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 3gil_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.856 3.960 -0.174 0.000 0.244 1 G C 0.000 174.919 174.900 0.031 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 I N 1.725 122.323 120.570 0.048 0.000 2.533 2 I HA 0.567 4.633 4.170 -0.174 0.000 0.290 2 I C -0.516 175.691 176.117 0.150 0.000 1.056 2 I CA -1.321 60.039 61.300 0.101 0.000 1.057 2 I CB 2.508 40.527 38.000 0.032 0.000 1.240 2 I HN 0.199 nan 8.210 nan 0.000 0.423 3 V N 6.559 126.601 119.914 0.213 0.000 2.540 3 V HA 0.449 4.465 4.120 -0.174 0.000 0.302 3 V C -0.523 175.720 176.094 0.248 0.000 1.035 3 V CA -0.599 61.839 62.300 0.231 0.000 0.873 3 V CB 2.483 34.465 31.823 0.265 0.000 0.992 3 V HN 0.508 nan 8.190 nan 0.000 0.428 4 L N 5.466 126.822 121.223 0.223 0.000 2.319 4 L HA 0.660 4.896 4.340 -0.174 0.000 0.281 4 L C -1.342 175.642 176.870 0.190 0.000 1.005 4 L CA -0.473 54.476 54.840 0.181 0.000 0.828 4 L CB 1.209 43.331 42.059 0.105 0.000 1.227 4 L HN 0.669 nan 8.230 nan 0.000 0.415 5 F N 5.942 125.883 119.950 -0.014 0.000 2.444 5 F HA 0.672 5.089 4.527 -0.183 0.000 0.342 5 F C -1.202 174.502 175.800 -0.161 0.000 1.121 5 F CA -0.568 57.331 58.000 -0.169 0.000 0.997 5 F CB 1.550 40.408 39.000 -0.236 0.000 1.130 5 F HN 0.097 nan 8.300 nan 0.000 0.454 6 V N 5.580 124.997 119.914 -0.829 0.000 2.495 6 V HA 0.382 4.397 4.120 -0.174 0.000 0.298 6 V C -1.177 174.299 176.094 -1.029 0.000 1.031 6 V CA -0.675 61.242 62.300 -0.638 0.000 0.871 6 V CB 1.654 33.309 31.823 -0.280 0.000 0.988 6 V HN 0.723 nan 8.190 nan 0.000 0.432 7 D N 4.205 124.183 120.400 -0.704 0.000 2.575 7 D HA 0.335 4.871 4.640 -0.174 0.000 0.250 7 D C -0.731 175.421 176.300 -0.247 0.000 1.279 7 D CA -0.382 53.229 54.000 -0.649 0.000 0.925 7 D CB 1.202 41.746 40.800 -0.427 0.000 1.261 7 D HN 0.140 nan 8.370 nan 0.000 0.567 8 F N 1.376 121.157 119.950 -0.281 0.000 2.553 8 F HA 0.177 4.597 4.527 -0.180 0.000 0.356 8 F C 1.293 177.060 175.800 -0.055 0.000 1.142 8 F CA -0.433 57.447 58.000 -0.201 0.000 1.322 8 F CB 0.136 38.916 39.000 -0.367 0.000 1.126 8 F HN 0.153 nan 8.300 nan 0.000 0.599 9 D N 1.645 122.148 120.400 0.172 0.000 2.308 9 D HA 0.092 4.628 4.640 -0.174 0.000 0.251 9 D C 0.251 176.596 176.300 0.075 0.000 1.127 9 D CA -0.083 54.035 54.000 0.196 0.000 0.876 9 D CB 0.141 41.072 40.800 0.219 0.000 1.176 9 D HN 0.625 nan 8.370 nan 0.000 0.446 10 Y N 0.184 120.634 120.300 0.251 0.000 2.933 10 Y HA -0.371 4.060 4.550 -0.198 0.000 0.217 10 Y C 0.716 176.705 175.900 0.149 0.000 1.119 10 Y CA -0.370 57.833 58.100 0.171 0.000 0.949 10 Y CB -2.346 36.230 38.460 0.194 0.000 1.159 10 Y HN 0.302 nan 8.280 nan 0.000 0.511 11 F N 1.345 121.258 119.950 -0.061 0.000 2.043 11 F HA -0.294 4.119 4.527 -0.191 0.000 0.297 11 F C 2.152 177.924 175.800 -0.046 0.000 1.118 11 F CA 2.018 59.990 58.000 -0.047 0.000 1.202 11 F CB -0.768 38.306 39.000 0.122 0.000 0.965 11 F HN 0.338 nan 8.300 nan 0.000 0.482 12 Y N 0.426 120.433 120.300 -0.489 0.000 2.128 12 Y HA -0.143 4.326 4.550 -0.136 0.000 0.284 12 Y C 2.735 178.252 175.900 -0.638 0.000 1.154 12 Y CA 0.781 58.274 58.100 -1.012 0.000 1.149 12 Y CB -1.863 36.062 38.460 -0.893 0.000 0.976 12 Y HN 0.177 nan 8.280 nan 0.000 0.505 13 A N -0.132 122.632 122.820 -0.093 0.000 1.908 13 A HA -0.292 3.924 4.320 -0.174 0.000 0.218 13 A C 2.321 179.914 177.584 0.016 0.000 1.181 13 A CA 1.988 54.047 52.037 0.038 0.000 0.627 13 A CB -0.951 18.182 19.000 0.221 0.000 0.818 13 A HN 0.549 nan 8.150 nan 0.000 0.445 14 Q N -0.352 119.343 119.800 -0.175 0.000 2.124 14 Q HA -0.127 4.109 4.340 -0.174 0.000 0.202 14 Q C 1.971 177.855 176.000 -0.195 0.000 0.977 14 Q CA 1.822 57.437 55.803 -0.313 0.000 0.850 14 Q CB -0.228 28.045 28.738 -0.775 0.000 0.901 14 Q HN 0.422 nan 8.270 nan 0.000 0.429 15 V N 1.529 121.269 119.914 -0.290 0.000 2.287 15 V HA -0.269 3.746 4.120 -0.174 0.000 0.248 15 V C 2.268 178.324 176.094 -0.065 0.000 1.053 15 V CA 2.072 64.248 62.300 -0.206 0.000 1.027 15 V CB -0.582 31.078 31.823 -0.273 0.000 0.646 15 V HN 0.410 nan 8.190 nan 0.000 0.447 16 E N 0.014 120.193 120.200 -0.035 0.000 2.085 16 E HA -0.250 3.996 4.350 -0.174 0.000 0.194 16 E C 2.180 178.796 176.600 0.027 0.000 0.994 16 E CA 1.388 57.808 56.400 0.034 0.000 0.801 16 E CB -0.271 29.464 29.700 0.058 0.000 0.743 16 E HN 0.713 nan 8.360 nan 0.000 0.453 17 E N 0.371 120.589 120.200 0.030 0.000 2.153 17 E HA -0.123 4.123 4.350 -0.174 0.000 0.194 17 E C 2.195 178.810 176.600 0.026 0.000 0.988 17 E CA 0.884 57.313 56.400 0.048 0.000 0.811 17 E CB 0.073 29.833 29.700 0.099 0.000 0.746 17 E HN 0.029 nan 8.360 nan 0.000 0.466 18 V N 0.844 120.759 119.914 0.001 0.000 2.379 18 V HA -0.191 3.825 4.120 -0.174 0.000 0.245 18 V C 1.979 178.074 176.094 0.002 0.000 1.044 18 V CA 1.054 63.352 62.300 -0.004 0.000 1.036 18 V CB -0.166 31.644 31.823 -0.022 0.000 0.664 18 V HN 0.210 nan 8.190 nan 0.000 0.453 19 L N 0.362 121.587 121.223 0.004 0.000 2.362 19 L HA 0.050 4.286 4.340 -0.174 0.000 0.219 19 L C 1.069 177.947 176.870 0.013 0.000 1.134 19 L CA 1.434 56.279 54.840 0.008 0.000 0.807 19 L CB -0.697 41.370 42.059 0.013 0.000 0.927 19 L HN 0.417 nan 8.230 nan 0.000 0.447 20 N N -1.456 117.254 118.700 0.018 0.000 2.716 20 N HA 0.186 4.822 4.740 -0.174 0.000 0.245 20 N C -2.207 173.317 175.510 0.024 0.000 1.495 20 N CA -1.315 51.747 53.050 0.020 0.000 0.759 20 N CB 0.904 39.406 38.487 0.025 0.000 1.261 20 N HN -0.184 nan 8.380 nan 0.000 0.515 21 P HA -0.142 nan 4.420 nan 0.000 0.222 21 P C 1.345 178.660 177.300 0.025 0.000 1.142 21 P CA 1.150 64.265 63.100 0.024 0.000 0.788 21 P CB 0.236 31.947 31.700 0.019 0.000 0.767 22 S N -1.046 114.667 115.700 0.022 0.000 2.399 22 S HA -0.159 4.207 4.470 -0.174 0.000 0.231 22 S C 1.791 176.406 174.600 0.024 0.000 1.022 22 S CA 1.050 59.262 58.200 0.021 0.000 0.983 22 S CB -1.438 61.773 63.200 0.018 0.000 0.803 22 S HN -0.036 nan 8.310 nan 0.000 0.480 23 L N 1.236 122.475 121.223 0.028 0.000 2.127 23 L HA 0.186 4.422 4.340 -0.174 0.000 0.211 23 L C 1.321 178.213 176.870 0.036 0.000 1.089 23 L CA 1.180 56.039 54.840 0.031 0.000 0.757 23 L CB -1.258 40.824 42.059 0.037 0.000 0.899 23 L HN 0.274 nan 8.230 nan 0.000 0.434 24 K N 0.252 120.679 120.400 0.044 0.000 2.550 24 K HA 0.238 4.454 4.320 -0.174 0.000 0.280 24 K C 1.142 177.765 176.600 0.039 0.000 0.987 24 K CA 1.021 57.340 56.287 0.053 0.000 1.048 24 K CB -0.199 32.331 32.500 0.051 0.000 0.879 24 K HN 0.350 nan 8.250 nan 0.000 0.491 25 G N 2.551 111.373 108.800 0.037 0.000 2.143 25 G HA2 -0.276 3.579 3.960 -0.174 0.000 0.249 25 G HA3 -0.276 3.579 3.960 -0.174 0.000 0.249 25 G C -0.438 174.475 174.900 0.023 0.000 0.981 25 G CA 0.631 45.747 45.100 0.026 0.000 0.665 25 G HN 0.550 nan 8.290 nan 0.000 0.528 26 K N -0.280 120.131 120.400 0.018 0.000 2.480 26 K HA 0.529 4.745 4.320 -0.174 0.000 0.258 26 K C -3.033 173.562 176.600 -0.008 0.000 0.990 26 K CA -2.393 53.899 56.287 0.009 0.000 0.857 26 K CB 2.416 34.918 32.500 0.002 0.000 1.384 26 K HN -0.120 nan 8.250 nan 0.000 0.446 27 P HA 0.039 nan 4.420 nan 0.000 0.264 27 P C -1.089 176.145 177.300 -0.110 0.000 1.193 27 P CA -0.124 62.937 63.100 -0.065 0.000 0.763 27 P CB 0.473 32.109 31.700 -0.106 0.000 0.810 28 V N 4.836 124.682 119.914 -0.113 0.000 2.686 28 V HA 0.398 4.414 4.120 -0.174 0.000 0.306 28 V C -0.303 175.696 176.094 -0.159 0.000 1.065 28 V CA -0.618 61.608 62.300 -0.122 0.000 0.894 28 V CB 2.583 34.394 31.823 -0.021 0.000 1.004 28 V HN 0.155 nan 8.190 nan 0.000 0.424 29 V N 4.952 124.719 119.914 -0.245 0.000 2.482 29 V HA 0.447 4.463 4.120 -0.174 0.000 0.295 29 V C -0.333 175.718 176.094 -0.071 0.000 1.026 29 V CA -0.635 61.535 62.300 -0.217 0.000 0.856 29 V CB 1.978 33.533 31.823 -0.446 0.000 1.001 29 V HN 0.603 nan 8.190 nan 0.000 0.424 30 V N 3.836 123.750 119.914 0.000 0.000 2.465 30 V HA 0.437 4.453 4.120 -0.174 0.000 0.279 30 V C 0.029 176.155 176.094 0.053 0.000 1.045 30 V CA -0.173 62.174 62.300 0.078 0.000 0.938 30 V CB 1.383 33.276 31.823 0.117 0.000 0.986 30 V HN 1.000 nan 8.190 nan 0.000 0.467 31 C N 4.259 123.576 119.300 0.028 0.000 2.563 31 C HA 0.634 4.990 4.460 -0.174 0.000 0.314 31 C C 0.058 174.940 174.990 -0.181 0.000 1.199 31 C CA -0.823 58.075 59.018 -0.199 0.000 1.564 31 C CB 1.729 29.093 27.740 -0.626 0.000 2.173 31 C HN 0.608 nan 8.230 nan 0.000 0.485 32 V N 3.196 122.987 119.914 -0.205 0.000 2.277 32 V HA 0.302 4.317 4.120 -0.174 0.000 0.269 32 V C -0.519 175.476 176.094 -0.165 0.000 1.036 32 V CA -0.089 62.164 62.300 -0.078 0.000 0.821 32 V CB -0.326 31.497 31.823 -0.001 0.000 1.052 32 V HN 0.677 nan 8.190 nan 0.000 0.462 33 F N 2.935 122.892 119.950 0.011 0.000 2.438 33 F HA 0.224 4.654 4.527 -0.161 0.000 0.356 33 F C 1.738 177.513 175.800 -0.042 0.000 1.099 33 F CA 0.084 58.062 58.000 -0.037 0.000 1.185 33 F CB 1.711 40.690 39.000 -0.035 0.000 1.115 33 F HN 0.570 nan 8.300 nan 0.000 0.526 34 S N 1.341 117.086 115.700 0.075 0.000 2.496 34 S HA 0.207 4.573 4.470 -0.174 0.000 0.224 34 S C 1.731 176.354 174.600 0.038 0.000 0.996 34 S CA 0.348 58.565 58.200 0.028 0.000 0.927 34 S CB -0.163 63.018 63.200 -0.032 0.000 0.774 34 S HN 1.225 nan 8.310 nan 0.000 0.524 35 G N 1.510 110.329 108.800 0.032 0.000 2.176 35 G HA2 -0.299 3.557 3.960 -0.174 0.000 0.253 35 G HA3 -0.299 3.557 3.960 -0.174 0.000 0.253 35 G C 0.958 175.871 174.900 0.022 0.000 0.979 35 G CA 0.399 45.517 45.100 0.029 0.000 0.641 35 G HN 0.473 nan 8.290 nan 0.000 0.530 36 R N -0.492 119.996 120.500 -0.020 0.000 2.075 36 R HA 0.347 4.583 4.340 -0.174 0.000 0.226 36 R C 1.167 177.591 176.300 0.208 0.000 1.114 36 R CA 1.790 57.937 56.100 0.077 0.000 0.972 36 R CB -0.056 30.308 30.300 0.106 0.000 0.869 36 R HN 0.777 nan 8.270 nan 0.000 0.437 37 F N -2.396 117.581 119.950 0.046 0.000 2.789 37 F HA 0.370 4.793 4.527 -0.172 0.000 0.319 37 F C -0.922 174.906 175.800 0.046 0.000 1.168 37 F CA -1.413 56.608 58.000 0.035 0.000 0.934 37 F CB 0.669 39.683 39.000 0.024 0.000 1.375 37 F HN -0.301 nan 8.300 nan 0.000 0.480 38 E N 1.240 121.554 120.200 0.190 0.000 2.498 38 E HA 0.045 4.291 4.350 -0.174 0.000 0.252 38 E C -0.707 175.900 176.600 0.010 0.000 1.025 38 E CA 0.993 57.438 56.400 0.074 0.000 0.938 38 E CB -0.198 29.570 29.700 0.112 0.000 0.947 38 E HN 0.671 nan 8.360 nan 0.000 0.478 39 D N 1.849 122.242 120.400 -0.012 0.000 3.041 39 D HA -0.173 4.363 4.640 -0.174 0.000 0.220 39 D C -0.404 175.768 176.300 -0.214 0.000 1.157 39 D CA 1.284 55.320 54.000 0.061 0.000 0.876 39 D CB -1.699 39.137 40.800 0.060 0.000 1.107 39 D HN 0.452 nan 8.370 nan 0.000 0.422 40 S N -0.566 114.753 115.700 -0.634 0.000 2.549 40 S HA 0.612 4.977 4.470 -0.174 0.000 0.279 40 S C 0.877 175.293 174.600 -0.306 0.000 1.321 40 S CA 0.613 58.302 58.200 -0.852 0.000 1.054 40 S CB 2.352 64.741 63.200 -1.352 0.000 0.899 40 S HN 1.030 nan 8.310 nan 0.000 0.497 41 G N 1.082 109.761 108.800 -0.203 0.000 2.315 41 G HA2 0.529 4.385 3.960 -0.174 0.000 0.296 41 G HA3 0.529 4.385 3.960 -0.174 0.000 0.296 41 G C -0.817 174.009 174.900 -0.124 0.000 1.289 41 G CA -0.286 44.730 45.100 -0.140 0.000 0.996 41 G HN 1.704 nan 8.290 nan 0.000 0.487 42 A N -1.558 121.189 122.820 -0.121 0.000 2.485 42 A HA 0.911 5.127 4.320 -0.174 0.000 0.292 42 A C -0.449 177.070 177.584 -0.107 0.000 1.147 42 A CA -0.196 51.788 52.037 -0.089 0.000 0.750 42 A CB 1.649 20.622 19.000 -0.045 0.000 1.331 42 A HN 1.832 nan 8.150 nan 0.000 0.419 43 V N 1.101 120.975 119.914 -0.068 0.000 2.546 43 V HA 0.445 4.461 4.120 -0.174 0.000 0.284 43 V C 1.354 177.424 176.094 -0.040 0.000 1.050 43 V CA 0.558 62.825 62.300 -0.054 0.000 0.981 43 V CB 0.990 32.797 31.823 -0.027 0.000 0.990 43 V HN 1.193 nan 8.190 nan 0.000 0.474 44 A N 3.835 126.643 122.820 -0.021 0.000 1.878 44 A HA 0.253 4.468 4.320 -0.174 0.000 0.213 44 A C 1.099 178.614 177.584 -0.115 0.000 1.192 44 A CA 1.519 53.540 52.037 -0.027 0.000 0.619 44 A CB 0.172 19.230 19.000 0.096 0.000 0.837 44 A HN 0.791 nan 8.150 nan 0.000 0.446 45 T N -3.692 110.806 114.554 -0.093 0.000 2.693 45 T HA 0.572 4.818 4.350 -0.174 0.000 0.304 45 T C -1.799 172.863 174.700 -0.064 0.000 1.471 45 T CA 0.206 62.244 62.100 -0.104 0.000 0.993 45 T CB 1.150 69.924 68.868 -0.157 0.000 1.554 45 T HN 1.360 nan 8.240 nan 0.000 0.496 46 A N 1.882 124.660 122.820 -0.070 0.000 2.606 46 A HA 0.748 4.964 4.320 -0.174 0.000 0.293 46 A C -0.846 176.681 177.584 -0.095 0.000 1.082 46 A CA -0.778 51.213 52.037 -0.077 0.000 0.685 46 A CB 1.318 20.255 19.000 -0.105 0.000 1.284 46 A HN 1.051 nan 8.150 nan 0.000 0.408 47 N N -0.343 118.302 118.700 -0.092 0.000 2.379 47 N HA 0.261 4.897 4.740 -0.174 0.000 0.260 47 N C 0.281 175.622 175.510 -0.281 0.000 1.254 47 N CA -0.125 52.794 53.050 -0.219 0.000 0.958 47 N CB -0.075 38.298 38.487 -0.189 0.000 1.208 47 N HN 0.548 nan 8.380 nan 0.000 0.532 48 Y N -0.616 119.442 120.300 -0.403 0.000 2.274 48 Y HA -0.096 4.451 4.550 -0.005 0.000 0.290 48 Y C 1.879 177.704 175.900 -0.126 0.000 1.145 48 Y CA 1.429 59.390 58.100 -0.232 0.000 1.203 48 Y CB -0.190 38.121 38.460 -0.249 0.000 0.984 48 Y HN 0.596 nan 8.280 nan 0.000 0.533 49 E N -0.138 120.062 120.200 0.001 0.000 2.077 49 E HA -0.199 4.047 4.350 -0.174 0.000 0.193 49 E C 2.366 179.039 176.600 0.122 0.000 0.989 49 E CA 1.339 57.773 56.400 0.056 0.000 0.800 49 E CB -0.533 29.195 29.700 0.047 0.000 0.746 49 E HN 0.415 nan 8.360 nan 0.000 0.452 50 A N 0.672 123.514 122.820 0.037 0.000 1.929 50 A HA -0.124 4.092 4.320 -0.174 0.000 0.216 50 A C 2.010 179.635 177.584 0.068 0.000 1.176 50 A CA 1.227 53.301 52.037 0.062 0.000 0.628 50 A CB -0.279 18.683 19.000 -0.062 0.000 0.816 50 A HN 0.065 nan 8.150 nan 0.000 0.444 51 R N -0.011 120.450 120.500 -0.065 0.000 2.148 51 R HA -0.062 4.174 4.340 -0.174 0.000 0.227 51 R C 1.751 178.008 176.300 -0.072 0.000 1.103 51 R CA 1.112 57.144 56.100 -0.113 0.000 0.983 51 R CB -0.151 29.975 30.300 -0.291 0.000 0.874 51 R HN 0.415 nan 8.270 nan 0.000 0.451 52 K N -0.053 120.301 120.400 -0.077 0.000 2.218 52 K HA -0.153 4.063 4.320 -0.174 0.000 0.205 52 K C 1.148 177.550 176.600 -0.331 0.000 1.046 52 K CA 1.277 57.430 56.287 -0.223 0.000 0.933 52 K CB -0.083 32.217 32.500 -0.334 0.000 0.728 52 K HN 0.236 nan 8.250 nan 0.000 0.454 53 F N -0.288 119.640 119.950 -0.036 0.000 2.664 53 F HA 0.211 4.626 4.527 -0.187 0.000 0.303 53 F C 1.385 177.173 175.800 -0.020 0.000 1.092 53 F CA 0.291 58.278 58.000 -0.021 0.000 1.305 53 F CB 0.730 39.722 39.000 -0.013 0.000 1.054 53 F HN 0.198 nan 8.300 nan 0.000 0.565 54 G N 0.109 108.960 108.800 0.085 0.000 2.176 54 G HA2 -0.244 3.612 3.960 -0.174 0.000 0.232 54 G HA3 -0.244 3.612 3.960 -0.174 0.000 0.232 54 G C -0.033 174.889 174.900 0.037 0.000 0.986 54 G CA -0.045 45.082 45.100 0.044 0.000 0.643 54 G HN 0.086 nan 8.290 nan 0.000 0.522 55 V N 2.899 122.843 119.914 0.049 0.000 2.432 55 V HA 0.609 4.625 4.120 -0.174 0.000 0.271 55 V C 0.570 176.644 176.094 -0.033 0.000 1.046 55 V CA 0.759 63.071 62.300 0.021 0.000 0.945 55 V CB 1.095 32.935 31.823 0.027 0.000 0.992 55 V HN 0.711 nan 8.190 nan 0.000 0.471 56 K N 3.777 124.154 120.400 -0.037 0.000 2.548 56 K HA 0.792 5.008 4.320 -0.174 0.000 0.282 56 K C -0.600 175.966 176.600 -0.056 0.000 1.006 56 K CA -0.828 55.417 56.287 -0.069 0.000 0.892 56 K CB 2.004 34.457 32.500 -0.079 0.000 1.499 56 K HN 0.589 nan 8.250 nan 0.000 0.433 57 A N 0.214 122.992 122.820 -0.070 0.000 2.580 57 A HA 0.372 4.587 4.320 -0.174 0.000 0.244 57 A C 1.246 178.803 177.584 -0.044 0.000 1.045 57 A CA 1.609 53.608 52.037 -0.062 0.000 0.761 57 A CB -1.319 17.636 19.000 -0.076 0.000 0.962 57 A HN 1.532 nan 8.150 nan 0.000 0.512 58 G N 1.535 110.314 108.800 -0.035 0.000 2.376 58 G HA2 -0.204 3.652 3.960 -0.174 0.000 0.208 58 G HA3 -0.204 3.652 3.960 -0.174 0.000 0.208 58 G C 0.473 175.362 174.900 -0.019 0.000 1.032 58 G CA 0.124 45.209 45.100 -0.025 0.000 0.641 58 G HN 1.915 nan 8.290 nan 0.000 0.503 59 I N 0.722 121.282 120.570 -0.016 0.000 3.060 59 I HA 0.609 4.675 4.170 -0.174 0.000 0.285 59 I C -2.192 173.920 176.117 -0.008 0.000 1.190 59 I CA -2.027 59.270 61.300 -0.006 0.000 1.363 59 I CB 0.402 38.403 38.000 0.002 0.000 1.396 59 I HN -0.012 nan 8.210 nan 0.000 0.607 60 P HA 0.244 nan 4.420 nan 0.000 0.271 60 P C 0.661 177.954 177.300 -0.011 0.000 1.216 60 P CA -0.100 62.997 63.100 -0.005 0.000 0.771 60 P CB 0.747 32.460 31.700 0.022 0.000 0.864 61 I N 2.367 122.905 120.570 -0.053 0.000 2.248 61 I HA -0.261 3.804 4.170 -0.174 0.000 0.248 61 I C 2.114 178.204 176.117 -0.046 0.000 1.107 61 I CA 1.682 62.938 61.300 -0.074 0.000 1.373 61 I CB -0.560 37.327 38.000 -0.187 0.000 1.055 61 I HN 0.242 nan 8.210 nan 0.000 0.418 62 V N -1.832 118.079 119.914 -0.004 0.000 2.515 62 V HA -0.195 3.821 4.120 -0.174 0.000 0.250 62 V C 2.093 178.200 176.094 0.021 0.000 1.058 62 V CA 1.539 63.853 62.300 0.023 0.000 1.064 62 V CB -0.772 31.109 31.823 0.096 0.000 0.675 62 V HN 0.376 nan 8.190 nan 0.000 0.461 63 E N 0.899 121.116 120.200 0.028 0.000 2.072 63 E HA -0.062 4.184 4.350 -0.174 0.000 0.191 63 E C 2.391 179.017 176.600 0.045 0.000 0.985 63 E CA 1.450 57.870 56.400 0.033 0.000 0.801 63 E CB -0.417 29.301 29.700 0.030 0.000 0.750 63 E HN 0.722 nan 8.360 nan 0.000 0.452 64 A N 1.479 124.334 122.820 0.059 0.000 1.865 64 A HA -0.244 3.972 4.320 -0.174 0.000 0.217 64 A C 1.950 179.613 177.584 0.131 0.000 1.191 64 A CA 1.628 53.740 52.037 0.126 0.000 0.623 64 A CB -0.365 18.773 19.000 0.229 0.000 0.826 64 A HN 0.052 nan 8.150 nan 0.000 0.444 65 K N -0.458 119.952 120.400 0.017 0.000 2.209 65 K HA -0.153 4.063 4.320 -0.174 0.000 0.204 65 K C 2.163 178.761 176.600 -0.003 0.000 1.048 65 K CA 1.416 57.665 56.287 -0.063 0.000 0.940 65 K CB -0.138 32.222 32.500 -0.232 0.000 0.729 65 K HN 0.566 nan 8.250 nan 0.000 0.451 66 K N 1.805 122.211 120.400 0.010 0.000 2.026 66 K HA -0.143 4.073 4.320 -0.174 0.000 0.208 66 K C 2.107 178.723 176.600 0.027 0.000 1.048 66 K CA 1.551 57.848 56.287 0.017 0.000 0.929 66 K CB -0.073 32.440 32.500 0.022 0.000 0.713 66 K HN 0.259 nan 8.250 nan 0.000 0.439 67 I N -1.978 118.617 120.570 0.043 0.000 3.226 67 I HA 0.112 4.178 4.170 -0.174 0.000 0.277 67 I C 0.530 176.657 176.117 0.016 0.000 1.243 67 I CA 0.354 61.685 61.300 0.052 0.000 1.459 67 I CB 0.349 38.398 38.000 0.082 0.000 1.093 67 I HN 0.022 nan 8.210 nan 0.000 0.453 68 L N 2.306 123.539 121.223 0.017 0.000 2.475 68 L HA 0.382 4.618 4.340 -0.174 0.000 0.253 68 L C -2.093 174.818 176.870 0.069 0.000 1.483 68 L CA -1.092 53.712 54.840 -0.061 0.000 0.869 68 L CB 1.282 43.290 42.059 -0.084 0.000 1.086 68 L HN -0.095 nan 8.230 nan 0.000 0.514 69 P HA -0.056 nan 4.420 nan 0.000 0.216 69 P C 0.766 178.129 177.300 0.107 0.000 1.153 69 P CA 1.161 64.292 63.100 0.051 0.000 0.848 69 P CB 0.351 32.053 31.700 0.004 0.000 0.787 70 N N -1.182 117.541 118.700 0.038 0.000 2.322 70 N HA 0.167 4.803 4.740 -0.174 0.000 0.194 70 N C 0.391 175.917 175.510 0.028 0.000 1.126 70 N CA -0.070 52.997 53.050 0.030 0.000 0.845 70 N CB -0.492 37.981 38.487 -0.023 0.000 0.976 70 N HN 0.063 nan 8.380 nan 0.000 0.475 71 A N -0.194 122.648 122.820 0.036 0.000 2.386 71 A HA 0.315 4.531 4.320 -0.174 0.000 0.246 71 A C 0.148 177.693 177.584 -0.065 0.000 1.089 71 A CA -0.340 51.629 52.037 -0.114 0.000 0.790 71 A CB 0.418 19.209 19.000 -0.348 0.000 1.042 71 A HN 0.017 nan 8.150 nan 0.000 0.497 72 V N 1.232 121.066 119.914 -0.133 0.000 2.455 72 V HA 0.192 4.208 4.120 -0.174 0.000 0.273 72 V C -0.902 175.106 176.094 -0.144 0.000 1.045 72 V CA 0.267 62.544 62.300 -0.039 0.000 0.976 72 V CB -0.470 31.348 31.823 -0.010 0.000 0.993 72 V HN 0.625 nan 8.190 nan 0.000 0.475 73 Y N 5.518 125.860 120.300 0.070 0.000 2.342 73 Y HA 0.642 5.091 4.550 -0.169 0.000 0.338 73 Y C 0.064 176.057 175.900 0.156 0.000 0.965 73 Y CA -0.476 57.689 58.100 0.109 0.000 1.159 73 Y CB 1.369 39.913 38.460 0.140 0.000 1.157 73 Y HN 0.459 nan 8.280 nan 0.000 0.486 74 L N 6.338 127.713 121.223 0.253 0.000 2.342 74 L HA 0.628 4.864 4.340 -0.174 0.000 0.271 74 L C -2.373 174.690 176.870 0.320 0.000 1.008 74 L CA -2.296 52.688 54.840 0.240 0.000 0.818 74 L CB 2.155 44.309 42.059 0.158 0.000 1.296 74 L HN 0.372 nan 8.230 nan 0.000 0.427 75 P HA 0.148 nan 4.420 nan 0.000 0.279 75 P C -1.010 176.441 177.300 0.252 0.000 1.252 75 P CA -0.665 62.661 63.100 0.376 0.000 0.811 75 P CB 1.067 32.960 31.700 0.322 0.000 1.035 76 M N 2.611 122.353 119.600 0.237 0.000 2.162 76 M HA 0.166 4.542 4.480 -0.174 0.000 0.356 76 M C 0.010 176.351 176.300 0.068 0.000 1.303 76 M CA -0.055 55.397 55.300 0.253 0.000 1.116 76 M CB 0.161 32.922 32.600 0.269 0.000 1.632 76 M HN 0.223 nan 8.290 nan 0.000 0.469 77 R N 4.568 124.956 120.500 -0.186 0.000 2.396 77 R HA 0.201 4.437 4.340 -0.174 0.000 0.292 77 R C 0.373 176.119 176.300 -0.923 0.000 1.240 77 R CA -0.427 55.382 56.100 -0.485 0.000 1.270 77 R CB 0.805 30.811 30.300 -0.489 0.000 1.108 77 R HN 0.743 nan 8.270 nan 0.000 0.573 78 K N 1.843 121.990 120.400 -0.421 0.000 2.097 78 K HA -0.183 4.033 4.320 -0.174 0.000 0.205 78 K C 0.687 177.118 176.600 -0.281 0.000 1.050 78 K CA 1.694 57.805 56.287 -0.293 0.000 0.938 78 K CB 0.450 32.936 32.500 -0.024 0.000 0.718 78 K HN 0.366 nan 8.250 nan 0.000 0.442 79 E N 0.253 120.312 120.200 -0.234 0.000 2.077 79 E HA -0.166 4.080 4.350 -0.174 0.000 0.193 79 E C 1.927 178.411 176.600 -0.193 0.000 0.989 79 E CA 1.288 57.603 56.400 -0.142 0.000 0.800 79 E CB -0.442 29.199 29.700 -0.098 0.000 0.746 79 E HN 0.037 nan 8.360 nan 0.000 0.452 80 V N 0.711 120.407 119.914 -0.362 0.000 2.287 80 V HA -0.284 3.731 4.120 -0.174 0.000 0.248 80 V C 1.936 177.889 176.094 -0.236 0.000 1.053 80 V CA 1.889 63.991 62.300 -0.330 0.000 1.027 80 V CB -0.741 30.819 31.823 -0.438 0.000 0.646 80 V HN 0.246 nan 8.190 nan 0.000 0.447 81 Y N 0.171 120.360 120.300 -0.186 0.000 2.242 81 Y HA -0.150 4.307 4.550 -0.155 0.000 0.291 81 Y C 2.570 178.515 175.900 0.074 0.000 1.137 81 Y CA 1.049 59.022 58.100 -0.212 0.000 1.181 81 Y CB -1.111 37.030 38.460 -0.531 0.000 0.989 81 Y HN 0.256 nan 8.280 nan 0.000 0.527 82 Q N 0.850 120.745 119.800 0.160 0.000 2.170 82 Q HA -0.195 4.041 4.340 -0.174 0.000 0.203 82 Q C 1.884 177.972 176.000 0.147 0.000 0.976 82 Q CA 1.746 57.658 55.803 0.182 0.000 0.858 82 Q CB -0.243 28.558 28.738 0.105 0.000 0.907 82 Q HN 0.584 nan 8.270 nan 0.000 0.433 83 Q N -1.209 118.642 119.800 0.085 0.000 2.079 83 Q HA -0.082 4.154 4.340 -0.174 0.000 0.200 83 Q C 2.065 178.124 176.000 0.098 0.000 0.974 83 Q CA 1.623 57.466 55.803 0.066 0.000 0.840 83 Q CB 0.074 28.825 28.738 0.021 0.000 0.898 83 Q HN 0.258 nan 8.270 nan 0.000 0.430 84 V N 0.095 120.092 119.914 0.138 0.000 2.358 84 V HA -0.257 3.759 4.120 -0.174 0.000 0.246 84 V C 2.285 178.506 176.094 0.212 0.000 1.047 84 V CA 1.829 64.224 62.300 0.158 0.000 1.035 84 V CB -0.644 31.283 31.823 0.173 0.000 0.658 84 V HN 0.359 nan 8.190 nan 0.000 0.452 85 S N -0.127 115.793 115.700 0.365 0.000 2.359 85 S HA -0.239 4.127 4.470 -0.174 0.000 0.224 85 S C 2.236 176.946 174.600 0.183 0.000 1.035 85 S CA 2.273 60.663 58.200 0.317 0.000 1.018 85 S CB -0.339 63.082 63.200 0.368 0.000 0.876 85 S HN 0.613 nan 8.310 nan 0.000 0.448 86 S N 0.981 116.768 115.700 0.145 0.000 2.382 86 S HA 0.023 4.389 4.470 -0.174 0.000 0.228 86 S C 1.964 176.606 174.600 0.071 0.000 1.027 86 S CA 0.775 59.033 58.200 0.097 0.000 0.991 86 S CB -0.276 62.970 63.200 0.077 0.000 0.823 86 S HN 0.493 nan 8.310 nan 0.000 0.469 87 R N 0.434 120.970 120.500 0.061 0.000 2.092 87 R HA 0.055 4.291 4.340 -0.174 0.000 0.231 87 R C 2.134 178.446 176.300 0.020 0.000 1.119 87 R CA 1.109 57.229 56.100 0.034 0.000 0.970 87 R CB -0.411 29.903 30.300 0.023 0.000 0.864 87 R HN 0.414 nan 8.270 nan 0.000 0.440 88 I N 0.371 120.943 120.570 0.004 0.000 2.233 88 I HA -0.267 3.799 4.170 -0.174 0.000 0.243 88 I C 2.234 178.385 176.117 0.056 0.000 1.093 88 I CA 0.872 62.147 61.300 -0.040 0.000 1.380 88 I CB -0.191 37.646 38.000 -0.271 0.000 1.067 88 I HN 0.096 nan 8.210 nan 0.000 0.413 89 M N 0.511 120.175 119.600 0.108 0.000 2.143 89 M HA -0.245 4.131 4.480 -0.174 0.000 0.258 89 M C 1.918 178.265 176.300 0.078 0.000 1.071 89 M CA 1.765 57.130 55.300 0.108 0.000 1.088 89 M CB -1.641 31.018 32.600 0.099 0.000 1.360 89 M HN 0.285 nan 8.290 nan 0.000 0.404 90 N N 0.228 118.963 118.700 0.058 0.000 2.270 90 N HA 0.007 4.643 4.740 -0.174 0.000 0.181 90 N C 1.907 177.441 175.510 0.041 0.000 1.016 90 N CA 0.842 53.918 53.050 0.042 0.000 0.870 90 N CB -0.295 38.209 38.487 0.027 0.000 0.979 90 N HN 0.384 nan 8.380 nan 0.000 0.431 91 L N 0.679 121.932 121.223 0.050 0.000 2.012 91 L HA -0.139 4.097 4.340 -0.174 0.000 0.210 91 L C 2.207 179.175 176.870 0.163 0.000 1.073 91 L CA 0.953 55.839 54.840 0.076 0.000 0.748 91 L CB -0.562 41.547 42.059 0.082 0.000 0.891 91 L HN 0.116 nan 8.230 nan 0.000 0.431 92 L N -0.662 120.660 121.223 0.165 0.000 2.042 92 L HA -0.240 3.996 4.340 -0.174 0.000 0.210 92 L C 2.782 179.764 176.870 0.187 0.000 1.076 92 L CA 1.231 56.196 54.840 0.208 0.000 0.749 92 L CB -0.526 41.609 42.059 0.127 0.000 0.893 92 L HN 0.215 nan 8.230 nan 0.000 0.432 93 R N -0.309 120.255 120.500 0.107 0.000 2.159 93 R HA -0.169 4.067 4.340 -0.174 0.000 0.237 93 R C 1.962 178.281 176.300 0.031 0.000 1.131 93 R CA 0.911 57.052 56.100 0.068 0.000 0.982 93 R CB -0.031 30.294 30.300 0.043 0.000 0.868 93 R HN 0.259 nan 8.270 nan 0.000 0.453 94 E N -0.830 119.355 120.200 -0.024 0.000 2.489 94 E HA -0.078 4.168 4.350 -0.174 0.000 0.193 94 E C 0.536 176.961 176.600 -0.292 0.000 1.057 94 E CA 0.551 56.854 56.400 -0.162 0.000 0.866 94 E CB 0.329 29.890 29.700 -0.232 0.000 0.916 94 E HN 0.412 nan 8.360 nan 0.000 0.500 95 Y N -0.988 119.321 120.300 0.015 0.000 2.524 95 Y HA 0.189 4.635 4.550 -0.173 0.000 0.270 95 Y C 1.045 176.959 175.900 0.025 0.000 1.094 95 Y CA 0.126 58.236 58.100 0.018 0.000 1.276 95 Y CB 0.855 39.325 38.460 0.016 0.000 1.130 95 Y HN -0.196 nan 8.280 nan 0.000 0.536 96 S N -0.560 115.240 115.700 0.168 0.000 2.543 96 S HA 0.259 4.624 4.470 -0.174 0.000 0.273 96 S C -0.175 174.474 174.600 0.081 0.000 1.152 96 S CA -0.690 57.576 58.200 0.110 0.000 0.910 96 S CB 0.928 64.198 63.200 0.117 0.000 1.105 96 S HN 0.238 nan 8.310 nan 0.000 0.465 97 E N 2.787 123.022 120.200 0.058 0.000 2.216 97 E HA 0.098 4.344 4.350 -0.174 0.000 0.192 97 E C 0.421 177.053 176.600 0.054 0.000 0.988 97 E CA 0.546 56.974 56.400 0.047 0.000 0.834 97 E CB -0.059 29.660 29.700 0.032 0.000 0.772 97 E HN 0.476 nan 8.360 nan 0.000 0.479 98 K N 1.386 121.823 120.400 0.061 0.000 2.171 98 K HA 0.268 4.484 4.320 -0.174 0.000 0.274 98 K C -1.052 175.599 176.600 0.085 0.000 1.110 98 K CA -0.081 56.244 56.287 0.064 0.000 0.952 98 K CB -0.148 32.388 32.500 0.061 0.000 1.309 98 K HN 0.131 nan 8.250 nan 0.000 0.414 99 I N 2.170 122.791 120.570 0.085 0.000 2.582 99 I HA 0.271 4.337 4.170 -0.174 0.000 0.292 99 I C -1.488 174.696 176.117 0.113 0.000 1.066 99 I CA -0.688 60.675 61.300 0.106 0.000 1.053 99 I CB 1.912 39.966 38.000 0.091 0.000 1.241 99 I HN 0.539 nan 8.210 nan 0.000 0.421 100 E N 7.915 128.215 120.200 0.166 0.000 2.182 100 E HA 0.421 4.667 4.350 -0.174 0.000 0.258 100 E C -1.341 175.389 176.600 0.216 0.000 0.879 100 E CA -0.632 55.876 56.400 0.179 0.000 0.754 100 E CB 1.385 31.185 29.700 0.167 0.000 1.162 100 E HN 0.542 nan 8.360 nan 0.000 0.419 101 I N 4.355 125.005 120.570 0.132 0.000 2.322 101 I HA 0.184 4.250 4.170 -0.174 0.000 0.292 101 I C 0.837 177.020 176.117 0.109 0.000 1.060 101 I CA 0.028 61.381 61.300 0.088 0.000 1.309 101 I CB 1.381 39.416 38.000 0.058 0.000 1.415 101 I HN 0.669 nan 8.210 nan 0.000 0.492 102 A N 4.696 127.588 122.820 0.120 0.000 2.085 102 A HA 0.235 4.450 4.320 -0.174 0.000 0.208 102 A C 0.842 178.473 177.584 0.079 0.000 1.191 102 A CA 0.683 52.815 52.037 0.158 0.000 0.799 102 A CB 0.197 19.392 19.000 0.326 0.000 0.877 102 A HN 0.684 nan 8.150 nan 0.000 0.473 103 S N -2.370 113.336 115.700 0.011 0.000 2.672 103 S HA 0.440 4.806 4.470 -0.174 0.000 0.271 103 S C 0.583 175.168 174.600 -0.025 0.000 1.171 103 S CA 0.087 58.289 58.200 0.003 0.000 0.817 103 S CB 0.063 63.252 63.200 -0.017 0.000 1.150 103 S HN 0.358 nan 8.310 nan 0.000 0.478 104 I N 1.027 121.626 120.570 0.048 0.000 2.530 104 I HA -0.135 3.931 4.170 -0.174 0.000 0.257 104 I C 1.119 177.195 176.117 -0.068 0.000 1.179 104 I CA 2.292 63.659 61.300 0.112 0.000 1.440 104 I CB -0.088 38.104 38.000 0.320 0.000 1.087 104 I HN 0.829 nan 8.210 nan 0.000 0.440 105 D N -0.169 120.037 120.400 -0.323 0.000 2.527 105 D HA 0.033 4.569 4.640 -0.174 0.000 0.224 105 D C 0.055 175.498 176.300 -1.428 0.000 1.217 105 D CA -0.219 53.217 54.000 -0.941 0.000 0.819 105 D CB 0.133 40.536 40.800 -0.661 0.000 1.061 105 D HN 0.611 nan 8.370 nan 0.000 0.515 106 E N -0.356 119.335 120.200 -0.848 0.000 2.408 106 E HA 0.727 4.973 4.350 -0.174 0.000 0.275 106 E C -1.591 174.693 176.600 -0.526 0.000 0.935 106 E CA -1.402 54.493 56.400 -0.843 0.000 0.775 106 E CB 2.400 31.724 29.700 -0.627 0.000 1.277 106 E HN 0.065 nan 8.360 nan 0.000 0.455 107 A N 1.304 123.773 122.820 -0.584 0.000 2.589 107 A HA 0.554 4.770 4.320 -0.174 0.000 0.296 107 A C -2.130 175.313 177.584 -0.235 0.000 1.062 107 A CA -0.772 51.121 52.037 -0.239 0.000 0.686 107 A CB 1.008 19.934 19.000 -0.124 0.000 1.282 107 A HN 0.551 nan 8.150 nan 0.000 0.404 108 Y N 0.848 121.203 120.300 0.093 0.000 2.341 108 Y HA 0.621 5.068 4.550 -0.171 0.000 0.337 108 Y C -0.355 175.609 175.900 0.107 0.000 1.014 108 Y CA -0.639 57.565 58.100 0.173 0.000 1.111 108 Y CB 1.740 40.322 38.460 0.204 0.000 1.194 108 Y HN 0.484 nan 8.280 nan 0.000 0.462 109 L N 3.630 124.999 121.223 0.244 0.000 2.341 109 L HA 0.323 4.559 4.340 -0.174 0.000 0.278 109 L C -0.472 176.503 176.870 0.174 0.000 1.005 109 L CA -0.715 54.228 54.840 0.172 0.000 0.818 109 L CB 1.330 43.462 42.059 0.121 0.000 1.259 109 L HN 0.550 nan 8.230 nan 0.000 0.418 110 D N 3.557 124.041 120.400 0.141 0.000 2.295 110 D HA 0.270 4.806 4.640 -0.174 0.000 0.248 110 D C 0.423 176.782 176.300 0.099 0.000 1.154 110 D CA -0.136 53.934 54.000 0.118 0.000 0.857 110 D CB 0.914 41.769 40.800 0.091 0.000 1.117 110 D HN 0.529 nan 8.370 nan 0.000 0.468 111 I N 0.607 121.234 120.570 0.095 0.000 3.833 111 I HA 0.186 4.252 4.170 -0.174 0.000 0.328 111 I C 0.745 176.897 176.117 0.058 0.000 1.554 111 I CA -0.538 60.811 61.300 0.082 0.000 1.116 111 I CB 0.393 38.446 38.000 0.089 0.000 1.182 111 I HN -0.008 nan 8.210 nan 0.000 0.459 112 S N 0.997 116.726 115.700 0.047 0.000 2.447 112 S HA -0.070 4.296 4.470 -0.174 0.000 0.233 112 S C 0.907 175.518 174.600 0.017 0.000 1.006 112 S CA 1.168 59.381 58.200 0.022 0.000 0.957 112 S CB -0.259 62.952 63.200 0.019 0.000 0.773 112 S HN 0.550 nan 8.310 nan 0.000 0.507 113 D N 0.180 120.597 120.400 0.028 0.000 2.395 113 D HA 0.158 4.694 4.640 -0.174 0.000 0.213 113 D C 1.306 177.625 176.300 0.031 0.000 1.110 113 D CA 0.210 54.224 54.000 0.025 0.000 0.835 113 D CB 0.308 41.123 40.800 0.025 0.000 0.965 113 D HN 0.202 nan 8.370 nan 0.000 0.505 114 K N -0.005 120.420 120.400 0.041 0.000 2.329 114 K HA 0.159 4.374 4.320 -0.174 0.000 0.198 114 K C 0.994 177.621 176.600 0.046 0.000 1.085 114 K CA 0.367 56.685 56.287 0.051 0.000 0.961 114 K CB 0.901 33.447 32.500 0.076 0.000 0.971 114 K HN 0.102 nan 8.250 nan 0.000 0.502 115 V N -0.768 119.169 119.914 0.038 0.000 2.815 115 V HA 0.502 4.518 4.120 -0.174 0.000 0.314 115 V C 0.896 176.993 176.094 0.004 0.000 1.064 115 V CA -0.937 61.381 62.300 0.029 0.000 0.952 115 V CB 2.542 34.390 31.823 0.041 0.000 1.020 115 V HN -0.108 nan 8.190 nan 0.000 0.439 116 R N 1.502 122.001 120.500 -0.000 0.000 2.127 116 R HA 0.223 4.459 4.340 -0.174 0.000 0.217 116 R C 0.040 176.306 176.300 -0.056 0.000 1.074 116 R CA 1.347 57.435 56.100 -0.020 0.000 0.991 116 R CB -0.346 29.949 30.300 -0.007 0.000 0.895 116 R HN 1.100 nan 8.270 nan 0.000 0.450 117 D N -4.069 116.297 120.400 -0.056 0.000 2.779 117 D HA 0.009 4.545 4.640 -0.174 0.000 0.331 117 D C 0.213 176.483 176.300 -0.050 0.000 1.331 117 D CA -0.685 53.245 54.000 -0.116 0.000 0.866 117 D CB -0.256 40.512 40.800 -0.054 0.000 1.409 117 D HN -0.266 nan 8.370 nan 0.000 0.486 118 Y N -0.273 120.050 120.300 0.039 0.000 2.421 118 Y HA 0.082 4.529 4.550 -0.172 0.000 0.292 118 Y C 2.517 178.462 175.900 0.075 0.000 1.136 118 Y CA 1.165 59.297 58.100 0.054 0.000 1.255 118 Y CB -0.248 38.231 38.460 0.032 0.000 0.991 118 Y HN 0.415 nan 8.280 nan 0.000 0.552 119 R N 0.613 121.232 120.500 0.198 0.000 2.057 119 R HA -0.138 4.098 4.340 -0.174 0.000 0.229 119 R C 1.891 178.295 176.300 0.173 0.000 1.136 119 R CA 1.709 57.901 56.100 0.153 0.000 0.952 119 R CB -0.130 30.223 30.300 0.089 0.000 0.848 119 R HN 0.340 nan 8.270 nan 0.000 0.430 120 E N -0.010 120.263 120.200 0.122 0.000 2.150 120 E HA -0.162 4.084 4.350 -0.174 0.000 0.193 120 E C 1.886 178.553 176.600 0.113 0.000 0.985 120 E CA 0.910 57.370 56.400 0.100 0.000 0.814 120 E CB -0.029 29.709 29.700 0.063 0.000 0.752 120 E HN 0.456 nan 8.360 nan 0.000 0.466 121 A N 1.110 124.018 122.820 0.146 0.000 1.858 121 A HA -0.233 3.983 4.320 -0.174 0.000 0.216 121 A C 2.046 179.725 177.584 0.157 0.000 1.190 121 A CA 1.459 53.591 52.037 0.158 0.000 0.617 121 A CB -0.942 18.203 19.000 0.242 0.000 0.827 121 A HN 0.388 nan 8.150 nan 0.000 0.443 122 Y N 1.595 121.943 120.300 0.081 0.000 2.151 122 Y HA -0.277 4.168 4.550 -0.175 0.000 0.284 122 Y C 2.184 178.096 175.900 0.020 0.000 1.166 122 Y CA 2.294 60.421 58.100 0.045 0.000 1.163 122 Y CB -0.234 38.252 38.460 0.044 0.000 0.974 122 Y HN 0.352 nan 8.280 nan 0.000 0.511 123 N N 0.161 118.924 118.700 0.106 0.000 2.188 123 N HA -0.162 4.473 4.740 -0.174 0.000 0.184 123 N C 1.809 177.280 175.510 -0.066 0.000 1.018 123 N CA 1.273 54.328 53.050 0.008 0.000 0.858 123 N CB -0.640 37.894 38.487 0.079 0.000 0.989 123 N HN 0.382 nan 8.380 nan 0.000 0.426 124 L N 0.968 122.166 121.223 -0.041 0.000 2.046 124 L HA 0.009 4.245 4.340 -0.174 0.000 0.208 124 L C 2.130 178.880 176.870 -0.199 0.000 1.077 124 L CA 1.559 56.344 54.840 -0.091 0.000 0.747 124 L CB -1.022 41.014 42.059 -0.038 0.000 0.896 124 L HN 0.167 nan 8.230 nan 0.000 0.432 125 G N -0.942 107.749 108.800 -0.180 0.000 2.448 125 G HA2 -0.222 3.633 3.960 -0.174 0.000 0.219 125 G HA3 -0.222 3.633 3.960 -0.174 0.000 0.219 125 G C 1.587 176.326 174.900 -0.269 0.000 1.127 125 G CA 0.993 45.961 45.100 -0.221 0.000 0.766 125 G HN 0.406 nan 8.290 nan 0.000 0.552 126 L N -0.450 120.589 121.223 -0.308 0.000 2.131 126 L HA 0.079 4.315 4.340 -0.174 0.000 0.206 126 L C 2.687 179.457 176.870 -0.166 0.000 1.087 126 L CA 0.927 55.614 54.840 -0.255 0.000 0.767 126 L CB -0.270 41.633 42.059 -0.260 0.000 0.917 126 L HN 0.294 nan 8.230 nan 0.000 0.441 127 E N 0.892 120.997 120.200 -0.157 0.000 2.058 127 E HA -0.241 4.005 4.350 -0.174 0.000 0.194 127 E C 2.268 178.753 176.600 -0.192 0.000 0.997 127 E CA 1.400 57.730 56.400 -0.116 0.000 0.801 127 E CB -0.001 29.654 29.700 -0.075 0.000 0.746 127 E HN 0.401 nan 8.360 nan 0.000 0.450 128 I N 0.675 121.020 120.570 -0.374 0.000 2.226 128 I HA -0.295 3.771 4.170 -0.174 0.000 0.245 128 I C 2.394 178.401 176.117 -0.184 0.000 1.100 128 I CA 1.228 62.281 61.300 -0.412 0.000 1.374 128 I CB -0.214 37.511 38.000 -0.459 0.000 1.057 128 I HN 0.064 nan 8.210 nan 0.000 0.413 129 K N 0.608 120.913 120.400 -0.159 0.000 2.032 129 K HA -0.186 4.030 4.320 -0.174 0.000 0.209 129 K C 1.953 178.508 176.600 -0.075 0.000 1.048 129 K CA 1.616 57.840 56.287 -0.106 0.000 0.927 129 K CB -0.270 32.166 32.500 -0.107 0.000 0.712 129 K HN 0.272 nan 8.250 nan 0.000 0.441 130 N N 1.103 119.763 118.700 -0.067 0.000 2.104 130 N HA -0.177 4.459 4.740 -0.174 0.000 0.190 130 N C 1.673 177.175 175.510 -0.014 0.000 1.024 130 N CA 1.289 54.319 53.050 -0.034 0.000 0.853 130 N CB -0.145 38.328 38.487 -0.023 0.000 1.008 130 N HN 0.102 nan 8.380 nan 0.000 0.424 131 K N 0.870 121.273 120.400 0.006 0.000 2.057 131 K HA 0.093 4.309 4.320 -0.174 0.000 0.206 131 K C 1.974 178.581 176.600 0.012 0.000 1.050 131 K CA 0.719 57.034 56.287 0.047 0.000 0.935 131 K CB -0.143 32.450 32.500 0.154 0.000 0.715 131 K HN 0.106 nan 8.250 nan 0.000 0.439 132 I N 0.295 120.853 120.570 -0.020 0.000 2.315 132 I HA -0.233 3.833 4.170 -0.174 0.000 0.248 132 I C 2.025 178.104 176.117 -0.063 0.000 1.117 132 I CA 0.592 61.854 61.300 -0.063 0.000 1.404 132 I CB -0.131 37.798 38.000 -0.118 0.000 1.071 132 I HN 0.138 nan 8.210 nan 0.000 0.419 133 L N 0.625 121.819 121.223 -0.049 0.000 2.093 133 L HA -0.175 4.061 4.340 -0.174 0.000 0.208 133 L C 2.400 179.255 176.870 -0.025 0.000 1.085 133 L CA 1.825 56.642 54.840 -0.038 0.000 0.755 133 L CB -0.351 41.690 42.059 -0.030 0.000 0.904 133 L HN 0.169 nan 8.230 nan 0.000 0.435 134 E N -1.056 119.135 120.200 -0.016 0.000 2.072 134 E HA -0.164 4.082 4.350 -0.174 0.000 0.190 134 E C 1.941 178.535 176.600 -0.010 0.000 0.982 134 E CA 0.803 57.198 56.400 -0.008 0.000 0.803 134 E CB 0.078 29.778 29.700 0.001 0.000 0.755 134 E HN 0.273 nan 8.360 nan 0.000 0.453 135 K N 0.212 120.605 120.400 -0.013 0.000 2.186 135 K HA 0.012 4.228 4.320 -0.174 0.000 0.202 135 K C 1.335 177.923 176.600 -0.021 0.000 1.052 135 K CA 0.817 57.096 56.287 -0.013 0.000 0.965 135 K CB 0.441 32.936 32.500 -0.008 0.000 0.746 135 K HN 0.025 nan 8.250 nan 0.000 0.457 136 E N 0.035 120.213 120.200 -0.035 0.000 2.641 136 E HA 0.096 4.342 4.350 -0.174 0.000 0.224 136 E C -0.409 176.166 176.600 -0.041 0.000 0.951 136 E CA -0.040 56.336 56.400 -0.040 0.000 1.102 136 E CB 0.803 30.466 29.700 -0.061 0.000 1.091 136 E HN 0.131 nan 8.360 nan 0.000 0.507 137 K N 0.884 121.261 120.400 -0.038 0.000 3.088 137 K HA -0.175 4.041 4.320 -0.174 0.000 0.273 137 K C -0.035 176.537 176.600 -0.046 0.000 1.111 137 K CA 0.540 56.808 56.287 -0.033 0.000 0.803 137 K CB -0.998 31.491 32.500 -0.019 0.000 1.226 137 K HN 0.083 nan 8.250 nan 0.000 0.485 138 I N 1.614 122.140 120.570 -0.073 0.000 2.359 138 I HA 0.104 4.169 4.170 -0.174 0.000 0.294 138 I C 1.250 177.313 176.117 -0.091 0.000 0.987 138 I CA -0.161 61.082 61.300 -0.094 0.000 1.225 138 I CB 1.345 39.260 38.000 -0.140 0.000 1.366 138 I HN 0.124 nan 8.210 nan 0.000 0.466 139 T N 4.506 119.022 114.554 -0.064 0.000 2.875 139 T HA 0.742 4.988 4.350 -0.174 0.000 0.284 139 T C -0.169 174.525 174.700 -0.010 0.000 0.995 139 T CA -0.571 61.509 62.100 -0.032 0.000 1.060 139 T CB 1.638 70.510 68.868 0.007 0.000 0.967 139 T HN 0.479 nan 8.240 nan 0.000 0.476 140 V N -0.257 119.658 119.914 0.001 0.000 3.102 140 V HA 0.869 4.884 4.120 -0.174 0.000 0.312 140 V C -0.474 175.629 176.094 0.015 0.000 1.135 140 V CA -0.963 61.366 62.300 0.047 0.000 1.022 140 V CB 1.841 33.707 31.823 0.072 0.000 1.056 140 V HN 0.997 nan 8.190 nan 0.000 0.436 141 T N 1.913 116.472 114.554 0.008 0.000 2.770 141 T HA 0.640 4.886 4.350 -0.174 0.000 0.283 141 T C -0.378 174.303 174.700 -0.032 0.000 0.988 141 T CA -0.293 61.806 62.100 -0.001 0.000 0.957 141 T CB 1.267 70.154 68.868 0.032 0.000 0.930 141 T HN 0.720 nan 8.240 nan 0.000 0.443 142 V N 2.805 122.707 119.914 -0.020 0.000 2.481 142 V HA 0.764 4.780 4.120 -0.174 0.000 0.286 142 V C 0.724 176.865 176.094 0.078 0.000 1.042 142 V CA -0.552 61.744 62.300 -0.008 0.000 0.928 142 V CB 1.655 33.449 31.823 -0.048 0.000 0.986 142 V HN 1.032 nan 8.190 nan 0.000 0.462 143 G N 4.605 113.501 108.800 0.159 0.000 2.609 143 G HA2 0.739 4.595 3.960 -0.174 0.000 0.308 143 G HA3 0.739 4.595 3.960 -0.174 0.000 0.308 143 G C -1.158 173.851 174.900 0.181 0.000 1.369 143 G CA -0.451 44.759 45.100 0.183 0.000 0.958 143 G HN 0.588 nan 8.290 nan 0.000 0.499 144 I N 1.742 122.395 120.570 0.139 0.000 2.406 144 I HA 0.628 4.694 4.170 -0.174 0.000 0.290 144 I C 0.175 176.356 176.117 0.107 0.000 0.999 144 I CA -0.398 60.997 61.300 0.158 0.000 1.124 144 I CB 2.121 40.225 38.000 0.173 0.000 1.289 144 I HN 0.522 nan 8.210 nan 0.000 0.441 145 S N 3.544 119.363 115.700 0.198 0.000 2.757 145 S HA 0.284 4.650 4.470 -0.174 0.000 0.285 145 S C 0.401 175.202 174.600 0.336 0.000 1.196 145 S CA -0.732 57.581 58.200 0.188 0.000 0.856 145 S CB 1.366 64.664 63.200 0.163 0.000 1.212 145 S HN 0.742 nan 8.310 nan 0.000 0.516 146 K N 0.588 121.176 120.400 0.313 0.000 2.439 146 K HA 0.022 4.238 4.320 -0.174 0.000 0.197 146 K C 0.136 176.879 176.600 0.239 0.000 1.041 146 K CA 1.118 57.565 56.287 0.267 0.000 0.970 146 K CB -0.560 32.062 32.500 0.202 0.000 0.773 146 K HN 0.518 nan 8.250 nan 0.000 0.479 147 N N -1.137 117.735 118.700 0.287 0.000 2.927 147 N HA 0.117 4.753 4.740 -0.174 0.000 0.248 147 N C -0.376 175.292 175.510 0.265 0.000 1.443 147 N CA -1.026 52.197 53.050 0.288 0.000 0.870 147 N CB 1.043 39.752 38.487 0.370 0.000 1.444 147 N HN -0.250 nan 8.380 nan 0.000 0.519 148 K N -0.351 120.181 120.400 0.221 0.000 2.044 148 K HA -0.111 4.105 4.320 -0.174 0.000 0.210 148 K C 1.406 178.052 176.600 0.076 0.000 1.049 148 K CA 1.967 58.340 56.287 0.144 0.000 0.927 148 K CB -0.521 31.886 32.500 -0.156 0.000 0.713 148 K HN 0.352 nan 8.250 nan 0.000 0.443 149 V N 0.928 120.793 119.914 -0.081 0.000 2.255 149 V HA -0.249 3.767 4.120 -0.174 0.000 0.247 149 V C 2.112 177.990 176.094 -0.360 0.000 1.051 149 V CA 1.894 63.988 62.300 -0.342 0.000 1.018 149 V CB -0.566 30.838 31.823 -0.698 0.000 0.641 149 V HN 0.157 nan 8.190 nan 0.000 0.445 150 F N 0.459 120.372 119.950 -0.060 0.000 2.325 150 F HA 0.047 4.470 4.527 -0.172 0.000 0.299 150 F C 2.348 178.123 175.800 -0.041 0.000 1.090 150 F CA 0.917 58.886 58.000 -0.051 0.000 1.392 150 F CB -0.918 38.067 39.000 -0.025 0.000 1.053 150 F HN 0.067 nan 8.300 nan 0.000 0.521 151 A N 0.037 122.938 122.820 0.136 0.000 1.902 151 A HA -0.253 3.963 4.320 -0.174 0.000 0.217 151 A C 2.229 179.729 177.584 -0.141 0.000 1.181 151 A CA 2.005 54.094 52.037 0.087 0.000 0.623 151 A CB -0.681 18.439 19.000 0.200 0.000 0.818 151 A HN 0.332 nan 8.150 nan 0.000 0.443 152 K N -0.264 119.875 120.400 -0.434 0.000 2.025 152 K HA -0.019 4.197 4.320 -0.174 0.000 0.207 152 K C 1.774 178.197 176.600 -0.295 0.000 1.049 152 K CA 1.450 57.281 56.287 -0.760 0.000 0.933 152 K CB -0.344 31.736 32.500 -0.701 0.000 0.714 152 K HN 0.477 nan 8.250 nan 0.000 0.438 153 I N 0.879 121.336 120.570 -0.188 0.000 2.208 153 I HA -0.308 3.757 4.170 -0.174 0.000 0.245 153 I C 2.395 178.509 176.117 -0.005 0.000 1.097 153 I CA 1.328 62.577 61.300 -0.085 0.000 1.363 153 I CB -0.396 37.564 38.000 -0.066 0.000 1.051 153 I HN 0.304 nan 8.210 nan 0.000 0.413 154 A N 0.630 123.467 122.820 0.029 0.000 1.898 154 A HA -0.120 4.096 4.320 -0.174 0.000 0.216 154 A C 2.558 180.184 177.584 0.069 0.000 1.181 154 A CA 1.692 53.764 52.037 0.058 0.000 0.620 154 A CB -0.788 18.254 19.000 0.070 0.000 0.819 154 A HN 0.428 nan 8.150 nan 0.000 0.442 155 A N 0.187 123.067 122.820 0.100 0.000 1.902 155 A HA -0.203 4.013 4.320 -0.174 0.000 0.217 155 A C 1.727 179.377 177.584 0.109 0.000 1.181 155 A CA 1.896 54.028 52.037 0.159 0.000 0.623 155 A CB -0.596 18.627 19.000 0.371 0.000 0.818 155 A HN 0.468 nan 8.150 nan 0.000 0.443 156 D N -0.373 120.069 120.400 0.069 0.000 2.178 156 D HA -0.118 4.418 4.640 -0.174 0.000 0.201 156 D C 1.898 178.228 176.300 0.050 0.000 0.980 156 D CA 1.248 55.281 54.000 0.055 0.000 0.842 156 D CB -0.325 40.485 40.800 0.017 0.000 0.948 156 D HN 0.522 nan 8.370 nan 0.000 0.472 157 M N -0.125 119.500 119.600 0.042 0.000 2.394 157 M HA 0.019 4.395 4.480 -0.174 0.000 0.264 157 M C 1.782 178.105 176.300 0.038 0.000 1.073 157 M CA 0.759 56.081 55.300 0.036 0.000 1.111 157 M CB 0.267 32.885 32.600 0.030 0.000 1.401 157 M HN -0.057 nan 8.290 nan 0.000 0.448 158 A N -0.360 122.488 122.820 0.047 0.000 2.343 158 A HA 0.165 4.381 4.320 -0.174 0.000 0.223 158 A C 0.658 178.261 177.584 0.032 0.000 1.214 158 A CA -0.247 51.813 52.037 0.040 0.000 0.900 158 A CB 0.062 19.092 19.000 0.049 0.000 0.942 158 A HN 0.218 nan 8.150 nan 0.000 0.507 159 K N 1.200 121.630 120.400 0.051 0.000 2.580 159 K HA 0.115 4.331 4.320 -0.174 0.000 0.278 159 K C -2.015 174.569 176.600 -0.025 0.000 0.960 159 K CA -0.464 55.855 56.287 0.054 0.000 0.988 159 K CB -0.259 32.318 32.500 0.127 0.000 0.887 159 K HN 0.111 nan 8.250 nan 0.000 0.509 160 P HA -0.287 nan 4.420 nan 0.000 0.244 160 P C -0.537 176.708 177.300 -0.092 0.000 1.052 160 P CA 0.748 63.719 63.100 -0.215 0.000 0.761 160 P CB -0.125 31.235 31.700 -0.567 0.000 0.616 161 N N 0.300 118.982 118.700 -0.029 0.000 2.725 161 N HA -0.183 4.453 4.740 -0.174 0.000 0.251 161 N C 0.273 175.771 175.510 -0.019 0.000 1.031 161 N CA 1.668 54.707 53.050 -0.018 0.000 0.720 161 N CB -1.065 37.409 38.487 -0.022 0.000 0.930 161 N HN 0.728 nan 8.380 nan 0.000 0.543 162 G N -0.333 108.463 108.800 -0.007 0.000 3.108 162 G HA2 0.824 4.679 3.960 -0.174 0.000 0.268 162 G HA3 0.824 4.679 3.960 -0.174 0.000 0.268 162 G C -0.784 174.122 174.900 0.010 0.000 1.361 162 G CA -0.418 44.687 45.100 0.007 0.000 1.047 162 G HN 0.490 nan 8.290 nan 0.000 0.540 163 I N -0.835 119.760 120.570 0.041 0.000 2.743 163 I HA 0.660 4.726 4.170 -0.174 0.000 0.292 163 I C -1.674 174.529 176.117 0.144 0.000 1.343 163 I CA -0.834 60.500 61.300 0.056 0.000 1.038 163 I CB 2.144 40.117 38.000 -0.046 0.000 1.311 163 I HN 0.566 nan 8.210 nan 0.000 0.426 164 K N 6.243 126.724 120.400 0.136 0.000 2.543 164 K HA 0.647 4.863 4.320 -0.174 0.000 0.255 164 K C -2.162 174.489 176.600 0.086 0.000 0.934 164 K CA -0.607 55.748 56.287 0.114 0.000 0.810 164 K CB 2.345 34.885 32.500 0.065 0.000 1.315 164 K HN 0.394 nan 8.250 nan 0.000 0.433 165 V N 5.446 125.376 119.914 0.027 0.000 2.398 165 V HA 0.429 4.445 4.120 -0.174 0.000 0.286 165 V C -0.081 175.912 176.094 -0.169 0.000 1.026 165 V CA -0.685 61.557 62.300 -0.096 0.000 0.868 165 V CB 1.366 33.091 31.823 -0.164 0.000 0.982 165 V HN 0.674 nan 8.190 nan 0.000 0.443 166 I N 5.551 126.001 120.570 -0.199 0.000 2.310 166 I HA 0.259 4.325 4.170 -0.174 0.000 0.287 166 I C 0.150 176.043 176.117 -0.374 0.000 1.073 166 I CA -0.526 60.651 61.300 -0.205 0.000 1.216 166 I CB 0.851 38.798 38.000 -0.088 0.000 1.415 166 I HN 0.745 nan 8.210 nan 0.000 0.480 167 D N 3.444 123.601 120.400 -0.404 0.000 2.433 167 D HA 0.039 4.574 4.640 -0.174 0.000 0.255 167 D C 0.616 176.827 176.300 -0.149 0.000 1.226 167 D CA -0.349 53.399 54.000 -0.419 0.000 1.015 167 D CB 0.751 41.401 40.800 -0.249 0.000 1.091 167 D HN 0.244 nan 8.370 nan 0.000 0.527 168 D N -0.822 119.592 120.400 0.024 0.000 2.149 168 D HA -0.135 4.401 4.640 -0.174 0.000 0.198 168 D C 1.687 177.943 176.300 -0.073 0.000 0.990 168 D CA 1.070 55.063 54.000 -0.012 0.000 0.839 168 D CB 0.047 40.878 40.800 0.051 0.000 0.948 168 D HN 0.412 nan 8.370 nan 0.000 0.460 169 E N 0.340 120.506 120.200 -0.057 0.000 2.106 169 E HA -0.172 4.074 4.350 -0.174 0.000 0.192 169 E C 1.966 178.510 176.600 -0.092 0.000 0.984 169 E CA 0.620 56.983 56.400 -0.063 0.000 0.806 169 E CB -0.168 29.506 29.700 -0.043 0.000 0.750 169 E HN 0.469 nan 8.360 nan 0.000 0.458 170 E N 0.752 120.881 120.200 -0.118 0.000 2.152 170 E HA -0.095 4.151 4.350 -0.174 0.000 0.192 170 E C 2.054 178.545 176.600 -0.182 0.000 0.983 170 E CA 0.510 56.835 56.400 -0.125 0.000 0.818 170 E CB 0.208 29.835 29.700 -0.121 0.000 0.758 170 E HN -0.048 nan 8.360 nan 0.000 0.467 171 V N 1.617 121.358 119.914 -0.288 0.000 2.255 171 V HA -0.292 3.724 4.120 -0.174 0.000 0.247 171 V C 2.309 178.228 176.094 -0.292 0.000 1.051 171 V CA 1.922 63.916 62.300 -0.510 0.000 1.018 171 V CB -0.504 30.939 31.823 -0.633 0.000 0.641 171 V HN 0.254 nan 8.190 nan 0.000 0.445 172 K N 0.019 120.312 120.400 -0.178 0.000 2.044 172 K HA -0.239 3.976 4.320 -0.174 0.000 0.210 172 K C 2.271 178.829 176.600 -0.070 0.000 1.049 172 K CA 1.816 58.044 56.287 -0.098 0.000 0.927 172 K CB -0.483 31.977 32.500 -0.068 0.000 0.713 172 K HN 0.379 nan 8.250 nan 0.000 0.443 173 R N 0.980 121.438 120.500 -0.071 0.000 2.075 173 R HA -0.029 4.207 4.340 -0.174 0.000 0.232 173 R C 2.468 178.752 176.300 -0.028 0.000 1.126 173 R CA 0.861 56.934 56.100 -0.044 0.000 0.963 173 R CB -0.136 30.138 30.300 -0.044 0.000 0.858 173 R HN 0.114 nan 8.270 nan 0.000 0.435 174 L N 0.367 121.571 121.223 -0.032 0.000 2.109 174 L HA -0.125 4.111 4.340 -0.174 0.000 0.207 174 L C 2.361 179.268 176.870 0.061 0.000 1.086 174 L CA 0.923 55.780 54.840 0.029 0.000 0.760 174 L CB -0.251 41.858 42.059 0.085 0.000 0.910 174 L HN 0.263 nan 8.230 nan 0.000 0.437 175 I N -0.403 120.193 120.570 0.044 0.000 2.335 175 I HA -0.329 3.736 4.170 -0.174 0.000 0.251 175 I C 2.655 178.784 176.117 0.020 0.000 1.129 175 I CA 1.375 62.706 61.300 0.052 0.000 1.402 175 I CB -0.210 37.807 38.000 0.028 0.000 1.069 175 I HN 0.249 nan 8.210 nan 0.000 0.424 176 R N 0.019 120.522 120.500 0.004 0.000 2.112 176 R HA -0.007 4.229 4.340 -0.174 0.000 0.216 176 R C 1.777 178.078 176.300 0.001 0.000 1.080 176 R CA 0.888 56.988 56.100 -0.001 0.000 0.996 176 R CB 0.089 30.384 30.300 -0.008 0.000 0.902 176 R HN 0.395 nan 8.270 nan 0.000 0.449 177 E N 0.054 120.255 120.200 0.003 0.000 2.413 177 E HA 0.031 4.277 4.350 -0.174 0.000 0.203 177 E C -0.259 176.344 176.600 0.005 0.000 0.957 177 E CA -0.259 56.142 56.400 0.001 0.000 0.950 177 E CB 0.434 30.132 29.700 -0.002 0.000 0.957 177 E HN -0.031 nan 8.360 nan 0.000 0.497 178 L N 3.254 124.486 121.223 0.015 0.000 2.418 178 L HA 0.046 4.282 4.340 -0.174 0.000 0.274 178 L C -0.114 176.757 176.870 0.002 0.000 1.135 178 L CA -0.090 54.759 54.840 0.015 0.000 0.870 178 L CB 0.308 42.388 42.059 0.034 0.000 1.154 178 L HN -0.092 nan 8.230 nan 0.000 0.462 179 D N 3.705 124.103 120.400 -0.004 0.000 2.533 179 D HA -0.142 4.394 4.640 -0.174 0.000 0.236 179 D C 1.326 177.616 176.300 -0.016 0.000 1.137 179 D CA 0.524 54.519 54.000 -0.009 0.000 0.867 179 D CB 0.481 41.276 40.800 -0.009 0.000 1.170 179 D HN 0.662 nan 8.370 nan 0.000 0.474 180 I N 3.594 124.153 120.570 -0.018 0.000 2.264 180 I HA -0.279 3.787 4.170 -0.174 0.000 0.248 180 I C 2.077 178.179 176.117 -0.026 0.000 1.111 180 I CA 1.466 62.750 61.300 -0.026 0.000 1.382 180 I CB -0.116 37.870 38.000 -0.024 0.000 1.060 180 I HN 0.676 nan 8.210 nan 0.000 0.418 181 A N -0.058 122.750 122.820 -0.019 0.000 2.024 181 A HA -0.247 3.969 4.320 -0.174 0.000 0.220 181 A C 1.665 179.236 177.584 -0.022 0.000 1.164 181 A CA 2.050 54.077 52.037 -0.018 0.000 0.643 181 A CB -0.553 18.438 19.000 -0.015 0.000 0.806 181 A HN 0.481 nan 8.150 nan 0.000 0.451 182 D N -0.502 119.883 120.400 -0.026 0.000 2.349 182 D HA 0.130 4.666 4.640 -0.174 0.000 0.224 182 D C 0.118 176.386 176.300 -0.052 0.000 1.029 182 D CA 0.140 54.122 54.000 -0.031 0.000 0.879 182 D CB -0.020 40.766 40.800 -0.023 0.000 0.906 182 D HN 0.176 nan 8.370 nan 0.000 0.528 183 V N 2.743 122.622 119.914 -0.059 0.000 2.508 183 V HA 0.102 4.118 4.120 -0.174 0.000 0.281 183 V C -1.968 174.100 176.094 -0.043 0.000 1.041 183 V CA -1.464 60.782 62.300 -0.089 0.000 1.016 183 V CB 0.847 32.611 31.823 -0.098 0.000 0.984 183 V HN -0.100 nan 8.190 nan 0.000 0.478 184 P HA 0.120 nan 4.420 nan 0.000 0.260 184 P C 0.964 178.284 177.300 0.033 0.000 1.172 184 P CA 1.634 64.715 63.100 -0.032 0.000 0.760 184 P CB 0.339 31.998 31.700 -0.069 0.000 0.773 185 G N 2.890 111.678 108.800 -0.019 0.000 2.194 185 G HA2 -0.185 3.670 3.960 -0.174 0.000 0.236 185 G HA3 -0.185 3.670 3.960 -0.174 0.000 0.236 185 G C 0.021 174.918 174.900 -0.005 0.000 0.987 185 G CA -0.515 44.555 45.100 -0.051 0.000 0.635 185 G HN 0.479 nan 8.290 nan 0.000 0.520 186 I N 2.692 123.273 120.570 0.019 0.000 2.307 186 I HA 0.535 4.601 4.170 -0.174 0.000 0.287 186 I C 1.255 177.367 176.117 -0.008 0.000 1.054 186 I CA -0.369 60.937 61.300 0.010 0.000 1.218 186 I CB 0.076 38.085 38.000 0.015 0.000 1.398 186 I HN 0.156 nan 8.210 nan 0.000 0.475 187 G N 4.928 113.720 108.800 -0.013 0.000 2.531 187 G HA2 0.212 4.068 3.960 -0.174 0.000 0.281 187 G HA3 0.212 4.068 3.960 -0.174 0.000 0.281 187 G C 0.772 175.663 174.900 -0.014 0.000 1.382 187 G CA -0.468 44.623 45.100 -0.016 0.000 1.045 187 G HN 0.596 nan 8.290 nan 0.000 0.533 188 N N -0.825 117.866 118.700 -0.015 0.000 2.043 188 N HA -0.160 4.476 4.740 -0.174 0.000 0.193 188 N C 2.217 177.718 175.510 -0.014 0.000 1.037 188 N CA 0.922 53.964 53.050 -0.013 0.000 0.851 188 N CB -0.125 38.354 38.487 -0.013 0.000 1.027 188 N HN 0.240 nan 8.380 nan 0.000 0.422 189 I N 1.530 122.092 120.570 -0.015 0.000 2.127 189 I HA -0.226 3.840 4.170 -0.174 0.000 0.241 189 I C 2.238 178.346 176.117 -0.015 0.000 1.075 189 I CA 1.651 62.942 61.300 -0.015 0.000 1.334 189 I CB -1.553 36.437 38.000 -0.016 0.000 1.040 189 I HN 0.187 nan 8.210 nan 0.000 0.405 190 T N 1.228 115.773 114.554 -0.015 0.000 2.867 190 T HA -0.055 4.191 4.350 -0.174 0.000 0.268 190 T C 2.040 176.732 174.700 -0.013 0.000 1.057 190 T CA 1.244 63.335 62.100 -0.014 0.000 1.136 190 T CB -0.299 68.564 68.868 -0.009 0.000 0.874 190 T HN 0.449 nan 8.240 nan 0.000 0.466 191 A N 1.935 124.748 122.820 -0.012 0.000 1.902 191 A HA -0.146 4.069 4.320 -0.174 0.000 0.217 191 A C 2.347 179.923 177.584 -0.014 0.000 1.181 191 A CA 1.279 53.309 52.037 -0.013 0.000 0.623 191 A CB -0.391 18.601 19.000 -0.012 0.000 0.818 191 A HN 0.306 nan 8.150 nan 0.000 0.443 192 E N 0.312 120.504 120.200 -0.013 0.000 2.058 192 E HA -0.192 4.053 4.350 -0.174 0.000 0.194 192 E C 1.976 178.567 176.600 -0.015 0.000 0.997 192 E CA 1.501 57.893 56.400 -0.013 0.000 0.801 192 E CB -0.397 29.295 29.700 -0.013 0.000 0.746 192 E HN 0.677 nan 8.360 nan 0.000 0.450 193 K N 0.498 120.888 120.400 -0.016 0.000 2.063 193 K HA -0.083 4.133 4.320 -0.174 0.000 0.208 193 K C 2.352 178.940 176.600 -0.020 0.000 1.048 193 K CA 0.955 57.231 56.287 -0.019 0.000 0.928 193 K CB -0.224 32.263 32.500 -0.022 0.000 0.713 193 K HN 0.084 nan 8.250 nan 0.000 0.442 194 L N 0.852 122.063 121.223 -0.020 0.000 2.201 194 L HA -0.164 4.072 4.340 -0.174 0.000 0.212 194 L C 2.338 179.198 176.870 -0.018 0.000 1.105 194 L CA 1.116 55.944 54.840 -0.021 0.000 0.775 194 L CB -0.287 41.760 42.059 -0.020 0.000 0.913 194 L HN 0.160 nan 8.230 nan 0.000 0.440 195 K N 0.360 120.751 120.400 -0.015 0.000 2.057 195 K HA -0.150 4.066 4.320 -0.174 0.000 0.206 195 K C 2.104 178.697 176.600 -0.013 0.000 1.050 195 K CA 1.114 57.393 56.287 -0.013 0.000 0.935 195 K CB 0.041 32.534 32.500 -0.012 0.000 0.715 195 K HN 0.207 nan 8.250 nan 0.000 0.439 196 K N 0.648 121.040 120.400 -0.014 0.000 2.211 196 K HA -0.098 4.118 4.320 -0.174 0.000 0.204 196 K C 1.645 178.236 176.600 -0.014 0.000 1.047 196 K CA 0.959 57.238 56.287 -0.013 0.000 0.935 196 K CB 0.005 32.496 32.500 -0.014 0.000 0.728 196 K HN 0.160 nan 8.250 nan 0.000 0.452 197 L N -0.329 120.885 121.223 -0.016 0.000 2.592 197 L HA 0.144 4.380 4.340 -0.174 0.000 0.227 197 L C 0.871 177.732 176.870 -0.014 0.000 1.127 197 L CA 0.134 54.964 54.840 -0.017 0.000 0.884 197 L CB -0.113 41.932 42.059 -0.022 0.000 1.065 197 L HN 0.324 nan 8.230 nan 0.000 0.457 198 G N 1.771 110.563 108.800 -0.013 0.000 2.246 198 G HA2 -0.293 3.563 3.960 -0.174 0.000 0.273 198 G HA3 -0.293 3.563 3.960 -0.174 0.000 0.273 198 G C -0.051 174.842 174.900 -0.012 0.000 1.055 198 G CA -0.022 45.071 45.100 -0.011 0.000 0.851 198 G HN 0.347 nan 8.290 nan 0.000 0.500 199 I N 0.665 121.227 120.570 -0.014 0.000 2.330 199 I HA 0.298 4.364 4.170 -0.174 0.000 0.286 199 I C 0.731 176.840 176.117 -0.015 0.000 1.025 199 I CA -0.837 60.454 61.300 -0.015 0.000 1.197 199 I CB 1.037 39.026 38.000 -0.019 0.000 1.358 199 I HN 0.073 nan 8.210 nan 0.000 0.467 200 N N 5.118 123.810 118.700 -0.012 0.000 2.332 200 N HA 0.173 4.809 4.740 -0.174 0.000 0.190 200 N C -0.022 175.481 175.510 -0.012 0.000 1.117 200 N CA 0.241 53.284 53.050 -0.012 0.000 0.883 200 N CB 0.803 39.284 38.487 -0.009 0.000 1.089 200 N HN 0.438 nan 8.380 nan 0.000 0.480 201 K N 0.439 120.832 120.400 -0.012 0.000 2.477 201 K HA 0.343 4.559 4.320 -0.174 0.000 0.255 201 K C 0.965 177.557 176.600 -0.013 0.000 0.952 201 K CA -0.607 55.673 56.287 -0.010 0.000 0.826 201 K CB 2.164 34.661 32.500 -0.005 0.000 1.331 201 K HN -0.189 nan 8.250 nan 0.000 0.437 202 L N 0.990 122.204 121.223 -0.014 0.000 2.051 202 L HA -0.228 4.008 4.340 -0.174 0.000 0.214 202 L C 2.282 179.146 176.870 -0.010 0.000 1.076 202 L CA 1.304 56.132 54.840 -0.020 0.000 0.758 202 L CB -0.276 41.775 42.059 -0.013 0.000 0.890 202 L HN 0.443 nan 8.230 nan 0.000 0.433 203 V N -0.061 119.852 119.914 -0.002 0.000 2.594 203 V HA -0.286 3.730 4.120 -0.174 0.000 0.253 203 V C 1.806 177.900 176.094 -0.000 0.000 1.069 203 V CA 1.999 64.300 62.300 0.001 0.000 1.082 203 V CB -0.417 31.407 31.823 0.001 0.000 0.680 203 V HN 0.487 nan 8.190 nan 0.000 0.469 204 D N 0.025 120.422 120.400 -0.004 0.000 2.309 204 D HA -0.122 4.414 4.640 -0.174 0.000 0.212 204 D C 2.154 178.452 176.300 -0.005 0.000 0.968 204 D CA 1.703 55.700 54.000 -0.005 0.000 0.882 204 D CB -0.183 40.612 40.800 -0.009 0.000 0.918 204 D HN 0.725 nan 8.370 nan 0.000 0.503 205 T N -1.922 112.629 114.554 -0.006 0.000 3.067 205 T HA 0.048 4.294 4.350 -0.174 0.000 0.261 205 T C 2.032 176.741 174.700 0.015 0.000 1.110 205 T CA 0.115 62.212 62.100 -0.004 0.000 1.113 205 T CB -0.237 68.624 68.868 -0.013 0.000 0.917 205 T HN 0.127 nan 8.240 nan 0.000 0.499 206 L N 0.944 122.178 121.223 0.018 0.000 2.492 206 L HA 0.244 4.480 4.340 -0.174 0.000 0.223 206 L C 1.393 178.279 176.870 0.027 0.000 1.132 206 L CA 0.261 55.118 54.840 0.029 0.000 0.850 206 L CB -0.074 41.999 42.059 0.024 0.000 0.966 206 L HN 0.192 nan 8.230 nan 0.000 0.454 207 S N 0.365 116.076 115.700 0.018 0.000 2.526 207 S HA 0.421 4.786 4.470 -0.174 0.000 0.245 207 S C -0.023 174.585 174.600 0.014 0.000 1.103 207 S CA -0.203 58.006 58.200 0.015 0.000 1.095 207 S CB 0.204 63.409 63.200 0.009 0.000 0.826 207 S HN 0.208 nan 8.310 nan 0.000 0.468 208 I N 0.923 121.505 120.570 0.020 0.000 2.752 208 I HA 0.346 4.412 4.170 -0.174 0.000 0.295 208 I C -1.348 174.789 176.117 0.034 0.000 1.219 208 I CA -0.889 60.420 61.300 0.015 0.000 1.030 208 I CB 2.058 40.056 38.000 -0.005 0.000 1.259 208 I HN -0.024 nan 8.210 nan 0.000 0.423 209 E N 5.186 125.407 120.200 0.035 0.000 2.415 209 E HA -0.034 4.211 4.350 -0.174 0.000 0.263 209 E C 0.144 176.794 176.600 0.083 0.000 0.995 209 E CA 0.363 56.803 56.400 0.068 0.000 0.915 209 E CB 0.670 30.401 29.700 0.052 0.000 0.951 209 E HN 0.523 nan 8.360 nan 0.000 0.449 210 F N 3.759 123.713 119.950 0.007 0.000 2.095 210 F HA -0.278 4.145 4.527 -0.173 0.000 0.298 210 F C 1.499 177.305 175.800 0.009 0.000 1.104 210 F CA 1.897 59.903 58.000 0.010 0.000 1.232 210 F CB 0.189 39.195 39.000 0.011 0.000 0.987 210 F HN 0.502 nan 8.300 nan 0.000 0.475 211 D N 0.229 120.744 120.400 0.193 0.000 2.144 211 D HA -0.194 4.342 4.640 -0.174 0.000 0.199 211 D C 2.183 178.470 176.300 -0.021 0.000 0.984 211 D CA 1.178 55.240 54.000 0.103 0.000 0.834 211 D CB -0.393 40.479 40.800 0.120 0.000 0.955 211 D HN 0.338 nan 8.370 nan 0.000 0.465 212 K N 0.029 120.415 120.400 -0.024 0.000 2.148 212 K HA -0.103 4.113 4.320 -0.174 0.000 0.204 212 K C 1.992 178.539 176.600 -0.089 0.000 1.050 212 K CA 0.334 56.597 56.287 -0.041 0.000 0.942 212 K CB -0.015 32.472 32.500 -0.021 0.000 0.724 212 K HN 0.011 nan 8.250 nan 0.000 0.446 213 L N 1.852 122.984 121.223 -0.152 0.000 2.131 213 L HA -0.115 4.121 4.340 -0.174 0.000 0.206 213 L C 2.198 178.920 176.870 -0.246 0.000 1.087 213 L CA 1.742 56.465 54.840 -0.194 0.000 0.767 213 L CB -0.460 41.460 42.059 -0.232 0.000 0.917 213 L HN 0.067 nan 8.230 nan 0.000 0.441 214 K N -0.995 119.182 120.400 -0.371 0.000 2.148 214 K HA -0.062 4.154 4.320 -0.174 0.000 0.204 214 K C 1.929 178.447 176.600 -0.135 0.000 1.050 214 K CA 1.328 57.429 56.287 -0.310 0.000 0.942 214 K CB -0.738 31.531 32.500 -0.386 0.000 0.724 214 K HN 0.338 nan 8.250 nan 0.000 0.446 215 G N 1.246 109.987 108.800 -0.099 0.000 2.422 215 G HA2 -0.253 3.602 3.960 -0.174 0.000 0.218 215 G HA3 -0.253 3.602 3.960 -0.174 0.000 0.218 215 G C 1.346 176.216 174.900 -0.050 0.000 1.146 215 G CA 0.996 46.064 45.100 -0.052 0.000 0.769 215 G HN 0.277 nan 8.290 nan 0.000 0.547 216 M N 0.526 120.089 119.600 -0.063 0.000 2.191 216 M HA 0.241 4.617 4.480 -0.174 0.000 0.262 216 M C 2.304 178.576 176.300 -0.047 0.000 1.083 216 M CA 1.099 56.370 55.300 -0.049 0.000 1.154 216 M CB -0.127 32.443 32.600 -0.049 0.000 1.344 216 M HN 0.406 nan 8.290 nan 0.000 0.431 217 I N -3.744 116.790 120.570 -0.060 0.000 4.070 217 I HA 0.555 4.621 4.170 -0.174 0.000 0.328 217 I C 0.705 176.796 176.117 -0.043 0.000 1.298 217 I CA 0.133 61.405 61.300 -0.047 0.000 1.173 217 I CB -0.189 37.786 38.000 -0.043 0.000 1.051 217 I HN 0.285 nan 8.210 nan 0.000 0.409 218 G N 1.972 110.738 108.800 -0.057 0.000 2.587 218 G HA2 -0.182 3.673 3.960 -0.174 0.000 0.686 218 G HA3 -0.182 3.673 3.960 -0.174 0.000 0.686 218 G C -0.044 174.829 174.900 -0.046 0.000 1.236 218 G CA 0.064 45.141 45.100 -0.039 0.000 0.820 218 G HN 0.353 nan 8.290 nan 0.000 0.645 219 E N 0.206 120.405 120.200 -0.001 0.000 2.017 219 E HA -0.032 4.214 4.350 -0.174 0.000 0.193 219 E C 2.876 179.531 176.600 0.091 0.000 0.997 219 E CA 2.187 58.625 56.400 0.062 0.000 0.804 219 E CB -0.214 29.559 29.700 0.120 0.000 0.757 219 E HN 1.105 nan 8.360 nan 0.000 0.448 220 A N 0.895 123.756 122.820 0.069 0.000 1.908 220 A HA -0.232 3.984 4.320 -0.174 0.000 0.218 220 A C 2.108 179.751 177.584 0.097 0.000 1.181 220 A CA 1.933 54.015 52.037 0.076 0.000 0.627 220 A CB -0.474 18.543 19.000 0.028 0.000 0.818 220 A HN 0.160 nan 8.150 nan 0.000 0.445 221 K N -0.566 119.869 120.400 0.059 0.000 2.097 221 K HA 0.004 4.220 4.320 -0.174 0.000 0.205 221 K C 2.165 178.838 176.600 0.122 0.000 1.050 221 K CA 1.069 57.413 56.287 0.095 0.000 0.938 221 K CB -0.271 32.251 32.500 0.035 0.000 0.718 221 K HN 0.441 nan 8.250 nan 0.000 0.442 222 A N 1.393 124.231 122.820 0.029 0.000 1.855 222 A HA -0.174 4.042 4.320 -0.174 0.000 0.215 222 A C 1.777 179.426 177.584 0.108 0.000 1.191 222 A CA 1.518 53.528 52.037 -0.044 0.000 0.613 222 A CB -0.339 18.460 19.000 -0.335 0.000 0.829 222 A HN 0.179 nan 8.150 nan 0.000 0.442 223 K N -1.483 119.054 120.400 0.229 0.000 2.113 223 K HA -0.215 4.001 4.320 -0.174 0.000 0.208 223 K C 1.954 178.707 176.600 0.255 0.000 1.047 223 K CA 1.797 58.262 56.287 0.296 0.000 0.928 223 K CB -0.474 32.187 32.500 0.268 0.000 0.716 223 K HN 0.633 nan 8.250 nan 0.000 0.446 224 Y N 2.052 122.418 120.300 0.110 0.000 2.114 224 Y HA -0.201 4.244 4.550 -0.175 0.000 0.284 224 Y C 1.963 177.904 175.900 0.068 0.000 1.143 224 Y CA 1.376 59.540 58.100 0.107 0.000 1.135 224 Y CB -0.496 37.996 38.460 0.054 0.000 0.980 224 Y HN -0.100 nan 8.280 nan 0.000 0.499 225 L N -0.390 120.793 121.223 -0.066 0.000 2.017 225 L HA -0.232 4.004 4.340 -0.174 0.000 0.208 225 L C 2.554 179.370 176.870 -0.090 0.000 1.073 225 L CA 1.538 56.264 54.840 -0.190 0.000 0.745 225 L CB -0.628 41.387 42.059 -0.073 0.000 0.894 225 L HN 0.261 nan 8.230 nan 0.000 0.432 226 I N -0.913 119.666 120.570 0.015 0.000 2.208 226 I HA -0.324 3.742 4.170 -0.174 0.000 0.245 226 I C 2.849 179.000 176.117 0.057 0.000 1.097 226 I CA 1.358 62.692 61.300 0.058 0.000 1.363 226 I CB -0.239 37.846 38.000 0.142 0.000 1.051 226 I HN 0.242 nan 8.210 nan 0.000 0.413 227 S N 0.919 116.666 115.700 0.078 0.000 2.356 227 S HA -0.142 4.224 4.470 -0.174 0.000 0.223 227 S C 2.067 176.730 174.600 0.106 0.000 1.032 227 S CA 1.255 59.523 58.200 0.114 0.000 1.005 227 S CB -0.278 63.038 63.200 0.193 0.000 0.867 227 S HN 0.292 nan 8.310 nan 0.000 0.449 228 L N 1.084 122.308 121.223 0.000 0.000 1.989 228 L HA -0.139 4.097 4.340 -0.174 0.000 0.211 228 L C 2.907 179.804 176.870 0.045 0.000 1.071 228 L CA 1.508 56.327 54.840 -0.034 0.000 0.749 228 L CB -0.664 41.203 42.059 -0.319 0.000 0.890 228 L HN 0.426 nan 8.230 nan 0.000 0.431 229 A N -0.381 122.440 122.820 0.002 0.000 2.019 229 A HA -0.172 4.044 4.320 -0.174 0.000 0.219 229 A C 2.260 179.865 177.584 0.036 0.000 1.164 229 A CA 1.275 53.325 52.037 0.021 0.000 0.644 229 A CB -0.447 18.555 19.000 0.003 0.000 0.805 229 A HN 0.355 nan 8.150 nan 0.000 0.449 230 R N -1.115 119.412 120.500 0.046 0.000 2.313 230 R HA -0.003 4.233 4.340 -0.174 0.000 0.199 230 R C -0.055 176.275 176.300 0.049 0.000 0.958 230 R CA 0.554 56.680 56.100 0.044 0.000 1.047 230 R CB -0.033 30.296 30.300 0.048 0.000 0.955 230 R HN 0.414 nan 8.270 nan 0.000 0.481 231 D N 0.647 121.089 120.400 0.070 0.000 2.800 231 D HA -0.176 4.360 4.640 -0.174 0.000 0.232 231 D C 0.059 176.414 176.300 0.091 0.000 1.137 231 D CA 1.041 55.086 54.000 0.076 0.000 0.718 231 D CB -0.894 39.919 40.800 0.022 0.000 1.084 231 D HN 0.457 nan 8.370 nan 0.000 0.432 232 E N -1.314 118.955 120.200 0.114 0.000 2.485 232 E HA 0.020 4.266 4.350 -0.174 0.000 0.213 232 E C 0.408 177.083 176.600 0.124 0.000 0.923 232 E CA -0.468 55.988 56.400 0.094 0.000 1.054 232 E CB 0.500 30.239 29.700 0.064 0.000 1.077 232 E HN 0.460 nan 8.360 nan 0.000 0.509 233 Y N 1.847 122.180 120.300 0.056 0.000 2.805 233 Y HA -0.078 4.369 4.550 -0.172 0.000 0.331 233 Y C 0.328 176.268 175.900 0.068 0.000 1.241 233 Y CA 0.658 58.794 58.100 0.059 0.000 1.546 233 Y CB 0.267 38.755 38.460 0.047 0.000 1.248 233 Y HN -0.120 nan 8.280 nan 0.000 0.559 234 N N 3.446 121.916 118.700 -0.383 0.000 2.453 234 N HA 0.032 4.668 4.740 -0.174 0.000 0.267 234 N C -1.518 173.819 175.510 -0.287 0.000 1.482 234 N CA -0.175 52.765 53.050 -0.183 0.000 0.841 234 N CB 0.150 38.598 38.487 -0.065 0.000 1.408 234 N HN 0.574 nan 8.380 nan 0.000 0.490 235 E N 1.455 121.302 120.200 -0.588 0.000 2.465 235 E HA 0.092 4.338 4.350 -0.174 0.000 0.260 235 E C -2.088 174.430 176.600 -0.137 0.000 0.980 235 E CA -0.729 55.464 56.400 -0.344 0.000 0.927 235 E CB 0.499 29.998 29.700 -0.335 0.000 0.934 235 E HN 0.381 nan 8.360 nan 0.000 0.459 236 P HA 0.301 nan 4.420 nan 0.000 0.283 236 P C -0.283 176.994 177.300 -0.039 0.000 1.278 236 P CA -0.794 62.280 63.100 -0.042 0.000 0.834 236 P CB 0.654 32.335 31.700 -0.031 0.000 1.150 237 I N 1.308 121.874 120.570 -0.007 0.000 2.517 237 I HA 0.174 4.240 4.170 -0.174 0.000 0.285 237 I C 1.193 177.317 176.117 0.012 0.000 1.106 237 I CA 0.426 61.731 61.300 0.007 0.000 1.402 237 I CB -0.627 37.411 38.000 0.063 0.000 1.399 237 I HN 0.364 nan 8.210 nan 0.000 0.535 238 R N 2.684 123.188 120.500 0.007 0.000 2.673 238 R HA 0.602 4.838 4.340 -0.174 0.000 0.281 238 R C -0.820 175.497 176.300 0.029 0.000 0.991 238 R CA -0.802 55.306 56.100 0.014 0.000 0.896 238 R CB 0.654 30.954 30.300 0.001 0.000 1.201 238 R HN 0.365 nan 8.270 nan 0.000 0.457 239 T N 3.172 117.746 114.554 0.034 0.000 2.905 239 T HA -0.012 4.234 4.350 -0.174 0.000 0.299 239 T C 0.267 174.990 174.700 0.038 0.000 1.024 239 T CA 0.213 62.337 62.100 0.040 0.000 1.151 239 T CB 0.014 68.902 68.868 0.034 0.000 0.987 239 T HN 0.582 nan 8.240 nan 0.000 0.535 240 R N 1.878 122.406 120.500 0.047 0.000 2.340 240 R HA 0.492 4.728 4.340 -0.174 0.000 0.300 240 R C -1.211 175.119 176.300 0.049 0.000 1.069 240 R CA -0.686 55.443 56.100 0.048 0.000 0.984 240 R CB 0.529 30.864 30.300 0.059 0.000 1.003 240 R HN 0.324 nan 8.270 nan 0.000 0.459 241 V N 4.161 124.108 119.914 0.054 0.000 2.370 241 V HA 0.284 4.300 4.120 -0.174 0.000 0.283 241 V C 0.233 176.385 176.094 0.097 0.000 1.023 241 V CA -0.997 61.343 62.300 0.066 0.000 0.857 241 V CB 1.075 32.939 31.823 0.069 0.000 0.985 241 V HN 0.717 nan 8.190 nan 0.000 0.443 242 R N 3.411 123.973 120.500 0.105 0.000 2.480 242 R HA 0.091 4.327 4.340 -0.174 0.000 0.303 242 R C 0.833 177.316 176.300 0.304 0.000 0.985 242 R CA 0.467 56.661 56.100 0.157 0.000 1.051 242 R CB 0.245 30.612 30.300 0.112 0.000 0.935 242 R HN 0.579 nan 8.270 nan 0.000 0.410 243 K N 0.635 121.179 120.400 0.239 0.000 2.242 243 K HA 0.153 4.369 4.320 -0.174 0.000 0.200 243 K C -0.340 176.297 176.600 0.062 0.000 1.050 243 K CA 0.846 57.226 56.287 0.155 0.000 0.981 243 K CB 0.502 33.030 32.500 0.045 0.000 0.795 243 K HN 0.730 nan 8.250 nan 0.000 0.477 244 S N -0.740 115.078 115.700 0.197 0.000 2.541 244 S HA 0.628 4.994 4.470 -0.174 0.000 0.271 244 S C -0.788 174.003 174.600 0.318 0.000 1.133 244 S CA -1.042 57.255 58.200 0.162 0.000 0.876 244 S CB 1.568 64.785 63.200 0.030 0.000 1.105 244 S HN -0.006 nan 8.310 nan 0.000 0.470 245 I N 1.096 121.902 120.570 0.394 0.000 2.619 245 I HA 0.792 4.858 4.170 -0.174 0.000 0.292 245 I C 0.339 176.629 176.117 0.289 0.000 1.100 245 I CA -0.547 60.939 61.300 0.310 0.000 1.043 245 I CB 2.271 40.447 38.000 0.293 0.000 1.239 245 I HN 1.081 nan 8.210 nan 0.000 0.420 246 G N 3.648 112.571 108.800 0.206 0.000 2.561 246 G HA2 0.737 4.592 3.960 -0.174 0.000 0.310 246 G HA3 0.737 4.592 3.960 -0.174 0.000 0.310 246 G C -2.061 172.927 174.900 0.145 0.000 1.292 246 G CA -0.607 44.599 45.100 0.175 0.000 0.811 246 G HN 0.517 nan 8.290 nan 0.000 0.482 247 R N -1.028 119.542 120.500 0.117 0.000 2.561 247 R HA 0.738 4.974 4.340 -0.174 0.000 0.266 247 R C -2.054 174.296 176.300 0.084 0.000 1.091 247 R CA -0.609 55.559 56.100 0.114 0.000 0.927 247 R CB 1.440 31.829 30.300 0.149 0.000 1.240 247 R HN 0.893 nan 8.270 nan 0.000 0.449 248 I N 4.461 125.077 120.570 0.076 0.000 2.722 248 I HA 0.751 4.816 4.170 -0.174 0.000 0.295 248 I C -1.345 174.810 176.117 0.064 0.000 1.161 248 I CA -0.942 60.393 61.300 0.058 0.000 1.032 248 I CB 2.160 40.182 38.000 0.037 0.000 1.244 248 I HN 0.591 nan 8.210 nan 0.000 0.421 249 V N 2.012 121.961 119.914 0.059 0.000 3.007 249 V HA 0.664 4.680 4.120 -0.174 0.000 0.311 249 V C -0.496 175.602 176.094 0.006 0.000 1.120 249 V CA -0.379 61.963 62.300 0.069 0.000 0.980 249 V CB 1.670 33.581 31.823 0.147 0.000 1.033 249 V HN 0.721 nan 8.190 nan 0.000 0.429 250 T N 5.110 119.665 114.554 0.002 0.000 2.806 250 T HA 0.569 4.815 4.350 -0.174 0.000 0.290 250 T C 0.001 174.611 174.700 -0.150 0.000 0.966 250 T CA -0.253 61.812 62.100 -0.059 0.000 1.060 250 T CB 0.934 69.793 68.868 -0.016 0.000 0.927 250 T HN 0.725 nan 8.240 nan 0.000 0.485 251 M N 2.702 122.105 119.600 -0.327 0.000 2.249 251 M HA 0.279 4.655 4.480 -0.174 0.000 0.351 251 M C 1.505 177.686 176.300 -0.199 0.000 1.180 251 M CA -0.696 54.224 55.300 -0.633 0.000 1.127 251 M CB 0.972 33.088 32.600 -0.806 0.000 1.546 251 M HN 0.487 nan 8.290 nan 0.000 0.461 252 K N 1.722 122.106 120.400 -0.026 0.000 2.144 252 K HA -0.167 4.048 4.320 -0.174 0.000 0.209 252 K C 0.021 176.653 176.600 0.053 0.000 1.047 252 K CA 1.649 57.992 56.287 0.093 0.000 0.927 252 K CB 0.099 32.710 32.500 0.184 0.000 0.716 252 K HN 0.711 nan 8.250 nan 0.000 0.454 253 R N -1.421 119.078 120.500 -0.000 0.000 2.663 253 R HA 0.316 4.552 4.340 -0.174 0.000 0.267 253 R C -1.286 174.989 176.300 -0.042 0.000 1.038 253 R CA -1.016 55.083 56.100 -0.002 0.000 0.886 253 R CB 0.447 30.762 30.300 0.024 0.000 1.249 253 R HN -0.232 nan 8.270 nan 0.000 0.463 254 N N 0.691 119.372 118.700 -0.031 0.000 2.441 254 N HA 0.153 4.789 4.740 -0.174 0.000 0.251 254 N C -0.693 174.799 175.510 -0.030 0.000 1.242 254 N CA 0.293 53.319 53.050 -0.041 0.000 0.898 254 N CB 1.369 39.841 38.487 -0.026 0.000 1.100 254 N HN 0.594 nan 8.380 nan 0.000 0.443 255 S N -0.110 115.569 115.700 -0.035 0.000 2.565 255 S HA 0.440 4.806 4.470 -0.174 0.000 0.269 255 S C -0.447 174.143 174.600 -0.018 0.000 1.153 255 S CA -0.788 57.401 58.200 -0.018 0.000 0.835 255 S CB 1.094 64.289 63.200 -0.009 0.000 1.122 255 S HN 0.580 nan 8.310 nan 0.000 0.462 256 R N 1.303 121.798 120.500 -0.008 0.000 2.596 256 R HA 0.293 4.529 4.340 -0.174 0.000 0.369 256 R C -0.109 176.190 176.300 -0.001 0.000 1.042 256 R CA -0.355 55.741 56.100 -0.007 0.000 1.120 256 R CB 0.229 30.526 30.300 -0.005 0.000 1.353 256 R HN 0.425 nan 8.270 nan 0.000 0.564 257 N N 1.908 120.609 118.700 0.002 0.000 2.462 257 N HA 0.024 4.660 4.740 -0.174 0.000 0.242 257 N C 0.837 176.350 175.510 0.005 0.000 1.010 257 N CA -0.064 52.990 53.050 0.007 0.000 0.939 257 N CB 1.377 39.872 38.487 0.013 0.000 1.127 257 N HN 0.068 nan 8.380 nan 0.000 0.509 258 L N 4.403 125.626 121.223 0.000 0.000 2.013 258 L HA -0.175 4.061 4.340 -0.174 0.000 0.212 258 L C 1.931 178.786 176.870 -0.024 0.000 1.073 258 L CA 1.856 56.690 54.840 -0.011 0.000 0.753 258 L CB -0.142 41.916 42.059 -0.002 0.000 0.890 258 L HN 0.559 nan 8.230 nan 0.000 0.432 259 E N -0.629 119.565 120.200 -0.008 0.000 2.204 259 E HA -0.267 3.979 4.350 -0.174 0.000 0.194 259 E C 2.052 178.649 176.600 -0.005 0.000 0.989 259 E CA 1.264 57.657 56.400 -0.011 0.000 0.824 259 E CB -0.237 29.467 29.700 0.006 0.000 0.756 259 E HN 0.699 nan 8.360 nan 0.000 0.477 260 E N 0.432 120.645 120.200 0.021 0.000 2.158 260 E HA -0.063 4.182 4.350 -0.174 0.000 0.191 260 E C 2.040 178.720 176.600 0.134 0.000 0.982 260 E CA 0.431 56.871 56.400 0.066 0.000 0.823 260 E CB 0.110 29.849 29.700 0.066 0.000 0.766 260 E HN 0.203 nan 8.360 nan 0.000 0.468 261 I N 0.275 120.890 120.570 0.075 0.000 2.400 261 I HA -0.148 3.918 4.170 -0.174 0.000 0.248 261 I C 2.304 178.440 176.117 0.033 0.000 1.109 261 I CA 0.467 61.829 61.300 0.103 0.000 1.425 261 I CB -0.171 37.834 38.000 0.009 0.000 1.094 261 I HN -0.026 nan 8.210 nan 0.000 0.425 262 K N 1.052 121.363 120.400 -0.149 0.000 2.049 262 K HA -0.233 3.983 4.320 -0.174 0.000 0.219 262 K C -0.444 175.831 176.600 -0.541 0.000 1.056 262 K CA 2.387 58.380 56.287 -0.490 0.000 0.946 262 K CB -1.398 30.781 32.500 -0.535 0.000 0.723 262 K HN 0.206 nan 8.250 nan 0.000 0.453 263 P HA -0.203 nan 4.420 nan 0.000 0.216 263 P C 0.841 178.044 177.300 -0.162 0.000 1.154 263 P CA 1.540 64.520 63.100 -0.199 0.000 0.865 263 P CB -0.066 31.473 31.700 -0.269 0.000 0.789 264 Y N -1.436 118.827 120.300 -0.061 0.000 2.163 264 Y HA -0.115 4.331 4.550 -0.174 0.000 0.288 264 Y C 2.309 178.205 175.900 -0.007 0.000 1.136 264 Y CA 0.684 58.775 58.100 -0.016 0.000 1.147 264 Y CB -1.333 37.115 38.460 -0.020 0.000 0.987 264 Y HN -0.128 nan 8.280 nan 0.000 0.509 265 L N -0.876 120.401 121.223 0.090 0.000 2.046 265 L HA -0.198 4.038 4.340 -0.174 0.000 0.208 265 L C 1.832 178.801 176.870 0.164 0.000 1.077 265 L CA 1.763 56.636 54.840 0.055 0.000 0.747 265 L CB -1.008 41.019 42.059 -0.054 0.000 0.896 265 L HN 0.081 nan 8.230 nan 0.000 0.432 266 F N -0.161 119.802 119.950 0.021 0.000 2.293 266 F HA -0.036 4.386 4.527 -0.174 0.000 0.300 266 F C 2.732 178.548 175.800 0.026 0.000 1.086 266 F CA 0.865 58.854 58.000 -0.017 0.000 1.375 266 F CB -1.007 38.080 39.000 0.144 0.000 1.045 266 F HN 0.175 nan 8.300 nan 0.000 0.516 267 R N 0.365 121.003 120.500 0.230 0.000 2.075 267 R HA -0.092 4.144 4.340 -0.174 0.000 0.232 267 R C 2.317 178.711 176.300 0.156 0.000 1.126 267 R CA 1.205 57.402 56.100 0.160 0.000 0.963 267 R CB -0.370 29.994 30.300 0.108 0.000 0.858 267 R HN 0.209 nan 8.270 nan 0.000 0.435 268 A N 0.987 123.901 122.820 0.156 0.000 1.933 268 A HA -0.137 4.079 4.320 -0.174 0.000 0.218 268 A C 2.120 179.817 177.584 0.189 0.000 1.175 268 A CA 1.190 53.319 52.037 0.153 0.000 0.628 268 A CB -0.408 18.667 19.000 0.125 0.000 0.814 268 A HN 0.302 nan 8.150 nan 0.000 0.444 269 I N -0.612 120.055 120.570 0.161 0.000 2.163 269 I HA -0.200 3.866 4.170 -0.174 0.000 0.240 269 I C 2.555 178.813 176.117 0.236 0.000 1.081 269 I CA 1.211 62.623 61.300 0.186 0.000 1.353 269 I CB -0.367 37.538 38.000 -0.160 0.000 1.054 269 I HN 0.275 nan 8.210 nan 0.000 0.407 270 E N 1.011 121.314 120.200 0.172 0.000 2.038 270 E HA -0.253 3.993 4.350 -0.174 0.000 0.195 270 E C 2.061 178.812 176.600 0.252 0.000 1.000 270 E CA 1.527 58.055 56.400 0.214 0.000 0.803 270 E CB -0.336 29.473 29.700 0.181 0.000 0.750 270 E HN 0.560 nan 8.360 nan 0.000 0.448 271 E N 0.424 120.751 120.200 0.211 0.000 2.153 271 E HA -0.090 4.156 4.350 -0.174 0.000 0.194 271 E C 2.206 178.968 176.600 0.271 0.000 0.988 271 E CA 0.808 57.334 56.400 0.210 0.000 0.811 271 E CB 0.008 29.796 29.700 0.146 0.000 0.746 271 E HN 0.033 nan 8.360 nan 0.000 0.466 272 S N 0.231 116.114 115.700 0.305 0.000 2.345 272 S HA -0.147 4.219 4.470 -0.174 0.000 0.220 272 S C 1.717 176.456 174.600 0.233 0.000 1.031 272 S CA 0.910 59.316 58.200 0.343 0.000 0.996 272 S CB -0.339 63.208 63.200 0.578 0.000 0.882 272 S HN 0.323 nan 8.310 nan 0.000 0.445 273 Y N 0.021 120.384 120.300 0.106 0.000 2.256 273 Y HA -0.209 4.237 4.550 -0.173 0.000 0.288 273 Y C 2.258 178.173 175.900 0.026 0.000 1.155 273 Y CA 1.631 59.712 58.100 -0.032 0.000 1.203 273 Y CB -0.323 38.117 38.460 -0.032 0.000 0.980 273 Y HN 0.333 nan 8.280 nan 0.000 0.530 274 Y N 0.937 121.316 120.300 0.132 0.000 2.145 274 Y HA -0.264 4.181 4.550 -0.175 0.000 0.286 274 Y C 2.130 178.039 175.900 0.016 0.000 1.145 274 Y CA 1.834 59.974 58.100 0.067 0.000 1.148 274 Y CB -0.285 38.218 38.460 0.072 0.000 0.981 274 Y HN -0.069 nan 8.280 nan 0.000 0.507 275 K N 0.003 120.472 120.400 0.115 0.000 2.209 275 K HA -0.163 4.053 4.320 -0.174 0.000 0.204 275 K C 2.025 178.553 176.600 -0.121 0.000 1.048 275 K CA 1.339 57.632 56.287 0.010 0.000 0.940 275 K CB -0.256 32.309 32.500 0.109 0.000 0.729 275 K HN 0.372 nan 8.250 nan 0.000 0.451 276 L N 0.911 122.025 121.223 -0.181 0.000 1.976 276 L HA -0.193 4.043 4.340 -0.174 0.000 0.209 276 L C 0.232 176.908 176.870 -0.324 0.000 1.071 276 L CA 1.227 55.874 54.840 -0.321 0.000 0.746 276 L CB -0.675 41.086 42.059 -0.496 0.000 0.890 276 L HN 0.420 nan 8.230 nan 0.000 0.432 277 D N -0.303 119.924 120.400 -0.289 0.000 3.620 277 D HA -0.238 4.298 4.640 -0.174 0.000 0.237 277 D C 0.519 176.686 176.300 -0.222 0.000 1.111 277 D CA 0.739 54.580 54.000 -0.265 0.000 1.070 277 D CB -0.234 40.385 40.800 -0.302 0.000 0.891 277 D HN 0.367 nan 8.370 nan 0.000 0.412 278 K N -0.284 120.007 120.400 -0.182 0.000 3.154 278 K HA -0.218 3.998 4.320 -0.174 0.000 0.381 278 K C 0.633 177.135 176.600 -0.164 0.000 0.570 278 K CA 1.511 57.711 56.287 -0.144 0.000 1.679 278 K CB -1.492 30.932 32.500 -0.127 0.000 1.050 278 K HN 0.691 nan 8.250 nan 0.000 0.446 279 R N 1.610 121.956 120.500 -0.255 0.000 2.623 279 R HA 0.180 4.416 4.340 -0.174 0.000 0.271 279 R C 0.469 176.649 176.300 -0.199 0.000 1.043 279 R CA 0.160 56.081 56.100 -0.298 0.000 1.083 279 R CB 0.261 30.160 30.300 -0.669 0.000 0.974 279 R HN 0.091 nan 8.270 nan 0.000 0.436 280 I N 5.138 125.683 120.570 -0.042 0.000 2.355 280 I HA 0.303 4.369 4.170 -0.174 0.000 0.288 280 I C -2.165 174.063 176.117 0.185 0.000 0.999 280 I CA -2.991 58.325 61.300 0.026 0.000 1.163 280 I CB 1.158 39.183 38.000 0.042 0.000 1.316 280 I HN 0.371 nan 8.210 nan 0.000 0.454 281 P HA 0.389 nan 4.420 nan 0.000 0.284 281 P C -0.257 177.143 177.300 0.168 0.000 1.258 281 P CA -0.554 62.697 63.100 0.252 0.000 0.824 281 P CB 1.862 33.738 31.700 0.293 0.000 1.038 282 K N 0.321 120.804 120.400 0.138 0.000 2.355 282 K HA 0.416 4.632 4.320 -0.174 0.000 0.198 282 K C 0.462 177.192 176.600 0.216 0.000 1.039 282 K CA 0.001 56.383 56.287 0.157 0.000 1.075 282 K CB 0.826 33.394 32.500 0.114 0.000 0.870 282 K HN 0.488 nan 8.250 nan 0.000 0.540 283 A N 1.632 124.560 122.820 0.181 0.000 2.393 283 A HA 0.650 4.865 4.320 -0.174 0.000 0.306 283 A C -1.359 176.337 177.584 0.187 0.000 1.050 283 A CA -0.665 51.467 52.037 0.158 0.000 0.724 283 A CB 1.135 20.203 19.000 0.114 0.000 1.248 283 A HN 0.216 nan 8.150 nan 0.000 0.424 284 I N 1.956 122.565 120.570 0.065 0.000 2.608 284 I HA 0.577 4.643 4.170 -0.174 0.000 0.295 284 I C -1.266 174.659 176.117 -0.319 0.000 1.049 284 I CA -0.486 60.788 61.300 -0.044 0.000 1.063 284 I CB 1.590 39.647 38.000 0.096 0.000 1.248 284 I HN 0.756 nan 8.210 nan 0.000 0.424 285 H N 5.803 124.791 119.070 -0.137 0.000 2.771 285 H HA 0.404 4.856 4.556 -0.173 0.000 0.361 285 H C -1.214 174.047 175.328 -0.113 0.000 1.108 285 H CA -0.639 55.354 56.048 -0.091 0.000 1.201 285 H CB 2.460 32.174 29.762 -0.080 0.000 1.681 285 H HN 0.250 nan 8.280 nan 0.000 0.534 286 V N 3.676 123.608 119.914 0.029 0.000 2.439 286 V HA 0.209 4.224 4.120 -0.174 0.000 0.282 286 V C 0.188 176.296 176.094 0.023 0.000 1.039 286 V CA -0.652 61.652 62.300 0.007 0.000 0.913 286 V CB 1.589 33.417 31.823 0.008 0.000 0.983 286 V HN 0.408 nan 8.190 nan 0.000 0.460 287 V N 3.999 123.918 119.914 0.007 0.000 2.495 287 V HA 0.847 4.863 4.120 -0.174 0.000 0.298 287 V C 0.207 176.300 176.094 -0.002 0.000 1.031 287 V CA -0.444 61.858 62.300 0.003 0.000 0.871 287 V CB 1.652 33.472 31.823 -0.005 0.000 0.988 287 V HN 1.003 nan 8.190 nan 0.000 0.432 288 A N 4.335 127.152 122.820 -0.005 0.000 2.371 288 A HA 0.849 5.065 4.320 -0.174 0.000 0.311 288 A C -0.972 176.604 177.584 -0.014 0.000 1.068 288 A CA -0.566 51.464 52.037 -0.012 0.000 0.744 288 A CB 1.823 20.816 19.000 -0.012 0.000 1.239 288 A HN 0.624 nan 8.150 nan 0.000 0.435 289 V N 3.223 123.126 119.914 -0.019 0.000 2.350 289 V HA 0.429 4.444 4.120 -0.174 0.000 0.276 289 V C 0.895 176.977 176.094 -0.020 0.000 1.028 289 V CA 0.008 62.297 62.300 -0.017 0.000 0.860 289 V CB 1.159 32.973 31.823 -0.015 0.000 0.990 289 V HN 1.111 nan 8.190 nan 0.000 0.453 290 T N 0.918 115.462 114.554 -0.016 0.000 2.732 290 T HA 0.181 4.427 4.350 -0.174 0.000 0.287 290 T C 1.170 175.861 174.700 -0.015 0.000 0.993 290 T CA -0.026 62.064 62.100 -0.016 0.000 0.966 290 T CB 0.943 69.803 68.868 -0.012 0.000 1.047 290 T HN 0.714 nan 8.240 nan 0.000 0.527 291 E N 0.525 120.717 120.200 -0.014 0.000 2.160 291 E HA -0.215 4.031 4.350 -0.174 0.000 0.195 291 E C 0.891 177.487 176.600 -0.007 0.000 0.991 291 E CA 1.549 57.942 56.400 -0.012 0.000 0.810 291 E CB -0.209 29.484 29.700 -0.012 0.000 0.742 291 E HN 0.809 nan 8.360 nan 0.000 0.466 292 D N -0.268 120.128 120.400 -0.007 0.000 2.395 292 D HA -0.009 4.527 4.640 -0.174 0.000 0.226 292 D C 0.794 177.092 176.300 -0.004 0.000 1.146 292 D CA -0.149 53.848 54.000 -0.005 0.000 0.830 292 D CB -0.128 40.669 40.800 -0.006 0.000 0.958 292 D HN 0.346 nan 8.370 nan 0.000 0.501 293 L N -1.088 120.132 121.223 -0.004 0.000 4.496 293 L HA -0.215 4.021 4.340 -0.174 0.000 0.419 293 L C -0.221 176.646 176.870 -0.006 0.000 1.139 293 L CA 0.457 55.295 54.840 -0.004 0.000 0.975 293 L CB -1.155 40.904 42.059 0.000 0.000 2.099 293 L HN 0.179 nan 8.230 nan 0.000 0.818 294 D N 0.823 121.219 120.400 -0.007 0.000 2.302 294 D HA 0.425 4.960 4.640 -0.174 0.000 0.248 294 D C 0.147 176.441 176.300 -0.010 0.000 1.094 294 D CA -0.064 53.931 54.000 -0.009 0.000 0.897 294 D CB 0.831 41.626 40.800 -0.009 0.000 1.200 294 D HN 0.151 nan 8.370 nan 0.000 0.429 295 I N 3.398 123.961 120.570 -0.011 0.000 2.304 295 I HA 0.196 4.262 4.170 -0.174 0.000 0.291 295 I C 0.148 176.259 176.117 -0.011 0.000 1.018 295 I CA -0.729 60.564 61.300 -0.012 0.000 1.260 295 I CB 1.503 39.494 38.000 -0.014 0.000 1.390 295 I HN 0.025 nan 8.210 nan 0.000 0.475 296 V N 6.157 126.066 119.914 -0.009 0.000 2.815 296 V HA 0.791 4.807 4.120 -0.174 0.000 0.314 296 V C -0.420 175.675 176.094 0.000 0.000 1.064 296 V CA -0.080 62.217 62.300 -0.005 0.000 0.952 296 V CB 2.380 34.200 31.823 -0.004 0.000 1.020 296 V HN 0.880 nan 8.190 nan 0.000 0.439 297 S N 5.936 121.641 115.700 0.009 0.000 2.535 297 S HA 0.751 5.117 4.470 -0.174 0.000 0.272 297 S C -1.565 173.064 174.600 0.048 0.000 1.149 297 S CA -1.022 57.194 58.200 0.027 0.000 0.888 297 S CB 2.147 65.361 63.200 0.023 0.000 1.110 297 S HN 0.723 nan 8.310 nan 0.000 0.463 298 R N 1.190 121.725 120.500 0.058 0.000 2.575 298 R HA 0.820 5.056 4.340 -0.174 0.000 0.293 298 R C 0.123 176.442 176.300 0.033 0.000 0.983 298 R CA -0.326 55.801 56.100 0.045 0.000 0.887 298 R CB 1.592 31.900 30.300 0.013 0.000 1.184 298 R HN 1.048 nan 8.270 nan 0.000 0.445 299 G N 0.666 109.450 108.800 -0.025 0.000 2.949 299 G HA2 0.744 4.600 3.960 -0.174 0.000 0.285 299 G HA3 0.744 4.600 3.960 -0.174 0.000 0.285 299 G C -1.374 173.333 174.900 -0.322 0.000 1.395 299 G CA -0.561 44.325 45.100 -0.357 0.000 0.901 299 G HN 0.371 nan 8.290 nan 0.000 0.519 300 R N -0.858 119.388 120.500 -0.424 0.000 2.594 300 R HA 0.548 4.784 4.340 -0.174 0.000 0.265 300 R C -1.610 174.521 176.300 -0.281 0.000 1.070 300 R CA -0.462 55.444 56.100 -0.324 0.000 0.909 300 R CB 1.915 32.008 30.300 -0.345 0.000 1.243 300 R HN 0.563 nan 8.270 nan 0.000 0.455 301 T N 3.874 118.268 114.554 -0.268 0.000 2.797 301 T HA 0.516 4.762 4.350 -0.174 0.000 0.279 301 T C -0.929 173.619 174.700 -0.254 0.000 0.991 301 T CA -0.208 61.819 62.100 -0.123 0.000 0.979 301 T CB 0.449 69.281 68.868 -0.059 0.000 0.943 301 T HN 0.239 nan 8.240 nan 0.000 0.444 302 F N 3.511 123.392 119.950 -0.116 0.000 2.440 302 F HA 0.403 4.825 4.527 -0.174 0.000 0.328 302 F C -1.150 174.525 175.800 -0.209 0.000 1.070 302 F CA -2.352 55.512 58.000 -0.227 0.000 1.011 302 F CB 1.052 39.825 39.000 -0.378 0.000 1.226 302 F HN 0.353 nan 8.300 nan 0.000 0.491 303 P HA -0.055 nan 4.420 nan 0.000 0.237 303 P C -0.407 176.931 177.300 0.063 0.000 1.178 303 P CA 1.217 64.316 63.100 -0.002 0.000 0.766 303 P CB -0.128 31.586 31.700 0.023 0.000 0.876 304 H N -2.759 116.408 119.070 0.163 0.000 2.906 304 H HA 0.614 5.065 4.556 -0.174 0.000 0.337 304 H C -0.084 175.297 175.328 0.088 0.000 1.257 304 H CA -1.196 54.913 56.048 0.102 0.000 1.192 304 H CB 0.723 30.531 29.762 0.076 0.000 1.912 304 H HN -0.163 nan 8.280 nan 0.000 0.573 305 G N 0.374 109.348 108.800 0.290 0.000 2.544 305 G HA2 0.357 4.213 3.960 -0.174 0.000 0.242 305 G HA3 0.357 4.213 3.960 -0.174 0.000 0.242 305 G C -0.216 174.783 174.900 0.166 0.000 1.247 305 G CA -0.621 44.588 45.100 0.182 0.000 0.840 305 G HN 0.511 nan 8.290 nan 0.000 0.578 306 I N 1.360 121.969 120.570 0.065 0.000 2.331 306 I HA 0.211 4.277 4.170 -0.174 0.000 0.292 306 I C 0.784 176.956 176.117 0.091 0.000 0.998 306 I CA -0.444 60.847 61.300 -0.015 0.000 1.267 306 I CB 1.615 39.619 38.000 0.006 0.000 1.386 306 I HN 0.539 nan 8.210 nan 0.000 0.476 307 S N 4.690 120.412 115.700 0.036 0.000 2.616 307 S HA 0.294 4.660 4.470 -0.174 0.000 0.277 307 S C 0.932 175.516 174.600 -0.026 0.000 1.234 307 S CA -0.794 57.433 58.200 0.044 0.000 1.028 307 S CB 1.964 65.149 63.200 -0.024 0.000 0.988 307 S HN 0.709 nan 8.310 nan 0.000 0.522 308 K N 0.997 121.249 120.400 -0.247 0.000 2.052 308 K HA -0.246 3.970 4.320 -0.174 0.000 0.215 308 K C 1.688 178.197 176.600 -0.151 0.000 1.053 308 K CA 2.325 58.242 56.287 -0.616 0.000 0.934 308 K CB -0.360 31.804 32.500 -0.559 0.000 0.717 308 K HN 0.743 nan 8.250 nan 0.000 0.450 309 E N -0.570 119.566 120.200 -0.108 0.000 2.118 309 E HA -0.138 4.108 4.350 -0.174 0.000 0.195 309 E C 1.942 178.552 176.600 0.016 0.000 0.992 309 E CA 1.812 58.174 56.400 -0.063 0.000 0.804 309 E CB -0.285 29.358 29.700 -0.095 0.000 0.741 309 E HN 0.340 nan 8.360 nan 0.000 0.458 310 T N 0.185 114.738 114.554 -0.002 0.000 2.904 310 T HA -0.048 4.198 4.350 -0.174 0.000 0.267 310 T C 1.906 176.653 174.700 0.079 0.000 1.059 310 T CA 1.035 63.141 62.100 0.011 0.000 1.137 310 T CB -0.255 68.551 68.868 -0.103 0.000 0.879 310 T HN 0.282 nan 8.240 nan 0.000 0.467 311 A N 0.362 123.246 122.820 0.108 0.000 1.933 311 A HA -0.080 4.136 4.320 -0.174 0.000 0.218 311 A C 2.002 179.665 177.584 0.132 0.000 1.175 311 A CA 1.307 53.472 52.037 0.213 0.000 0.628 311 A CB -0.946 18.253 19.000 0.331 0.000 0.814 311 A HN 0.556 nan 8.150 nan 0.000 0.444 312 Y N 0.556 120.850 120.300 -0.011 0.000 2.133 312 Y HA -0.184 4.263 4.550 -0.173 0.000 0.287 312 Y C 3.118 179.050 175.900 0.054 0.000 1.134 312 Y CA 1.868 59.929 58.100 -0.064 0.000 1.133 312 Y CB -0.266 38.021 38.460 -0.288 0.000 0.987 312 Y HN 0.302 nan 8.280 nan 0.000 0.502 313 S N -0.355 115.467 115.700 0.204 0.000 2.348 313 S HA -0.232 4.134 4.470 -0.174 0.000 0.221 313 S C 1.888 176.595 174.600 0.178 0.000 1.033 313 S CA 1.644 59.947 58.200 0.171 0.000 1.010 313 S CB -0.334 62.941 63.200 0.126 0.000 0.891 313 S HN 0.374 nan 8.310 nan 0.000 0.442 314 E N 1.703 122.015 120.200 0.187 0.000 2.107 314 E HA -0.094 4.152 4.350 -0.174 0.000 0.191 314 E C 2.213 178.907 176.600 0.158 0.000 0.982 314 E CA 1.337 57.856 56.400 0.200 0.000 0.809 314 E CB -0.309 29.573 29.700 0.303 0.000 0.756 314 E HN 0.542 nan 8.360 nan 0.000 0.459 315 S N -0.681 115.113 115.700 0.158 0.000 2.370 315 S HA -0.162 4.204 4.470 -0.174 0.000 0.226 315 S C 2.134 176.812 174.600 0.129 0.000 1.033 315 S CA 1.293 59.566 58.200 0.123 0.000 1.011 315 S CB -0.760 62.512 63.200 0.120 0.000 0.852 315 S HN 0.127 nan 8.310 nan 0.000 0.457 316 V N 2.493 122.519 119.914 0.187 0.000 2.343 316 V HA -0.165 3.851 4.120 -0.174 0.000 0.247 316 V C 2.764 178.922 176.094 0.107 0.000 1.051 316 V CA 1.988 64.387 62.300 0.164 0.000 1.036 316 V CB -0.679 31.286 31.823 0.236 0.000 0.654 316 V HN 0.516 nan 8.190 nan 0.000 0.451 317 K N -0.226 120.239 120.400 0.108 0.000 2.026 317 K HA -0.134 4.082 4.320 -0.174 0.000 0.208 317 K C 2.123 178.755 176.600 0.053 0.000 1.048 317 K CA 1.418 57.751 56.287 0.077 0.000 0.929 317 K CB -0.370 32.178 32.500 0.081 0.000 0.713 317 K HN 0.370 nan 8.250 nan 0.000 0.439 318 L N 0.761 122.016 121.223 0.053 0.000 2.046 318 L HA -0.196 4.040 4.340 -0.174 0.000 0.208 318 L C 2.485 179.370 176.870 0.025 0.000 1.077 318 L CA 0.526 55.383 54.840 0.029 0.000 0.747 318 L CB -0.445 41.626 42.059 0.021 0.000 0.896 318 L HN 0.171 nan 8.230 nan 0.000 0.432 319 L N -0.669 120.574 121.223 0.033 0.000 2.093 319 L HA -0.180 4.056 4.340 -0.174 0.000 0.208 319 L C 2.567 179.448 176.870 0.018 0.000 1.085 319 L CA 1.674 56.526 54.840 0.020 0.000 0.755 319 L CB -0.778 41.290 42.059 0.016 0.000 0.904 319 L HN 0.200 nan 8.230 nan 0.000 0.435 320 Q N 0.212 120.028 119.800 0.027 0.000 2.135 320 Q HA -0.285 3.951 4.340 -0.174 0.000 0.204 320 Q C 2.324 178.334 176.000 0.016 0.000 0.981 320 Q CA 1.996 57.813 55.803 0.023 0.000 0.856 320 Q CB -0.184 28.573 28.738 0.032 0.000 0.902 320 Q HN 0.628 nan 8.270 nan 0.000 0.425 321 K N 0.141 120.550 120.400 0.016 0.000 2.097 321 K HA -0.077 4.139 4.320 -0.174 0.000 0.205 321 K C 2.140 178.744 176.600 0.007 0.000 1.050 321 K CA 0.773 57.066 56.287 0.010 0.000 0.938 321 K CB -0.095 32.409 32.500 0.007 0.000 0.718 321 K HN 0.121 nan 8.250 nan 0.000 0.442 322 I N 0.877 121.451 120.570 0.007 0.000 2.179 322 I HA -0.290 3.776 4.170 -0.174 0.000 0.242 322 I C 1.956 178.074 176.117 0.002 0.000 1.088 322 I CA 0.706 62.008 61.300 0.004 0.000 1.357 322 I CB -0.212 37.790 38.000 0.003 0.000 1.051 322 I HN 0.178 nan 8.210 nan 0.000 0.409 323 L N 0.574 121.799 121.223 0.002 0.000 2.046 323 L HA -0.203 4.033 4.340 -0.174 0.000 0.208 323 L C 2.425 179.296 176.870 0.002 0.000 1.077 323 L CA 1.762 56.603 54.840 0.001 0.000 0.747 323 L CB -1.114 40.946 42.059 0.002 0.000 0.896 323 L HN 0.261 nan 8.230 nan 0.000 0.432 324 E N -0.524 119.679 120.200 0.004 0.000 2.051 324 E HA -0.212 4.034 4.350 -0.174 0.000 0.192 324 E C 1.679 178.280 176.600 0.002 0.000 0.991 324 E CA 1.426 57.828 56.400 0.004 0.000 0.799 324 E CB -0.046 29.657 29.700 0.006 0.000 0.748 324 E HN 0.557 nan 8.360 nan 0.000 0.449 325 E N 0.002 120.203 120.200 0.001 0.000 2.479 325 E HA 0.021 4.267 4.350 -0.174 0.000 0.193 325 E C -0.210 176.389 176.600 -0.001 0.000 1.049 325 E CA -0.039 56.361 56.400 0.000 0.000 0.870 325 E CB 0.506 30.206 29.700 0.000 0.000 0.944 325 E HN 0.042 nan 8.360 nan 0.000 0.492 326 D N 0.406 120.805 120.400 -0.001 0.000 2.934 326 D HA 0.028 4.564 4.640 -0.174 0.000 0.230 326 D C -0.081 176.217 176.300 -0.003 0.000 1.204 326 D CA -0.236 53.763 54.000 -0.003 0.000 0.873 326 D CB 1.634 42.431 40.800 -0.004 0.000 1.645 326 D HN -0.047 nan 8.370 nan 0.000 0.502 327 E N 1.761 121.958 120.200 -0.004 0.000 2.452 327 E HA 0.177 4.423 4.350 -0.174 0.000 0.197 327 E C 0.252 176.849 176.600 -0.006 0.000 1.022 327 E CA 0.054 56.451 56.400 -0.004 0.000 0.890 327 E CB 0.257 29.955 29.700 -0.003 0.000 0.918 327 E HN 0.173 nan 8.360 nan 0.000 0.496 328 R N 1.483 121.979 120.500 -0.007 0.000 2.615 328 R HA 0.278 4.513 4.340 -0.174 0.000 0.270 328 R C -0.049 176.245 176.300 -0.011 0.000 1.081 328 R CA -0.480 55.615 56.100 -0.009 0.000 1.154 328 R CB 0.638 30.933 30.300 -0.009 0.000 1.063 328 R HN 0.002 nan 8.270 nan 0.000 0.519 329 K N 1.530 121.923 120.400 -0.012 0.000 2.355 329 K HA 0.137 4.353 4.320 -0.174 0.000 0.270 329 K C 0.181 176.768 176.600 -0.022 0.000 1.003 329 K CA 0.097 56.374 56.287 -0.016 0.000 0.957 329 K CB 0.521 33.011 32.500 -0.016 0.000 0.939 329 K HN 0.358 nan 8.250 nan 0.000 0.482 330 I N 2.029 122.581 120.570 -0.029 0.000 2.499 330 I HA 0.164 4.230 4.170 -0.174 0.000 0.296 330 I C 1.488 177.571 176.117 -0.056 0.000 0.992 330 I CA -0.100 61.177 61.300 -0.039 0.000 1.297 330 I CB 1.463 39.437 38.000 -0.043 0.000 1.410 330 I HN 0.726 nan 8.210 nan 0.000 0.507 331 R N 3.818 124.282 120.500 -0.059 0.000 2.320 331 R HA 0.312 4.548 4.340 -0.174 0.000 0.193 331 R C 0.078 176.318 176.300 -0.100 0.000 0.885 331 R CA -0.015 56.044 56.100 -0.069 0.000 1.085 331 R CB 0.740 31.019 30.300 -0.035 0.000 1.253 331 R HN 0.576 nan 8.270 nan 0.000 0.636 332 R N 0.124 120.578 120.500 -0.077 0.000 2.807 332 R HA 0.472 4.708 4.340 -0.174 0.000 0.276 332 R C -1.524 174.739 176.300 -0.062 0.000 0.979 332 R CA -0.851 55.201 56.100 -0.080 0.000 0.928 332 R CB 2.326 32.602 30.300 -0.040 0.000 1.191 332 R HN 0.017 nan 8.270 nan 0.000 0.471 333 I N 0.252 120.791 120.570 -0.052 0.000 2.619 333 I HA 0.723 4.789 4.170 -0.174 0.000 0.292 333 I C -0.742 175.385 176.117 0.016 0.000 1.100 333 I CA -0.104 61.185 61.300 -0.019 0.000 1.043 333 I CB 2.326 40.314 38.000 -0.020 0.000 1.239 333 I HN 0.757 nan 8.210 nan 0.000 0.420 334 G N 4.615 113.424 108.800 0.016 0.000 2.645 334 G HA2 0.708 4.564 3.960 -0.174 0.000 0.292 334 G HA3 0.708 4.564 3.960 -0.174 0.000 0.292 334 G C -2.171 172.729 174.900 -0.000 0.000 1.415 334 G CA -0.515 44.599 45.100 0.024 0.000 0.785 334 G HN 0.777 nan 8.290 nan 0.000 0.483 335 V N -0.773 119.129 119.914 -0.021 0.000 3.147 335 V HA 0.952 4.968 4.120 -0.174 0.000 0.306 335 V C -1.346 174.641 176.094 -0.178 0.000 1.209 335 V CA -0.942 61.287 62.300 -0.119 0.000 1.023 335 V CB 2.371 34.117 31.823 -0.129 0.000 1.059 335 V HN 1.147 nan 8.190 nan 0.000 0.435 336 R N 3.360 123.654 120.500 -0.344 0.000 2.535 336 R HA 0.603 4.839 4.340 -0.174 0.000 0.274 336 R C -2.412 173.676 176.300 -0.353 0.000 1.090 336 R CA -0.388 55.574 56.100 -0.229 0.000 0.930 336 R CB 1.585 31.846 30.300 -0.066 0.000 1.223 336 R HN 0.554 nan 8.270 nan 0.000 0.441 337 F N 2.269 122.298 119.950 0.132 0.000 2.469 337 F HA 0.646 5.069 4.527 -0.174 0.000 0.332 337 F C 0.335 176.110 175.800 -0.041 0.000 1.103 337 F CA -0.150 57.918 58.000 0.113 0.000 0.979 337 F CB 2.343 41.441 39.000 0.164 0.000 1.137 337 F HN 0.685 nan 8.300 nan 0.000 0.463 338 S N 0.429 116.111 115.700 -0.030 0.000 2.688 338 S HA 0.618 4.984 4.470 -0.174 0.000 0.275 338 S C -1.114 173.209 174.600 -0.461 0.000 1.175 338 S CA -1.331 56.595 58.200 -0.457 0.000 0.818 338 S CB 1.702 64.785 63.200 -0.194 0.000 1.157 338 S HN 0.620 nan 8.310 nan 0.000 0.482 339 K N 0.337 120.443 120.400 -0.491 0.000 3.619 339 K HA -0.129 4.087 4.320 -0.174 0.000 0.275 339 K C -1.248 175.258 176.600 -0.157 0.000 0.993 339 K CA 0.314 56.460 56.287 -0.235 0.000 0.787 339 K CB -1.966 30.493 32.500 -0.069 0.000 1.431 339 K HN 0.432 nan 8.250 nan 0.000 0.451 340 F N 0.968 120.947 119.950 0.050 0.000 2.471 340 F HA 0.253 4.675 4.527 -0.175 0.000 0.353 340 F C 1.731 177.546 175.800 0.025 0.000 1.113 340 F CA -0.776 57.240 58.000 0.027 0.000 1.262 340 F CB 0.264 39.269 39.000 0.008 0.000 1.146 340 F HN 0.038 nan 8.300 nan 0.000 0.578 341 I N 0.000 120.696 120.570 0.210 0.000 2.984 341 I HA 0.000 4.066 4.170 -0.174 0.000 0.288 341 I CA 0.000 61.374 61.300 0.124 0.000 1.566 341 I CB 0.000 38.056 38.000 0.093 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494