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 3dco_1_N 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 0.000 0.000 0.239 5 K C -0.491 176.072 176.600 -0.062 0.000 0.999 5 K CA -0.540 55.586 56.287 -0.269 0.000 0.900 5 K CB 0.534 32.713 32.500 -0.535 0.000 1.111 5 K HN 0.590 nan 8.250 nan 0.000 0.452 6 L N 0.736 122.056 121.223 0.162 0.000 2.464 6 L HA 0.056 4.396 4.340 0.000 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 0.481 42.619 42.059 0.132 0.000 1.102 6 L HN 0.633 nan 8.230 nan 0.000 0.473 7 S N 0.613 116.100 115.700 -0.355 0.000 2.406 7 S HA 0.153 4.624 4.470 0.000 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 0.571 4.891 4.320 0.000 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 -0.123 0.000 0.748 8 A CB 1.064 20.079 19.000 0.025 0.000 1.288 8 A HN 0.024 nan 8.150 nan 0.000 0.396 9 V N 4.083 123.997 119.914 -0.001 0.000 2.376 9 V HA 0.596 4.716 4.120 0.000 0.000 0.287 9 V C -0.414 175.741 176.094 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 4.740 125.335 120.500 0.159 0.000 2.664 10 R HA 0.719 5.059 4.340 0.000 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 32.961 30.300 0.201 0.000 1.146 10 R HN 0.578 nan 8.270 nan 0.000 0.468 11 I N 1.090 121.797 120.570 0.229 0.000 2.466 11 I HA 0.530 4.700 4.170 0.000 0.000 0.289 11 I C -0.413 175.792 176.117 0.147 0.000 1.026 11 I CA -0.813 60.600 61.300 0.187 0.000 1.078 11 I CB 2.156 40.168 38.000 0.019 0.000 1.249 11 I HN 0.578 nan 8.210 nan 0.000 0.429 12 A N 5.867 128.771 122.820 0.142 0.000 2.413 12 A HA 0.924 5.244 4.320 0.000 0.000 0.307 12 A C -1.200 176.399 177.584 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 1.218 121.155 119.914 0.039 0.000 2.656 13 V HA 0.648 4.768 4.120 0.000 0.000 0.307 13 V C -0.087 176.130 176.094 0.205 0.000 1.051 13 V CA -0.626 61.694 62.300 0.032 0.000 0.893 13 V CB 1.794 33.629 31.823 0.019 0.000 0.999 13 V HN 0.926 nan 8.190 nan 0.000 0.426 14 R N 2.750 123.360 120.500 0.184 0.000 2.476 14 R HA 0.411 4.751 4.340 0.000 0.000 0.305 14 R C -0.441 175.952 176.300 0.155 0.000 0.965 14 R CA -0.515 55.740 56.100 0.258 0.000 0.867 14 R CB 1.586 32.020 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 4.629 4.350 0.000 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 31.019 29.700 0.273 0.000 1.029 15 E HN 0.672 nan 8.360 nan 0.000 0.419 16 A N 5.445 128.267 122.820 0.004 0.000 2.346 16 A HA 0.371 4.691 4.320 0.000 0.000 0.252 16 A C -2.269 175.291 177.584 -0.040 0.000 1.089 16 A CA -1.264 50.751 52.037 -0.036 0.000 0.797 16 A CB -0.003 18.954 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 0.398 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 3.545 123.841 120.300 -0.008 0.000 2.316 18 Y HA 0.213 4.763 4.550 0.000 0.000 0.331 18 Y C 0.915 176.908 175.900 0.154 0.000 1.083 18 Y CA -0.188 57.944 58.100 0.053 0.000 1.206 18 Y CB 0.500 38.986 38.460 0.044 0.000 1.195 18 Y HN 0.243 nan 8.280 nan 0.000 0.497 28 S N 0.812 116.649 115.700 0.228 0.000 2.549 28 S HA 0.168 4.638 4.470 0.000 0.000 0.286 28 S C 1.490 176.190 174.600 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 63.943 63.200 0.248 0.000 0.865 28 S HN 0.432 nan 8.310 nan 0.000 0.498 29 V N 4.007 123.998 119.914 0.129 0.000 3.217 29 V HA 0.221 4.341 4.120 0.000 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 -0.575 31.283 31.823 0.058 0.000 0.754 29 V HN 0.560 nan 8.190 nan 0.000 0.484 30 V N 2.260 122.196 119.914 0.036 0.000 2.406 30 V HA 0.359 4.480 4.120 0.000 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 3.956 123.661 119.800 -0.159 0.000 2.331 31 Q HA 0.504 4.844 4.340 0.000 0.000 0.267 31 Q C -1.812 174.047 176.000 -0.236 0.000 1.006 31 Q CA -0.627 55.129 55.803 -0.078 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 5.042 125.012 119.950 0.035 0.000 2.332 32 F HA 0.374 4.901 4.527 0.000 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 1.012 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 -0.638 62.535 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 -0.265 177.152 177.300 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 31.924 31.700 0.149 0.000 0.787 35 W N 1.250 122.573 121.300 0.040 0.000 2.362 35 W HA 0.476 5.136 4.660 0.000 0.000 0.316 35 W C -0.779 175.764 176.519 0.039 0.000 1.024 35 W CA -0.321 57.044 57.345 0.034 0.000 1.270 35 W CB 1.349 30.823 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 0.000 0.000 0.268 36 S C -0.119 174.361 174.600 -0.199 0.000 1.159 36 S CA -0.443 57.699 58.200 -0.096 0.000 0.815 36 S CB 1.522 64.740 63.200 0.031 0.000 1.130 36 S HN 0.394 nan 8.310 nan 0.000 0.471 37 D N -0.343 120.004 120.400 -0.088 0.000 2.328 37 D HA 0.295 4.935 4.640 0.000 0.000 0.226 37 D C 1.454 177.721 176.300 -0.055 0.000 1.066 37 D CA 0.683 54.630 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 0.662 109.448 108.800 -0.022 0.000 2.159 38 G HA2 -0.348 3.612 3.960 0.000 0.000 0.256 38 G HA3 -0.348 3.612 3.960 0.000 0.000 0.256 38 G C 0.795 175.708 174.900 0.022 0.000 0.977 38 G CA 0.447 45.556 45.100 0.014 0.000 0.652 38 G HN 0.487 nan 8.290 nan 0.000 0.531 39 K N -0.213 120.196 120.400 0.016 0.000 2.447 39 K HA 0.343 4.663 4.320 0.000 0.000 0.205 39 K C 0.301 176.906 176.600 0.008 0.000 1.059 39 K CA 0.276 56.566 56.287 0.006 0.000 1.065 39 K CB 1.060 33.546 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 0.000 0.000 0.302 40 S C -0.740 173.770 174.600 -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 -0.130 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 -0.248 0.000 2.540 41 L HA 0.769 5.109 4.340 0.000 0.000 0.256 41 L C -1.785 174.986 176.870 -0.165 0.000 1.001 41 L CA -1.108 53.552 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 1.723 122.204 120.570 -0.148 0.000 2.466 42 I HA 0.668 4.838 4.170 0.000 0.000 0.289 42 I C -1.058 175.062 176.117 0.004 0.000 1.026 42 I CA -0.931 60.336 61.300 -0.054 0.000 1.078 42 I CB 2.258 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 4.428 124.413 119.914 0.118 0.000 2.623 43 V HA 0.271 4.391 4.120 0.000 0.000 0.304 43 V C -0.201 175.966 176.094 0.121 0.000 1.054 43 V CA -0.492 61.880 62.300 0.120 0.000 0.882 43 V CB 1.694 33.609 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 0.000 0.000 0.237 44 D C 1.109 177.426 176.300 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 -2.672 117.133 119.800 0.008 0.000 2.305 45 Q HA -0.233 4.107 4.340 0.000 0.000 0.203 45 Q C -0.471 175.487 176.000 -0.069 0.000 0.663 45 Q CA 1.379 57.168 55.803 -0.024 0.000 1.389 45 Q CB -1.706 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 5.006 4.740 0.000 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 1.190 39.503 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 -0.521 0.000 2.174 47 E HA 0.325 4.675 4.350 0.000 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 -0.286 0.000 1.090 47 E HN 0.291 nan 8.360 nan 0.000 0.396 48 F N 2.369 122.001 119.950 -0.530 0.000 2.495 48 F HA 0.375 4.902 4.527 0.000 0.000 0.327 48 F C -0.452 174.697 175.800 -1.085 0.000 1.103 48 F CA -0.679 56.911 58.000 -0.684 0.000 0.949 48 F CB 1.541 40.263 39.000 -0.463 0.000 1.142 48 F HN 0.478 nan 8.300 nan 0.000 0.457 49 H N 2.998 121.650 119.070 -0.696 0.000 2.727 49 H HA 0.588 5.144 4.556 0.000 0.000 0.330 49 H C -1.024 173.861 175.328 -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 30.770 29.762 -0.285 0.000 1.493 49 H HN 0.362 nan 8.280 nan 0.000 0.515 50 F N -0.259 119.741 119.950 0.084 0.000 2.979 50 F HA 0.262 4.789 4.527 0.000 0.000 0.370 50 F C 1.207 176.979 175.800 -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 39.571 39.000 0.020 0.000 1.553 50 F HN 0.412 nan 8.300 nan 0.000 0.493 51 D N -1.558 118.925 120.400 0.139 0.000 2.327 51 D HA 0.037 4.677 4.640 0.000 0.000 0.205 51 D C -0.194 175.766 176.300 -0.567 0.000 0.989 51 D CA 1.157 55.041 54.000 -0.194 0.000 0.873 51 D CB 0.346 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 -0.747 118.304 119.070 -0.031 0.000 3.029 52 H HA 0.529 5.085 4.556 0.000 0.000 0.358 52 H C -1.129 173.970 175.328 -0.382 0.000 1.129 52 H CA -0.681 55.160 56.048 -0.346 0.000 1.230 52 H CB 2.088 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 3.658 126.295 122.820 -0.304 0.000 2.466 53 A HA 0.554 4.874 4.320 0.000 0.000 0.291 53 A C -1.430 176.135 177.584 -0.031 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 4.311 124.420 119.950 0.266 0.000 2.385 54 F HA 0.460 4.987 4.527 0.000 0.000 0.360 54 F C -1.795 174.044 175.800 0.066 0.000 1.122 54 F CA -2.519 55.549 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 0.237 177.529 177.300 -0.012 0.000 1.256 55 P CA -0.205 62.718 63.100 -0.296 0.000 0.795 55 P CB 1.041 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 0.000 0.000 0.220 56 A C 1.780 179.372 177.584 0.014 0.000 1.158 56 A CA 2.211 54.273 52.037 0.042 0.000 0.665 56 A CB -1.832 17.204 19.000 0.060 0.000 0.795 56 A HN 0.699 nan 8.150 nan 0.000 0.460 57 T N -2.445 112.096 114.554 -0.020 0.000 3.113 57 T HA 0.236 4.586 4.350 0.000 0.000 0.256 57 T C 0.657 175.349 174.700 -0.013 0.000 1.131 57 T CA -0.187 61.901 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 4.285 124.851 120.570 -0.006 0.000 2.598 58 I HA 0.170 4.340 4.170 0.000 0.000 0.284 58 I C 1.180 177.277 176.117 -0.033 0.000 1.140 58 I CA -0.217 61.070 61.300 -0.022 0.000 1.420 58 I CB 0.152 38.138 38.000 -0.024 0.000 1.387 58 I HN 0.402 nan 8.210 nan 0.000 0.553 59 S N 6.537 122.210 115.700 -0.045 0.000 2.624 59 S HA 0.174 4.644 4.470 0.000 0.000 0.263 59 S C 0.903 175.466 174.600 -0.062 0.000 1.287 59 S CA -0.580 57.601 58.200 -0.032 0.000 0.990 59 S CB 1.523 64.697 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 0.000 0.000 0.202 60 Q C 1.764 177.722 176.000 -0.070 0.000 0.978 60 Q CA 2.193 57.948 55.803 -0.080 0.000 0.844 60 Q CB -0.842 27.818 28.738 -0.129 0.000 0.898 60 Q HN 0.998 nan 8.270 nan 0.000 0.426 61 D N 0.417 120.783 120.400 -0.057 0.000 2.092 61 D HA -0.195 4.445 4.640 0.000 0.000 0.193 61 D C 1.798 178.096 176.300 -0.003 0.000 0.994 61 D CA 1.251 55.246 54.000 -0.008 0.000 0.828 61 D CB 0.195 40.980 40.800 -0.023 0.000 0.963 61 D HN 0.040 nan 8.370 nan 0.000 0.450 62 E N -0.051 120.112 120.200 -0.062 0.000 2.051 62 E HA -0.179 4.171 4.350 0.000 0.000 0.192 62 E C 2.038 178.516 176.600 -0.204 0.000 0.991 62 E CA 0.637 56.981 56.400 -0.094 0.000 0.799 62 E CB -0.518 29.131 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 4.253 4.480 0.000 0.000 0.261 63 M C 2.273 178.377 176.300 -0.327 0.000 1.066 63 M CA 1.534 56.461 55.300 -0.621 0.000 1.107 63 M CB -0.646 31.591 32.600 -0.605 0.000 1.356 63 M HN 0.123 nan 8.290 nan 0.000 0.406 64 Y N 1.536 121.686 120.300 -0.250 0.000 2.163 64 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 64 Y C 2.364 178.183 175.900 -0.135 0.000 1.136 64 Y CA 1.955 59.952 58.100 -0.172 0.000 1.147 64 Y CB -0.583 37.791 38.460 -0.144 0.000 0.987 64 Y HN 0.339 nan 8.280 nan 0.000 0.509 65 Q N 0.243 119.890 119.800 -0.254 0.000 2.096 65 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 65 Q C 2.517 178.365 176.000 -0.253 0.000 0.982 65 Q CA 1.634 57.270 55.803 -0.279 0.000 0.850 65 Q CB -0.752 27.939 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 0.000 0.000 0.215 66 A C 2.008 179.466 177.584 -0.210 0.000 1.176 66 A CA 0.960 52.924 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 -1.292 119.775 121.223 -0.260 0.000 2.316 67 L HA 0.246 4.586 4.340 0.000 0.000 0.207 67 L C 1.680 178.440 176.870 -0.183 0.000 1.070 67 L CA 1.080 55.793 54.840 -0.212 0.000 0.820 67 L CB 0.148 42.135 42.059 -0.119 0.000 0.992 67 L HN 0.265 nan 8.230 nan 0.000 0.466 68 I N -1.691 118.688 120.570 -0.319 0.000 3.300 68 I HA 0.029 4.199 4.170 0.000 0.000 0.279 68 I C 2.153 178.001 176.117 -0.447 0.000 1.172 68 I CA 0.418 61.525 61.300 -0.322 0.000 1.431 68 I CB -0.867 37.017 38.000 -0.194 0.000 1.240 68 I HN 0.182 nan 8.210 nan 0.000 0.453 69 L N 3.127 123.873 121.223 -0.794 0.000 2.034 69 L HA -0.142 4.198 4.340 0.000 0.000 0.217 69 L C -0.630 176.078 176.870 -0.270 0.000 1.077 69 L CA 2.622 57.125 54.840 -0.561 0.000 0.769 69 L CB -1.859 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 1.389 64.386 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 -1.784 119.302 121.223 -0.230 0.000 2.291 71 L HA -0.091 4.249 4.340 0.000 0.000 0.214 71 L C 2.210 178.959 176.870 -0.200 0.000 1.120 71 L CA 0.733 55.408 54.840 -0.275 0.000 0.799 71 L CB -0.824 41.113 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 3.804 4.120 0.000 0.000 0.248 72 V C 2.144 178.195 176.094 -0.071 0.000 1.053 72 V CA 1.962 64.214 62.300 -0.080 0.000 1.027 72 V CB -0.452 31.348 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 4.514 4.640 0.000 0.000 0.199 73 D C 2.270 178.546 176.300 -0.040 0.000 0.984 73 D CA 0.935 54.903 54.000 -0.054 0.000 0.834 73 D CB -0.166 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 0.658 120.980 120.400 -0.131 0.000 2.026 74 K HA -0.120 4.200 4.320 0.000 0.000 0.208 74 K C 2.201 178.863 176.600 0.103 0.000 1.048 74 K CA 0.251 56.483 56.287 -0.092 0.000 0.929 74 K CB -0.911 31.228 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 4.170 4.340 0.000 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 0.000 0.000 0.212 76 L C 2.391 179.261 176.870 -0.000 0.000 1.103 76 L CA 1.490 56.337 54.840 0.012 0.000 0.769 76 L CB -0.923 41.145 42.059 0.014 0.000 0.908 76 L HN 0.390 nan 8.230 nan 0.000 0.438 77 E N -1.005 119.221 120.200 0.044 0.000 2.482 77 E HA 0.101 4.452 4.350 0.000 0.000 0.196 77 E C 1.449 177.929 176.600 -0.199 0.000 1.047 77 E CA 0.565 56.983 56.400 0.030 0.000 0.869 77 E CB 0.000 29.859 29.700 0.265 0.000 0.836 77 E HN 0.518 nan 8.360 nan 0.000 0.520 78 G N 0.668 109.354 108.800 -0.189 0.000 2.184 78 G HA2 -0.226 3.734 3.960 0.000 0.000 0.206 78 G HA3 -0.226 3.734 3.960 0.000 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 1.893 121.836 119.950 -0.010 0.000 2.384 79 F HA 0.580 5.107 4.527 0.000 0.000 0.338 79 F C 0.931 176.765 175.800 0.057 0.000 1.103 79 F CA -0.688 57.356 58.000 0.073 0.000 1.157 79 F CB 0.876 40.016 39.000 0.233 0.000 1.167 79 F HN -0.065 nan 8.300 nan 0.000 0.529 80 Q N 2.036 121.971 119.800 0.225 0.000 2.314 80 Q HA 0.320 4.661 4.340 0.000 0.000 0.258 80 Q C -0.683 175.418 176.000 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 1.475 120.822 119.300 0.077 0.000 2.626 81 C HA 0.715 5.175 4.460 0.000 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 2.098 116.647 114.554 -0.009 0.000 2.928 82 T HA 0.711 5.061 4.350 0.000 0.000 0.296 82 T C -0.628 174.023 174.700 -0.082 0.000 1.000 82 T CA -0.176 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 0.929 nan 8.240 nan 0.000 0.442 83 A N 3.673 126.447 122.820 -0.076 0.000 2.311 83 A HA 0.823 5.143 4.320 0.000 0.000 0.306 83 A C -0.853 176.695 177.584 -0.059 0.000 1.189 83 A CA -0.654 51.347 52.037 -0.060 0.000 0.791 83 A CB 0.605 19.588 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 0.000 0.000 0.277 84 L C -0.029 176.922 176.870 0.136 0.000 0.996 84 L CA -0.532 54.301 54.840 -0.011 0.000 0.822 84 L CB 1.649 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 4.465 127.367 122.820 0.136 0.000 2.305 85 A HA 0.687 5.007 4.320 0.000 0.000 0.322 85 A C -1.337 176.389 177.584 0.236 0.000 1.187 85 A CA -0.316 51.818 52.037 0.161 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 -0.068 120.273 120.300 0.069 0.000 2.644 86 Y HA 0.843 5.393 4.550 0.000 0.000 0.338 86 Y C 0.078 175.987 175.900 0.016 0.000 1.119 86 Y CA -0.746 57.373 58.100 0.032 0.000 1.060 86 Y CB 0.770 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 0.664 109.478 108.800 0.023 0.000 2.353 87 G HA2 0.080 4.040 3.960 0.000 0.000 0.424 87 G HA3 0.080 4.040 3.960 0.000 0.000 0.424 87 G C -1.811 173.085 174.900 -0.006 0.000 1.320 87 G CA -0.812 44.229 45.100 -0.098 0.000 0.995 87 G HN 0.964 nan 8.290 nan 0.000 0.580 88 Q N -0.175 119.613 119.800 -0.020 0.000 2.386 88 Q HA 0.383 4.723 4.340 0.000 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 2.365 116.930 114.554 0.019 0.000 2.934 89 T HA 0.238 4.588 4.350 0.000 0.000 0.306 89 T C 0.862 175.570 174.700 0.014 0.000 1.042 89 T CA 0.863 62.975 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 2.269 111.077 108.800 0.014 0.000 2.143 90 G HA2 -0.302 3.658 3.960 0.000 0.000 0.249 90 G HA3 -0.302 3.658 3.960 0.000 0.000 0.249 90 G C 0.737 175.638 174.900 0.001 0.000 0.981 90 G CA 0.497 45.602 45.100 0.008 0.000 0.665 90 G HN 1.034 nan 8.290 nan 0.000 0.528 91 T N -2.457 112.095 114.554 -0.003 0.000 3.086 91 T HA 0.486 4.836 4.350 0.000 0.000 0.250 91 T C 1.986 176.682 174.700 -0.008 0.000 1.074 91 T CA 1.298 63.386 62.100 -0.020 0.000 0.988 91 T CB 0.649 69.494 68.868 -0.038 0.000 0.988 91 T HN 2.127 nan 8.240 nan 0.000 0.530 92 G N 1.661 110.471 108.800 0.016 0.000 2.144 92 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 92 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 92 G C 0.775 175.749 174.900 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 4.268 4.320 0.000 0.000 0.212 93 K C 2.641 179.289 176.600 0.079 0.000 1.049 93 K CA 1.790 58.118 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 0.472 116.222 115.700 0.084 0.000 2.368 94 S HA -0.184 4.286 4.470 0.000 0.000 0.225 94 S C 1.790 176.434 174.600 0.073 0.000 1.030 94 S CA 1.232 59.472 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 2.577 122.875 120.300 -0.003 0.000 2.128 95 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 95 Y C 2.518 178.416 175.900 -0.004 0.000 1.154 95 Y CA 1.727 59.825 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 0.008 115.751 115.700 0.071 0.000 2.368 96 S HA -0.163 4.307 4.470 0.000 0.000 0.225 96 S C 1.765 176.312 174.600 -0.088 0.000 1.030 96 S CA 1.602 59.787 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 0.083 119.652 119.600 -0.052 0.000 2.492 97 M HA 0.205 4.685 4.480 0.000 0.000 0.262 97 M C 1.504 177.739 176.300 -0.109 0.000 1.090 97 M CA 0.576 55.837 55.300 -0.064 0.000 1.110 97 M CB -1.574 31.003 32.600 -0.039 0.000 1.407 97 M HN 0.428 nan 8.290 nan 0.000 0.470 98 G N 0.952 109.671 108.800 -0.135 0.000 2.291 98 G HA2 -0.209 3.751 3.960 0.000 0.000 0.271 98 G HA3 -0.209 3.751 3.960 0.000 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 0.156 119.707 119.600 -0.083 0.000 2.562 99 M HA 0.070 4.550 4.480 0.000 0.000 0.257 99 M C 1.287 177.565 176.300 -0.036 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 2.474 117.004 114.554 -0.038 0.000 2.889 100 T HA 0.264 4.614 4.350 0.000 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 1.021 69.883 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 2.104 65.261 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 0.000 0.000 0.220 103 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 103 G C 0.860 175.853 174.900 0.155 0.000 1.145 103 G CA 0.849 46.084 45.100 0.225 0.000 0.761 103 G HN 0.475 nan 8.290 nan 0.000 0.571 104 E N -0.119 120.189 120.200 0.179 0.000 2.338 104 E HA 0.403 4.753 4.350 0.000 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 1.617 122.230 120.570 0.072 0.000 2.607 105 I HA 0.218 4.388 4.170 0.000 0.000 0.290 105 I C -0.400 175.768 176.117 0.085 0.000 1.129 105 I CA -1.247 60.094 61.300 0.069 0.000 1.042 105 I CB 1.732 39.760 38.000 0.046 0.000 1.242 105 I HN 0.173 nan 8.210 nan 0.000 0.421 106 L N 8.401 129.706 121.223 0.136 0.000 2.456 106 L HA 0.205 4.545 4.340 0.000 0.000 0.272 106 L C -1.203 175.724 176.870 0.095 0.000 1.189 106 L CA -0.763 54.165 54.840 0.146 0.000 0.846 106 L CB -0.158 42.061 42.059 0.267 0.000 1.111 106 L HN 0.363 nan 8.230 nan 0.000 0.475 107 P HA -0.263 nan 4.420 nan 0.000 0.219 107 P C 1.135 178.393 177.300 -0.070 0.000 1.161 107 P CA 1.829 64.916 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 -2.097 118.025 120.200 -0.130 0.000 2.409 108 E HA -0.202 4.148 4.350 0.000 0.000 0.198 108 E C 1.254 177.678 176.600 -0.292 0.000 1.024 108 E CA 0.983 57.245 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 4.801 4.556 0.000 0.000 0.271 109 H C 0.432 175.630 175.328 -0.217 0.000 0.984 109 H CA -0.138 55.895 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 0.057 4.397 4.340 0.000 0.000 0.278 110 L C 1.405 178.126 176.870 -0.248 0.000 1.218 110 L CA 0.065 54.816 54.840 -0.149 0.000 0.878 110 L CB 0.553 42.537 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 0.000 0.000 0.281 111 G HA3 0.343 4.303 3.960 0.000 0.000 0.281 111 G C 0.986 175.745 174.900 -0.236 0.000 1.382 111 G CA -0.638 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 -0.447 120.024 120.570 -0.164 0.000 2.163 112 I HA -0.166 4.004 4.170 0.000 0.000 0.243 112 I C 2.788 178.814 176.117 -0.151 0.000 1.085 112 I CA 0.825 62.065 61.300 -0.099 0.000 1.347 112 I CB -0.235 37.766 38.000 0.003 0.000 1.044 112 I HN 0.313 nan 8.210 nan 0.000 0.408 113 L N 1.027 122.163 121.223 -0.144 0.000 1.971 113 L HA -0.182 4.158 4.340 0.000 0.000 0.215 113 L C -0.104 176.659 176.870 -0.177 0.000 1.072 113 L CA 1.989 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 1.480 64.480 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 0.013 120.277 120.500 -0.393 0.000 2.073 115 R HA 0.031 4.371 4.340 0.000 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 -0.991 28.549 30.300 -1.267 0.000 0.862 115 R HN 0.137 nan 8.270 nan 0.000 0.436 116 A N 1.501 124.088 122.820 -0.387 0.000 1.877 116 A HA -0.162 4.158 4.320 0.000 0.000 0.216 116 A C 2.109 179.603 177.584 -0.150 0.000 1.186 116 A CA 1.097 53.097 52.037 -0.061 0.000 0.620 116 A CB -0.537 18.474 19.000 0.018 0.000 0.822 116 A HN 0.228 nan 8.150 nan 0.000 0.443 117 L N 0.273 121.354 121.223 -0.236 0.000 2.079 117 L HA -0.069 4.271 4.340 0.000 0.000 0.210 117 L C 2.377 179.006 176.870 -0.401 0.000 1.081 117 L CA 2.314 56.912 54.840 -0.403 0.000 0.752 117 L CB -1.056 40.777 42.059 -0.377 0.000 0.896 117 L HN 0.320 nan 8.230 nan 0.000 0.433 118 G N -1.154 107.537 108.800 -0.182 0.000 2.446 118 G HA2 -0.278 3.683 3.960 0.000 0.000 0.217 118 G HA3 -0.278 3.683 3.960 0.000 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 0.000 0.000 0.205 119 D C 2.543 178.850 176.300 0.012 0.000 0.965 119 D CA 0.303 54.322 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 3.914 4.170 0.000 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 -0.165 37.699 38.000 -0.228 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 0.000 0.000 0.298 121 F C 2.610 178.411 175.800 0.002 0.000 1.105 121 F CA 1.614 59.612 58.000 -0.004 0.000 1.239 121 F CB -1.028 37.968 39.000 -0.008 0.000 0.991 121 F HN 0.152 nan 8.300 nan 0.000 0.474 122 E N 0.327 120.650 120.200 0.205 0.000 2.058 122 E HA -0.243 4.108 4.350 0.000 0.000 0.194 122 E C 2.356 179.006 176.600 0.084 0.000 0.997 122 E CA 1.663 58.132 56.400 0.114 0.000 0.801 122 E CB -0.048 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 -0.211 120.333 120.500 0.073 0.000 2.115 123 R HA -0.050 4.290 4.340 0.000 0.000 0.226 123 R C 2.422 178.759 176.300 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 0.446 120.411 119.914 0.086 0.000 2.453 124 V HA -0.179 3.941 4.120 0.000 0.000 0.247 124 V C 1.899 178.039 176.094 0.075 0.000 1.048 124 V CA 1.974 64.327 62.300 0.089 0.000 1.049 124 V CB -0.275 31.628 31.823 0.133 0.000 0.672 124 V HN 0.361 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 4.384 4.350 0.000 0.000 0.266 125 T C 1.841 176.563 174.700 0.036 0.000 1.093 125 T CA 1.169 63.297 62.100 0.048 0.000 1.129 125 T CB -0.118 68.772 68.868 0.037 0.000 0.899 125 T HN 0.524 nan 8.240 nan 0.000 0.491 126 A N 1.307 124.151 122.820 0.040 0.000 2.132 126 A HA 0.166 4.486 4.320 0.000 0.000 0.213 126 A C 2.024 179.625 177.584 0.029 0.000 1.154 126 A CA 0.391 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 -0.229 120.292 120.500 0.035 0.000 2.509 127 R HA 0.081 4.421 4.340 0.000 0.000 0.300 127 R C 0.890 177.211 176.300 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 30.555 30.300 0.035 0.000 1.237 127 R HN 0.764 nan 8.270 nan 0.000 0.546 128 Q N -0.002 119.818 119.800 0.033 0.000 2.247 128 Q HA 0.100 4.440 4.340 0.000 0.000 0.205 128 Q C 0.417 176.431 176.000 0.023 0.000 0.896 128 Q CA 0.536 56.358 55.803 0.031 0.000 0.950 128 Q CB 0.443 29.199 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 0.000 0.000 0.216 129 E C -0.135 176.476 176.600 0.018 0.000 0.845 129 E CA -0.006 56.404 56.400 0.017 0.000 1.306 129 E CB 0.708 30.417 29.700 0.014 0.000 1.291 129 E HN 0.246 nan 8.360 nan 0.000 0.635 130 N N 2.097 120.809 118.700 0.021 0.000 2.535 130 N HA 0.038 4.778 4.740 0.000 0.000 0.294 130 N C -1.202 174.323 175.510 0.026 0.000 1.408 130 N CA -0.198 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 -0.420 118.296 118.700 0.027 0.000 2.472 131 N HA 0.085 4.825 4.740 0.000 0.000 0.277 131 N C 0.726 176.255 175.510 0.032 0.000 1.081 131 N CA -0.156 52.913 53.050 0.032 0.000 0.973 131 N CB 2.283 40.790 38.487 0.032 0.000 1.105 131 N HN -0.011 nan 8.380 nan 0.000 0.470 132 K N 1.041 121.464 120.400 0.038 0.000 2.044 132 K HA -0.044 4.276 4.320 0.000 0.000 0.204 132 K C -0.273 176.349 176.600 0.037 0.000 1.045 132 K CA 1.221 57.531 56.287 0.037 0.000 0.951 132 K CB 0.076 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 5.149 4.640 0.000 0.000 0.254 133 D C -1.295 175.035 176.300 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 -0.083 122.767 122.820 0.050 0.000 2.293 134 A HA 0.614 4.934 4.320 0.000 0.000 0.302 134 A C -0.576 177.049 177.584 0.069 0.000 1.119 134 A CA -0.686 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 0.934 121.548 120.570 0.072 0.000 2.530 135 I HA 0.396 4.566 4.170 0.000 0.000 0.297 135 I C -0.038 176.127 176.117 0.080 0.000 1.011 135 I CA -0.199 61.153 61.300 0.086 0.000 1.107 135 I CB 1.404 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 3.767 123.623 119.800 0.094 0.000 2.375 136 Q HA 0.676 5.016 4.340 0.000 0.000 0.271 136 Q C -1.259 174.722 176.000 -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 32.251 28.738 0.063 0.000 1.327 136 Q HN 0.383 nan 8.270 nan 0.000 0.441 137 V N 2.192 121.953 119.914 -0.255 0.000 2.581 137 V HA 0.569 4.689 4.120 0.000 0.000 0.303 137 V C -1.119 174.697 176.094 -0.465 0.000 1.041 137 V CA -0.615 61.589 62.300 -0.159 0.000 0.907 137 V CB 0.781 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 1.119 121.450 120.300 0.052 0.000 2.677 138 Y HA 0.856 5.406 4.550 0.000 0.000 0.334 138 Y C 0.108 176.091 175.900 0.139 0.000 1.154 138 Y CA -0.941 57.192 58.100 0.055 0.000 1.070 138 Y CB 2.176 40.631 38.460 -0.009 0.000 1.294 138 Y HN 0.759 nan 8.280 nan 0.000 0.475 139 A N 0.741 123.748 122.820 0.312 0.000 2.449 139 A HA 0.799 5.119 4.320 0.000 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 0.258 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 0.537 116.406 115.700 0.282 0.000 2.566 140 S HA 0.849 5.319 4.470 0.000 0.000 0.298 140 S C -1.181 173.559 174.600 0.233 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 1.873 121.866 119.950 0.071 0.000 2.577 141 F HA 0.621 5.148 4.527 0.000 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 0.597 39.605 39.000 0.012 0.000 1.248 141 F HN 0.624 nan 8.300 nan 0.000 0.447 142 I N 4.348 125.214 120.570 0.493 0.000 2.530 142 I HA 0.395 4.565 4.170 0.000 0.000 0.297 142 I C -0.613 175.711 176.117 0.345 0.000 1.011 142 I CA -0.725 60.761 61.300 0.310 0.000 1.107 142 I CB 2.238 40.358 38.000 0.200 0.000 1.285 142 I HN 0.510 nan 8.210 nan 0.000 0.436 143 E N 6.567 126.930 120.200 0.271 0.000 2.222 143 E HA 0.548 4.898 4.350 0.000 0.000 0.267 143 E C -1.476 175.334 176.600 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 31.686 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 4.369 4.170 0.000 0.000 0.282 144 I C -1.228 175.115 176.117 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 7.032 127.521 120.300 0.315 0.000 2.342 145 Y HA 0.321 4.871 4.550 0.000 0.000 0.338 145 Y C 0.661 176.687 175.900 0.211 0.000 0.965 145 Y CA -0.924 57.298 58.100 0.202 0.000 1.159 145 Y CB 0.600 39.154 38.460 0.155 0.000 1.157 145 Y HN 0.546 nan 8.280 nan 0.000 0.486 146 N N 5.480 124.014 118.700 -0.276 0.000 2.714 146 N HA -0.213 4.527 4.740 0.000 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 0.807 nan 8.380 nan 0.000 0.542 147 E N -1.739 118.492 120.200 0.050 0.000 2.297 147 E HA -0.225 4.125 4.350 0.000 0.000 0.228 147 E C -0.542 176.083 176.600 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 28.688 29.700 0.030 0.000 1.202 147 E HN 0.633 nan 8.360 nan 0.000 0.376 148 K N 0.307 120.748 120.400 0.067 0.000 2.581 148 K HA 0.302 4.622 4.320 0.000 0.000 0.249 148 K C -2.650 173.839 176.600 -0.185 0.000 0.966 148 K CA -1.693 54.550 56.287 -0.074 0.000 0.811 148 K CB 3.021 35.490 32.500 -0.052 0.000 1.223 148 K HN -0.160 nan 8.250 nan 0.000 0.438 149 P HA 0.216 nan 4.420 nan 0.000 0.280 149 P C -1.078 175.930 177.300 -0.487 0.000 1.244 149 P CA -0.164 62.818 63.100 -0.198 0.000 0.784 149 P CB 0.421 32.059 31.700 -0.103 0.000 0.913 150 F N 1.073 121.058 119.950 0.059 0.000 2.547 150 F HA 0.228 4.755 4.527 0.000 0.000 0.316 150 F C 0.495 176.293 175.800 -0.002 0.000 1.121 150 F CA -0.619 57.392 58.000 0.019 0.000 0.911 150 F CB 1.668 40.668 39.000 -0.000 0.000 1.179 150 F HN 0.172 nan 8.300 nan 0.000 0.443 151 D N 3.473 123.960 120.400 0.144 0.000 2.393 151 D HA 0.188 4.828 4.640 0.000 0.000 0.232 151 D C 0.587 176.896 176.300 0.014 0.000 1.192 151 D CA -0.041 54.005 54.000 0.077 0.000 0.882 151 D CB 0.978 41.808 40.800 0.048 0.000 1.038 151 D HN 0.357 nan 8.370 nan 0.000 0.499 152 L N 3.560 124.758 121.223 -0.042 0.000 2.610 152 L HA 0.056 4.396 4.340 0.000 0.000 0.232 152 L C 1.690 178.468 176.870 -0.153 0.000 1.149 152 L CA 0.776 55.493 54.840 -0.205 0.000 0.872 152 L CB -0.197 41.557 42.059 -0.507 0.000 0.992 152 L HN 0.535 nan 8.230 nan 0.000 0.447 153 L N -1.884 119.314 121.223 -0.041 0.000 2.766 153 L HA 0.336 4.676 4.340 0.000 0.000 0.242 153 L C 1.258 178.127 176.870 -0.002 0.000 1.136 153 L CA -0.230 54.603 54.840 -0.012 0.000 0.933 153 L CB -0.013 42.079 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 4.187 3.960 0.000 0.000 0.291 154 G HA3 0.227 4.187 3.960 0.000 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 -0.906 114.795 115.700 0.003 0.000 2.496 155 S HA 0.033 4.503 4.470 0.000 0.000 0.224 155 S C 1.300 175.903 174.600 0.005 0.000 0.996 155 S CA 1.069 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 0.030 114.590 114.554 0.010 0.000 3.466 156 T HA 0.297 4.647 4.350 0.000 0.000 0.297 156 T C -2.113 172.600 174.700 0.021 0.000 1.640 156 T CA -1.469 60.649 62.100 0.030 0.000 1.631 156 T CB 1.131 70.031 68.868 0.055 0.000 0.928 156 T HN 0.010 nan 8.240 nan 0.000 0.688 157 P HA -0.073 nan 4.420 nan 0.000 0.230 157 P C 0.411 177.551 177.300 -0.267 0.000 1.158 157 P CA 0.786 63.766 63.100 -0.200 0.000 0.769 157 P CB 0.012 31.484 31.700 -0.380 0.000 0.807 158 H N -1.221 117.862 119.070 0.021 0.000 2.487 158 H HA 0.336 4.892 4.556 0.000 0.000 0.290 158 H C 0.466 175.921 175.328 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 1.481 121.338 119.600 0.429 0.000 2.243 159 M HA 0.349 4.829 4.480 0.000 0.000 0.324 159 M C -2.532 173.911 176.300 0.238 0.000 1.031 159 M CA -2.404 53.100 55.300 0.340 0.000 0.949 159 M CB 1.981 34.678 32.600 0.163 0.000 1.615 159 M HN -0.156 nan 8.290 nan 0.000 0.430 160 P HA 0.216 nan 4.420 nan 0.000 0.268 160 P C -0.638 176.520 177.300 -0.236 0.000 1.208 160 P CA 0.216 63.055 63.100 -0.434 0.000 0.777 160 P CB 0.606 32.167 31.700 -0.233 0.000 0.875 161 M N 1.151 120.584 119.600 -0.278 0.000 2.644 161 M HA 0.635 5.115 4.480 0.000 0.000 0.316 161 M C -0.773 175.462 176.300 -0.108 0.000 1.200 161 M CA -0.913 54.304 55.300 -0.138 0.000 0.944 161 M CB 2.414 34.948 32.600 -0.111 0.000 1.691 161 M HN 0.050 nan 8.290 nan 0.000 0.471 162 V N 1.427 121.303 119.914 -0.063 0.000 2.852 162 V HA 0.640 4.760 4.120 0.000 0.000 0.300 162 V C -0.193 175.884 176.094 -0.029 0.000 1.205 162 V CA 0.357 62.630 62.300 -0.045 0.000 0.940 162 V CB 1.774 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 4.320 4.320 0.000 0.000 0.270 163 A C 1.130 178.703 177.584 -0.018 0.000 1.413 163 A CA 2.217 54.244 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 4.663 4.320 0.000 0.000 0.175 164 A C 1.508 179.083 177.584 -0.016 0.000 1.537 164 A CA 0.964 52.990 52.037 -0.018 0.000 1.134 164 A CB -0.062 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 0.424 120.912 120.500 -0.021 0.000 2.237 165 R HA -0.066 4.274 4.340 0.000 0.000 0.219 165 R C 1.641 177.941 176.300 -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 0.025 119.318 119.300 -0.012 0.000 2.435 166 C HA -0.006 4.454 4.460 0.000 0.000 0.279 166 C C 2.366 177.355 174.990 -0.001 0.000 1.321 166 C CA 1.497 60.504 59.018 -0.019 0.000 1.752 166 C CB -0.156 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 -0.275 119.528 119.800 0.005 0.000 2.536 167 Q HA 0.245 4.585 4.340 0.000 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 1.652 122.148 120.500 -0.006 0.000 2.488 168 R HA 0.246 4.586 4.340 0.000 0.000 0.306 168 R C -1.302 174.992 176.300 -0.010 0.000 1.271 168 R CA 0.717 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 4.738 4.460 0.000 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 2.052 116.602 114.554 -0.007 0.000 2.866 170 T HA 0.253 4.603 4.350 0.000 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 -0.672 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 7.579 126.839 119.300 -0.068 0.000 2.271 171 C HA 0.510 4.970 4.460 0.000 0.000 0.323 171 C C 0.373 175.431 174.990 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 26.933 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 0.000 0.000 0.277 172 L C -2.151 174.865 176.870 0.244 0.000 1.075 172 L CA -1.626 53.346 54.840 0.219 0.000 0.804 172 L CB 0.875 43.045 42.059 0.185 0.000 1.174 172 L HN 0.280 nan 8.230 nan 0.000 0.438 173 P HA 0.096 nan 4.420 nan 0.000 0.266 173 P C -1.022 176.179 177.300 -0.164 0.000 1.195 173 P CA 0.241 63.251 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 3.680 124.684 121.223 -0.365 0.000 2.406 174 L HA 0.356 4.696 4.340 0.000 0.000 0.272 174 L C 0.766 177.491 176.870 -0.241 0.000 0.980 174 L CA -0.447 54.334 54.840 -0.098 0.000 0.831 174 L CB 1.800 43.913 42.059 0.091 0.000 1.253 174 L HN 0.594 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 0.000 0.000 0.259 175 H C 0.217 175.174 175.328 -0.619 0.000 1.120 175 H CA 0.294 56.149 56.048 -0.321 0.000 1.191 175 H CB 1.600 31.236 29.762 -0.209 0.000 1.537 175 H HN 0.641 nan 8.280 nan 0.000 0.547 176 S N -0.599 115.045 115.700 -0.094 0.000 2.636 176 S HA 0.132 4.602 4.470 0.000 0.000 0.268 176 S C 0.429 175.176 174.600 0.245 0.000 1.159 176 S CA -0.796 57.401 58.200 -0.006 0.000 0.815 176 S CB 2.385 65.558 63.200 -0.045 0.000 1.130 176 S HN -0.146 nan 8.310 nan 0.000 0.471 177 Q N 0.451 120.375 119.800 0.206 0.000 2.181 177 Q HA -0.057 4.283 4.340 0.000 0.000 0.205 177 Q C 2.409 178.499 176.000 0.151 0.000 0.980 177 Q CA 2.023 57.927 55.803 0.168 0.000 0.862 177 Q CB -1.022 27.781 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 0.000 0.000 0.218 178 A C 1.768 179.452 177.584 0.166 0.000 1.181 178 A CA 1.822 53.916 52.037 0.095 0.000 0.627 178 A CB -0.405 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 -0.496 120.001 120.400 0.161 0.000 2.144 179 D HA -0.126 4.514 4.640 0.000 0.000 0.199 179 D C 1.858 178.292 176.300 0.222 0.000 0.984 179 D CA 1.357 55.474 54.000 0.194 0.000 0.834 179 D CB -0.367 40.532 40.800 0.164 0.000 0.955 179 D HN 0.384 nan 8.370 nan 0.000 0.465 180 L N 0.919 122.253 121.223 0.185 0.000 2.046 180 L HA -0.166 4.174 4.340 0.000 0.000 0.208 180 L C 2.240 179.194 176.870 0.141 0.000 1.077 180 L CA 1.780 56.697 54.840 0.129 0.000 0.747 180 L CB -0.789 41.318 42.059 0.080 0.000 0.896 180 L HN 0.113 nan 8.230 nan 0.000 0.432 181 H N -1.434 117.689 119.070 0.090 0.000 2.352 181 H HA -0.252 4.304 4.556 0.000 0.000 0.299 181 H C 2.211 177.609 175.328 0.116 0.000 1.097 181 H CA 2.208 58.306 56.048 0.084 0.000 1.311 181 H CB -0.089 29.719 29.762 0.076 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 4.437 4.556 0.000 0.000 0.300 182 H C 2.521 177.919 175.328 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 0.454 nan 8.280 nan 0.000 0.495 183 I N -0.968 119.596 120.570 -0.011 0.000 2.286 183 I HA -0.151 4.019 4.170 0.000 0.000 0.248 183 I C 2.030 178.183 176.117 0.060 0.000 1.115 183 I CA 1.518 62.795 61.300 -0.039 0.000 1.392 183 I CB -0.637 37.421 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 -0.108 4.233 4.340 0.000 0.000 0.207 184 L C 2.775 179.664 176.870 0.032 0.000 1.086 184 L CA 1.758 56.662 54.840 0.106 0.000 0.760 184 L CB -0.673 41.367 42.059 -0.031 0.000 0.910 184 L HN 0.440 nan 8.230 nan 0.000 0.437 185 E N 0.517 120.660 120.200 -0.095 0.000 2.047 185 E HA -0.258 4.092 4.350 0.000 0.000 0.191 185 E C 2.234 178.778 176.600 -0.093 0.000 0.987 185 E CA 1.019 57.362 56.400 -0.095 0.000 0.799 185 E CB 0.034 29.705 29.700 -0.047 0.000 0.752 185 E HN 0.269 nan 8.360 nan 0.000 0.449 186 L N 0.596 121.722 121.223 -0.163 0.000 2.017 186 L HA -0.036 4.304 4.340 0.000 0.000 0.208 186 L C 2.261 179.013 176.870 -0.197 0.000 1.073 186 L CA 2.513 57.235 54.840 -0.197 0.000 0.745 186 L CB -0.968 40.886 42.059 -0.341 0.000 0.894 186 L HN 0.201 nan 8.230 nan 0.000 0.432 187 G N -1.970 106.708 108.800 -0.204 0.000 2.422 187 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 187 G HA3 -0.238 3.722 3.960 0.000 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 0.627 115.035 114.554 -0.243 0.000 2.746 188 T HA -0.071 4.279 4.350 0.000 0.000 0.267 188 T C 2.485 177.093 174.700 -0.153 0.000 1.039 188 T CA 1.046 63.055 62.100 -0.151 0.000 1.142 188 T CB -0.119 68.727 68.868 -0.036 0.000 0.866 188 T HN 0.263 nan 8.240 nan 0.000 0.444 189 R N 1.331 121.750 120.500 -0.136 0.000 2.075 189 R HA 0.035 4.375 4.340 0.000 0.000 0.232 189 R C 1.757 177.978 176.300 -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 1.139 119.717 118.700 -0.204 0.000 2.515 190 N HA -0.058 4.682 4.740 0.000 0.000 0.191 190 N C 0.183 175.478 175.510 -0.358 0.000 1.182 190 N CA 0.310 53.191 53.050 -0.281 0.000 0.879 190 N CB 0.074 38.364 38.487 -0.328 0.000 0.984 190 N HN 0.156 nan 8.380 nan 0.000 0.453 191 R N 1.663 121.997 120.500 -0.277 0.000 2.349 191 R HA 0.192 4.532 4.340 0.000 0.000 0.299 191 R C 0.499 176.690 176.300 -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 1.575 122.031 120.500 -0.074 0.000 2.599 204 R HA 0.713 5.053 4.340 0.000 0.000 0.295 204 R C -0.590 175.626 176.300 -0.141 0.000 0.963 204 R CA -0.546 55.482 56.100 -0.120 0.000 0.883 204 R CB 1.737 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 2.763 118.361 115.700 -0.169 0.000 2.756 205 S HA 0.377 4.847 4.470 0.000 0.000 0.303 205 S C -0.934 173.560 174.600 -0.177 0.000 1.135 205 S CA -0.713 57.446 58.200 -0.068 0.000 1.066 205 S CB 0.227 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 2.352 121.518 119.070 0.161 0.000 2.472 206 H HA 0.694 5.250 4.556 0.000 0.000 0.335 206 H C 0.181 175.609 175.328 0.166 0.000 1.136 206 H CA -0.498 55.631 56.048 0.134 0.000 1.264 206 H CB 1.723 31.550 29.762 0.109 0.000 1.486 206 H HN 0.705 nan 8.280 nan 0.000 0.517 207 A N 2.944 125.929 122.820 0.274 0.000 2.355 207 A HA 0.630 4.950 4.320 0.000 0.000 0.317 207 A C -0.455 177.220 177.584 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 2.808 123.461 120.570 0.137 0.000 2.493 208 I HA 0.268 4.438 4.170 0.000 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 1.856 39.898 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 0.000 0.000 0.279 209 V C 0.223 176.218 176.094 -0.166 0.000 1.029 209 V CA -0.169 61.938 62.300 -0.320 0.000 0.870 209 V CB 1.680 33.189 31.823 -0.524 0.000 0.984 209 V HN 0.649 nan 8.190 nan 0.000 0.451 210 T N 6.414 120.912 114.554 -0.094 0.000 2.792 210 T HA 0.581 4.931 4.350 0.000 0.000 0.280 210 T C -0.167 174.446 174.700 -0.146 0.000 0.990 210 T CA -0.207 61.795 62.100 -0.163 0.000 0.960 210 T CB 1.093 69.810 68.868 -0.252 0.000 0.939 210 T HN 0.373 nan 8.240 nan 0.000 0.439 211 I N 4.460 124.927 120.570 -0.172 0.000 2.312 211 I HA 0.229 4.399 4.170 0.000 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 0.442 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 5.942 125.079 119.070 0.111 0.000 2.467 212 H HA 0.376 4.932 4.556 0.000 0.000 0.326 212 H C -0.686 174.753 175.328 0.184 0.000 1.094 212 H CA -0.632 55.531 56.048 0.191 0.000 1.253 212 H CB 2.326 32.216 29.762 0.213 0.000 1.439 212 H HN 0.215 nan 8.280 nan 0.000 0.479 213 V N 5.109 125.193 119.914 0.284 0.000 2.334 213 V HA 0.200 4.320 4.120 0.000 0.000 0.281 213 V C -0.006 176.227 176.094 0.233 0.000 1.016 213 V CA -0.595 61.826 62.300 0.203 0.000 0.832 213 V CB 1.036 32.931 31.823 0.120 0.000 0.999 213 V HN 0.630 nan 8.190 nan 0.000 0.439 214 K N 3.168 123.692 120.400 0.206 0.000 2.270 214 K HA 0.772 5.092 4.320 0.000 0.000 0.255 214 K C -0.264 176.417 176.600 0.136 0.000 0.936 214 K CA -0.398 55.970 56.287 0.134 0.000 0.809 214 K CB 2.359 34.879 32.500 0.034 0.000 1.131 214 K HN 0.772 nan 8.250 nan 0.000 0.427 215 S N 0.515 116.287 115.700 0.120 0.000 2.704 215 S HA 0.289 4.759 4.470 0.000 0.000 0.296 215 S C 0.784 175.421 174.600 0.061 0.000 1.138 215 S CA -0.874 57.388 58.200 0.102 0.000 0.875 215 S CB 1.838 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 4.211 4.320 0.000 0.000 0.206 216 K C 1.524 178.110 176.600 -0.023 0.000 1.048 216 K CA 2.046 58.338 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 -2.963 111.561 114.554 -0.051 0.000 3.003 217 T HA 0.150 4.500 4.350 0.000 0.000 0.261 217 T C 0.206 174.740 174.700 -0.277 0.000 1.003 217 T CA -0.600 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 0.000 0.000 0.373 218 H C -1.511 173.896 175.328 0.131 0.000 1.165 218 H CA -0.666 55.417 56.048 0.058 0.000 1.154 218 H CB 1.864 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 0.000 0.000 0.331 219 H C -1.245 174.135 175.328 0.086 0.000 0.988 219 H CA -0.519 55.597 56.048 0.115 0.000 1.449 219 H CB 0.909 30.721 29.762 0.083 0.000 1.749 219 H HN 0.656 nan 8.280 nan 0.000 0.501 220 S N 4.822 120.680 115.700 0.263 0.000 2.532 220 S HA 0.684 5.155 4.470 0.000 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 0.750 121.222 120.500 -0.048 0.000 2.670 221 R HA 0.571 4.912 4.340 0.000 0.000 0.289 221 R C -1.081 175.155 176.300 -0.106 0.000 0.965 221 R CA -0.673 55.350 56.100 -0.127 0.000 0.899 221 R CB 2.008 32.175 30.300 -0.222 0.000 1.173 221 R HN 0.776 nan 8.270 nan 0.000 0.456 222 M N 2.955 122.472 119.600 -0.139 0.000 2.027 222 M HA 0.344 4.824 4.480 0.000 0.000 0.329 222 M C -1.378 174.843 176.300 -0.132 0.000 0.971 222 M CA -0.470 54.767 55.300 -0.104 0.000 0.933 222 M CB 0.911 33.458 32.600 -0.088 0.000 1.392 222 M HN 0.424 nan 8.290 nan 0.000 0.394 223 N N 5.841 124.473 118.700 -0.113 0.000 2.408 223 N HA 0.277 5.017 4.740 0.000 0.000 0.257 223 N C -1.013 174.443 175.510 -0.090 0.000 1.064 223 N CA -0.120 52.865 53.050 -0.108 0.000 0.952 223 N CB 1.286 39.720 38.487 -0.088 0.000 1.093 223 N HN 0.614 nan 8.380 nan 0.000 0.490 224 I N 3.353 123.864 120.570 -0.100 0.000 2.306 224 I HA 0.221 4.392 4.170 0.000 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 0.725 38.658 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 0.000 0.000 0.286 225 V C -0.140 175.968 176.094 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 4.617 125.049 120.400 0.054 0.000 2.446 226 D HA 0.405 5.045 4.640 0.000 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 1.687 123.021 121.223 0.185 0.000 2.453 227 L HA 0.536 4.876 4.340 0.000 0.000 0.261 227 L C 1.309 178.372 176.870 0.322 0.000 1.179 227 L CA -0.873 54.168 54.840 0.334 0.000 0.813 227 L CB 0.796 42.972 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 4.772 4.320 0.000 0.000 0.260 228 A C 0.613 178.275 177.584 0.129 0.000 1.112 228 A CA 0.137 52.231 52.037 0.096 0.000 0.804 228 A CB -0.153 18.738 19.000 -0.180 0.000 1.081 228 A HN 0.809 nan 8.150 nan 0.000 0.499 229 G N -0.563 108.279 108.800 0.069 0.000 2.353 229 G HA2 0.329 4.289 3.960 0.000 0.000 0.239 229 G HA3 0.329 4.289 3.960 0.000 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 0.683 116.424 115.700 0.070 0.000 2.558 230 S HA 0.021 4.491 4.470 0.000 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 4.718 4.350 0.000 0.000 0.261 231 E C 0.550 177.164 176.600 0.023 0.000 1.074 231 E CA -0.022 56.393 56.400 0.026 0.000 0.917 231 E CB 0.336 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 1.024 109.837 108.800 0.020 0.000 2.543 232 G HA2 0.466 4.426 3.960 0.000 0.000 0.267 232 G HA3 0.466 4.426 3.960 0.000 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 2.195 120.901 118.700 0.011 0.000 2.937 248 N HA -0.212 4.528 4.740 0.000 0.000 0.248 248 N C 0.783 176.302 175.510 0.014 0.000 1.069 248 N CA 1.341 54.398 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 -2.348 118.237 120.570 0.025 0.000 4.788 249 I HA -0.378 3.792 4.170 0.000 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 0.232 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 5.220 4.740 0.000 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 1.765 40.189 38.487 -0.105 0.000 1.142 250 N HN 0.775 nan 8.380 nan 0.000 0.451 251 L N -1.728 119.451 121.223 -0.073 0.000 1.455 251 L HA -0.048 4.292 4.340 0.000 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 1.520 110.270 108.800 -0.083 0.000 2.942 252 G HA2 -0.204 3.756 3.960 0.000 0.000 0.199 252 G HA3 -0.204 3.756 3.960 0.000 0.000 0.199 252 G C 1.198 176.069 174.900 -0.048 0.000 1.440 252 G CA 2.072 47.117 45.100 -0.091 0.000 0.815 252 G HN 0.552 nan 8.290 nan 0.000 0.675 253 L N 0.262 121.433 121.223 -0.086 0.000 2.113 253 L HA -0.308 4.032 4.340 0.000 0.000 0.237 253 L C 2.895 179.857 176.870 0.154 0.000 1.113 253 L CA 1.815 56.668 54.840 0.022 0.000 0.837 253 L CB -1.377 40.484 42.059 -0.330 0.000 0.929 253 L HN 0.271 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 0.000 0.000 0.230 254 L C 2.766 179.705 176.870 0.115 0.000 1.089 254 L CA 2.169 57.099 54.840 0.149 0.000 0.802 254 L CB -0.669 41.412 42.059 0.037 0.000 0.905 254 L HN 0.389 nan 8.230 nan 0.000 0.441 255 S N -0.340 115.393 115.700 0.055 0.000 2.407 255 S HA -0.214 4.256 4.470 0.000 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 -0.185 3.985 4.170 0.000 0.000 0.245 256 I C 2.104 178.299 176.117 0.130 0.000 1.102 256 I CA 0.901 62.283 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 1.157 119.940 118.700 0.139 0.000 2.166 257 N HA -0.147 4.593 4.740 0.000 0.000 0.186 257 N C 1.713 177.220 175.510 -0.005 0.000 1.019 257 N CA 1.174 54.244 53.050 0.034 0.000 0.856 257 N CB -0.159 38.305 38.487 -0.038 0.000 0.993 257 N HN 0.335 nan 8.380 nan 0.000 0.426 258 K N 0.220 120.625 120.400 0.007 0.000 2.057 258 K HA -0.027 4.293 4.320 0.000 0.000 0.207 258 K C 1.921 178.479 176.600 -0.070 0.000 1.049 258 K CA 0.790 57.063 56.287 -0.022 0.000 0.931 258 K CB -0.173 32.324 32.500 -0.005 0.000 0.714 258 K HN -0.023 nan 8.250 nan 0.000 0.440 259 V N 1.190 121.064 119.914 -0.067 0.000 2.295 259 V HA -0.226 3.894 4.120 0.000 0.000 0.246 259 V C 2.312 178.355 176.094 -0.086 0.000 1.049 259 V CA 1.515 63.737 62.300 -0.130 0.000 1.024 259 V CB -0.326 31.443 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 -0.352 3.768 4.120 0.000 0.000 0.248 260 V C 2.332 178.433 176.094 0.013 0.000 1.055 260 V CA 2.471 64.757 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 -0.401 119.168 119.600 -0.051 0.000 2.099 261 M HA -0.135 4.345 4.480 0.000 0.000 0.262 261 M C 2.480 178.635 176.300 -0.242 0.000 1.067 261 M CA 1.854 57.107 55.300 -0.079 0.000 1.124 261 M CB -0.534 32.020 32.600 -0.076 0.000 1.353 261 M HN 0.290 nan 8.290 nan 0.000 0.410 262 S N 0.611 116.094 115.700 -0.362 0.000 2.387 262 S HA -0.150 4.320 4.470 0.000 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 -0.311 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 0.857 120.344 119.600 -0.190 0.000 2.156 263 M HA -0.041 4.439 4.480 0.000 0.000 0.264 263 M C 2.549 178.779 176.300 -0.117 0.000 1.067 263 M CA 1.346 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 4.245 4.320 0.000 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 17.976 19.000 0.027 0.000 0.826 264 A HN 0.501 nan 8.150 nan 0.000 0.444 265 A N -1.295 121.470 122.820 -0.091 0.000 2.206 265 A HA 0.401 4.721 4.320 0.000 0.000 0.211 265 A C 1.618 179.243 177.584 0.068 0.000 1.158 265 A CA 1.114 53.157 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 -0.239 108.549 108.800 -0.020 0.000 2.374 266 G HA2 -0.277 3.683 3.960 0.000 0.000 0.289 266 G HA3 -0.277 3.683 3.960 0.000 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 -0.148 118.907 119.070 -0.026 0.000 2.556 267 H HA 0.058 4.614 4.556 0.000 0.000 0.268 267 H C 1.814 177.130 175.328 -0.021 0.000 0.996 267 H CA 0.241 56.275 56.048 -0.024 0.000 1.157 267 H CB 0.295 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 0.760 115.372 114.554 0.097 0.000 3.830 268 T HA -0.178 4.172 4.350 0.000 0.000 0.351 268 T C -0.406 174.324 174.700 0.050 0.000 0.758 268 T CA 0.768 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 0.385 120.333 119.914 0.056 0.000 2.781 269 V HA 0.346 4.466 4.120 0.000 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 1.784 33.627 31.823 0.033 0.000 1.074 269 V HN 0.363 nan 8.190 nan 0.000 0.444 270 I N 6.529 127.033 120.570 -0.109 0.000 2.342 270 I HA 0.345 4.515 4.170 0.000 0.000 0.291 270 I C -1.526 174.389 176.117 -0.337 0.000 1.010 270 I CA -1.730 59.363 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 0.417 177.666 177.300 -0.085 0.000 1.714 271 P CA 0.286 63.318 63.100 -0.114 0.000 0.908 271 P CB -0.279 31.384 31.700 -0.060 0.000 1.893 272 Y N 0.927 121.237 120.300 0.017 0.000 2.224 272 Y HA -0.121 4.429 4.550 0.000 0.000 0.289 272 Y C 2.452 178.357 175.900 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 0.000 0.000 0.200 273 R C 0.691 177.028 176.300 0.060 0.000 0.983 273 R CA 0.513 56.669 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 0.587 121.019 120.400 0.054 0.000 2.263 274 D HA -0.068 4.572 4.640 0.000 0.000 0.208 274 D C 0.406 176.726 176.300 0.033 0.000 0.971 274 D CA 1.008 55.029 54.000 0.035 0.000 0.867 274 D CB 0.247 41.061 40.800 0.024 0.000 0.929 274 D HN 0.213 nan 8.370 nan 0.000 0.492 275 S N -2.698 113.027 115.700 0.041 0.000 2.567 275 S HA 0.259 4.729 4.470 0.000 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 64.534 63.200 0.016 0.000 1.115 275 S HN -0.210 nan 8.310 nan 0.000 0.459 276 V N 1.391 121.322 119.914 0.029 0.000 2.407 276 V HA -0.095 4.025 4.120 0.000 0.000 0.248 276 V C 2.358 178.469 176.094 0.027 0.000 1.055 276 V CA 1.990 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 4.158 4.340 0.000 0.000 0.210 277 L C 2.692 179.573 176.870 0.018 0.000 1.073 277 L CA 2.891 57.727 54.840 -0.006 0.000 0.748 277 L CB -1.039 40.980 42.059 -0.068 0.000 0.891 277 L HN 0.591 nan 8.230 nan 0.000 0.431 278 T N -5.696 108.887 114.554 0.048 0.000 3.035 278 T HA -0.071 4.279 4.350 0.000 0.000 0.268 278 T C 1.646 176.419 174.700 0.121 0.000 1.109 278 T CA 1.282 63.450 62.100 0.112 0.000 1.119 278 T CB -0.697 68.264 68.868 0.154 0.000 0.900 278 T HN 0.329 nan 8.240 nan 0.000 0.503 279 T N 1.760 116.355 114.554 0.067 0.000 2.852 279 T HA 0.056 4.406 4.350 0.000 0.000 0.256 279 T C 2.149 176.833 174.700 -0.027 0.000 1.038 279 T CA 0.846 62.961 62.100 0.024 0.000 1.141 279 T CB -0.421 68.464 68.868 0.028 0.000 0.869 279 T HN 0.220 nan 8.240 nan 0.000 0.439 280 V N 1.753 121.663 119.914 -0.006 0.000 2.407 280 V HA -0.031 4.089 4.120 0.000 0.000 0.248 280 V C 1.996 178.074 176.094 -0.025 0.000 1.055 280 V CA 1.411 63.706 62.300 -0.007 0.000 1.049 280 V CB -0.585 31.249 31.823 0.019 0.000 0.662 280 V HN 0.449 nan 8.190 nan 0.000 0.455 281 L N -0.150 121.057 121.223 -0.026 0.000 2.653 281 L HA 0.099 4.439 4.340 0.000 0.000 0.232 281 L C 2.145 178.967 176.870 -0.081 0.000 1.169 281 L CA 0.243 55.059 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 0.000 0.000 0.206 282 Q C 2.261 178.041 176.000 -0.367 0.000 0.989 282 Q CA 2.226 57.751 55.803 -0.465 0.000 0.853 282 Q CB 0.035 28.396 28.738 -0.629 0.000 0.907 282 Q HN 0.603 nan 8.270 nan 0.000 0.418 283 A N -0.578 122.110 122.820 -0.220 0.000 2.067 283 A HA -0.075 4.245 4.320 0.000 0.000 0.219 283 A C 2.009 179.532 177.584 -0.102 0.000 1.158 283 A CA 1.499 53.444 52.037 -0.154 0.000 0.661 283 A CB -0.092 18.830 19.000 -0.130 0.000 0.801 283 A HN 0.356 nan 8.150 nan 0.000 0.452 284 S N -0.851 114.800 115.700 -0.081 0.000 2.503 284 S HA 0.260 4.730 4.470 0.000 0.000 0.215 284 S C 0.644 175.249 174.600 0.008 0.000 1.003 284 S CA -0.089 58.089 58.200 -0.037 0.000 0.910 284 S CB -0.009 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 3.419 124.657 121.223 0.027 0.000 2.865 285 L HA 0.280 4.620 4.340 0.000 0.000 0.233 285 L C 0.408 177.380 176.870 0.169 0.000 1.320 285 L CA -0.340 54.570 54.840 0.118 0.000 1.225 285 L CB -0.516 41.683 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 0.730 5.081 4.350 0.000 0.000 0.285 286 T C 0.204 174.954 174.700 0.082 0.000 1.052 286 T CA -0.767 61.395 62.100 0.104 0.000 1.009 286 T CB 1.791 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 0.579 123.441 122.820 0.070 0.000 2.561 287 A HA 0.299 4.619 4.320 0.000 0.000 0.234 287 A C 0.844 178.472 177.584 0.073 0.000 1.055 287 A CA 0.164 52.231 52.037 0.051 0.000 0.756 287 A CB -0.976 18.047 19.000 0.038 0.000 0.986 287 A HN 0.976 nan 8.150 nan 0.000 0.505 288 Q N -0.089 119.736 119.800 0.041 0.000 2.435 288 Q HA -0.168 4.172 4.340 0.000 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 5.151 4.470 0.000 0.000 0.291 289 S C -0.661 173.852 174.600 -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 0.923 121.238 120.300 0.024 0.000 2.377 290 Y HA 0.657 5.207 4.550 0.000 0.000 0.339 290 Y C -0.429 175.447 175.900 -0.041 0.000 1.011 290 Y CA -0.892 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 3.049 124.307 121.223 0.059 0.000 2.376 291 L HA 0.704 5.044 4.340 0.000 0.000 0.275 291 L C -0.912 175.924 176.870 -0.057 0.000 0.987 291 L CA -0.162 54.640 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 4.899 4.350 0.000 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 0.453 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 0.630 5.158 4.527 0.000 0.000 0.339 293 F C -0.005 175.899 175.800 0.174 0.000 1.105 293 F CA -1.095 57.011 58.000 0.177 0.000 1.087 293 F CB 1.211 40.335 39.000 0.206 0.000 1.143 293 F HN 0.261 nan 8.300 nan 0.000 0.491 294 L N 3.846 125.297 121.223 0.379 0.000 2.388 294 L HA 0.684 5.024 4.340 0.000 0.000 0.267 294 L C -0.576 176.301 176.870 0.013 0.000 0.995 294 L CA -0.620 54.336 54.840 0.193 0.000 0.864 294 L CB 0.686 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 4.598 127.309 122.820 -0.180 0.000 2.309 295 A HA 0.552 4.872 4.320 0.000 0.000 0.290 295 A C -0.240 177.135 177.584 -0.348 0.000 1.206 295 A CA -0.312 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 3.783 122.876 119.300 -0.345 0.000 2.319 296 C HA 0.703 5.164 4.460 0.000 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 4.826 4.170 0.000 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 4.205 119.850 115.700 -0.092 0.000 2.565 298 S HA 0.492 4.962 4.470 0.000 0.000 0.274 298 S C -1.595 172.884 174.600 -0.202 0.000 1.309 298 S CA -1.341 56.763 58.200 -0.161 0.000 1.043 298 S CB 0.864 64.017 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 63.002 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 0.121 4.677 4.556 0.000 0.000 0.336 300 H C 1.318 176.620 175.328 -0.043 0.000 1.087 300 H CA -0.024 55.935 56.048 -0.150 0.000 1.405 300 H CB 1.207 30.847 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 0.000 0.000 0.204 301 Q C 2.076 178.112 176.000 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 28.252 28.738 0.084 0.000 0.902 301 Q HN 0.830 nan 8.270 nan 0.000 0.425 302 C N -0.765 118.566 119.300 0.052 0.000 2.422 302 C HA -0.005 4.455 4.460 0.000 0.000 0.286 302 C C 1.106 176.115 174.990 0.032 0.000 1.412 302 C CA 0.448 59.482 59.018 0.028 0.000 1.786 302 C CB -0.734 27.003 27.740 -0.003 0.000 1.835 302 C HN 0.326 nan 8.230 nan 0.000 0.533 303 D N 0.389 120.819 120.400 0.049 0.000 2.402 303 D HA 0.109 4.749 4.640 0.000 0.000 0.216 303 D C 1.693 178.009 176.300 0.026 0.000 1.128 303 D CA -0.080 53.941 54.000 0.036 0.000 0.833 303 D CB 0.169 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 1.067 122.309 121.223 0.032 0.000 2.021 304 L HA -0.228 4.112 4.340 0.000 0.000 0.215 304 L C 2.193 179.082 176.870 0.031 0.000 1.074 304 L CA 1.752 56.611 54.840 0.032 0.000 0.760 304 L CB -0.807 41.276 42.059 0.040 0.000 0.889 304 L HN -0.068 nan 8.230 nan 0.000 0.433 305 S N -1.235 114.484 115.700 0.032 0.000 2.368 305 S HA -0.173 4.297 4.470 0.000 0.000 0.225 305 S C 1.889 176.508 174.600 0.031 0.000 1.030 305 S CA 1.309 59.529 58.200 0.035 0.000 0.999 305 S CB -0.310 62.909 63.200 0.031 0.000 0.844 305 S HN 0.577 nan 8.310 nan 0.000 0.459 306 E N 0.594 120.808 120.200 0.022 0.000 2.072 306 E HA -0.053 4.298 4.350 0.000 0.000 0.191 306 E C 2.277 178.879 176.600 0.003 0.000 0.985 306 E CA 1.265 57.676 56.400 0.017 0.000 0.801 306 E CB -1.091 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 0.000 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 0.781 122.000 121.223 -0.006 0.000 2.042 308 L HA -0.130 4.210 4.340 0.000 0.000 0.210 308 L C 2.864 179.760 176.870 0.044 0.000 1.076 308 L CA 1.047 55.906 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 0.054 0.000 2.368 309 S HA -0.181 4.289 4.470 0.000 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 -0.300 62.942 63.200 0.070 0.000 0.844 309 S HN 0.444 nan 8.310 nan 0.000 0.459 310 T N 2.733 117.336 114.554 0.082 0.000 2.746 310 T HA 0.056 4.406 4.350 0.000 0.000 0.267 310 T C 1.745 176.512 174.700 0.113 0.000 1.039 310 T CA 0.956 63.144 62.100 0.147 0.000 1.142 310 T CB -0.370 68.474 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 0.000 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 -1.131 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 0.000 0.000 0.235 312 R C 2.272 178.677 176.300 0.175 0.000 1.127 312 R CA 1.614 57.871 56.100 0.261 0.000 0.968 312 R CB -0.444 29.990 30.300 0.224 0.000 0.861 312 R HN 0.208 nan 8.270 nan 0.000 0.440 313 F N 0.926 120.899 119.950 0.040 0.000 2.171 313 F HA -0.060 4.467 4.527 0.000 0.000 0.300 313 F C 2.128 177.850 175.800 -0.130 0.000 1.090 313 F CA 1.620 59.582 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 -0.013 nan 8.300 nan 0.000 0.486 314 G N -0.779 107.985 108.800 -0.059 0.000 2.440 314 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 314 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 314 G C 1.637 176.530 174.900 -0.011 0.000 1.154 314 G CA 1.388 46.336 45.100 -0.254 0.000 0.767 314 G HN 0.394 nan 8.290 nan 0.000 0.552 315 T N 1.149 115.868 114.554 0.275 0.000 2.746 315 T HA -0.095 4.255 4.350 0.000 0.000 0.267 315 T C 2.850 177.544 174.700 -0.010 0.000 1.039 315 T CA 1.529 63.787 62.100 0.264 0.000 1.142 315 T CB -0.241 68.796 68.868 0.281 0.000 0.866 315 T HN 0.267 nan 8.240 nan 0.000 0.444 316 S N 1.423 117.022 115.700 -0.170 0.000 2.355 316 S HA -0.003 4.467 4.470 0.000 0.000 0.222 316 S C 2.595 176.968 174.600 -0.379 0.000 1.031 316 S CA 0.944 58.987 58.200 -0.263 0.000 0.993 316 S CB -0.553 62.456 63.200 -0.318 0.000 0.859 316 S HN 0.588 nan 8.310 nan 0.000 0.453 317 A N 1.438 123.851 122.820 -0.678 0.000 1.972 317 A HA -0.111 4.209 4.320 0.000 0.000 0.219 317 A C 1.983 179.380 177.584 -0.312 0.000 1.169 317 A CA 1.858 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 0.225 120.507 120.400 -0.197 0.000 2.097 318 K HA 0.040 4.360 4.320 0.000 0.000 0.206 318 K C 1.895 178.471 176.600 -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 0.050 122.831 122.820 -0.065 0.000 1.970 319 A HA 0.138 4.458 4.320 0.000 0.000 0.216 319 A C 2.251 179.803 177.584 -0.053 0.000 1.170 319 A CA 1.377 53.386 52.037 -0.047 0.000 0.645 319 A CB -0.696 18.277 19.000 -0.046 0.000 0.816 319 A HN 0.354 nan 8.150 nan 0.000 0.447 320 A N -0.148 122.615 122.820 -0.096 0.000 2.015 320 A HA 0.278 4.598 4.320 0.000 0.000 0.219 320 A C 2.255 179.769 177.584 -0.116 0.000 1.163 320 A CA 1.498 53.481 52.037 -0.091 0.000 0.646 320 A CB -0.684 18.240 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 0.287 4.607 4.320 0.000 0.000 0.212 321 A C 1.029 178.598 177.584 -0.025 0.000 1.158 321 A CA 0.029 51.949 52.037 -0.194 0.000 0.742 321 A CB -0.514 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 -0.748 120.499 121.223 0.041 0.000 2.482 322 L HA 0.046 4.386 4.340 0.000 0.000 0.273 322 L C 0.979 177.966 176.870 0.194 0.000 1.228 322 L CA 0.316 55.209 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 0.583 nan 8.230 nan 0.000 0.494 323 E N -1.485 118.775 120.200 0.101 0.000 3.673 323 E HA -0.250 4.100 4.350 0.000 0.000 0.309 323 E C -0.517 176.062 176.600 -0.036 0.000 0.819 323 E CA 0.723 57.141 56.400 0.030 0.000 1.111 323 E CB -1.020 28.679 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 0.000 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