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 3jyi_1_B DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELGEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.255 175.328 -0.122 0.000 0.993 26 H CA 0.000 56.009 56.048 -0.066 0.000 1.023 26 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 27 P HA -0.191 nan 4.420 nan 0.000 0.218 27 P C 1.157 178.348 177.300 -0.181 0.000 1.152 27 P CA 1.383 64.302 63.100 -0.303 0.000 0.857 27 P CB 0.435 31.899 31.700 -0.393 0.000 0.787 28 E N -1.420 118.735 120.200 -0.075 0.000 2.208 28 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 28 E C 1.904 178.428 176.600 -0.126 0.000 0.988 28 E CA 1.133 57.449 56.400 -0.141 0.000 0.828 28 E CB -1.009 28.427 29.700 -0.439 0.000 0.763 28 E HN 0.301 nan 8.360 nan 0.000 0.478 29 T N 1.863 116.370 114.554 -0.078 0.000 2.777 29 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 29 T C 1.884 176.423 174.700 -0.268 0.000 1.040 29 T CA 0.559 62.587 62.100 -0.120 0.000 1.141 29 T CB -0.214 68.619 68.868 -0.059 0.000 0.868 29 T HN 0.021 nan 8.240 nan 0.000 0.444 30 L N 1.470 122.540 121.223 -0.255 0.000 2.042 30 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 30 L C 2.441 179.117 176.870 -0.324 0.000 1.076 30 L CA 1.404 56.054 54.840 -0.318 0.000 0.749 30 L CB -0.790 41.146 42.059 -0.204 0.000 0.893 30 L HN 0.077 nan 8.230 nan 0.000 0.432 31 V N -0.323 119.456 119.914 -0.226 0.000 2.343 31 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 31 V C 2.629 178.609 176.094 -0.191 0.000 1.051 31 V CA 1.954 64.141 62.300 -0.190 0.000 1.036 31 V CB -0.650 31.097 31.823 -0.127 0.000 0.654 31 V HN 0.470 nan 8.190 nan 0.000 0.451 32 K N 0.315 120.608 120.400 -0.179 0.000 2.097 32 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 32 K C 1.835 178.320 176.600 -0.192 0.000 1.050 32 K CA 1.485 57.683 56.287 -0.148 0.000 0.938 32 K CB -0.667 31.768 32.500 -0.108 0.000 0.718 32 K HN 0.259 nan 8.250 nan 0.000 0.442 33 V N 1.284 121.019 119.914 -0.298 0.000 2.261 33 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 33 V C 2.143 178.036 176.094 -0.336 0.000 1.047 33 V CA 2.197 64.295 62.300 -0.337 0.000 1.015 33 V CB -0.416 31.100 31.823 -0.512 0.000 0.642 33 V HN 0.364 nan 8.190 nan 0.000 0.446 34 K N -0.223 119.896 120.400 -0.468 0.000 2.113 34 K HA -0.270 4.049 4.320 -0.000 0.000 0.208 34 K C 1.933 178.434 176.600 -0.166 0.000 1.047 34 K CA 2.001 58.063 56.287 -0.375 0.000 0.928 34 K CB -0.345 31.939 32.500 -0.361 0.000 0.716 34 K HN 0.517 nan 8.250 nan 0.000 0.446 35 D N 0.252 120.567 120.400 -0.142 0.000 2.178 35 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 35 D C 1.668 177.937 176.300 -0.053 0.000 0.980 35 D CA 1.145 55.097 54.000 -0.079 0.000 0.842 35 D CB 0.073 40.830 40.800 -0.071 0.000 0.948 35 D HN 0.216 nan 8.370 nan 0.000 0.472 36 A N 0.327 123.109 122.820 -0.063 0.000 1.930 36 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 36 A C 2.094 179.684 177.584 0.009 0.000 1.175 36 A CA 1.285 53.306 52.037 -0.026 0.000 0.627 36 A CB -0.506 18.477 19.000 -0.028 0.000 0.815 36 A HN 0.280 nan 8.150 nan 0.000 0.443 37 E N 0.045 120.256 120.200 0.018 0.000 2.051 37 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 37 E C 1.442 178.070 176.600 0.048 0.000 0.991 37 E CA 1.359 57.800 56.400 0.069 0.000 0.799 37 E CB -0.250 29.520 29.700 0.116 0.000 0.748 37 E HN 0.563 nan 8.360 nan 0.000 0.449 38 D N 0.604 121.017 120.400 0.022 0.000 2.117 38 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 38 D C 2.025 178.335 176.300 0.016 0.000 0.987 38 D CA 0.932 54.942 54.000 0.018 0.000 0.829 38 D CB -0.249 40.553 40.800 0.003 0.000 0.961 38 D HN 0.129 nan 8.370 nan 0.000 0.460 39 Q N -0.116 119.691 119.800 0.010 0.000 2.167 39 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 39 Q C 2.402 178.413 176.000 0.018 0.000 0.970 39 Q CA 0.546 56.355 55.803 0.010 0.000 0.855 39 Q CB 0.001 28.741 28.738 0.002 0.000 0.911 39 Q HN 0.394 nan 8.270 nan 0.000 0.438 40 L N -1.070 120.170 121.223 0.029 0.000 2.463 40 L HA 0.218 4.558 4.340 -0.000 0.000 0.219 40 L C 0.958 177.855 176.870 0.044 0.000 1.088 40 L CA 0.334 55.196 54.840 0.038 0.000 0.849 40 L CB -0.115 41.974 42.059 0.050 0.000 1.012 40 L HN 0.253 nan 8.230 nan 0.000 0.468 41 G N 1.262 110.089 108.800 0.045 0.000 2.314 41 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.292 41 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.292 41 G C 0.002 174.939 174.900 0.061 0.000 1.059 41 G CA 0.335 45.463 45.100 0.047 0.000 0.982 41 G HN 0.611 nan 8.290 nan 0.000 0.505 42 A N -0.601 122.269 122.820 0.083 0.000 2.604 42 A HA 0.844 5.164 4.320 -0.000 0.000 0.295 42 A C 0.163 177.842 177.584 0.157 0.000 1.067 42 A CA -0.614 51.488 52.037 0.108 0.000 0.683 42 A CB 0.999 20.065 19.000 0.110 0.000 1.281 42 A HN 0.602 nan 8.150 nan 0.000 0.407 43 R N -0.213 120.401 120.500 0.190 0.000 2.734 43 R HA 0.416 4.756 4.340 -0.000 0.000 0.266 43 R C -0.851 175.675 176.300 0.376 0.000 1.044 43 R CA 0.163 56.432 56.100 0.281 0.000 1.128 43 R CB 0.495 30.952 30.300 0.262 0.000 1.010 43 R HN 0.409 nan 8.270 nan 0.000 0.461 44 V N 1.154 121.310 119.914 0.404 0.000 2.623 44 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 44 V C 0.195 176.458 176.094 0.282 0.000 1.054 44 V CA -0.815 61.658 62.300 0.288 0.000 0.882 44 V CB 2.101 34.062 31.823 0.230 0.000 1.002 44 V HN 0.953 nan 8.190 nan 0.000 0.424 45 G N 2.692 111.390 108.800 -0.171 0.000 2.371 45 G HA2 0.632 4.592 3.960 -0.000 0.000 0.326 45 G HA3 0.632 4.592 3.960 -0.000 0.000 0.326 45 G C -1.749 173.200 174.900 0.082 0.000 1.127 45 G CA -0.450 44.573 45.100 -0.128 0.000 0.885 45 G HN 0.707 nan 8.290 nan 0.000 0.477 46 Y N 1.714 122.055 120.300 0.068 0.000 2.399 46 Y HA 0.635 5.184 4.550 -0.000 0.000 0.327 46 Y C -1.318 174.627 175.900 0.075 0.000 1.111 46 Y CA -1.003 57.134 58.100 0.061 0.000 1.047 46 Y CB 1.622 40.145 38.460 0.105 0.000 1.259 46 Y HN 0.607 nan 8.280 nan 0.000 0.434 47 I N 4.773 125.076 120.570 -0.446 0.000 2.865 47 I HA 0.479 4.648 4.170 -0.000 0.000 0.302 47 I C -1.674 174.144 176.117 -0.498 0.000 1.140 47 I CA -0.668 60.453 61.300 -0.298 0.000 1.021 47 I CB 2.292 40.238 38.000 -0.090 0.000 1.233 47 I HN 0.777 nan 8.210 nan 0.000 0.427 48 E N 6.688 126.745 120.200 -0.238 0.000 2.244 48 E HA 0.489 4.839 4.350 -0.000 0.000 0.260 48 E C -1.931 174.622 176.600 -0.078 0.000 0.884 48 E CA -0.544 55.755 56.400 -0.168 0.000 0.777 48 E CB 1.561 31.235 29.700 -0.044 0.000 1.197 48 E HN 0.493 nan 8.360 nan 0.000 0.416 49 L N 3.141 124.324 121.223 -0.066 0.000 2.334 49 L HA 0.390 4.730 4.340 -0.000 0.000 0.276 49 L C 0.006 176.860 176.870 -0.026 0.000 1.014 49 L CA -0.933 53.886 54.840 -0.036 0.000 0.815 49 L CB 1.765 43.811 42.059 -0.022 0.000 1.268 49 L HN 0.597 nan 8.230 nan 0.000 0.428 50 D N 2.115 122.500 120.400 -0.024 0.000 2.371 50 D HA -0.004 4.636 4.640 -0.000 0.000 0.256 50 D C 0.835 177.140 176.300 0.007 0.000 1.193 50 D CA -0.343 53.649 54.000 -0.012 0.000 0.881 50 D CB 1.574 42.364 40.800 -0.017 0.000 1.143 50 D HN 0.377 nan 8.370 nan 0.000 0.473 51 L N 5.934 127.174 121.223 0.028 0.000 2.079 51 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 51 L C 1.617 178.498 176.870 0.017 0.000 1.081 51 L CA 1.655 56.515 54.840 0.033 0.000 0.752 51 L CB -0.466 41.626 42.059 0.054 0.000 0.896 51 L HN 0.432 nan 8.230 nan 0.000 0.433 52 N N -0.879 117.829 118.700 0.013 0.000 2.178 52 N HA -0.089 4.651 4.740 -0.000 0.000 0.189 52 N C 1.958 177.468 175.510 0.001 0.000 1.048 52 N CA 1.731 54.784 53.050 0.004 0.000 0.855 52 N CB -0.615 37.874 38.487 0.003 0.000 1.028 52 N HN 0.486 nan 8.380 nan 0.000 0.441 53 S N -0.574 115.125 115.700 -0.001 0.000 2.423 53 S HA 0.070 4.540 4.470 -0.000 0.000 0.231 53 S C 1.618 176.215 174.600 -0.004 0.000 1.014 53 S CA 1.227 59.425 58.200 -0.003 0.000 0.965 53 S CB -0.368 62.829 63.200 -0.005 0.000 0.785 53 S HN 0.541 nan 8.310 nan 0.000 0.495 54 G N 1.450 110.248 108.800 -0.004 0.000 2.184 54 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.264 54 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.264 54 G C 0.039 174.934 174.900 -0.008 0.000 0.975 54 G CA 0.478 45.575 45.100 -0.005 0.000 0.642 54 G HN 0.823 nan 8.290 nan 0.000 0.536 55 K N 0.565 120.960 120.400 -0.008 0.000 2.414 55 K HA 0.380 4.700 4.320 -0.000 0.000 0.272 55 K C 0.642 177.236 176.600 -0.011 0.000 0.993 55 K CA -0.446 55.835 56.287 -0.009 0.000 0.964 55 K CB 0.089 32.583 32.500 -0.009 0.000 0.925 55 K HN 0.276 nan 8.250 nan 0.000 0.487 56 I N 6.268 126.835 120.570 -0.006 0.000 2.396 56 I HA -0.020 4.150 4.170 -0.000 0.000 0.289 56 I C 0.957 177.074 176.117 0.000 0.000 1.056 56 I CA -0.158 61.141 61.300 -0.002 0.000 1.365 56 I CB 0.715 38.721 38.000 0.010 0.000 1.407 56 I HN 0.627 nan 8.210 nan 0.000 0.509 57 L N 4.363 125.583 121.223 -0.004 0.000 2.463 57 L HA 0.281 4.621 4.340 -0.000 0.000 0.219 57 L C 0.353 177.242 176.870 0.032 0.000 1.088 57 L CA 0.486 55.323 54.840 -0.006 0.000 0.849 57 L CB 0.017 42.049 42.059 -0.045 0.000 1.012 57 L HN 0.576 nan 8.230 nan 0.000 0.468 58 E N -0.143 120.103 120.200 0.076 0.000 2.400 58 E HA 0.429 4.778 4.350 -0.000 0.000 0.285 58 E C -1.383 175.353 176.600 0.227 0.000 1.005 58 E CA -0.402 56.093 56.400 0.159 0.000 0.816 58 E CB 1.823 31.672 29.700 0.248 0.000 1.220 58 E HN 0.035 nan 8.360 nan 0.000 0.426 59 S N 1.906 117.759 115.700 0.255 0.000 2.547 59 S HA 0.821 5.291 4.470 -0.000 0.000 0.270 59 S C -1.615 173.207 174.600 0.371 0.000 1.150 59 S CA -0.875 57.503 58.200 0.297 0.000 0.850 59 S CB 1.042 64.337 63.200 0.158 0.000 1.118 59 S HN 0.466 nan 8.310 nan 0.000 0.461 60 F N 2.293 122.359 119.950 0.194 0.000 2.689 60 F HA 0.563 5.090 4.527 -0.000 0.000 0.332 60 F C 0.140 176.038 175.800 0.164 0.000 1.209 60 F CA -0.459 57.625 58.000 0.140 0.000 1.028 60 F CB 1.478 40.539 39.000 0.102 0.000 1.291 60 F HN 0.924 nan 8.300 nan 0.000 0.500 61 R N 3.648 123.932 120.500 -0.361 0.000 3.333 61 R HA -0.174 4.165 4.340 -0.000 0.000 0.256 61 R C -2.281 174.058 176.300 0.066 0.000 1.010 61 R CA 0.567 56.564 56.100 -0.172 0.000 0.680 61 R CB -1.436 28.794 30.300 -0.117 0.000 1.102 61 R HN 0.436 nan 8.270 nan 0.000 0.440 62 P HA -0.162 nan 4.420 nan 0.000 0.219 62 P C 0.280 177.636 177.300 0.093 0.000 1.146 62 P CA 1.277 64.431 63.100 0.090 0.000 0.808 62 P CB 0.230 31.967 31.700 0.062 0.000 0.779 63 E N -1.012 119.226 120.200 0.062 0.000 2.734 63 E HA 0.130 4.480 4.350 -0.000 0.000 0.211 63 E C -0.050 176.562 176.600 0.022 0.000 0.991 63 E CA -0.114 56.311 56.400 0.042 0.000 1.065 63 E CB 0.381 30.091 29.700 0.016 0.000 1.047 63 E HN 0.428 nan 8.360 nan 0.000 0.470 64 E N 1.094 121.324 120.200 0.049 0.000 2.250 64 E HA 0.371 4.721 4.350 -0.000 0.000 0.269 64 E C -0.128 176.415 176.600 -0.095 0.000 1.018 64 E CA -0.585 55.773 56.400 -0.071 0.000 0.873 64 E CB 1.477 31.081 29.700 -0.160 0.000 1.134 64 E HN -0.053 nan 8.360 nan 0.000 0.403 65 R N 1.253 121.581 120.500 -0.286 0.000 2.368 65 R HA 0.458 4.798 4.340 -0.000 0.000 0.302 65 R C -0.877 175.110 176.300 -0.522 0.000 1.002 65 R CA -0.242 55.714 56.100 -0.239 0.000 0.929 65 R CB 0.674 30.874 30.300 -0.167 0.000 1.073 65 R HN 0.338 nan 8.270 nan 0.000 0.464 66 F N 1.976 121.809 119.950 -0.194 0.000 2.588 66 F HA 0.387 4.914 4.527 -0.000 0.000 0.314 66 F C -2.023 173.605 175.800 -0.286 0.000 1.069 66 F CA -2.916 54.950 58.000 -0.223 0.000 0.931 66 F CB 1.812 40.645 39.000 -0.278 0.000 1.260 66 F HN 0.295 nan 8.300 nan 0.000 0.465 67 P HA 0.143 nan 4.420 nan 0.000 0.263 67 P C 0.412 177.674 177.300 -0.063 0.000 1.195 67 P CA 0.304 63.392 63.100 -0.020 0.000 0.762 67 P CB 0.522 32.248 31.700 0.043 0.000 0.799 68 M N 2.372 121.944 119.600 -0.047 0.000 2.175 68 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 68 M C 0.985 177.429 176.300 0.241 0.000 1.063 68 M CA 1.544 56.887 55.300 0.073 0.000 1.119 68 M CB -0.483 32.194 32.600 0.128 0.000 1.377 68 M HN 0.433 nan 8.290 nan 0.000 0.415 69 M N -1.862 117.852 119.600 0.190 0.000 7.319 69 M HA -0.340 4.140 4.480 -0.000 0.000 0.133 69 M C 0.980 177.486 176.300 0.344 0.000 0.480 69 M CA 0.982 56.416 55.300 0.223 0.000 1.311 69 M CB -1.294 31.419 32.600 0.189 0.000 0.421 69 M HN 0.008 nan 8.290 nan 0.000 0.169 70 S N -0.586 115.263 115.700 0.248 0.000 2.584 70 S HA -0.083 4.386 4.470 -0.000 0.000 0.240 70 S C 1.387 176.011 174.600 0.040 0.000 0.975 70 S CA 1.423 59.719 58.200 0.160 0.000 0.949 70 S CB -0.439 62.808 63.200 0.077 0.000 0.761 70 S HN 0.632 nan 8.310 nan 0.000 0.536 71 T N 1.776 116.425 114.554 0.159 0.000 2.929 71 T HA -0.092 4.258 4.350 -0.000 0.000 0.271 71 T C 1.306 176.076 174.700 0.117 0.000 1.085 71 T CA 1.100 63.280 62.100 0.134 0.000 1.125 71 T CB -0.386 68.634 68.868 0.254 0.000 0.874 71 T HN 0.759 nan 8.240 nan 0.000 0.494 72 F N 1.147 121.140 119.950 0.071 0.000 2.407 72 F HA 0.218 4.745 4.527 -0.000 0.000 0.299 72 F C 1.805 177.625 175.800 0.032 0.000 1.097 72 F CA 0.441 58.471 58.000 0.050 0.000 1.422 72 F CB -0.433 38.581 39.000 0.024 0.000 1.067 72 F HN -0.028 nan 8.300 nan 0.000 0.539 73 K N 1.017 120.830 120.400 -0.978 0.000 2.211 73 K HA -0.086 4.233 4.320 -0.000 0.000 0.204 73 K C 2.093 178.496 176.600 -0.328 0.000 1.047 73 K CA 1.332 57.110 56.287 -0.848 0.000 0.935 73 K CB -0.492 31.585 32.500 -0.705 0.000 0.728 73 K HN 0.326 nan 8.250 nan 0.000 0.452 74 V N 1.401 121.216 119.914 -0.165 0.000 2.323 74 V HA -0.213 3.906 4.120 -0.000 0.000 0.244 74 V C 2.157 178.274 176.094 0.038 0.000 1.041 74 V CA 1.294 63.578 62.300 -0.028 0.000 1.025 74 V CB -0.323 31.515 31.823 0.024 0.000 0.656 74 V HN 0.144 nan 8.190 nan 0.000 0.451 75 L N -0.628 120.639 121.223 0.073 0.000 2.042 75 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 75 L C 2.275 179.233 176.870 0.147 0.000 1.076 75 L CA 1.788 56.723 54.840 0.159 0.000 0.749 75 L CB -1.173 41.006 42.059 0.200 0.000 0.893 75 L HN 0.328 nan 8.230 nan 0.000 0.432 76 L N -0.853 120.413 121.223 0.071 0.000 1.989 76 L HA -0.255 4.084 4.340 -0.000 0.000 0.211 76 L C 2.461 179.304 176.870 -0.045 0.000 1.071 76 L CA 1.906 56.759 54.840 0.021 0.000 0.749 76 L CB -0.973 41.067 42.059 -0.032 0.000 0.890 76 L HN 0.295 nan 8.230 nan 0.000 0.431 77 c N 0.347 118.914 118.600 -0.055 0.000 2.437 77 c HA 0.033 4.602 4.570 -0.000 0.000 0.283 77 c C 2.716 176.844 174.090 0.063 0.000 1.424 77 c CA 0.391 56.707 56.329 -0.022 0.000 1.782 77 c CB -1.977 40.498 42.510 -0.058 0.000 1.833 77 c HN 0.800 nan 8.230 nan 0.000 0.532 78 G N 0.507 109.350 108.800 0.071 0.000 2.402 78 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.216 78 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.216 78 G C 1.875 176.712 174.900 -0.104 0.000 1.162 78 G CA 0.937 46.098 45.100 0.101 0.000 0.777 78 G HN 0.574 nan 8.290 nan 0.000 0.539 79 A N 0.213 122.810 122.820 -0.372 0.000 1.902 79 A HA 0.081 4.400 4.320 -0.000 0.000 0.217 79 A C 2.603 179.905 177.584 -0.470 0.000 1.181 79 A CA 1.794 53.236 52.037 -0.991 0.000 0.623 79 A CB -0.662 17.839 19.000 -0.833 0.000 0.818 79 A HN 0.248 nan 8.150 nan 0.000 0.443 80 V N 0.121 119.902 119.914 -0.223 0.000 2.287 80 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 80 V C 2.558 178.618 176.094 -0.056 0.000 1.053 80 V CA 2.060 64.295 62.300 -0.108 0.000 1.027 80 V CB -0.782 31.012 31.823 -0.047 0.000 0.646 80 V HN 0.571 nan 8.190 nan 0.000 0.447 81 L N -0.186 121.031 121.223 -0.011 0.000 2.141 81 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 81 L C 2.699 179.566 176.870 -0.005 0.000 1.094 81 L CA 1.642 56.501 54.840 0.031 0.000 0.763 81 L CB -0.584 41.521 42.059 0.077 0.000 0.908 81 L HN 0.384 nan 8.230 nan 0.000 0.437 82 S N -0.083 115.584 115.700 -0.056 0.000 2.383 82 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 82 S C 2.145 176.730 174.600 -0.026 0.000 1.030 82 S CA 1.160 59.344 58.200 -0.025 0.000 1.002 82 S CB -0.045 63.108 63.200 -0.078 0.000 0.829 82 S HN 0.364 nan 8.310 nan 0.000 0.467 83 R N 0.235 120.696 120.500 -0.065 0.000 2.075 83 R HA 0.048 4.388 4.340 -0.000 0.000 0.226 83 R C 2.280 178.575 176.300 -0.008 0.000 1.114 83 R CA 1.279 57.358 56.100 -0.035 0.000 0.972 83 R CB -0.964 29.306 30.300 -0.051 0.000 0.869 83 R HN 0.338 nan 8.270 nan 0.000 0.437 84 V N 2.545 122.457 119.914 -0.003 0.000 2.324 84 V HA -0.264 3.855 4.120 -0.000 0.000 0.250 84 V C 1.625 177.725 176.094 0.010 0.000 1.060 84 V CA 2.114 64.420 62.300 0.010 0.000 1.042 84 V CB -0.537 31.298 31.823 0.021 0.000 0.650 84 V HN 0.231 nan 8.190 nan 0.000 0.450 85 D N 0.274 120.680 120.400 0.011 0.000 2.221 85 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 85 D C 1.810 178.121 176.300 0.017 0.000 0.982 85 D CA 1.580 55.589 54.000 0.015 0.000 0.857 85 D CB -0.153 40.661 40.800 0.023 0.000 0.934 85 D HN 0.519 nan 8.370 nan 0.000 0.475 86 A N -0.715 122.115 122.820 0.017 0.000 2.387 86 A HA 0.496 4.815 4.320 -0.000 0.000 0.234 86 A C 1.592 179.186 177.584 0.016 0.000 1.253 86 A CA 0.668 52.717 52.037 0.020 0.000 0.894 86 A CB -0.008 19.007 19.000 0.025 0.000 0.963 86 A HN 0.172 nan 8.150 nan 0.000 0.508 87 G N -0.540 108.268 108.800 0.013 0.000 2.160 87 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 87 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 87 G C 0.392 175.299 174.900 0.013 0.000 1.008 87 G CA 0.614 45.721 45.100 0.013 0.000 0.724 87 G HN 0.608 nan 8.290 nan 0.000 0.514 88 Q N -0.948 118.858 119.800 0.011 0.000 2.194 88 Q HA 0.448 4.788 4.340 -0.000 0.000 0.214 88 Q C 0.378 176.382 176.000 0.008 0.000 0.838 88 Q CA 0.498 56.307 55.803 0.010 0.000 0.972 88 Q CB 1.044 29.787 28.738 0.008 0.000 1.131 88 Q HN 0.516 nan 8.270 nan 0.000 0.498 89 E N 0.491 120.696 120.200 0.010 0.000 2.396 89 E HA 0.201 4.551 4.350 -0.000 0.000 0.280 89 E C -1.882 174.729 176.600 0.018 0.000 1.065 89 E CA -0.347 56.060 56.400 0.012 0.000 0.831 89 E CB 1.272 30.975 29.700 0.004 0.000 1.272 89 E HN 0.007 nan 8.360 nan 0.000 0.443 90 Q N 2.749 122.563 119.800 0.023 0.000 2.304 90 Q HA 0.359 4.698 4.340 -0.000 0.000 0.270 90 Q C 0.108 176.129 176.000 0.036 0.000 1.035 90 Q CA -0.796 55.023 55.803 0.027 0.000 0.781 90 Q CB 1.923 30.675 28.738 0.024 0.000 1.261 90 Q HN 0.459 nan 8.270 nan 0.000 0.444 91 L N 1.629 122.880 121.223 0.048 0.000 2.187 91 L HA -0.103 4.237 4.340 -0.000 0.000 0.213 91 L C 1.864 178.766 176.870 0.054 0.000 1.100 91 L CA 2.136 57.018 54.840 0.071 0.000 0.765 91 L CB -0.662 41.452 42.059 0.091 0.000 0.904 91 L HN 0.953 nan 8.230 nan 0.000 0.437 92 G N -1.707 107.116 108.800 0.038 0.000 2.880 92 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.209 92 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.209 92 G C 1.003 175.918 174.900 0.025 0.000 1.157 92 G CA -0.360 44.758 45.100 0.030 0.000 0.779 92 G HN 0.274 nan 8.290 nan 0.000 0.539 93 R N 0.763 121.279 120.500 0.027 0.000 2.522 93 R HA 0.206 4.546 4.340 -0.000 0.000 0.284 93 R C 0.165 176.477 176.300 0.019 0.000 1.032 93 R CA -0.361 55.756 56.100 0.028 0.000 1.049 93 R CB 0.281 30.599 30.300 0.030 0.000 0.956 93 R HN 0.170 nan 8.270 nan 0.000 0.422 94 R N 4.932 125.446 120.500 0.024 0.000 2.407 94 R HA 0.372 4.712 4.340 -0.000 0.000 0.303 94 R C -0.868 175.431 176.300 -0.002 0.000 0.981 94 R CA -0.479 55.613 56.100 -0.013 0.000 0.905 94 R CB 0.853 31.141 30.300 -0.020 0.000 1.099 94 R HN 0.594 nan 8.270 nan 0.000 0.459 95 I N 3.672 124.209 120.570 -0.055 0.000 2.465 95 I HA 0.295 4.464 4.170 -0.000 0.000 0.291 95 I C -0.764 175.333 176.117 -0.033 0.000 1.014 95 I CA -0.989 60.331 61.300 0.034 0.000 1.093 95 I CB 1.942 39.988 38.000 0.075 0.000 1.267 95 I HN 0.694 nan 8.210 nan 0.000 0.431 96 H N 5.044 124.180 119.070 0.109 0.000 2.472 96 H HA 0.613 5.169 4.556 -0.000 0.000 0.338 96 H C -1.109 174.285 175.328 0.110 0.000 1.133 96 H CA -0.352 55.709 56.048 0.021 0.000 1.216 96 H CB 1.451 31.193 29.762 -0.033 0.000 1.497 96 H HN 0.463 nan 8.280 nan 0.000 0.500 97 Y N -1.237 119.130 120.300 0.112 0.000 2.677 97 Y HA 0.693 5.242 4.550 -0.001 0.000 0.334 97 Y C -0.426 175.506 175.900 0.054 0.000 1.154 97 Y CA -1.344 56.794 58.100 0.064 0.000 1.070 97 Y CB 1.122 39.602 38.460 0.034 0.000 1.294 97 Y HN 0.543 nan 8.280 nan 0.000 0.475 98 S N -0.266 115.566 115.700 0.220 0.000 2.621 98 S HA 0.194 4.664 4.470 -0.000 0.000 0.302 98 S C 0.759 175.444 174.600 0.143 0.000 1.093 98 S CA -0.407 57.857 58.200 0.107 0.000 1.017 98 S CB 1.790 65.032 63.200 0.070 0.000 1.077 98 S HN 0.856 nan 8.310 nan 0.000 0.517 99 Q N 2.695 122.542 119.800 0.078 0.000 2.173 99 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 99 Q C 1.478 177.517 176.000 0.065 0.000 0.989 99 Q CA 2.653 58.499 55.803 0.071 0.000 0.872 99 Q CB -0.512 28.248 28.738 0.037 0.000 0.909 99 Q HN 0.795 nan 8.270 nan 0.000 0.420 100 N N -0.545 118.185 118.700 0.051 0.000 2.550 100 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 100 N C 0.628 176.154 175.510 0.027 0.000 1.110 100 N CA 1.216 54.284 53.050 0.029 0.000 0.912 100 N CB 0.024 38.520 38.487 0.015 0.000 0.968 100 N HN 0.300 nan 8.380 nan 0.000 0.448 101 D N -0.523 119.912 120.400 0.059 0.000 2.271 101 D HA -0.008 4.632 4.640 -0.000 0.000 0.206 101 D C -0.125 176.184 176.300 0.015 0.000 0.967 101 D CA 0.108 54.130 54.000 0.036 0.000 0.867 101 D CB 0.141 40.989 40.800 0.080 0.000 0.960 101 D HN 0.164 nan 8.370 nan 0.000 0.509 102 L N 2.017 123.268 121.223 0.047 0.000 2.559 102 L HA -0.008 4.332 4.340 -0.000 0.000 0.274 102 L C 0.757 177.639 176.870 0.019 0.000 1.205 102 L CA 0.221 55.078 54.840 0.029 0.000 0.907 102 L CB 0.252 42.346 42.059 0.057 0.000 1.153 102 L HN -0.148 nan 8.230 nan 0.000 0.490 103 V N 0.824 120.748 119.914 0.017 0.000 3.302 103 V HA 0.546 4.665 4.120 -0.000 0.000 0.304 103 V C 0.322 176.448 176.094 0.052 0.000 1.209 103 V CA -1.154 61.168 62.300 0.036 0.000 1.032 103 V CB 1.119 32.972 31.823 0.050 0.000 1.219 103 V HN 0.756 nan 8.190 nan 0.000 0.469 104 E N 0.335 120.580 120.200 0.075 0.000 2.452 104 E HA -0.013 4.337 4.350 -0.000 0.000 0.261 104 E C -0.727 175.980 176.600 0.178 0.000 0.987 104 E CA 0.078 56.543 56.400 0.109 0.000 0.926 104 E CB -0.071 29.691 29.700 0.103 0.000 0.934 104 E HN 1.014 nan 8.360 nan 0.000 0.452 105 Y N 2.489 122.804 120.300 0.025 0.000 2.947 105 Y HA -0.254 4.296 4.550 -0.001 0.000 0.124 105 Y C -1.410 174.501 175.900 0.017 0.000 1.908 105 Y CA 0.991 59.104 58.100 0.022 0.000 0.975 105 Y CB -1.394 37.080 38.460 0.023 0.000 1.591 105 Y HN 0.382 nan 8.280 nan 0.000 0.340 106 S N 6.118 121.644 115.700 -0.290 0.000 2.204 106 S HA 0.228 4.698 4.470 -0.000 0.000 0.178 106 S C -1.252 173.189 174.600 -0.265 0.000 1.493 106 S CA -0.194 57.833 58.200 -0.289 0.000 1.266 106 S CB 1.106 64.237 63.200 -0.116 0.000 1.232 106 S HN 0.506 nan 8.310 nan 0.000 0.406 107 P HA -0.135 nan 4.420 nan 0.000 0.216 107 P C 1.514 178.754 177.300 -0.101 0.000 1.153 107 P CA 1.095 64.057 63.100 -0.231 0.000 0.858 107 P CB 0.212 31.745 31.700 -0.278 0.000 0.789 108 V N -0.681 119.174 119.914 -0.098 0.000 2.795 108 V HA -0.047 4.073 4.120 -0.000 0.000 0.243 108 V C 2.397 178.558 176.094 0.113 0.000 1.069 108 V CA 2.154 64.463 62.300 0.015 0.000 1.089 108 V CB -1.280 30.538 31.823 -0.009 0.000 0.756 108 V HN 0.187 nan 8.190 nan 0.000 0.471 109 T N -2.145 112.427 114.554 0.031 0.000 2.867 109 T HA -0.165 4.184 4.350 -0.000 0.000 0.268 109 T C 1.633 176.474 174.700 0.235 0.000 1.057 109 T CA 1.641 63.813 62.100 0.121 0.000 1.136 109 T CB -0.634 68.168 68.868 -0.109 0.000 0.874 109 T HN 0.633 nan 8.240 nan 0.000 0.466 110 E N 1.469 121.734 120.200 0.107 0.000 2.233 110 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 110 E C 1.778 178.420 176.600 0.070 0.000 1.004 110 E CA 1.038 57.491 56.400 0.088 0.000 0.819 110 E CB -0.132 29.584 29.700 0.027 0.000 0.738 110 E HN 0.588 nan 8.360 nan 0.000 0.478 111 K N -0.177 120.263 120.400 0.067 0.000 2.387 111 K HA 0.083 4.403 4.320 -0.000 0.000 0.198 111 K C -0.102 176.297 176.600 -0.336 0.000 1.022 111 K CA 0.157 56.383 56.287 -0.102 0.000 1.128 111 K CB 0.443 32.865 32.500 -0.129 0.000 0.853 111 K HN 0.155 nan 8.250 nan 0.000 0.523 112 H N -0.202 118.887 119.070 0.032 0.000 2.790 112 H HA 0.194 4.750 4.556 -0.000 0.000 0.232 112 H C 0.800 176.001 175.328 -0.211 0.000 1.313 112 H CA -0.193 55.837 56.048 -0.030 0.000 1.011 112 H CB 0.271 30.053 29.762 0.033 0.000 2.105 112 H HN -0.051 nan 8.280 nan 0.000 0.580 113 L N -0.171 120.976 121.223 -0.126 0.000 2.072 113 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 113 L C 2.366 179.116 176.870 -0.200 0.000 1.079 113 L CA 1.888 56.576 54.840 -0.254 0.000 0.752 113 L CB -0.203 41.794 42.059 -0.104 0.000 0.906 113 L HN 0.506 nan 8.230 nan 0.000 0.436 114 T N -3.130 111.364 114.554 -0.099 0.000 2.770 114 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 114 T C 1.420 176.131 174.700 0.020 0.000 1.039 114 T CA 1.129 63.205 62.100 -0.040 0.000 1.142 114 T CB -0.334 68.516 68.868 -0.030 0.000 0.868 114 T HN 0.436 nan 8.240 nan 0.000 0.435 115 D N 1.393 121.797 120.400 0.007 0.000 2.367 115 D HA 0.261 4.901 4.640 -0.000 0.000 0.207 115 D C 1.320 177.557 176.300 -0.105 0.000 1.034 115 D CA 0.560 54.588 54.000 0.046 0.000 0.861 115 D CB -0.511 40.332 40.800 0.072 0.000 0.943 115 D HN 0.680 nan 8.370 nan 0.000 0.515 116 G N 0.548 109.218 108.800 -0.217 0.000 2.752 116 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.234 116 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.234 116 G C -0.592 174.215 174.900 -0.155 0.000 1.367 116 G CA 0.169 45.046 45.100 -0.372 0.000 0.879 116 G HN 0.311 nan 8.290 nan 0.000 0.563 117 M N 0.172 119.708 119.600 -0.106 0.000 2.520 117 M HA 0.481 4.960 4.480 -0.000 0.000 0.283 117 M C 0.533 176.779 176.300 -0.091 0.000 1.237 117 M CA -0.319 54.909 55.300 -0.120 0.000 0.885 117 M CB 2.682 35.220 32.600 -0.104 0.000 1.727 117 M HN 1.104 nan 8.290 nan 0.000 0.468 118 T N -1.388 113.115 114.554 -0.085 0.000 2.849 118 T HA 0.333 4.683 4.350 -0.000 0.000 0.284 118 T C 1.043 175.720 174.700 -0.038 0.000 1.004 118 T CA -0.891 61.183 62.100 -0.042 0.000 1.021 118 T CB 0.945 69.803 68.868 -0.016 0.000 1.013 118 T HN 0.407 nan 8.240 nan 0.000 0.527 119 V N 1.144 121.051 119.914 -0.012 0.000 2.392 119 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 119 V C 2.995 179.081 176.094 -0.014 0.000 1.059 119 V CA 2.121 64.412 62.300 -0.016 0.000 1.051 119 V CB -1.038 30.792 31.823 0.013 0.000 0.658 119 V HN 0.918 nan 8.190 nan 0.000 0.455 120 R N 0.197 120.731 120.500 0.055 0.000 2.080 120 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 120 R C 2.316 178.635 176.300 0.032 0.000 1.137 120 R CA 2.204 58.400 56.100 0.160 0.000 0.943 120 R CB -0.254 30.156 30.300 0.184 0.000 0.846 120 R HN 0.617 nan 8.270 nan 0.000 0.431 121 E N 0.052 120.236 120.200 -0.028 0.000 2.153 121 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 121 E C 1.885 178.376 176.600 -0.183 0.000 0.988 121 E CA 0.771 57.113 56.400 -0.097 0.000 0.811 121 E CB 0.042 29.665 29.700 -0.129 0.000 0.746 121 E HN 0.188 nan 8.360 nan 0.000 0.466 122 L N 0.227 121.336 121.223 -0.189 0.000 2.072 122 L HA -0.124 4.215 4.340 -0.000 0.000 0.205 122 L C 2.301 178.974 176.870 -0.328 0.000 1.079 122 L CA 1.226 55.934 54.840 -0.221 0.000 0.752 122 L CB -0.842 41.115 42.059 -0.170 0.000 0.906 122 L HN 0.262 nan 8.230 nan 0.000 0.436 123 c N -1.558 116.771 118.600 -0.451 0.000 2.425 123 c HA -0.143 4.427 4.570 -0.000 0.000 0.277 123 c C 3.302 176.757 174.090 -1.058 0.000 1.280 123 c CA 1.253 57.108 56.329 -0.790 0.000 1.744 123 c CB -0.658 41.180 42.510 -1.121 0.000 1.989 123 c HN 0.654 nan 8.230 nan 0.000 0.491 124 S N 0.532 115.651 115.700 -0.967 0.000 2.356 124 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 124 S C 2.015 176.383 174.600 -0.387 0.000 1.032 124 S CA 1.753 59.520 58.200 -0.722 0.000 1.005 124 S CB -0.308 62.748 63.200 -0.240 0.000 0.867 124 S HN 0.621 nan 8.310 nan 0.000 0.449 125 A N 1.065 123.705 122.820 -0.300 0.000 1.969 125 A HA 0.329 4.648 4.320 -0.000 0.000 0.218 125 A C 2.422 179.879 177.584 -0.212 0.000 1.169 125 A CA 1.660 53.572 52.037 -0.208 0.000 0.635 125 A CB -1.204 17.687 19.000 -0.182 0.000 0.810 125 A HN 0.767 nan 8.150 nan 0.000 0.445 126 A N -0.110 122.547 122.820 -0.272 0.000 1.872 126 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 126 A C 2.118 179.569 177.584 -0.223 0.000 1.187 126 A CA 1.450 53.341 52.037 -0.243 0.000 0.614 126 A CB -0.463 18.367 19.000 -0.283 0.000 0.826 126 A HN 0.458 nan 8.150 nan 0.000 0.442 127 I N -1.396 119.012 120.570 -0.269 0.000 2.333 127 I HA -0.134 4.036 4.170 -0.000 0.000 0.246 127 I C 2.537 178.592 176.117 -0.103 0.000 1.106 127 I CA 1.522 62.712 61.300 -0.183 0.000 1.411 127 I CB -0.359 37.535 38.000 -0.178 0.000 1.082 127 I HN 0.227 nan 8.210 nan 0.000 0.420 128 T N 0.284 114.769 114.554 -0.115 0.000 2.896 128 T HA 0.033 4.383 4.350 -0.000 0.000 0.263 128 T C 1.536 176.222 174.700 -0.023 0.000 1.050 128 T CA 1.054 63.126 62.100 -0.047 0.000 1.140 128 T CB 0.135 68.979 68.868 -0.039 0.000 0.877 128 T HN 0.099 nan 8.240 nan 0.000 0.457 129 M N 0.014 119.591 119.600 -0.038 0.000 2.306 129 M HA 0.358 4.838 4.480 -0.000 0.000 0.292 129 M C 1.073 177.423 176.300 0.084 0.000 1.018 129 M CA 0.127 55.435 55.300 0.014 0.000 1.007 129 M CB 0.069 32.649 32.600 -0.034 0.000 1.510 129 M HN 0.128 nan 8.290 nan 0.000 0.537 130 S N 2.291 118.013 115.700 0.036 0.000 3.473 130 S HA -0.145 4.325 4.470 -0.000 0.000 0.339 130 S C 0.211 174.882 174.600 0.118 0.000 1.148 130 S CA 0.624 58.877 58.200 0.088 0.000 0.969 130 S CB -1.245 62.056 63.200 0.168 0.000 0.936 130 S HN 0.675 nan 8.310 nan 0.000 0.530 131 D N 0.872 121.230 120.400 -0.069 0.000 2.487 131 D HA 0.035 4.674 4.640 -0.000 0.000 0.243 131 D C 1.295 177.540 176.300 -0.092 0.000 1.154 131 D CA 0.150 54.026 54.000 -0.206 0.000 0.876 131 D CB 0.331 40.996 40.800 -0.223 0.000 1.161 131 D HN 0.401 nan 8.370 nan 0.000 0.478 132 N N 2.387 121.061 118.700 -0.045 0.000 2.173 132 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 132 N C 1.565 177.085 175.510 0.017 0.000 1.025 132 N CA 0.972 54.055 53.050 0.056 0.000 0.852 132 N CB -0.225 38.342 38.487 0.133 0.000 0.998 132 N HN 0.443 nan 8.380 nan 0.000 0.427 133 T N 1.484 116.006 114.554 -0.053 0.000 2.788 133 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 133 T C 1.991 176.605 174.700 -0.143 0.000 1.044 133 T CA 1.258 63.300 62.100 -0.097 0.000 1.139 133 T CB -0.295 68.472 68.868 -0.167 0.000 0.867 133 T HN 0.314 nan 8.240 nan 0.000 0.454 134 A N 1.578 124.297 122.820 -0.169 0.000 1.892 134 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 134 A C 2.652 180.169 177.584 -0.112 0.000 1.188 134 A CA 2.070 53.999 52.037 -0.180 0.000 0.631 134 A CB -1.186 17.700 19.000 -0.190 0.000 0.822 134 A HN 0.526 nan 8.150 nan 0.000 0.447 135 A N -0.058 122.726 122.820 -0.059 0.000 1.902 135 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 135 A C 1.971 179.619 177.584 0.108 0.000 1.181 135 A CA 1.863 53.903 52.037 0.005 0.000 0.623 135 A CB -0.646 18.394 19.000 0.066 0.000 0.818 135 A HN 0.553 nan 8.150 nan 0.000 0.443 136 N N 0.093 118.890 118.700 0.161 0.000 2.058 136 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 136 N C 1.521 177.185 175.510 0.257 0.000 1.037 136 N CA 1.257 54.499 53.050 0.319 0.000 0.848 136 N CB -0.619 38.047 38.487 0.298 0.000 1.021 136 N HN 0.254 nan 8.380 nan 0.000 0.422 137 L N 1.215 122.485 121.223 0.078 0.000 2.064 137 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 137 L C 2.210 179.110 176.870 0.050 0.000 1.077 137 L CA 1.285 56.139 54.840 0.024 0.000 0.766 137 L CB -1.247 40.745 42.059 -0.112 0.000 0.890 137 L HN 0.220 nan 8.230 nan 0.000 0.435 138 L N -1.968 119.265 121.223 0.017 0.000 2.156 138 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 138 L C 2.444 179.324 176.870 0.017 0.000 1.095 138 L CA 0.529 55.366 54.840 -0.006 0.000 0.770 138 L CB -0.313 41.712 42.059 -0.057 0.000 0.914 138 L HN 0.225 nan 8.230 nan 0.000 0.439 139 L N -0.886 120.363 121.223 0.042 0.000 2.046 139 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 139 L C 2.619 179.524 176.870 0.059 0.000 1.077 139 L CA 1.470 56.275 54.840 -0.058 0.000 0.747 139 L CB -0.747 41.105 42.059 -0.345 0.000 0.896 139 L HN 0.231 nan 8.230 nan 0.000 0.432 140 T N -1.405 113.312 114.554 0.272 0.000 2.665 140 T HA -0.250 4.099 4.350 -0.000 0.000 0.268 140 T C 1.871 176.650 174.700 0.132 0.000 1.035 140 T CA 1.993 64.259 62.100 0.277 0.000 1.151 140 T CB -0.415 68.588 68.868 0.225 0.000 0.862 140 T HN 0.316 nan 8.240 nan 0.000 0.438 141 T N 2.188 116.791 114.554 0.082 0.000 2.680 141 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 141 T C 1.759 176.475 174.700 0.026 0.000 1.033 141 T CA 1.721 63.846 62.100 0.041 0.000 1.152 141 T CB -0.457 68.420 68.868 0.014 0.000 0.859 141 T HN 0.723 nan 8.240 nan 0.000 0.452 142 I N -3.103 117.475 120.570 0.013 0.000 4.018 142 I HA 0.563 4.733 4.170 -0.000 0.000 0.337 142 I C 1.237 177.360 176.117 0.010 0.000 1.327 142 I CA 0.212 61.507 61.300 -0.008 0.000 1.100 142 I CB 0.453 38.422 38.000 -0.051 0.000 1.025 142 I HN 0.251 nan 8.210 nan 0.000 0.396 143 G N 0.868 109.693 108.800 0.042 0.000 2.138 143 G HA2 0.161 4.121 3.960 -0.000 0.000 0.193 143 G HA3 0.161 4.121 3.960 -0.000 0.000 0.193 143 G C 0.626 175.559 174.900 0.055 0.000 0.998 143 G CA -0.241 44.898 45.100 0.065 0.000 0.668 143 G HN 1.503 nan 8.290 nan 0.000 0.516 144 G N -1.070 107.714 108.800 -0.026 0.000 2.757 144 G HA2 0.175 4.135 3.960 -0.000 0.000 0.638 144 G HA3 0.175 4.135 3.960 -0.000 0.000 0.638 144 G C -0.913 173.781 174.900 -0.344 0.000 1.344 144 G CA 0.177 45.112 45.100 -0.275 0.000 0.855 144 G HN 0.553 nan 8.290 nan 0.000 0.537 145 P HA -0.133 nan 4.420 nan 0.000 0.217 145 P C 1.885 179.077 177.300 -0.180 0.000 1.151 145 P CA 2.320 65.181 63.100 -0.397 0.000 0.849 145 P CB -0.082 31.338 31.700 -0.467 0.000 0.787 146 K N -0.567 119.765 120.400 -0.113 0.000 2.147 146 K HA -0.145 4.174 4.320 -0.000 0.000 0.205 146 K C 1.781 178.370 176.600 -0.019 0.000 1.049 146 K CA 1.070 57.329 56.287 -0.046 0.000 0.936 146 K CB -0.553 31.939 32.500 -0.014 0.000 0.722 146 K HN 0.188 nan 8.250 nan 0.000 0.446 147 E N 1.483 121.671 120.200 -0.021 0.000 2.112 147 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 147 E C 2.113 178.750 176.600 0.062 0.000 0.979 147 E CA 0.371 56.782 56.400 0.019 0.000 0.814 147 E CB -0.252 29.454 29.700 0.010 0.000 0.762 147 E HN 0.257 nan 8.360 nan 0.000 0.460 148 L N 1.142 122.380 121.223 0.026 0.000 2.013 148 L HA -0.216 4.123 4.340 -0.000 0.000 0.212 148 L C 2.179 179.139 176.870 0.151 0.000 1.073 148 L CA 1.644 56.546 54.840 0.104 0.000 0.753 148 L CB -0.472 41.616 42.059 0.049 0.000 0.890 148 L HN 0.174 nan 8.230 nan 0.000 0.432 149 T N -0.205 114.388 114.554 0.064 0.000 2.788 149 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 149 T C 1.859 176.620 174.700 0.101 0.000 1.044 149 T CA 1.192 63.331 62.100 0.065 0.000 1.139 149 T CB -0.244 68.634 68.868 0.017 0.000 0.867 149 T HN 0.537 nan 8.240 nan 0.000 0.454 150 A N 1.290 124.165 122.820 0.093 0.000 1.877 150 A HA -0.030 4.289 4.320 -0.000 0.000 0.216 150 A C 1.998 179.682 177.584 0.167 0.000 1.186 150 A CA 1.401 53.498 52.037 0.100 0.000 0.620 150 A CB -0.997 18.045 19.000 0.070 0.000 0.822 150 A HN 0.485 nan 8.150 nan 0.000 0.443 151 F N 0.455 120.432 119.950 0.045 0.000 2.095 151 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 151 F C 1.776 177.605 175.800 0.049 0.000 1.104 151 F CA 1.571 59.597 58.000 0.044 0.000 1.232 151 F CB -0.386 38.633 39.000 0.032 0.000 0.987 151 F HN 0.138 nan 8.300 nan 0.000 0.475 152 L N 0.370 121.510 121.223 -0.139 0.000 2.012 152 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 152 L C 2.715 179.458 176.870 -0.212 0.000 1.073 152 L CA 2.033 56.728 54.840 -0.243 0.000 0.748 152 L CB -1.837 40.199 42.059 -0.039 0.000 0.891 152 L HN 0.351 nan 8.230 nan 0.000 0.431 153 H N -0.029 118.955 119.070 -0.144 0.000 2.353 153 H HA -0.112 4.443 4.556 -0.000 0.000 0.300 153 H C 1.697 176.954 175.328 -0.118 0.000 1.090 153 H CA 1.550 57.542 56.048 -0.093 0.000 1.327 153 H CB 0.280 30.074 29.762 0.052 0.000 1.383 153 H HN 0.359 nan 8.280 nan 0.000 0.508 154 N N 0.867 119.591 118.700 0.040 0.000 2.520 154 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 154 N C 1.692 177.131 175.510 -0.118 0.000 1.068 154 N CA 1.197 54.250 53.050 0.005 0.000 0.911 154 N CB -0.192 38.318 38.487 0.038 0.000 0.961 154 N HN 0.619 nan 8.380 nan 0.000 0.446 155 M N -3.703 115.744 119.600 -0.255 0.000 2.356 155 M HA 0.456 4.936 4.480 -0.000 0.000 0.262 155 M C 0.884 177.022 176.300 -0.271 0.000 1.097 155 M CA 0.145 55.289 55.300 -0.259 0.000 0.991 155 M CB 0.844 33.231 32.600 -0.356 0.000 1.450 155 M HN -0.072 nan 8.290 nan 0.000 0.495 156 G N 0.532 109.099 108.800 -0.388 0.000 2.163 156 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.213 156 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.213 156 G C -0.589 173.892 174.900 -0.698 0.000 0.991 156 G CA 0.032 44.813 45.100 -0.531 0.000 0.653 156 G HN 0.548 nan 8.290 nan 0.000 0.518 157 D N 0.394 120.444 120.400 -0.583 0.000 2.428 157 D HA 0.477 5.117 4.640 -0.000 0.000 0.221 157 D C 0.797 176.832 176.300 -0.442 0.000 1.123 157 D CA -0.506 53.248 54.000 -0.410 0.000 0.869 157 D CB -0.049 40.622 40.800 -0.216 0.000 1.032 157 D HN 0.498 nan 8.370 nan 0.000 0.506 158 H N 1.574 120.536 119.070 -0.180 0.000 2.537 158 H HA 0.208 4.764 4.556 -0.000 0.000 0.295 158 H C 1.148 176.464 175.328 -0.020 0.000 1.054 158 H CA -0.272 55.682 56.048 -0.156 0.000 1.156 158 H CB 0.979 30.613 29.762 -0.214 0.000 1.468 158 H HN 0.175 nan 8.280 nan 0.000 0.551 159 V N -0.942 118.997 119.914 0.041 0.000 3.029 159 V HA -0.008 4.112 4.120 -0.000 0.000 0.230 159 V C 0.960 177.068 176.094 0.025 0.000 1.254 159 V CA 0.430 62.751 62.300 0.036 0.000 1.276 159 V CB 0.576 32.408 31.823 0.015 0.000 1.080 159 V HN 0.219 nan 8.190 nan 0.000 0.495 160 T N 4.290 118.852 114.554 0.012 0.000 2.940 160 T HA 0.392 4.742 4.350 -0.000 0.000 0.309 160 T C -0.111 174.603 174.700 0.024 0.000 1.056 160 T CA 0.239 62.349 62.100 0.016 0.000 1.137 160 T CB 0.021 68.904 68.868 0.024 0.000 0.976 160 T HN 0.644 nan 8.240 nan 0.000 0.547 161 R N 1.505 122.009 120.500 0.006 0.000 2.522 161 R HA 0.631 4.971 4.340 -0.000 0.000 0.273 161 R C -2.005 174.262 176.300 -0.055 0.000 1.133 161 R CA -1.039 55.056 56.100 -0.008 0.000 0.969 161 R CB 0.750 31.047 30.300 -0.005 0.000 1.235 161 R HN 0.442 nan 8.270 nan 0.000 0.433 162 L N 2.177 123.348 121.223 -0.087 0.000 2.317 162 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 162 L C -0.415 176.346 176.870 -0.182 0.000 1.024 162 L CA 0.127 54.853 54.840 -0.189 0.000 0.810 162 L CB 1.713 43.598 42.059 -0.290 0.000 1.240 162 L HN 0.834 nan 8.230 nan 0.000 0.427 163 D N 2.689 122.975 120.400 -0.189 0.000 2.403 163 D HA 0.178 4.817 4.640 -0.000 0.000 0.280 163 D C 0.297 176.527 176.300 -0.117 0.000 1.091 163 D CA 0.196 54.121 54.000 -0.124 0.000 0.884 163 D CB 1.005 41.763 40.800 -0.070 0.000 1.427 163 D HN 0.457 nan 8.370 nan 0.000 0.504 164 R N -0.493 119.918 120.500 -0.149 0.000 2.960 164 R HA 0.495 4.835 4.340 -0.000 0.000 0.249 164 R C -0.846 175.364 176.300 -0.150 0.000 1.192 164 R CA -0.775 55.307 56.100 -0.031 0.000 1.035 164 R CB 1.328 31.649 30.300 0.035 0.000 1.234 164 R HN -0.134 nan 8.270 nan 0.000 0.493 165 W N 0.144 121.395 121.300 -0.082 0.000 2.568 165 W HA 0.345 5.005 4.660 0.000 0.000 0.396 165 W C 0.178 176.677 176.519 -0.035 0.000 1.554 165 W CA -0.502 56.806 57.345 -0.062 0.000 1.605 165 W CB 0.313 29.760 29.460 -0.021 0.000 1.543 165 W HN 0.131 nan 8.180 nan 0.000 0.692 166 E N 1.180 121.550 120.200 0.283 0.000 2.331 166 E HA 0.136 4.486 4.350 -0.000 0.000 0.272 166 E C -1.730 174.971 176.600 0.168 0.000 1.036 166 E CA -1.359 55.164 56.400 0.204 0.000 0.864 166 E CB 1.088 30.923 29.700 0.226 0.000 1.035 166 E HN 0.033 nan 8.360 nan 0.000 0.408 167 P HA 0.034 nan 4.420 nan 0.000 0.261 167 P C 0.569 177.921 177.300 0.087 0.000 1.268 167 P CA 0.245 63.412 63.100 0.112 0.000 0.833 167 P CB 0.404 32.160 31.700 0.093 0.000 1.231 168 E N 0.832 121.083 120.200 0.084 0.000 2.478 168 E HA -0.075 4.275 4.350 -0.000 0.000 0.198 168 E C 1.361 177.983 176.600 0.037 0.000 1.046 168 E CA 0.712 57.148 56.400 0.060 0.000 0.870 168 E CB -0.747 28.990 29.700 0.061 0.000 0.818 168 E HN 0.310 nan 8.360 nan 0.000 0.527 169 L N -1.379 119.858 121.223 0.023 0.000 2.552 169 L HA 0.292 4.632 4.340 -0.000 0.000 0.227 169 L C 1.560 178.428 176.870 -0.003 0.000 1.146 169 L CA 1.265 56.086 54.840 -0.032 0.000 0.858 169 L CB -0.457 41.514 42.059 -0.147 0.000 0.969 169 L HN -0.005 nan 8.230 nan 0.000 0.451 170 G N -0.293 108.527 108.800 0.034 0.000 4.125 170 G HA2 0.159 4.119 3.960 -0.000 0.000 0.301 170 G HA3 0.159 4.119 3.960 -0.000 0.000 0.301 170 G C 0.852 175.774 174.900 0.037 0.000 1.273 170 G CA 0.030 45.158 45.100 0.046 0.000 1.095 170 G HN 0.461 nan 8.290 nan 0.000 0.582 171 E N 0.730 120.944 120.200 0.024 0.000 2.190 171 E HA 0.274 4.624 4.350 -0.000 0.000 0.191 171 E C 1.740 178.351 176.600 0.018 0.000 0.978 171 E CA 0.695 57.108 56.400 0.021 0.000 0.839 171 E CB -0.035 29.674 29.700 0.016 0.000 0.787 171 E HN 0.477 nan 8.360 nan 0.000 0.473 172 A N 0.646 123.473 122.820 0.013 0.000 2.745 172 A HA -0.205 4.115 4.320 -0.000 0.000 0.296 172 A C 0.165 177.751 177.584 0.002 0.000 1.500 172 A CA 0.649 52.692 52.037 0.010 0.000 0.766 172 A CB -2.712 16.306 19.000 0.031 0.000 1.030 172 A HN 0.393 nan 8.150 nan 0.000 0.489 173 I N 0.602 121.170 120.570 -0.004 0.000 2.752 173 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 173 I C -1.559 174.546 176.117 -0.019 0.000 1.197 173 I CA -1.219 60.076 61.300 -0.008 0.000 1.432 173 I CB 0.324 38.319 38.000 -0.008 0.000 1.359 173 I HN 0.180 nan 8.210 nan 0.000 0.571 174 P HA -0.012 nan 4.420 nan 0.000 0.262 174 P C 0.056 177.332 177.300 -0.040 0.000 1.182 174 P CA 0.462 63.544 63.100 -0.031 0.000 0.761 174 P CB 0.296 31.982 31.700 -0.022 0.000 0.795 175 N N -0.620 118.044 118.700 -0.058 0.000 2.967 175 N HA -0.185 4.555 4.740 -0.000 0.000 0.218 175 N C 0.072 175.550 175.510 -0.054 0.000 0.870 175 N CA 1.184 54.198 53.050 -0.060 0.000 1.030 175 N CB -1.525 36.935 38.487 -0.046 0.000 1.027 175 N HN 0.520 nan 8.380 nan 0.000 0.603 176 D N 1.853 122.225 120.400 -0.046 0.000 2.401 176 D HA 0.084 4.724 4.640 -0.000 0.000 0.254 176 D C 0.908 177.179 176.300 -0.050 0.000 1.192 176 D CA 0.500 54.476 54.000 -0.039 0.000 0.885 176 D CB 0.493 41.275 40.800 -0.029 0.000 1.147 176 D HN 0.216 nan 8.370 nan 0.000 0.478 177 E N 2.623 122.795 120.200 -0.047 0.000 2.489 177 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 177 E C 0.250 176.822 176.600 -0.046 0.000 1.057 177 E CA -0.064 56.306 56.400 -0.051 0.000 0.866 177 E CB 0.448 30.121 29.700 -0.044 0.000 0.916 177 E HN 0.314 nan 8.360 nan 0.000 0.500 178 R N 1.875 122.350 120.500 -0.041 0.000 2.570 178 R HA -0.032 4.308 4.340 -0.000 0.000 0.277 178 R C -0.242 176.024 176.300 -0.057 0.000 1.039 178 R CA 0.270 56.343 56.100 -0.045 0.000 1.065 178 R CB 0.219 30.497 30.300 -0.037 0.000 0.964 178 R HN 0.053 nan 8.270 nan 0.000 0.428 179 D N -0.002 120.354 120.400 -0.074 0.000 2.800 179 D HA -0.147 4.492 4.640 -0.000 0.000 0.232 179 D C -0.187 176.072 176.300 -0.069 0.000 1.137 179 D CA 1.756 55.700 54.000 -0.093 0.000 0.718 179 D CB -1.279 39.459 40.800 -0.102 0.000 1.084 179 D HN 0.742 nan 8.370 nan 0.000 0.432 180 T N -3.937 110.579 114.554 -0.063 0.000 2.942 180 T HA 0.740 5.090 4.350 -0.000 0.000 0.289 180 T C 0.064 174.728 174.700 -0.061 0.000 1.044 180 T CA -0.421 61.636 62.100 -0.072 0.000 1.023 180 T CB 3.439 72.261 68.868 -0.077 0.000 1.123 180 T HN 0.027 nan 8.240 nan 0.000 0.512 181 T N 0.254 114.754 114.554 -0.090 0.000 2.804 181 T HA 0.690 5.039 4.350 -0.000 0.000 0.290 181 T C -1.242 173.446 174.700 -0.019 0.000 1.099 181 T CA -0.927 61.145 62.100 -0.045 0.000 1.011 181 T CB 1.413 70.273 68.868 -0.014 0.000 1.291 181 T HN 0.741 nan 8.240 nan 0.000 0.523 182 M N 1.858 121.482 119.600 0.041 0.000 2.508 182 M HA 0.381 4.861 4.480 -0.000 0.000 0.327 182 M C -1.822 174.569 176.300 0.151 0.000 1.160 182 M CA -2.186 53.182 55.300 0.113 0.000 0.980 182 M CB 2.211 34.858 32.600 0.078 0.000 1.693 182 M HN 0.363 nan 8.290 nan 0.000 0.452 183 P HA -0.175 nan 4.420 nan 0.000 0.215 183 P C 1.004 178.365 177.300 0.102 0.000 1.157 183 P CA 1.745 64.959 63.100 0.191 0.000 0.874 183 P CB 0.002 31.786 31.700 0.141 0.000 0.790 184 A N -0.348 122.519 122.820 0.079 0.000 1.933 184 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 184 A C 2.296 179.900 177.584 0.033 0.000 1.175 184 A CA 2.199 54.262 52.037 0.043 0.000 0.628 184 A CB -1.553 17.469 19.000 0.037 0.000 0.814 184 A HN 0.211 nan 8.150 nan 0.000 0.444 185 A N -0.903 121.941 122.820 0.040 0.000 1.854 185 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 185 A C 2.170 179.772 177.584 0.030 0.000 1.192 185 A CA 2.200 54.249 52.037 0.019 0.000 0.611 185 A CB -0.579 18.430 19.000 0.014 0.000 0.832 185 A HN 0.581 nan 8.150 nan 0.000 0.442 186 M N 0.697 120.341 119.600 0.072 0.000 2.106 186 M HA -0.149 4.331 4.480 -0.000 0.000 0.259 186 M C 2.022 178.360 176.300 0.064 0.000 1.068 186 M CA 1.954 57.313 55.300 0.098 0.000 1.100 186 M CB -0.751 31.970 32.600 0.202 0.000 1.351 186 M HN 0.384 nan 8.290 nan 0.000 0.404 187 A N -1.629 121.218 122.820 0.045 0.000 1.872 187 A HA -0.089 4.230 4.320 -0.000 0.000 0.214 187 A C 2.219 179.809 177.584 0.009 0.000 1.187 187 A CA 2.049 54.095 52.037 0.015 0.000 0.614 187 A CB -1.311 17.683 19.000 -0.009 0.000 0.826 187 A HN 0.546 nan 8.150 nan 0.000 0.442 188 T N -0.269 114.286 114.554 0.003 0.000 2.788 188 T HA -0.107 4.242 4.350 -0.000 0.000 0.268 188 T C 1.970 176.662 174.700 -0.014 0.000 1.044 188 T CA 1.969 64.063 62.100 -0.010 0.000 1.139 188 T CB -0.364 68.491 68.868 -0.021 0.000 0.867 188 T HN 0.542 nan 8.240 nan 0.000 0.454 189 T N 1.966 116.515 114.554 -0.010 0.000 2.770 189 T HA 0.044 4.393 4.350 -0.000 0.000 0.258 189 T C 1.874 176.582 174.700 0.014 0.000 1.039 189 T CA 0.651 62.742 62.100 -0.015 0.000 1.143 189 T CB -0.431 68.428 68.868 -0.014 0.000 0.866 189 T HN 0.134 nan 8.240 nan 0.000 0.428 190 L N 1.651 122.895 121.223 0.035 0.000 2.081 190 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 190 L C 2.449 179.345 176.870 0.043 0.000 1.080 190 L CA 1.820 56.690 54.840 0.050 0.000 0.754 190 L CB -0.491 41.598 42.059 0.051 0.000 0.893 190 L HN 0.102 nan 8.230 nan 0.000 0.433 191 R N -0.509 120.007 120.500 0.027 0.000 2.081 191 R HA -0.175 4.164 4.340 -0.000 0.000 0.235 191 R C 2.322 178.633 176.300 0.017 0.000 1.131 191 R CA 1.708 57.822 56.100 0.023 0.000 0.960 191 R CB -0.149 30.159 30.300 0.012 0.000 0.856 191 R HN 0.360 nan 8.270 nan 0.000 0.436 192 K N 0.053 120.456 120.400 0.006 0.000 2.097 192 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 192 K C 2.001 178.613 176.600 0.019 0.000 1.049 192 K CA 1.025 57.311 56.287 -0.001 0.000 0.933 192 K CB -0.092 32.390 32.500 -0.029 0.000 0.717 192 K HN 0.093 nan 8.250 nan 0.000 0.442 193 L N 0.841 122.087 121.223 0.038 0.000 2.046 193 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 193 L C 2.000 178.907 176.870 0.062 0.000 1.077 193 L CA 1.630 56.513 54.840 0.072 0.000 0.747 193 L CB -0.568 41.552 42.059 0.101 0.000 0.896 193 L HN 0.184 nan 8.230 nan 0.000 0.432 194 L N -2.538 118.717 121.223 0.053 0.000 2.418 194 L HA -0.043 4.297 4.340 -0.000 0.000 0.218 194 L C 1.796 178.682 176.870 0.026 0.000 1.125 194 L CA 0.793 55.661 54.840 0.047 0.000 0.835 194 L CB -0.203 41.892 42.059 0.060 0.000 0.953 194 L HN 0.240 nan 8.230 nan 0.000 0.454 195 T N -1.642 112.924 114.554 0.021 0.000 3.010 195 T HA 0.203 4.553 4.350 -0.000 0.000 0.253 195 T C 0.848 175.551 174.700 0.005 0.000 0.939 195 T CA 0.306 62.411 62.100 0.009 0.000 0.910 195 T CB 0.511 69.384 68.868 0.010 0.000 1.226 195 T HN 0.326 nan 8.240 nan 0.000 0.508 196 G N 0.482 109.287 108.800 0.009 0.000 2.535 196 G HA2 0.339 4.299 3.960 -0.000 0.000 0.282 196 G HA3 0.339 4.299 3.960 -0.000 0.000 0.282 196 G C 0.182 175.087 174.900 0.009 0.000 1.350 196 G CA -0.170 44.933 45.100 0.005 0.000 1.039 196 G HN 0.175 nan 8.290 nan 0.000 0.509 197 E N -1.097 119.107 120.200 0.007 0.000 2.465 197 E HA 0.106 4.456 4.350 -0.000 0.000 0.191 197 E C 2.045 178.658 176.600 0.022 0.000 1.053 197 E CA -0.313 56.094 56.400 0.011 0.000 0.869 197 E CB 0.066 29.770 29.700 0.007 0.000 0.977 197 E HN 0.291 nan 8.360 nan 0.000 0.483 198 L N -0.123 121.118 121.223 0.029 0.000 1.994 198 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 198 L C 0.185 177.101 176.870 0.076 0.000 1.071 198 L CA 1.412 56.283 54.840 0.052 0.000 0.745 198 L CB -0.108 41.982 42.059 0.052 0.000 0.892 198 L HN 0.101 nan 8.230 nan 0.000 0.431 199 L N -1.178 120.086 121.223 0.067 0.000 2.352 199 L HA 0.344 4.683 4.340 -0.000 0.000 0.269 199 L C 0.636 177.524 176.870 0.030 0.000 1.034 199 L CA -0.385 54.490 54.840 0.058 0.000 0.806 199 L CB 0.816 42.911 42.059 0.060 0.000 1.244 199 L HN 0.213 nan 8.230 nan 0.000 0.447 200 T N -0.981 113.584 114.554 0.020 0.000 2.856 200 T HA 0.228 4.578 4.350 -0.000 0.000 0.306 200 T C 1.497 176.193 174.700 -0.007 0.000 1.062 200 T CA -0.322 61.781 62.100 0.005 0.000 1.083 200 T CB 0.306 69.174 68.868 -0.000 0.000 0.984 200 T HN 0.471 nan 8.240 nan 0.000 0.542 201 L N 0.953 122.168 121.223 -0.014 0.000 2.079 201 L HA 0.136 4.476 4.340 -0.000 0.000 0.210 201 L C 2.778 179.625 176.870 -0.039 0.000 1.081 201 L CA 1.786 56.612 54.840 -0.024 0.000 0.752 201 L CB -1.864 40.180 42.059 -0.025 0.000 0.896 201 L HN 0.781 nan 8.230 nan 0.000 0.433 202 A N -0.382 122.413 122.820 -0.041 0.000 1.940 202 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 202 A C 2.476 180.010 177.584 -0.084 0.000 1.176 202 A CA 2.082 54.082 52.037 -0.061 0.000 0.631 202 A CB -0.917 18.051 19.000 -0.052 0.000 0.814 202 A HN 0.554 nan 8.150 nan 0.000 0.446 203 S N -0.847 114.818 115.700 -0.059 0.000 2.377 203 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 203 S C 2.061 176.628 174.600 -0.055 0.000 1.030 203 S CA 0.825 58.989 58.200 -0.061 0.000 0.970 203 S CB -0.244 62.947 63.200 -0.014 0.000 0.830 203 S HN 0.617 nan 8.310 nan 0.000 0.473 204 R N 1.007 121.491 120.500 -0.028 0.000 2.091 204 R HA -0.150 4.189 4.340 -0.000 0.000 0.238 204 R C 2.477 178.752 176.300 -0.041 0.000 1.136 204 R CA 1.514 57.606 56.100 -0.014 0.000 0.959 204 R CB -0.397 29.899 30.300 -0.006 0.000 0.856 204 R HN 0.284 nan 8.270 nan 0.000 0.437 205 Q N 1.094 120.851 119.800 -0.071 0.000 2.079 205 Q HA -0.211 4.128 4.340 -0.000 0.000 0.200 205 Q C 2.062 177.964 176.000 -0.162 0.000 0.974 205 Q CA 1.793 57.541 55.803 -0.091 0.000 0.840 205 Q CB -0.129 28.553 28.738 -0.092 0.000 0.898 205 Q HN 0.185 nan 8.270 nan 0.000 0.430 206 Q N -0.559 119.085 119.800 -0.259 0.000 2.079 206 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 206 Q C 1.789 177.443 176.000 -0.576 0.000 0.974 206 Q CA 1.337 56.812 55.803 -0.546 0.000 0.840 206 Q CB -0.555 27.785 28.738 -0.663 0.000 0.898 206 Q HN 0.446 nan 8.270 nan 0.000 0.430 207 L N 0.080 121.173 121.223 -0.217 0.000 1.989 207 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 207 L C 2.259 179.195 176.870 0.109 0.000 1.071 207 L CA 1.877 56.760 54.840 0.072 0.000 0.749 207 L CB -0.814 41.313 42.059 0.114 0.000 0.890 207 L HN 0.493 nan 8.230 nan 0.000 0.431 208 I N -0.998 119.606 120.570 0.057 0.000 2.394 208 I HA -0.261 3.908 4.170 -0.000 0.000 0.251 208 I C 1.729 177.919 176.117 0.121 0.000 1.136 208 I CA 1.218 62.591 61.300 0.121 0.000 1.425 208 I CB -0.196 37.887 38.000 0.138 0.000 1.079 208 I HN 0.316 nan 8.210 nan 0.000 0.425 209 D N 0.163 120.570 120.400 0.012 0.000 2.178 209 D HA -0.214 4.426 4.640 -0.000 0.000 0.201 209 D C 1.807 178.152 176.300 0.074 0.000 0.980 209 D CA 1.085 55.081 54.000 -0.006 0.000 0.842 209 D CB -0.197 40.511 40.800 -0.152 0.000 0.948 209 D HN 0.441 nan 8.370 nan 0.000 0.472 210 W N 0.493 121.807 121.300 0.024 0.000 2.409 210 W HA 0.070 4.730 4.660 -0.000 0.000 0.299 210 W C 2.296 178.811 176.519 -0.007 0.000 1.203 210 W CA 0.384 57.730 57.345 0.002 0.000 1.298 210 W CB -0.839 28.616 29.460 -0.008 0.000 1.127 210 W HN 0.074 nan 8.180 nan 0.000 0.528 211 M N -0.200 119.541 119.600 0.235 0.000 2.099 211 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 211 M C 1.972 178.298 176.300 0.043 0.000 1.067 211 M CA 1.861 57.230 55.300 0.114 0.000 1.124 211 M CB -0.872 31.787 32.600 0.099 0.000 1.353 211 M HN -0.063 nan 8.290 nan 0.000 0.410 212 E N 0.792 121.010 120.200 0.030 0.000 2.171 212 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 212 E C 1.498 178.083 176.600 -0.025 0.000 0.997 212 E CA 1.386 57.743 56.400 -0.071 0.000 0.810 212 E CB 0.026 29.701 29.700 -0.043 0.000 0.738 212 E HN 0.505 nan 8.360 nan 0.000 0.467 213 A N 0.934 123.783 122.820 0.047 0.000 2.278 213 A HA -0.013 4.306 4.320 -0.000 0.000 0.212 213 A C 0.370 177.976 177.584 0.037 0.000 1.213 213 A CA 0.071 52.141 52.037 0.054 0.000 0.840 213 A CB -0.097 18.968 19.000 0.109 0.000 0.866 213 A HN 0.227 nan 8.150 nan 0.000 0.489 214 D N 0.682 121.093 120.400 0.018 0.000 2.502 214 D HA -0.012 4.627 4.640 -0.000 0.000 0.249 214 D C 0.821 177.122 176.300 0.001 0.000 1.188 214 D CA 0.424 54.427 54.000 0.006 0.000 0.890 214 D CB 0.679 41.473 40.800 -0.010 0.000 1.140 214 D HN 0.067 nan 8.370 nan 0.000 0.505 215 K N 2.686 123.091 120.400 0.009 0.000 2.356 215 K HA 0.096 4.416 4.320 -0.000 0.000 0.195 215 K C 0.664 177.273 176.600 0.015 0.000 1.037 215 K CA 0.070 56.365 56.287 0.012 0.000 1.014 215 K CB 0.304 32.816 32.500 0.020 0.000 0.815 215 K HN 0.267 nan 8.250 nan 0.000 0.507 216 V N 0.189 120.113 119.914 0.017 0.000 4.219 216 V HA 0.415 4.534 4.120 -0.000 0.000 0.275 216 V C 1.168 177.258 176.094 -0.005 0.000 1.240 216 V CA -0.066 62.242 62.300 0.013 0.000 0.821 216 V CB 0.441 32.279 31.823 0.025 0.000 1.250 216 V HN 0.241 nan 8.190 nan 0.000 0.428 217 A N -0.733 122.079 122.820 -0.012 0.000 3.132 217 A HA -0.225 4.095 4.320 -0.000 0.000 0.266 217 A C 1.772 179.339 177.584 -0.028 0.000 1.216 217 A CA 1.699 53.723 52.037 -0.023 0.000 0.985 217 A CB -2.182 16.801 19.000 -0.027 0.000 1.102 217 A HN 1.683 nan 8.150 nan 0.000 0.833 218 G N -0.042 108.744 108.800 -0.023 0.000 2.476 218 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 218 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 218 G C -0.202 174.680 174.900 -0.030 0.000 1.164 218 G CA 1.532 46.616 45.100 -0.026 0.000 0.768 218 G HN 0.609 nan 8.290 nan 0.000 0.560 219 P HA 0.108 nan 4.420 nan 0.000 0.237 219 P C 0.819 178.100 177.300 -0.030 0.000 1.178 219 P CA 0.201 63.285 63.100 -0.027 0.000 0.766 219 P CB 0.231 31.917 31.700 -0.023 0.000 0.876 220 L N -1.481 119.722 121.223 -0.033 0.000 2.657 220 L HA 0.119 4.459 4.340 -0.000 0.000 0.152 220 L C 1.994 178.839 176.870 -0.042 0.000 1.773 220 L CA 0.142 54.962 54.840 -0.035 0.000 3.024 220 L CB -1.684 40.353 42.059 -0.036 0.000 3.023 220 L HN -0.218 nan 8.230 nan 0.000 0.780 221 L N 0.113 121.311 121.223 -0.042 0.000 2.129 221 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 221 L C 2.644 179.471 176.870 -0.071 0.000 1.087 221 L CA 1.519 56.330 54.840 -0.049 0.000 0.757 221 L CB -0.847 41.190 42.059 -0.036 0.000 0.896 221 L HN 0.404 nan 8.230 nan 0.000 0.434 222 R N -1.065 119.395 120.500 -0.066 0.000 2.120 222 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 222 R C 2.241 178.493 176.300 -0.080 0.000 1.123 222 R CA 1.350 57.404 56.100 -0.075 0.000 0.975 222 R CB -0.369 29.894 30.300 -0.062 0.000 0.866 222 R HN 0.539 nan 8.270 nan 0.000 0.446 223 S N -0.502 115.157 115.700 -0.069 0.000 2.561 223 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 223 S C 1.525 176.074 174.600 -0.086 0.000 0.977 223 S CA 0.645 58.806 58.200 -0.067 0.000 0.926 223 S CB 0.543 63.713 63.200 -0.050 0.000 0.769 223 S HN 0.300 nan 8.310 nan 0.000 0.533 224 A N 0.086 122.840 122.820 -0.110 0.000 2.431 224 A HA 0.599 4.919 4.320 -0.000 0.000 0.239 224 A C 0.218 177.662 177.584 -0.233 0.000 1.230 224 A CA -0.424 51.526 52.037 -0.144 0.000 0.928 224 A CB -0.005 18.920 19.000 -0.125 0.000 1.006 224 A HN 0.473 nan 8.150 nan 0.000 0.520 225 L N 1.824 122.911 121.223 -0.228 0.000 2.275 225 L HA 0.515 4.855 4.340 -0.000 0.000 0.288 225 L C -2.379 174.335 176.870 -0.260 0.000 1.046 225 L CA -1.787 52.854 54.840 -0.331 0.000 0.805 225 L CB 1.107 43.033 42.059 -0.221 0.000 1.193 225 L HN 0.028 nan 8.230 nan 0.000 0.426 226 P HA 0.307 nan 4.420 nan 0.000 0.274 226 P C -1.144 176.176 177.300 0.033 0.000 1.246 226 P CA -0.590 62.432 63.100 -0.131 0.000 0.795 226 P CB 0.573 32.214 31.700 -0.099 0.000 1.006 227 A N 0.684 123.540 122.820 0.060 0.000 2.462 227 A HA 0.455 4.775 4.320 -0.000 0.000 0.243 227 A C 1.395 179.071 177.584 0.152 0.000 1.076 227 A CA 0.697 52.783 52.037 0.082 0.000 0.773 227 A CB -1.232 17.794 19.000 0.044 0.000 1.010 227 A HN 0.898 nan 8.150 nan 0.000 0.493 228 G N 0.132 109.006 108.800 0.124 0.000 2.213 228 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.236 228 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.236 228 G C -0.083 174.858 174.900 0.069 0.000 0.991 228 G CA 0.185 45.332 45.100 0.079 0.000 0.629 228 G HN 0.745 nan 8.290 nan 0.000 0.517 229 W N 0.559 121.823 121.300 -0.059 0.000 2.316 229 W HA 0.707 5.367 4.660 -0.000 0.000 0.321 229 W C 0.402 176.922 176.519 0.002 0.000 1.203 229 W CA -0.985 56.319 57.345 -0.070 0.000 1.214 229 W CB 0.444 29.818 29.460 -0.143 0.000 1.169 229 W HN 0.129 nan 8.180 nan 0.000 0.561 230 F N 5.370 125.379 119.950 0.098 0.000 2.394 230 F HA 0.608 5.135 4.527 -0.000 0.000 0.340 230 F C -0.548 175.317 175.800 0.107 0.000 1.105 230 F CA -0.968 57.072 58.000 0.067 0.000 1.124 230 F CB 0.315 39.324 39.000 0.014 0.000 1.145 230 F HN 0.180 nan 8.300 nan 0.000 0.505 231 I N 5.431 125.539 120.570 -0.771 0.000 2.610 231 I HA 0.623 4.792 4.170 -0.000 0.000 0.289 231 I C -1.700 173.995 176.117 -0.703 0.000 1.163 231 I CA -0.573 60.394 61.300 -0.555 0.000 1.044 231 I CB 1.517 39.405 38.000 -0.187 0.000 1.251 231 I HN 0.784 nan 8.210 nan 0.000 0.424 232 A N 5.883 128.446 122.820 -0.427 0.000 2.304 232 A HA 0.797 5.116 4.320 -0.000 0.000 0.314 232 A C -1.414 176.143 177.584 -0.044 0.000 1.187 232 A CA -0.373 51.559 52.037 -0.175 0.000 0.810 232 A CB 0.847 19.867 19.000 0.034 0.000 1.183 232 A HN 0.723 nan 8.150 nan 0.000 0.487 233 D N 0.947 121.325 120.400 -0.037 0.000 2.615 233 D HA 0.670 5.310 4.640 -0.000 0.000 0.267 233 D C -1.059 175.234 176.300 -0.012 0.000 1.236 233 D CA -0.656 53.332 54.000 -0.021 0.000 0.839 233 D CB 1.298 42.074 40.800 -0.040 0.000 1.380 233 D HN 0.281 nan 8.370 nan 0.000 0.433 234 K N -0.033 120.356 120.400 -0.018 0.000 2.535 234 K HA 0.547 4.866 4.320 -0.000 0.000 0.250 234 K C -1.146 175.438 176.600 -0.027 0.000 0.948 234 K CA -0.380 55.895 56.287 -0.020 0.000 0.796 234 K CB 1.656 34.146 32.500 -0.017 0.000 1.216 234 K HN 0.589 nan 8.250 nan 0.000 0.432 235 S N 1.327 117.014 115.700 -0.022 0.000 2.687 235 S HA 0.893 5.362 4.470 -0.000 0.000 0.283 235 S C 0.129 174.735 174.600 0.010 0.000 1.170 235 S CA -0.554 57.633 58.200 -0.021 0.000 1.008 235 S CB 1.654 64.841 63.200 -0.022 0.000 1.026 235 S HN 0.714 nan 8.310 nan 0.000 0.541 236 G N -0.719 108.099 108.800 0.030 0.000 2.682 236 G HA2 0.720 4.680 3.960 -0.000 0.000 0.300 236 G HA3 0.720 4.680 3.960 -0.000 0.000 0.300 236 G C -1.189 173.753 174.900 0.069 0.000 1.391 236 G CA -0.619 44.527 45.100 0.077 0.000 0.990 236 G HN 1.112 nan 8.290 nan 0.000 0.501 237 A N 0.198 123.053 122.820 0.059 0.000 2.413 237 A HA 1.046 5.365 4.320 -0.000 0.000 0.307 237 A C 0.187 177.807 177.584 0.060 0.000 1.087 237 A CA -0.104 51.960 52.037 0.045 0.000 0.750 237 A CB 2.066 21.065 19.000 -0.001 0.000 1.296 237 A HN 1.951 nan 8.150 nan 0.000 0.423 238 G N -0.351 108.484 108.800 0.059 0.000 2.721 238 G HA2 0.541 4.501 3.960 -0.000 0.000 0.296 238 G HA3 0.541 4.501 3.960 -0.000 0.000 0.296 238 G C -1.125 173.802 174.900 0.045 0.000 1.383 238 G CA -0.508 44.627 45.100 0.059 0.000 0.788 238 G HN 0.743 nan 8.290 nan 0.000 0.500 239 E N -0.400 119.826 120.200 0.042 0.000 2.392 239 E HA 0.473 4.823 4.350 -0.000 0.000 0.256 239 E C 0.432 177.056 176.600 0.039 0.000 1.145 239 E CA -0.018 56.402 56.400 0.034 0.000 0.929 239 E CB 0.273 29.991 29.700 0.029 0.000 0.998 239 E HN 0.476 nan 8.360 nan 0.000 0.442 240 R N 1.214 121.733 120.500 0.033 0.000 3.264 240 R HA -0.226 4.114 4.340 -0.000 0.000 0.251 240 R C 0.695 177.024 176.300 0.047 0.000 0.971 240 R CA 0.453 56.574 56.100 0.035 0.000 0.658 240 R CB -2.376 27.944 30.300 0.032 0.000 1.095 240 R HN 0.919 nan 8.270 nan 0.000 0.443 241 G N -0.543 108.284 108.800 0.045 0.000 2.203 241 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.263 241 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.263 241 G C 0.131 175.075 174.900 0.073 0.000 1.012 241 G CA 0.511 45.642 45.100 0.052 0.000 0.749 241 G HN 0.476 nan 8.290 nan 0.000 0.512 242 S N -0.571 115.177 115.700 0.080 0.000 2.549 242 S HA 0.659 5.129 4.470 -0.000 0.000 0.279 242 S C 0.453 175.115 174.600 0.103 0.000 1.321 242 S CA 0.164 58.431 58.200 0.112 0.000 1.054 242 S CB 1.707 64.974 63.200 0.111 0.000 0.899 242 S HN 0.776 nan 8.310 nan 0.000 0.497 243 R N 0.511 121.086 120.500 0.126 0.000 2.663 243 R HA 0.680 5.020 4.340 -0.000 0.000 0.267 243 R C -0.634 175.728 176.300 0.103 0.000 1.038 243 R CA -0.001 56.154 56.100 0.092 0.000 0.886 243 R CB 1.489 31.820 30.300 0.052 0.000 1.249 243 R HN 0.877 nan 8.270 nan 0.000 0.463 244 G N 1.617 110.439 108.800 0.037 0.000 2.451 244 G HA2 0.566 4.526 3.960 -0.000 0.000 0.292 244 G HA3 0.566 4.526 3.960 -0.000 0.000 0.292 244 G C -1.898 172.899 174.900 -0.170 0.000 1.427 244 G CA -0.282 44.754 45.100 -0.107 0.000 0.792 244 G HN 0.695 nan 8.290 nan 0.000 0.498 245 I N -0.147 120.218 120.570 -0.340 0.000 2.828 245 I HA 0.640 4.810 4.170 -0.000 0.000 0.295 245 I C -1.389 174.561 176.117 -0.280 0.000 1.459 245 I CA -1.285 59.883 61.300 -0.220 0.000 1.015 245 I CB 2.160 40.081 38.000 -0.132 0.000 1.345 245 I HN 0.801 nan 8.210 nan 0.000 0.449 246 I N 4.099 124.573 120.570 -0.160 0.000 2.689 246 I HA 1.022 5.192 4.170 -0.000 0.000 0.299 246 I C -0.927 175.159 176.117 -0.051 0.000 1.059 246 I CA -0.524 60.707 61.300 -0.115 0.000 1.055 246 I CB 2.027 39.993 38.000 -0.057 0.000 1.243 246 I HN 0.677 nan 8.210 nan 0.000 0.425 247 A N 3.458 126.264 122.820 -0.022 0.000 2.594 247 A HA 0.845 5.165 4.320 -0.000 0.000 0.296 247 A C -1.283 176.344 177.584 0.072 0.000 1.061 247 A CA -0.401 51.648 52.037 0.019 0.000 0.689 247 A CB 1.430 20.434 19.000 0.007 0.000 1.280 247 A HN 1.334 nan 8.150 nan 0.000 0.406 248 A N 1.826 124.719 122.820 0.121 0.000 2.288 248 A HA 0.792 5.112 4.320 -0.000 0.000 0.320 248 A C -0.279 177.477 177.584 0.285 0.000 1.217 248 A CA -0.293 51.870 52.037 0.211 0.000 0.840 248 A CB 0.132 19.282 19.000 0.250 0.000 1.179 248 A HN 2.104 nan 8.150 nan 0.000 0.504 249 L N 0.493 121.922 121.223 0.344 0.000 2.409 249 L HA 1.088 5.428 4.340 -0.000 0.000 0.255 249 L C -0.268 176.877 176.870 0.459 0.000 1.027 249 L CA -0.671 54.403 54.840 0.390 0.000 0.834 249 L CB 2.155 44.385 42.059 0.285 0.000 1.426 249 L HN 1.072 nan 8.230 nan 0.000 0.411 250 G N 0.305 109.314 108.800 0.350 0.000 2.489 250 G HA2 0.588 4.547 3.960 -0.000 0.000 0.291 250 G HA3 0.588 4.547 3.960 -0.000 0.000 0.291 250 G C -3.458 171.114 174.900 -0.546 0.000 1.487 250 G CA -0.812 44.278 45.100 -0.017 0.000 0.795 250 G HN 0.481 nan 8.290 nan 0.000 0.513 251 P HA 0.384 nan 4.420 nan 0.000 0.278 251 P C -0.751 176.102 177.300 -0.747 0.000 1.258 251 P CA -0.024 62.024 63.100 -1.753 0.000 0.811 251 P CB 0.645 31.330 31.700 -1.692 0.000 1.063 252 D N -0.178 119.874 120.400 -0.580 0.000 2.907 252 D HA -0.156 4.484 4.640 -0.000 0.000 0.226 252 D C 0.991 177.185 176.300 -0.176 0.000 1.141 252 D CA 1.688 55.513 54.000 -0.292 0.000 0.779 252 D CB -2.037 38.614 40.800 -0.247 0.000 1.095 252 D HN 0.842 nan 8.370 nan 0.000 0.430 253 G N -0.491 108.240 108.800 -0.116 0.000 2.175 253 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.265 253 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.265 253 G C 0.226 175.103 174.900 -0.038 0.000 0.979 253 G CA 1.101 46.208 45.100 0.012 0.000 0.663 253 G HN 0.520 nan 8.290 nan 0.000 0.533 254 K N 0.718 121.045 120.400 -0.122 0.000 2.371 254 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 254 K C -2.695 173.815 176.600 -0.150 0.000 0.934 254 K CA -2.130 54.001 56.287 -0.261 0.000 0.798 254 K CB 3.117 35.495 32.500 -0.203 0.000 1.204 254 K HN -0.002 nan 8.250 nan 0.000 0.427 255 P HA 0.087 nan 4.420 nan 0.000 0.282 255 P C -0.310 177.041 177.300 0.085 0.000 1.249 255 P CA -0.290 62.874 63.100 0.106 0.000 0.806 255 P CB 1.333 33.120 31.700 0.146 0.000 0.984 256 S N 1.215 117.048 115.700 0.221 0.000 2.661 256 S HA 0.277 4.747 4.470 -0.000 0.000 0.275 256 S C 0.530 175.258 174.600 0.212 0.000 1.075 256 S CA -0.429 57.891 58.200 0.201 0.000 1.251 256 S CB 0.374 63.716 63.200 0.236 0.000 1.167 256 S HN 0.371 nan 8.310 nan 0.000 0.648 257 R N 0.105 120.779 120.500 0.290 0.000 2.771 257 R HA 0.664 5.003 4.340 -0.000 0.000 0.274 257 R C -1.716 174.684 176.300 0.166 0.000 0.987 257 R CA -0.614 55.594 56.100 0.179 0.000 0.908 257 R CB 1.910 32.280 30.300 0.117 0.000 1.213 257 R HN 0.182 nan 8.270 nan 0.000 0.468 258 I N 1.941 122.556 120.570 0.076 0.000 2.377 258 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 258 I C -0.652 175.454 176.117 -0.018 0.000 0.987 258 I CA -0.828 60.501 61.300 0.048 0.000 1.185 258 I CB 2.018 40.034 38.000 0.026 0.000 1.341 258 I HN 0.164 nan 8.210 nan 0.000 0.455 259 V N 7.147 127.042 119.914 -0.032 0.000 2.495 259 V HA 0.504 4.624 4.120 -0.000 0.000 0.298 259 V C -0.378 175.606 176.094 -0.182 0.000 1.031 259 V CA -0.662 61.551 62.300 -0.145 0.000 0.871 259 V CB 2.114 33.896 31.823 -0.068 0.000 0.988 259 V HN 0.367 nan 8.190 nan 0.000 0.432 260 V N 6.143 125.882 119.914 -0.291 0.000 2.588 260 V HA 0.606 4.726 4.120 -0.000 0.000 0.304 260 V C -0.550 175.326 176.094 -0.362 0.000 1.042 260 V CA -0.397 61.728 62.300 -0.292 0.000 0.877 260 V CB 1.969 33.688 31.823 -0.173 0.000 0.996 260 V HN 0.714 nan 8.190 nan 0.000 0.425 261 I N 4.809 125.111 120.570 -0.447 0.000 2.534 261 I HA 0.564 4.733 4.170 -0.000 0.000 0.288 261 I C -1.613 174.171 176.117 -0.555 0.000 1.077 261 I CA -0.555 60.553 61.300 -0.321 0.000 1.051 261 I CB 2.272 40.200 38.000 -0.119 0.000 1.234 261 I HN 0.481 nan 8.210 nan 0.000 0.425 262 Y N 2.869 123.005 120.300 -0.274 0.000 2.492 262 Y HA 0.609 5.159 4.550 -0.000 0.000 0.346 262 Y C 0.052 175.723 175.900 -0.382 0.000 0.997 262 Y CA -0.782 57.093 58.100 -0.374 0.000 1.025 262 Y CB 2.529 40.596 38.460 -0.655 0.000 1.263 262 Y HN 0.414 nan 8.280 nan 0.000 0.454 263 T N 1.227 115.837 114.554 0.093 0.000 2.912 263 T HA 0.676 5.025 4.350 -0.000 0.000 0.299 263 T C -1.400 173.468 174.700 0.280 0.000 1.052 263 T CA -0.354 61.864 62.100 0.196 0.000 0.996 263 T CB 1.546 70.496 68.868 0.136 0.000 1.070 263 T HN 0.686 nan 8.240 nan 0.000 0.465 264 T N 1.483 116.234 114.554 0.330 0.000 2.956 264 T HA 0.631 4.981 4.350 -0.000 0.000 0.312 264 T C 0.704 175.490 174.700 0.143 0.000 1.151 264 T CA 0.904 63.131 62.100 0.212 0.000 1.024 264 T CB 0.883 69.871 68.868 0.200 0.000 1.140 264 T HN 1.498 nan 8.240 nan 0.000 0.473 265 G N 2.297 111.153 108.800 0.094 0.000 2.428 265 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.199 265 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.199 265 G C 0.493 175.428 174.900 0.058 0.000 1.005 265 G CA 0.353 45.493 45.100 0.066 0.000 0.671 265 G HN 1.130 nan 8.290 nan 0.000 0.485 266 S N 0.146 115.886 115.700 0.067 0.000 2.576 266 S HA 0.400 4.870 4.470 -0.000 0.000 0.272 266 S C 1.171 175.795 174.600 0.040 0.000 1.352 266 S CA 1.006 59.238 58.200 0.053 0.000 1.021 266 S CB 0.887 64.121 63.200 0.056 0.000 0.887 266 S HN 0.433 nan 8.310 nan 0.000 0.542 267 Q N 1.258 121.077 119.800 0.032 0.000 2.219 267 Q HA 0.325 4.665 4.340 -0.000 0.000 0.209 267 Q C 0.302 176.314 176.000 0.021 0.000 0.854 267 Q CA -0.327 55.491 55.803 0.025 0.000 0.960 267 Q CB 0.658 29.408 28.738 0.021 0.000 1.116 267 Q HN 0.709 nan 8.270 nan 0.000 0.500 268 A N 0.960 123.794 122.820 0.023 0.000 2.332 268 A HA 0.314 4.634 4.320 -0.000 0.000 0.258 268 A C 0.428 178.021 177.584 0.015 0.000 1.087 268 A CA -0.194 51.854 52.037 0.018 0.000 0.802 268 A CB 0.377 19.389 19.000 0.020 0.000 1.042 268 A HN 0.107 nan 8.150 nan 0.000 0.489 269 T N 1.748 116.308 114.554 0.010 0.000 2.855 269 T HA 0.044 4.394 4.350 -0.000 0.000 0.322 269 T C 1.531 176.234 174.700 0.005 0.000 1.088 269 T CA 0.695 62.799 62.100 0.006 0.000 1.104 269 T CB 0.150 69.020 68.868 0.003 0.000 0.996 269 T HN 0.653 nan 8.240 nan 0.000 0.549 270 M N 1.666 121.267 119.600 0.001 0.000 2.082 270 M HA -0.133 4.346 4.480 -0.000 0.000 0.258 270 M C 1.645 177.943 176.300 -0.004 0.000 1.069 270 M CA 1.808 57.106 55.300 -0.003 0.000 1.102 270 M CB -0.710 31.883 32.600 -0.011 0.000 1.336 270 M HN 0.550 nan 8.290 nan 0.000 0.404 271 D N -0.012 120.385 120.400 -0.005 0.000 2.158 271 D HA -0.177 4.462 4.640 -0.000 0.000 0.197 271 D C 1.957 178.254 176.300 -0.004 0.000 0.995 271 D CA 1.624 55.620 54.000 -0.007 0.000 0.846 271 D CB -0.247 40.549 40.800 -0.006 0.000 0.941 271 D HN 0.593 nan 8.370 nan 0.000 0.456 272 E N 0.029 120.229 120.200 -0.000 0.000 2.107 272 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 272 E C 2.224 178.827 176.600 0.004 0.000 0.982 272 E CA 0.473 56.874 56.400 0.002 0.000 0.809 272 E CB 0.070 29.773 29.700 0.005 0.000 0.756 272 E HN 0.221 nan 8.360 nan 0.000 0.459 273 R N 0.686 121.191 120.500 0.008 0.000 2.090 273 R HA -0.036 4.303 4.340 -0.000 0.000 0.228 273 R C 2.048 178.350 176.300 0.004 0.000 1.110 273 R CA 0.848 56.955 56.100 0.012 0.000 0.973 273 R CB -0.110 30.202 30.300 0.020 0.000 0.869 273 R HN 0.091 nan 8.270 nan 0.000 0.440 274 N N 0.919 119.617 118.700 -0.003 0.000 2.043 274 N HA -0.197 4.542 4.740 -0.000 0.000 0.193 274 N C 1.656 177.159 175.510 -0.012 0.000 1.037 274 N CA 1.221 54.265 53.050 -0.010 0.000 0.851 274 N CB -0.300 38.179 38.487 -0.013 0.000 1.027 274 N HN 0.167 nan 8.380 nan 0.000 0.422 275 R N 0.655 121.149 120.500 -0.011 0.000 2.091 275 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 275 R C 1.725 178.017 176.300 -0.013 0.000 1.136 275 R CA 1.268 57.359 56.100 -0.014 0.000 0.959 275 R CB 0.055 30.348 30.300 -0.012 0.000 0.856 275 R HN 0.266 nan 8.270 nan 0.000 0.437 276 Q N 0.185 119.980 119.800 -0.008 0.000 2.167 276 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 276 Q C 2.083 178.077 176.000 -0.009 0.000 0.970 276 Q CA 0.819 56.617 55.803 -0.009 0.000 0.855 276 Q CB -0.132 28.605 28.738 -0.000 0.000 0.911 276 Q HN 0.380 nan 8.270 nan 0.000 0.438 277 I N 0.576 121.143 120.570 -0.006 0.000 2.163 277 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 277 I C 2.105 178.217 176.117 -0.010 0.000 1.081 277 I CA 1.226 62.522 61.300 -0.005 0.000 1.353 277 I CB -1.082 36.910 38.000 -0.013 0.000 1.054 277 I HN 0.053 nan 8.210 nan 0.000 0.407 278 A N 0.202 123.010 122.820 -0.020 0.000 1.908 278 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 278 A C 2.161 179.727 177.584 -0.030 0.000 1.181 278 A CA 1.812 53.831 52.037 -0.029 0.000 0.627 278 A CB -0.679 18.301 19.000 -0.034 0.000 0.818 278 A HN 0.537 nan 8.150 nan 0.000 0.445 279 E N -0.531 119.654 120.200 -0.025 0.000 2.204 279 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 279 E C 1.817 178.403 176.600 -0.022 0.000 0.989 279 E CA 0.858 57.242 56.400 -0.026 0.000 0.824 279 E CB -0.219 29.466 29.700 -0.026 0.000 0.756 279 E HN 0.723 nan 8.360 nan 0.000 0.477 280 I N 0.663 121.223 120.570 -0.017 0.000 2.252 280 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 280 I C 2.524 178.660 176.117 0.031 0.000 1.102 280 I CA 1.044 62.337 61.300 -0.012 0.000 1.385 280 I CB -0.526 37.477 38.000 0.005 0.000 1.064 280 I HN 0.147 nan 8.210 nan 0.000 0.414 281 G N 0.777 109.594 108.800 0.027 0.000 2.421 281 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 281 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 281 G C 1.911 176.800 174.900 -0.018 0.000 1.171 281 G CA 0.842 45.955 45.100 0.021 0.000 0.775 281 G HN 0.470 nan 8.290 nan 0.000 0.543 282 A N 0.682 123.474 122.820 -0.046 0.000 1.927 282 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 282 A C 2.702 180.267 177.584 -0.031 0.000 1.185 282 A CA 2.588 54.585 52.037 -0.067 0.000 0.639 282 A CB -0.713 18.251 19.000 -0.059 0.000 0.820 282 A HN 0.344 nan 8.150 nan 0.000 0.451 283 S N -0.937 114.777 115.700 0.023 0.000 2.357 283 S HA -0.088 4.381 4.470 -0.000 0.000 0.221 283 S C 1.866 176.563 174.600 0.162 0.000 1.031 283 S CA 1.196 59.464 58.200 0.114 0.000 0.982 283 S CB -0.432 62.823 63.200 0.093 0.000 0.853 283 S HN 0.575 nan 8.310 nan 0.000 0.458 284 L N 1.837 123.142 121.223 0.138 0.000 2.043 284 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 284 L C 1.821 178.875 176.870 0.306 0.000 1.075 284 L CA 1.747 56.717 54.840 0.218 0.000 0.752 284 L CB -0.454 41.754 42.059 0.250 0.000 0.891 284 L HN 0.308 nan 8.230 nan 0.000 0.432 285 I N -0.777 119.880 120.570 0.146 0.000 2.235 285 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 285 I C 2.528 178.671 176.117 0.044 0.000 1.085 285 I CA 1.231 62.538 61.300 0.012 0.000 1.378 285 I CB -0.414 37.342 38.000 -0.407 0.000 1.076 285 I HN 0.264 nan 8.210 nan 0.000 0.415 286 K N 0.387 120.740 120.400 -0.079 0.000 2.173 286 K HA -0.219 4.100 4.320 -0.000 0.000 0.207 286 K C 1.135 177.525 176.600 -0.350 0.000 1.046 286 K CA 1.538 57.690 56.287 -0.224 0.000 0.929 286 K CB -0.044 32.255 32.500 -0.335 0.000 0.720 286 K HN 0.459 nan 8.250 nan 0.000 0.453 287 H N -1.244 117.811 119.070 -0.025 0.000 2.469 287 H HA 0.002 4.558 4.556 -0.000 0.000 0.286 287 H C 0.158 175.490 175.328 0.007 0.000 1.106 287 H CA -0.511 55.421 56.048 -0.193 0.000 1.055 287 H CB -0.192 29.190 29.762 -0.633 0.000 1.618 287 H HN 0.292 nan 8.280 nan 0.000 0.559 288 W N 0.000 121.347 121.300 0.079 0.000 2.388 288 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 288 W CA 0.000 57.444 57.345 0.166 0.000 1.226 288 W CB 0.000 29.644 29.460 0.307 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535