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 1s0o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 I N 4.949 125.555 120.570 0.059 0.000 2.382 2 I HA 0.537 4.707 4.170 -0.000 0.000 0.286 2 I C -0.841 175.371 176.117 0.158 0.000 1.002 2 I CA -0.982 60.380 61.300 0.102 0.000 1.135 2 I CB 1.886 39.900 38.000 0.025 0.000 1.288 2 I HN 0.396 nan 8.210 nan 0.000 0.448 3 V N 7.317 127.363 119.914 0.220 0.000 2.483 3 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 3 V C -0.288 175.959 176.094 0.255 0.000 1.035 3 V CA -0.665 61.777 62.300 0.236 0.000 0.896 3 V CB 2.283 34.264 31.823 0.264 0.000 0.986 3 V HN 0.508 nan 8.190 nan 0.000 0.447 4 L N 5.355 126.720 121.223 0.237 0.000 2.343 4 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 4 L C -1.328 175.669 176.870 0.212 0.000 0.996 4 L CA -0.462 54.492 54.840 0.191 0.000 0.831 4 L CB 1.242 43.368 42.059 0.111 0.000 1.232 4 L HN 0.650 nan 8.230 nan 0.000 0.413 5 F N 5.929 125.886 119.950 0.013 0.000 2.443 5 F HA 0.694 5.221 4.527 -0.000 0.000 0.335 5 F C -1.104 174.595 175.800 -0.168 0.000 1.104 5 F CA -0.551 57.355 58.000 -0.156 0.000 1.013 5 F CB 1.590 40.467 39.000 -0.205 0.000 1.136 5 F HN 0.098 nan 8.300 nan 0.000 0.470 6 V N 5.707 125.053 119.914 -0.946 0.000 2.487 6 V HA 0.337 4.457 4.120 -0.000 0.000 0.298 6 V C -1.099 174.313 176.094 -1.137 0.000 1.028 6 V CA -0.774 61.068 62.300 -0.763 0.000 0.860 6 V CB 1.568 33.191 31.823 -0.333 0.000 0.991 6 V HN 0.732 nan 8.190 nan 0.000 0.427 7 D N 4.015 123.931 120.400 -0.807 0.000 2.549 7 D HA 0.371 5.011 4.640 -0.000 0.000 0.251 7 D C -0.925 175.237 176.300 -0.231 0.000 1.153 7 D CA -0.393 53.213 54.000 -0.656 0.000 0.861 7 D CB 1.423 41.972 40.800 -0.417 0.000 1.207 7 D HN 0.180 nan 8.370 nan 0.000 0.543 8 F N 1.739 121.489 119.950 -0.334 0.000 2.529 8 F HA 0.155 4.681 4.527 -0.000 0.000 0.365 8 F C 1.250 176.996 175.800 -0.090 0.000 1.102 8 F CA -0.657 57.190 58.000 -0.255 0.000 1.271 8 F CB 0.113 38.821 39.000 -0.486 0.000 1.120 8 F HN 0.135 nan 8.300 nan 0.000 0.579 9 D N 2.876 123.368 120.400 0.155 0.000 2.390 9 D HA 0.009 4.649 4.640 -0.000 0.000 0.249 9 D C 0.423 176.769 176.300 0.075 0.000 1.144 9 D CA 0.064 54.183 54.000 0.199 0.000 0.880 9 D CB 0.039 40.975 40.800 0.227 0.000 1.182 9 D HN 0.626 nan 8.370 nan 0.000 0.451 10 Y N 0.402 120.864 120.300 0.270 0.000 2.952 10 Y HA -0.366 4.184 4.550 -0.000 0.000 0.219 10 Y C 0.789 176.784 175.900 0.159 0.000 1.085 10 Y CA -0.434 57.756 58.100 0.150 0.000 0.872 10 Y CB -2.268 36.277 38.460 0.142 0.000 1.114 10 Y HN 0.275 nan 8.280 nan 0.000 0.482 11 F N 1.507 121.396 119.950 -0.101 0.000 2.041 11 F HA -0.370 4.157 4.527 -0.000 0.000 0.296 11 F C 2.249 177.998 175.800 -0.085 0.000 1.147 11 F CA 2.300 60.249 58.000 -0.085 0.000 1.214 11 F CB -0.943 38.106 39.000 0.081 0.000 0.947 11 F HN 0.382 nan 8.300 nan 0.000 0.511 12 Y N 0.189 120.182 120.300 -0.512 0.000 2.151 12 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 12 Y C 2.654 178.141 175.900 -0.688 0.000 1.166 12 Y CA 0.953 58.416 58.100 -1.061 0.000 1.163 12 Y CB -1.878 36.080 38.460 -0.837 0.000 0.974 12 Y HN 0.198 nan 8.280 nan 0.000 0.511 13 A N -0.380 122.374 122.820 -0.110 0.000 1.898 13 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 13 A C 2.298 179.896 177.584 0.023 0.000 1.181 13 A CA 1.595 53.653 52.037 0.036 0.000 0.620 13 A CB -0.819 18.314 19.000 0.222 0.000 0.819 13 A HN 0.518 nan 8.150 nan 0.000 0.442 14 Q N -0.275 119.409 119.800 -0.194 0.000 2.170 14 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 14 Q C 1.881 177.752 176.000 -0.216 0.000 0.976 14 Q CA 1.668 57.258 55.803 -0.355 0.000 0.858 14 Q CB -0.151 28.045 28.738 -0.904 0.000 0.907 14 Q HN 0.436 nan 8.270 nan 0.000 0.433 15 V N 1.180 120.900 119.914 -0.324 0.000 2.427 15 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 15 V C 2.133 178.178 176.094 -0.081 0.000 1.051 15 V CA 1.658 63.813 62.300 -0.242 0.000 1.048 15 V CB -0.398 31.201 31.823 -0.372 0.000 0.666 15 V HN 0.346 nan 8.190 nan 0.000 0.456 16 E N 0.144 120.312 120.200 -0.054 0.000 2.110 16 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 16 E C 2.180 178.796 176.600 0.027 0.000 0.988 16 E CA 1.129 57.549 56.400 0.033 0.000 0.804 16 E CB -0.147 29.587 29.700 0.057 0.000 0.745 16 E HN 0.706 nan 8.360 nan 0.000 0.458 17 E N 0.368 120.586 120.200 0.029 0.000 2.106 17 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 17 E C 2.208 178.824 176.600 0.027 0.000 0.984 17 E CA 0.777 57.207 56.400 0.050 0.000 0.806 17 E CB 0.081 29.844 29.700 0.104 0.000 0.750 17 E HN 0.027 nan 8.360 nan 0.000 0.458 18 V N 1.088 121.003 119.914 0.002 0.000 2.427 18 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 18 V C 1.989 178.084 176.094 0.002 0.000 1.051 18 V CA 1.198 63.495 62.300 -0.004 0.000 1.048 18 V CB -0.193 31.615 31.823 -0.026 0.000 0.666 18 V HN 0.197 nan 8.190 nan 0.000 0.456 19 L N 0.186 121.412 121.223 0.006 0.000 2.492 19 L HA 0.168 4.508 4.340 -0.000 0.000 0.223 19 L C 0.972 177.851 176.870 0.015 0.000 1.132 19 L CA 1.132 55.978 54.840 0.010 0.000 0.850 19 L CB -0.432 41.635 42.059 0.014 0.000 0.966 19 L HN 0.428 nan 8.230 nan 0.000 0.454 20 N N -1.325 117.387 118.700 0.020 0.000 2.751 20 N HA 0.176 4.916 4.740 -0.000 0.000 0.234 20 N C -2.216 173.309 175.510 0.025 0.000 1.403 20 N CA -1.326 51.737 53.050 0.022 0.000 0.747 20 N CB 0.967 39.470 38.487 0.026 0.000 1.326 20 N HN -0.213 nan 8.380 nan 0.000 0.532 21 P HA -0.184 nan 4.420 nan 0.000 0.218 21 P C 1.192 178.508 177.300 0.026 0.000 1.147 21 P CA 1.539 64.654 63.100 0.025 0.000 0.827 21 P CB 0.188 31.899 31.700 0.019 0.000 0.778 22 S N -1.518 114.195 115.700 0.022 0.000 2.500 22 S HA -0.097 4.373 4.470 -0.000 0.000 0.239 22 S C 1.742 176.357 174.600 0.023 0.000 0.989 22 S CA 0.806 59.019 58.200 0.021 0.000 0.951 22 S CB -1.453 61.758 63.200 0.018 0.000 0.759 22 S HN 0.146 nan 8.310 nan 0.000 0.523 23 L N 0.208 121.448 121.223 0.028 0.000 2.217 23 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 23 L C 0.946 177.837 176.870 0.035 0.000 1.107 23 L CA 0.446 55.303 54.840 0.030 0.000 0.783 23 L CB -0.439 41.642 42.059 0.037 0.000 0.919 23 L HN 0.135 nan 8.230 nan 0.000 0.442 24 K N 0.972 121.396 120.400 0.042 0.000 2.550 24 K HA 0.000 4.320 4.320 -0.000 0.000 0.280 24 K C 1.192 177.810 176.600 0.031 0.000 0.987 24 K CA 1.057 57.372 56.287 0.046 0.000 1.048 24 K CB 0.054 32.580 32.500 0.044 0.000 0.879 24 K HN 0.324 nan 8.250 nan 0.000 0.491 25 G N 2.623 111.439 108.800 0.027 0.000 2.320 25 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.242 25 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.242 25 G C -0.107 174.806 174.900 0.021 0.000 1.033 25 G CA 0.398 45.510 45.100 0.020 0.000 0.620 25 G HN 0.528 nan 8.290 nan 0.000 0.517 26 K N 2.375 122.784 120.400 0.016 0.000 2.118 26 K HA 0.498 4.818 4.320 -0.000 0.000 0.267 26 K C -2.438 174.159 176.600 -0.005 0.000 0.991 26 K CA -1.745 54.547 56.287 0.008 0.000 0.916 26 K CB 1.687 34.187 32.500 0.000 0.000 1.041 26 K HN 0.125 nan 8.250 nan 0.000 0.455 27 P HA 0.016 nan 4.420 nan 0.000 0.271 27 P C -0.721 176.523 177.300 -0.093 0.000 1.220 27 P CA -0.120 62.961 63.100 -0.031 0.000 0.768 27 P CB 0.757 32.451 31.700 -0.010 0.000 0.848 28 V N 4.632 124.491 119.914 -0.092 0.000 2.604 28 V HA 0.351 4.471 4.120 -0.000 0.000 0.305 28 V C 0.167 176.175 176.094 -0.143 0.000 1.043 28 V CA -0.741 61.491 62.300 -0.114 0.000 0.888 28 V CB 2.398 34.206 31.823 -0.025 0.000 0.995 28 V HN 0.270 nan 8.190 nan 0.000 0.429 29 V N 4.785 124.562 119.914 -0.229 0.000 2.409 29 V HA 0.392 4.512 4.120 -0.000 0.000 0.290 29 V C -0.224 175.838 176.094 -0.054 0.000 1.017 29 V CA -0.667 61.526 62.300 -0.177 0.000 0.841 29 V CB 1.802 33.428 31.823 -0.328 0.000 1.003 29 V HN 0.602 nan 8.190 nan 0.000 0.426 30 V N 4.262 124.178 119.914 0.003 0.000 2.432 30 V HA 0.313 4.433 4.120 -0.000 0.000 0.271 30 V C 0.198 176.305 176.094 0.021 0.000 1.046 30 V CA -0.098 62.238 62.300 0.060 0.000 0.945 30 V CB 0.929 32.820 31.823 0.113 0.000 0.992 30 V HN 1.010 nan 8.190 nan 0.000 0.471 31 C N 4.498 123.765 119.300 -0.055 0.000 2.529 31 C HA 0.698 5.158 4.460 -0.000 0.000 0.329 31 C C 0.179 174.965 174.990 -0.340 0.000 1.194 31 C CA -0.848 57.993 59.018 -0.294 0.000 1.779 31 C CB 1.645 28.964 27.740 -0.703 0.000 2.322 31 C HN 0.588 nan 8.230 nan 0.000 0.500 32 V N 2.457 122.172 119.914 -0.332 0.000 2.275 32 V HA 0.284 4.404 4.120 -0.000 0.000 0.272 32 V C -0.737 175.221 176.094 -0.226 0.000 1.028 32 V CA -0.114 62.083 62.300 -0.172 0.000 0.810 32 V CB -0.344 31.451 31.823 -0.047 0.000 1.043 32 V HN 0.671 nan 8.190 nan 0.000 0.453 33 F N 3.067 123.024 119.950 0.012 0.000 2.471 33 F HA 0.202 4.729 4.527 -0.000 0.000 0.365 33 F C 1.821 177.591 175.800 -0.051 0.000 1.095 33 F CA 0.034 58.015 58.000 -0.033 0.000 1.174 33 F CB 1.385 40.371 39.000 -0.023 0.000 1.105 33 F HN 0.585 nan 8.300 nan 0.000 0.535 34 S N 1.723 117.458 115.700 0.057 0.000 2.436 34 S HA 0.128 4.598 4.470 -0.000 0.000 0.228 34 S C 1.769 176.362 174.600 -0.011 0.000 1.014 34 S CA 0.444 58.639 58.200 -0.008 0.000 0.950 34 S CB -0.428 62.724 63.200 -0.081 0.000 0.784 34 S HN 1.231 nan 8.310 nan 0.000 0.504 35 G N 2.439 111.220 108.800 -0.032 0.000 2.136 35 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.242 35 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.242 35 G C 0.670 175.545 174.900 -0.041 0.000 0.989 35 G CA 0.260 45.343 45.100 -0.028 0.000 0.682 35 G HN 0.790 nan 8.290 nan 0.000 0.522 36 R N -0.533 119.889 120.500 -0.129 0.000 2.317 36 R HA 0.569 4.909 4.340 -0.000 0.000 0.208 36 R C 0.534 176.920 176.300 0.144 0.000 0.914 36 R CA 0.624 56.718 56.100 -0.011 0.000 1.060 36 R CB -0.024 30.285 30.300 0.014 0.000 1.015 36 R HN 1.288 nan 8.270 nan 0.000 0.498 37 F N -2.610 117.359 119.950 0.032 0.000 2.798 37 F HA 0.140 4.667 4.527 -0.000 0.000 0.325 37 F C -1.269 174.543 175.800 0.020 0.000 1.117 37 F CA -1.878 56.133 58.000 0.019 0.000 0.934 37 F CB 0.496 39.505 39.000 0.015 0.000 1.284 37 F HN -0.009 nan 8.300 nan 0.000 0.468 38 E N 2.885 123.248 120.200 0.271 0.000 2.966 38 E HA 0.038 4.388 4.350 -0.000 0.000 0.254 38 E C -0.133 176.580 176.600 0.189 0.000 0.923 38 E CA 1.784 58.271 56.400 0.146 0.000 0.960 38 E CB -0.051 29.715 29.700 0.111 0.000 0.901 38 E HN 0.678 nan 8.360 nan 0.000 0.525 39 D N 2.045 122.487 120.400 0.070 0.000 2.981 39 D HA -0.173 4.467 4.640 -0.000 0.000 0.223 39 D C -0.605 175.712 176.300 0.029 0.000 1.151 39 D CA 1.320 55.413 54.000 0.156 0.000 0.827 39 D CB -1.714 39.165 40.800 0.132 0.000 1.101 39 D HN 0.466 nan 8.370 nan 0.000 0.426 40 S N -0.627 114.885 115.700 -0.313 0.000 2.545 40 S HA 0.692 5.162 4.470 -0.000 0.000 0.275 40 S C 0.754 175.226 174.600 -0.213 0.000 1.299 40 S CA 0.484 58.271 58.200 -0.688 0.000 1.048 40 S CB 2.600 64.981 63.200 -1.364 0.000 0.938 40 S HN 0.919 nan 8.310 nan 0.000 0.496 41 G N 0.669 109.372 108.800 -0.162 0.000 2.359 41 G HA2 0.528 4.488 3.960 -0.000 0.000 0.303 41 G HA3 0.528 4.488 3.960 -0.000 0.000 0.303 41 G C -0.923 173.920 174.900 -0.095 0.000 1.293 41 G CA -0.421 44.614 45.100 -0.109 0.000 0.964 41 G HN 1.570 nan 8.290 nan 0.000 0.531 42 A N -1.236 121.522 122.820 -0.103 0.000 2.386 42 A HA 0.880 5.200 4.320 -0.000 0.000 0.308 42 A C -0.218 177.309 177.584 -0.094 0.000 1.128 42 A CA -0.418 51.575 52.037 -0.073 0.000 0.789 42 A CB 1.869 20.845 19.000 -0.040 0.000 1.325 42 A HN 1.798 nan 8.150 nan 0.000 0.437 43 V N 1.782 121.665 119.914 -0.052 0.000 2.488 43 V HA 0.362 4.482 4.120 -0.000 0.000 0.277 43 V C 1.388 177.465 176.094 -0.030 0.000 1.046 43 V CA 0.674 62.952 62.300 -0.038 0.000 0.986 43 V CB 0.688 32.508 31.823 -0.005 0.000 0.989 43 V HN 1.149 nan 8.190 nan 0.000 0.475 44 A N 4.273 127.086 122.820 -0.012 0.000 1.898 44 A HA 0.221 4.541 4.320 -0.000 0.000 0.214 44 A C 1.088 178.634 177.584 -0.063 0.000 1.183 44 A CA 1.537 53.576 52.037 0.005 0.000 0.622 44 A CB 0.168 19.250 19.000 0.136 0.000 0.824 44 A HN 0.776 nan 8.150 nan 0.000 0.444 45 T N -3.637 110.888 114.554 -0.048 0.000 2.717 45 T HA 0.531 4.881 4.350 -0.000 0.000 0.315 45 T C -1.851 172.820 174.700 -0.048 0.000 1.746 45 T CA 0.132 62.185 62.100 -0.077 0.000 1.001 45 T CB 0.991 69.779 68.868 -0.134 0.000 1.673 45 T HN 1.264 nan 8.240 nan 0.000 0.498 46 A N 2.123 124.902 122.820 -0.069 0.000 2.556 46 A HA 0.805 5.125 4.320 -0.000 0.000 0.294 46 A C -0.471 177.049 177.584 -0.107 0.000 1.091 46 A CA -0.809 51.185 52.037 -0.072 0.000 0.704 46 A CB 1.308 20.256 19.000 -0.087 0.000 1.300 46 A HN 1.026 nan 8.150 nan 0.000 0.406 47 N N -0.313 118.326 118.700 -0.102 0.000 2.317 47 N HA 0.162 4.902 4.740 -0.000 0.000 0.245 47 N C 0.251 175.556 175.510 -0.342 0.000 1.294 47 N CA 0.081 52.962 53.050 -0.281 0.000 0.924 47 N CB -0.166 38.150 38.487 -0.285 0.000 1.186 47 N HN 0.556 nan 8.380 nan 0.000 0.495 48 Y N -0.951 119.090 120.300 -0.432 0.000 2.333 48 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 48 Y C 1.907 177.716 175.900 -0.153 0.000 1.144 48 Y CA 1.290 59.242 58.100 -0.246 0.000 1.228 48 Y CB -0.294 38.013 38.460 -0.255 0.000 0.985 48 Y HN 0.593 nan 8.280 nan 0.000 0.542 49 E N 0.127 120.319 120.200 -0.013 0.000 2.023 49 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 49 E C 2.451 179.119 176.600 0.114 0.000 1.003 49 E CA 1.467 57.893 56.400 0.044 0.000 0.809 49 E CB -0.647 29.085 29.700 0.054 0.000 0.755 49 E HN 0.380 nan 8.360 nan 0.000 0.449 50 A N 0.713 123.572 122.820 0.064 0.000 1.972 50 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 50 A C 2.084 179.714 177.584 0.077 0.000 1.169 50 A CA 1.624 53.724 52.037 0.104 0.000 0.635 50 A CB -0.420 18.570 19.000 -0.015 0.000 0.810 50 A HN 0.067 nan 8.150 nan 0.000 0.446 51 R N -0.404 120.065 120.500 -0.051 0.000 2.096 51 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 51 R C 2.088 178.339 176.300 -0.081 0.000 1.127 51 R CA 1.561 57.601 56.100 -0.099 0.000 0.968 51 R CB -0.211 29.945 30.300 -0.240 0.000 0.861 51 R HN 0.504 nan 8.270 nan 0.000 0.440 52 K N -0.530 119.791 120.400 -0.132 0.000 2.160 52 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 52 K C 1.009 177.371 176.600 -0.397 0.000 1.047 52 K CA 1.234 57.343 56.287 -0.297 0.000 0.930 52 K CB -0.028 32.199 32.500 -0.454 0.000 0.720 52 K HN 0.131 nan 8.250 nan 0.000 0.450 53 F N -0.417 119.522 119.950 -0.019 0.000 2.692 53 F HA 0.189 4.716 4.527 -0.000 0.000 0.303 53 F C 1.450 177.245 175.800 -0.008 0.000 1.114 53 F CA 0.366 58.361 58.000 -0.009 0.000 1.361 53 F CB 0.621 39.619 39.000 -0.004 0.000 1.063 53 F HN 0.157 nan 8.300 nan 0.000 0.550 54 G N -0.209 108.642 108.800 0.085 0.000 2.199 54 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 54 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 54 G C 0.156 175.085 174.900 0.049 0.000 0.982 54 G CA 0.063 45.195 45.100 0.054 0.000 0.632 54 G HN 0.109 nan 8.290 nan 0.000 0.529 55 V N 2.896 122.852 119.914 0.071 0.000 2.415 55 V HA 0.517 4.637 4.120 -0.000 0.000 0.267 55 V C 0.626 176.716 176.094 -0.007 0.000 1.042 55 V CA 1.037 63.366 62.300 0.048 0.000 1.000 55 V CB 0.674 32.537 31.823 0.066 0.000 1.015 55 V HN 0.714 nan 8.190 nan 0.000 0.478 56 K N 4.083 124.473 120.400 -0.016 0.000 2.533 56 K HA 0.861 5.181 4.320 -0.000 0.000 0.272 56 K C -0.458 176.118 176.600 -0.040 0.000 0.985 56 K CA -0.900 55.356 56.287 -0.051 0.000 0.876 56 K CB 1.920 34.383 32.500 -0.062 0.000 1.452 56 K HN 0.513 nan 8.250 nan 0.000 0.439 57 A N 0.295 123.080 122.820 -0.058 0.000 2.587 57 A HA 0.355 4.675 4.320 -0.000 0.000 0.233 57 A C 1.318 178.881 177.584 -0.035 0.000 1.049 57 A CA 1.488 53.494 52.037 -0.051 0.000 0.754 57 A CB -1.216 17.741 19.000 -0.072 0.000 0.977 57 A HN 1.535 nan 8.150 nan 0.000 0.509 58 G N 0.720 109.504 108.800 -0.027 0.000 2.284 58 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.230 58 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.230 58 G C 0.457 175.352 174.900 -0.010 0.000 1.021 58 G CA 0.282 45.371 45.100 -0.019 0.000 0.619 58 G HN 2.019 nan 8.290 nan 0.000 0.510 59 I N 0.149 120.717 120.570 -0.004 0.000 2.581 59 I HA 0.667 4.837 4.170 -0.000 0.000 0.288 59 I C -2.179 173.944 176.117 0.011 0.000 1.047 59 I CA -2.397 58.908 61.300 0.008 0.000 1.374 59 I CB 1.059 39.070 38.000 0.019 0.000 1.423 59 I HN -0.091 nan 8.210 nan 0.000 0.549 60 P HA 0.142 nan 4.420 nan 0.000 0.268 60 P C 0.636 177.951 177.300 0.023 0.000 1.208 60 P CA 0.076 63.188 63.100 0.021 0.000 0.777 60 P CB 0.646 32.374 31.700 0.045 0.000 0.875 61 I N 1.411 121.984 120.570 0.004 0.000 2.493 61 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 61 I C 2.030 178.150 176.117 0.005 0.000 1.160 61 I CA 1.043 62.343 61.300 0.000 0.000 1.445 61 I CB -0.336 37.640 38.000 -0.041 0.000 1.086 61 I HN 0.172 nan 8.210 nan 0.000 0.433 62 V N 0.960 120.901 119.914 0.046 0.000 2.295 62 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 62 V C 2.470 178.585 176.094 0.035 0.000 1.049 62 V CA 1.888 64.222 62.300 0.058 0.000 1.024 62 V CB -0.621 31.274 31.823 0.121 0.000 0.648 62 V HN 0.447 nan 8.190 nan 0.000 0.447 63 E N 0.502 120.729 120.200 0.044 0.000 2.031 63 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 63 E C 2.407 179.040 176.600 0.055 0.000 0.994 63 E CA 1.423 57.849 56.400 0.043 0.000 0.800 63 E CB -0.470 29.256 29.700 0.043 0.000 0.752 63 E HN 0.565 nan 8.360 nan 0.000 0.447 64 A N 2.218 125.083 122.820 0.076 0.000 1.927 64 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 64 A C 2.049 179.726 177.584 0.155 0.000 1.185 64 A CA 1.848 53.970 52.037 0.141 0.000 0.639 64 A CB -0.494 18.643 19.000 0.228 0.000 0.820 64 A HN 0.106 nan 8.150 nan 0.000 0.451 65 K N -0.599 119.824 120.400 0.038 0.000 2.283 65 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 65 K C 1.796 178.404 176.600 0.014 0.000 1.048 65 K CA 1.001 57.267 56.287 -0.035 0.000 0.948 65 K CB -0.043 32.339 32.500 -0.197 0.000 0.742 65 K HN 0.399 nan 8.250 nan 0.000 0.458 66 K N 0.811 121.225 120.400 0.023 0.000 2.031 66 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 66 K C 2.157 178.770 176.600 0.022 0.000 1.049 66 K CA 1.012 57.311 56.287 0.019 0.000 0.939 66 K CB -0.187 32.326 32.500 0.021 0.000 0.717 66 K HN 0.159 nan 8.250 nan 0.000 0.438 67 I N 0.947 121.540 120.570 0.038 0.000 2.133 67 I HA -0.177 3.993 4.170 -0.000 0.000 0.238 67 I C 1.217 177.321 176.117 -0.021 0.000 1.074 67 I CA 1.104 62.421 61.300 0.028 0.000 1.342 67 I CB -0.070 37.970 38.000 0.066 0.000 1.053 67 I HN -0.042 nan 8.210 nan 0.000 0.404 68 L N 1.240 122.478 121.223 0.024 0.000 2.709 68 L HA 0.252 4.592 4.340 -0.000 0.000 0.236 68 L C -1.766 175.172 176.870 0.114 0.000 1.266 68 L CA -1.252 53.580 54.840 -0.015 0.000 0.987 68 L CB 0.417 42.456 42.059 -0.034 0.000 1.306 68 L HN -0.083 nan 8.230 nan 0.000 0.467 69 P HA -0.161 nan 4.420 nan 0.000 0.217 69 P C 0.880 178.259 177.300 0.131 0.000 1.148 69 P CA 1.378 64.526 63.100 0.080 0.000 0.834 69 P CB 0.192 31.905 31.700 0.021 0.000 0.783 70 N N -1.577 117.173 118.700 0.083 0.000 2.236 70 N HA 0.134 4.874 4.740 -0.000 0.000 0.196 70 N C 0.696 176.247 175.510 0.069 0.000 1.114 70 N CA 0.024 53.118 53.050 0.074 0.000 0.859 70 N CB 0.019 38.514 38.487 0.014 0.000 0.982 70 N HN 0.062 nan 8.380 nan 0.000 0.493 71 A N 0.905 123.754 122.820 0.048 0.000 2.475 71 A HA 0.216 4.536 4.320 -0.000 0.000 0.239 71 A C 0.481 177.964 177.584 -0.167 0.000 1.087 71 A CA -0.031 51.937 52.037 -0.115 0.000 0.779 71 A CB 0.357 19.204 19.000 -0.255 0.000 1.036 71 A HN -0.015 nan 8.150 nan 0.000 0.506 72 V N 1.300 121.079 119.914 -0.225 0.000 2.461 72 V HA 0.223 4.343 4.120 -0.000 0.000 0.275 72 V C -0.879 175.026 176.094 -0.315 0.000 1.047 72 V CA 0.147 62.367 62.300 -0.133 0.000 0.955 72 V CB -0.022 31.771 31.823 -0.049 0.000 0.988 72 V HN 0.624 nan 8.190 nan 0.000 0.471 73 Y N 5.563 125.917 120.300 0.090 0.000 2.342 73 Y HA 0.631 5.181 4.550 -0.000 0.000 0.338 73 Y C 0.079 176.081 175.900 0.171 0.000 0.965 73 Y CA -0.457 57.721 58.100 0.131 0.000 1.159 73 Y CB 1.224 39.797 38.460 0.188 0.000 1.157 73 Y HN 0.436 nan 8.280 nan 0.000 0.486 74 L N 6.439 127.795 121.223 0.223 0.000 2.346 74 L HA 0.571 4.911 4.340 -0.000 0.000 0.274 74 L C -2.420 174.604 176.870 0.256 0.000 1.007 74 L CA -2.393 52.580 54.840 0.222 0.000 0.818 74 L CB 2.322 44.466 42.059 0.141 0.000 1.284 74 L HN 0.378 nan 8.230 nan 0.000 0.424 75 P HA 0.048 nan 4.420 nan 0.000 0.276 75 P C -0.592 176.816 177.300 0.180 0.000 1.230 75 P CA -0.440 62.842 63.100 0.304 0.000 0.776 75 P CB 1.084 32.969 31.700 0.309 0.000 0.888 76 M N 4.597 124.286 119.600 0.148 0.000 2.260 76 M HA -0.003 4.477 4.480 -0.000 0.000 0.348 76 M C 0.298 176.598 176.300 0.001 0.000 1.342 76 M CA 0.758 56.166 55.300 0.179 0.000 1.040 76 M CB 0.006 32.720 32.600 0.189 0.000 1.810 76 M HN 0.290 nan 8.290 nan 0.000 0.453 77 R N 3.837 124.167 120.500 -0.282 0.000 2.868 77 R HA 0.095 4.435 4.340 -0.000 0.000 0.289 77 R C 0.614 176.174 176.300 -1.233 0.000 1.443 77 R CA -0.445 55.272 56.100 -0.640 0.000 1.651 77 R CB 0.513 30.480 30.300 -0.554 0.000 1.242 77 R HN 0.659 nan 8.270 nan 0.000 0.621 78 K N 1.883 121.890 120.400 -0.656 0.000 2.032 78 K HA -0.264 4.056 4.320 -0.000 0.000 0.218 78 K C 1.075 177.448 176.600 -0.377 0.000 1.054 78 K CA 2.284 58.303 56.287 -0.445 0.000 0.941 78 K CB 0.229 32.662 32.500 -0.113 0.000 0.720 78 K HN 0.293 nan 8.250 nan 0.000 0.449 79 E N -0.165 119.878 120.200 -0.261 0.000 2.070 79 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 79 E C 2.067 178.556 176.600 -0.185 0.000 1.004 79 E CA 1.601 57.912 56.400 -0.148 0.000 0.805 79 E CB -0.728 28.919 29.700 -0.088 0.000 0.744 79 E HN 0.152 nan 8.360 nan 0.000 0.451 80 V N 0.616 120.324 119.914 -0.343 0.000 2.287 80 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 80 V C 2.008 178.009 176.094 -0.155 0.000 1.053 80 V CA 1.988 64.124 62.300 -0.274 0.000 1.027 80 V CB -0.761 30.841 31.823 -0.369 0.000 0.646 80 V HN 0.239 nan 8.190 nan 0.000 0.447 81 Y N 0.269 120.460 120.300 -0.182 0.000 2.274 81 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 81 Y C 2.568 178.522 175.900 0.090 0.000 1.145 81 Y CA 1.227 59.208 58.100 -0.198 0.000 1.203 81 Y CB -1.137 37.032 38.460 -0.485 0.000 0.984 81 Y HN 0.287 nan 8.280 nan 0.000 0.533 82 Q N 0.602 120.504 119.800 0.170 0.000 2.119 82 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 82 Q C 1.957 178.053 176.000 0.160 0.000 0.972 82 Q CA 1.725 57.642 55.803 0.190 0.000 0.847 82 Q CB -0.215 28.584 28.738 0.102 0.000 0.903 82 Q HN 0.565 nan 8.270 nan 0.000 0.433 83 Q N -1.093 118.766 119.800 0.098 0.000 2.123 83 Q HA -0.055 4.285 4.340 -0.000 0.000 0.199 83 Q C 2.078 178.144 176.000 0.110 0.000 0.966 83 Q CA 1.365 57.215 55.803 0.079 0.000 0.845 83 Q CB 0.155 28.913 28.738 0.034 0.000 0.907 83 Q HN 0.249 nan 8.270 nan 0.000 0.439 84 V N 0.439 120.438 119.914 0.143 0.000 2.407 84 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 84 V C 2.355 178.590 176.094 0.235 0.000 1.055 84 V CA 1.929 64.325 62.300 0.160 0.000 1.049 84 V CB -0.506 31.413 31.823 0.160 0.000 0.662 84 V HN 0.362 nan 8.190 nan 0.000 0.455 85 S N -0.338 115.596 115.700 0.390 0.000 2.356 85 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 85 S C 2.254 176.986 174.600 0.221 0.000 1.032 85 S CA 2.161 60.592 58.200 0.384 0.000 1.005 85 S CB -0.327 63.136 63.200 0.439 0.000 0.867 85 S HN 0.606 nan 8.310 nan 0.000 0.449 86 S N 1.399 117.199 115.700 0.167 0.000 2.370 86 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 86 S C 1.993 176.644 174.600 0.084 0.000 1.033 86 S CA 1.081 59.346 58.200 0.109 0.000 1.011 86 S CB -0.358 62.891 63.200 0.081 0.000 0.852 86 S HN 0.519 nan 8.310 nan 0.000 0.457 87 R N 0.521 121.065 120.500 0.074 0.000 2.081 87 R HA 0.016 4.356 4.340 -0.000 0.000 0.235 87 R C 2.196 178.517 176.300 0.035 0.000 1.131 87 R CA 1.241 57.368 56.100 0.045 0.000 0.960 87 R CB -0.525 29.794 30.300 0.032 0.000 0.856 87 R HN 0.427 nan 8.270 nan 0.000 0.436 88 I N 0.483 121.069 120.570 0.026 0.000 2.252 88 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 88 I C 2.274 178.437 176.117 0.076 0.000 1.102 88 I CA 0.947 62.235 61.300 -0.019 0.000 1.385 88 I CB -0.200 37.659 38.000 -0.236 0.000 1.064 88 I HN 0.119 nan 8.210 nan 0.000 0.414 89 M N 0.339 120.015 119.600 0.126 0.000 2.159 89 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 89 M C 1.917 178.269 176.300 0.086 0.000 1.063 89 M CA 1.583 56.955 55.300 0.119 0.000 1.110 89 M CB -1.565 31.097 32.600 0.103 0.000 1.374 89 M HN 0.259 nan 8.290 nan 0.000 0.411 90 N N 0.577 119.316 118.700 0.066 0.000 2.289 90 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 90 N C 1.867 177.405 175.510 0.046 0.000 1.016 90 N CA 0.974 54.051 53.050 0.046 0.000 0.872 90 N CB -0.288 38.218 38.487 0.031 0.000 0.973 90 N HN 0.400 nan 8.380 nan 0.000 0.433 91 L N 0.364 121.625 121.223 0.064 0.000 2.109 91 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 91 L C 2.153 179.135 176.870 0.186 0.000 1.086 91 L CA 0.614 55.509 54.840 0.091 0.000 0.760 91 L CB -0.356 41.761 42.059 0.097 0.000 0.910 91 L HN 0.102 nan 8.230 nan 0.000 0.437 92 L N -0.534 120.803 121.223 0.190 0.000 2.056 92 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 92 L C 2.761 179.764 176.870 0.223 0.000 1.078 92 L CA 1.145 56.144 54.840 0.264 0.000 0.749 92 L CB -0.518 41.631 42.059 0.150 0.000 0.901 92 L HN 0.204 nan 8.230 nan 0.000 0.433 93 R N 0.292 120.859 120.500 0.110 0.000 2.170 93 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 93 R C 1.962 178.264 176.300 0.003 0.000 1.145 93 R CA 1.314 57.450 56.100 0.061 0.000 0.984 93 R CB -0.334 29.987 30.300 0.035 0.000 0.869 93 R HN 0.470 nan 8.270 nan 0.000 0.455 94 E N -0.599 119.552 120.200 -0.082 0.000 2.333 94 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 94 E C 0.688 177.031 176.600 -0.429 0.000 1.007 94 E CA 0.902 57.134 56.400 -0.280 0.000 0.845 94 E CB 0.104 29.552 29.700 -0.420 0.000 0.766 94 E HN 0.491 nan 8.360 nan 0.000 0.507 95 Y N -0.898 119.411 120.300 0.016 0.000 2.449 95 Y HA 0.268 4.818 4.550 0.000 0.000 0.254 95 Y C 0.555 176.471 175.900 0.026 0.000 1.140 95 Y CA -0.142 57.969 58.100 0.019 0.000 1.272 95 Y CB 1.224 39.694 38.460 0.017 0.000 1.114 95 Y HN -0.209 nan 8.280 nan 0.000 0.525 96 S N -1.063 114.710 115.700 0.123 0.000 2.614 96 S HA 0.233 4.703 4.470 -0.000 0.000 0.280 96 S C -0.418 174.222 174.600 0.067 0.000 1.111 96 S CA -0.638 57.619 58.200 0.094 0.000 0.847 96 S CB 0.641 63.912 63.200 0.117 0.000 1.079 96 S HN 0.133 nan 8.310 nan 0.000 0.452 97 E N 1.791 122.022 120.200 0.052 0.000 2.216 97 E HA 0.212 4.562 4.350 -0.000 0.000 0.192 97 E C -0.162 176.468 176.600 0.050 0.000 0.973 97 E CA 0.574 56.998 56.400 0.041 0.000 0.851 97 E CB 0.014 29.732 29.700 0.029 0.000 0.804 97 E HN 0.473 nan 8.360 nan 0.000 0.477 98 K N 1.445 121.880 120.400 0.059 0.000 2.183 98 K HA 0.326 4.646 4.320 -0.000 0.000 0.272 98 K C -0.592 176.060 176.600 0.087 0.000 1.113 98 K CA -0.053 56.272 56.287 0.064 0.000 0.949 98 K CB 0.401 32.936 32.500 0.059 0.000 1.365 98 K HN 0.117 nan 8.250 nan 0.000 0.420 99 I N 0.801 121.423 120.570 0.088 0.000 2.647 99 I HA 0.218 4.388 4.170 -0.000 0.000 0.295 99 I C -1.262 174.925 176.117 0.116 0.000 1.078 99 I CA -0.668 60.699 61.300 0.111 0.000 1.048 99 I CB 1.945 40.003 38.000 0.097 0.000 1.239 99 I HN 0.497 nan 8.210 nan 0.000 0.421 100 E N 8.073 128.374 120.200 0.168 0.000 2.255 100 E HA 0.370 4.720 4.350 -0.000 0.000 0.245 100 E C -1.192 175.528 176.600 0.200 0.000 0.909 100 E CA -0.633 55.873 56.400 0.177 0.000 0.747 100 E CB 1.018 30.835 29.700 0.195 0.000 1.215 100 E HN 0.589 nan 8.360 nan 0.000 0.424 101 I N 4.458 125.099 120.570 0.118 0.000 2.494 101 I HA 0.037 4.207 4.170 -0.000 0.000 0.289 101 I C 1.141 177.315 176.117 0.095 0.000 1.106 101 I CA 0.040 61.385 61.300 0.074 0.000 1.369 101 I CB 1.057 39.085 38.000 0.047 0.000 1.410 101 I HN 0.656 nan 8.210 nan 0.000 0.523 102 A N 5.052 127.940 122.820 0.113 0.000 1.878 102 A HA 0.067 4.387 4.320 -0.000 0.000 0.213 102 A C 1.140 178.762 177.584 0.064 0.000 1.192 102 A CA 1.225 53.349 52.037 0.146 0.000 0.619 102 A CB 0.007 19.175 19.000 0.280 0.000 0.837 102 A HN 0.695 nan 8.150 nan 0.000 0.446 103 S N -2.557 113.138 115.700 -0.007 0.000 2.840 103 S HA 0.479 4.949 4.470 -0.000 0.000 0.307 103 S C 0.712 175.276 174.600 -0.060 0.000 1.180 103 S CA 0.108 58.298 58.200 -0.017 0.000 0.846 103 S CB 0.271 63.457 63.200 -0.023 0.000 1.233 103 S HN 0.407 nan 8.310 nan 0.000 0.548 104 I N 0.990 121.561 120.570 0.002 0.000 2.567 104 I HA -0.074 4.096 4.170 -0.000 0.000 0.257 104 I C 0.929 176.948 176.117 -0.163 0.000 1.184 104 I CA 2.084 63.422 61.300 0.064 0.000 1.451 104 I CB -0.112 38.058 38.000 0.283 0.000 1.089 104 I HN 0.825 nan 8.210 nan 0.000 0.441 105 D N -0.299 119.852 120.400 -0.415 0.000 2.582 105 D HA 0.120 4.760 4.640 -0.000 0.000 0.246 105 D C -0.214 175.288 176.300 -1.330 0.000 1.334 105 D CA -0.160 53.190 54.000 -1.084 0.000 0.805 105 D CB 0.249 40.626 40.800 -0.706 0.000 1.087 105 D HN 0.378 nan 8.370 nan 0.000 0.499 106 E N -0.179 119.529 120.200 -0.820 0.000 2.367 106 E HA 0.754 5.104 4.350 -0.000 0.000 0.273 106 E C -1.352 174.967 176.600 -0.468 0.000 0.903 106 E CA -1.266 54.713 56.400 -0.701 0.000 0.764 106 E CB 2.515 32.045 29.700 -0.284 0.000 1.252 106 E HN 0.186 nan 8.360 nan 0.000 0.446 107 A N 1.681 124.191 122.820 -0.515 0.000 2.589 107 A HA 0.614 4.934 4.320 -0.000 0.000 0.296 107 A C -2.101 175.366 177.584 -0.196 0.000 1.062 107 A CA -0.644 51.268 52.037 -0.209 0.000 0.686 107 A CB 0.860 19.784 19.000 -0.127 0.000 1.282 107 A HN 0.537 nan 8.150 nan 0.000 0.404 108 Y N 0.683 121.069 120.300 0.145 0.000 2.352 108 Y HA 0.647 5.197 4.550 -0.000 0.000 0.339 108 Y C -0.445 175.528 175.900 0.122 0.000 0.992 108 Y CA -0.680 57.541 58.100 0.203 0.000 1.100 108 Y CB 1.913 40.495 38.460 0.204 0.000 1.192 108 Y HN 0.489 nan 8.280 nan 0.000 0.458 109 L N 3.681 125.060 121.223 0.260 0.000 2.333 109 L HA 0.309 4.649 4.340 -0.000 0.000 0.280 109 L C -0.475 176.501 176.870 0.177 0.000 1.004 109 L CA -0.730 54.218 54.840 0.181 0.000 0.820 109 L CB 1.424 43.563 42.059 0.133 0.000 1.247 109 L HN 0.561 nan 8.230 nan 0.000 0.416 110 D N 4.079 124.564 120.400 0.142 0.000 2.365 110 D HA 0.182 4.822 4.640 -0.000 0.000 0.237 110 D C 0.647 177.008 176.300 0.101 0.000 1.190 110 D CA -0.178 53.892 54.000 0.117 0.000 0.867 110 D CB 0.859 41.711 40.800 0.087 0.000 1.050 110 D HN 0.572 nan 8.370 nan 0.000 0.491 111 I N 0.743 121.374 120.570 0.102 0.000 3.914 111 I HA 0.134 4.304 4.170 -0.000 0.000 0.333 111 I C 1.258 177.413 176.117 0.062 0.000 1.449 111 I CA -0.599 60.754 61.300 0.088 0.000 1.135 111 I CB 0.290 38.349 38.000 0.097 0.000 1.073 111 I HN -0.011 nan 8.210 nan 0.000 0.401 112 S N 2.075 117.805 115.700 0.051 0.000 2.369 112 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 112 S C 1.198 175.809 174.600 0.018 0.000 1.043 112 S CA 2.177 60.392 58.200 0.024 0.000 1.074 112 S CB -0.383 62.829 63.200 0.021 0.000 0.962 112 S HN 0.607 nan 8.310 nan 0.000 0.433 113 D N 0.609 121.025 120.400 0.026 0.000 2.338 113 D HA 0.051 4.691 4.640 -0.000 0.000 0.239 113 D C 1.099 177.417 176.300 0.029 0.000 1.095 113 D CA 0.424 54.437 54.000 0.022 0.000 0.888 113 D CB 0.119 40.932 40.800 0.022 0.000 0.899 113 D HN 0.309 nan 8.370 nan 0.000 0.525 114 K N -0.089 120.334 120.400 0.039 0.000 2.425 114 K HA 0.148 4.468 4.320 -0.000 0.000 0.201 114 K C 0.744 177.372 176.600 0.047 0.000 1.128 114 K CA 0.199 56.516 56.287 0.050 0.000 1.000 114 K CB 1.767 34.312 32.500 0.075 0.000 0.961 114 K HN 0.117 nan 8.250 nan 0.000 0.555 115 V N -1.052 118.882 119.914 0.034 0.000 3.114 115 V HA 0.477 4.597 4.120 -0.000 0.000 0.308 115 V C 0.445 176.539 176.094 -0.002 0.000 1.168 115 V CA -1.108 61.209 62.300 0.027 0.000 1.015 115 V CB 2.382 34.230 31.823 0.042 0.000 1.050 115 V HN 0.196 nan 8.190 nan 0.000 0.433 116 R N 0.405 120.900 120.500 -0.009 0.000 2.308 116 R HA 0.432 4.772 4.340 -0.000 0.000 0.202 116 R C -0.351 175.908 176.300 -0.069 0.000 0.898 116 R CA 0.607 56.688 56.100 -0.032 0.000 1.046 116 R CB 0.130 30.420 30.300 -0.017 0.000 1.026 116 R HN 0.927 nan 8.270 nan 0.000 0.512 117 D N -2.606 117.755 120.400 -0.065 0.000 2.643 117 D HA 0.087 4.727 4.640 -0.000 0.000 0.283 117 D C -0.177 176.093 176.300 -0.051 0.000 1.242 117 D CA -0.902 53.033 54.000 -0.109 0.000 0.863 117 D CB 0.106 40.884 40.800 -0.036 0.000 1.382 117 D HN -0.221 nan 8.370 nan 0.000 0.444 118 Y N -0.207 120.119 120.300 0.043 0.000 2.333 118 Y HA 0.001 4.551 4.550 -0.000 0.000 0.290 118 Y C 2.508 178.459 175.900 0.084 0.000 1.144 118 Y CA 1.163 59.300 58.100 0.062 0.000 1.228 118 Y CB -0.277 38.211 38.460 0.046 0.000 0.985 118 Y HN 0.456 nan 8.280 nan 0.000 0.542 119 R N 0.660 121.277 120.500 0.196 0.000 2.073 119 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 119 R C 1.890 178.293 176.300 0.172 0.000 1.134 119 R CA 1.920 58.105 56.100 0.141 0.000 0.952 119 R CB -0.139 30.205 30.300 0.074 0.000 0.850 119 R HN 0.395 nan 8.270 nan 0.000 0.433 120 E N -0.182 120.094 120.200 0.126 0.000 2.106 120 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 120 E C 1.958 178.635 176.600 0.129 0.000 0.984 120 E CA 0.930 57.395 56.400 0.108 0.000 0.806 120 E CB -0.069 29.671 29.700 0.068 0.000 0.750 120 E HN 0.454 nan 8.360 nan 0.000 0.458 121 A N 1.039 123.954 122.820 0.159 0.000 1.883 121 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 121 A C 2.054 179.740 177.584 0.170 0.000 1.186 121 A CA 1.572 53.713 52.037 0.174 0.000 0.624 121 A CB -0.902 18.264 19.000 0.277 0.000 0.822 121 A HN 0.426 nan 8.150 nan 0.000 0.444 122 Y N 1.287 121.642 120.300 0.092 0.000 2.181 122 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 122 Y C 2.273 178.188 175.900 0.024 0.000 1.146 122 Y CA 2.133 60.263 58.100 0.051 0.000 1.164 122 Y CB -0.174 38.315 38.460 0.048 0.000 0.982 122 Y HN 0.333 nan 8.280 nan 0.000 0.515 123 N N 0.384 119.191 118.700 0.179 0.000 2.142 123 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 123 N C 1.847 177.336 175.510 -0.036 0.000 1.023 123 N CA 1.381 54.474 53.050 0.072 0.000 0.852 123 N CB -0.628 37.929 38.487 0.118 0.000 0.998 123 N HN 0.402 nan 8.380 nan 0.000 0.424 124 L N 1.303 122.518 121.223 -0.014 0.000 2.046 124 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 124 L C 2.090 178.858 176.870 -0.170 0.000 1.077 124 L CA 1.732 56.538 54.840 -0.057 0.000 0.747 124 L CB -1.162 40.893 42.059 -0.005 0.000 0.896 124 L HN 0.126 nan 8.230 nan 0.000 0.432 125 G N -0.394 108.302 108.800 -0.173 0.000 2.440 125 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.218 125 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.218 125 G C 1.601 176.335 174.900 -0.277 0.000 1.154 125 G CA 1.179 46.139 45.100 -0.234 0.000 0.767 125 G HN 0.459 nan 8.290 nan 0.000 0.552 126 L N -0.205 120.835 121.223 -0.306 0.000 2.141 126 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 126 L C 2.707 179.477 176.870 -0.167 0.000 1.094 126 L CA 1.072 55.765 54.840 -0.246 0.000 0.763 126 L CB -0.318 41.607 42.059 -0.224 0.000 0.908 126 L HN 0.295 nan 8.230 nan 0.000 0.437 127 E N 0.745 120.850 120.200 -0.158 0.000 2.077 127 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 127 E C 2.296 178.775 176.600 -0.201 0.000 0.989 127 E CA 1.218 57.545 56.400 -0.120 0.000 0.800 127 E CB 0.021 29.676 29.700 -0.075 0.000 0.746 127 E HN 0.446 nan 8.360 nan 0.000 0.452 128 I N 0.605 120.950 120.570 -0.376 0.000 2.252 128 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 128 I C 2.356 178.342 176.117 -0.218 0.000 1.102 128 I CA 1.081 62.112 61.300 -0.448 0.000 1.385 128 I CB -0.160 37.517 38.000 -0.538 0.000 1.064 128 I HN 0.026 nan 8.210 nan 0.000 0.414 129 K N 0.647 120.936 120.400 -0.184 0.000 2.057 129 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 129 K C 1.913 178.455 176.600 -0.096 0.000 1.049 129 K CA 1.331 57.539 56.287 -0.131 0.000 0.931 129 K CB -0.172 32.251 32.500 -0.128 0.000 0.714 129 K HN 0.304 nan 8.250 nan 0.000 0.440 130 N N 1.070 119.718 118.700 -0.087 0.000 2.188 130 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 130 N C 1.696 177.188 175.510 -0.030 0.000 1.018 130 N CA 1.099 54.119 53.050 -0.050 0.000 0.858 130 N CB -0.084 38.381 38.487 -0.036 0.000 0.989 130 N HN 0.074 nan 8.380 nan 0.000 0.426 131 K N 1.735 122.122 120.400 -0.020 0.000 2.002 131 K HA 0.045 4.365 4.320 -0.000 0.000 0.209 131 K C 1.961 178.560 176.600 -0.002 0.000 1.048 131 K CA 0.969 57.272 56.287 0.026 0.000 0.930 131 K CB -0.496 32.074 32.500 0.117 0.000 0.714 131 K HN 0.107 nan 8.250 nan 0.000 0.438 132 I N 0.428 120.975 120.570 -0.037 0.000 2.226 132 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 132 I C 2.173 178.245 176.117 -0.074 0.000 1.100 132 I CA 0.751 62.007 61.300 -0.074 0.000 1.374 132 I CB -0.308 37.612 38.000 -0.133 0.000 1.057 132 I HN 0.173 nan 8.210 nan 0.000 0.413 133 L N 0.952 122.135 121.223 -0.065 0.000 2.046 133 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 133 L C 2.458 179.308 176.870 -0.034 0.000 1.077 133 L CA 1.882 56.691 54.840 -0.052 0.000 0.747 133 L CB -0.685 41.348 42.059 -0.044 0.000 0.896 133 L HN 0.259 nan 8.230 nan 0.000 0.432 134 E N -0.865 119.321 120.200 -0.024 0.000 2.051 134 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 134 E C 1.786 178.379 176.600 -0.012 0.000 0.991 134 E CA 1.104 57.497 56.400 -0.012 0.000 0.799 134 E CB 0.114 29.812 29.700 -0.003 0.000 0.748 134 E HN 0.336 nan 8.360 nan 0.000 0.449 135 K N -0.035 120.357 120.400 -0.014 0.000 2.186 135 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 135 K C 1.378 177.965 176.600 -0.021 0.000 1.052 135 K CA 0.810 57.089 56.287 -0.013 0.000 0.965 135 K CB 0.311 32.807 32.500 -0.006 0.000 0.746 135 K HN 0.160 nan 8.250 nan 0.000 0.457 136 E N 0.086 120.264 120.200 -0.037 0.000 2.641 136 E HA 0.074 4.424 4.350 -0.000 0.000 0.224 136 E C -0.459 176.114 176.600 -0.045 0.000 0.951 136 E CA -0.111 56.264 56.400 -0.042 0.000 1.102 136 E CB 0.772 30.433 29.700 -0.064 0.000 1.091 136 E HN -0.029 nan 8.360 nan 0.000 0.507 137 K N 0.944 121.318 120.400 -0.043 0.000 3.096 137 K HA -0.158 4.162 4.320 -0.000 0.000 0.266 137 K C -0.269 176.300 176.600 -0.052 0.000 1.043 137 K CA 0.555 56.819 56.287 -0.037 0.000 0.758 137 K CB -1.497 30.991 32.500 -0.021 0.000 1.260 137 K HN 0.195 nan 8.250 nan 0.000 0.481 138 I N 1.313 121.834 120.570 -0.082 0.000 2.406 138 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 138 I C 1.101 177.152 176.117 -0.111 0.000 0.999 138 I CA -0.431 60.803 61.300 -0.111 0.000 1.124 138 I CB 1.881 39.777 38.000 -0.173 0.000 1.289 138 I HN 0.146 nan 8.210 nan 0.000 0.441 139 T N 4.389 118.896 114.554 -0.078 0.000 2.882 139 T HA 0.731 5.081 4.350 -0.000 0.000 0.287 139 T C -0.117 174.558 174.700 -0.043 0.000 0.992 139 T CA -0.534 61.536 62.100 -0.050 0.000 1.076 139 T CB 1.759 70.625 68.868 -0.003 0.000 0.961 139 T HN 0.500 nan 8.240 nan 0.000 0.490 140 V N -0.479 119.414 119.914 -0.035 0.000 3.159 140 V HA 0.857 4.977 4.120 -0.000 0.000 0.308 140 V C -0.519 175.561 176.094 -0.024 0.000 1.190 140 V CA -0.926 61.376 62.300 0.004 0.000 1.037 140 V CB 1.810 33.650 31.823 0.028 0.000 1.060 140 V HN 1.018 nan 8.190 nan 0.000 0.437 141 T N 1.833 116.369 114.554 -0.031 0.000 2.823 141 T HA 0.704 5.054 4.350 -0.000 0.000 0.279 141 T C -0.550 174.099 174.700 -0.085 0.000 0.998 141 T CA -0.350 61.725 62.100 -0.041 0.000 0.994 141 T CB 1.505 70.373 68.868 0.000 0.000 0.960 141 T HN 0.767 nan 8.240 nan 0.000 0.448 142 V N 2.394 122.269 119.914 -0.064 0.000 2.459 142 V HA 0.773 4.893 4.120 -0.000 0.000 0.295 142 V C 0.562 176.672 176.094 0.026 0.000 1.029 142 V CA -0.668 61.595 62.300 -0.063 0.000 0.874 142 V CB 1.782 33.546 31.823 -0.098 0.000 0.985 142 V HN 1.038 nan 8.190 nan 0.000 0.438 143 G N 4.851 113.716 108.800 0.108 0.000 2.478 143 G HA2 0.769 4.729 3.960 -0.000 0.000 0.317 143 G HA3 0.769 4.729 3.960 -0.000 0.000 0.317 143 G C -1.095 173.912 174.900 0.179 0.000 1.259 143 G CA -0.438 44.769 45.100 0.178 0.000 0.933 143 G HN 0.588 nan 8.290 nan 0.000 0.478 144 I N 1.512 122.162 120.570 0.132 0.000 2.498 144 I HA 0.657 4.827 4.170 -0.000 0.000 0.290 144 I C 0.036 176.208 176.117 0.091 0.000 1.032 144 I CA -0.522 60.866 61.300 0.147 0.000 1.073 144 I CB 2.246 40.335 38.000 0.148 0.000 1.251 144 I HN 0.578 nan 8.210 nan 0.000 0.426 145 S N 3.301 119.119 115.700 0.197 0.000 2.714 145 S HA 0.249 4.719 4.470 -0.000 0.000 0.280 145 S C 0.104 174.902 174.600 0.330 0.000 1.200 145 S CA -0.647 57.661 58.200 0.180 0.000 0.900 145 S CB 1.243 64.536 63.200 0.156 0.000 1.235 145 S HN 0.754 nan 8.310 nan 0.000 0.512 146 K N 0.408 120.981 120.400 0.288 0.000 2.432 146 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 146 K C 0.219 176.955 176.600 0.227 0.000 1.038 146 K CA 0.861 57.297 56.287 0.248 0.000 0.986 146 K CB -0.514 32.096 32.500 0.183 0.000 0.782 146 K HN 0.492 nan 8.250 nan 0.000 0.485 147 N N -0.802 118.062 118.700 0.274 0.000 2.825 147 N HA 0.145 4.885 4.740 -0.000 0.000 0.253 147 N C -0.367 175.295 175.510 0.253 0.000 1.426 147 N CA -1.084 52.138 53.050 0.286 0.000 0.851 147 N CB 1.147 39.889 38.487 0.425 0.000 1.470 147 N HN -0.263 nan 8.380 nan 0.000 0.517 148 K N -0.368 120.150 120.400 0.198 0.000 2.032 148 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 148 K C 1.405 178.013 176.600 0.013 0.000 1.048 148 K CA 1.937 58.249 56.287 0.041 0.000 0.927 148 K CB -0.509 31.802 32.500 -0.316 0.000 0.712 148 K HN 0.352 nan 8.250 nan 0.000 0.441 149 V N 0.889 120.730 119.914 -0.123 0.000 2.255 149 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 149 V C 2.095 177.986 176.094 -0.338 0.000 1.051 149 V CA 1.890 63.978 62.300 -0.353 0.000 1.018 149 V CB -0.567 30.819 31.823 -0.728 0.000 0.641 149 V HN 0.168 nan 8.190 nan 0.000 0.445 150 F N 0.429 120.328 119.950 -0.085 0.000 2.407 150 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 150 F C 2.299 178.091 175.800 -0.012 0.000 1.097 150 F CA 0.938 58.908 58.000 -0.049 0.000 1.422 150 F CB -0.758 38.226 39.000 -0.027 0.000 1.067 150 F HN 0.075 nan 8.300 nan 0.000 0.539 151 A N -0.183 122.739 122.820 0.170 0.000 1.929 151 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 151 A C 2.229 179.842 177.584 0.049 0.000 1.176 151 A CA 1.618 53.758 52.037 0.172 0.000 0.628 151 A CB -0.561 18.603 19.000 0.273 0.000 0.816 151 A HN 0.329 nan 8.150 nan 0.000 0.444 152 K N -0.153 120.127 120.400 -0.200 0.000 2.057 152 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 152 K C 1.721 178.231 176.600 -0.150 0.000 1.050 152 K CA 1.410 57.395 56.287 -0.505 0.000 0.935 152 K CB -0.311 31.816 32.500 -0.622 0.000 0.715 152 K HN 0.452 nan 8.250 nan 0.000 0.439 153 I N 1.033 121.537 120.570 -0.111 0.000 2.286 153 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 153 I C 2.403 178.542 176.117 0.036 0.000 1.115 153 I CA 1.088 62.360 61.300 -0.048 0.000 1.392 153 I CB -0.336 37.621 38.000 -0.072 0.000 1.065 153 I HN 0.296 nan 8.210 nan 0.000 0.418 154 A N 0.758 123.623 122.820 0.076 0.000 1.877 154 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 154 A C 2.550 180.193 177.584 0.098 0.000 1.186 154 A CA 1.915 54.005 52.037 0.089 0.000 0.620 154 A CB -0.822 18.237 19.000 0.098 0.000 0.822 154 A HN 0.429 nan 8.150 nan 0.000 0.443 155 A N -0.097 122.812 122.820 0.149 0.000 1.898 155 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 155 A C 1.764 179.422 177.584 0.123 0.000 1.181 155 A CA 1.839 53.978 52.037 0.170 0.000 0.620 155 A CB -0.588 18.621 19.000 0.348 0.000 0.819 155 A HN 0.455 nan 8.150 nan 0.000 0.442 156 D N -0.213 120.250 120.400 0.105 0.000 2.123 156 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 156 D C 1.971 178.307 176.300 0.060 0.000 0.992 156 D CA 1.489 55.534 54.000 0.075 0.000 0.833 156 D CB -0.362 40.461 40.800 0.038 0.000 0.954 156 D HN 0.508 nan 8.370 nan 0.000 0.455 157 M N 0.029 119.660 119.600 0.052 0.000 2.229 157 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 157 M C 1.964 178.288 176.300 0.040 0.000 1.063 157 M CA 1.158 56.483 55.300 0.041 0.000 1.114 157 M CB 0.068 32.691 32.600 0.038 0.000 1.387 157 M HN -0.047 nan 8.290 nan 0.000 0.420 158 A N 0.820 123.668 122.820 0.046 0.000 2.238 158 A HA 0.044 4.364 4.320 -0.000 0.000 0.210 158 A C 0.796 178.394 177.584 0.023 0.000 1.179 158 A CA -0.156 51.902 52.037 0.035 0.000 0.827 158 A CB -0.339 18.685 19.000 0.040 0.000 0.856 158 A HN 0.478 nan 8.150 nan 0.000 0.488 159 K N 1.089 121.513 120.400 0.041 0.000 2.219 159 K HA 0.450 4.770 4.320 -0.000 0.000 0.258 159 K C -2.588 174.004 176.600 -0.013 0.000 1.008 159 K CA -1.316 54.990 56.287 0.033 0.000 0.928 159 K CB 0.253 32.813 32.500 0.100 0.000 0.983 159 K HN 0.049 nan 8.250 nan 0.000 0.484 160 P HA 0.052 nan 4.420 nan 0.000 0.281 160 P C -0.763 176.472 177.300 -0.108 0.000 1.281 160 P CA -0.589 62.409 63.100 -0.171 0.000 0.811 160 P CB 0.292 31.632 31.700 -0.601 0.000 1.154 161 N N -1.123 117.545 118.700 -0.053 0.000 2.702 161 N HA -0.154 4.586 4.740 -0.000 0.000 0.261 161 N C -0.018 175.468 175.510 -0.040 0.000 0.965 161 N CA 1.238 54.265 53.050 -0.038 0.000 0.795 161 N CB -1.269 37.194 38.487 -0.040 0.000 0.909 161 N HN 0.748 nan 8.380 nan 0.000 0.546 162 G N -0.359 108.423 108.800 -0.030 0.000 3.211 162 G HA2 0.817 4.777 3.960 -0.000 0.000 0.262 162 G HA3 0.817 4.777 3.960 -0.000 0.000 0.262 162 G C -0.911 173.973 174.900 -0.025 0.000 1.352 162 G CA -0.457 44.631 45.100 -0.019 0.000 1.004 162 G HN 0.488 nan 8.290 nan 0.000 0.559 163 I N -0.549 120.020 120.570 -0.001 0.000 2.715 163 I HA 0.588 4.758 4.170 -0.000 0.000 0.288 163 I C -1.763 174.406 176.117 0.086 0.000 1.371 163 I CA -0.738 60.557 61.300 -0.010 0.000 1.056 163 I CB 2.002 39.917 38.000 -0.142 0.000 1.339 163 I HN 0.610 nan 8.210 nan 0.000 0.425 164 K N 6.365 126.820 120.400 0.091 0.000 2.523 164 K HA 0.715 5.035 4.320 -0.000 0.000 0.257 164 K C -2.207 174.444 176.600 0.084 0.000 0.932 164 K CA -0.607 55.746 56.287 0.110 0.000 0.812 164 K CB 2.536 35.075 32.500 0.066 0.000 1.326 164 K HN 0.383 nan 8.250 nan 0.000 0.433 165 V N 4.962 124.904 119.914 0.045 0.000 2.459 165 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 165 V C -0.272 175.715 176.094 -0.178 0.000 1.029 165 V CA -0.718 61.527 62.300 -0.091 0.000 0.874 165 V CB 1.541 33.280 31.823 -0.141 0.000 0.985 165 V HN 0.674 nan 8.190 nan 0.000 0.438 166 I N 4.703 125.130 120.570 -0.237 0.000 2.412 166 I HA 0.260 4.430 4.170 -0.000 0.000 0.279 166 I C 0.088 175.989 176.117 -0.360 0.000 1.063 166 I CA -0.606 60.571 61.300 -0.204 0.000 1.193 166 I CB 1.068 39.026 38.000 -0.070 0.000 1.370 166 I HN 0.791 nan 8.210 nan 0.000 0.479 167 D N 3.342 123.508 120.400 -0.389 0.000 2.372 167 D HA -0.024 4.616 4.640 -0.000 0.000 0.243 167 D C 0.769 177.015 176.300 -0.090 0.000 1.297 167 D CA -0.254 53.565 54.000 -0.303 0.000 0.958 167 D CB 0.857 41.592 40.800 -0.108 0.000 1.114 167 D HN 0.265 nan 8.370 nan 0.000 0.496 168 D N -0.843 119.597 120.400 0.066 0.000 2.149 168 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 168 D C 1.551 177.814 176.300 -0.062 0.000 0.990 168 D CA 1.214 55.215 54.000 0.001 0.000 0.839 168 D CB -0.155 40.673 40.800 0.048 0.000 0.948 168 D HN 0.736 nan 8.370 nan 0.000 0.460 169 E N 0.821 120.995 120.200 -0.043 0.000 2.028 169 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 169 E C 1.966 178.515 176.600 -0.085 0.000 0.988 169 E CA 0.874 57.241 56.400 -0.054 0.000 0.799 169 E CB 0.019 29.698 29.700 -0.034 0.000 0.755 169 E HN 0.219 nan 8.360 nan 0.000 0.447 170 E N -0.071 120.071 120.200 -0.097 0.000 2.209 170 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 170 E C 2.027 178.530 176.600 -0.161 0.000 0.993 170 E CA 1.051 57.388 56.400 -0.104 0.000 0.819 170 E CB 0.150 29.792 29.700 -0.096 0.000 0.745 170 E HN 0.168 nan 8.360 nan 0.000 0.477 171 V N 1.089 120.847 119.914 -0.259 0.000 2.343 171 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 171 V C 2.143 178.039 176.094 -0.331 0.000 1.051 171 V CA 2.108 64.105 62.300 -0.506 0.000 1.036 171 V CB -0.335 31.106 31.823 -0.637 0.000 0.654 171 V HN 0.255 nan 8.190 nan 0.000 0.451 172 K N -0.366 119.918 120.400 -0.193 0.000 2.148 172 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 172 K C 2.350 178.906 176.600 -0.074 0.000 1.050 172 K CA 1.300 57.521 56.287 -0.111 0.000 0.942 172 K CB -0.198 32.258 32.500 -0.074 0.000 0.724 172 K HN 0.326 nan 8.250 nan 0.000 0.446 173 R N 1.255 121.711 120.500 -0.074 0.000 2.062 173 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 173 R C 2.161 178.448 176.300 -0.022 0.000 1.128 173 R CA 0.984 57.059 56.100 -0.041 0.000 0.960 173 R CB -0.188 30.089 30.300 -0.039 0.000 0.855 173 R HN 0.103 nan 8.270 nan 0.000 0.432 174 L N 0.669 121.878 121.223 -0.023 0.000 2.127 174 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 174 L C 2.408 179.325 176.870 0.078 0.000 1.089 174 L CA 1.137 56.005 54.840 0.048 0.000 0.757 174 L CB -0.356 41.781 42.059 0.130 0.000 0.899 174 L HN 0.309 nan 8.230 nan 0.000 0.434 175 I N -0.510 120.091 120.570 0.052 0.000 2.423 175 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 175 I C 2.620 178.756 176.117 0.033 0.000 1.151 175 I CA 1.297 62.638 61.300 0.069 0.000 1.421 175 I CB -0.180 37.840 38.000 0.034 0.000 1.079 175 I HN 0.251 nan 8.210 nan 0.000 0.431 176 R N 0.072 120.581 120.500 0.015 0.000 2.156 176 R HA 0.018 4.358 4.340 -0.000 0.000 0.207 176 R C 1.704 178.009 176.300 0.008 0.000 1.040 176 R CA 0.758 56.862 56.100 0.007 0.000 1.013 176 R CB 0.119 30.419 30.300 -0.001 0.000 0.931 176 R HN 0.423 nan 8.270 nan 0.000 0.465 177 E N 0.347 120.554 120.200 0.012 0.000 2.372 177 E HA 0.032 4.382 4.350 -0.000 0.000 0.201 177 E C -0.045 176.563 176.600 0.014 0.000 0.938 177 E CA -0.321 56.085 56.400 0.010 0.000 0.944 177 E CB 0.288 29.991 29.700 0.006 0.000 0.937 177 E HN -0.042 nan 8.360 nan 0.000 0.495 178 L N 3.192 124.432 121.223 0.027 0.000 2.499 178 L HA 0.010 4.349 4.340 -0.000 0.000 0.273 178 L C -0.029 176.845 176.870 0.007 0.000 1.195 178 L CA 0.176 55.031 54.840 0.025 0.000 0.882 178 L CB 0.352 42.441 42.059 0.050 0.000 1.133 178 L HN -0.115 nan 8.230 nan 0.000 0.483 179 D N 4.251 124.651 120.400 -0.001 0.000 2.434 179 D HA -0.109 4.531 4.640 -0.000 0.000 0.252 179 D C 1.306 177.596 176.300 -0.017 0.000 1.185 179 D CA 0.420 54.415 54.000 -0.008 0.000 0.886 179 D CB 0.507 41.303 40.800 -0.008 0.000 1.148 179 D HN 0.692 nan 8.370 nan 0.000 0.483 180 I N 3.718 124.276 120.570 -0.020 0.000 2.423 180 I HA -0.282 3.888 4.170 -0.000 0.000 0.254 180 I C 1.924 178.021 176.117 -0.032 0.000 1.151 180 I CA 1.146 62.427 61.300 -0.032 0.000 1.421 180 I CB 0.149 38.133 38.000 -0.028 0.000 1.079 180 I HN 0.534 nan 8.210 nan 0.000 0.431 181 A N -0.409 122.397 122.820 -0.023 0.000 2.172 181 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 181 A C 1.688 179.256 177.584 -0.027 0.000 1.154 181 A CA 1.526 53.550 52.037 -0.021 0.000 0.701 181 A CB -0.427 18.563 19.000 -0.016 0.000 0.789 181 A HN 0.459 nan 8.150 nan 0.000 0.465 182 D N -0.416 119.964 120.400 -0.033 0.000 2.339 182 D HA 0.122 4.762 4.640 -0.000 0.000 0.217 182 D C -0.001 176.258 176.300 -0.068 0.000 1.050 182 D CA 0.205 54.181 54.000 -0.040 0.000 0.856 182 D CB 0.325 41.107 40.800 -0.030 0.000 0.922 182 D HN 0.162 nan 8.370 nan 0.000 0.518 183 V N 2.733 122.599 119.914 -0.079 0.000 2.530 183 V HA 0.113 4.233 4.120 -0.000 0.000 0.282 183 V C -2.008 174.047 176.094 -0.064 0.000 1.048 183 V CA -1.421 60.806 62.300 -0.122 0.000 0.997 183 V CB 1.104 32.842 31.823 -0.142 0.000 0.987 183 V HN -0.118 nan 8.190 nan 0.000 0.477 184 P HA 0.190 nan 4.420 nan 0.000 0.262 184 P C 0.908 178.214 177.300 0.009 0.000 1.182 184 P CA 1.459 64.530 63.100 -0.048 0.000 0.761 184 P CB 0.498 32.145 31.700 -0.088 0.000 0.795 185 G N 2.778 111.557 108.800 -0.035 0.000 2.194 185 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 185 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 185 G C 0.039 174.929 174.900 -0.017 0.000 0.987 185 G CA -0.526 44.536 45.100 -0.063 0.000 0.635 185 G HN 0.470 nan 8.290 nan 0.000 0.520 186 I N 2.691 123.266 120.570 0.008 0.000 2.307 186 I HA 0.521 4.691 4.170 -0.000 0.000 0.287 186 I C 1.264 177.374 176.117 -0.012 0.000 1.054 186 I CA -0.281 61.023 61.300 0.007 0.000 1.218 186 I CB 0.116 38.123 38.000 0.010 0.000 1.398 186 I HN 0.158 nan 8.210 nan 0.000 0.475 187 G N 4.828 113.619 108.800 -0.016 0.000 2.532 187 G HA2 0.177 4.137 3.960 -0.000 0.000 0.291 187 G HA3 0.177 4.137 3.960 -0.000 0.000 0.291 187 G C 0.870 175.761 174.900 -0.016 0.000 1.349 187 G CA -0.379 44.710 45.100 -0.019 0.000 1.038 187 G HN 0.509 nan 8.290 nan 0.000 0.518 188 N N -0.609 118.082 118.700 -0.016 0.000 2.104 188 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 188 N C 2.272 177.774 175.510 -0.014 0.000 1.024 188 N CA 0.925 53.967 53.050 -0.014 0.000 0.853 188 N CB -0.145 38.334 38.487 -0.013 0.000 1.008 188 N HN 0.462 nan 8.380 nan 0.000 0.424 189 I N 0.839 121.400 120.570 -0.015 0.000 2.179 189 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 189 I C 1.951 178.059 176.117 -0.016 0.000 1.088 189 I CA 1.093 62.384 61.300 -0.016 0.000 1.357 189 I CB -0.531 37.459 38.000 -0.017 0.000 1.051 189 I HN 0.108 nan 8.210 nan 0.000 0.409 190 T N 0.832 115.377 114.554 -0.015 0.000 2.777 190 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 190 T C 2.117 176.809 174.700 -0.012 0.000 1.040 190 T CA 1.273 63.365 62.100 -0.013 0.000 1.141 190 T CB -0.330 68.533 68.868 -0.008 0.000 0.868 190 T HN 0.449 nan 8.240 nan 0.000 0.444 191 A N 1.582 124.395 122.820 -0.012 0.000 1.917 191 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 191 A C 2.231 179.808 177.584 -0.013 0.000 1.182 191 A CA 2.059 54.089 52.037 -0.012 0.000 0.633 191 A CB -0.639 18.354 19.000 -0.013 0.000 0.819 191 A HN 0.426 nan 8.150 nan 0.000 0.448 192 E N 0.058 120.250 120.200 -0.013 0.000 2.072 192 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 192 E C 1.975 178.566 176.600 -0.015 0.000 0.985 192 E CA 1.633 58.025 56.400 -0.013 0.000 0.801 192 E CB -0.201 29.492 29.700 -0.013 0.000 0.750 192 E HN 0.642 nan 8.360 nan 0.000 0.452 193 K N -0.258 120.132 120.400 -0.017 0.000 2.057 193 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 193 K C 2.188 178.775 176.600 -0.021 0.000 1.049 193 K CA 1.281 57.556 56.287 -0.020 0.000 0.931 193 K CB -0.189 32.297 32.500 -0.023 0.000 0.714 193 K HN 0.172 nan 8.250 nan 0.000 0.440 194 L N 0.965 122.176 121.223 -0.019 0.000 2.093 194 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 194 L C 2.549 179.409 176.870 -0.016 0.000 1.085 194 L CA 1.101 55.930 54.840 -0.019 0.000 0.755 194 L CB -0.321 41.727 42.059 -0.017 0.000 0.904 194 L HN 0.155 nan 8.230 nan 0.000 0.435 195 K N 0.728 121.119 120.400 -0.014 0.000 2.057 195 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 195 K C 2.095 178.688 176.600 -0.012 0.000 1.049 195 K CA 1.405 57.685 56.287 -0.012 0.000 0.931 195 K CB 0.070 32.563 32.500 -0.011 0.000 0.714 195 K HN 0.171 nan 8.250 nan 0.000 0.440 196 K N 0.286 120.678 120.400 -0.014 0.000 2.209 196 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 196 K C 1.673 178.265 176.600 -0.014 0.000 1.048 196 K CA 0.935 57.214 56.287 -0.013 0.000 0.940 196 K CB 0.030 32.521 32.500 -0.015 0.000 0.729 196 K HN 0.229 nan 8.250 nan 0.000 0.451 197 L N -0.490 120.724 121.223 -0.016 0.000 2.592 197 L HA 0.123 4.463 4.340 -0.000 0.000 0.227 197 L C 0.980 177.842 176.870 -0.013 0.000 1.127 197 L CA 0.163 54.993 54.840 -0.017 0.000 0.884 197 L CB 0.233 42.278 42.059 -0.022 0.000 1.065 197 L HN 0.369 nan 8.230 nan 0.000 0.457 198 G N 1.122 109.915 108.800 -0.011 0.000 2.143 198 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 198 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 198 G C 0.172 175.067 174.900 -0.008 0.000 0.991 198 G CA -0.176 44.919 45.100 -0.009 0.000 0.689 198 G HN 0.311 nan 8.290 nan 0.000 0.522 199 I N 1.062 121.626 120.570 -0.011 0.000 2.297 199 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 199 I C 0.699 176.809 176.117 -0.011 0.000 1.033 199 I CA -0.622 60.671 61.300 -0.011 0.000 1.253 199 I CB 0.923 38.914 38.000 -0.014 0.000 1.396 199 I HN 0.020 nan 8.210 nan 0.000 0.476 200 N N 4.971 123.666 118.700 -0.009 0.000 2.273 200 N HA 0.153 4.893 4.740 -0.000 0.000 0.192 200 N C -0.055 175.450 175.510 -0.009 0.000 1.132 200 N CA 0.202 53.247 53.050 -0.009 0.000 0.887 200 N CB 0.952 39.435 38.487 -0.007 0.000 1.048 200 N HN 0.465 nan 8.380 nan 0.000 0.490 201 K N 0.373 120.769 120.400 -0.008 0.000 2.482 201 K HA 0.367 4.687 4.320 -0.000 0.000 0.257 201 K C 1.109 177.704 176.600 -0.008 0.000 0.969 201 K CA -0.629 55.654 56.287 -0.005 0.000 0.842 201 K CB 1.667 34.167 32.500 0.001 0.000 1.359 201 K HN -0.195 nan 8.250 nan 0.000 0.441 202 L N 0.767 121.986 121.223 -0.007 0.000 2.042 202 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 202 L C 2.303 179.172 176.870 -0.001 0.000 1.076 202 L CA 1.213 56.045 54.840 -0.013 0.000 0.749 202 L CB -0.353 41.704 42.059 -0.002 0.000 0.893 202 L HN 0.450 nan 8.230 nan 0.000 0.432 203 V N 0.124 120.042 119.914 0.008 0.000 2.568 203 V HA -0.303 3.817 4.120 -0.000 0.000 0.253 203 V C 1.910 178.008 176.094 0.008 0.000 1.072 203 V CA 2.134 64.439 62.300 0.009 0.000 1.084 203 V CB -0.420 31.407 31.823 0.008 0.000 0.676 203 V HN 0.484 nan 8.190 nan 0.000 0.469 204 D N 0.141 120.543 120.400 0.003 0.000 2.263 204 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 204 D C 2.231 178.534 176.300 0.006 0.000 0.971 204 D CA 1.795 55.797 54.000 0.003 0.000 0.867 204 D CB -0.385 40.413 40.800 -0.002 0.000 0.929 204 D HN 0.734 nan 8.370 nan 0.000 0.492 205 T N -1.686 112.872 114.554 0.006 0.000 3.072 205 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 205 T C 2.047 176.768 174.700 0.035 0.000 1.127 205 T CA 0.291 62.400 62.100 0.014 0.000 1.107 205 T CB -0.267 68.606 68.868 0.009 0.000 0.910 205 T HN 0.147 nan 8.240 nan 0.000 0.513 206 L N 1.560 122.802 121.223 0.031 0.000 2.375 206 L HA 0.147 4.487 4.340 -0.000 0.000 0.215 206 L C 2.664 179.556 176.870 0.037 0.000 1.108 206 L CA 0.909 55.773 54.840 0.040 0.000 0.830 206 L CB -0.319 41.757 42.059 0.029 0.000 0.959 206 L HN 0.405 nan 8.230 nan 0.000 0.457 207 S N -0.985 114.731 115.700 0.027 0.000 2.575 207 S HA 0.185 4.655 4.470 -0.000 0.000 0.215 207 S C 0.538 175.153 174.600 0.024 0.000 0.966 207 S CA -0.356 57.857 58.200 0.023 0.000 0.911 207 S CB -0.063 63.145 63.200 0.014 0.000 0.780 207 S HN 0.259 nan 8.310 nan 0.000 0.514 208 I N 1.663 122.250 120.570 0.029 0.000 2.498 208 I HA 0.334 4.504 4.170 -0.000 0.000 0.301 208 I C 0.012 176.156 176.117 0.046 0.000 0.984 208 I CA -0.896 60.418 61.300 0.024 0.000 1.204 208 I CB 1.707 39.710 38.000 0.005 0.000 1.362 208 I HN 0.130 nan 8.210 nan 0.000 0.471 209 E N 4.863 125.086 120.200 0.038 0.000 2.493 209 E HA -0.123 4.227 4.350 -0.000 0.000 0.255 209 E C 0.323 176.971 176.600 0.080 0.000 0.999 209 E CA 0.226 56.664 56.400 0.064 0.000 0.934 209 E CB 0.532 30.256 29.700 0.039 0.000 0.940 209 E HN 0.557 nan 8.360 nan 0.000 0.473 210 F N 5.033 124.986 119.950 0.005 0.000 2.043 210 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 210 F C 1.399 177.204 175.800 0.008 0.000 1.121 210 F CA 2.385 60.390 58.000 0.007 0.000 1.199 210 F CB -0.073 38.932 39.000 0.009 0.000 0.968 210 F HN 0.605 nan 8.300 nan 0.000 0.478 211 D N -0.171 120.268 120.400 0.064 0.000 2.265 211 D HA -0.188 4.452 4.640 -0.000 0.000 0.208 211 D C 2.104 178.333 176.300 -0.118 0.000 0.977 211 D CA 1.203 55.179 54.000 -0.040 0.000 0.871 211 D CB -0.252 40.602 40.800 0.090 0.000 0.925 211 D HN 0.367 nan 8.370 nan 0.000 0.485 212 K N -0.095 120.248 120.400 -0.096 0.000 2.098 212 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 212 K C 1.882 178.404 176.600 -0.131 0.000 1.051 212 K CA 0.293 56.530 56.287 -0.083 0.000 0.957 212 K CB -0.015 32.459 32.500 -0.042 0.000 0.738 212 K HN 0.038 nan 8.250 nan 0.000 0.447 213 L N 2.113 123.223 121.223 -0.190 0.000 2.027 213 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 213 L C 2.254 178.962 176.870 -0.270 0.000 1.074 213 L CA 1.892 56.610 54.840 -0.204 0.000 0.745 213 L CB -0.628 41.301 42.059 -0.217 0.000 0.898 213 L HN 0.109 nan 8.230 nan 0.000 0.433 214 K N -0.745 119.371 120.400 -0.473 0.000 2.044 214 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 214 K C 1.963 178.442 176.600 -0.200 0.000 1.049 214 K CA 1.647 57.681 56.287 -0.422 0.000 0.927 214 K CB -0.760 31.379 32.500 -0.602 0.000 0.713 214 K HN 0.505 nan 8.250 nan 0.000 0.443 215 G N 0.820 109.524 108.800 -0.160 0.000 2.448 215 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 215 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 215 G C 1.330 176.186 174.900 -0.074 0.000 1.127 215 G CA 0.979 46.026 45.100 -0.088 0.000 0.766 215 G HN 0.337 nan 8.290 nan 0.000 0.552 216 M N 0.647 120.195 119.600 -0.086 0.000 2.357 216 M HA 0.283 4.763 4.480 -0.000 0.000 0.266 216 M C 2.004 178.269 176.300 -0.057 0.000 1.095 216 M CA 0.985 56.247 55.300 -0.064 0.000 1.156 216 M CB -0.017 32.547 32.600 -0.061 0.000 1.365 216 M HN 0.351 nan 8.290 nan 0.000 0.447 217 I N -3.093 117.434 120.570 -0.071 0.000 4.240 217 I HA 0.608 4.778 4.170 -0.000 0.000 0.331 217 I C 0.500 176.588 176.117 -0.047 0.000 1.381 217 I CA -0.027 61.242 61.300 -0.051 0.000 1.136 217 I CB -0.044 37.932 38.000 -0.040 0.000 1.137 217 I HN 0.295 nan 8.210 nan 0.000 0.411 218 G N 2.316 111.078 108.800 -0.063 0.000 2.712 218 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 218 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 218 G C 0.068 174.940 174.900 -0.047 0.000 1.181 218 G CA 0.125 45.198 45.100 -0.045 0.000 0.762 218 G HN 0.499 nan 8.290 nan 0.000 0.641 219 E N 0.668 120.861 120.200 -0.013 0.000 2.058 219 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 219 E C 2.782 179.440 176.600 0.098 0.000 0.997 219 E CA 2.266 58.697 56.400 0.051 0.000 0.801 219 E CB -0.207 29.555 29.700 0.103 0.000 0.746 219 E HN 1.187 nan 8.360 nan 0.000 0.450 220 A N 0.810 123.669 122.820 0.066 0.000 1.902 220 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 220 A C 2.113 179.757 177.584 0.100 0.000 1.181 220 A CA 1.825 53.906 52.037 0.073 0.000 0.623 220 A CB -0.398 18.616 19.000 0.023 0.000 0.818 220 A HN 0.150 nan 8.150 nan 0.000 0.443 221 K N -0.548 119.893 120.400 0.068 0.000 2.103 221 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 221 K C 2.209 178.899 176.600 0.149 0.000 1.052 221 K CA 1.018 57.373 56.287 0.114 0.000 0.945 221 K CB -0.277 32.255 32.500 0.052 0.000 0.722 221 K HN 0.414 nan 8.250 nan 0.000 0.443 222 A N 1.331 124.190 122.820 0.066 0.000 1.858 222 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 222 A C 1.830 179.522 177.584 0.180 0.000 1.190 222 A CA 1.690 53.748 52.037 0.035 0.000 0.617 222 A CB -0.375 18.508 19.000 -0.195 0.000 0.827 222 A HN 0.204 nan 8.150 nan 0.000 0.443 223 K N -1.721 118.838 120.400 0.266 0.000 2.103 223 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 223 K C 1.964 178.711 176.600 0.245 0.000 1.048 223 K CA 1.740 58.202 56.287 0.291 0.000 0.930 223 K CB -0.386 32.264 32.500 0.250 0.000 0.716 223 K HN 0.640 nan 8.250 nan 0.000 0.444 224 Y N 1.744 122.107 120.300 0.106 0.000 2.114 224 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 224 Y C 1.763 177.706 175.900 0.072 0.000 1.143 224 Y CA 1.360 59.520 58.100 0.100 0.000 1.135 224 Y CB -0.405 38.089 38.460 0.056 0.000 0.980 224 Y HN -0.094 nan 8.280 nan 0.000 0.499 225 L N -0.341 120.821 121.223 -0.101 0.000 2.046 225 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 225 L C 2.523 179.329 176.870 -0.108 0.000 1.077 225 L CA 1.504 56.207 54.840 -0.228 0.000 0.747 225 L CB -0.606 41.406 42.059 -0.078 0.000 0.896 225 L HN 0.282 nan 8.230 nan 0.000 0.432 226 I N -0.167 120.411 120.570 0.012 0.000 2.179 226 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 226 I C 2.835 178.978 176.117 0.043 0.000 1.088 226 I CA 1.675 63.007 61.300 0.054 0.000 1.357 226 I CB -0.360 37.720 38.000 0.134 0.000 1.051 226 I HN 0.367 nan 8.210 nan 0.000 0.409 227 S N 1.184 116.922 115.700 0.063 0.000 2.400 227 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 227 S C 1.980 176.636 174.600 0.094 0.000 1.025 227 S CA 1.037 59.294 58.200 0.094 0.000 0.993 227 S CB -0.807 62.488 63.200 0.158 0.000 0.808 227 S HN 0.412 nan 8.310 nan 0.000 0.478 228 L N 1.096 122.313 121.223 -0.009 0.000 2.072 228 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 228 L C 3.215 180.121 176.870 0.061 0.000 1.079 228 L CA 1.061 55.892 54.840 -0.016 0.000 0.752 228 L CB -0.817 41.062 42.059 -0.300 0.000 0.906 228 L HN 0.467 nan 8.230 nan 0.000 0.436 229 A N 0.193 123.021 122.820 0.012 0.000 1.933 229 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 229 A C 2.267 179.874 177.584 0.038 0.000 1.175 229 A CA 1.433 53.488 52.037 0.029 0.000 0.628 229 A CB -0.457 18.552 19.000 0.014 0.000 0.814 229 A HN 0.340 nan 8.150 nan 0.000 0.444 230 R N -1.105 119.420 120.500 0.042 0.000 2.323 230 R HA -0.008 4.332 4.340 -0.000 0.000 0.198 230 R C 0.147 176.473 176.300 0.044 0.000 0.988 230 R CA 0.584 56.707 56.100 0.038 0.000 1.041 230 R CB -0.071 30.251 30.300 0.037 0.000 0.926 230 R HN 0.471 nan 8.270 nan 0.000 0.476 231 D N 1.048 121.489 120.400 0.068 0.000 2.837 231 D HA -0.184 4.456 4.640 -0.000 0.000 0.230 231 D C -0.378 175.975 176.300 0.089 0.000 1.152 231 D CA 0.988 55.035 54.000 0.077 0.000 0.736 231 D CB -0.977 39.833 40.800 0.017 0.000 1.084 231 D HN 0.460 nan 8.370 nan 0.000 0.429 232 E N -0.704 119.559 120.200 0.104 0.000 2.548 232 E HA 0.051 4.401 4.350 -0.000 0.000 0.206 232 E C -0.045 176.621 176.600 0.110 0.000 1.005 232 E CA -0.459 55.991 56.400 0.082 0.000 0.951 232 E CB 0.461 30.191 29.700 0.050 0.000 1.035 232 E HN 0.454 nan 8.360 nan 0.000 0.470 233 Y N 1.642 121.970 120.300 0.047 0.000 2.393 233 Y HA 0.198 4.748 4.550 -0.000 0.000 0.338 233 Y C -0.388 175.547 175.900 0.058 0.000 1.029 233 Y CA -0.117 58.014 58.100 0.051 0.000 1.239 233 Y CB 0.464 38.952 38.460 0.047 0.000 1.170 233 Y HN -0.146 nan 8.280 nan 0.000 0.515 234 N N 5.809 124.253 118.700 -0.428 0.000 2.716 234 N HA 0.046 4.786 4.740 -0.000 0.000 0.245 234 N C -1.502 173.768 175.510 -0.400 0.000 1.495 234 N CA -0.422 52.465 53.050 -0.272 0.000 0.759 234 N CB 0.795 39.223 38.487 -0.100 0.000 1.261 234 N HN 0.674 nan 8.380 nan 0.000 0.515 235 E N 1.949 121.785 120.200 -0.608 0.000 2.289 235 E HA 0.266 4.616 4.350 -0.000 0.000 0.278 235 E C -1.956 174.547 176.600 -0.162 0.000 1.032 235 E CA -1.361 54.821 56.400 -0.364 0.000 0.854 235 E CB 1.356 30.868 29.700 -0.313 0.000 1.046 235 E HN 0.287 nan 8.360 nan 0.000 0.409 236 P HA 0.196 nan 4.420 nan 0.000 0.274 236 P C -0.198 177.071 177.300 -0.052 0.000 1.231 236 P CA -0.538 62.525 63.100 -0.061 0.000 0.790 236 P CB 0.747 32.420 31.700 -0.046 0.000 0.951 237 I N 2.871 123.431 120.570 -0.017 0.000 2.421 237 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 237 I C 1.403 177.529 176.117 0.014 0.000 1.089 237 I CA 0.362 61.665 61.300 0.004 0.000 1.354 237 I CB -0.485 37.552 38.000 0.062 0.000 1.413 237 I HN 0.327 nan 8.210 nan 0.000 0.513 238 R N 2.962 123.467 120.500 0.008 0.000 2.803 238 R HA 0.663 5.003 4.340 -0.000 0.000 0.276 238 R C -0.816 175.503 176.300 0.033 0.000 0.978 238 R CA -0.773 55.336 56.100 0.016 0.000 0.939 238 R CB 0.817 31.117 30.300 -0.000 0.000 1.179 238 R HN 0.318 nan 8.270 nan 0.000 0.472 239 T N 2.713 117.288 114.554 0.034 0.000 2.834 239 T HA 0.168 4.518 4.350 -0.000 0.000 0.298 239 T C 0.125 174.849 174.700 0.039 0.000 0.966 239 T CA -0.227 61.898 62.100 0.041 0.000 1.141 239 T CB 0.283 69.172 68.868 0.036 0.000 0.905 239 T HN 0.287 nan 8.240 nan 0.000 0.535 240 R N 1.988 122.516 120.500 0.047 0.000 2.410 240 R HA 0.523 4.863 4.340 -0.000 0.000 0.288 240 R C -0.751 175.577 176.300 0.046 0.000 1.051 240 R CA -0.624 55.503 56.100 0.045 0.000 1.021 240 R CB 0.912 31.244 30.300 0.054 0.000 1.032 240 R HN 0.345 nan 8.270 nan 0.000 0.481 241 V N 3.470 123.414 119.914 0.050 0.000 2.448 241 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 241 V C 0.411 176.557 176.094 0.086 0.000 1.025 241 V CA -0.916 61.421 62.300 0.062 0.000 0.859 241 V CB 1.531 33.393 31.823 0.065 0.000 0.988 241 V HN 0.678 nan 8.190 nan 0.000 0.431 242 R N 2.878 123.435 120.500 0.096 0.000 2.585 242 R HA 0.126 4.466 4.340 -0.000 0.000 0.275 242 R C 0.667 177.125 176.300 0.263 0.000 1.018 242 R CA 0.448 56.633 56.100 0.141 0.000 1.072 242 R CB 0.485 30.849 30.300 0.105 0.000 0.953 242 R HN 0.691 nan 8.270 nan 0.000 0.419 243 K N 0.577 121.114 120.400 0.228 0.000 2.402 243 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 243 K C -0.424 176.203 176.600 0.045 0.000 1.077 243 K CA 0.096 56.481 56.287 0.163 0.000 1.051 243 K CB 1.029 33.550 32.500 0.036 0.000 0.907 243 K HN 0.656 nan 8.250 nan 0.000 0.554 244 S N 0.119 115.947 115.700 0.213 0.000 2.547 244 S HA 0.594 5.064 4.470 -0.000 0.000 0.270 244 S C -1.147 173.636 174.600 0.305 0.000 1.150 244 S CA -0.955 57.349 58.200 0.174 0.000 0.850 244 S CB 1.489 64.693 63.200 0.007 0.000 1.118 244 S HN 0.061 nan 8.310 nan 0.000 0.461 245 I N 1.176 121.958 120.570 0.352 0.000 2.656 245 I HA 0.762 4.932 4.170 -0.000 0.000 0.292 245 I C 0.326 176.598 176.117 0.257 0.000 1.144 245 I CA -0.460 60.998 61.300 0.263 0.000 1.038 245 I CB 2.300 40.439 38.000 0.232 0.000 1.244 245 I HN 1.099 nan 8.210 nan 0.000 0.420 246 G N 3.736 112.642 108.800 0.178 0.000 2.619 246 G HA2 0.785 4.745 3.960 -0.000 0.000 0.305 246 G HA3 0.785 4.745 3.960 -0.000 0.000 0.305 246 G C -1.977 173.003 174.900 0.133 0.000 1.330 246 G CA -0.654 44.539 45.100 0.155 0.000 0.789 246 G HN 0.529 nan 8.290 nan 0.000 0.487 247 R N -0.901 119.664 120.500 0.108 0.000 2.536 247 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 247 R C -1.887 174.455 176.300 0.069 0.000 1.113 247 R CA -0.501 55.660 56.100 0.103 0.000 0.948 247 R CB 1.141 31.525 30.300 0.140 0.000 1.237 247 R HN 0.507 nan 8.270 nan 0.000 0.441 248 I N 5.345 125.947 120.570 0.054 0.000 2.498 248 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 248 I C -0.429 175.708 176.117 0.033 0.000 1.032 248 I CA -1.293 60.025 61.300 0.029 0.000 1.073 248 I CB 2.131 40.137 38.000 0.009 0.000 1.251 248 I HN 0.504 nan 8.210 nan 0.000 0.426 249 V N 1.325 121.255 119.914 0.026 0.000 2.769 249 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 249 V C -0.063 175.995 176.094 -0.061 0.000 1.061 249 V CA -0.437 61.880 62.300 0.027 0.000 0.931 249 V CB 1.653 33.544 31.823 0.115 0.000 1.010 249 V HN 0.683 nan 8.190 nan 0.000 0.433 250 T N 5.969 120.485 114.554 -0.064 0.000 2.780 250 T HA 0.507 4.857 4.350 -0.000 0.000 0.294 250 T C 0.076 174.612 174.700 -0.273 0.000 0.949 250 T CA -0.109 61.910 62.100 -0.135 0.000 1.074 250 T CB 0.598 69.421 68.868 -0.075 0.000 0.910 250 T HN 0.704 nan 8.240 nan 0.000 0.501 251 M N 2.903 122.212 119.600 -0.486 0.000 2.288 251 M HA 0.293 4.773 4.480 -0.000 0.000 0.334 251 M C 1.602 177.747 176.300 -0.258 0.000 1.150 251 M CA -0.872 53.910 55.300 -0.864 0.000 1.118 251 M CB 0.863 32.881 32.600 -0.970 0.000 1.501 251 M HN 0.424 nan 8.290 nan 0.000 0.462 252 K N 1.412 121.807 120.400 -0.009 0.000 2.127 252 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 252 K C 0.327 176.957 176.600 0.049 0.000 1.047 252 K CA 1.550 57.891 56.287 0.089 0.000 0.927 252 K CB -0.197 32.410 32.500 0.179 0.000 0.716 252 K HN 0.738 nan 8.250 nan 0.000 0.450 253 R N -0.239 120.270 120.500 0.014 0.000 2.643 253 R HA 0.284 4.624 4.340 -0.000 0.000 0.269 253 R C -0.980 175.307 176.300 -0.022 0.000 1.037 253 R CA -0.820 55.290 56.100 0.016 0.000 0.894 253 R CB 0.407 30.733 30.300 0.044 0.000 1.238 253 R HN -0.268 nan 8.270 nan 0.000 0.459 254 N N 0.867 119.556 118.700 -0.018 0.000 2.374 254 N HA 0.244 4.984 4.740 -0.000 0.000 0.241 254 N C -0.533 174.966 175.510 -0.018 0.000 1.262 254 N CA 0.389 53.421 53.050 -0.030 0.000 0.880 254 N CB 1.009 39.486 38.487 -0.016 0.000 1.105 254 N HN 0.702 nan 8.380 nan 0.000 0.438 255 S N -0.553 115.133 115.700 -0.024 0.000 2.627 255 S HA 0.480 4.950 4.470 -0.000 0.000 0.268 255 S C -1.140 173.453 174.600 -0.012 0.000 1.130 255 S CA -0.904 57.291 58.200 -0.008 0.000 0.819 255 S CB 0.829 64.032 63.200 0.006 0.000 1.100 255 S HN 0.760 nan 8.310 nan 0.000 0.465 256 R N 1.582 122.080 120.500 -0.003 0.000 2.582 256 R HA 0.315 4.655 4.340 -0.000 0.000 0.453 256 R C -0.488 175.813 176.300 0.001 0.000 0.969 256 R CA -0.618 55.479 56.100 -0.005 0.000 1.113 256 R CB -0.393 29.904 30.300 -0.005 0.000 1.507 256 R HN 0.424 nan 8.270 nan 0.000 0.587 257 N N 1.970 120.675 118.700 0.007 0.000 2.439 257 N HA 0.030 4.770 4.740 -0.000 0.000 0.249 257 N C 0.808 176.324 175.510 0.010 0.000 1.003 257 N CA -0.230 52.827 53.050 0.012 0.000 0.942 257 N CB 1.520 40.018 38.487 0.020 0.000 1.115 257 N HN 0.181 nan 8.380 nan 0.000 0.505 258 L N 4.526 125.753 121.223 0.006 0.000 2.021 258 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 258 L C 1.880 178.746 176.870 -0.006 0.000 1.074 258 L CA 1.937 56.776 54.840 -0.002 0.000 0.760 258 L CB -0.324 41.740 42.059 0.008 0.000 0.889 258 L HN 0.577 nan 8.230 nan 0.000 0.433 259 E N -0.418 119.789 120.200 0.013 0.000 2.204 259 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 259 E C 2.161 178.772 176.600 0.018 0.000 0.989 259 E CA 1.077 57.488 56.400 0.019 0.000 0.824 259 E CB -0.111 29.608 29.700 0.032 0.000 0.756 259 E HN 0.669 nan 8.360 nan 0.000 0.477 260 E N 0.129 120.348 120.200 0.032 0.000 2.107 260 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 260 E C 2.117 178.785 176.600 0.113 0.000 0.982 260 E CA 0.409 56.849 56.400 0.066 0.000 0.809 260 E CB 0.081 29.825 29.700 0.072 0.000 0.756 260 E HN 0.222 nan 8.360 nan 0.000 0.459 261 I N 0.724 121.334 120.570 0.067 0.000 2.500 261 I HA -0.205 3.965 4.170 -0.000 0.000 0.252 261 I C 2.267 178.374 176.117 -0.016 0.000 1.142 261 I CA 0.633 61.980 61.300 0.078 0.000 1.451 261 I CB -0.141 37.856 38.000 -0.005 0.000 1.093 261 I HN -0.005 nan 8.210 nan 0.000 0.430 262 K N 0.963 121.265 120.400 -0.164 0.000 2.034 262 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 262 K C -0.343 175.920 176.600 -0.562 0.000 1.051 262 K CA 2.059 58.040 56.287 -0.510 0.000 0.931 262 K CB -1.365 30.899 32.500 -0.394 0.000 0.715 262 K HN 0.252 nan 8.250 nan 0.000 0.446 263 P HA -0.174 nan 4.420 nan 0.000 0.216 263 P C 0.928 178.155 177.300 -0.121 0.000 1.153 263 P CA 1.428 64.460 63.100 -0.113 0.000 0.858 263 P CB -0.063 31.520 31.700 -0.196 0.000 0.789 264 Y N -1.216 119.044 120.300 -0.067 0.000 2.200 264 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 264 Y C 2.304 178.169 175.900 -0.059 0.000 1.137 264 Y CA 0.688 58.765 58.100 -0.038 0.000 1.163 264 Y CB -1.368 37.068 38.460 -0.041 0.000 0.988 264 Y HN -0.130 nan 8.280 nan 0.000 0.518 265 L N -0.750 120.474 121.223 0.001 0.000 1.989 265 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 265 L C 1.919 178.776 176.870 -0.023 0.000 1.071 265 L CA 1.825 56.610 54.840 -0.091 0.000 0.749 265 L CB -1.004 40.888 42.059 -0.278 0.000 0.890 265 L HN 0.080 nan 8.230 nan 0.000 0.431 266 F N -0.052 119.861 119.950 -0.063 0.000 2.216 266 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 266 F C 2.792 178.544 175.800 -0.080 0.000 1.085 266 F CA 1.339 59.216 58.000 -0.204 0.000 1.326 266 F CB -1.041 37.916 39.000 -0.072 0.000 1.027 266 F HN 0.143 nan 8.300 nan 0.000 0.497 267 R N 0.237 120.848 120.500 0.184 0.000 2.075 267 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 267 R C 2.388 178.778 176.300 0.150 0.000 1.126 267 R CA 1.151 57.339 56.100 0.147 0.000 0.963 267 R CB -0.415 29.950 30.300 0.108 0.000 0.858 267 R HN 0.217 nan 8.270 nan 0.000 0.435 268 A N 1.016 123.922 122.820 0.144 0.000 1.908 268 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 268 A C 2.106 179.816 177.584 0.210 0.000 1.181 268 A CA 1.347 53.476 52.037 0.152 0.000 0.627 268 A CB -0.491 18.576 19.000 0.113 0.000 0.818 268 A HN 0.321 nan 8.150 nan 0.000 0.445 269 I N -0.976 119.717 120.570 0.206 0.000 2.179 269 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 269 I C 2.582 178.920 176.117 0.367 0.000 1.088 269 I CA 1.721 63.221 61.300 0.333 0.000 1.357 269 I CB -0.348 37.732 38.000 0.133 0.000 1.051 269 I HN 0.331 nan 8.210 nan 0.000 0.409 270 E N 1.409 121.750 120.200 0.235 0.000 2.049 270 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 270 E C 2.002 178.765 176.600 0.272 0.000 1.007 270 E CA 1.767 58.312 56.400 0.243 0.000 0.809 270 E CB -0.086 29.726 29.700 0.188 0.000 0.749 270 E HN 0.423 nan 8.360 nan 0.000 0.450 271 E N -0.638 119.703 120.200 0.236 0.000 2.150 271 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 271 E C 2.168 178.945 176.600 0.294 0.000 0.985 271 E CA 1.003 57.551 56.400 0.246 0.000 0.814 271 E CB -0.018 29.792 29.700 0.183 0.000 0.752 271 E HN 0.114 nan 8.360 nan 0.000 0.466 272 S N 0.208 116.089 115.700 0.301 0.000 2.368 272 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 272 S C 1.690 176.365 174.600 0.125 0.000 1.030 272 S CA 0.989 59.357 58.200 0.281 0.000 0.999 272 S CB -0.293 63.209 63.200 0.503 0.000 0.844 272 S HN 0.316 nan 8.310 nan 0.000 0.459 273 Y N 0.054 120.410 120.300 0.092 0.000 2.224 273 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 273 Y C 2.311 178.236 175.900 0.041 0.000 1.146 273 Y CA 1.582 59.669 58.100 -0.022 0.000 1.182 273 Y CB -0.484 37.968 38.460 -0.014 0.000 0.983 273 Y HN 0.373 nan 8.280 nan 0.000 0.524 274 Y N 1.187 121.570 120.300 0.139 0.000 2.207 274 Y HA -0.244 4.306 4.550 -0.000 0.000 0.287 274 Y C 1.905 177.820 175.900 0.025 0.000 1.156 274 Y CA 1.653 59.798 58.100 0.076 0.000 1.182 274 Y CB -0.341 38.163 38.460 0.074 0.000 0.979 274 Y HN -0.033 nan 8.280 nan 0.000 0.521 275 K N -0.034 120.305 120.400 -0.102 0.000 2.217 275 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 275 K C 2.062 178.532 176.600 -0.215 0.000 1.051 275 K CA 1.158 57.318 56.287 -0.211 0.000 0.952 275 K CB -0.209 32.276 32.500 -0.025 0.000 0.736 275 K HN 0.362 nan 8.250 nan 0.000 0.453 276 L N 1.212 122.311 121.223 -0.207 0.000 2.042 276 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 276 L C 0.204 176.916 176.870 -0.265 0.000 1.076 276 L CA 0.879 55.551 54.840 -0.281 0.000 0.749 276 L CB -0.773 41.050 42.059 -0.392 0.000 0.893 276 L HN 0.351 nan 8.230 nan 0.000 0.432 277 D N 0.356 120.628 120.400 -0.212 0.000 3.666 277 D HA -0.243 4.397 4.640 -0.000 0.000 0.220 277 D C 0.605 176.815 176.300 -0.150 0.000 1.105 277 D CA 0.643 54.537 54.000 -0.176 0.000 1.111 277 D CB 0.092 40.761 40.800 -0.217 0.000 0.790 277 D HN 0.286 nan 8.370 nan 0.000 0.389 278 K N -0.087 120.252 120.400 -0.102 0.000 3.495 278 K HA -0.276 4.044 4.320 -0.000 0.000 0.288 278 K C 0.572 177.110 176.600 -0.103 0.000 0.908 278 K CA 1.686 57.924 56.287 -0.081 0.000 1.231 278 K CB -1.536 30.919 32.500 -0.075 0.000 1.399 278 K HN 0.688 nan 8.250 nan 0.000 0.465 279 R N 1.335 121.724 120.500 -0.185 0.000 2.442 279 R HA 0.242 4.582 4.340 -0.000 0.000 0.291 279 R C 0.264 176.485 176.300 -0.132 0.000 1.069 279 R CA -0.193 55.765 56.100 -0.237 0.000 1.022 279 R CB 0.393 30.352 30.300 -0.568 0.000 0.976 279 R HN 0.011 nan 8.270 nan 0.000 0.443 280 I N 6.236 126.811 120.570 0.008 0.000 2.330 280 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 280 I C -2.043 174.202 176.117 0.215 0.000 1.001 280 I CA -3.138 58.207 61.300 0.075 0.000 1.193 280 I CB 1.260 39.305 38.000 0.075 0.000 1.345 280 I HN 0.393 nan 8.210 nan 0.000 0.461 281 P HA 0.343 nan 4.420 nan 0.000 0.288 281 P C -0.259 177.136 177.300 0.157 0.000 1.267 281 P CA -0.511 62.735 63.100 0.244 0.000 0.815 281 P CB 1.892 33.749 31.700 0.263 0.000 0.989 282 K N 0.791 121.264 120.400 0.122 0.000 2.360 282 K HA 0.356 4.676 4.320 -0.000 0.000 0.196 282 K C 0.620 177.334 176.600 0.190 0.000 1.049 282 K CA 0.033 56.392 56.287 0.120 0.000 1.049 282 K CB 0.865 33.411 32.500 0.077 0.000 0.881 282 K HN 0.503 nan 8.250 nan 0.000 0.542 283 A N 1.662 124.579 122.820 0.162 0.000 2.365 283 A HA 0.676 4.996 4.320 -0.000 0.000 0.318 283 A C -1.265 176.436 177.584 0.195 0.000 1.091 283 A CA -0.678 51.442 52.037 0.139 0.000 0.763 283 A CB 1.189 20.229 19.000 0.067 0.000 1.248 283 A HN 0.223 nan 8.150 nan 0.000 0.442 284 I N 1.458 122.067 120.570 0.065 0.000 2.582 284 I HA 0.618 4.788 4.170 -0.000 0.000 0.292 284 I C -1.606 174.362 176.117 -0.249 0.000 1.066 284 I CA -0.577 60.702 61.300 -0.035 0.000 1.053 284 I CB 1.750 39.819 38.000 0.116 0.000 1.241 284 I HN 0.857 nan 8.210 nan 0.000 0.421 285 H N 5.087 124.035 119.070 -0.204 0.000 2.589 285 H HA 0.493 5.049 4.556 -0.000 0.000 0.351 285 H C -0.884 174.350 175.328 -0.157 0.000 1.074 285 H CA -0.470 55.496 56.048 -0.136 0.000 1.203 285 H CB 2.268 31.961 29.762 -0.115 0.000 1.558 285 H HN 0.237 nan 8.280 nan 0.000 0.522 286 V N 4.202 124.117 119.914 0.002 0.000 2.465 286 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 286 V C -0.270 175.821 176.094 -0.004 0.000 1.045 286 V CA -0.542 61.744 62.300 -0.023 0.000 0.938 286 V CB 1.374 33.187 31.823 -0.017 0.000 0.986 286 V HN 0.504 nan 8.190 nan 0.000 0.467 287 V N 4.361 124.262 119.914 -0.021 0.000 2.448 287 V HA 0.817 4.937 4.120 -0.000 0.000 0.295 287 V C 0.177 176.255 176.094 -0.026 0.000 1.025 287 V CA -0.487 61.801 62.300 -0.020 0.000 0.859 287 V CB 1.644 33.449 31.823 -0.029 0.000 0.988 287 V HN 0.974 nan 8.190 nan 0.000 0.431 288 A N 4.538 127.343 122.820 -0.025 0.000 2.343 288 A HA 0.857 5.177 4.320 -0.000 0.000 0.316 288 A C -0.909 176.657 177.584 -0.030 0.000 1.104 288 A CA -0.563 51.456 52.037 -0.031 0.000 0.768 288 A CB 1.733 20.716 19.000 -0.029 0.000 1.213 288 A HN 0.643 nan 8.150 nan 0.000 0.456 289 V N 3.215 123.108 119.914 -0.035 0.000 2.347 289 V HA 0.421 4.541 4.120 -0.000 0.000 0.280 289 V C 0.877 176.951 176.094 -0.033 0.000 1.021 289 V CA -0.118 62.163 62.300 -0.032 0.000 0.847 289 V CB 1.118 32.922 31.823 -0.033 0.000 0.990 289 V HN 1.091 nan 8.190 nan 0.000 0.444 290 T N 1.150 115.689 114.554 -0.026 0.000 2.726 290 T HA 0.165 4.515 4.350 -0.000 0.000 0.294 290 T C 1.236 175.924 174.700 -0.021 0.000 1.013 290 T CA 0.084 62.170 62.100 -0.023 0.000 0.996 290 T CB 0.729 69.586 68.868 -0.017 0.000 1.016 290 T HN 0.829 nan 8.240 nan 0.000 0.529 291 E N 0.634 120.823 120.200 -0.017 0.000 2.204 291 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 291 E C 1.104 177.701 176.600 -0.006 0.000 0.990 291 E CA 1.306 57.700 56.400 -0.011 0.000 0.821 291 E CB -0.354 29.341 29.700 -0.008 0.000 0.750 291 E HN 0.834 nan 8.360 nan 0.000 0.477 292 D N 1.940 122.336 120.400 -0.007 0.000 2.325 292 D HA -0.057 4.583 4.640 -0.000 0.000 0.234 292 D C 0.703 176.999 176.300 -0.006 0.000 1.122 292 D CA -0.054 53.944 54.000 -0.005 0.000 0.850 292 D CB -0.168 40.628 40.800 -0.005 0.000 0.921 292 D HN 0.327 nan 8.370 nan 0.000 0.513 293 L N -0.565 120.653 121.223 -0.009 0.000 4.040 293 L HA -0.207 4.133 4.340 -0.000 0.000 0.410 293 L C 0.123 176.985 176.870 -0.013 0.000 1.187 293 L CA 0.469 55.303 54.840 -0.011 0.000 0.956 293 L CB -1.744 40.312 42.059 -0.006 0.000 2.022 293 L HN 0.204 nan 8.230 nan 0.000 0.897 294 D N 0.553 120.945 120.400 -0.014 0.000 2.387 294 D HA 0.647 5.287 4.640 -0.000 0.000 0.251 294 D C 0.027 176.316 176.300 -0.017 0.000 1.141 294 D CA -0.170 53.821 54.000 -0.015 0.000 0.987 294 D CB 1.222 42.015 40.800 -0.013 0.000 1.116 294 D HN 0.171 nan 8.370 nan 0.000 0.491 295 I N 1.343 121.902 120.570 -0.018 0.000 2.465 295 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 295 I C -0.601 175.505 176.117 -0.018 0.000 1.014 295 I CA -0.906 60.382 61.300 -0.020 0.000 1.093 295 I CB 2.101 40.087 38.000 -0.023 0.000 1.267 295 I HN 0.026 nan 8.210 nan 0.000 0.431 296 V N 4.480 124.384 119.914 -0.017 0.000 2.769 296 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 296 V C -0.349 175.739 176.094 -0.009 0.000 1.061 296 V CA -0.432 61.860 62.300 -0.013 0.000 0.931 296 V CB 2.241 34.056 31.823 -0.012 0.000 1.010 296 V HN 0.880 nan 8.190 nan 0.000 0.433 297 S N 4.187 119.887 115.700 0.001 0.000 2.537 297 S HA 0.813 5.283 4.470 -0.000 0.000 0.270 297 S C -1.368 173.252 174.600 0.033 0.000 1.142 297 S CA -1.101 57.109 58.200 0.018 0.000 0.870 297 S CB 2.563 65.776 63.200 0.022 0.000 1.112 297 S HN 0.544 nan 8.310 nan 0.000 0.466 298 R N 0.966 121.487 120.500 0.034 0.000 2.538 298 R HA 0.750 5.090 4.340 -0.000 0.000 0.292 298 R C -0.022 176.262 176.300 -0.027 0.000 1.008 298 R CA -0.345 55.760 56.100 0.009 0.000 0.896 298 R CB 1.678 31.972 30.300 -0.009 0.000 1.187 298 R HN 1.028 nan 8.270 nan 0.000 0.440 299 G N 0.883 109.619 108.800 -0.106 0.000 2.714 299 G HA2 0.748 4.708 3.960 -0.000 0.000 0.292 299 G HA3 0.748 4.708 3.960 -0.000 0.000 0.292 299 G C -1.254 173.448 174.900 -0.331 0.000 1.308 299 G CA -0.577 44.284 45.100 -0.398 0.000 0.964 299 G HN 0.365 nan 8.290 nan 0.000 0.484 300 R N -0.649 119.626 120.500 -0.374 0.000 2.566 300 R HA 0.560 4.900 4.340 -0.000 0.000 0.271 300 R C -1.465 174.652 176.300 -0.305 0.000 1.071 300 R CA -0.452 55.457 56.100 -0.318 0.000 0.915 300 R CB 1.940 32.053 30.300 -0.310 0.000 1.228 300 R HN 0.550 nan 8.270 nan 0.000 0.449 301 T N 4.018 118.370 114.554 -0.337 0.000 2.823 301 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 301 T C -0.948 173.538 174.700 -0.357 0.000 0.998 301 T CA -0.255 61.724 62.100 -0.201 0.000 0.994 301 T CB 0.573 69.370 68.868 -0.118 0.000 0.960 301 T HN 0.258 nan 8.240 nan 0.000 0.448 302 F N 3.060 122.916 119.950 -0.157 0.000 2.523 302 F HA 0.440 4.967 4.527 -0.000 0.000 0.329 302 F C -1.399 174.267 175.800 -0.223 0.000 1.061 302 F CA -2.503 55.331 58.000 -0.277 0.000 0.967 302 F CB 1.375 39.987 39.000 -0.645 0.000 1.218 302 F HN 0.328 nan 8.300 nan 0.000 0.480 303 P HA -0.002 nan 4.420 nan 0.000 0.253 303 P C -0.677 176.719 177.300 0.160 0.000 1.260 303 P CA 0.884 64.043 63.100 0.098 0.000 0.800 303 P CB -0.129 31.654 31.700 0.139 0.000 1.162 304 H N -3.036 116.137 119.070 0.172 0.000 2.960 304 H HA 0.555 5.111 4.556 -0.000 0.000 0.338 304 H C -0.298 175.090 175.328 0.100 0.000 1.261 304 H CA -0.980 55.134 56.048 0.111 0.000 1.136 304 H CB 0.687 30.497 29.762 0.080 0.000 1.875 304 H HN -0.150 nan 8.280 nan 0.000 0.550 305 G N 0.268 109.194 108.800 0.209 0.000 2.594 305 G HA2 0.390 4.350 3.960 -0.000 0.000 0.243 305 G HA3 0.390 4.350 3.960 -0.000 0.000 0.243 305 G C -0.165 174.803 174.900 0.114 0.000 1.229 305 G CA -0.692 44.486 45.100 0.130 0.000 0.843 305 G HN 0.520 nan 8.290 nan 0.000 0.578 306 I N 1.407 122.007 120.570 0.050 0.000 2.321 306 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 306 I C 0.861 177.044 176.117 0.110 0.000 0.998 306 I CA -0.489 60.807 61.300 -0.006 0.000 1.227 306 I CB 1.506 39.528 38.000 0.037 0.000 1.368 306 I HN 0.553 nan 8.210 nan 0.000 0.466 307 S N 5.450 121.175 115.700 0.041 0.000 2.603 307 S HA 0.190 4.660 4.470 -0.000 0.000 0.268 307 S C 1.031 175.581 174.600 -0.084 0.000 1.317 307 S CA -0.640 57.563 58.200 0.005 0.000 1.012 307 S CB 1.701 64.876 63.200 -0.041 0.000 0.926 307 S HN 0.752 nan 8.310 nan 0.000 0.539 308 K N 0.564 120.748 120.400 -0.360 0.000 2.152 308 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 308 K C 1.468 177.998 176.600 -0.115 0.000 1.048 308 K CA 1.786 57.689 56.287 -0.640 0.000 0.933 308 K CB -0.262 31.807 32.500 -0.719 0.000 0.721 308 K HN 0.731 nan 8.250 nan 0.000 0.447 309 E N -0.396 119.730 120.200 -0.124 0.000 2.150 309 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 309 E C 1.816 178.432 176.600 0.027 0.000 0.985 309 E CA 1.485 57.831 56.400 -0.089 0.000 0.814 309 E CB -0.137 29.482 29.700 -0.136 0.000 0.752 309 E HN 0.242 nan 8.360 nan 0.000 0.466 310 T N 0.223 114.786 114.554 0.015 0.000 2.857 310 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 310 T C 1.917 176.695 174.700 0.131 0.000 1.048 310 T CA 1.017 63.135 62.100 0.030 0.000 1.139 310 T CB -0.248 68.559 68.868 -0.101 0.000 0.874 310 T HN 0.272 nan 8.240 nan 0.000 0.455 311 A N 0.463 123.403 122.820 0.199 0.000 1.883 311 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 311 A C 1.999 179.766 177.584 0.306 0.000 1.186 311 A CA 1.469 53.718 52.037 0.354 0.000 0.624 311 A CB -1.118 18.220 19.000 0.564 0.000 0.822 311 A HN 0.551 nan 8.150 nan 0.000 0.444 312 Y N 1.197 121.575 120.300 0.129 0.000 2.081 312 Y HA -0.293 4.257 4.550 -0.000 0.000 0.280 312 Y C 3.302 179.314 175.900 0.187 0.000 1.163 312 Y CA 2.393 60.564 58.100 0.118 0.000 1.135 312 Y CB -0.271 38.104 38.460 -0.143 0.000 0.970 312 Y HN 0.521 nan 8.280 nan 0.000 0.498 313 S N -0.534 115.338 115.700 0.286 0.000 2.355 313 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 313 S C 1.896 176.626 174.600 0.216 0.000 1.031 313 S CA 1.393 59.726 58.200 0.221 0.000 0.993 313 S CB -0.472 62.818 63.200 0.151 0.000 0.859 313 S HN 0.419 nan 8.310 nan 0.000 0.453 314 E N 2.269 122.606 120.200 0.229 0.000 2.150 314 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 314 E C 2.181 178.892 176.600 0.184 0.000 0.985 314 E CA 1.420 57.962 56.400 0.236 0.000 0.814 314 E CB -0.557 29.352 29.700 0.349 0.000 0.752 314 E HN 0.739 nan 8.360 nan 0.000 0.466 315 S N -0.875 114.941 115.700 0.193 0.000 2.382 315 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 315 S C 2.088 176.752 174.600 0.106 0.000 1.027 315 S CA 1.256 59.535 58.200 0.133 0.000 0.991 315 S CB -0.618 62.665 63.200 0.138 0.000 0.823 315 S HN 0.128 nan 8.310 nan 0.000 0.469 316 V N 2.329 122.337 119.914 0.156 0.000 2.427 316 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 316 V C 2.664 178.807 176.094 0.082 0.000 1.051 316 V CA 1.981 64.350 62.300 0.116 0.000 1.048 316 V CB -0.681 31.251 31.823 0.182 0.000 0.666 316 V HN 0.535 nan 8.190 nan 0.000 0.456 317 K N 0.025 120.481 120.400 0.094 0.000 2.057 317 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 317 K C 2.097 178.722 176.600 0.041 0.000 1.050 317 K CA 1.288 57.616 56.287 0.068 0.000 0.935 317 K CB -0.312 32.234 32.500 0.078 0.000 0.715 317 K HN 0.350 nan 8.250 nan 0.000 0.439 318 L N 0.840 122.086 121.223 0.040 0.000 2.093 318 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 318 L C 2.419 179.294 176.870 0.007 0.000 1.085 318 L CA 0.360 55.208 54.840 0.014 0.000 0.755 318 L CB -0.402 41.660 42.059 0.005 0.000 0.904 318 L HN 0.159 nan 8.230 nan 0.000 0.435 319 L N -0.302 120.928 121.223 0.011 0.000 2.056 319 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 319 L C 2.480 179.350 176.870 0.001 0.000 1.078 319 L CA 1.735 56.573 54.840 -0.003 0.000 0.749 319 L CB -0.640 41.409 42.059 -0.016 0.000 0.901 319 L HN 0.236 nan 8.230 nan 0.000 0.433 320 Q N -0.526 119.281 119.800 0.011 0.000 2.226 320 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 320 Q C 2.179 178.183 176.000 0.008 0.000 0.975 320 Q CA 1.517 57.327 55.803 0.012 0.000 0.866 320 Q CB -0.101 28.650 28.738 0.022 0.000 0.915 320 Q HN 0.547 nan 8.270 nan 0.000 0.440 321 K N 0.815 121.219 120.400 0.006 0.000 2.103 321 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 321 K C 1.917 178.516 176.600 -0.002 0.000 1.052 321 K CA 0.632 56.920 56.287 0.001 0.000 0.945 321 K CB 0.107 32.605 32.500 -0.002 0.000 0.722 321 K HN 0.142 nan 8.250 nan 0.000 0.443 322 I N 0.839 121.407 120.570 -0.004 0.000 2.252 322 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 322 I C 1.921 178.034 176.117 -0.006 0.000 1.102 322 I CA 0.596 61.892 61.300 -0.006 0.000 1.385 322 I CB -0.157 37.837 38.000 -0.010 0.000 1.064 322 I HN 0.148 nan 8.210 nan 0.000 0.414 323 L N 0.716 121.936 121.223 -0.005 0.000 2.083 323 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 323 L C 2.429 179.298 176.870 -0.002 0.000 1.083 323 L CA 1.776 56.614 54.840 -0.004 0.000 0.752 323 L CB -0.917 41.141 42.059 -0.002 0.000 0.899 323 L HN 0.259 nan 8.230 nan 0.000 0.433 324 E N -0.663 119.537 120.200 -0.000 0.000 2.028 324 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 324 E C 1.828 178.427 176.600 -0.001 0.000 0.984 324 E CA 1.111 57.511 56.400 0.000 0.000 0.800 324 E CB -0.096 29.605 29.700 0.002 0.000 0.758 324 E HN 0.553 nan 8.360 nan 0.000 0.448 325 E N 0.379 120.577 120.200 -0.003 0.000 2.478 325 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 325 E C 0.063 176.660 176.600 -0.005 0.000 1.046 325 E CA 0.284 56.682 56.400 -0.004 0.000 0.870 325 E CB 0.261 29.958 29.700 -0.005 0.000 0.818 325 E HN 0.068 nan 8.360 nan 0.000 0.527 326 D N 0.047 120.444 120.400 -0.005 0.000 2.936 326 D HA 0.001 4.641 4.640 -0.000 0.000 0.238 326 D C 0.233 176.529 176.300 -0.006 0.000 1.248 326 D CA -0.105 53.892 54.000 -0.006 0.000 0.903 326 D CB 1.343 42.139 40.800 -0.008 0.000 1.544 326 D HN 0.068 nan 8.370 nan 0.000 0.543 327 E N 2.402 122.599 120.200 -0.005 0.000 2.371 327 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 327 E C 0.268 176.864 176.600 -0.006 0.000 1.012 327 E CA -0.000 56.397 56.400 -0.004 0.000 0.860 327 E CB 0.481 30.179 29.700 -0.003 0.000 0.811 327 E HN 0.201 nan 8.360 nan 0.000 0.502 328 R N 1.782 122.278 120.500 -0.007 0.000 2.734 328 R HA 0.157 4.497 4.340 -0.000 0.000 0.266 328 R C 0.114 176.407 176.300 -0.011 0.000 1.044 328 R CA 0.043 56.138 56.100 -0.009 0.000 1.128 328 R CB 0.568 30.862 30.300 -0.010 0.000 1.010 328 R HN 0.028 nan 8.270 nan 0.000 0.461 329 K N 1.791 122.184 120.400 -0.011 0.000 2.237 329 K HA 0.220 4.540 4.320 -0.000 0.000 0.270 329 K C 0.026 176.612 176.600 -0.022 0.000 1.015 329 K CA -0.117 56.161 56.287 -0.014 0.000 0.949 329 K CB 0.702 33.196 32.500 -0.011 0.000 0.976 329 K HN 0.372 nan 8.250 nan 0.000 0.472 330 I N 2.454 123.006 120.570 -0.031 0.000 2.353 330 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 330 I C 1.440 177.518 176.117 -0.064 0.000 0.992 330 I CA -0.219 61.054 61.300 -0.045 0.000 1.268 330 I CB 1.523 39.493 38.000 -0.049 0.000 1.387 330 I HN 0.694 nan 8.210 nan 0.000 0.478 331 R N 5.406 125.866 120.500 -0.067 0.000 2.142 331 R HA 0.290 4.630 4.340 -0.000 0.000 0.204 331 R C 0.260 176.485 176.300 -0.124 0.000 1.059 331 R CA 0.203 56.254 56.100 -0.082 0.000 1.055 331 R CB 0.590 30.860 30.300 -0.048 0.000 0.976 331 R HN 0.553 nan 8.270 nan 0.000 0.483 332 R N 0.324 120.763 120.500 -0.101 0.000 2.670 332 R HA 0.436 4.776 4.340 -0.000 0.000 0.289 332 R C -1.451 174.793 176.300 -0.093 0.000 0.965 332 R CA -0.869 55.166 56.100 -0.109 0.000 0.899 332 R CB 2.227 32.487 30.300 -0.067 0.000 1.173 332 R HN 0.041 nan 8.270 nan 0.000 0.456 333 I N 0.610 121.123 120.570 -0.096 0.000 2.569 333 I HA 0.687 4.857 4.170 -0.000 0.000 0.290 333 I C -0.676 175.427 176.117 -0.024 0.000 1.088 333 I CA -0.074 61.190 61.300 -0.060 0.000 1.047 333 I CB 2.226 40.186 38.000 -0.067 0.000 1.237 333 I HN 0.770 nan 8.210 nan 0.000 0.421 334 G N 4.715 113.503 108.800 -0.019 0.000 2.619 334 G HA2 0.646 4.606 3.960 -0.000 0.000 0.305 334 G HA3 0.646 4.606 3.960 -0.000 0.000 0.305 334 G C -2.140 172.743 174.900 -0.027 0.000 1.330 334 G CA -0.282 44.817 45.100 -0.002 0.000 0.789 334 G HN 0.780 nan 8.290 nan 0.000 0.487 335 V N -0.796 119.094 119.914 -0.040 0.000 3.102 335 V HA 0.961 5.081 4.120 -0.000 0.000 0.312 335 V C -1.066 174.904 176.094 -0.207 0.000 1.135 335 V CA -1.061 61.147 62.300 -0.154 0.000 1.022 335 V CB 2.220 33.918 31.823 -0.208 0.000 1.056 335 V HN 0.998 nan 8.190 nan 0.000 0.436 336 R N 3.108 123.394 120.500 -0.356 0.000 2.564 336 R HA 0.579 4.919 4.340 -0.000 0.000 0.284 336 R C -2.260 173.820 176.300 -0.367 0.000 1.031 336 R CA -0.436 55.518 56.100 -0.243 0.000 0.904 336 R CB 1.683 31.913 30.300 -0.116 0.000 1.199 336 R HN 0.616 nan 8.270 nan 0.000 0.443 337 F N 2.192 122.202 119.950 0.101 0.000 2.458 337 F HA 0.532 5.059 4.527 0.000 0.000 0.336 337 F C 0.479 176.253 175.800 -0.044 0.000 1.114 337 F CA -0.183 57.870 58.000 0.087 0.000 0.987 337 F CB 2.218 41.272 39.000 0.089 0.000 1.130 337 F HN 0.611 nan 8.300 nan 0.000 0.458 338 S N 0.624 116.307 115.700 -0.029 0.000 2.794 338 S HA 0.614 5.084 4.470 -0.000 0.000 0.299 338 S C -1.006 173.273 174.600 -0.535 0.000 1.179 338 S CA -1.287 56.617 58.200 -0.495 0.000 0.838 338 S CB 1.567 64.631 63.200 -0.226 0.000 1.206 338 S HN 0.602 nan 8.310 nan 0.000 0.523 339 K N 0.459 120.525 120.400 -0.556 0.000 3.653 339 K HA -0.139 4.181 4.320 -0.000 0.000 0.275 339 K C -1.207 175.271 176.600 -0.203 0.000 0.962 339 K CA 0.315 56.434 56.287 -0.279 0.000 0.773 339 K CB -2.011 30.430 32.500 -0.098 0.000 1.463 339 K HN 0.426 nan 8.250 nan 0.000 0.450 340 F N 0.976 120.955 119.950 0.050 0.000 2.506 340 F HA 0.211 4.738 4.527 -0.000 0.000 0.351 340 F C 1.865 177.683 175.800 0.029 0.000 1.136 340 F CA -0.747 57.272 58.000 0.032 0.000 1.298 340 F CB 0.227 39.236 39.000 0.015 0.000 1.145 340 F HN 0.054 nan 8.300 nan 0.000 0.593 341 I N 0.000 120.705 120.570 0.224 0.000 2.984 341 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 341 I CA 0.000 61.380 61.300 0.133 0.000 1.566 341 I CB 0.000 38.063 38.000 0.104 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494