.426 120.400 -0.012 0.000 2.237 329 K HA 0.214 4.533 4.320 -0.001 0.000 0.270 329 K C -0.032 176.554 176.600 -0.023 0.000 1.015 329 K CA -0.015 56.263 56.287 -0.015 0.000 0.949 329 K CB 0.665 33.158 32.500 -0.013 0.000 0.976 329 K HN 0.362 nan 8.250 nan 0.000 0.472 330 I N 2.659 123.209 120.570 -0.033 0.000 2.353 330 I HA 0.177 4.346 4.170 -0.001 0.000 0.293 330 I C 1.501 177.578 176.117 -0.067 0.000 0.992 330 I CA -0.320 60.952 61.300 -0.047 0.000 1.268 330 I CB 1.462 39.430 38.000 -0.053 0.000 1.387 330 I HN 0.692 nan 8.210 nan 0.000 0.478 331 R N 5.479 125.939 120.500 -0.065 0.000 2.105 331 R HA 0.252 4.592 4.340 -0.001 0.000 0.214 331 R C 0.214 176.445 176.300 -0.116 0.000 1.091 331 R CA 0.478 56.532 56.100 -0.075 0.000 1.007 331 R CB 0.539 30.813 30.300 -0.044 0.000 0.912 331 R HN 0.584 nan 8.270 nan 0.000 0.450 332 R N -0.007 120.432 120.500 -0.101 0.000 2.744 332 R HA 0.426 4.765 4.340 -0.001 0.000 0.279 332 R C -1.530 174.712 176.300 -0.096 0.000 0.977 332 R CA -0.856 55.177 56.100 -0.112 0.000 0.906 332 R CB 2.270 32.530 30.300 -0.066 0.000 1.197 332 R HN 0.032 nan 8.270 nan 0.000 0.463 333 I N 0.388 120.899 120.570 -0.098 0.000 2.619 333 I HA 0.736 4.906 4.170 -0.001 0.000 0.292 333 I C -0.769 175.339 176.117 -0.014 0.000 1.100 333 I CA -0.101 61.165 61.300 -0.056 0.000 1.043 333 I CB 2.289 40.253 38.000 -0.060 0.000 1.239 333 I HN 0.748 nan 8.210 nan 0.000 0.420 334 G N 4.821 113.615 108.800 -0.010 0.000 2.721 334 G HA2 0.683 4.643 3.960 -0.001 0.000 0.296 334 G HA3 0.683 4.643 3.960 -0.001 0.000 0.296 334 G C -2.149 172.741 174.900 -0.016 0.000 1.383 334 G CA -0.468 44.636 45.100 0.007 0.000 0.788 334 G HN 0.736 nan 8.290 nan 0.000 0.500 335 V N -0.821 119.081 119.914 -0.020 0.000 3.130 335 V HA 0.981 5.100 4.120 -0.001 0.000 0.310 335 V C -1.097 174.905 176.094 -0.153 0.000 1.158 335 V CA -1.075 61.159 62.300 -0.111 0.000 1.029 335 V CB 2.322 34.072 31.823 -0.120 0.000 1.057 335 V HN 1.065 nan 8.190 nan 0.000 0.436 336 R N 2.807 123.105 120.500 -0.338 0.000 2.522 336 R HA 0.521 4.861 4.340 -0.001 0.000 0.273 336 R C -2.384 173.671 176.300 -0.407 0.000 1.133 336 R CA -0.402 55.551 56.100 -0.244 0.000 0.969 336 R CB 1.433 31.667 30.300 -0.110 0.000 1.235 336 R HN 0.570 nan 8.270 nan 0.000 0.433 337 F N 2.278 122.269 119.950 0.069 0.000 2.450 337 F HA 0.639 5.165 4.527 -0.001 0.000 0.332 337 F C 0.513 176.260 175.800 -0.088 0.000 1.093 337 F CA -0.135 57.887 58.000 0.037 0.000 1.003 337 F CB 2.283 41.314 39.000 0.051 0.000 1.151 337 F HN 0.673 nan 8.300 nan 0.000 0.474 338 S N 0.270 115.907 115.700 -0.106 0.000 2.752 338 S HA 0.596 5.066 4.470 -0.001 0.000 0.284 338 S C -1.137 173.088 174.600 -0.626 0.000 1.189 338 S CA -1.333 56.500 58.200 -0.613 0.000 0.835 338 S CB 1.565 64.578 63.200 -0.313 0.000 1.192 338 S HN 0.620 nan 8.310 nan 0.000 0.506 339 K N 0.452 120.462 120.400 -0.649 0.000 3.619 339 K HA -0.129 4.191 4.320 -0.001 0.000 0.275 339 K C -1.183 175.263 176.600 -0.256 0.000 0.993 339 K CA 0.306 56.400 56.287 -0.321 0.000 0.787 339 K CB -1.971 30.455 32.500 -0.123 0.000 1.431 339 K HN 0.422 nan 8.250 nan 0.000 0.451 340 F N 0.806 120.773 119.950 0.029 0.000 2.444 340 F HA 0.305 4.831 4.527 -0.001 0.000 0.331 340 F C 1.725 177.533 175.800 0.014 0.000 1.167 340 F CA -0.660 57.346 58.000 0.010 0.000 1.262 340 F CB 0.333 39.329 39.000 -0.005 0.000 1.196 340 F HN 0.048 nan 8.300 nan 0.000 0.583 341 I N 0.000 120.696 120.570 0.211 0.000 2.984 341 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 341 I CA 0.000 61.374 61.300 0.123 0.000 1.566 341 I CB 0.000 38.058 38.000 0.096 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494