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 3dc4_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKLSAVRIAV REAPYRXXXX XXXPSVVQFP PWSDGKSLIV DQNEFHFDHA DATA SEQUENCE FPATISQDEM YQALILPLVD KLLEGFQCTA LAYGQTGTGK SYSMGMTPPG DATA SEQUENCE EILPEHLGIL PRALGDIFER VTARQENNKD AIQVYASFIE IYNEKPFDLL DATA SEQUENCE GSTPHMPMVA ARCQRCTCLP LHSQADLHHI LELGTRNRRX XXXXXXXXXS DATA SEQUENCE RSHAIVTIHV KSKTHHSRMN IVDLAGSEGV XXXXXXXXXX XXXVNINLGL DATA SEQUENCE LSINKVVMSM AAGHTVIPYR DSVLTTVLQA SLTAQSYLTF LACISPHQCD DATA SEQUENCE LSETLSTLRF GTSAKAAALE H 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.532 177.584 -0.086 0.000 1.274 4 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 4 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 5 K N 0.162 120.475 120.400 -0.145 0.000 2.168 5 K HA 0.735 5.055 4.320 0.001 0.000 0.239 5 K C -0.491 176.072 176.600 -0.062 0.000 0.999 5 K CA -0.540 55.585 56.287 -0.269 0.000 0.900 5 K CB 0.535 32.714 32.500 -0.535 0.000 1.111 5 K HN 0.590 nan 8.250 nan 0.000 0.452 6 L N 0.735 122.055 121.223 0.162 0.000 2.464 6 L HA 0.057 4.397 4.340 0.001 0.000 0.264 6 L C 1.633 178.455 176.870 -0.080 0.000 1.199 6 L CA 0.039 54.929 54.840 0.082 0.000 0.818 6 L CB 0.480 42.618 42.059 0.131 0.000 1.102 6 L HN 0.633 nan 8.230 nan 0.000 0.473 7 S N 0.612 116.098 115.700 -0.355 0.000 2.406 7 S HA 0.154 4.624 4.470 0.001 0.000 0.228 7 S C 0.347 174.694 174.600 -0.421 0.000 1.020 7 S CA 0.906 58.789 58.200 -0.527 0.000 0.965 7 S CB 0.022 62.558 63.200 -1.108 0.000 0.798 7 S HN 0.718 nan 8.310 nan 0.000 0.488 8 A N 0.277 122.850 122.820 -0.413 0.000 2.547 8 A HA 0.570 4.891 4.320 0.001 0.000 0.298 8 A C -1.458 176.102 177.584 -0.039 0.000 1.062 8 A CA -0.542 51.421 52.037 -0.122 0.000 0.748 8 A CB 1.062 20.078 19.000 0.025 0.000 1.288 8 A HN 0.024 nan 8.150 nan 0.000 0.396 9 V N 4.084 123.998 119.914 -0.001 0.000 2.376 9 V HA 0.597 4.717 4.120 0.001 0.000 0.287 9 V C -0.413 175.741 176.094 0.101 0.000 1.015 9 V CA -0.694 61.624 62.300 0.030 0.000 0.834 9 V CB 1.355 33.148 31.823 -0.050 0.000 1.001 9 V HN 0.856 nan 8.190 nan 0.000 0.428 10 R N 4.741 125.337 120.500 0.159 0.000 2.664 10 R HA 0.719 5.060 4.340 0.001 0.000 0.286 10 R C -1.005 175.457 176.300 0.270 0.000 0.967 10 R CA -0.741 55.473 56.100 0.190 0.000 0.933 10 R CB 2.540 32.960 30.300 0.201 0.000 1.146 10 R HN 0.578 nan 8.270 nan 0.000 0.468 11 I N 1.092 121.799 120.570 0.229 0.000 2.466 11 I HA 0.530 4.700 4.170 0.001 0.000 0.289 11 I C -0.412 175.793 176.117 0.147 0.000 1.026 11 I CA -0.812 60.600 61.300 0.187 0.000 1.078 11 I CB 2.155 40.166 38.000 0.019 0.000 1.249 11 I HN 0.578 nan 8.210 nan 0.000 0.429 12 A N 5.869 128.774 122.820 0.142 0.000 2.413 12 A HA 0.923 5.244 4.320 0.001 0.000 0.307 12 A C -1.199 176.400 177.584 0.025 0.000 1.087 12 A CA -0.570 51.554 52.037 0.145 0.000 0.750 12 A CB 1.963 21.154 19.000 0.318 0.000 1.296 12 A HN 0.394 nan 8.150 nan 0.000 0.423 13 V N 1.220 121.158 119.914 0.039 0.000 2.656 13 V HA 0.648 4.769 4.120 0.001 0.000 0.307 13 V C -0.086 176.131 176.094 0.205 0.000 1.051 13 V CA -0.625 61.694 62.300 0.032 0.000 0.893 13 V CB 1.793 33.628 31.823 0.020 0.000 0.999 13 V HN 0.927 nan 8.190 nan 0.000 0.426 14 R N 2.751 123.361 120.500 0.184 0.000 2.476 14 R HA 0.411 4.752 4.340 0.001 0.000 0.305 14 R C -0.442 175.951 176.300 0.155 0.000 0.965 14 R CA -0.515 55.739 56.100 0.258 0.000 0.867 14 R CB 1.587 32.022 30.300 0.224 0.000 1.176 14 R HN 0.907 nan 8.270 nan 0.000 0.447 15 E N 3.540 123.865 120.200 0.208 0.000 2.290 15 E HA 0.279 4.630 4.350 0.001 0.000 0.277 15 E C -0.765 175.881 176.600 0.076 0.000 1.035 15 E CA -0.330 56.160 56.400 0.149 0.000 0.873 15 E CB 1.156 31.020 29.700 0.273 0.000 1.029 15 E HN 0.672 nan 8.360 nan 0.000 0.419 16 A N 5.446 128.268 122.820 0.004 0.000 2.346 16 A HA 0.371 4.691 4.320 0.001 0.000 0.252 16 A C -2.269 175.291 177.584 -0.040 0.000 1.089 16 A CA -1.264 50.752 52.037 -0.036 0.000 0.797 16 A CB -0.004 18.953 19.000 -0.072 0.000 1.047 16 A HN 0.571 nan 8.150 nan 0.000 0.494 17 P HA 0.082 nan 4.420 nan 0.000 0.269 17 P C -0.987 176.332 177.300 0.031 0.000 1.209 17 P CA 0.399 63.503 63.100 0.008 0.000 0.776 17 P CB 0.158 31.845 31.700 -0.021 0.000 0.876 18 Y N 3.542 123.837 120.300 -0.008 0.000 2.316 18 Y HA 0.214 4.764 4.550 0.001 0.000 0.331 18 Y C 0.915 176.907 175.900 0.154 0.000 1.083 18 Y CA -0.190 57.942 58.100 0.053 0.000 1.206 18 Y CB 0.501 38.987 38.460 0.044 0.000 1.195 18 Y HN 0.243 nan 8.280 nan 0.000 0.497 28 S N 0.811 116.648 115.700 0.228 0.000 2.549 28 S HA 0.168 4.638 4.470 0.001 0.000 0.286 28 S C 1.490 176.189 174.600 0.166 0.000 1.314 28 S CA 0.022 58.404 58.200 0.304 0.000 1.062 28 S CB 0.595 63.944 63.200 0.248 0.000 0.865 28 S HN 0.432 nan 8.310 nan 0.000 0.498 29 V N 4.005 123.996 119.914 0.129 0.000 3.217 29 V HA 0.221 4.341 4.120 0.001 0.000 0.264 29 V C 0.542 176.659 176.094 0.039 0.000 1.135 29 V CA 0.425 62.770 62.300 0.075 0.000 1.142 29 V CB -0.574 31.284 31.823 0.058 0.000 0.754 29 V HN 0.560 nan 8.190 nan 0.000 0.484 30 V N 2.261 122.197 119.914 0.037 0.000 2.406 30 V HA 0.360 4.480 4.120 0.001 0.000 0.272 30 V C -0.050 176.011 176.094 -0.054 0.000 1.043 30 V CA -0.024 62.247 62.300 -0.048 0.000 0.915 30 V CB 0.935 32.737 31.823 -0.035 0.000 0.988 30 V HN 0.642 nan 8.190 nan 0.000 0.466 31 Q N 3.957 123.662 119.800 -0.159 0.000 2.331 31 Q HA 0.504 4.845 4.340 0.001 0.000 0.267 31 Q C -1.812 174.046 176.000 -0.236 0.000 1.006 31 Q CA -0.627 55.129 55.803 -0.079 0.000 0.818 31 Q CB 1.537 30.264 28.738 -0.019 0.000 1.276 31 Q HN 0.643 nan 8.270 nan 0.000 0.450 32 F N 5.042 125.013 119.950 0.035 0.000 2.332 32 F HA 0.374 4.901 4.527 0.001 0.000 0.368 32 F C -1.796 174.023 175.800 0.030 0.000 1.110 32 F CA -2.062 55.955 58.000 0.028 0.000 1.087 32 F CB 1.011 40.028 39.000 0.028 0.000 1.235 32 F HN 0.436 nan 8.300 nan 0.000 0.470 33 P HA -0.020 nan 4.420 nan 0.000 0.263 33 P C -1.915 175.475 177.300 0.149 0.000 1.175 33 P CA -0.637 62.536 63.100 0.122 0.000 0.761 33 P CB 0.334 32.095 31.700 0.102 0.000 0.794 34 P HA -0.119 nan 4.420 nan 0.000 0.216 34 P C -0.266 177.152 177.300 0.195 0.000 1.150 34 P CA 1.206 64.398 63.100 0.154 0.000 0.843 34 P CB 0.135 31.925 31.700 0.149 0.000 0.787 35 W N 1.249 122.573 121.300 0.040 0.000 2.362 35 W HA 0.476 5.137 4.660 0.001 0.000 0.316 35 W C -0.779 175.763 176.519 0.039 0.000 1.024 35 W CA -0.321 57.044 57.345 0.034 0.000 1.270 35 W CB 1.350 30.824 29.460 0.023 0.000 1.273 35 W HN -0.092 nan 8.180 nan 0.000 0.424 36 S N 2.697 118.263 115.700 -0.223 0.000 2.636 36 S HA 0.211 4.681 4.470 0.001 0.000 0.268 36 S C -0.119 174.361 174.600 -0.199 0.000 1.159 36 S CA -0.444 57.699 58.200 -0.096 0.000 0.815 36 S CB 1.522 64.741 63.200 0.031 0.000 1.130 36 S HN 0.394 nan 8.310 nan 0.000 0.471 37 D N -0.344 120.004 120.400 -0.088 0.000 2.328 37 D HA 0.295 4.936 4.640 0.001 0.000 0.226 37 D C 1.454 177.721 176.300 -0.055 0.000 1.066 37 D CA 0.683 54.629 54.000 -0.090 0.000 0.861 37 D CB -0.599 40.176 40.800 -0.042 0.000 0.912 37 D HN 1.694 nan 8.370 nan 0.000 0.521 38 G N 0.661 109.448 108.800 -0.022 0.000 2.159 38 G HA2 -0.348 3.612 3.960 0.001 0.000 0.256 38 G HA3 -0.348 3.612 3.960 0.001 0.000 0.256 38 G C 0.795 175.708 174.900 0.022 0.000 0.977 38 G CA 0.447 45.555 45.100 0.014 0.000 0.652 38 G HN 0.487 nan 8.290 nan 0.000 0.531 39 K N -0.214 120.196 120.400 0.016 0.000 2.447 39 K HA 0.343 4.664 4.320 0.001 0.000 0.205 39 K C 0.301 176.905 176.600 0.008 0.000 1.059 39 K CA 0.275 56.566 56.287 0.006 0.000 1.065 39 K CB 1.061 33.547 32.500 -0.024 0.000 0.885 39 K HN 0.261 nan 8.250 nan 0.000 0.545 40 S N 1.416 117.115 115.700 -0.001 0.000 2.568 40 S HA 0.728 5.198 4.470 0.001 0.000 0.302 40 S C -0.741 173.769 174.600 -0.149 0.000 1.082 40 S CA -0.974 57.142 58.200 -0.141 0.000 1.009 40 S CB 1.568 64.690 63.200 -0.129 0.000 1.069 40 S HN 0.291 nan 8.310 nan 0.000 0.500 41 L N -1.118 119.956 121.223 -0.249 0.000 2.540 41 L HA 0.769 5.110 4.340 0.001 0.000 0.256 41 L C -1.785 174.986 176.870 -0.165 0.000 1.001 41 L CA -1.108 53.553 54.840 -0.299 0.000 0.843 41 L CB 1.386 43.189 42.059 -0.427 0.000 1.436 41 L HN 0.570 nan 8.230 nan 0.000 0.410 42 I N 1.725 122.205 120.570 -0.149 0.000 2.466 42 I HA 0.668 4.838 4.170 0.001 0.000 0.289 42 I C -1.057 175.062 176.117 0.004 0.000 1.026 42 I CA -0.931 60.336 61.300 -0.054 0.000 1.078 42 I CB 2.257 40.215 38.000 -0.070 0.000 1.249 42 I HN 0.340 nan 8.210 nan 0.000 0.429 43 V N 4.427 124.412 119.914 0.118 0.000 2.623 43 V HA 0.271 4.391 4.120 0.001 0.000 0.304 43 V C -0.202 175.965 176.094 0.121 0.000 1.054 43 V CA -0.492 61.880 62.300 0.120 0.000 0.882 43 V CB 1.695 33.610 31.823 0.154 0.000 1.002 43 V HN 0.899 nan 8.190 nan 0.000 0.424 44 D N 4.152 124.593 120.400 0.069 0.000 2.689 44 D HA -0.204 4.437 4.640 0.001 0.000 0.237 44 D C 1.108 177.425 176.300 0.028 0.000 1.148 44 D CA 1.308 55.340 54.000 0.053 0.000 0.656 44 D CB -0.259 40.583 40.800 0.070 0.000 1.050 44 D HN 0.783 nan 8.370 nan 0.000 0.426 45 Q N -2.670 117.134 119.800 0.007 0.000 2.305 45 Q HA -0.233 4.107 4.340 0.001 0.000 0.203 45 Q C -0.472 175.487 176.000 -0.069 0.000 0.663 45 Q CA 1.378 57.167 55.803 -0.024 0.000 1.389 45 Q CB -1.707 27.021 28.738 -0.017 0.000 1.566 45 Q HN 0.681 nan 8.270 nan 0.000 0.755 46 N N 1.166 119.815 118.700 -0.085 0.000 2.456 46 N HA 0.266 5.007 4.740 0.001 0.000 0.288 46 N C -0.367 174.893 175.510 -0.416 0.000 1.059 46 N CA -0.125 52.765 53.050 -0.266 0.000 0.946 46 N CB 1.191 39.504 38.487 -0.290 0.000 1.150 46 N HN 0.159 nan 8.380 nan 0.000 0.479 47 E N 1.736 121.623 120.200 -0.522 0.000 2.174 47 E HA 0.326 4.676 4.350 0.001 0.000 0.282 47 E C -1.211 174.886 176.600 -0.839 0.000 0.992 47 E CA -0.415 55.678 56.400 -0.511 0.000 0.803 47 E CB 0.610 30.138 29.700 -0.287 0.000 1.090 47 E HN 0.291 nan 8.360 nan 0.000 0.396 48 F N 2.367 121.999 119.950 -0.530 0.000 2.495 48 F HA 0.375 4.903 4.527 0.001 0.000 0.327 48 F C -0.453 174.696 175.800 -1.085 0.000 1.103 48 F CA -0.679 56.911 58.000 -0.684 0.000 0.949 48 F CB 1.542 40.264 39.000 -0.463 0.000 1.142 48 F HN 0.478 nan 8.300 nan 0.000 0.457 49 H N 2.996 121.648 119.070 -0.696 0.000 2.727 49 H HA 0.588 5.145 4.556 0.001 0.000 0.330 49 H C -1.024 173.860 175.328 -0.739 0.000 0.986 49 H CA -0.568 55.141 56.048 -0.565 0.000 1.251 49 H CB 1.179 30.771 29.762 -0.285 0.000 1.493 49 H HN 0.362 nan 8.280 nan 0.000 0.515 50 F N -0.260 119.741 119.950 0.084 0.000 2.979 50 F HA 0.262 4.790 4.527 0.001 0.000 0.370 50 F C 1.206 176.979 175.800 -0.046 0.000 1.320 50 F CA -0.887 57.129 58.000 0.027 0.000 1.095 50 F CB 0.558 39.570 39.000 0.020 0.000 1.553 50 F HN 0.412 nan 8.300 nan 0.000 0.493 51 D N -1.560 118.924 120.400 0.139 0.000 2.327 51 D HA 0.037 4.678 4.640 0.001 0.000 0.205 51 D C -0.195 175.765 176.300 -0.567 0.000 0.989 51 D CA 1.156 55.040 54.000 -0.194 0.000 0.873 51 D CB 0.347 41.038 40.800 -0.180 0.000 0.955 51 D HN 0.243 nan 8.370 nan 0.000 0.515 52 H N -0.746 118.305 119.070 -0.031 0.000 3.029 52 H HA 0.529 5.086 4.556 0.001 0.000 0.358 52 H C -1.129 173.970 175.328 -0.383 0.000 1.129 52 H CA -0.681 55.160 56.048 -0.346 0.000 1.230 52 H CB 2.087 31.508 29.762 -0.569 0.000 1.827 52 H HN -0.133 nan 8.280 nan 0.000 0.530 53 A N 3.659 126.297 122.820 -0.304 0.000 2.466 53 A HA 0.554 4.875 4.320 0.001 0.000 0.291 53 A C -1.430 176.135 177.584 -0.030 0.000 1.234 53 A CA -0.607 51.418 52.037 -0.021 0.000 0.752 53 A CB 0.000 19.127 19.000 0.211 0.000 1.153 53 A HN 0.344 nan 8.150 nan 0.000 0.458 54 F N 4.311 124.421 119.950 0.266 0.000 2.385 54 F HA 0.460 4.987 4.527 0.001 0.000 0.360 54 F C -1.795 174.044 175.800 0.066 0.000 1.122 54 F CA -2.518 55.550 58.000 0.113 0.000 1.090 54 F CB 1.303 40.350 39.000 0.078 0.000 1.150 54 F HN 0.353 nan 8.300 nan 0.000 0.472 55 P HA 0.115 nan 4.420 nan 0.000 0.274 55 P C 0.236 177.529 177.300 -0.012 0.000 1.256 55 P CA -0.205 62.718 63.100 -0.296 0.000 0.795 55 P CB 1.042 32.263 31.700 -0.798 0.000 1.038 56 A N 1.041 123.877 122.820 0.027 0.000 2.131 56 A HA -0.142 4.178 4.320 0.001 0.000 0.220 56 A C 1.779 179.371 177.584 0.014 0.000 1.158 56 A CA 2.209 54.272 52.037 0.042 0.000 0.665 56 A CB -1.831 17.205 19.000 0.060 0.000 0.795 56 A HN 0.699 nan 8.150 nan 0.000 0.460 57 T N -2.446 112.096 114.554 -0.020 0.000 3.113 57 T HA 0.237 4.587 4.350 0.001 0.000 0.256 57 T C 0.656 175.348 174.700 -0.013 0.000 1.131 57 T CA -0.189 61.900 62.100 -0.019 0.000 1.074 57 T CB -0.321 68.522 68.868 -0.040 0.000 0.944 57 T HN 0.176 nan 8.240 nan 0.000 0.516 58 I N 4.284 124.850 120.570 -0.006 0.000 2.598 58 I HA 0.170 4.341 4.170 0.001 0.000 0.284 58 I C 1.180 177.277 176.117 -0.033 0.000 1.140 58 I CA -0.216 61.071 61.300 -0.022 0.000 1.420 58 I CB 0.154 38.140 38.000 -0.024 0.000 1.387 58 I HN 0.402 nan 8.210 nan 0.000 0.553 59 S N 6.534 122.207 115.700 -0.045 0.000 2.624 59 S HA 0.175 4.645 4.470 0.001 0.000 0.263 59 S C 0.903 175.466 174.600 -0.062 0.000 1.287 59 S CA -0.581 57.600 58.200 -0.032 0.000 0.990 59 S CB 1.525 64.698 63.200 -0.044 0.000 0.950 59 S HN 0.552 nan 8.310 nan 0.000 0.561 60 Q N 0.775 120.551 119.800 -0.040 0.000 2.084 60 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 60 Q C 1.764 177.722 176.000 -0.070 0.000 0.978 60 Q CA 2.194 57.949 55.803 -0.080 0.000 0.844 60 Q CB -0.842 27.819 28.738 -0.129 0.000 0.898 60 Q HN 0.998 nan 8.270 nan 0.000 0.426 61 D N 0.416 120.782 120.400 -0.057 0.000 2.092 61 D HA -0.195 4.445 4.640 0.001 0.000 0.193 61 D C 1.798 178.096 176.300 -0.003 0.000 0.994 61 D CA 1.250 55.245 54.000 -0.008 0.000 0.828 61 D CB 0.195 40.981 40.800 -0.023 0.000 0.963 61 D HN 0.040 nan 8.370 nan 0.000 0.450 62 E N -0.052 120.111 120.200 -0.062 0.000 2.051 62 E HA -0.178 4.172 4.350 0.001 0.000 0.192 62 E C 2.038 178.515 176.600 -0.204 0.000 0.991 62 E CA 0.636 56.979 56.400 -0.094 0.000 0.799 62 E CB -0.517 29.132 29.700 -0.085 0.000 0.748 62 E HN 0.438 nan 8.360 nan 0.000 0.449 63 M N -0.032 119.363 119.600 -0.342 0.000 2.108 63 M HA -0.227 4.254 4.480 0.001 0.000 0.261 63 M C 2.273 178.376 176.300 -0.327 0.000 1.066 63 M CA 1.533 56.460 55.300 -0.621 0.000 1.107 63 M CB -0.645 31.592 32.600 -0.605 0.000 1.356 63 M HN 0.123 nan 8.290 nan 0.000 0.406 64 Y N 1.537 121.687 120.300 -0.250 0.000 2.163 64 Y HA -0.242 4.308 4.550 0.001 0.000 0.288 64 Y C 2.364 178.183 175.900 -0.135 0.000 1.136 64 Y CA 1.956 59.953 58.100 -0.172 0.000 1.147 64 Y CB -0.582 37.792 38.460 -0.144 0.000 0.987 64 Y HN 0.339 nan 8.280 nan 0.000 0.509 65 Q N 0.241 119.889 119.800 -0.254 0.000 2.096 65 Q HA -0.178 4.162 4.340 0.001 0.000 0.204 65 Q C 2.517 178.365 176.000 -0.253 0.000 0.982 65 Q CA 1.632 57.268 55.803 -0.278 0.000 0.850 65 Q CB -0.751 27.940 28.738 -0.078 0.000 0.901 65 Q HN 0.644 nan 8.270 nan 0.000 0.422 66 A N 0.096 122.803 122.820 -0.188 0.000 1.930 66 A HA -0.070 4.250 4.320 0.001 0.000 0.215 66 A C 2.008 179.466 177.584 -0.210 0.000 1.176 66 A CA 0.959 52.923 52.037 -0.122 0.000 0.632 66 A CB -0.255 18.749 19.000 0.006 0.000 0.819 66 A HN 0.291 nan 8.150 nan 0.000 0.445 67 L N -1.293 119.774 121.223 -0.261 0.000 2.316 67 L HA 0.246 4.587 4.340 0.001 0.000 0.207 67 L C 1.679 178.439 176.870 -0.183 0.000 1.070 67 L CA 1.080 55.793 54.840 -0.211 0.000 0.820 67 L CB 0.148 42.136 42.059 -0.119 0.000 0.992 67 L HN 0.264 nan 8.230 nan 0.000 0.466 68 I N -1.690 118.688 120.570 -0.319 0.000 3.300 68 I HA 0.029 4.200 4.170 0.001 0.000 0.279 68 I C 2.152 178.001 176.117 -0.447 0.000 1.172 68 I CA 0.418 61.525 61.300 -0.322 0.000 1.431 68 I CB -0.865 37.018 38.000 -0.194 0.000 1.240 68 I HN 0.183 nan 8.210 nan 0.000 0.453 69 L N 3.128 123.874 121.223 -0.794 0.000 2.034 69 L HA -0.141 4.199 4.340 0.001 0.000 0.217 69 L C -0.630 176.078 176.870 -0.270 0.000 1.077 69 L CA 2.621 57.124 54.840 -0.561 0.000 0.769 69 L CB -1.858 39.888 42.059 -0.521 0.000 0.890 69 L HN 0.067 nan 8.230 nan 0.000 0.435 70 P HA -0.168 nan 4.420 nan 0.000 0.218 70 P C 1.960 179.131 177.300 -0.214 0.000 1.148 70 P CA 1.390 64.387 63.100 -0.171 0.000 0.822 70 P CB -0.067 31.558 31.700 -0.125 0.000 0.784 71 L N -1.783 119.302 121.223 -0.230 0.000 2.291 71 L HA -0.091 4.249 4.340 0.001 0.000 0.214 71 L C 2.210 178.960 176.870 -0.200 0.000 1.120 71 L CA 0.734 55.409 54.840 -0.274 0.000 0.799 71 L CB -0.825 41.112 42.059 -0.204 0.000 0.925 71 L HN -0.117 nan 8.230 nan 0.000 0.446 72 V N -0.149 119.681 119.914 -0.139 0.000 2.287 72 V HA -0.316 3.805 4.120 0.001 0.000 0.248 72 V C 2.144 178.196 176.094 -0.071 0.000 1.053 72 V CA 1.963 64.215 62.300 -0.080 0.000 1.027 72 V CB -0.452 31.347 31.823 -0.039 0.000 0.646 72 V HN 0.438 nan 8.190 nan 0.000 0.447 73 D N -0.195 120.154 120.400 -0.085 0.000 2.144 73 D HA -0.126 4.515 4.640 0.001 0.000 0.199 73 D C 2.270 178.546 176.300 -0.040 0.000 0.984 73 D CA 0.936 54.903 54.000 -0.054 0.000 0.834 73 D CB -0.167 40.599 40.800 -0.057 0.000 0.955 73 D HN 0.329 nan 8.370 nan 0.000 0.465 74 K N 0.657 120.979 120.400 -0.131 0.000 2.026 74 K HA -0.120 4.200 4.320 0.001 0.000 0.208 74 K C 2.201 178.863 176.600 0.103 0.000 1.048 74 K CA 0.252 56.483 56.287 -0.092 0.000 0.929 74 K CB -0.910 31.229 32.500 -0.601 0.000 0.713 74 K HN 0.179 nan 8.250 nan 0.000 0.439 75 L N 1.126 122.346 121.223 -0.005 0.000 2.012 75 L HA -0.170 4.171 4.340 0.001 0.000 0.210 75 L C 2.022 178.908 176.870 0.027 0.000 1.073 75 L CA 1.469 56.323 54.840 0.023 0.000 0.748 75 L CB -0.580 41.467 42.059 -0.019 0.000 0.891 75 L HN -0.011 nan 8.230 nan 0.000 0.431 76 L N -0.367 120.866 121.223 0.015 0.000 2.191 76 L HA -0.157 4.183 4.340 0.001 0.000 0.212 76 L C 2.390 179.260 176.870 -0.000 0.000 1.103 76 L CA 1.489 56.336 54.840 0.012 0.000 0.769 76 L CB -0.922 41.145 42.059 0.014 0.000 0.908 76 L HN 0.391 nan 8.230 nan 0.000 0.438 77 E N -1.006 119.220 120.200 0.044 0.000 2.482 77 E HA 0.102 4.453 4.350 0.001 0.000 0.196 77 E C 1.448 177.929 176.600 -0.199 0.000 1.047 77 E CA 0.565 56.983 56.400 0.031 0.000 0.869 77 E CB 0.001 29.860 29.700 0.265 0.000 0.836 77 E HN 0.517 nan 8.360 nan 0.000 0.520 78 G N 0.669 109.356 108.800 -0.189 0.000 2.184 78 G HA2 -0.226 3.734 3.960 0.001 0.000 0.206 78 G HA3 -0.226 3.734 3.960 0.001 0.000 0.206 78 G C -0.082 174.621 174.900 -0.329 0.000 0.995 78 G CA -0.541 44.334 45.100 -0.376 0.000 0.651 78 G HN 0.133 nan 8.290 nan 0.000 0.511 79 F N 1.893 121.837 119.950 -0.011 0.000 2.384 79 F HA 0.580 5.108 4.527 0.001 0.000 0.338 79 F C 0.932 176.766 175.800 0.057 0.000 1.103 79 F CA -0.687 57.356 58.000 0.073 0.000 1.157 79 F CB 0.875 40.015 39.000 0.233 0.000 1.167 79 F HN -0.065 nan 8.300 nan 0.000 0.529 80 Q N 2.037 121.972 119.800 0.225 0.000 2.314 80 Q HA 0.320 4.661 4.340 0.001 0.000 0.258 80 Q C -0.683 175.419 176.000 0.169 0.000 0.954 80 Q CA -0.079 55.790 55.803 0.111 0.000 0.890 80 Q CB 1.362 30.125 28.738 0.042 0.000 1.210 80 Q HN 0.630 nan 8.270 nan 0.000 0.410 81 C N 1.475 120.821 119.300 0.077 0.000 2.626 81 C HA 0.715 5.176 4.460 0.001 0.000 0.310 81 C C -0.121 174.868 174.990 -0.001 0.000 1.191 81 C CA -0.547 58.512 59.018 0.068 0.000 1.517 81 C CB 2.050 29.794 27.740 0.008 0.000 2.102 81 C HN 0.731 nan 8.230 nan 0.000 0.479 82 T N 2.097 116.645 114.554 -0.009 0.000 2.928 82 T HA 0.711 5.061 4.350 0.001 0.000 0.296 82 T C -0.628 174.023 174.700 -0.082 0.000 1.000 82 T CA -0.177 61.886 62.100 -0.062 0.000 0.989 82 T CB 1.561 70.376 68.868 -0.088 0.000 1.005 82 T HN 0.930 nan 8.240 nan 0.000 0.442 83 A N 3.672 126.446 122.820 -0.076 0.000 2.311 83 A HA 0.823 5.143 4.320 0.001 0.000 0.306 83 A C -0.853 176.696 177.584 -0.059 0.000 1.189 83 A CA -0.654 51.347 52.037 -0.060 0.000 0.791 83 A CB 0.604 19.587 19.000 -0.029 0.000 1.172 83 A HN 0.863 nan 8.150 nan 0.000 0.481 84 L N 3.059 124.241 121.223 -0.069 0.000 2.356 84 L HA 0.830 5.170 4.340 0.001 0.000 0.277 84 L C -0.030 176.922 176.870 0.136 0.000 0.996 84 L CA -0.532 54.301 54.840 -0.011 0.000 0.822 84 L CB 1.650 43.644 42.059 -0.107 0.000 1.256 84 L HN 0.752 nan 8.230 nan 0.000 0.413 85 A N 4.465 127.366 122.820 0.136 0.000 2.305 85 A HA 0.687 5.007 4.320 0.001 0.000 0.322 85 A C -1.337 176.389 177.584 0.236 0.000 1.187 85 A CA -0.315 51.818 52.037 0.160 0.000 0.825 85 A CB 0.652 19.702 19.000 0.083 0.000 1.164 85 A HN 0.785 nan 8.150 nan 0.000 0.498 86 Y N -0.069 120.272 120.300 0.069 0.000 2.644 86 Y HA 0.843 5.393 4.550 0.001 0.000 0.338 86 Y C 0.078 175.987 175.900 0.016 0.000 1.119 86 Y CA -0.747 57.372 58.100 0.032 0.000 1.060 86 Y CB 0.769 39.228 38.460 -0.003 0.000 1.294 86 Y HN 1.888 nan 8.280 nan 0.000 0.472 87 G N 0.662 109.476 108.800 0.023 0.000 2.353 87 G HA2 0.080 4.040 3.960 0.001 0.000 0.424 87 G HA3 0.080 4.040 3.960 0.001 0.000 0.424 87 G C -1.811 173.085 174.900 -0.006 0.000 1.320 87 G CA -0.813 44.228 45.100 -0.098 0.000 0.995 87 G HN 0.964 nan 8.290 nan 0.000 0.580 88 Q N -0.173 119.615 119.800 -0.020 0.000 2.386 88 Q HA 0.383 4.723 4.340 0.001 0.000 0.282 88 Q C 0.584 176.589 176.000 0.008 0.000 1.050 88 Q CA 0.526 56.331 55.803 0.003 0.000 0.918 88 Q CB 0.226 28.962 28.738 -0.003 0.000 1.266 88 Q HN 0.610 nan 8.270 nan 0.000 0.423 89 T N 2.366 116.931 114.554 0.019 0.000 2.934 89 T HA 0.237 4.588 4.350 0.001 0.000 0.306 89 T C 0.863 175.571 174.700 0.014 0.000 1.042 89 T CA 0.864 62.976 62.100 0.020 0.000 1.145 89 T CB 0.318 69.197 68.868 0.019 0.000 0.982 89 T HN 0.936 nan 8.240 nan 0.000 0.544 90 G N 2.267 111.075 108.800 0.014 0.000 2.143 90 G HA2 -0.302 3.659 3.960 0.001 0.000 0.249 90 G HA3 -0.302 3.659 3.960 0.001 0.000 0.249 90 G C 0.738 175.639 174.900 0.001 0.000 0.981 90 G CA 0.498 45.603 45.100 0.008 0.000 0.665 90 G HN 1.034 nan 8.290 nan 0.000 0.528 91 T N -2.455 112.097 114.554 -0.003 0.000 3.086 91 T HA 0.485 4.836 4.350 0.001 0.000 0.250 91 T C 1.987 176.682 174.700 -0.008 0.000 1.074 91 T CA 1.299 63.387 62.100 -0.020 0.000 0.988 91 T CB 0.648 69.493 68.868 -0.038 0.000 0.988 91 T HN 2.127 nan 8.240 nan 0.000 0.530 92 G N 1.659 110.469 108.800 0.017 0.000 2.144 92 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 92 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 92 G C 0.775 175.748 174.900 0.123 0.000 0.988 92 G CA 0.216 45.359 45.100 0.072 0.000 0.659 92 G HN 0.510 nan 8.290 nan 0.000 0.522 93 K N 0.560 121.005 120.400 0.074 0.000 1.991 93 K HA -0.052 4.269 4.320 0.001 0.000 0.212 93 K C 2.641 179.289 176.600 0.079 0.000 1.049 93 K CA 1.788 58.117 56.287 0.069 0.000 0.932 93 K CB -0.340 32.196 32.500 0.059 0.000 0.717 93 K HN 0.299 nan 8.250 nan 0.000 0.441 94 S N 0.474 116.224 115.700 0.084 0.000 2.368 94 S HA -0.185 4.286 4.470 0.001 0.000 0.225 94 S C 1.790 176.434 174.600 0.073 0.000 1.030 94 S CA 1.233 59.474 58.200 0.068 0.000 0.999 94 S CB -0.411 62.831 63.200 0.069 0.000 0.844 94 S HN 0.333 nan 8.310 nan 0.000 0.459 95 Y N 2.576 122.874 120.300 -0.003 0.000 2.128 95 Y HA -0.204 4.346 4.550 0.001 0.000 0.284 95 Y C 2.518 178.416 175.900 -0.004 0.000 1.154 95 Y CA 1.726 59.824 58.100 -0.003 0.000 1.149 95 Y CB -0.656 37.804 38.460 -0.000 0.000 0.976 95 Y HN 0.168 nan 8.280 nan 0.000 0.505 96 S N 0.007 115.750 115.700 0.071 0.000 2.368 96 S HA -0.163 4.307 4.470 0.001 0.000 0.225 96 S C 1.764 176.311 174.600 -0.088 0.000 1.030 96 S CA 1.601 59.786 58.200 -0.026 0.000 0.999 96 S CB -0.250 62.992 63.200 0.070 0.000 0.844 96 S HN 0.421 nan 8.310 nan 0.000 0.459 97 M N 0.082 119.651 119.600 -0.052 0.000 2.492 97 M HA 0.205 4.686 4.480 0.001 0.000 0.262 97 M C 1.503 177.738 176.300 -0.109 0.000 1.090 97 M CA 0.575 55.836 55.300 -0.064 0.000 1.110 97 M CB -1.573 31.004 32.600 -0.039 0.000 1.407 97 M HN 0.428 nan 8.290 nan 0.000 0.470 98 G N 0.954 109.673 108.800 -0.135 0.000 2.291 98 G HA2 -0.210 3.751 3.960 0.001 0.000 0.271 98 G HA3 -0.210 3.751 3.960 0.001 0.000 0.271 98 G C 0.584 175.415 174.900 -0.116 0.000 1.099 98 G CA 0.212 45.222 45.100 -0.150 0.000 0.919 98 G HN 0.291 nan 8.290 nan 0.000 0.496 99 M N 0.156 119.706 119.600 -0.083 0.000 2.562 99 M HA 0.070 4.551 4.480 0.001 0.000 0.257 99 M C 1.288 177.566 176.300 -0.037 0.000 1.099 99 M CA 0.942 56.201 55.300 -0.069 0.000 1.099 99 M CB -0.794 31.792 32.600 -0.023 0.000 1.427 99 M HN 0.283 nan 8.290 nan 0.000 0.489 100 T N 2.474 117.005 114.554 -0.038 0.000 2.889 100 T HA 0.263 4.614 4.350 0.001 0.000 0.291 100 T C -2.365 172.292 174.700 -0.073 0.000 0.995 100 T CA -1.114 60.965 62.100 -0.034 0.000 1.092 100 T CB 1.019 69.881 68.868 -0.010 0.000 0.954 100 T HN -0.014 nan 8.240 nan 0.000 0.506 101 P HA 0.064 nan 4.420 nan 0.000 0.260 101 P C -1.897 175.361 177.300 -0.071 0.000 1.185 101 P CA -0.965 61.964 63.100 -0.284 0.000 0.763 101 P CB 0.145 31.489 31.700 -0.594 0.000 0.776 102 P HA -0.258 nan 4.420 nan 0.000 0.216 102 P C 1.615 179.020 177.300 0.176 0.000 1.154 102 P CA 2.105 65.262 63.100 0.095 0.000 0.865 102 P CB -0.325 31.431 31.700 0.094 0.000 0.789 103 G N 0.569 109.616 108.800 0.411 0.000 2.505 103 G HA2 -0.277 3.683 3.960 0.001 0.000 0.220 103 G HA3 -0.277 3.683 3.960 0.001 0.000 0.220 103 G C 0.860 175.853 174.900 0.155 0.000 1.145 103 G CA 0.850 46.085 45.100 0.225 0.000 0.761 103 G HN 0.475 nan 8.290 nan 0.000 0.571 104 E N -0.118 120.189 120.200 0.179 0.000 2.338 104 E HA 0.402 4.753 4.350 0.001 0.000 0.231 104 E C -0.507 176.135 176.600 0.071 0.000 1.231 104 E CA -0.381 56.082 56.400 0.104 0.000 1.490 104 E CB 0.090 29.849 29.700 0.098 0.000 1.360 104 E HN 0.152 nan 8.360 nan 0.000 0.435 105 I N 1.618 122.231 120.570 0.072 0.000 2.607 105 I HA 0.218 4.388 4.170 0.001 0.000 0.290 105 I C -0.399 175.769 176.117 0.085 0.000 1.129 105 I CA -1.247 60.094 61.300 0.069 0.000 1.042 105 I CB 1.731 39.759 38.000 0.046 0.000 1.242 105 I HN 0.173 nan 8.210 nan 0.000 0.421 106 L N 8.405 129.710 121.223 0.136 0.000 2.456 106 L HA 0.204 4.545 4.340 0.001 0.000 0.272 106 L C -1.203 175.725 176.870 0.095 0.000 1.189 106 L CA -0.760 54.168 54.840 0.147 0.000 0.846 106 L CB -0.159 42.060 42.059 0.267 0.000 1.111 106 L HN 0.364 nan 8.230 nan 0.000 0.475 107 P HA -0.263 nan 4.420 nan 0.000 0.219 107 P C 1.136 178.394 177.300 -0.070 0.000 1.161 107 P CA 1.829 64.917 63.100 -0.021 0.000 0.909 107 P CB 0.100 31.786 31.700 -0.024 0.000 0.793 108 E N -2.096 118.026 120.200 -0.130 0.000 2.409 108 E HA -0.202 4.148 4.350 0.001 0.000 0.198 108 E C 1.254 177.679 176.600 -0.292 0.000 1.024 108 E CA 0.984 57.246 56.400 -0.230 0.000 0.861 108 E CB -0.728 28.789 29.700 -0.306 0.000 0.788 108 E HN 0.434 nan 8.360 nan 0.000 0.521 109 H N 0.308 119.373 119.070 -0.008 0.000 2.551 109 H HA 0.245 4.802 4.556 0.001 0.000 0.271 109 H C 0.432 175.630 175.328 -0.217 0.000 0.984 109 H CA -0.139 55.894 56.048 -0.025 0.000 1.164 109 H CB 0.264 30.096 29.762 0.117 0.000 1.437 109 H HN 0.145 nan 8.280 nan 0.000 0.550 110 L N 1.293 122.464 121.223 -0.086 0.000 2.525 110 L HA 0.056 4.397 4.340 0.001 0.000 0.278 110 L C 1.405 178.126 176.870 -0.248 0.000 1.218 110 L CA 0.066 54.817 54.840 -0.149 0.000 0.878 110 L CB 0.552 42.536 42.059 -0.125 0.000 1.127 110 L HN 0.182 nan 8.230 nan 0.000 0.492 111 G N 2.509 111.148 108.800 -0.268 0.000 2.531 111 G HA2 0.343 4.303 3.960 0.001 0.000 0.281 111 G HA3 0.343 4.303 3.960 0.001 0.000 0.281 111 G C 0.986 175.744 174.900 -0.236 0.000 1.382 111 G CA -0.639 44.292 45.100 -0.282 0.000 1.045 111 G HN 0.637 nan 8.290 nan 0.000 0.533 112 I N -0.447 120.025 120.570 -0.164 0.000 2.163 112 I HA -0.166 4.005 4.170 0.001 0.000 0.243 112 I C 2.788 178.814 176.117 -0.151 0.000 1.085 112 I CA 0.823 62.064 61.300 -0.099 0.000 1.347 112 I CB -0.235 37.767 38.000 0.002 0.000 1.044 112 I HN 0.313 nan 8.210 nan 0.000 0.408 113 L N 1.028 122.165 121.223 -0.144 0.000 1.971 113 L HA -0.182 4.158 4.340 0.001 0.000 0.215 113 L C -0.104 176.659 176.870 -0.177 0.000 1.072 113 L CA 1.988 56.739 54.840 -0.149 0.000 0.758 113 L CB -1.842 40.128 42.059 -0.148 0.000 0.889 113 L HN 0.207 nan 8.230 nan 0.000 0.433 114 P HA -0.168 nan 4.420 nan 0.000 0.218 114 P C 1.265 178.420 177.300 -0.242 0.000 1.149 114 P CA 1.479 64.479 63.100 -0.167 0.000 0.817 114 P CB -0.130 31.495 31.700 -0.126 0.000 0.785 115 R N 0.015 120.279 120.500 -0.393 0.000 2.073 115 R HA 0.031 4.372 4.340 0.001 0.000 0.229 115 R C 2.605 178.557 176.300 -0.580 0.000 1.120 115 R CA 1.350 57.057 56.100 -0.655 0.000 0.967 115 R CB -0.992 28.547 30.300 -1.267 0.000 0.862 115 R HN 0.137 nan 8.270 nan 0.000 0.436 116 A N 1.502 124.090 122.820 -0.387 0.000 1.877 116 A HA -0.163 4.158 4.320 0.001 0.000 0.216 116 A C 2.109 179.603 177.584 -0.149 0.000 1.186 116 A CA 1.099 53.100 52.037 -0.061 0.000 0.620 116 A CB -0.538 18.473 19.000 0.018 0.000 0.822 116 A HN 0.228 nan 8.150 nan 0.000 0.443 117 L N 0.272 121.353 121.223 -0.236 0.000 2.079 117 L HA -0.068 4.272 4.340 0.001 0.000 0.210 117 L C 2.377 179.007 176.870 -0.401 0.000 1.081 117 L CA 2.313 56.912 54.840 -0.402 0.000 0.752 117 L CB -1.056 40.776 42.059 -0.377 0.000 0.896 117 L HN 0.320 nan 8.230 nan 0.000 0.433 118 G N -1.153 107.538 108.800 -0.182 0.000 2.446 118 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 118 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 118 G C 1.328 176.229 174.900 0.002 0.000 1.168 118 G CA 0.886 45.968 45.100 -0.030 0.000 0.771 118 G HN 0.443 nan 8.290 nan 0.000 0.551 119 D N 0.318 120.704 120.400 -0.023 0.000 2.224 119 D HA -0.011 4.629 4.640 0.001 0.000 0.205 119 D C 2.543 178.850 176.300 0.012 0.000 0.965 119 D CA 0.304 54.323 54.000 0.032 0.000 0.852 119 D CB 0.074 40.932 40.800 0.098 0.000 0.947 119 D HN 0.366 nan 8.370 nan 0.000 0.494 120 I N 0.326 120.855 120.570 -0.069 0.000 2.202 120 I HA -0.256 3.915 4.170 0.001 0.000 0.242 120 I C 2.117 178.239 176.117 0.009 0.000 1.091 120 I CA 0.726 61.973 61.300 -0.089 0.000 1.368 120 I CB -0.164 37.699 38.000 -0.227 0.000 1.058 120 I HN -0.125 nan 8.210 nan 0.000 0.410 121 F N 1.170 121.118 119.950 -0.003 0.000 2.102 121 F HA -0.232 4.295 4.527 0.001 0.000 0.298 121 F C 2.610 178.411 175.800 0.002 0.000 1.105 121 F CA 1.614 59.611 58.000 -0.004 0.000 1.239 121 F CB -1.028 37.967 39.000 -0.008 0.000 0.991 121 F HN 0.152 nan 8.300 nan 0.000 0.474 122 E N 0.328 120.651 120.200 0.205 0.000 2.058 122 E HA -0.242 4.108 4.350 0.001 0.000 0.194 122 E C 2.355 179.006 176.600 0.084 0.000 0.997 122 E CA 1.663 58.131 56.400 0.114 0.000 0.801 122 E CB -0.049 29.701 29.700 0.082 0.000 0.746 122 E HN 0.342 nan 8.360 nan 0.000 0.450 123 R N -0.210 120.334 120.500 0.073 0.000 2.115 123 R HA -0.050 4.290 4.340 0.001 0.000 0.226 123 R C 2.422 178.758 176.300 0.061 0.000 1.100 123 R CA 1.000 57.132 56.100 0.054 0.000 0.980 123 R CB -0.032 30.291 30.300 0.038 0.000 0.875 123 R HN 0.130 nan 8.270 nan 0.000 0.445 124 V N 0.444 120.409 119.914 0.086 0.000 2.453 124 V HA -0.178 3.942 4.120 0.001 0.000 0.247 124 V C 1.899 178.038 176.094 0.075 0.000 1.048 124 V CA 1.973 64.326 62.300 0.089 0.000 1.049 124 V CB -0.273 31.629 31.823 0.133 0.000 0.672 124 V HN 0.360 nan 8.190 nan 0.000 0.457 125 T N 0.089 114.689 114.554 0.077 0.000 3.023 125 T HA 0.034 4.385 4.350 0.001 0.000 0.266 125 T C 1.841 176.562 174.700 0.036 0.000 1.093 125 T CA 1.168 63.296 62.100 0.048 0.000 1.129 125 T CB -0.117 68.773 68.868 0.037 0.000 0.899 125 T HN 0.524 nan 8.240 nan 0.000 0.491 126 A N 1.306 124.150 122.820 0.040 0.000 2.132 126 A HA 0.167 4.487 4.320 0.001 0.000 0.213 126 A C 2.024 179.626 177.584 0.029 0.000 1.154 126 A CA 0.390 52.446 52.037 0.031 0.000 0.753 126 A CB -0.038 18.981 19.000 0.031 0.000 0.826 126 A HN 0.332 nan 8.150 nan 0.000 0.469 127 R N -0.229 120.291 120.500 0.035 0.000 2.509 127 R HA 0.081 4.421 4.340 0.001 0.000 0.300 127 R C 0.891 177.211 176.300 0.034 0.000 0.985 127 R CA 0.370 56.490 56.100 0.033 0.000 1.092 127 R CB 0.234 30.556 30.300 0.035 0.000 1.237 127 R HN 0.764 nan 8.270 nan 0.000 0.546 128 Q N -0.000 119.820 119.800 0.033 0.000 2.247 128 Q HA 0.100 4.441 4.340 0.001 0.000 0.205 128 Q C 0.416 176.430 176.000 0.023 0.000 0.896 128 Q CA 0.537 56.358 55.803 0.031 0.000 0.950 128 Q CB 0.442 29.198 28.738 0.031 0.000 1.054 128 Q HN 0.278 nan 8.270 nan 0.000 0.482 129 E N -0.211 120.002 120.200 0.022 0.000 2.535 129 E HA 0.118 4.468 4.350 0.001 0.000 0.216 129 E C -0.135 176.476 176.600 0.018 0.000 0.845 129 E CA -0.007 56.404 56.400 0.017 0.000 1.306 129 E CB 0.708 30.416 29.700 0.014 0.000 1.291 129 E HN 0.246 nan 8.360 nan 0.000 0.635 130 N N 2.096 120.809 118.700 0.021 0.000 2.535 130 N HA 0.038 4.778 4.740 0.001 0.000 0.294 130 N C -1.202 174.324 175.510 0.026 0.000 1.408 130 N CA -0.199 52.864 53.050 0.021 0.000 0.927 130 N CB 0.314 38.814 38.487 0.021 0.000 1.276 130 N HN 0.148 nan 8.380 nan 0.000 0.505 131 N N -0.419 118.297 118.700 0.027 0.000 2.472 131 N HA 0.085 4.826 4.740 0.001 0.000 0.277 131 N C 0.727 176.256 175.510 0.032 0.000 1.081 131 N CA -0.155 52.914 53.050 0.032 0.000 0.973 131 N CB 2.282 40.788 38.487 0.032 0.000 1.105 131 N HN -0.011 nan 8.380 nan 0.000 0.470 132 K N 1.042 121.465 120.400 0.038 0.000 2.044 132 K HA -0.045 4.276 4.320 0.001 0.000 0.204 132 K C -0.272 176.350 176.600 0.037 0.000 1.045 132 K CA 1.223 57.532 56.287 0.037 0.000 0.951 132 K CB 0.075 32.603 32.500 0.046 0.000 0.738 132 K HN 0.877 nan 8.250 nan 0.000 0.443 133 D N -1.395 119.032 120.400 0.045 0.000 2.585 133 D HA 0.509 5.150 4.640 0.001 0.000 0.254 133 D C -1.294 175.035 176.300 0.049 0.000 1.067 133 D CA -1.008 53.018 54.000 0.044 0.000 1.090 133 D CB 1.318 42.148 40.800 0.050 0.000 1.408 133 D HN 0.116 nan 8.370 nan 0.000 0.554 134 A N -0.084 122.766 122.820 0.050 0.000 2.293 134 A HA 0.614 4.934 4.320 0.001 0.000 0.302 134 A C -0.578 177.048 177.584 0.069 0.000 1.119 134 A CA -0.685 51.384 52.037 0.054 0.000 0.823 134 A CB 0.322 19.351 19.000 0.048 0.000 1.097 134 A HN 0.506 nan 8.150 nan 0.000 0.491 135 I N 0.935 121.548 120.570 0.072 0.000 2.530 135 I HA 0.396 4.567 4.170 0.001 0.000 0.297 135 I C -0.039 176.126 176.117 0.080 0.000 1.011 135 I CA -0.199 61.153 61.300 0.086 0.000 1.107 135 I CB 1.405 39.456 38.000 0.085 0.000 1.285 135 I HN 0.738 nan 8.210 nan 0.000 0.436 136 Q N 3.769 123.626 119.800 0.094 0.000 2.375 136 Q HA 0.676 5.016 4.340 0.001 0.000 0.271 136 Q C -1.258 174.723 176.000 -0.032 0.000 1.074 136 Q CA -0.815 54.992 55.803 0.007 0.000 0.808 136 Q CB 3.475 32.250 28.738 0.063 0.000 1.327 136 Q HN 0.383 nan 8.270 nan 0.000 0.441 137 V N 2.192 121.954 119.914 -0.254 0.000 2.581 137 V HA 0.569 4.690 4.120 0.001 0.000 0.303 137 V C -1.118 174.697 176.094 -0.465 0.000 1.041 137 V CA -0.615 61.590 62.300 -0.159 0.000 0.907 137 V CB 0.782 32.601 31.823 -0.006 0.000 0.994 137 V HN 0.648 nan 8.190 nan 0.000 0.442 138 Y N 1.116 121.447 120.300 0.052 0.000 2.677 138 Y HA 0.856 5.407 4.550 0.001 0.000 0.334 138 Y C 0.107 176.091 175.900 0.139 0.000 1.154 138 Y CA -0.941 57.192 58.100 0.055 0.000 1.070 138 Y CB 2.175 40.630 38.460 -0.009 0.000 1.294 138 Y HN 0.759 nan 8.280 nan 0.000 0.475 139 A N 0.740 123.747 122.820 0.312 0.000 2.449 139 A HA 0.799 5.120 4.320 0.001 0.000 0.302 139 A C -1.106 176.632 177.584 0.256 0.000 1.048 139 A CA -0.556 51.636 52.037 0.259 0.000 0.708 139 A CB 1.242 20.318 19.000 0.128 0.000 1.274 139 A HN 0.809 nan 8.150 nan 0.000 0.410 140 S N 0.536 116.405 115.700 0.282 0.000 2.566 140 S HA 0.849 5.319 4.470 0.001 0.000 0.298 140 S C -1.181 173.559 174.600 0.234 0.000 1.083 140 S CA -0.555 57.793 58.200 0.247 0.000 0.978 140 S CB 1.616 65.001 63.200 0.308 0.000 1.073 140 S HN 1.131 nan 8.310 nan 0.000 0.491 141 F N 1.871 121.864 119.950 0.071 0.000 2.577 141 F HA 0.621 5.148 4.527 0.001 0.000 0.344 141 F C -1.318 174.513 175.800 0.052 0.000 1.145 141 F CA -1.846 56.181 58.000 0.046 0.000 0.996 141 F CB 0.596 39.604 39.000 0.012 0.000 1.248 141 F HN 0.624 nan 8.300 nan 0.000 0.447 142 I N 4.345 125.211 120.570 0.493 0.000 2.493 142 I HA 0.395 4.566 4.170 0.001 0.000 0.298 142 I C -0.613 175.711 176.117 0.345 0.000 0.998 142 I CA -0.725 60.761 61.300 0.311 0.000 1.137 142 I CB 2.238 40.358 38.000 0.201 0.000 1.310 142 I HN 0.510 nan 8.210 nan 0.000 0.445 143 E N 6.565 126.927 120.200 0.271 0.000 2.222 143 E HA 0.548 4.898 4.350 0.001 0.000 0.267 143 E C -1.476 175.333 176.600 0.349 0.000 0.884 143 E CA -0.648 55.919 56.400 0.278 0.000 0.764 143 E CB 1.895 31.687 29.700 0.153 0.000 1.169 143 E HN 0.508 nan 8.360 nan 0.000 0.413 144 I N 4.986 125.760 120.570 0.340 0.000 2.371 144 I HA 0.199 4.370 4.170 0.001 0.000 0.282 144 I C -1.229 175.115 176.117 0.378 0.000 1.031 144 I CA -0.843 60.669 61.300 0.354 0.000 1.180 144 I CB 0.692 38.887 38.000 0.325 0.000 1.336 144 I HN 0.526 nan 8.210 nan 0.000 0.467 145 Y N 7.031 127.520 120.300 0.315 0.000 2.342 145 Y HA 0.321 4.871 4.550 0.001 0.000 0.338 145 Y C 0.661 176.688 175.900 0.211 0.000 0.965 145 Y CA -0.924 57.297 58.100 0.202 0.000 1.159 145 Y CB 0.601 39.154 38.460 0.156 0.000 1.157 145 Y HN 0.546 nan 8.280 nan 0.000 0.486 146 N N 5.478 124.012 118.700 -0.277 0.000 2.714 146 N HA -0.213 4.527 4.740 0.001 0.000 0.253 146 N C -0.765 174.729 175.510 -0.027 0.000 1.024 146 N CA 1.359 54.273 53.050 -0.227 0.000 0.726 146 N CB -0.547 37.708 38.487 -0.387 0.000 0.908 146 N HN 0.806 nan 8.380 nan 0.000 0.542 147 E N -1.736 118.494 120.200 0.050 0.000 2.297 147 E HA -0.225 4.125 4.350 0.001 0.000 0.228 147 E C -0.542 176.082 176.600 0.040 0.000 1.213 147 E CA 1.164 57.600 56.400 0.060 0.000 0.712 147 E CB -1.030 28.689 29.700 0.030 0.000 1.202 147 E HN 0.633 nan 8.360 nan 0.000 0.376 148 K N 0.308 120.748 120.400 0.067 0.000 2.581 148 K HA 0.301 4.622 4.320 0.001 0.000 0.249 148 K C -2.650 173.839 176.600 -0.186 0.000 0.966 148 K CA -1.693 54.550 56.287 -0.074 0.000 0.811 148 K CB 3.020 35.489 32.500 -0.052 0.000 1.223 148 K HN -0.160 nan 8.250 nan 0.000 0.438 149 P HA 0.215 nan 4.420 nan 0.000 0.280 149 P C -1.077 175.931 177.300 -0.487 0.000 1.244 149 P CA -0.162 62.819 63.100 -0.198 0.000 0.784 149 P CB 0.420 32.058 31.700 -0.103 0.000 0.913 150 F N 1.074 121.060 119.950 0.059 0.000 2.547 150 F HA 0.228 4.755 4.527 0.001 0.000 0.316 150 F C 0.495 176.294 175.800 -0.002 0.000 1.121 150 F CA -0.620 57.392 58.000 0.019 0.000 0.911 150 F CB 1.667 40.667 39.000 -0.000 0.000 1.179 150 F HN 0.172 nan 8.300 nan 0.000 0.443 151 D N 3.475 123.961 120.400 0.144 0.000 2.393 151 D HA 0.187 4.828 4.640 0.001 0.000 0.232 151 D C 0.589 176.897 176.300 0.014 0.000 1.192 151 D CA -0.040 54.006 54.000 0.077 0.000 0.882 151 D CB 0.977 41.806 40.800 0.048 0.000 1.038 151 D HN 0.357 nan 8.370 nan 0.000 0.499 152 L N 3.560 124.757 121.223 -0.042 0.000 2.610 152 L HA 0.056 4.396 4.340 0.001 0.000 0.232 152 L C 1.691 178.469 176.870 -0.153 0.000 1.149 152 L CA 0.777 55.493 54.840 -0.205 0.000 0.872 152 L CB -0.198 41.556 42.059 -0.507 0.000 0.992 152 L HN 0.535 nan 8.230 nan 0.000 0.447 153 L N -1.885 119.314 121.223 -0.041 0.000 2.766 153 L HA 0.336 4.677 4.340 0.001 0.000 0.242 153 L C 1.259 178.128 176.870 -0.002 0.000 1.136 153 L CA -0.230 54.603 54.840 -0.012 0.000 0.933 153 L CB -0.014 42.078 42.059 0.055 0.000 1.241 153 L HN 0.223 nan 8.230 nan 0.000 0.522 154 G N -0.872 107.922 108.800 -0.010 0.000 2.532 154 G HA2 0.227 4.188 3.960 0.001 0.000 0.291 154 G HA3 0.227 4.188 3.960 0.001 0.000 0.291 154 G C 0.589 175.483 174.900 -0.009 0.000 1.349 154 G CA -0.170 44.930 45.100 0.000 0.000 1.038 154 G HN -0.043 nan 8.290 nan 0.000 0.518 155 S N -0.907 114.795 115.700 0.003 0.000 2.496 155 S HA 0.033 4.503 4.470 0.001 0.000 0.224 155 S C 1.300 175.904 174.600 0.005 0.000 0.996 155 S CA 1.068 59.271 58.200 0.004 0.000 0.927 155 S CB 0.086 63.294 63.200 0.013 0.000 0.774 155 S HN 0.838 nan 8.310 nan 0.000 0.524 156 T N 0.030 114.589 114.554 0.010 0.000 3.466 156 T HA 0.297 4.648 4.350 0.001 0.000 0.297 156 T C -2.111 172.602 174.700 0.021 0.000 1.640 156 T CA -1.469 60.649 62.100 0.030 0.000 1.631 156 T CB 1.130 70.031 68.868 0.055 0.000 0.928 156 T HN 0.011 nan 8.240 nan 0.000 0.688 157 P HA -0.074 nan 4.420 nan 0.000 0.230 157 P C 0.412 177.552 177.300 -0.267 0.000 1.158 157 P CA 0.788 63.768 63.100 -0.201 0.000 0.769 157 P CB 0.011 31.484 31.700 -0.380 0.000 0.807 158 H N -1.223 117.860 119.070 0.021 0.000 2.487 158 H HA 0.336 4.893 4.556 0.001 0.000 0.290 158 H C 0.467 175.921 175.328 0.211 0.000 1.081 158 H CA -0.080 55.940 56.048 -0.046 0.000 1.116 158 H CB 0.263 29.964 29.762 -0.102 0.000 1.560 158 H HN 0.135 nan 8.280 nan 0.000 0.548 159 M N 1.482 121.339 119.600 0.428 0.000 2.243 159 M HA 0.349 4.830 4.480 0.001 0.000 0.324 159 M C -2.532 173.911 176.300 0.238 0.000 1.031 159 M CA -2.405 53.099 55.300 0.340 0.000 0.949 159 M CB 1.979 34.677 32.600 0.163 0.000 1.615 159 M HN -0.156 nan 8.290 nan 0.000 0.430 160 P HA 0.215 nan 4.420 nan 0.000 0.268 160 P C -0.639 176.520 177.300 -0.235 0.000 1.208 160 P CA 0.218 63.058 63.100 -0.434 0.000 0.777 160 P CB 0.605 32.166 31.700 -0.233 0.000 0.875 161 M N 1.155 120.588 119.600 -0.278 0.000 2.644 161 M HA 0.635 5.115 4.480 0.001 0.000 0.316 161 M C -0.772 175.463 176.300 -0.108 0.000 1.200 161 M CA -0.913 54.304 55.300 -0.138 0.000 0.944 161 M CB 2.415 34.949 32.600 -0.111 0.000 1.691 161 M HN 0.050 nan 8.290 nan 0.000 0.471 162 V N 1.431 121.307 119.914 -0.063 0.000 2.852 162 V HA 0.640 4.761 4.120 0.001 0.000 0.300 162 V C -0.192 175.884 176.094 -0.029 0.000 1.205 162 V CA 0.358 62.631 62.300 -0.045 0.000 0.940 162 V CB 1.775 33.575 31.823 -0.037 0.000 1.047 162 V HN 1.138 nan 8.190 nan 0.000 0.429 163 A N 4.374 127.180 122.820 -0.023 0.000 2.816 163 A HA 0.000 4.321 4.320 0.001 0.000 0.270 163 A C 1.130 178.703 177.584 -0.018 0.000 1.413 163 A CA 2.216 54.243 52.037 -0.017 0.000 0.866 163 A CB -1.835 17.158 19.000 -0.012 0.000 1.032 163 A HN 2.658 nan 8.150 nan 0.000 0.642 164 A N -1.458 121.350 122.820 -0.021 0.000 2.692 164 A HA 0.343 4.664 4.320 0.001 0.000 0.175 164 A C 1.508 179.082 177.584 -0.016 0.000 1.537 164 A CA 0.963 52.990 52.037 -0.018 0.000 1.134 164 A CB -0.061 18.928 19.000 -0.017 0.000 1.419 164 A HN 1.151 nan 8.150 nan 0.000 0.514 165 R N 0.423 120.910 120.500 -0.021 0.000 2.237 165 R HA -0.066 4.275 4.340 0.001 0.000 0.219 165 R C 1.641 177.940 176.300 -0.000 0.000 1.080 165 R CA 1.595 57.687 56.100 -0.013 0.000 0.995 165 R CB -1.935 28.349 30.300 -0.027 0.000 0.875 165 R HN 0.524 nan 8.270 nan 0.000 0.462 166 C N 0.024 119.317 119.300 -0.012 0.000 2.435 166 C HA -0.005 4.455 4.460 0.001 0.000 0.279 166 C C 2.365 177.354 174.990 -0.001 0.000 1.321 166 C CA 1.496 60.502 59.018 -0.019 0.000 1.752 166 C CB -0.155 27.558 27.740 -0.044 0.000 1.959 166 C HN 0.706 nan 8.230 nan 0.000 0.500 167 Q N -0.274 119.529 119.800 0.005 0.000 2.536 167 Q HA 0.245 4.585 4.340 0.001 0.000 0.212 167 Q C 1.203 177.208 176.000 0.008 0.000 0.743 167 Q CA 0.027 55.843 55.803 0.022 0.000 0.929 167 Q CB -0.294 28.452 28.738 0.013 0.000 1.313 167 Q HN 0.511 nan 8.270 nan 0.000 0.524 168 R N 1.651 122.148 120.500 -0.006 0.000 2.488 168 R HA 0.246 4.586 4.340 0.001 0.000 0.306 168 R C -1.302 174.992 176.300 -0.010 0.000 1.271 168 R CA 0.716 56.807 56.100 -0.016 0.000 1.022 168 R CB -1.144 29.146 30.300 -0.016 0.000 1.054 168 R HN 0.456 nan 8.270 nan 0.000 0.500 169 C N 0.842 120.133 119.300 -0.016 0.000 3.113 169 C HA 0.278 4.739 4.460 0.001 0.000 0.376 169 C C 0.200 175.177 174.990 -0.022 0.000 1.077 169 C CA -1.107 57.912 59.018 0.001 0.000 1.253 169 C CB 1.001 28.762 27.740 0.035 0.000 1.637 169 C HN 0.754 nan 8.230 nan 0.000 0.535 170 T N 2.053 116.604 114.554 -0.007 0.000 2.866 170 T HA 0.253 4.604 4.350 0.001 0.000 0.293 170 T C 0.154 174.848 174.700 -0.010 0.000 1.005 170 T CA 0.571 62.664 62.100 -0.012 0.000 1.162 170 T CB -0.671 68.207 68.868 0.017 0.000 0.968 170 T HN 0.971 nan 8.240 nan 0.000 0.530 171 C N 7.579 126.838 119.300 -0.068 0.000 2.271 171 C HA 0.510 4.970 4.460 0.001 0.000 0.323 171 C C 0.372 175.431 174.990 0.114 0.000 1.245 171 C CA -1.086 57.898 59.018 -0.056 0.000 1.548 171 C CB -0.592 26.932 27.740 -0.359 0.000 2.214 171 C HN 0.818 nan 8.230 nan 0.000 0.477 172 L N 5.073 126.410 121.223 0.190 0.000 2.334 172 L HA 0.384 4.724 4.340 0.001 0.000 0.277 172 L C -2.151 174.865 176.870 0.244 0.000 1.075 172 L CA -1.626 53.345 54.840 0.219 0.000 0.804 172 L CB 0.876 43.046 42.059 0.185 0.000 1.174 172 L HN 0.280 nan 8.230 nan 0.000 0.438 173 P HA 0.097 nan 4.420 nan 0.000 0.266 173 P C -1.023 176.179 177.300 -0.164 0.000 1.195 173 P CA 0.240 63.250 63.100 -0.150 0.000 0.768 173 P CB 0.482 32.150 31.700 -0.054 0.000 0.838 174 L N 3.677 124.681 121.223 -0.364 0.000 2.406 174 L HA 0.356 4.696 4.340 0.001 0.000 0.272 174 L C 0.765 177.491 176.870 -0.241 0.000 0.980 174 L CA -0.447 54.334 54.840 -0.098 0.000 0.831 174 L CB 1.801 43.915 42.059 0.091 0.000 1.253 174 L HN 0.595 nan 8.230 nan 0.000 0.406 175 H N 0.590 119.679 119.070 0.031 0.000 3.440 175 H HA 0.254 4.810 4.556 0.001 0.000 0.259 175 H C 0.215 175.172 175.328 -0.619 0.000 1.120 175 H CA 0.294 56.149 56.048 -0.321 0.000 1.191 175 H CB 1.601 31.237 29.762 -0.209 0.000 1.537 175 H HN 0.641 nan 8.280 nan 0.000 0.547 176 S N -0.598 115.045 115.700 -0.094 0.000 2.636 176 S HA 0.132 4.603 4.470 0.001 0.000 0.268 176 S C 0.428 175.176 174.600 0.245 0.000 1.159 176 S CA -0.796 57.400 58.200 -0.006 0.000 0.815 176 S CB 2.384 65.557 63.200 -0.045 0.000 1.130 176 S HN -0.146 nan 8.310 nan 0.000 0.471 177 Q N 0.452 120.375 119.800 0.206 0.000 2.181 177 Q HA -0.057 4.283 4.340 0.001 0.000 0.205 177 Q C 2.409 178.499 176.000 0.151 0.000 0.980 177 Q CA 2.024 57.928 55.803 0.168 0.000 0.862 177 Q CB -1.022 27.780 28.738 0.108 0.000 0.905 177 Q HN 0.880 nan 8.270 nan 0.000 0.429 178 A N 1.630 124.516 122.820 0.110 0.000 1.908 178 A HA -0.215 4.105 4.320 0.001 0.000 0.218 178 A C 1.769 179.452 177.584 0.166 0.000 1.181 178 A CA 1.822 53.916 52.037 0.096 0.000 0.627 178 A CB -0.406 18.612 19.000 0.029 0.000 0.818 178 A HN 0.259 nan 8.150 nan 0.000 0.445 179 D N -0.495 120.002 120.400 0.161 0.000 2.144 179 D HA -0.126 4.514 4.640 0.001 0.000 0.199 179 D C 1.859 178.292 176.300 0.222 0.000 0.984 179 D CA 1.357 55.473 54.000 0.194 0.000 0.834 179 D CB -0.367 40.531 40.800 0.164 0.000 0.955 179 D HN 0.384 nan 8.370 nan 0.000 0.465 180 L N 0.922 122.256 121.223 0.185 0.000 2.046 180 L HA -0.166 4.174 4.340 0.001 0.000 0.208 180 L C 2.240 179.195 176.870 0.141 0.000 1.077 180 L CA 1.781 56.698 54.840 0.129 0.000 0.747 180 L CB -0.790 41.317 42.059 0.080 0.000 0.896 180 L HN 0.113 nan 8.230 nan 0.000 0.432 181 H N -1.434 117.690 119.070 0.090 0.000 2.352 181 H HA -0.252 4.305 4.556 0.001 0.000 0.299 181 H C 2.212 177.609 175.328 0.116 0.000 1.097 181 H CA 2.209 58.308 56.048 0.084 0.000 1.311 181 H CB -0.090 29.717 29.762 0.075 0.000 1.377 181 H HN 0.670 nan 8.280 nan 0.000 0.504 182 H N 0.943 120.164 119.070 0.251 0.000 2.293 182 H HA -0.119 4.438 4.556 0.001 0.000 0.300 182 H C 2.520 177.919 175.328 0.117 0.000 1.082 182 H CA 2.482 58.641 56.048 0.184 0.000 1.308 182 H CB -0.575 29.270 29.762 0.139 0.000 1.375 182 H HN 0.455 nan 8.280 nan 0.000 0.495 183 I N -0.971 119.592 120.570 -0.011 0.000 2.286 183 I HA -0.151 4.020 4.170 0.001 0.000 0.248 183 I C 2.030 178.183 176.117 0.060 0.000 1.115 183 I CA 1.516 62.793 61.300 -0.039 0.000 1.392 183 I CB -0.636 37.422 38.000 0.098 0.000 1.065 183 I HN 0.248 nan 8.210 nan 0.000 0.418 184 L N 0.425 121.680 121.223 0.053 0.000 2.109 184 L HA -0.107 4.233 4.340 0.001 0.000 0.207 184 L C 2.774 179.663 176.870 0.032 0.000 1.086 184 L CA 1.755 56.659 54.840 0.106 0.000 0.760 184 L CB -0.672 41.369 42.059 -0.031 0.000 0.910 184 L HN 0.440 nan 8.230 nan 0.000 0.437 185 E N 0.517 120.661 120.200 -0.094 0.000 2.047 185 E HA -0.258 4.093 4.350 0.001 0.000 0.191 185 E C 2.234 178.778 176.600 -0.093 0.000 0.987 185 E CA 1.020 57.363 56.400 -0.095 0.000 0.799 185 E CB 0.033 29.705 29.700 -0.047 0.000 0.752 185 E HN 0.268 nan 8.360 nan 0.000 0.449 186 L N 0.599 121.724 121.223 -0.162 0.000 2.017 186 L HA -0.037 4.303 4.340 0.001 0.000 0.208 186 L C 2.261 179.013 176.870 -0.197 0.000 1.073 186 L CA 2.515 57.237 54.840 -0.197 0.000 0.745 186 L CB -0.970 40.885 42.059 -0.340 0.000 0.894 186 L HN 0.201 nan 8.230 nan 0.000 0.432 187 G N -1.973 106.705 108.800 -0.204 0.000 2.422 187 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 187 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 187 G C 1.431 176.013 174.900 -0.530 0.000 1.146 187 G CA 1.159 45.951 45.100 -0.513 0.000 0.769 187 G HN 0.449 nan 8.290 nan 0.000 0.547 188 T N 0.625 115.033 114.554 -0.243 0.000 2.746 188 T HA -0.071 4.280 4.350 0.001 0.000 0.267 188 T C 2.486 177.093 174.700 -0.153 0.000 1.039 188 T CA 1.044 63.053 62.100 -0.151 0.000 1.142 188 T CB -0.119 68.728 68.868 -0.036 0.000 0.866 188 T HN 0.263 nan 8.240 nan 0.000 0.444 189 R N 1.332 121.750 120.500 -0.136 0.000 2.075 189 R HA 0.035 4.375 4.340 0.001 0.000 0.232 189 R C 1.756 177.977 176.300 -0.131 0.000 1.126 189 R CA 1.064 57.102 56.100 -0.104 0.000 0.963 189 R CB -0.284 29.972 30.300 -0.074 0.000 0.858 189 R HN 0.335 nan 8.270 nan 0.000 0.435 190 N N 1.140 119.718 118.700 -0.204 0.000 2.515 190 N HA -0.058 4.682 4.740 0.001 0.000 0.191 190 N C 0.182 175.477 175.510 -0.358 0.000 1.182 190 N CA 0.309 53.191 53.050 -0.281 0.000 0.879 190 N CB 0.074 38.365 38.487 -0.328 0.000 0.984 190 N HN 0.156 nan 8.380 nan 0.000 0.453 191 R N 1.665 121.998 120.500 -0.277 0.000 2.349 191 R HA 0.191 4.532 4.340 0.001 0.000 0.299 191 R C 0.499 176.691 176.300 -0.181 0.000 1.027 191 R CA -0.629 55.309 56.100 -0.270 0.000 0.958 191 R CB 1.054 31.198 30.300 -0.260 0.000 1.047 191 R HN 0.150 nan 8.270 nan 0.000 0.468 204 R N 1.574 122.030 120.500 -0.074 0.000 2.599 204 R HA 0.713 5.053 4.340 0.001 0.000 0.295 204 R C -0.590 175.625 176.300 -0.141 0.000 0.963 204 R CA -0.547 55.481 56.100 -0.120 0.000 0.883 204 R CB 1.738 31.938 30.300 -0.165 0.000 1.171 204 R HN 0.257 nan 8.270 nan 0.000 0.450 205 S N 2.762 118.361 115.700 -0.169 0.000 2.756 205 S HA 0.377 4.847 4.470 0.001 0.000 0.303 205 S C -0.933 173.561 174.600 -0.177 0.000 1.135 205 S CA -0.713 57.446 58.200 -0.068 0.000 1.066 205 S CB 0.226 63.469 63.200 0.071 0.000 1.008 205 S HN 0.474 nan 8.310 nan 0.000 0.482 206 H N 2.353 121.519 119.070 0.161 0.000 2.472 206 H HA 0.693 5.250 4.556 0.001 0.000 0.335 206 H C 0.182 175.610 175.328 0.166 0.000 1.136 206 H CA -0.496 55.633 56.048 0.134 0.000 1.264 206 H CB 1.722 31.549 29.762 0.109 0.000 1.486 206 H HN 0.705 nan 8.280 nan 0.000 0.517 207 A N 2.946 125.930 122.820 0.274 0.000 2.355 207 A HA 0.629 4.950 4.320 0.001 0.000 0.317 207 A C -0.454 177.221 177.584 0.152 0.000 1.094 207 A CA -0.685 51.519 52.037 0.279 0.000 0.764 207 A CB 0.723 19.905 19.000 0.304 0.000 1.230 207 A HN 0.648 nan 8.150 nan 0.000 0.448 208 I N 2.809 123.461 120.570 0.137 0.000 2.493 208 I HA 0.268 4.439 4.170 0.001 0.000 0.279 208 I C -0.953 175.119 176.117 -0.075 0.000 1.045 208 I CA -0.536 60.780 61.300 0.026 0.000 1.106 208 I CB 1.855 39.897 38.000 0.070 0.000 1.216 208 I HN 0.294 nan 8.210 nan 0.000 0.459 209 V N 4.872 124.641 119.914 -0.241 0.000 2.370 209 V HA 0.428 4.548 4.120 0.001 0.000 0.279 209 V C 0.224 176.218 176.094 -0.166 0.000 1.029 209 V CA -0.169 61.939 62.300 -0.320 0.000 0.870 209 V CB 1.679 33.188 31.823 -0.524 0.000 0.984 209 V HN 0.648 nan 8.190 nan 0.000 0.451 210 T N 6.414 120.911 114.554 -0.094 0.000 2.792 210 T HA 0.581 4.931 4.350 0.001 0.000 0.280 210 T C -0.167 174.446 174.700 -0.146 0.000 0.990 210 T CA -0.208 61.795 62.100 -0.163 0.000 0.960 210 T CB 1.094 69.811 68.868 -0.252 0.000 0.939 210 T HN 0.373 nan 8.240 nan 0.000 0.439 211 I N 4.461 124.927 120.570 -0.172 0.000 2.312 211 I HA 0.229 4.400 4.170 0.001 0.000 0.291 211 I C 0.368 176.420 176.117 -0.108 0.000 1.031 211 I CA -0.610 60.640 61.300 -0.083 0.000 1.293 211 I CB 0.441 38.376 38.000 -0.109 0.000 1.403 211 I HN 0.499 nan 8.210 nan 0.000 0.484 212 H N 5.941 125.078 119.070 0.111 0.000 2.467 212 H HA 0.376 4.933 4.556 0.001 0.000 0.326 212 H C -0.685 174.753 175.328 0.184 0.000 1.094 212 H CA -0.633 55.530 56.048 0.191 0.000 1.253 212 H CB 2.327 32.217 29.762 0.213 0.000 1.439 212 H HN 0.215 nan 8.280 nan 0.000 0.479 213 V N 5.108 125.192 119.914 0.284 0.000 2.334 213 V HA 0.200 4.320 4.120 0.001 0.000 0.281 213 V C -0.007 176.227 176.094 0.233 0.000 1.016 213 V CA -0.595 61.826 62.300 0.203 0.000 0.832 213 V CB 1.035 32.929 31.823 0.120 0.000 0.999 213 V HN 0.629 nan 8.190 nan 0.000 0.439 214 K N 3.169 123.693 120.400 0.206 0.000 2.270 214 K HA 0.771 5.092 4.320 0.001 0.000 0.255 214 K C -0.263 176.419 176.600 0.136 0.000 0.936 214 K CA -0.397 55.970 56.287 0.134 0.000 0.809 214 K CB 2.358 34.879 32.500 0.034 0.000 1.131 214 K HN 0.771 nan 8.250 nan 0.000 0.427 215 S N 0.516 116.288 115.700 0.120 0.000 2.704 215 S HA 0.289 4.759 4.470 0.001 0.000 0.296 215 S C 0.785 175.422 174.600 0.061 0.000 1.138 215 S CA -0.874 57.388 58.200 0.102 0.000 0.875 215 S CB 1.837 65.115 63.200 0.130 0.000 1.151 215 S HN 0.703 nan 8.310 nan 0.000 0.500 216 K N -0.117 120.307 120.400 0.039 0.000 2.152 216 K HA -0.109 4.212 4.320 0.001 0.000 0.206 216 K C 1.524 178.110 176.600 -0.023 0.000 1.048 216 K CA 2.046 58.337 56.287 0.008 0.000 0.933 216 K CB -0.501 32.002 32.500 0.005 0.000 0.721 216 K HN 0.838 nan 8.250 nan 0.000 0.447 217 T N -2.960 111.564 114.554 -0.051 0.000 3.003 217 T HA 0.150 4.501 4.350 0.001 0.000 0.261 217 T C 0.205 174.739 174.700 -0.277 0.000 1.003 217 T CA -0.601 61.397 62.100 -0.171 0.000 0.917 217 T CB 0.122 68.835 68.868 -0.258 0.000 1.084 217 T HN 0.012 nan 8.240 nan 0.000 0.522 218 H N 0.640 119.734 119.070 0.039 0.000 2.821 218 H HA 0.537 5.093 4.556 0.001 0.000 0.373 218 H C -1.511 173.895 175.328 0.131 0.000 1.165 218 H CA -0.666 55.416 56.048 0.058 0.000 1.154 218 H CB 1.865 31.644 29.762 0.030 0.000 1.765 218 H HN 0.436 nan 8.280 nan 0.000 0.549 219 H N 1.121 120.295 119.070 0.174 0.000 3.181 219 H HA 0.352 4.908 4.556 0.001 0.000 0.331 219 H C -1.245 174.135 175.328 0.086 0.000 0.988 219 H CA -0.519 55.598 56.048 0.115 0.000 1.449 219 H CB 0.910 30.722 29.762 0.083 0.000 1.749 219 H HN 0.656 nan 8.280 nan 0.000 0.501 220 S N 4.821 120.679 115.700 0.263 0.000 2.532 220 S HA 0.684 5.155 4.470 0.001 0.000 0.301 220 S C -0.503 174.144 174.600 0.079 0.000 1.083 220 S CA -1.099 57.142 58.200 0.068 0.000 1.025 220 S CB 2.664 65.885 63.200 0.036 0.000 1.056 220 S HN 0.700 nan 8.310 nan 0.000 0.494 221 R N 0.750 121.221 120.500 -0.048 0.000 2.670 221 R HA 0.572 4.912 4.340 0.001 0.000 0.289 221 R C -1.081 175.156 176.300 -0.106 0.000 0.965 221 R CA -0.673 55.350 56.100 -0.127 0.000 0.899 221 R CB 2.006 32.173 30.300 -0.222 0.000 1.173 221 R HN 0.776 nan 8.270 nan 0.000 0.456 222 M N 2.955 122.471 119.600 -0.140 0.000 2.027 222 M HA 0.344 4.825 4.480 0.001 0.000 0.329 222 M C -1.379 174.842 176.300 -0.132 0.000 0.971 222 M CA -0.470 54.767 55.300 -0.104 0.000 0.933 222 M CB 0.912 33.459 32.600 -0.088 0.000 1.392 222 M HN 0.424 nan 8.290 nan 0.000 0.394 223 N N 5.839 124.471 118.700 -0.113 0.000 2.408 223 N HA 0.277 5.017 4.740 0.001 0.000 0.257 223 N C -1.013 174.443 175.510 -0.090 0.000 1.064 223 N CA -0.121 52.865 53.050 -0.108 0.000 0.952 223 N CB 1.287 39.721 38.487 -0.088 0.000 1.093 223 N HN 0.614 nan 8.380 nan 0.000 0.490 224 I N 3.354 123.864 120.570 -0.100 0.000 2.306 224 I HA 0.221 4.392 4.170 0.001 0.000 0.288 224 I C 0.018 176.088 176.117 -0.079 0.000 1.036 224 I CA -0.651 60.596 61.300 -0.089 0.000 1.221 224 I CB 0.724 38.656 38.000 -0.113 0.000 1.385 224 I HN 0.030 nan 8.210 nan 0.000 0.472 225 V N 5.543 125.429 119.914 -0.047 0.000 2.398 225 V HA 0.356 4.476 4.120 0.001 0.000 0.286 225 V C -0.140 175.969 176.094 0.023 0.000 1.026 225 V CA -0.544 61.748 62.300 -0.013 0.000 0.868 225 V CB 2.163 33.975 31.823 -0.018 0.000 0.982 225 V HN 0.585 nan 8.190 nan 0.000 0.443 226 D N 4.616 125.048 120.400 0.054 0.000 2.446 226 D HA 0.405 5.045 4.640 0.001 0.000 0.251 226 D C -0.314 176.080 176.300 0.157 0.000 1.137 226 D CA -0.274 53.777 54.000 0.086 0.000 0.890 226 D CB 0.756 41.592 40.800 0.060 0.000 1.071 226 D HN 0.387 nan 8.370 nan 0.000 0.528 227 L N 1.686 123.020 121.223 0.185 0.000 2.453 227 L HA 0.535 4.876 4.340 0.001 0.000 0.261 227 L C 1.308 178.372 176.870 0.322 0.000 1.179 227 L CA -0.872 54.169 54.840 0.334 0.000 0.813 227 L CB 0.795 42.971 42.059 0.196 0.000 1.110 227 L HN 0.353 nan 8.230 nan 0.000 0.466 228 A N 1.208 124.277 122.820 0.414 0.000 2.310 228 A HA 0.452 4.773 4.320 0.001 0.000 0.260 228 A C 0.613 178.274 177.584 0.129 0.000 1.112 228 A CA 0.136 52.231 52.037 0.096 0.000 0.804 228 A CB -0.152 18.740 19.000 -0.180 0.000 1.081 228 A HN 0.809 nan 8.150 nan 0.000 0.499 229 G N -0.562 108.280 108.800 0.069 0.000 2.353 229 G HA2 0.329 4.289 3.960 0.001 0.000 0.239 229 G HA3 0.329 4.289 3.960 0.001 0.000 0.239 229 G C 0.946 175.890 174.900 0.074 0.000 1.295 229 G CA 0.414 45.552 45.100 0.063 0.000 0.884 229 G HN 1.363 nan 8.290 nan 0.000 0.537 230 S N 0.682 116.424 115.700 0.070 0.000 2.558 230 S HA 0.021 4.492 4.470 0.001 0.000 0.217 230 S C 0.937 175.560 174.600 0.039 0.000 0.975 230 S CA 0.192 58.428 58.200 0.060 0.000 0.912 230 S CB -0.098 63.146 63.200 0.073 0.000 0.776 230 S HN 0.806 nan 8.310 nan 0.000 0.526 231 E N 1.972 122.193 120.200 0.034 0.000 2.404 231 E HA 0.368 4.719 4.350 0.001 0.000 0.261 231 E C 0.550 177.164 176.600 0.023 0.000 1.074 231 E CA -0.023 56.393 56.400 0.026 0.000 0.917 231 E CB 0.337 30.049 29.700 0.021 0.000 0.965 231 E HN 0.223 nan 8.360 nan 0.000 0.433 232 G N 1.026 109.838 108.800 0.020 0.000 2.543 232 G HA2 0.466 4.427 3.960 0.001 0.000 0.267 232 G HA3 0.466 4.427 3.960 0.001 0.000 0.267 232 G C -0.113 174.796 174.900 0.014 0.000 1.406 232 G CA -0.159 44.951 45.100 0.017 0.000 1.048 232 G HN 0.610 nan 8.290 nan 0.000 0.548 248 N N 2.193 120.899 118.700 0.011 0.000 2.937 248 N HA -0.212 4.529 4.740 0.001 0.000 0.248 248 N C 0.783 176.302 175.510 0.014 0.000 1.069 248 N CA 1.342 54.399 53.050 0.011 0.000 0.822 248 N CB -0.832 37.662 38.487 0.011 0.000 1.122 248 N HN 1.400 nan 8.380 nan 0.000 0.554 249 I N -2.350 118.235 120.570 0.025 0.000 4.788 249 I HA -0.378 3.792 4.170 0.001 0.000 0.041 249 I C -0.374 175.777 176.117 0.056 0.000 0.631 249 I CA 2.018 63.344 61.300 0.044 0.000 0.589 249 I CB -1.225 36.794 38.000 0.031 0.000 0.571 249 I HN 0.231 nan 8.210 nan 0.000 0.153 250 N N 2.151 120.856 118.700 0.008 0.000 2.371 250 N HA 0.480 5.221 4.740 0.001 0.000 0.243 250 N C 0.591 176.076 175.510 -0.042 0.000 1.287 250 N CA 1.030 54.048 53.050 -0.053 0.000 0.911 250 N CB 1.764 40.188 38.487 -0.105 0.000 1.142 250 N HN 0.775 nan 8.380 nan 0.000 0.451 251 L N -1.729 119.450 121.223 -0.073 0.000 1.455 251 L HA -0.048 4.293 4.340 0.001 0.000 0.482 251 L C 1.231 178.077 176.870 -0.040 0.000 0.840 251 L CA 1.500 56.320 54.840 -0.033 0.000 2.502 251 L CB -1.232 40.822 42.059 -0.008 0.000 1.274 251 L HN 0.562 nan 8.230 nan 0.000 0.587 252 G N 1.519 110.269 108.800 -0.083 0.000 2.942 252 G HA2 -0.204 3.757 3.960 0.001 0.000 0.199 252 G HA3 -0.204 3.757 3.960 0.001 0.000 0.199 252 G C 1.198 176.069 174.900 -0.048 0.000 1.440 252 G CA 2.071 47.116 45.100 -0.091 0.000 0.815 252 G HN 0.551 nan 8.290 nan 0.000 0.675 253 L N 0.262 121.434 121.223 -0.086 0.000 2.113 253 L HA -0.308 4.032 4.340 0.001 0.000 0.237 253 L C 2.895 179.857 176.870 0.154 0.000 1.113 253 L CA 1.814 56.667 54.840 0.022 0.000 0.837 253 L CB -1.376 40.484 42.059 -0.330 0.000 0.929 253 L HN 0.270 nan 8.230 nan 0.000 0.449 254 L N -0.573 120.659 121.223 0.015 0.000 1.987 254 L HA -0.380 3.960 4.340 0.001 0.000 0.230 254 L C 2.766 179.705 176.870 0.115 0.000 1.089 254 L CA 2.170 57.099 54.840 0.149 0.000 0.802 254 L CB -0.670 41.411 42.059 0.037 0.000 0.905 254 L HN 0.389 nan 8.230 nan 0.000 0.441 255 S N -0.339 115.394 115.700 0.055 0.000 2.407 255 S HA -0.214 4.256 4.470 0.001 0.000 0.235 255 S C 1.777 176.414 174.600 0.061 0.000 1.036 255 S CA 1.521 59.748 58.200 0.045 0.000 1.013 255 S CB -0.415 62.803 63.200 0.030 0.000 0.820 255 S HN 0.322 nan 8.310 nan 0.000 0.476 256 I N 1.633 122.265 120.570 0.103 0.000 2.252 256 I HA -0.186 3.985 4.170 0.001 0.000 0.245 256 I C 2.105 178.300 176.117 0.130 0.000 1.102 256 I CA 0.902 62.284 61.300 0.137 0.000 1.385 256 I CB -0.403 37.731 38.000 0.224 0.000 1.064 256 I HN 0.231 nan 8.210 nan 0.000 0.414 257 N N 1.156 119.940 118.700 0.139 0.000 2.166 257 N HA -0.147 4.594 4.740 0.001 0.000 0.186 257 N C 1.713 177.220 175.510 -0.005 0.000 1.019 257 N CA 1.174 54.245 53.050 0.034 0.000 0.856 257 N CB -0.159 38.306 38.487 -0.038 0.000 0.993 257 N HN 0.335 nan 8.380 nan 0.000 0.426 258 K N 0.219 120.623 120.400 0.007 0.000 2.057 258 K HA -0.026 4.294 4.320 0.001 0.000 0.207 258 K C 1.921 178.479 176.600 -0.070 0.000 1.049 258 K CA 0.789 57.062 56.287 -0.022 0.000 0.931 258 K CB -0.172 32.325 32.500 -0.005 0.000 0.714 258 K HN -0.023 nan 8.250 nan 0.000 0.440 259 V N 1.189 121.063 119.914 -0.067 0.000 2.295 259 V HA -0.226 3.895 4.120 0.001 0.000 0.246 259 V C 2.311 178.354 176.094 -0.086 0.000 1.049 259 V CA 1.513 63.735 62.300 -0.130 0.000 1.024 259 V CB -0.325 31.444 31.823 -0.090 0.000 0.648 259 V HN 0.079 nan 8.190 nan 0.000 0.447 260 V N -0.489 119.406 119.914 -0.032 0.000 2.332 260 V HA -0.351 3.769 4.120 0.001 0.000 0.248 260 V C 2.331 178.433 176.094 0.013 0.000 1.055 260 V CA 2.469 64.756 62.300 -0.022 0.000 1.038 260 V CB -0.620 31.146 31.823 -0.095 0.000 0.651 260 V HN 0.464 nan 8.190 nan 0.000 0.450 261 M N -0.403 119.166 119.600 -0.052 0.000 2.099 261 M HA -0.135 4.346 4.480 0.001 0.000 0.262 261 M C 2.480 178.635 176.300 -0.242 0.000 1.067 261 M CA 1.851 57.104 55.300 -0.079 0.000 1.124 261 M CB -0.533 32.021 32.600 -0.076 0.000 1.353 261 M HN 0.290 nan 8.290 nan 0.000 0.410 262 S N 0.612 116.094 115.700 -0.363 0.000 2.387 262 S HA -0.150 4.321 4.470 0.001 0.000 0.230 262 S C 1.845 176.202 174.600 -0.405 0.000 1.035 262 S CA 1.421 59.219 58.200 -0.670 0.000 1.014 262 S CB -0.310 62.668 63.200 -0.369 0.000 0.836 262 S HN 0.416 nan 8.310 nan 0.000 0.466 263 M N 0.858 120.344 119.600 -0.190 0.000 2.156 263 M HA -0.041 4.440 4.480 0.001 0.000 0.264 263 M C 2.549 178.778 176.300 -0.117 0.000 1.067 263 M CA 1.347 56.589 55.300 -0.096 0.000 1.131 263 M CB -0.551 32.056 32.600 0.012 0.000 1.368 263 M HN 0.388 nan 8.290 nan 0.000 0.416 264 A N 0.553 123.318 122.820 -0.092 0.000 1.865 264 A HA -0.075 4.246 4.320 0.001 0.000 0.217 264 A C 2.264 179.790 177.584 -0.098 0.000 1.191 264 A CA 2.032 53.984 52.037 -0.140 0.000 0.623 264 A CB -1.041 17.975 19.000 0.027 0.000 0.826 264 A HN 0.501 nan 8.150 nan 0.000 0.444 265 A N -1.296 121.469 122.820 -0.091 0.000 2.206 265 A HA 0.400 4.721 4.320 0.001 0.000 0.211 265 A C 1.619 179.244 177.584 0.068 0.000 1.158 265 A CA 1.115 53.158 52.037 0.009 0.000 0.761 265 A CB -1.287 17.782 19.000 0.115 0.000 0.801 265 A HN 2.054 nan 8.150 nan 0.000 0.473 266 G N -0.240 108.548 108.800 -0.020 0.000 2.374 266 G HA2 -0.277 3.683 3.960 0.001 0.000 0.289 266 G HA3 -0.277 3.683 3.960 0.001 0.000 0.289 266 G C 0.142 175.126 174.900 0.141 0.000 1.004 266 G CA 0.557 45.671 45.100 0.024 0.000 1.292 266 G HN 0.846 nan 8.290 nan 0.000 0.502 267 H N -0.149 118.906 119.070 -0.026 0.000 2.556 267 H HA 0.058 4.615 4.556 0.001 0.000 0.268 267 H C 1.814 177.130 175.328 -0.021 0.000 0.996 267 H CA 0.241 56.274 56.048 -0.024 0.000 1.157 267 H CB 0.294 30.037 29.762 -0.032 0.000 1.355 267 H HN 0.547 nan 8.280 nan 0.000 0.597 268 T N 0.759 115.371 114.554 0.097 0.000 3.830 268 T HA -0.178 4.172 4.350 0.001 0.000 0.351 268 T C -0.405 174.325 174.700 0.050 0.000 0.758 268 T CA 0.769 62.901 62.100 0.054 0.000 1.857 268 T CB -1.459 67.433 68.868 0.040 0.000 1.864 268 T HN 0.182 nan 8.240 nan 0.000 0.772 269 V N 0.386 120.334 119.914 0.056 0.000 2.781 269 V HA 0.346 4.467 4.120 0.001 0.000 0.289 269 V C -0.199 175.885 176.094 -0.017 0.000 1.275 269 V CA -1.002 61.316 62.300 0.030 0.000 0.936 269 V CB 1.785 33.628 31.823 0.033 0.000 1.074 269 V HN 0.363 nan 8.190 nan 0.000 0.444 270 I N 6.529 127.034 120.570 -0.109 0.000 2.342 270 I HA 0.345 4.515 4.170 0.001 0.000 0.291 270 I C -1.526 174.389 176.117 -0.337 0.000 1.010 270 I CA -1.730 59.362 61.300 -0.346 0.000 1.308 270 I CB 2.065 39.601 38.000 -0.773 0.000 1.400 270 I HN 0.445 nan 8.210 nan 0.000 0.488 271 P HA -0.012 nan 4.420 nan 0.000 0.238 271 P C 0.418 177.667 177.300 -0.085 0.000 1.714 271 P CA 0.285 63.317 63.100 -0.114 0.000 0.908 271 P CB -0.280 31.384 31.700 -0.060 0.000 1.893 272 Y N 0.926 121.236 120.300 0.017 0.000 2.224 272 Y HA -0.121 4.430 4.550 0.001 0.000 0.289 272 Y C 2.451 178.356 175.900 0.009 0.000 1.146 272 Y CA 0.835 58.942 58.100 0.011 0.000 1.182 272 Y CB -0.278 38.187 38.460 0.009 0.000 0.983 272 Y HN 0.048 nan 8.280 nan 0.000 0.524 273 R N 0.334 120.932 120.500 0.163 0.000 2.328 273 R HA -0.088 4.252 4.340 0.001 0.000 0.200 273 R C 0.690 177.027 176.300 0.060 0.000 0.983 273 R CA 0.511 56.668 56.100 0.094 0.000 1.062 273 R CB -0.195 30.149 30.300 0.073 0.000 0.956 273 R HN 0.339 nan 8.270 nan 0.000 0.479 274 D N 0.586 121.018 120.400 0.054 0.000 2.263 274 D HA -0.068 4.572 4.640 0.001 0.000 0.208 274 D C 0.406 176.726 176.300 0.033 0.000 0.971 274 D CA 1.007 55.027 54.000 0.035 0.000 0.867 274 D CB 0.247 41.062 40.800 0.024 0.000 0.929 274 D HN 0.212 nan 8.370 nan 0.000 0.492 275 S N -2.697 113.027 115.700 0.041 0.000 2.567 275 S HA 0.259 4.730 4.470 0.001 0.000 0.270 275 S C 0.630 175.251 174.600 0.036 0.000 1.152 275 S CA -0.805 57.414 58.200 0.031 0.000 0.835 275 S CB 1.325 64.535 63.200 0.016 0.000 1.115 275 S HN -0.210 nan 8.310 nan 0.000 0.459 276 V N 1.389 121.321 119.914 0.029 0.000 2.407 276 V HA -0.095 4.026 4.120 0.001 0.000 0.248 276 V C 2.358 178.468 176.094 0.027 0.000 1.055 276 V CA 1.989 64.307 62.300 0.029 0.000 1.049 276 V CB -0.963 30.883 31.823 0.038 0.000 0.662 276 V HN 0.802 nan 8.190 nan 0.000 0.455 277 L N 1.225 122.455 121.223 0.012 0.000 2.012 277 L HA -0.182 4.159 4.340 0.001 0.000 0.210 277 L C 2.692 179.573 176.870 0.018 0.000 1.073 277 L CA 2.891 57.728 54.840 -0.006 0.000 0.748 277 L CB -1.039 40.979 42.059 -0.068 0.000 0.891 277 L HN 0.590 nan 8.230 nan 0.000 0.431 278 T N -5.693 108.890 114.554 0.048 0.000 3.035 278 T HA -0.071 4.279 4.350 0.001 0.000 0.268 278 T C 1.646 176.419 174.700 0.121 0.000 1.109 278 T CA 1.283 63.450 62.100 0.112 0.000 1.119 278 T CB -0.698 68.262 68.868 0.154 0.000 0.900 278 T HN 0.329 nan 8.240 nan 0.000 0.503 279 T N 1.762 116.356 114.554 0.067 0.000 2.852 279 T HA 0.055 4.406 4.350 0.001 0.000 0.256 279 T C 2.149 176.832 174.700 -0.027 0.000 1.038 279 T CA 0.848 62.962 62.100 0.024 0.000 1.141 279 T CB -0.422 68.463 68.868 0.028 0.000 0.869 279 T HN 0.220 nan 8.240 nan 0.000 0.439 280 V N 1.751 121.661 119.914 -0.006 0.000 2.407 280 V HA -0.030 4.090 4.120 0.001 0.000 0.248 280 V C 1.996 178.075 176.094 -0.025 0.000 1.055 280 V CA 1.410 63.706 62.300 -0.007 0.000 1.049 280 V CB -0.585 31.250 31.823 0.019 0.000 0.662 280 V HN 0.449 nan 8.190 nan 0.000 0.455 281 L N -0.151 121.057 121.223 -0.026 0.000 2.653 281 L HA 0.099 4.440 4.340 0.001 0.000 0.232 281 L C 2.146 178.967 176.870 -0.081 0.000 1.169 281 L CA 0.243 55.060 54.840 -0.039 0.000 0.951 281 L CB -0.422 41.626 42.059 -0.020 0.000 1.181 281 L HN 0.378 nan 8.230 nan 0.000 0.460 282 Q N 1.338 121.035 119.800 -0.172 0.000 2.077 282 Q HA -0.261 4.080 4.340 0.001 0.000 0.206 282 Q C 2.261 178.041 176.000 -0.367 0.000 0.989 282 Q CA 2.227 57.750 55.803 -0.465 0.000 0.853 282 Q CB 0.035 28.395 28.738 -0.630 0.000 0.907 282 Q HN 0.603 nan 8.270 nan 0.000 0.418 283 A N -0.577 122.111 122.820 -0.220 0.000 2.067 283 A HA -0.076 4.245 4.320 0.001 0.000 0.219 283 A C 2.009 179.532 177.584 -0.102 0.000 1.158 283 A CA 1.500 53.445 52.037 -0.154 0.000 0.661 283 A CB -0.093 18.829 19.000 -0.130 0.000 0.801 283 A HN 0.356 nan 8.150 nan 0.000 0.452 284 S N -0.852 114.799 115.700 -0.081 0.000 2.503 284 S HA 0.260 4.730 4.470 0.001 0.000 0.215 284 S C 0.643 175.248 174.600 0.008 0.000 1.003 284 S CA -0.088 58.089 58.200 -0.037 0.000 0.910 284 S CB -0.008 63.164 63.200 -0.045 0.000 0.790 284 S HN 0.451 nan 8.310 nan 0.000 0.514 285 L N 3.417 124.656 121.223 0.027 0.000 2.865 285 L HA 0.281 4.621 4.340 0.001 0.000 0.233 285 L C 0.408 177.379 176.870 0.169 0.000 1.320 285 L CA -0.341 54.570 54.840 0.118 0.000 1.225 285 L CB -0.514 41.685 42.059 0.233 0.000 1.542 285 L HN 0.247 nan 8.230 nan 0.000 0.432 286 T N -2.980 111.635 114.554 0.102 0.000 2.858 286 T HA 0.731 5.081 4.350 0.001 0.000 0.285 286 T C 0.204 174.954 174.700 0.082 0.000 1.052 286 T CA -0.767 61.396 62.100 0.104 0.000 1.009 286 T CB 1.792 70.696 68.868 0.060 0.000 1.241 286 T HN 0.159 nan 8.240 nan 0.000 0.542 287 A N 0.577 123.439 122.820 0.070 0.000 2.561 287 A HA 0.299 4.619 4.320 0.001 0.000 0.234 287 A C 0.844 178.471 177.584 0.073 0.000 1.055 287 A CA 0.162 52.230 52.037 0.051 0.000 0.756 287 A CB -0.975 18.048 19.000 0.038 0.000 0.986 287 A HN 0.976 nan 8.150 nan 0.000 0.505 288 Q N -0.090 119.735 119.800 0.041 0.000 2.435 288 Q HA -0.168 4.173 4.340 0.001 0.000 0.286 288 Q C -0.019 176.070 176.000 0.149 0.000 1.229 288 Q CA 0.927 56.771 55.803 0.067 0.000 0.884 288 Q CB -1.851 27.083 28.738 0.326 0.000 1.245 288 Q HN 0.692 nan 8.270 nan 0.000 0.488 289 S N -0.784 114.933 115.700 0.027 0.000 2.690 289 S HA 0.681 5.152 4.470 0.001 0.000 0.291 289 S C -0.660 173.852 174.600 -0.146 0.000 1.138 289 S CA -0.587 57.658 58.200 0.076 0.000 1.013 289 S CB 0.717 63.970 63.200 0.088 0.000 1.053 289 S HN 0.235 nan 8.310 nan 0.000 0.539 290 Y N 0.922 121.237 120.300 0.024 0.000 2.377 290 Y HA 0.657 5.207 4.550 0.001 0.000 0.339 290 Y C -0.429 175.447 175.900 -0.041 0.000 1.011 290 Y CA -0.891 57.199 58.100 -0.016 0.000 1.093 290 Y CB 1.273 39.712 38.460 -0.035 0.000 1.201 290 Y HN 0.366 nan 8.280 nan 0.000 0.455 291 L N 3.048 124.307 121.223 0.059 0.000 2.376 291 L HA 0.704 5.045 4.340 0.001 0.000 0.275 291 L C -0.911 175.925 176.870 -0.056 0.000 0.987 291 L CA -0.162 54.641 54.840 -0.063 0.000 0.828 291 L CB 1.842 43.823 42.059 -0.129 0.000 1.249 291 L HN 0.602 nan 8.230 nan 0.000 0.409 292 T N 5.450 119.938 114.554 -0.110 0.000 2.840 292 T HA 0.549 4.900 4.350 0.001 0.000 0.287 292 T C -0.769 173.887 174.700 -0.073 0.000 0.991 292 T CA -0.042 62.054 62.100 -0.007 0.000 0.964 292 T CB 0.452 69.355 68.868 0.057 0.000 0.954 292 T HN 0.238 nan 8.240 nan 0.000 0.438 293 F N 2.681 122.701 119.950 0.116 0.000 2.404 293 F HA 0.631 5.158 4.527 0.001 0.000 0.339 293 F C -0.006 175.898 175.800 0.174 0.000 1.105 293 F CA -1.095 57.011 58.000 0.177 0.000 1.087 293 F CB 1.213 40.336 39.000 0.206 0.000 1.143 293 F HN 0.261 nan 8.300 nan 0.000 0.491 294 L N 3.848 125.299 121.223 0.379 0.000 2.388 294 L HA 0.684 5.025 4.340 0.001 0.000 0.267 294 L C -0.576 176.302 176.870 0.013 0.000 0.995 294 L CA -0.620 54.336 54.840 0.193 0.000 0.864 294 L CB 0.685 42.828 42.059 0.139 0.000 1.216 294 L HN 0.618 nan 8.230 nan 0.000 0.430 295 A N 4.598 127.310 122.820 -0.180 0.000 2.309 295 A HA 0.552 4.873 4.320 0.001 0.000 0.290 295 A C -0.240 177.135 177.584 -0.348 0.000 1.206 295 A CA -0.311 51.319 52.037 -0.678 0.000 0.850 295 A CB -0.092 18.552 19.000 -0.594 0.000 1.118 295 A HN 0.776 nan 8.150 nan 0.000 0.523 296 C N 3.784 122.877 119.300 -0.345 0.000 2.319 296 C HA 0.704 5.164 4.460 0.001 0.000 0.335 296 C C 0.292 175.187 174.990 -0.159 0.000 1.274 296 C CA -0.438 58.489 59.018 -0.152 0.000 1.806 296 C CB -0.730 26.960 27.740 -0.083 0.000 2.329 296 C HN 0.751 nan 8.230 nan 0.000 0.524 297 I N 0.377 120.888 120.570 -0.098 0.000 2.730 297 I HA 0.656 4.827 4.170 0.001 0.000 0.298 297 I C -0.219 175.850 176.117 -0.080 0.000 1.089 297 I CA -0.191 61.053 61.300 -0.094 0.000 1.041 297 I CB 1.855 39.795 38.000 -0.101 0.000 1.235 297 I HN 0.475 nan 8.210 nan 0.000 0.423 298 S N 4.199 119.844 115.700 -0.092 0.000 2.565 298 S HA 0.493 4.963 4.470 0.001 0.000 0.274 298 S C -1.596 172.883 174.600 -0.202 0.000 1.309 298 S CA -1.342 56.761 58.200 -0.161 0.000 1.043 298 S CB 0.866 64.018 63.200 -0.079 0.000 0.939 298 S HN 0.704 nan 8.310 nan 0.000 0.504 299 P HA 0.127 nan 4.420 nan 0.000 0.261 299 P C -0.504 176.668 177.300 -0.214 0.000 1.268 299 P CA 0.027 63.003 63.100 -0.207 0.000 0.833 299 P CB -0.014 31.625 31.700 -0.100 0.000 1.231 300 H N 0.558 119.556 119.070 -0.120 0.000 2.610 300 H HA 0.122 4.678 4.556 0.001 0.000 0.336 300 H C 1.318 176.620 175.328 -0.043 0.000 1.087 300 H CA -0.024 55.934 56.048 -0.150 0.000 1.405 300 H CB 1.207 30.848 29.762 -0.202 0.000 1.460 300 H HN -0.027 nan 8.280 nan 0.000 0.538 301 Q N 2.689 122.562 119.800 0.120 0.000 2.135 301 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 301 Q C 2.075 178.111 176.000 0.060 0.000 0.981 301 Q CA 2.120 57.973 55.803 0.083 0.000 0.856 301 Q CB -0.537 28.251 28.738 0.084 0.000 0.902 301 Q HN 0.830 nan 8.270 nan 0.000 0.425 302 C N -0.766 118.565 119.300 0.052 0.000 2.422 302 C HA -0.004 4.456 4.460 0.001 0.000 0.286 302 C C 1.104 176.114 174.990 0.032 0.000 1.412 302 C CA 0.445 59.480 59.018 0.028 0.000 1.786 302 C CB -0.734 27.004 27.740 -0.003 0.000 1.835 302 C HN 0.326 nan 8.230 nan 0.000 0.533 303 D N 0.391 120.821 120.400 0.049 0.000 2.402 303 D HA 0.109 4.750 4.640 0.001 0.000 0.216 303 D C 1.692 178.008 176.300 0.026 0.000 1.128 303 D CA -0.080 53.941 54.000 0.036 0.000 0.833 303 D CB 0.170 40.996 40.800 0.044 0.000 0.971 303 D HN 0.425 nan 8.370 nan 0.000 0.503 304 L N 1.066 122.308 121.223 0.033 0.000 2.021 304 L HA -0.227 4.113 4.340 0.001 0.000 0.215 304 L C 2.193 179.082 176.870 0.031 0.000 1.074 304 L CA 1.751 56.610 54.840 0.032 0.000 0.760 304 L CB -0.806 41.277 42.059 0.040 0.000 0.889 304 L HN -0.068 nan 8.230 nan 0.000 0.433 305 S N -1.234 114.485 115.700 0.032 0.000 2.368 305 S HA -0.173 4.298 4.470 0.001 0.000 0.225 305 S C 1.889 176.508 174.600 0.031 0.000 1.030 305 S CA 1.308 59.529 58.200 0.035 0.000 0.999 305 S CB -0.309 62.910 63.200 0.032 0.000 0.844 305 S HN 0.577 nan 8.310 nan 0.000 0.459 306 E N 0.595 120.808 120.200 0.022 0.000 2.072 306 E HA -0.052 4.298 4.350 0.001 0.000 0.191 306 E C 2.276 178.878 176.600 0.003 0.000 0.985 306 E CA 1.264 57.674 56.400 0.017 0.000 0.801 306 E CB -1.090 28.617 29.700 0.013 0.000 0.750 306 E HN 0.499 nan 8.360 nan 0.000 0.452 307 T N 2.067 116.615 114.554 -0.010 0.000 2.708 307 T HA -0.090 4.260 4.350 0.001 0.000 0.266 307 T C 2.128 176.794 174.700 -0.057 0.000 1.037 307 T CA 0.841 62.914 62.100 -0.045 0.000 1.146 307 T CB -0.270 68.572 68.868 -0.043 0.000 0.865 307 T HN 0.079 nan 8.240 nan 0.000 0.435 308 L N 0.780 122.000 121.223 -0.006 0.000 2.042 308 L HA -0.130 4.210 4.340 0.001 0.000 0.210 308 L C 2.864 179.761 176.870 0.044 0.000 1.076 308 L CA 1.048 55.907 54.840 0.031 0.000 0.749 308 L CB -0.588 41.529 42.059 0.097 0.000 0.893 308 L HN 0.244 nan 8.230 nan 0.000 0.432 309 S N -0.932 114.800 115.700 0.055 0.000 2.368 309 S HA -0.181 4.289 4.470 0.001 0.000 0.225 309 S C 1.995 176.667 174.600 0.121 0.000 1.030 309 S CA 1.857 60.109 58.200 0.087 0.000 0.999 309 S CB -0.301 62.941 63.200 0.070 0.000 0.844 309 S HN 0.444 nan 8.310 nan 0.000 0.459 310 T N 2.736 117.339 114.554 0.082 0.000 2.746 310 T HA 0.055 4.406 4.350 0.001 0.000 0.267 310 T C 1.745 176.513 174.700 0.113 0.000 1.039 310 T CA 0.958 63.146 62.100 0.147 0.000 1.142 310 T CB -0.371 68.472 68.868 -0.041 0.000 0.866 310 T HN 0.246 nan 8.240 nan 0.000 0.444 311 L N 0.199 121.352 121.223 -0.117 0.000 2.109 311 L HA 0.003 4.343 4.340 0.001 0.000 0.207 311 L C 2.846 179.690 176.870 -0.043 0.000 1.086 311 L CA 1.185 55.827 54.840 -0.330 0.000 0.760 311 L CB -0.435 40.946 42.059 -1.130 0.000 0.910 311 L HN 0.119 nan 8.230 nan 0.000 0.437 312 R N -0.644 119.919 120.500 0.105 0.000 2.096 312 R HA -0.189 4.151 4.340 0.001 0.000 0.235 312 R C 2.272 178.677 176.300 0.175 0.000 1.127 312 R CA 1.615 57.872 56.100 0.261 0.000 0.968 312 R CB -0.445 29.989 30.300 0.224 0.000 0.861 312 R HN 0.208 nan 8.270 nan 0.000 0.440 313 F N 0.927 120.901 119.950 0.039 0.000 2.171 313 F HA -0.060 4.467 4.527 0.001 0.000 0.300 313 F C 2.129 177.851 175.800 -0.130 0.000 1.090 313 F CA 1.620 59.583 58.000 -0.063 0.000 1.293 313 F CB -0.568 38.358 39.000 -0.123 0.000 1.013 313 F HN -0.012 nan 8.300 nan 0.000 0.486 314 G N -0.778 107.986 108.800 -0.059 0.000 2.440 314 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 314 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 314 G C 1.637 176.530 174.900 -0.011 0.000 1.154 314 G CA 1.389 46.336 45.100 -0.255 0.000 0.767 314 G HN 0.394 nan 8.290 nan 0.000 0.552 315 T N 1.151 115.870 114.554 0.275 0.000 2.746 315 T HA -0.096 4.255 4.350 0.001 0.000 0.267 315 T C 2.850 177.544 174.700 -0.010 0.000 1.039 315 T CA 1.530 63.788 62.100 0.264 0.000 1.142 315 T CB -0.242 68.795 68.868 0.281 0.000 0.866 315 T HN 0.267 nan 8.240 nan 0.000 0.444 316 S N 1.422 117.020 115.700 -0.170 0.000 2.355 316 S HA -0.003 4.467 4.470 0.001 0.000 0.222 316 S C 2.595 176.968 174.600 -0.379 0.000 1.031 316 S CA 0.944 58.986 58.200 -0.263 0.000 0.993 316 S CB -0.553 62.456 63.200 -0.319 0.000 0.859 316 S HN 0.588 nan 8.310 nan 0.000 0.453 317 A N 1.439 123.852 122.820 -0.678 0.000 1.972 317 A HA -0.111 4.209 4.320 0.001 0.000 0.219 317 A C 1.983 179.380 177.584 -0.312 0.000 1.169 317 A CA 1.859 53.503 52.037 -0.654 0.000 0.635 317 A CB -0.457 17.817 19.000 -1.211 0.000 0.810 317 A HN 0.352 nan 8.150 nan 0.000 0.446 318 K N 0.226 120.507 120.400 -0.197 0.000 2.097 318 K HA 0.040 4.360 4.320 0.001 0.000 0.206 318 K C 1.896 178.472 176.600 -0.040 0.000 1.049 318 K CA 1.567 57.834 56.287 -0.033 0.000 0.933 318 K CB -0.467 32.101 32.500 0.113 0.000 0.717 318 K HN 0.331 nan 8.250 nan 0.000 0.442 319 A N 0.052 122.833 122.820 -0.065 0.000 1.970 319 A HA 0.138 4.458 4.320 0.001 0.000 0.216 319 A C 2.252 179.803 177.584 -0.054 0.000 1.170 319 A CA 1.379 53.388 52.037 -0.047 0.000 0.645 319 A CB -0.697 18.275 19.000 -0.046 0.000 0.816 319 A HN 0.355 nan 8.150 nan 0.000 0.447 320 A N -0.150 122.612 122.820 -0.096 0.000 2.015 320 A HA 0.279 4.599 4.320 0.001 0.000 0.219 320 A C 2.254 179.768 177.584 -0.116 0.000 1.163 320 A CA 1.497 53.479 52.037 -0.091 0.000 0.646 320 A CB -0.683 18.241 19.000 -0.127 0.000 0.806 320 A HN 0.976 nan 8.150 nan 0.000 0.448 321 A N -0.503 122.236 122.820 -0.135 0.000 2.209 321 A HA 0.288 4.608 4.320 0.001 0.000 0.212 321 A C 1.029 178.598 177.584 -0.025 0.000 1.158 321 A CA 0.028 51.948 52.037 -0.194 0.000 0.742 321 A CB -0.513 18.432 19.000 -0.091 0.000 0.790 321 A HN 0.475 nan 8.150 nan 0.000 0.472 322 L N -0.747 120.501 121.223 0.041 0.000 2.482 322 L HA 0.046 4.387 4.340 0.001 0.000 0.273 322 L C 0.979 177.965 176.870 0.194 0.000 1.228 322 L CA 0.315 55.208 54.840 0.088 0.000 0.827 322 L CB 0.025 42.108 42.059 0.041 0.000 1.099 322 L HN 0.582 nan 8.230 nan 0.000 0.494 323 E N -1.483 118.778 120.200 0.101 0.000 3.673 323 E HA -0.250 4.100 4.350 0.001 0.000 0.309 323 E C -0.517 176.061 176.600 -0.036 0.000 0.819 323 E CA 0.722 57.140 56.400 0.030 0.000 1.111 323 E CB -1.020 28.678 29.700 -0.002 0.000 1.561 323 E HN 0.622 nan 8.360 nan 0.000 0.450 324 H N 0.000 119.050 119.070 -0.033 0.000 2.539 324 H HA 0.000 4.556 4.556 0.001 0.000 0.296 324 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 324 H CB 0.000 29.734 29.762 -0.047 0.000 1.292 324 H HN 0.000 nan 8.280 nan 0.000 0.496