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 1lt8_1_B DATA FIRST_RESID 11 DATA SEQUENCE KGILERLNAG EIVIGDGGFV FALEKRGYVK AGPWTPEAAV EHPEAVRQLH DATA SEQUENCE REFLRAGSNV MQTFTFYASX XXXXXXXXXX XXXXXXXXXX EAAADIARQV DATA SEQUENCE ADEGDALVAG GVSQTPSYLS AKSETEVKKV FLQQLEVFMK KNVDFLIAEY DATA SEQUENCE FEHVEEAVWA VETLIASGKP VAATMAIGPE GDLHGVPPGE AAVRLVKAGA DATA SEQUENCE SIIGVNCHFD PTISLKTVKL MKEGLEAAQL KAHLMSQPLA YHTPDANKQG DATA SEQUENCE FIDLPEFPFG LEPRVATRWD IQKYAREAYN LGVRYIGGCC GFEPYHIRAI DATA SEQUENCE AEELAPERGF LPPASEKHGS WGSGLDMHTK PWVRARARKE YWENLRIASG DATA SEQUENCE RPYNPSMSKP D 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.600 176.600 -0.000 0.000 0.988 11 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 11 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 12 G N 1.510 110.311 108.800 0.002 0.000 2.653 12 G HA2 0.124 4.084 3.960 -0.001 0.000 0.265 12 G HA3 0.124 4.084 3.960 -0.001 0.000 0.265 12 G C 0.880 175.763 174.900 -0.027 0.000 1.237 12 G CA -0.397 44.711 45.100 0.015 0.000 0.946 12 G HN 0.581 nan 8.290 nan 0.000 0.522 13 I N -0.356 120.185 120.570 -0.048 0.000 2.179 13 I HA -0.127 4.043 4.170 -0.001 0.000 0.242 13 I C 2.528 178.495 176.117 -0.250 0.000 1.088 13 I CA 1.294 62.464 61.300 -0.218 0.000 1.357 13 I CB -0.227 37.385 38.000 -0.647 0.000 1.051 13 I HN 0.424 nan 8.210 nan 0.000 0.409 14 L N -0.373 120.733 121.223 -0.196 0.000 2.217 14 L HA -0.140 4.200 4.340 -0.001 0.000 0.211 14 L C 2.340 179.134 176.870 -0.125 0.000 1.107 14 L CA 0.847 55.582 54.840 -0.174 0.000 0.783 14 L CB -0.796 41.219 42.059 -0.072 0.000 0.919 14 L HN 0.218 nan 8.230 nan 0.000 0.442 15 E N 0.646 120.797 120.200 -0.082 0.000 2.001 15 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 15 E C 2.191 178.751 176.600 -0.067 0.000 1.002 15 E CA 1.303 57.673 56.400 -0.051 0.000 0.819 15 E CB -0.160 29.522 29.700 -0.031 0.000 0.769 15 E HN 0.247 nan 8.360 nan 0.000 0.454 16 R N 0.337 120.790 120.500 -0.078 0.000 2.133 16 R HA -0.214 4.125 4.340 -0.001 0.000 0.245 16 R C 2.518 178.757 176.300 -0.102 0.000 1.137 16 R CA 1.752 57.807 56.100 -0.075 0.000 0.947 16 R CB -0.866 29.386 30.300 -0.081 0.000 0.865 16 R HN 0.160 nan 8.270 nan 0.000 0.437 17 L N 0.648 121.750 121.223 -0.201 0.000 1.989 17 L HA -0.240 4.100 4.340 -0.001 0.000 0.211 17 L C 2.159 178.946 176.870 -0.139 0.000 1.071 17 L CA 1.294 55.948 54.840 -0.310 0.000 0.749 17 L CB -0.668 40.900 42.059 -0.819 0.000 0.890 17 L HN 0.299 nan 8.230 nan 0.000 0.431 18 N N 0.420 119.077 118.700 -0.071 0.000 2.094 18 N HA -0.181 4.559 4.740 -0.001 0.000 0.191 18 N C 1.674 177.211 175.510 0.045 0.000 1.023 18 N CA 1.622 54.724 53.050 0.086 0.000 0.857 18 N CB -0.300 38.227 38.487 0.065 0.000 1.013 18 N HN 0.330 nan 8.380 nan 0.000 0.426 19 A N 0.193 123.017 122.820 0.007 0.000 2.248 19 A HA 0.255 4.575 4.320 -0.001 0.000 0.210 19 A C 1.496 179.092 177.584 0.020 0.000 1.174 19 A CA 1.051 53.095 52.037 0.011 0.000 0.750 19 A CB -0.644 18.356 19.000 0.001 0.000 0.780 19 A HN 0.397 nan 8.150 nan 0.000 0.478 20 G N -0.722 108.092 108.800 0.023 0.000 2.147 20 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 20 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 20 G C -0.158 174.763 174.900 0.034 0.000 1.005 20 G CA 0.356 45.476 45.100 0.032 0.000 0.713 20 G HN 0.672 nan 8.290 nan 0.000 0.515 21 E N -0.712 119.497 120.200 0.015 0.000 2.349 21 E HA 0.521 4.870 4.350 -0.001 0.000 0.262 21 E C 0.455 177.066 176.600 0.019 0.000 1.088 21 E CA -0.584 55.833 56.400 0.029 0.000 0.899 21 E CB 1.161 30.870 29.700 0.015 0.000 1.044 21 E HN 0.339 nan 8.360 nan 0.000 0.420 22 I N 2.393 122.990 120.570 0.045 0.000 2.297 22 I HA 0.096 4.266 4.170 -0.001 0.000 0.291 22 I C -0.577 175.523 176.117 -0.028 0.000 1.033 22 I CA -0.570 60.747 61.300 0.028 0.000 1.253 22 I CB 0.943 38.983 38.000 0.067 0.000 1.396 22 I HN 0.128 nan 8.210 nan 0.000 0.476 23 V N 8.047 127.898 119.914 -0.104 0.000 2.406 23 V HA 0.318 4.437 4.120 -0.001 0.000 0.272 23 V C 0.389 176.314 176.094 -0.281 0.000 1.043 23 V CA -0.364 61.807 62.300 -0.215 0.000 0.915 23 V CB 1.228 32.830 31.823 -0.369 0.000 0.988 23 V HN 0.475 nan 8.190 nan 0.000 0.466 24 I N 4.491 124.945 120.570 -0.194 0.000 2.342 24 I HA 0.451 4.621 4.170 -0.001 0.000 0.291 24 I C 1.134 177.129 176.117 -0.204 0.000 1.010 24 I CA 0.098 61.305 61.300 -0.156 0.000 1.308 24 I CB 1.309 39.270 38.000 -0.064 0.000 1.400 24 I HN 0.704 nan 8.210 nan 0.000 0.488 25 G N 4.164 112.853 108.800 -0.185 0.000 2.557 25 G HA2 0.332 4.292 3.960 -0.001 0.000 0.292 25 G HA3 0.332 4.292 3.960 -0.001 0.000 0.292 25 G C -0.637 174.183 174.900 -0.133 0.000 1.237 25 G CA -0.425 44.602 45.100 -0.122 0.000 0.978 25 G HN 0.690 nan 8.290 nan 0.000 0.498 26 D N -1.162 119.124 120.400 -0.190 0.000 2.529 26 D HA 0.565 5.204 4.640 -0.001 0.000 0.273 26 D C 0.913 176.797 176.300 -0.693 0.000 1.197 26 D CA -0.049 53.685 54.000 -0.444 0.000 1.070 26 D CB 0.455 41.030 40.800 -0.375 0.000 1.134 26 D HN 0.555 nan 8.370 nan 0.000 0.590 27 G N -2.038 105.881 108.800 -1.469 0.000 2.582 27 G HA2 0.490 4.450 3.960 -0.001 0.000 0.232 27 G HA3 0.490 4.450 3.960 -0.001 0.000 0.232 27 G C -0.014 174.647 174.900 -0.399 0.000 1.458 27 G CA -0.611 44.011 45.100 -0.796 0.000 1.062 27 G HN 0.598 nan 8.290 nan 0.000 0.566 28 G N -0.898 107.840 108.800 -0.102 0.000 2.504 28 G HA2 0.445 4.404 3.960 -0.001 0.000 0.326 28 G HA3 0.445 4.404 3.960 -0.001 0.000 0.326 28 G C 0.129 175.085 174.900 0.094 0.000 1.073 28 G CA -0.356 44.726 45.100 -0.030 0.000 1.030 28 G HN 0.249 nan 8.290 nan 0.000 0.448 29 F N 2.439 122.332 119.950 -0.096 0.000 2.113 29 F HA -0.116 4.410 4.527 -0.000 0.000 0.297 29 F C 2.854 178.644 175.800 -0.016 0.000 1.103 29 F CA 1.979 59.910 58.000 -0.115 0.000 1.248 29 F CB -0.195 38.606 39.000 -0.333 0.000 0.999 29 F HN 0.397 nan 8.300 nan 0.000 0.475 30 V N -2.798 117.303 119.914 0.311 0.000 2.407 30 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 30 V C 2.193 178.508 176.094 0.368 0.000 1.055 30 V CA 1.547 64.100 62.300 0.422 0.000 1.049 30 V CB -1.329 30.760 31.823 0.443 0.000 0.662 30 V HN 0.161 nan 8.190 nan 0.000 0.455 31 F N 1.591 121.592 119.950 0.084 0.000 2.206 31 F HA 0.220 4.746 4.527 -0.000 0.000 0.298 31 F C 2.682 178.576 175.800 0.157 0.000 1.090 31 F CA 1.356 59.439 58.000 0.138 0.000 1.323 31 F CB -0.860 38.191 39.000 0.084 0.000 1.028 31 F HN 0.220 nan 8.300 nan 0.000 0.492 32 A N -0.075 122.893 122.820 0.246 0.000 1.898 32 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 32 A C 2.215 179.842 177.584 0.072 0.000 1.181 32 A CA 1.444 53.546 52.037 0.108 0.000 0.620 32 A CB -1.025 17.964 19.000 -0.018 0.000 0.819 32 A HN 0.371 nan 8.150 nan 0.000 0.442 33 L N -0.788 120.483 121.223 0.079 0.000 2.156 33 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 33 L C 2.674 179.664 176.870 0.199 0.000 1.095 33 L CA 1.185 56.115 54.840 0.151 0.000 0.770 33 L CB -0.436 41.712 42.059 0.148 0.000 0.914 33 L HN 0.442 nan 8.230 nan 0.000 0.439 34 E N 1.001 121.326 120.200 0.208 0.000 2.058 34 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 34 E C 2.022 178.672 176.600 0.082 0.000 0.997 34 E CA 1.364 57.856 56.400 0.155 0.000 0.801 34 E CB 0.126 29.950 29.700 0.205 0.000 0.746 34 E HN 0.300 nan 8.360 nan 0.000 0.450 35 K N 0.344 120.805 120.400 0.101 0.000 2.103 35 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 35 K C 2.225 178.838 176.600 0.021 0.000 1.048 35 K CA 1.040 57.369 56.287 0.070 0.000 0.930 35 K CB -0.340 32.220 32.500 0.099 0.000 0.716 35 K HN 0.192 nan 8.250 nan 0.000 0.444 36 R N -0.503 120.020 120.500 0.038 0.000 2.299 36 R HA 0.021 4.361 4.340 -0.001 0.000 0.197 36 R C 0.856 177.025 176.300 -0.218 0.000 0.971 36 R CA 0.624 56.731 56.100 0.011 0.000 1.030 36 R CB 0.203 30.602 30.300 0.166 0.000 0.932 36 R HN 0.378 nan 8.270 nan 0.000 0.477 37 G N 0.088 108.744 108.800 -0.241 0.000 2.141 37 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.195 37 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.195 37 G C -0.002 174.504 174.900 -0.657 0.000 1.012 37 G CA -0.366 44.464 45.100 -0.450 0.000 0.696 37 G HN 0.388 nan 8.290 nan 0.000 0.508 38 Y N -1.303 119.005 120.300 0.013 0.000 2.471 38 Y HA 0.532 5.082 4.550 -0.001 0.000 0.249 38 Y C 1.108 177.107 175.900 0.164 0.000 1.116 38 Y CA -0.276 57.862 58.100 0.064 0.000 1.240 38 Y CB 1.061 39.566 38.460 0.075 0.000 1.251 38 Y HN 0.219 nan 8.280 nan 0.000 0.527 39 V N 0.680 120.748 119.914 0.256 0.000 2.914 39 V HA 0.363 4.483 4.120 -0.001 0.000 0.314 39 V C -0.693 175.455 176.094 0.090 0.000 1.084 39 V CA -1.527 60.933 62.300 0.268 0.000 0.963 39 V CB 2.600 34.675 31.823 0.420 0.000 1.025 39 V HN -0.046 nan 8.190 nan 0.000 0.432 40 K N 2.402 122.813 120.400 0.019 0.000 2.293 40 K HA 0.722 5.041 4.320 -0.001 0.000 0.267 40 K C -0.121 176.161 176.600 -0.530 0.000 1.010 40 K CA -0.401 55.789 56.287 -0.161 0.000 0.875 40 K CB 1.278 33.721 32.500 -0.095 0.000 1.106 40 K HN 0.910 nan 8.250 nan 0.000 0.450 41 A N 3.407 125.762 122.820 -0.775 0.000 2.492 41 A HA 0.479 4.798 4.320 -0.001 0.000 0.254 41 A C 1.017 177.950 177.584 -1.085 0.000 1.091 41 A CA 0.962 52.003 52.037 -1.659 0.000 0.768 41 A CB -0.294 18.100 19.000 -1.011 0.000 1.028 41 A HN 1.092 nan 8.150 nan 0.000 0.498 42 G N 3.047 111.008 108.800 -1.398 0.000 2.793 42 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.197 42 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.197 42 G C -1.150 173.592 174.900 -0.264 0.000 2.112 42 G CA 0.291 45.110 45.100 -0.468 0.000 1.556 42 G HN 0.555 nan 8.290 nan 0.000 0.534 43 P HA 0.155 nan 4.420 nan 0.000 0.219 43 P C 0.271 177.756 177.300 0.309 0.000 1.154 43 P CA 1.327 64.434 63.100 0.013 0.000 0.826 43 P CB -0.129 31.558 31.700 -0.021 0.000 0.795 44 W N 0.014 121.463 121.300 0.248 0.000 5.121 44 W HA -0.187 4.473 4.660 -0.001 0.000 0.372 44 W C 0.276 177.016 176.519 0.368 0.000 1.394 44 W CA 0.300 57.844 57.345 0.331 0.000 0.885 44 W CB -2.964 26.769 29.460 0.455 0.000 2.520 44 W HN 0.025 nan 8.180 nan 0.000 1.455 45 T N -0.938 113.845 114.554 0.382 0.000 2.910 45 T HA 0.429 4.778 4.350 -0.001 0.000 0.293 45 T C -0.808 173.950 174.700 0.096 0.000 1.015 45 T CA -1.326 60.910 62.100 0.227 0.000 1.094 45 T CB 1.950 70.889 68.868 0.119 0.000 0.968 45 T HN 0.019 nan 8.240 nan 0.000 0.521 46 P HA 0.124 nan 4.420 nan 0.000 0.249 46 P C 0.905 178.030 177.300 -0.292 0.000 1.544 46 P CA -0.150 62.430 63.100 -0.866 0.000 0.932 46 P CB -0.158 30.652 31.700 -1.484 0.000 1.524 47 E N 0.133 120.321 120.200 -0.019 0.000 2.331 47 E HA -0.175 4.174 4.350 -0.001 0.000 0.199 47 E C 1.494 178.191 176.600 0.161 0.000 1.008 47 E CA 1.077 57.516 56.400 0.065 0.000 0.843 47 E CB -0.701 29.049 29.700 0.084 0.000 0.761 47 E HN 0.208 nan 8.360 nan 0.000 0.507 48 A N 1.626 124.624 122.820 0.296 0.000 2.067 48 A HA 0.146 4.466 4.320 -0.001 0.000 0.219 48 A C 2.443 180.228 177.584 0.335 0.000 1.158 48 A CA 1.180 53.455 52.037 0.397 0.000 0.661 48 A CB -0.479 18.846 19.000 0.541 0.000 0.801 48 A HN 0.411 nan 8.150 nan 0.000 0.452 49 A N -0.838 122.185 122.820 0.340 0.000 2.076 49 A HA 0.020 4.339 4.320 -0.001 0.000 0.220 49 A C 2.118 179.801 177.584 0.164 0.000 1.160 49 A CA 1.914 54.127 52.037 0.295 0.000 0.653 49 A CB -0.451 18.698 19.000 0.247 0.000 0.801 49 A HN 0.989 nan 8.150 nan 0.000 0.455 50 V N -1.599 118.386 119.914 0.118 0.000 3.455 50 V HA 0.096 4.215 4.120 -0.001 0.000 0.250 50 V C 1.712 177.819 176.094 0.021 0.000 1.230 50 V CA 1.291 63.628 62.300 0.061 0.000 1.105 50 V CB -0.021 31.826 31.823 0.041 0.000 0.850 50 V HN 0.598 nan 8.190 nan 0.000 0.461 51 E N -0.431 119.788 120.200 0.032 0.000 2.122 51 E HA 0.083 4.433 4.350 -0.001 0.000 0.190 51 E C 0.110 176.481 176.600 -0.382 0.000 0.977 51 E CA 0.736 57.070 56.400 -0.110 0.000 0.820 51 E CB 0.172 29.892 29.700 0.035 0.000 0.770 51 E HN 0.615 nan 8.360 nan 0.000 0.462 52 H N -0.466 118.664 119.070 0.100 0.000 2.596 52 H HA 0.102 4.658 4.556 -0.001 0.000 0.240 52 H C -2.036 173.279 175.328 -0.021 0.000 1.406 52 H CA -1.282 54.783 56.048 0.028 0.000 1.504 52 H CB 1.225 30.985 29.762 -0.005 0.000 1.688 52 H HN 0.093 nan 8.280 nan 0.000 0.546 53 P HA -0.175 nan 4.420 nan 0.000 0.216 53 P C 0.927 178.264 177.300 0.061 0.000 1.153 53 P CA 1.268 64.421 63.100 0.088 0.000 0.848 53 P CB 0.563 32.304 31.700 0.069 0.000 0.787 54 E N 1.014 121.234 120.200 0.034 0.000 2.204 54 E HA -0.102 4.248 4.350 -0.001 0.000 0.195 54 E C 2.210 178.779 176.600 -0.052 0.000 0.990 54 E CA 1.463 57.870 56.400 0.012 0.000 0.821 54 E CB -1.579 28.133 29.700 0.021 0.000 0.750 54 E HN 0.267 nan 8.360 nan 0.000 0.477 55 A N 1.086 123.805 122.820 -0.168 0.000 1.872 55 A HA -0.076 4.243 4.320 -0.001 0.000 0.214 55 A C 2.484 179.939 177.584 -0.214 0.000 1.187 55 A CA 1.409 53.210 52.037 -0.393 0.000 0.614 55 A CB -0.753 17.534 19.000 -1.188 0.000 0.826 55 A HN 0.170 nan 8.150 nan 0.000 0.442 56 V N 0.138 120.009 119.914 -0.073 0.000 2.427 56 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 56 V C 2.611 178.862 176.094 0.261 0.000 1.051 56 V CA 2.168 64.535 62.300 0.111 0.000 1.048 56 V CB -0.880 31.099 31.823 0.260 0.000 0.666 56 V HN 0.656 nan 8.190 nan 0.000 0.456 57 R N 0.149 120.764 120.500 0.192 0.000 2.066 57 R HA -0.237 4.103 4.340 -0.001 0.000 0.232 57 R C 2.433 178.822 176.300 0.147 0.000 1.131 57 R CA 1.958 58.182 56.100 0.206 0.000 0.955 57 R CB -0.275 30.090 30.300 0.107 0.000 0.851 57 R HN 0.472 nan 8.270 nan 0.000 0.432 58 Q N 0.648 120.471 119.800 0.039 0.000 2.124 58 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 58 Q C 1.887 177.843 176.000 -0.072 0.000 0.977 58 Q CA 1.520 57.312 55.803 -0.019 0.000 0.850 58 Q CB -0.391 28.312 28.738 -0.058 0.000 0.901 58 Q HN 0.380 nan 8.270 nan 0.000 0.429 59 L N -0.377 120.766 121.223 -0.133 0.000 2.017 59 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 59 L C 1.867 178.655 176.870 -0.138 0.000 1.073 59 L CA 2.147 56.779 54.840 -0.346 0.000 0.745 59 L CB -0.841 40.832 42.059 -0.644 0.000 0.894 59 L HN 0.381 nan 8.230 nan 0.000 0.432 60 H N -0.792 118.429 119.070 0.252 0.000 2.319 60 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 60 H C 2.413 177.868 175.328 0.212 0.000 1.092 60 H CA 2.171 58.477 56.048 0.431 0.000 1.302 60 H CB 0.032 29.983 29.762 0.316 0.000 1.373 60 H HN 0.247 nan 8.280 nan 0.000 0.497 61 R N 0.476 121.109 120.500 0.222 0.000 2.091 61 R HA -0.151 4.189 4.340 -0.001 0.000 0.238 61 R C 2.243 178.563 176.300 0.033 0.000 1.136 61 R CA 1.711 57.876 56.100 0.108 0.000 0.959 61 R CB -0.092 30.243 30.300 0.058 0.000 0.856 61 R HN 0.528 nan 8.270 nan 0.000 0.437 62 E N -0.345 119.805 120.200 -0.083 0.000 2.085 62 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 62 E C 1.739 178.233 176.600 -0.177 0.000 0.994 62 E CA 1.231 57.510 56.400 -0.203 0.000 0.801 62 E CB -0.124 29.343 29.700 -0.389 0.000 0.743 62 E HN 0.227 nan 8.360 nan 0.000 0.453 63 F N 0.494 120.449 119.950 0.007 0.000 2.146 63 F HA -0.129 4.398 4.527 0.000 0.000 0.298 63 F C 2.206 178.037 175.800 0.052 0.000 1.096 63 F CA 0.619 58.638 58.000 0.031 0.000 1.275 63 F CB -0.595 38.450 39.000 0.075 0.000 1.008 63 F HN 0.035 nan 8.300 nan 0.000 0.480 64 L N 0.476 121.849 121.223 0.250 0.000 2.017 64 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 64 L C 2.603 179.540 176.870 0.113 0.000 1.073 64 L CA 1.743 56.683 54.840 0.167 0.000 0.745 64 L CB -0.619 41.523 42.059 0.139 0.000 0.894 64 L HN 0.058 nan 8.230 nan 0.000 0.432 65 R N -0.652 119.893 120.500 0.076 0.000 2.152 65 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 65 R C 1.895 178.219 176.300 0.040 0.000 1.117 65 R CA 1.139 57.265 56.100 0.043 0.000 0.981 65 R CB -0.246 30.058 30.300 0.007 0.000 0.870 65 R HN 0.500 nan 8.270 nan 0.000 0.451 66 A N -0.707 122.143 122.820 0.050 0.000 2.169 66 A HA 0.185 4.505 4.320 -0.001 0.000 0.212 66 A C 1.427 179.045 177.584 0.057 0.000 1.153 66 A CA 0.990 53.053 52.037 0.042 0.000 0.756 66 A CB 0.097 19.134 19.000 0.063 0.000 0.813 66 A HN 0.567 nan 8.150 nan 0.000 0.471 67 G N -1.800 107.051 108.800 0.085 0.000 2.227 67 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.168 67 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.168 67 G C 0.264 175.212 174.900 0.079 0.000 1.006 67 G CA 0.091 45.236 45.100 0.074 0.000 0.684 67 G HN 0.483 nan 8.290 nan 0.000 0.489 68 S N 1.018 116.781 115.700 0.105 0.000 2.549 68 S HA 0.273 4.743 4.470 -0.001 0.000 0.286 68 S C 1.026 175.661 174.600 0.058 0.000 1.314 68 S CA 0.004 58.246 58.200 0.071 0.000 1.062 68 S CB 0.766 64.031 63.200 0.109 0.000 0.865 68 S HN 0.394 nan 8.310 nan 0.000 0.498 69 N N 0.985 119.687 118.700 0.003 0.000 2.205 69 N HA 0.145 4.885 4.740 -0.001 0.000 0.201 69 N C -0.808 174.707 175.510 0.008 0.000 1.128 69 N CA 0.252 53.306 53.050 0.005 0.000 0.867 69 N CB 0.732 39.200 38.487 -0.031 0.000 0.996 69 N HN 0.240 nan 8.380 nan 0.000 0.503 70 V N 2.097 122.013 119.914 0.004 0.000 2.569 70 V HA 0.357 4.476 4.120 -0.001 0.000 0.301 70 V C -0.498 175.609 176.094 0.021 0.000 1.044 70 V CA -0.538 61.776 62.300 0.025 0.000 0.874 70 V CB 2.376 34.245 31.823 0.075 0.000 1.002 70 V HN 0.021 nan 8.190 nan 0.000 0.424 71 M N 4.173 123.776 119.600 0.004 0.000 2.289 71 M HA 0.402 4.881 4.480 -0.001 0.000 0.354 71 M C -0.011 176.260 176.300 -0.048 0.000 1.210 71 M CA -0.134 55.205 55.300 0.065 0.000 1.174 71 M CB 0.717 33.327 32.600 0.017 0.000 1.297 71 M HN 0.668 nan 8.290 nan 0.000 0.423 72 Q N 1.285 121.029 119.800 -0.093 0.000 2.300 72 Q HA 0.117 4.456 4.340 -0.001 0.000 0.280 72 Q C 0.073 175.985 176.000 -0.146 0.000 1.033 72 Q CA 0.484 56.178 55.803 -0.181 0.000 0.903 72 Q CB 0.650 29.274 28.738 -0.191 0.000 1.195 72 Q HN 0.466 nan 8.270 nan 0.000 0.386 73 T N 3.066 117.532 114.554 -0.146 0.000 2.888 73 T HA -0.021 4.329 4.350 -0.001 0.000 0.301 73 T C 0.054 174.792 174.700 0.063 0.000 1.001 73 T CA -0.087 62.000 62.100 -0.022 0.000 1.147 73 T CB 0.066 68.938 68.868 0.007 0.000 0.931 73 T HN 0.421 nan 8.240 nan 0.000 0.541 74 F N 4.606 124.502 119.950 -0.089 0.000 2.659 74 F HA 0.060 4.587 4.527 -0.001 0.000 0.356 74 F C 1.219 177.068 175.800 0.082 0.000 1.273 74 F CA -0.467 57.491 58.000 -0.070 0.000 1.243 74 F CB -0.363 38.650 39.000 0.021 0.000 1.683 74 F HN 0.673 nan 8.300 nan 0.000 0.679 75 T N 0.376 115.009 114.554 0.131 0.000 3.231 75 T HA 0.150 4.500 4.350 -0.001 0.000 0.292 75 T C 0.047 174.809 174.700 0.104 0.000 1.001 75 T CA -0.358 61.795 62.100 0.089 0.000 0.920 75 T CB -0.800 68.231 68.868 0.272 0.000 1.140 75 T HN 0.342 nan 8.240 nan 0.000 0.525 76 F N 3.824 123.745 119.950 -0.049 0.000 2.602 76 F HA 0.347 4.873 4.527 -0.001 0.000 0.385 76 F C 0.387 176.163 175.800 -0.040 0.000 1.063 76 F CA 0.205 58.127 58.000 -0.130 0.000 1.233 76 F CB -0.287 38.585 39.000 -0.213 0.000 1.067 76 F HN 0.426 nan 8.300 nan 0.000 0.564 77 Y N 2.328 122.286 120.300 -0.569 0.000 2.513 77 Y HA -0.243 4.306 4.550 -0.001 0.000 0.386 77 Y C 1.297 177.105 175.900 -0.154 0.000 1.687 77 Y CA -0.032 57.830 58.100 -0.397 0.000 1.426 77 Y CB -1.428 36.798 38.460 -0.390 0.000 2.055 77 Y HN 1.170 nan 8.280 nan 0.000 0.260 78 A N -0.195 122.671 122.820 0.078 0.000 5.395 78 A HA -0.103 4.216 4.320 -0.001 0.000 0.324 78 A C 0.472 178.075 177.584 0.032 0.000 1.813 78 A CA 3.487 55.540 52.037 0.027 0.000 0.714 78 A CB -1.984 17.017 19.000 0.001 0.000 1.374 78 A HN 2.444 nan 8.150 nan 0.000 0.390 102 A N 1.052 123.900 122.820 0.047 0.000 2.238 102 A HA 0.476 4.796 4.320 -0.001 0.000 0.208 102 A C 1.856 179.490 177.584 0.083 0.000 1.177 102 A CA 1.434 53.504 52.037 0.055 0.000 0.804 102 A CB -0.599 18.433 19.000 0.053 0.000 0.823 102 A HN 0.344 nan 8.150 nan 0.000 0.482 103 A N 0.540 123.426 122.820 0.111 0.000 1.851 103 A HA 0.077 4.397 4.320 -0.001 0.000 0.216 103 A C 2.503 180.152 177.584 0.107 0.000 1.195 103 A CA 2.047 54.181 52.037 0.161 0.000 0.622 103 A CB -1.174 17.943 19.000 0.194 0.000 0.831 103 A HN 1.129 nan 8.150 nan 0.000 0.444 104 A N -0.165 122.721 122.820 0.111 0.000 1.948 104 A HA -0.263 4.057 4.320 -0.001 0.000 0.220 104 A C 1.783 179.380 177.584 0.022 0.000 1.177 104 A CA 2.087 54.175 52.037 0.086 0.000 0.636 104 A CB -0.685 18.408 19.000 0.156 0.000 0.815 104 A HN 0.560 nan 8.150 nan 0.000 0.449 105 D N 0.033 120.450 120.400 0.028 0.000 2.084 105 D HA -0.125 4.515 4.640 -0.001 0.000 0.194 105 D C 1.978 178.265 176.300 -0.022 0.000 0.990 105 D CA 1.473 55.477 54.000 0.008 0.000 0.826 105 D CB -0.406 40.406 40.800 0.020 0.000 0.971 105 D HN 0.539 nan 8.370 nan 0.000 0.453 106 I N 1.626 122.188 120.570 -0.012 0.000 2.118 106 I HA -0.313 3.857 4.170 -0.001 0.000 0.241 106 I C 2.638 178.633 176.117 -0.204 0.000 1.070 106 I CA 1.305 62.579 61.300 -0.043 0.000 1.327 106 I CB -0.409 37.619 38.000 0.046 0.000 1.034 106 I HN -0.078 nan 8.210 nan 0.000 0.405 107 A N 0.709 123.339 122.820 -0.317 0.000 1.908 107 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 107 A C 2.353 179.789 177.584 -0.247 0.000 1.181 107 A CA 2.224 53.960 52.037 -0.503 0.000 0.627 107 A CB -0.616 18.188 19.000 -0.327 0.000 0.818 107 A HN 0.319 nan 8.150 nan 0.000 0.445 108 R N -0.145 120.275 120.500 -0.134 0.000 2.073 108 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 108 R C 2.442 178.705 176.300 -0.060 0.000 1.134 108 R CA 2.125 58.180 56.100 -0.075 0.000 0.952 108 R CB -0.646 29.631 30.300 -0.039 0.000 0.850 108 R HN 0.726 nan 8.270 nan 0.000 0.433 109 Q N -0.358 119.408 119.800 -0.056 0.000 2.096 109 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 109 Q C 1.671 177.655 176.000 -0.027 0.000 0.982 109 Q CA 2.098 57.883 55.803 -0.031 0.000 0.850 109 Q CB 0.044 28.771 28.738 -0.019 0.000 0.901 109 Q HN 0.310 nan 8.270 nan 0.000 0.422 110 V N 0.871 120.755 119.914 -0.050 0.000 2.488 110 V HA -0.135 3.984 4.120 -0.001 0.000 0.246 110 V C 2.406 178.499 176.094 -0.001 0.000 1.046 110 V CA 1.409 63.702 62.300 -0.012 0.000 1.053 110 V CB -0.871 30.956 31.823 0.007 0.000 0.679 110 V HN 0.516 nan 8.190 nan 0.000 0.458 111 A N -0.137 122.665 122.820 -0.029 0.000 1.972 111 A HA -0.255 4.065 4.320 -0.001 0.000 0.219 111 A C 1.933 179.517 177.584 -0.001 0.000 1.169 111 A CA 1.926 53.958 52.037 -0.008 0.000 0.635 111 A CB -0.573 18.410 19.000 -0.029 0.000 0.810 111 A HN 0.507 nan 8.150 nan 0.000 0.446 112 D N -0.080 120.315 120.400 -0.008 0.000 2.309 112 D HA -0.089 4.551 4.640 -0.001 0.000 0.212 112 D C 1.360 177.662 176.300 0.003 0.000 0.968 112 D CA 0.957 54.956 54.000 -0.003 0.000 0.882 112 D CB -0.200 40.597 40.800 -0.005 0.000 0.918 112 D HN 0.686 nan 8.370 nan 0.000 0.503 113 E N -0.253 119.953 120.200 0.009 0.000 2.489 113 E HA 0.301 4.650 4.350 -0.001 0.000 0.193 113 E C 1.025 177.636 176.600 0.019 0.000 1.057 113 E CA -0.169 56.240 56.400 0.015 0.000 0.866 113 E CB 0.816 30.529 29.700 0.021 0.000 0.916 113 E HN 0.100 nan 8.360 nan 0.000 0.500 114 G N 0.926 109.737 108.800 0.019 0.000 2.554 114 G HA2 0.046 4.006 3.960 -0.001 0.000 0.306 114 G HA3 0.046 4.006 3.960 -0.001 0.000 0.306 114 G C -1.703 173.206 174.900 0.015 0.000 1.320 114 G CA -0.899 44.214 45.100 0.022 0.000 0.800 114 G HN -0.007 nan 8.290 nan 0.000 0.481 115 D N 0.403 120.812 120.400 0.015 0.000 2.545 115 D HA 0.535 5.175 4.640 -0.001 0.000 0.227 115 D C 0.370 176.686 176.300 0.026 0.000 1.150 115 D CA 0.780 54.784 54.000 0.006 0.000 1.046 115 D CB -0.296 40.495 40.800 -0.015 0.000 1.098 115 D HN 0.703 nan 8.370 nan 0.000 0.502 116 A N 2.448 125.282 122.820 0.024 0.000 2.556 116 A HA 0.737 5.057 4.320 -0.001 0.000 0.294 116 A C -1.311 176.289 177.584 0.025 0.000 1.091 116 A CA -0.789 51.267 52.037 0.031 0.000 0.704 116 A CB 1.179 20.203 19.000 0.040 0.000 1.300 116 A HN 0.376 nan 8.150 nan 0.000 0.406 117 L N 0.625 121.869 121.223 0.036 0.000 2.323 117 L HA 0.680 5.020 4.340 -0.001 0.000 0.265 117 L C -0.661 176.183 176.870 -0.043 0.000 1.012 117 L CA -1.238 53.623 54.840 0.034 0.000 0.820 117 L CB 1.954 44.098 42.059 0.142 0.000 1.334 117 L HN 0.426 nan 8.230 nan 0.000 0.427 118 V N 1.215 121.067 119.914 -0.103 0.000 2.481 118 V HA 0.674 4.793 4.120 -0.001 0.000 0.286 118 V C 0.155 176.007 176.094 -0.403 0.000 1.042 118 V CA -0.400 61.782 62.300 -0.197 0.000 0.928 118 V CB 1.464 33.200 31.823 -0.145 0.000 0.986 118 V HN 0.843 nan 8.190 nan 0.000 0.462 119 A N 3.463 125.977 122.820 -0.509 0.000 2.319 119 A HA 0.776 5.095 4.320 -0.001 0.000 0.310 119 A C 0.223 177.412 177.584 -0.658 0.000 1.152 119 A CA -0.252 51.299 52.037 -0.810 0.000 0.783 119 A CB 1.227 19.637 19.000 -0.983 0.000 1.184 119 A HN 1.024 nan 8.150 nan 0.000 0.474 120 G N 1.254 109.566 108.800 -0.813 0.000 2.333 120 G HA2 0.524 4.484 3.960 -0.001 0.000 0.290 120 G HA3 0.524 4.484 3.960 -0.001 0.000 0.290 120 G C 0.175 174.479 174.900 -0.993 0.000 1.150 120 G CA 0.258 44.468 45.100 -1.484 0.000 0.895 120 G HN 1.115 nan 8.290 nan 0.000 0.444 121 G N -0.163 108.229 108.800 -0.680 0.000 2.448 121 G HA2 0.727 4.687 3.960 -0.001 0.000 0.324 121 G HA3 0.727 4.687 3.960 -0.001 0.000 0.324 121 G C -0.710 174.208 174.900 0.030 0.000 1.203 121 G CA -0.440 44.527 45.100 -0.221 0.000 0.954 121 G HN 1.454 nan 8.290 nan 0.000 0.480 122 V N -0.434 119.507 119.914 0.044 0.000 2.709 122 V HA 0.911 5.030 4.120 -0.001 0.000 0.308 122 V C -0.121 175.930 176.094 -0.072 0.000 1.062 122 V CA -0.572 61.761 62.300 0.055 0.000 0.901 122 V CB 1.284 33.098 31.823 -0.014 0.000 1.003 122 V HN 1.129 nan 8.190 nan 0.000 0.425 123 S N 3.426 119.049 115.700 -0.130 0.000 2.704 123 S HA 0.611 5.081 4.470 -0.001 0.000 0.305 123 S C -0.166 174.180 174.600 -0.423 0.000 1.107 123 S CA -0.690 57.252 58.200 -0.428 0.000 0.993 123 S CB 1.474 64.529 63.200 -0.242 0.000 1.110 123 S HN 1.421 nan 8.310 nan 0.000 0.534 124 Q N 0.240 119.565 119.800 -0.792 0.000 2.326 124 Q HA 0.127 4.467 4.340 -0.001 0.000 0.314 124 Q C -0.185 175.947 176.000 0.219 0.000 1.091 124 Q CA 0.124 55.877 55.803 -0.083 0.000 0.974 124 Q CB -0.060 28.627 28.738 -0.085 0.000 1.220 124 Q HN 0.600 nan 8.270 nan 0.000 0.398 125 T N 2.113 116.883 114.554 0.360 0.000 2.909 125 T HA 0.313 4.663 4.350 -0.001 0.000 0.286 125 T C -1.988 172.783 174.700 0.118 0.000 1.002 125 T CA -2.240 59.990 62.100 0.217 0.000 1.074 125 T CB 0.935 69.892 68.868 0.148 0.000 0.984 125 T HN 0.536 nan 8.240 nan 0.000 0.495 126 P HA 0.120 nan 4.420 nan 0.000 0.237 126 P C 1.157 178.482 177.300 0.042 0.000 1.178 126 P CA 0.370 63.469 63.100 -0.001 0.000 0.766 126 P CB 0.232 31.882 31.700 -0.084 0.000 0.876 127 S N -1.223 114.512 115.700 0.059 0.000 2.357 127 S HA -0.156 4.314 4.470 -0.001 0.000 0.221 127 S C 1.679 176.346 174.600 0.113 0.000 1.031 127 S CA 0.761 58.993 58.200 0.054 0.000 0.982 127 S CB -1.055 62.155 63.200 0.016 0.000 0.853 127 S HN 0.174 nan 8.310 nan 0.000 0.458 128 Y N 2.251 122.581 120.300 0.049 0.000 2.352 128 Y HA -0.001 4.548 4.550 -0.001 0.000 0.292 128 Y C 1.948 177.871 175.900 0.039 0.000 1.136 128 Y CA 0.349 58.498 58.100 0.082 0.000 1.227 128 Y CB -0.470 38.045 38.460 0.092 0.000 0.991 128 Y HN 0.181 nan 8.280 nan 0.000 0.545 129 L N -0.174 121.200 121.223 0.251 0.000 1.971 129 L HA -0.203 4.136 4.340 -0.001 0.000 0.215 129 L C 1.761 178.708 176.870 0.128 0.000 1.072 129 L CA 2.395 57.329 54.840 0.156 0.000 0.758 129 L CB -1.010 41.098 42.059 0.082 0.000 0.889 129 L HN 0.052 nan 8.230 nan 0.000 0.433 130 S N 0.195 115.945 115.700 0.082 0.000 2.767 130 S HA 0.503 4.973 4.470 -0.001 0.000 0.253 130 S C 0.980 175.596 174.600 0.027 0.000 1.082 130 S CA 0.341 58.570 58.200 0.048 0.000 1.148 130 S CB -0.927 62.289 63.200 0.026 0.000 0.808 130 S HN 0.834 nan 8.310 nan 0.000 0.466 131 A N 1.817 124.652 122.820 0.026 0.000 5.002 131 A HA -0.323 3.997 4.320 -0.001 0.000 0.326 131 A C 0.397 177.909 177.584 -0.120 0.000 1.875 131 A CA 1.235 53.219 52.037 -0.088 0.000 0.708 131 A CB -1.533 17.441 19.000 -0.044 0.000 1.371 131 A HN 0.561 nan 8.150 nan 0.000 0.378 132 K N -1.099 119.257 120.400 -0.073 0.000 6.958 132 K HA -0.043 4.276 4.320 -0.001 0.000 0.740 132 K C 0.523 177.075 176.600 -0.080 0.000 2.386 132 K CA 0.569 56.819 56.287 -0.062 0.000 1.731 132 K CB -1.444 31.034 32.500 -0.037 0.000 1.907 132 K HN 2.119 nan 8.250 nan 0.000 0.304 133 S N 1.382 117.030 115.700 -0.086 0.000 2.960 133 S HA -0.204 4.266 4.470 -0.001 0.000 0.256 133 S C 1.255 175.719 174.600 -0.227 0.000 1.474 133 S CA 0.681 58.805 58.200 -0.126 0.000 1.020 133 S CB 0.431 63.551 63.200 -0.133 0.000 0.870 133 S HN 0.785 nan 8.310 nan 0.000 0.530 134 E N -0.179 119.736 120.200 -0.474 0.000 2.158 134 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 134 E C 1.890 178.186 176.600 -0.506 0.000 0.982 134 E CA 1.189 57.027 56.400 -0.937 0.000 0.823 134 E CB -0.435 28.537 29.700 -1.212 0.000 0.766 134 E HN 0.784 nan 8.360 nan 0.000 0.468 135 T N 0.641 115.006 114.554 -0.316 0.000 2.674 135 T HA -0.170 4.180 4.350 -0.001 0.000 0.265 135 T C 1.637 176.238 174.700 -0.165 0.000 1.039 135 T CA 1.557 63.534 62.100 -0.206 0.000 1.150 135 T CB -0.247 68.533 68.868 -0.146 0.000 0.864 135 T HN 0.129 nan 8.240 nan 0.000 0.427 136 E N 0.469 120.583 120.200 -0.143 0.000 2.085 136 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 136 E C 2.131 178.643 176.600 -0.146 0.000 0.994 136 E CA 0.731 57.063 56.400 -0.114 0.000 0.801 136 E CB -0.685 28.964 29.700 -0.085 0.000 0.743 136 E HN 0.225 nan 8.360 nan 0.000 0.453 137 V N 0.623 120.436 119.914 -0.167 0.000 2.237 137 V HA -0.299 3.821 4.120 -0.001 0.000 0.245 137 V C 1.639 177.446 176.094 -0.479 0.000 1.046 137 V CA 2.268 64.396 62.300 -0.288 0.000 1.007 137 V CB -0.217 31.581 31.823 -0.042 0.000 0.638 137 V HN 0.221 nan 8.190 nan 0.000 0.445 138 K N -0.386 119.859 120.400 -0.258 0.000 2.442 138 K HA -0.198 4.122 4.320 -0.001 0.000 0.199 138 K C 2.005 178.579 176.600 -0.043 0.000 1.044 138 K CA 1.195 57.430 56.287 -0.086 0.000 0.941 138 K CB -0.131 32.346 32.500 -0.039 0.000 0.759 138 K HN 0.311 nan 8.250 nan 0.000 0.472 139 K N 0.514 120.853 120.400 -0.102 0.000 2.098 139 K HA -0.013 4.307 4.320 -0.001 0.000 0.203 139 K C 1.631 178.218 176.600 -0.022 0.000 1.051 139 K CA 0.819 57.076 56.287 -0.049 0.000 0.957 139 K CB -0.058 32.404 32.500 -0.064 0.000 0.738 139 K HN -0.122 nan 8.250 nan 0.000 0.447 140 V N 0.912 120.779 119.914 -0.078 0.000 2.261 140 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 140 V C 2.126 178.327 176.094 0.179 0.000 1.047 140 V CA 2.029 64.327 62.300 -0.004 0.000 1.015 140 V CB -0.642 31.137 31.823 -0.073 0.000 0.642 140 V HN 0.244 nan 8.190 nan 0.000 0.446 141 F N -0.771 119.244 119.950 0.108 0.000 2.095 141 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 141 F C 2.417 178.271 175.800 0.089 0.000 1.104 141 F CA 1.184 59.263 58.000 0.133 0.000 1.232 141 F CB -0.448 38.657 39.000 0.175 0.000 0.987 141 F HN 0.176 nan 8.300 nan 0.000 0.475 142 L N 0.769 122.147 121.223 0.258 0.000 2.081 142 L HA -0.268 4.072 4.340 -0.001 0.000 0.212 142 L C 2.327 179.243 176.870 0.078 0.000 1.080 142 L CA 1.794 56.719 54.840 0.143 0.000 0.754 142 L CB -0.889 41.223 42.059 0.088 0.000 0.893 142 L HN 0.166 nan 8.230 nan 0.000 0.433 143 Q N -1.319 118.515 119.800 0.057 0.000 2.084 143 Q HA -0.255 4.084 4.340 -0.001 0.000 0.202 143 Q C 2.161 178.122 176.000 -0.064 0.000 0.978 143 Q CA 1.951 57.753 55.803 -0.002 0.000 0.844 143 Q CB -0.220 28.517 28.738 -0.003 0.000 0.898 143 Q HN 0.671 nan 8.270 nan 0.000 0.426 144 Q N 0.175 119.946 119.800 -0.048 0.000 2.083 144 Q HA -0.120 4.219 4.340 -0.001 0.000 0.198 144 Q C 2.152 177.927 176.000 -0.374 0.000 0.969 144 Q CA 0.759 56.408 55.803 -0.255 0.000 0.838 144 Q CB -0.138 28.570 28.738 -0.051 0.000 0.900 144 Q HN 0.241 nan 8.270 nan 0.000 0.436 145 L N 1.444 122.666 121.223 -0.002 0.000 2.131 145 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 145 L C 1.746 178.641 176.870 0.042 0.000 1.092 145 L CA 1.812 56.733 54.840 0.136 0.000 0.759 145 L CB -0.210 41.950 42.059 0.169 0.000 0.903 145 L HN 0.118 nan 8.230 nan 0.000 0.435 146 E N -1.219 118.967 120.200 -0.024 0.000 2.150 146 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 146 E C 2.127 178.685 176.600 -0.069 0.000 0.985 146 E CA 1.290 57.675 56.400 -0.024 0.000 0.814 146 E CB -0.030 29.655 29.700 -0.024 0.000 0.752 146 E HN 0.430 nan 8.360 nan 0.000 0.466 147 V N 0.513 120.308 119.914 -0.199 0.000 2.270 147 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 147 V C 1.809 177.813 176.094 -0.150 0.000 1.043 147 V CA 1.598 63.748 62.300 -0.250 0.000 1.014 147 V CB -0.517 31.028 31.823 -0.463 0.000 0.645 147 V HN 0.222 nan 8.190 nan 0.000 0.447 148 F N -0.967 118.990 119.950 0.011 0.000 2.365 148 F HA -0.082 4.445 4.527 -0.001 0.000 0.300 148 F C 2.158 177.962 175.800 0.006 0.000 1.090 148 F CA 1.107 59.106 58.000 -0.001 0.000 1.408 148 F CB -0.929 38.067 39.000 -0.006 0.000 1.060 148 F HN 0.124 nan 8.300 nan 0.000 0.534 149 M N 0.413 120.100 119.600 0.145 0.000 2.123 149 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 149 M C 2.047 178.385 176.300 0.064 0.000 1.069 149 M CA 1.807 57.164 55.300 0.095 0.000 1.133 149 M CB -0.355 32.283 32.600 0.063 0.000 1.356 149 M HN -0.104 nan 8.290 nan 0.000 0.415 150 K N -0.760 119.662 120.400 0.037 0.000 2.148 150 K HA -0.075 4.245 4.320 -0.001 0.000 0.204 150 K C 1.301 177.922 176.600 0.035 0.000 1.050 150 K CA 0.752 57.054 56.287 0.025 0.000 0.942 150 K CB 0.023 32.525 32.500 0.002 0.000 0.724 150 K HN 0.086 nan 8.250 nan 0.000 0.446 151 K N 0.842 121.276 120.400 0.056 0.000 2.387 151 K HA 0.032 4.351 4.320 -0.001 0.000 0.198 151 K C -0.460 176.176 176.600 0.061 0.000 1.022 151 K CA -0.096 56.226 56.287 0.058 0.000 1.128 151 K CB -0.439 32.104 32.500 0.072 0.000 0.853 151 K HN 0.280 nan 8.250 nan 0.000 0.523 152 N N 1.343 120.084 118.700 0.067 0.000 2.614 152 N HA -0.184 4.555 4.740 -0.001 0.000 0.276 152 N C -0.208 175.328 175.510 0.044 0.000 1.119 152 N CA 0.125 53.209 53.050 0.056 0.000 0.742 152 N CB -0.543 37.967 38.487 0.039 0.000 0.900 152 N HN -0.023 nan 8.380 nan 0.000 0.549 153 V N -0.862 119.080 119.914 0.047 0.000 2.953 153 V HA 0.235 4.355 4.120 -0.001 0.000 0.304 153 V C 1.403 177.486 176.094 -0.017 0.000 1.073 153 V CA -0.099 62.187 62.300 -0.025 0.000 1.064 153 V CB 1.475 33.229 31.823 -0.115 0.000 1.047 153 V HN 0.265 nan 8.190 nan 0.000 0.478 154 D N 1.313 121.688 120.400 -0.041 0.000 2.117 154 D HA 0.079 4.718 4.640 -0.001 0.000 0.198 154 D C 0.362 176.772 176.300 0.184 0.000 0.982 154 D CA 2.343 56.383 54.000 0.066 0.000 0.828 154 D CB 0.134 41.000 40.800 0.109 0.000 0.967 154 D HN 0.743 nan 8.370 nan 0.000 0.464 155 F N -1.472 118.459 119.950 -0.033 0.000 2.831 155 F HA 0.545 5.072 4.527 -0.000 0.000 0.318 155 F C -1.860 173.894 175.800 -0.076 0.000 1.174 155 F CA -1.337 56.645 58.000 -0.030 0.000 0.918 155 F CB 0.874 39.870 39.000 -0.007 0.000 1.364 155 F HN -0.372 nan 8.300 nan 0.000 0.475 156 L N 1.765 123.099 121.223 0.186 0.000 2.319 156 L HA 0.695 5.035 4.340 -0.001 0.000 0.267 156 L C -0.988 175.938 176.870 0.094 0.000 1.011 156 L CA -0.917 53.909 54.840 -0.023 0.000 0.818 156 L CB 2.296 44.361 42.059 0.010 0.000 1.316 156 L HN 0.587 nan 8.230 nan 0.000 0.432 157 I N 1.646 122.188 120.570 -0.047 0.000 2.468 157 I HA 0.386 4.555 4.170 -0.001 0.000 0.284 157 I C -0.185 175.949 176.117 0.027 0.000 1.038 157 I CA -0.521 60.786 61.300 0.012 0.000 1.083 157 I CB 1.951 39.932 38.000 -0.033 0.000 1.223 157 I HN 0.619 nan 8.210 nan 0.000 0.443 158 A N 6.021 128.891 122.820 0.084 0.000 2.437 158 A HA 0.365 4.685 4.320 -0.001 0.000 0.303 158 A C -0.032 177.758 177.584 0.343 0.000 1.324 158 A CA -0.034 52.158 52.037 0.258 0.000 0.983 158 A CB 0.043 19.096 19.000 0.088 0.000 1.142 158 A HN 0.778 nan 8.150 nan 0.000 0.541 159 E N 1.831 122.135 120.200 0.175 0.000 2.221 159 E HA 0.435 4.785 4.350 -0.001 0.000 0.268 159 E C -0.773 175.695 176.600 -0.221 0.000 0.933 159 E CA -0.970 55.434 56.400 0.007 0.000 0.809 159 E CB 0.834 30.539 29.700 0.008 0.000 1.190 159 E HN 0.658 nan 8.360 nan 0.000 0.406 160 Y N 2.228 122.387 120.300 -0.234 0.000 3.001 160 Y HA -0.242 4.308 4.550 -0.000 0.000 0.187 160 Y C -1.825 173.817 175.900 -0.430 0.000 1.462 160 Y CA 0.316 58.261 58.100 -0.259 0.000 0.936 160 Y CB -1.031 37.411 38.460 -0.030 0.000 1.337 160 Y HN 0.403 nan 8.280 nan 0.000 0.428 161 F N 1.702 121.522 119.950 -0.218 0.000 2.444 161 F HA 0.331 4.858 4.527 -0.000 0.000 0.342 161 F C 1.166 176.773 175.800 -0.321 0.000 1.121 161 F CA -0.711 57.144 58.000 -0.241 0.000 0.997 161 F CB 1.475 40.375 39.000 -0.168 0.000 1.130 161 F HN 0.199 nan 8.300 nan 0.000 0.454 162 E N 1.050 121.141 120.200 -0.182 0.000 2.447 162 E HA 0.057 4.407 4.350 -0.001 0.000 0.195 162 E C -0.387 176.274 176.600 0.102 0.000 1.028 162 E CA 0.318 56.653 56.400 -0.109 0.000 0.876 162 E CB 0.271 29.905 29.700 -0.110 0.000 0.885 162 E HN 0.596 nan 8.360 nan 0.000 0.500 163 H N -0.499 118.389 119.070 -0.304 0.000 2.609 163 H HA 0.153 4.709 4.556 -0.000 0.000 0.344 163 H C 0.814 175.942 175.328 -0.334 0.000 1.040 163 H CA -0.847 54.946 56.048 -0.425 0.000 1.216 163 H CB 2.208 31.522 29.762 -0.747 0.000 1.529 163 H HN -0.151 nan 8.280 nan 0.000 0.519 164 V N 2.511 122.345 119.914 -0.133 0.000 2.392 164 V HA -0.299 3.821 4.120 -0.001 0.000 0.249 164 V C 2.330 178.276 176.094 -0.246 0.000 1.059 164 V CA 2.379 64.587 62.300 -0.153 0.000 1.051 164 V CB -0.391 31.376 31.823 -0.094 0.000 0.658 164 V HN 0.811 nan 8.190 nan 0.000 0.455 165 E N 0.862 120.908 120.200 -0.257 0.000 2.051 165 E HA -0.316 4.034 4.350 -0.001 0.000 0.192 165 E C 2.243 178.273 176.600 -0.950 0.000 0.991 165 E CA 1.866 57.984 56.400 -0.469 0.000 0.799 165 E CB -0.330 29.210 29.700 -0.266 0.000 0.748 165 E HN 0.728 nan 8.360 nan 0.000 0.449 166 E N 0.008 119.740 120.200 -0.780 0.000 2.150 166 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 166 E C 1.944 178.223 176.600 -0.535 0.000 0.985 166 E CA 0.963 56.986 56.400 -0.629 0.000 0.814 166 E CB -0.175 29.192 29.700 -0.555 0.000 0.752 166 E HN 0.401 nan 8.360 nan 0.000 0.466 167 A N 0.467 122.863 122.820 -0.706 0.000 1.930 167 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 167 A C 2.367 179.607 177.584 -0.575 0.000 1.175 167 A CA 1.220 52.626 52.037 -1.051 0.000 0.627 167 A CB -0.556 18.079 19.000 -0.608 0.000 0.815 167 A HN 0.220 nan 8.150 nan 0.000 0.443 168 V N -1.293 118.394 119.914 -0.378 0.000 2.295 168 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 168 V C 2.447 178.564 176.094 0.038 0.000 1.049 168 V CA 1.814 64.012 62.300 -0.169 0.000 1.024 168 V CB -0.987 30.751 31.823 -0.141 0.000 0.648 168 V HN 0.786 nan 8.190 nan 0.000 0.447 169 W N 0.210 121.513 121.300 0.005 0.000 2.338 169 W HA -0.141 4.518 4.660 -0.001 0.000 0.304 169 W C 2.738 179.338 176.519 0.135 0.000 1.212 169 W CA 1.363 58.764 57.345 0.094 0.000 1.264 169 W CB -1.655 27.902 29.460 0.162 0.000 1.142 169 W HN 0.320 nan 8.180 nan 0.000 0.512 170 A N 0.416 123.409 122.820 0.287 0.000 1.865 170 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 170 A C 2.249 179.830 177.584 -0.005 0.000 1.191 170 A CA 2.745 54.799 52.037 0.028 0.000 0.623 170 A CB -1.156 17.489 19.000 -0.592 0.000 0.826 170 A HN 0.041 nan 8.150 nan 0.000 0.444 171 V N 0.382 120.258 119.914 -0.063 0.000 2.332 171 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 171 V C 2.407 178.530 176.094 0.048 0.000 1.055 171 V CA 2.430 64.719 62.300 -0.020 0.000 1.038 171 V CB -1.010 30.786 31.823 -0.046 0.000 0.651 171 V HN 0.679 nan 8.190 nan 0.000 0.450 172 E N -0.073 120.183 120.200 0.093 0.000 2.118 172 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 172 E C 2.225 178.891 176.600 0.109 0.000 0.992 172 E CA 1.850 58.315 56.400 0.108 0.000 0.804 172 E CB -0.335 29.455 29.700 0.149 0.000 0.741 172 E HN 0.644 nan 8.360 nan 0.000 0.458 173 T N 1.525 116.165 114.554 0.144 0.000 2.812 173 T HA -0.038 4.311 4.350 -0.001 0.000 0.264 173 T C 2.034 176.805 174.700 0.118 0.000 1.042 173 T CA 0.639 62.827 62.100 0.146 0.000 1.140 173 T CB -0.133 68.870 68.868 0.225 0.000 0.870 173 T HN 0.065 nan 8.240 nan 0.000 0.445 174 L N 1.456 122.740 121.223 0.103 0.000 2.027 174 L HA 0.009 4.348 4.340 -0.001 0.000 0.206 174 L C 2.640 179.557 176.870 0.079 0.000 1.074 174 L CA 1.269 56.163 54.840 0.091 0.000 0.745 174 L CB -0.927 41.171 42.059 0.065 0.000 0.898 174 L HN 0.329 nan 8.230 nan 0.000 0.433 175 I N -1.100 119.510 120.570 0.066 0.000 2.423 175 I HA -0.169 4.001 4.170 -0.001 0.000 0.254 175 I C 1.910 178.062 176.117 0.058 0.000 1.151 175 I CA 1.181 62.515 61.300 0.057 0.000 1.421 175 I CB -0.664 37.364 38.000 0.047 0.000 1.079 175 I HN 0.109 nan 8.210 nan 0.000 0.431 176 A N 1.321 124.180 122.820 0.064 0.000 2.604 176 A HA 0.276 4.596 4.320 -0.001 0.000 0.248 176 A C 1.523 179.144 177.584 0.061 0.000 1.466 176 A CA 0.569 52.641 52.037 0.058 0.000 1.222 176 A CB -0.847 18.188 19.000 0.059 0.000 0.945 176 A HN 0.687 nan 8.150 nan 0.000 0.600 177 S N -3.683 112.056 115.700 0.064 0.000 2.733 177 S HA 0.429 4.899 4.470 -0.001 0.000 0.270 177 S C 1.355 175.992 174.600 0.061 0.000 1.062 177 S CA 0.921 59.161 58.200 0.068 0.000 1.256 177 S CB -0.114 63.138 63.200 0.086 0.000 1.187 177 S HN 1.854 nan 8.310 nan 0.000 0.666 178 G N 2.192 111.026 108.800 0.057 0.000 2.383 178 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.229 178 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.229 178 G C 0.028 174.964 174.900 0.059 0.000 1.089 178 G CA 0.209 45.340 45.100 0.051 0.000 0.640 178 G HN 0.526 nan 8.290 nan 0.000 0.510 179 K N 2.020 122.464 120.400 0.073 0.000 2.414 179 K HA 0.376 4.696 4.320 -0.001 0.000 0.272 179 K C -2.298 174.361 176.600 0.098 0.000 0.993 179 K CA -1.374 54.968 56.287 0.093 0.000 0.964 179 K CB 0.186 32.749 32.500 0.105 0.000 0.925 179 K HN 0.220 nan 8.250 nan 0.000 0.487 180 P HA 0.080 nan 4.420 nan 0.000 0.271 180 P C -0.716 176.656 177.300 0.121 0.000 1.218 180 P CA -0.250 62.895 63.100 0.074 0.000 0.780 180 P CB 0.616 32.321 31.700 0.009 0.000 0.901 181 V N 2.086 122.045 119.914 0.074 0.000 2.540 181 V HA 0.684 4.804 4.120 -0.001 0.000 0.302 181 V C 0.070 176.192 176.094 0.046 0.000 1.035 181 V CA -0.753 61.600 62.300 0.089 0.000 0.873 181 V CB 1.579 33.436 31.823 0.057 0.000 0.992 181 V HN 0.637 nan 8.190 nan 0.000 0.428 182 A N 3.553 126.418 122.820 0.076 0.000 2.330 182 A HA 0.970 5.290 4.320 -0.001 0.000 0.327 182 A C -0.161 177.418 177.584 -0.010 0.000 1.155 182 A CA -0.338 51.696 52.037 -0.006 0.000 0.803 182 A CB 1.465 20.451 19.000 -0.024 0.000 1.208 182 A HN 1.462 nan 8.150 nan 0.000 0.477 183 A N 1.775 124.569 122.820 -0.043 0.000 2.381 183 A HA 0.802 5.122 4.320 -0.001 0.000 0.299 183 A C -0.217 177.344 177.584 -0.038 0.000 1.049 183 A CA -0.023 52.000 52.037 -0.023 0.000 0.715 183 A CB 1.035 20.008 19.000 -0.046 0.000 1.222 183 A HN 1.648 nan 8.150 nan 0.000 0.428 184 T N 0.305 114.856 114.554 -0.005 0.000 2.876 184 T HA 0.725 5.075 4.350 -0.001 0.000 0.289 184 T C -0.258 174.448 174.700 0.011 0.000 1.014 184 T CA -0.842 61.239 62.100 -0.032 0.000 0.986 184 T CB 1.172 69.991 68.868 -0.082 0.000 1.021 184 T HN 0.438 nan 8.240 nan 0.000 0.458 185 M N 2.154 121.739 119.600 -0.025 0.000 2.367 185 M HA 0.547 5.027 4.480 -0.001 0.000 0.339 185 M C 0.440 176.675 176.300 -0.108 0.000 1.177 185 M CA -0.943 54.334 55.300 -0.039 0.000 1.068 185 M CB 1.373 33.949 32.600 -0.040 0.000 1.602 185 M HN 0.963 nan 8.290 nan 0.000 0.457 186 A N 4.784 127.460 122.820 -0.240 0.000 3.168 186 A HA 0.551 4.871 4.320 -0.001 0.000 0.260 186 A C -0.013 177.452 177.584 -0.197 0.000 1.598 186 A CA -0.420 51.335 52.037 -0.470 0.000 1.285 186 A CB -0.891 17.393 19.000 -1.193 0.000 1.149 186 A HN 0.801 nan 8.150 nan 0.000 0.630 187 I N -3.606 116.994 120.570 0.049 0.000 3.074 187 I HA 0.954 5.124 4.170 -0.001 0.000 0.310 187 I C 0.246 176.440 176.117 0.130 0.000 1.153 187 I CA -1.087 60.322 61.300 0.183 0.000 0.993 187 I CB 1.977 40.001 38.000 0.040 0.000 1.237 187 I HN 0.165 nan 8.210 nan 0.000 0.443 188 G N 1.837 110.587 108.800 -0.084 0.000 2.795 188 G HA2 0.562 4.522 3.960 -0.001 0.000 0.267 188 G HA3 0.562 4.522 3.960 -0.001 0.000 0.267 188 G C -2.295 172.410 174.900 -0.324 0.000 1.362 188 G CA -1.495 43.207 45.100 -0.663 0.000 1.048 188 G HN 0.478 nan 8.290 nan 0.000 0.547 189 P HA -0.086 nan 4.420 nan 0.000 0.217 189 P C 1.226 178.460 177.300 -0.111 0.000 1.148 189 P CA 1.247 64.241 63.100 -0.176 0.000 0.834 189 P CB 0.216 31.819 31.700 -0.163 0.000 0.783 190 E N -1.073 119.067 120.200 -0.101 0.000 2.511 190 E HA 0.210 4.560 4.350 -0.001 0.000 0.196 190 E C 1.084 177.666 176.600 -0.029 0.000 1.066 190 E CA 0.242 56.614 56.400 -0.045 0.000 0.871 190 E CB -0.235 29.455 29.700 -0.017 0.000 0.863 190 E HN 0.176 nan 8.360 nan 0.000 0.520 191 G N 2.459 111.236 108.800 -0.039 0.000 2.660 191 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.247 191 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.247 191 G C -0.579 174.318 174.900 -0.004 0.000 1.328 191 G CA -0.378 44.707 45.100 -0.025 0.000 0.884 191 G HN 0.264 nan 8.290 nan 0.000 0.531 192 D N -0.571 119.818 120.400 -0.019 0.000 2.384 192 D HA 0.219 4.859 4.640 -0.001 0.000 0.244 192 D C 1.761 178.031 176.300 -0.050 0.000 1.251 192 D CA -0.504 53.476 54.000 -0.033 0.000 0.961 192 D CB 0.193 40.946 40.800 -0.079 0.000 1.116 192 D HN 0.559 nan 8.370 nan 0.000 0.484 193 L N -0.065 121.092 121.223 -0.109 0.000 2.737 193 L HA -0.010 4.330 4.340 -0.001 0.000 0.246 193 L C 1.074 177.825 176.870 -0.197 0.000 1.153 193 L CA 0.430 55.192 54.840 -0.130 0.000 0.920 193 L CB -0.868 41.180 42.059 -0.018 0.000 1.090 193 L HN 0.423 nan 8.230 nan 0.000 0.430 194 H N -1.353 117.569 119.070 -0.246 0.000 3.170 194 H HA 0.155 4.711 4.556 -0.000 0.000 0.264 194 H C 1.500 176.766 175.328 -0.103 0.000 1.113 194 H CA 0.340 56.266 56.048 -0.204 0.000 1.194 194 H CB 1.198 30.815 29.762 -0.242 0.000 1.553 194 H HN 0.377 nan 8.280 nan 0.000 0.538 195 G N 1.220 110.043 108.800 0.037 0.000 2.179 195 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.220 195 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.220 195 G C 0.100 175.003 174.900 0.004 0.000 0.990 195 G CA 0.152 45.260 45.100 0.015 0.000 0.646 195 G HN 0.129 nan 8.290 nan 0.000 0.517 196 V N 2.418 122.335 119.914 0.005 0.000 2.446 196 V HA 0.323 4.443 4.120 -0.001 0.000 0.276 196 V C -1.261 174.822 176.094 -0.019 0.000 1.030 196 V CA -1.010 61.285 62.300 -0.007 0.000 1.033 196 V CB 0.813 32.630 31.823 -0.010 0.000 0.993 196 V HN 0.141 nan 8.190 nan 0.000 0.477 197 P HA 0.123 nan 4.420 nan 0.000 0.268 197 P C -1.995 175.285 177.300 -0.034 0.000 1.208 197 P CA -1.066 62.018 63.100 -0.027 0.000 0.777 197 P CB 0.145 31.831 31.700 -0.024 0.000 0.875 198 P HA -0.172 nan 4.420 nan 0.000 0.215 198 P C 1.521 178.796 177.300 -0.041 0.000 1.153 198 P CA 1.928 65.000 63.100 -0.046 0.000 0.853 198 P CB -0.362 31.304 31.700 -0.056 0.000 0.788 199 G N -0.025 108.752 108.800 -0.037 0.000 2.459 199 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.217 199 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.217 199 G C 1.638 176.519 174.900 -0.032 0.000 1.183 199 G CA 0.776 45.855 45.100 -0.034 0.000 0.776 199 G HN 0.283 nan 8.290 nan 0.000 0.552 200 E N 0.530 120.713 120.200 -0.029 0.000 2.077 200 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 200 E C 2.829 179.411 176.600 -0.031 0.000 0.989 200 E CA 0.949 57.334 56.400 -0.026 0.000 0.800 200 E CB -0.241 29.446 29.700 -0.021 0.000 0.746 200 E HN 0.320 nan 8.360 nan 0.000 0.452 201 A N 1.391 124.190 122.820 -0.036 0.000 1.883 201 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 201 A C 2.414 179.969 177.584 -0.049 0.000 1.186 201 A CA 2.165 54.174 52.037 -0.045 0.000 0.624 201 A CB -0.863 18.108 19.000 -0.048 0.000 0.822 201 A HN 0.425 nan 8.150 nan 0.000 0.444 202 A N -0.670 122.123 122.820 -0.045 0.000 1.877 202 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 202 A C 2.249 179.808 177.584 -0.041 0.000 1.186 202 A CA 1.794 53.804 52.037 -0.045 0.000 0.620 202 A CB -1.076 17.898 19.000 -0.043 0.000 0.822 202 A HN 0.415 nan 8.150 nan 0.000 0.443 203 V N 0.607 120.500 119.914 -0.036 0.000 2.231 203 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 203 V C 2.617 178.694 176.094 -0.028 0.000 1.054 203 V CA 2.405 64.687 62.300 -0.030 0.000 1.015 203 V CB -0.861 30.947 31.823 -0.025 0.000 0.638 203 V HN 0.547 nan 8.190 nan 0.000 0.444 204 R N -0.553 119.930 120.500 -0.029 0.000 2.241 204 R HA -0.053 4.287 4.340 -0.001 0.000 0.224 204 R C 2.140 178.419 176.300 -0.036 0.000 1.101 204 R CA 1.035 57.119 56.100 -0.027 0.000 0.995 204 R CB -0.393 29.889 30.300 -0.030 0.000 0.870 204 R HN 0.472 nan 8.270 nan 0.000 0.463 205 L N -0.103 121.092 121.223 -0.046 0.000 2.095 205 L HA -0.086 4.253 4.340 -0.001 0.000 0.204 205 L C 2.314 179.161 176.870 -0.038 0.000 1.080 205 L CA 0.756 55.563 54.840 -0.055 0.000 0.759 205 L CB -0.251 41.769 42.059 -0.064 0.000 0.914 205 L HN -0.048 nan 8.230 nan 0.000 0.439 206 V N -0.209 119.685 119.914 -0.034 0.000 2.379 206 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 206 V C 2.245 178.328 176.094 -0.018 0.000 1.044 206 V CA 1.467 63.750 62.300 -0.028 0.000 1.036 206 V CB -0.495 31.307 31.823 -0.034 0.000 0.664 206 V HN 0.373 nan 8.190 nan 0.000 0.453 207 K N 0.387 120.777 120.400 -0.015 0.000 2.442 207 K HA -0.016 4.304 4.320 -0.001 0.000 0.198 207 K C 1.643 178.246 176.600 0.005 0.000 1.044 207 K CA 1.104 57.388 56.287 -0.005 0.000 0.948 207 K CB -0.159 32.339 32.500 -0.003 0.000 0.762 207 K HN 0.490 nan 8.250 nan 0.000 0.472 208 A N -0.107 122.715 122.820 0.003 0.000 2.423 208 A HA 0.324 4.643 4.320 -0.001 0.000 0.246 208 A C 1.088 178.682 177.584 0.016 0.000 1.278 208 A CA 0.487 52.534 52.037 0.017 0.000 0.903 208 A CB 0.217 19.227 19.000 0.016 0.000 0.997 208 A HN 0.325 nan 8.150 nan 0.000 0.510 209 G N -1.843 106.961 108.800 0.008 0.000 2.184 209 G HA2 0.151 4.110 3.960 -0.001 0.000 0.206 209 G HA3 0.151 4.110 3.960 -0.001 0.000 0.206 209 G C 0.355 175.258 174.900 0.005 0.000 0.995 209 G CA -0.023 45.083 45.100 0.010 0.000 0.651 209 G HN 1.534 nan 8.290 nan 0.000 0.511 210 A N 0.841 123.657 122.820 -0.007 0.000 2.404 210 A HA 0.704 5.023 4.320 -0.001 0.000 0.273 210 A C 1.474 179.052 177.584 -0.011 0.000 1.144 210 A CA 1.095 53.125 52.037 -0.012 0.000 0.806 210 A CB 0.488 19.471 19.000 -0.028 0.000 1.080 210 A HN 1.526 nan 8.150 nan 0.000 0.509 211 S N 2.202 117.902 115.700 0.000 0.000 2.486 211 S HA 0.273 4.742 4.470 -0.001 0.000 0.220 211 S C 0.344 174.970 174.600 0.043 0.000 1.011 211 S CA 0.274 58.485 58.200 0.019 0.000 0.921 211 S CB -0.250 62.973 63.200 0.039 0.000 0.785 211 S HN 0.576 nan 8.310 nan 0.000 0.517 212 I N 2.327 122.900 120.570 0.005 0.000 2.478 212 I HA 0.539 4.709 4.170 -0.001 0.000 0.287 212 I C -1.094 174.990 176.117 -0.055 0.000 1.042 212 I CA -1.190 60.104 61.300 -0.010 0.000 1.067 212 I CB 1.980 39.936 38.000 -0.072 0.000 1.233 212 I HN 0.192 nan 8.210 nan 0.000 0.431 213 I N 2.738 123.276 120.570 -0.053 0.000 3.042 213 I HA 1.101 5.270 4.170 -0.001 0.000 0.310 213 I C 0.108 176.181 176.117 -0.073 0.000 1.117 213 I CA -0.273 60.988 61.300 -0.066 0.000 1.003 213 I CB 2.097 40.065 38.000 -0.053 0.000 1.228 213 I HN 0.667 nan 8.210 nan 0.000 0.443 214 G N 1.266 110.023 108.800 -0.073 0.000 2.512 214 G HA2 0.546 4.506 3.960 -0.001 0.000 0.181 214 G HA3 0.546 4.506 3.960 -0.001 0.000 0.181 214 G C -1.402 173.461 174.900 -0.061 0.000 1.173 214 G CA 0.031 45.092 45.100 -0.066 0.000 0.988 214 G HN 1.754 nan 8.290 nan 0.000 0.485 215 V N -0.973 118.905 119.914 -0.060 0.000 3.078 215 V HA 0.950 5.069 4.120 -0.001 0.000 0.311 215 V C -1.431 174.620 176.094 -0.072 0.000 1.138 215 V CA -0.384 61.884 62.300 -0.053 0.000 1.007 215 V CB 1.926 33.731 31.823 -0.029 0.000 1.045 215 V HN 1.764 nan 8.190 nan 0.000 0.432 216 N N 1.077 119.731 118.700 -0.077 0.000 2.367 216 N HA 0.467 5.206 4.740 -0.001 0.000 0.278 216 N C -0.556 174.897 175.510 -0.096 0.000 1.117 216 N CA 0.405 53.391 53.050 -0.107 0.000 0.867 216 N CB 1.273 39.689 38.487 -0.119 0.000 1.649 216 N HN 1.620 nan 8.380 nan 0.000 0.479 217 C N 0.495 119.718 119.300 -0.129 0.000 0.168 217 C HA -0.209 4.250 4.460 -0.001 0.000 0.017 217 C C 1.404 176.355 174.990 -0.065 0.000 0.171 217 C CA 1.684 60.626 59.018 -0.126 0.000 0.499 217 C CB -1.866 25.914 27.740 0.067 0.000 3.212 217 C HN 1.248 nan 8.230 nan 0.000 1.118 218 H N -1.959 116.868 119.070 -0.405 0.000 5.008 218 H HA -0.224 4.331 4.556 -0.001 0.000 0.076 218 H C 0.013 174.773 175.328 -0.946 0.000 0.562 218 H CA 2.791 58.477 56.048 -0.604 0.000 1.089 218 H CB -1.544 27.897 29.762 -0.535 0.000 0.500 218 H HN 0.666 nan 8.280 nan 0.000 0.725 219 F N 0.814 120.693 119.950 -0.118 0.000 2.620 219 F HA 0.385 4.912 4.527 -0.000 0.000 0.320 219 F C 0.397 176.091 175.800 -0.177 0.000 1.069 219 F CA -0.842 57.087 58.000 -0.118 0.000 0.953 219 F CB 1.070 40.041 39.000 -0.048 0.000 1.322 219 F HN 0.014 nan 8.300 nan 0.000 0.479 220 D N 0.654 121.086 120.400 0.055 0.000 2.369 220 D HA 0.161 4.801 4.640 -0.001 0.000 0.241 220 D C -2.228 174.008 176.300 -0.108 0.000 1.271 220 D CA -1.494 52.449 54.000 -0.095 0.000 0.942 220 D CB -0.027 40.706 40.800 -0.112 0.000 1.129 220 D HN 0.127 nan 8.370 nan 0.000 0.476 221 P HA -0.144 nan 4.420 nan 0.000 0.216 221 P C 1.148 178.441 177.300 -0.013 0.000 1.150 221 P CA 1.689 64.648 63.100 -0.234 0.000 0.843 221 P CB 0.022 31.486 31.700 -0.394 0.000 0.787 222 T N -0.740 113.816 114.554 0.004 0.000 2.737 222 T HA -0.073 4.276 4.350 -0.001 0.000 0.265 222 T C 1.739 176.453 174.700 0.023 0.000 1.038 222 T CA 1.089 63.219 62.100 0.049 0.000 1.144 222 T CB -0.835 68.069 68.868 0.060 0.000 0.866 222 T HN 0.073 nan 8.240 nan 0.000 0.434 223 I N 1.031 121.605 120.570 0.006 0.000 2.394 223 I HA -0.130 4.040 4.170 -0.001 0.000 0.251 223 I C 2.633 178.691 176.117 -0.098 0.000 1.136 223 I CA 0.709 61.974 61.300 -0.059 0.000 1.425 223 I CB -0.289 37.676 38.000 -0.058 0.000 1.079 223 I HN 0.170 nan 8.210 nan 0.000 0.425 224 S N 0.946 116.628 115.700 -0.030 0.000 2.356 224 S HA -0.097 4.372 4.470 -0.001 0.000 0.223 224 S C 1.958 176.556 174.600 -0.003 0.000 1.032 224 S CA 1.236 59.424 58.200 -0.020 0.000 1.005 224 S CB -0.291 62.908 63.200 -0.001 0.000 0.867 224 S HN 0.367 nan 8.310 nan 0.000 0.449 225 L N 0.848 122.097 121.223 0.043 0.000 2.291 225 L HA -0.026 4.313 4.340 -0.001 0.000 0.214 225 L C 2.335 179.210 176.870 0.008 0.000 1.120 225 L CA 0.902 55.775 54.840 0.055 0.000 0.799 225 L CB -0.363 41.760 42.059 0.106 0.000 0.925 225 L HN 0.254 nan 8.230 nan 0.000 0.446 226 K N -0.347 120.041 120.400 -0.020 0.000 2.057 226 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 226 K C 2.088 178.651 176.600 -0.061 0.000 1.050 226 K CA 1.699 57.962 56.287 -0.040 0.000 0.935 226 K CB -0.109 32.355 32.500 -0.061 0.000 0.715 226 K HN 0.257 nan 8.250 nan 0.000 0.439 227 T N 0.950 115.450 114.554 -0.090 0.000 2.746 227 T HA -0.107 4.243 4.350 -0.001 0.000 0.267 227 T C 1.995 176.659 174.700 -0.059 0.000 1.039 227 T CA 1.128 63.169 62.100 -0.098 0.000 1.142 227 T CB -0.210 68.577 68.868 -0.135 0.000 0.866 227 T HN -0.065 nan 8.240 nan 0.000 0.444 228 V N 1.634 121.525 119.914 -0.038 0.000 2.407 228 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 228 V C 2.533 178.611 176.094 -0.026 0.000 1.055 228 V CA 1.654 63.939 62.300 -0.025 0.000 1.049 228 V CB -0.554 31.268 31.823 -0.002 0.000 0.662 228 V HN 0.451 nan 8.190 nan 0.000 0.455 229 K N -0.448 119.938 120.400 -0.024 0.000 2.026 229 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 229 K C 2.135 178.716 176.600 -0.030 0.000 1.048 229 K CA 1.413 57.685 56.287 -0.024 0.000 0.929 229 K CB -0.166 32.323 32.500 -0.019 0.000 0.713 229 K HN 0.221 nan 8.250 nan 0.000 0.439 230 L N 1.250 122.451 121.223 -0.037 0.000 2.012 230 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 230 L C 2.326 179.173 176.870 -0.038 0.000 1.073 230 L CA 1.743 56.559 54.840 -0.039 0.000 0.748 230 L CB -0.876 41.154 42.059 -0.048 0.000 0.891 230 L HN 0.355 nan 8.230 nan 0.000 0.431 231 M N -0.968 118.608 119.600 -0.040 0.000 2.080 231 M HA -0.277 4.203 4.480 -0.001 0.000 0.260 231 M C 2.237 178.515 176.300 -0.038 0.000 1.068 231 M CA 1.732 57.008 55.300 -0.040 0.000 1.109 231 M CB -0.551 32.024 32.600 -0.042 0.000 1.342 231 M HN 0.161 nan 8.290 nan 0.000 0.405 232 K N 0.835 121.213 120.400 -0.036 0.000 2.152 232 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 232 K C 1.525 178.104 176.600 -0.036 0.000 1.048 232 K CA 1.479 57.744 56.287 -0.037 0.000 0.933 232 K CB 0.068 32.547 32.500 -0.035 0.000 0.721 232 K HN 0.437 nan 8.250 nan 0.000 0.447 233 E N -0.929 119.251 120.200 -0.032 0.000 2.158 233 E HA -0.058 4.292 4.350 -0.001 0.000 0.191 233 E C 1.953 178.536 176.600 -0.029 0.000 0.982 233 E CA 0.780 57.162 56.400 -0.029 0.000 0.823 233 E CB 0.062 29.746 29.700 -0.027 0.000 0.766 233 E HN 0.497 nan 8.360 nan 0.000 0.468 234 G N 1.141 109.922 108.800 -0.030 0.000 2.421 234 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 234 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 234 G C 1.518 176.400 174.900 -0.030 0.000 1.143 234 G CA 0.164 45.246 45.100 -0.029 0.000 0.784 234 G HN 0.042 nan 8.290 nan 0.000 0.541 235 L N 0.547 121.750 121.223 -0.034 0.000 2.027 235 L HA 0.078 4.418 4.340 -0.001 0.000 0.206 235 L C 2.763 179.611 176.870 -0.037 0.000 1.074 235 L CA 1.662 56.480 54.840 -0.038 0.000 0.745 235 L CB -0.547 41.485 42.059 -0.045 0.000 0.898 235 L HN 0.289 nan 8.230 nan 0.000 0.433 236 E N -0.932 119.247 120.200 -0.036 0.000 2.077 236 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 236 E C 2.148 178.732 176.600 -0.028 0.000 0.989 236 E CA 1.090 57.469 56.400 -0.034 0.000 0.800 236 E CB -0.294 29.386 29.700 -0.033 0.000 0.746 236 E HN 0.529 nan 8.360 nan 0.000 0.452 237 A N 0.951 123.756 122.820 -0.025 0.000 2.076 237 A HA -0.047 4.273 4.320 -0.001 0.000 0.220 237 A C 2.042 179.614 177.584 -0.020 0.000 1.160 237 A CA 1.478 53.503 52.037 -0.021 0.000 0.653 237 A CB -0.230 18.758 19.000 -0.020 0.000 0.801 237 A HN 0.244 nan 8.150 nan 0.000 0.455 238 A N -1.931 120.875 122.820 -0.023 0.000 2.500 238 A HA 0.451 4.770 4.320 -0.001 0.000 0.267 238 A C 0.734 178.305 177.584 -0.023 0.000 1.290 238 A CA 0.402 52.426 52.037 -0.021 0.000 0.928 238 A CB -0.090 18.897 19.000 -0.022 0.000 1.066 238 A HN 0.365 nan 8.150 nan 0.000 0.516 239 Q N -1.525 118.260 119.800 -0.025 0.000 2.450 239 Q HA -0.194 4.146 4.340 -0.001 0.000 0.255 239 Q C -0.356 175.625 176.000 -0.031 0.000 1.003 239 Q CA 1.107 56.894 55.803 -0.026 0.000 1.097 239 Q CB -2.030 26.695 28.738 -0.021 0.000 1.544 239 Q HN 0.710 nan 8.270 nan 0.000 0.531 240 L N -0.159 121.043 121.223 -0.035 0.000 2.334 240 L HA 0.504 4.843 4.340 -0.001 0.000 0.275 240 L C 0.390 177.226 176.870 -0.056 0.000 1.036 240 L CA -0.613 54.202 54.840 -0.042 0.000 0.807 240 L CB 1.536 43.573 42.059 -0.038 0.000 1.231 240 L HN -0.050 nan 8.230 nan 0.000 0.438 241 K N 1.915 122.273 120.400 -0.070 0.000 2.328 241 K HA 0.926 5.246 4.320 -0.001 0.000 0.246 241 K C -1.289 175.232 176.600 -0.132 0.000 0.955 241 K CA -0.811 55.414 56.287 -0.103 0.000 0.817 241 K CB 2.612 35.044 32.500 -0.113 0.000 1.208 241 K HN 0.662 nan 8.250 nan 0.000 0.432 242 A N 1.306 124.017 122.820 -0.181 0.000 2.586 242 A HA 0.298 4.618 4.320 -0.001 0.000 0.298 242 A C -1.838 175.613 177.584 -0.221 0.000 1.013 242 A CA -0.946 50.967 52.037 -0.206 0.000 0.707 242 A CB 0.220 19.162 19.000 -0.098 0.000 1.276 242 A HN 0.839 nan 8.150 nan 0.000 0.414 243 H N 0.834 119.878 119.070 -0.044 0.000 2.764 243 H HA 0.472 5.028 4.556 -0.000 0.000 0.341 243 H C 0.013 175.317 175.328 -0.040 0.000 1.072 243 H CA 0.569 56.595 56.048 -0.038 0.000 1.444 243 H CB 0.463 30.205 29.762 -0.033 0.000 1.458 243 H HN 0.531 nan 8.280 nan 0.000 0.572 244 L N 3.728 125.001 121.223 0.082 0.000 2.350 244 L HA 0.378 4.717 4.340 -0.001 0.000 0.275 244 L C 0.086 176.983 176.870 0.046 0.000 1.099 244 L CA -0.268 54.590 54.840 0.030 0.000 0.808 244 L CB 0.874 42.938 42.059 0.007 0.000 1.149 244 L HN 0.544 nan 8.230 nan 0.000 0.442 245 M N 2.817 122.411 119.600 -0.011 0.000 2.446 245 M HA 0.562 5.042 4.480 -0.001 0.000 0.294 245 M C -1.385 174.895 176.300 -0.033 0.000 1.158 245 M CA -0.271 55.003 55.300 -0.042 0.000 0.899 245 M CB 2.368 34.781 32.600 -0.313 0.000 1.687 245 M HN 0.657 nan 8.290 nan 0.000 0.455 246 S N 3.662 119.384 115.700 0.036 0.000 2.619 246 S HA 0.539 5.009 4.470 -0.001 0.000 0.280 246 S C -1.406 173.217 174.600 0.039 0.000 1.150 246 S CA -0.752 57.481 58.200 0.054 0.000 0.978 246 S CB 1.841 65.140 63.200 0.166 0.000 1.041 246 S HN 0.809 nan 8.310 nan 0.000 0.485 247 Q N 2.290 122.038 119.800 -0.088 0.000 3.300 247 Q HA 0.330 4.670 4.340 -0.001 0.000 0.271 247 Q C -2.778 173.046 176.000 -0.292 0.000 0.926 247 Q CA -1.530 54.129 55.803 -0.241 0.000 0.788 247 Q CB 2.102 30.698 28.738 -0.237 0.000 1.385 247 Q HN 0.559 nan 8.270 nan 0.000 0.424 248 P HA 0.135 nan 4.420 nan 0.000 0.275 248 P C 0.012 177.174 177.300 -0.230 0.000 1.266 248 P CA -0.396 62.549 63.100 -0.259 0.000 0.793 248 P CB 1.363 32.868 31.700 -0.325 0.000 1.074 249 L N 0.102 121.188 121.223 -0.228 0.000 2.464 249 L HA 0.236 4.576 4.340 -0.001 0.000 0.264 249 L C 1.612 178.352 176.870 -0.216 0.000 1.199 249 L CA -0.363 54.324 54.840 -0.255 0.000 0.818 249 L CB 0.103 41.930 42.059 -0.387 0.000 1.102 249 L HN 0.411 nan 8.230 nan 0.000 0.473 250 A N 1.629 124.180 122.820 -0.449 0.000 2.462 250 A HA 0.258 4.578 4.320 -0.001 0.000 0.261 250 A C -0.516 176.588 177.584 -0.800 0.000 1.323 250 A CA -0.032 51.462 52.037 -0.905 0.000 0.913 250 A CB -0.392 17.721 19.000 -1.478 0.000 1.028 250 A HN 0.521 nan 8.150 nan 0.000 0.511 251 Y N -0.551 119.548 120.300 -0.335 0.000 2.364 251 Y HA 0.456 5.005 4.550 -0.001 0.000 0.340 251 Y C 0.202 176.004 175.900 -0.164 0.000 0.975 251 Y CA -1.084 56.912 58.100 -0.173 0.000 1.089 251 Y CB 0.776 39.176 38.460 -0.100 0.000 1.192 251 Y HN 0.336 nan 8.280 nan 0.000 0.454 252 H N 0.810 119.944 119.070 0.106 0.000 2.848 252 H HA 0.263 4.819 4.556 -0.001 0.000 0.317 252 H C 0.292 175.681 175.328 0.102 0.000 1.046 252 H CA 0.387 56.482 56.048 0.077 0.000 1.470 252 H CB 0.622 30.430 29.762 0.075 0.000 1.483 252 H HN 0.620 nan 8.280 nan 0.000 0.548 253 T N 0.944 115.601 114.554 0.170 0.000 3.732 253 T HA 0.169 4.519 4.350 -0.001 0.000 0.234 253 T C -2.077 172.720 174.700 0.161 0.000 1.146 253 T CA -1.333 60.859 62.100 0.153 0.000 1.454 253 T CB 0.596 69.531 68.868 0.111 0.000 0.910 253 T HN 0.409 nan 8.240 nan 0.000 0.640 254 P HA -0.012 nan 4.420 nan 0.000 0.226 254 P C 0.441 177.808 177.300 0.112 0.000 1.153 254 P CA 0.920 64.097 63.100 0.128 0.000 0.777 254 P CB 0.151 31.920 31.700 0.116 0.000 0.794 255 D N -0.518 119.949 120.400 0.111 0.000 2.349 255 D HA 0.155 4.795 4.640 -0.001 0.000 0.214 255 D C 0.842 177.200 176.300 0.097 0.000 1.063 255 D CA -0.253 53.802 54.000 0.093 0.000 0.847 255 D CB -0.722 40.126 40.800 0.079 0.000 0.933 255 D HN 0.059 nan 8.370 nan 0.000 0.513 256 A N 0.940 123.834 122.820 0.124 0.000 2.445 256 A HA 0.402 4.722 4.320 -0.001 0.000 0.242 256 A C 0.603 178.288 177.584 0.168 0.000 1.075 256 A CA -0.474 51.635 52.037 0.121 0.000 0.777 256 A CB 0.139 19.204 19.000 0.108 0.000 1.013 256 A HN 0.371 nan 8.150 nan 0.000 0.493 257 N N 0.530 119.309 118.700 0.131 0.000 2.593 257 N HA 0.184 4.923 4.740 -0.001 0.000 0.304 257 N C 0.692 176.347 175.510 0.243 0.000 1.296 257 N CA -0.098 53.039 53.050 0.144 0.000 0.950 257 N CB 0.090 38.626 38.487 0.081 0.000 1.127 257 N HN 0.607 nan 8.380 nan 0.000 0.587 258 K N -1.523 118.993 120.400 0.193 0.000 2.442 258 K HA -0.138 4.182 4.320 -0.001 0.000 0.198 258 K C 0.743 177.512 176.600 0.281 0.000 1.044 258 K CA 1.354 57.796 56.287 0.259 0.000 0.948 258 K CB -0.243 32.338 32.500 0.136 0.000 0.762 258 K HN 0.426 nan 8.250 nan 0.000 0.472 259 Q N 0.625 120.496 119.800 0.118 0.000 2.425 259 Q HA 0.171 4.511 4.340 -0.001 0.000 0.204 259 Q C 0.580 176.418 176.000 -0.269 0.000 0.933 259 Q CA 0.608 56.408 55.803 -0.005 0.000 0.939 259 Q CB 0.901 29.613 28.738 -0.043 0.000 1.044 259 Q HN 0.575 nan 8.270 nan 0.000 0.513 260 G N 0.391 108.968 108.800 -0.370 0.000 2.660 260 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.215 260 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.215 260 G C 0.163 174.806 174.900 -0.428 0.000 1.345 260 G CA -0.267 44.312 45.100 -0.868 0.000 0.877 260 G HN 0.362 nan 8.290 nan 0.000 0.549 261 F N 0.795 120.351 119.950 -0.657 0.000 2.365 261 F HA 0.099 4.626 4.527 -0.001 0.000 0.300 261 F C 2.494 178.043 175.800 -0.419 0.000 1.090 261 F CA 1.601 59.373 58.000 -0.380 0.000 1.408 261 F CB -0.839 38.017 39.000 -0.240 0.000 1.060 261 F HN 0.652 nan 8.300 nan 0.000 0.534 262 I N -0.524 119.470 120.570 -0.961 0.000 2.454 262 I HA -0.191 3.979 4.170 -0.001 0.000 0.254 262 I C 1.227 176.952 176.117 -0.653 0.000 1.156 262 I CA 1.568 61.973 61.300 -1.491 0.000 1.433 262 I CB -1.471 35.764 38.000 -1.275 0.000 1.082 262 I HN 0.049 nan 8.210 nan 0.000 0.432 263 D N 1.335 121.509 120.400 -0.376 0.000 2.317 263 D HA 0.200 4.839 4.640 -0.001 0.000 0.211 263 D C 1.081 177.330 176.300 -0.085 0.000 0.966 263 D CA 0.246 54.140 54.000 -0.177 0.000 0.876 263 D CB 0.055 40.780 40.800 -0.124 0.000 0.927 263 D HN 0.320 nan 8.370 nan 0.000 0.519 264 L N 1.044 122.223 121.223 -0.073 0.000 2.456 264 L HA 0.064 4.404 4.340 -0.001 0.000 0.272 264 L C -1.153 175.740 176.870 0.038 0.000 1.189 264 L CA -1.229 53.617 54.840 0.009 0.000 0.846 264 L CB 0.671 42.759 42.059 0.048 0.000 1.111 264 L HN -0.160 nan 8.230 nan 0.000 0.475 265 P HA -0.155 nan 4.420 nan 0.000 0.219 265 P C 0.668 178.012 177.300 0.072 0.000 1.146 265 P CA 1.047 64.181 63.100 0.057 0.000 0.808 265 P CB 0.282 32.013 31.700 0.051 0.000 0.779 266 E N -1.911 118.333 120.200 0.073 0.000 2.427 266 E HA 0.005 4.355 4.350 -0.001 0.000 0.196 266 E C 0.388 177.009 176.600 0.035 0.000 1.028 266 E CA -0.078 56.362 56.400 0.067 0.000 0.864 266 E CB -0.636 29.105 29.700 0.068 0.000 0.813 266 E HN 0.243 nan 8.360 nan 0.000 0.514 267 F N 2.575 122.453 119.950 -0.119 0.000 2.495 267 F HA 0.168 4.695 4.527 -0.000 0.000 0.365 267 F C -1.652 174.014 175.800 -0.224 0.000 1.090 267 F CA -1.875 55.988 58.000 -0.228 0.000 1.235 267 F CB 1.074 39.840 39.000 -0.389 0.000 1.119 267 F HN -0.083 nan 8.300 nan 0.000 0.562 268 P HA 0.158 nan 4.420 nan 0.000 0.290 268 P C 0.361 177.294 177.300 -0.612 0.000 1.447 268 P CA 0.351 62.698 63.100 -1.256 0.000 1.127 268 P CB -0.041 30.547 31.700 -1.853 0.000 1.555 269 F N -0.216 119.620 119.950 -0.191 0.000 2.749 269 F HA 0.382 4.909 4.527 -0.000 0.000 0.300 269 F C 1.782 177.564 175.800 -0.030 0.000 1.103 269 F CA 0.075 58.018 58.000 -0.094 0.000 1.342 269 F CB 0.471 39.418 39.000 -0.088 0.000 1.098 269 F HN -0.012 nan 8.300 nan 0.000 0.586 270 G N -0.114 108.764 108.800 0.129 0.000 4.100 270 G HA2 0.268 4.228 3.960 -0.001 0.000 0.294 270 G HA3 0.268 4.228 3.960 -0.001 0.000 0.294 270 G C 0.821 175.778 174.900 0.095 0.000 1.040 270 G CA -0.131 45.038 45.100 0.114 0.000 0.829 270 G HN 0.221 nan 8.290 nan 0.000 0.505 271 L N -0.377 120.890 121.223 0.074 0.000 2.492 271 L HA 0.122 4.462 4.340 -0.001 0.000 0.223 271 L C 2.406 179.405 176.870 0.215 0.000 1.132 271 L CA 0.154 55.019 54.840 0.041 0.000 0.850 271 L CB 0.058 41.955 42.059 -0.270 0.000 0.966 271 L HN 0.107 nan 8.230 nan 0.000 0.454 272 E N 0.789 121.130 120.200 0.234 0.000 2.113 272 E HA -0.250 4.100 4.350 -0.001 0.000 0.210 272 E C -0.498 176.242 176.600 0.232 0.000 1.040 272 E CA 2.066 58.618 56.400 0.254 0.000 0.847 272 E CB -1.387 28.419 29.700 0.178 0.000 0.755 272 E HN 0.387 nan 8.360 nan 0.000 0.459 273 P HA -0.130 nan 4.420 nan 0.000 0.219 273 P C 0.535 177.943 177.300 0.180 0.000 1.146 273 P CA 1.346 64.538 63.100 0.153 0.000 0.808 273 P CB 0.057 31.828 31.700 0.119 0.000 0.779 274 R N -1.051 119.602 120.500 0.256 0.000 2.276 274 R HA 0.079 4.418 4.340 -0.001 0.000 0.203 274 R C 0.324 176.846 176.300 0.371 0.000 1.017 274 R CA -0.013 56.283 56.100 0.328 0.000 1.010 274 R CB -0.495 30.024 30.300 0.365 0.000 0.900 274 R HN 0.066 nan 8.270 nan 0.000 0.469 275 V N 2.360 122.443 119.914 0.281 0.000 2.617 275 V HA -0.023 4.096 4.120 -0.001 0.000 0.304 275 V C 0.785 176.925 176.094 0.076 0.000 1.040 275 V CA -0.221 62.091 62.300 0.021 0.000 1.149 275 V CB 0.542 32.377 31.823 0.020 0.000 0.914 275 V HN 0.288 nan 8.190 nan 0.000 0.487 276 A N 4.813 127.567 122.820 -0.110 0.000 2.407 276 A HA 0.542 4.861 4.320 -0.001 0.000 0.248 276 A C 0.778 178.417 177.584 0.091 0.000 1.082 276 A CA 0.148 52.182 52.037 -0.005 0.000 0.785 276 A CB 0.178 18.984 19.000 -0.324 0.000 1.020 276 A HN 1.048 nan 8.150 nan 0.000 0.489 277 T N -0.658 113.976 114.554 0.133 0.000 2.816 277 T HA 0.308 4.657 4.350 -0.001 0.000 0.282 277 T C 1.321 175.958 174.700 -0.105 0.000 0.993 277 T CA 0.032 62.167 62.100 0.058 0.000 0.994 277 T CB 0.602 69.541 68.868 0.118 0.000 1.025 277 T HN 0.770 nan 8.240 nan 0.000 0.529 278 R N -0.395 119.862 120.500 -0.405 0.000 2.152 278 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 278 R C 1.640 177.602 176.300 -0.564 0.000 1.117 278 R CA 1.379 57.136 56.100 -0.573 0.000 0.981 278 R CB -0.724 29.069 30.300 -0.846 0.000 0.870 278 R HN 0.810 nan 8.270 nan 0.000 0.451 279 W N 1.917 123.211 121.300 -0.011 0.000 2.418 279 W HA -0.019 4.641 4.660 -0.001 0.000 0.292 279 W C 1.714 178.313 176.519 0.134 0.000 1.213 279 W CA 0.271 57.637 57.345 0.035 0.000 1.283 279 W CB -0.210 29.393 29.460 0.239 0.000 1.119 279 W HN 0.032 nan 8.180 nan 0.000 0.542 280 D N 0.751 121.314 120.400 0.271 0.000 2.123 280 D HA -0.176 4.464 4.640 -0.001 0.000 0.196 280 D C 2.094 178.489 176.300 0.158 0.000 0.992 280 D CA 1.337 55.472 54.000 0.226 0.000 0.833 280 D CB -0.413 40.495 40.800 0.180 0.000 0.954 280 D HN 0.054 nan 8.370 nan 0.000 0.455 281 I N 1.041 121.649 120.570 0.063 0.000 2.394 281 I HA -0.168 4.001 4.170 -0.001 0.000 0.251 281 I C 2.286 178.522 176.117 0.198 0.000 1.136 281 I CA 0.983 62.354 61.300 0.118 0.000 1.425 281 I CB -0.967 37.012 38.000 -0.035 0.000 1.079 281 I HN 0.099 nan 8.210 nan 0.000 0.425 282 Q N 0.429 120.299 119.800 0.116 0.000 2.167 282 Q HA -0.221 4.119 4.340 -0.001 0.000 0.202 282 Q C 2.226 178.344 176.000 0.197 0.000 0.970 282 Q CA 1.275 57.148 55.803 0.118 0.000 0.855 282 Q CB -0.046 28.730 28.738 0.064 0.000 0.911 282 Q HN 0.463 nan 8.270 nan 0.000 0.438 283 K N 0.275 120.834 120.400 0.264 0.000 2.057 283 K HA -0.213 4.107 4.320 -0.001 0.000 0.206 283 K C 2.074 178.797 176.600 0.206 0.000 1.050 283 K CA 1.180 57.617 56.287 0.251 0.000 0.935 283 K CB -0.229 32.434 32.500 0.272 0.000 0.715 283 K HN 0.177 nan 8.250 nan 0.000 0.439 284 Y N 0.828 121.192 120.300 0.107 0.000 2.145 284 Y HA -0.109 4.441 4.550 -0.001 0.000 0.286 284 Y C 1.964 177.921 175.900 0.095 0.000 1.145 284 Y CA 1.398 59.549 58.100 0.085 0.000 1.148 284 Y CB -0.753 37.747 38.460 0.067 0.000 0.981 284 Y HN 0.117 nan 8.280 nan 0.000 0.507 285 A N 0.932 123.553 122.820 -0.330 0.000 1.883 285 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 285 A C 2.298 179.778 177.584 -0.173 0.000 1.186 285 A CA 2.144 53.939 52.037 -0.403 0.000 0.624 285 A CB -0.849 18.066 19.000 -0.142 0.000 0.822 285 A HN 0.489 nan 8.150 nan 0.000 0.444 286 R N 0.295 120.773 120.500 -0.037 0.000 2.070 286 R HA -0.135 4.205 4.340 -0.001 0.000 0.233 286 R C 1.954 178.304 176.300 0.084 0.000 1.137 286 R CA 2.285 58.407 56.100 0.037 0.000 0.945 286 R CB -0.828 29.518 30.300 0.078 0.000 0.845 286 R HN 0.690 nan 8.270 nan 0.000 0.430 287 E N -0.317 119.915 120.200 0.053 0.000 2.097 287 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 287 E C 1.936 178.550 176.600 0.024 0.000 1.000 287 E CA 1.463 57.898 56.400 0.059 0.000 0.804 287 E CB -0.276 29.474 29.700 0.083 0.000 0.740 287 E HN 0.499 nan 8.360 nan 0.000 0.454 288 A N 0.916 123.694 122.820 -0.070 0.000 1.877 288 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 288 A C 2.074 179.649 177.584 -0.015 0.000 1.186 288 A CA 1.644 53.628 52.037 -0.088 0.000 0.620 288 A CB -0.931 17.886 19.000 -0.306 0.000 0.822 288 A HN 0.444 nan 8.150 nan 0.000 0.443 289 Y N 1.458 121.692 120.300 -0.110 0.000 2.097 289 Y HA -0.272 4.277 4.550 -0.000 0.000 0.282 289 Y C 2.135 178.017 175.900 -0.031 0.000 1.152 289 Y CA 2.330 60.393 58.100 -0.062 0.000 1.136 289 Y CB -0.334 38.091 38.460 -0.058 0.000 0.975 289 Y HN 0.330 nan 8.280 nan 0.000 0.498 290 N N 0.443 119.203 118.700 0.100 0.000 2.289 290 N HA -0.161 4.579 4.740 -0.001 0.000 0.184 290 N C 1.662 177.131 175.510 -0.068 0.000 1.016 290 N CA 1.317 54.373 53.050 0.008 0.000 0.872 290 N CB -0.517 38.026 38.487 0.094 0.000 0.973 290 N HN 0.446 nan 8.380 nan 0.000 0.433 291 L N -0.407 120.786 121.223 -0.050 0.000 2.395 291 L HA 0.195 4.535 4.340 -0.001 0.000 0.218 291 L C 1.132 177.955 176.870 -0.079 0.000 1.130 291 L CA 1.187 55.999 54.840 -0.046 0.000 0.826 291 L CB -0.277 41.772 42.059 -0.016 0.000 0.941 291 L HN 0.308 nan 8.230 nan 0.000 0.451 292 G N -1.511 107.208 108.800 -0.135 0.000 2.168 292 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.197 292 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.197 292 G C 0.125 174.974 174.900 -0.086 0.000 0.997 292 G CA 0.000 45.016 45.100 -0.141 0.000 0.658 292 G HN 0.183 nan 8.290 nan 0.000 0.513 293 V N 1.413 121.291 119.914 -0.059 0.000 2.555 293 V HA 0.483 4.603 4.120 -0.001 0.000 0.286 293 V C 1.330 177.430 176.094 0.009 0.000 1.044 293 V CA 0.028 62.326 62.300 -0.004 0.000 1.026 293 V CB 1.437 33.266 31.823 0.010 0.000 0.981 293 V HN 0.299 nan 8.190 nan 0.000 0.480 294 R N 2.604 123.136 120.500 0.053 0.000 2.521 294 R HA 0.146 4.486 4.340 -0.001 0.000 0.289 294 R C -0.490 175.848 176.300 0.062 0.000 0.936 294 R CA -0.016 56.114 56.100 0.050 0.000 1.089 294 R CB 0.470 30.792 30.300 0.037 0.000 1.348 294 R HN 0.704 nan 8.270 nan 0.000 0.536 295 Y N 1.658 121.940 120.300 -0.030 0.000 2.854 295 Y HA 0.465 5.015 4.550 -0.001 0.000 0.330 295 Y C -0.591 175.294 175.900 -0.024 0.000 1.037 295 Y CA -1.437 56.640 58.100 -0.039 0.000 1.263 295 Y CB 0.047 38.475 38.460 -0.054 0.000 1.120 295 Y HN -0.129 nan 8.280 nan 0.000 0.532 296 I N 5.547 126.188 120.570 0.119 0.000 2.307 296 I HA 0.581 4.750 4.170 -0.001 0.000 0.289 296 I C 0.652 176.821 176.117 0.086 0.000 1.021 296 I CA -0.227 61.136 61.300 0.104 0.000 1.224 296 I CB 0.779 38.768 38.000 -0.019 0.000 1.376 296 I HN 0.692 nan 8.210 nan 0.000 0.470 297 G N 3.722 112.594 108.800 0.120 0.000 3.243 297 G HA2 0.863 4.823 3.960 -0.001 0.000 0.248 297 G HA3 0.863 4.823 3.960 -0.001 0.000 0.248 297 G C -0.905 173.728 174.900 -0.446 0.000 1.267 297 G CA -0.733 44.318 45.100 -0.082 0.000 0.906 297 G HN 0.702 nan 8.290 nan 0.000 0.592 298 G N -2.386 105.870 108.800 -0.906 0.000 2.695 298 G HA2 0.550 4.510 3.960 -0.001 0.000 0.290 298 G HA3 0.550 4.510 3.960 -0.001 0.000 0.290 298 G C -1.195 173.093 174.900 -1.021 0.000 1.410 298 G CA 0.219 44.136 45.100 -1.972 0.000 0.844 298 G HN 1.040 nan 8.290 nan 0.000 0.478 299 C N -1.300 117.558 119.300 -0.737 0.000 3.959 299 C HA 0.656 5.115 4.460 -0.001 0.000 0.311 299 C C 0.796 175.644 174.990 -0.236 0.000 3.901 299 C CA -0.366 58.421 59.018 -0.386 0.000 1.701 299 C CB 0.551 28.086 27.740 -0.342 0.000 4.451 299 C HN 0.974 nan 8.230 nan 0.000 0.532 300 C N 2.305 121.407 119.300 -0.330 0.000 2.334 300 C HA 0.424 4.884 4.460 -0.001 0.000 0.395 300 C C 1.633 176.424 174.990 -0.332 0.000 1.507 300 C CA 1.774 60.520 59.018 -0.452 0.000 1.494 300 C CB -1.246 25.956 27.740 -0.896 0.000 2.509 300 C HN 1.458 nan 8.230 nan 0.000 0.599 301 G N 2.280 110.944 108.800 -0.226 0.000 2.279 301 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.223 301 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.223 301 G C 0.044 174.705 174.900 -0.398 0.000 1.015 301 G CA -0.284 44.517 45.100 -0.499 0.000 0.621 301 G HN 0.572 nan 8.290 nan 0.000 0.506 302 F N 3.073 122.786 119.950 -0.395 0.000 2.502 302 F HA 0.500 5.027 4.527 -0.001 0.000 0.371 302 F C 0.972 176.823 175.800 0.084 0.000 1.083 302 F CA 0.122 57.958 58.000 -0.274 0.000 1.174 302 F CB 0.714 39.562 39.000 -0.253 0.000 1.096 302 F HN 0.025 nan 8.300 nan 0.000 0.545 303 E N 5.386 125.793 120.200 0.345 0.000 2.259 303 E HA 0.270 4.620 4.350 -0.001 0.000 0.257 303 E C -1.705 174.935 176.600 0.067 0.000 0.998 303 E CA -1.836 54.653 56.400 0.150 0.000 0.866 303 E CB 0.783 30.499 29.700 0.027 0.000 1.220 303 E HN 0.184 nan 8.360 nan 0.000 0.415 304 P HA -0.203 nan 4.420 nan 0.000 0.216 304 P C 1.388 178.629 177.300 -0.099 0.000 1.157 304 P CA 1.795 64.773 63.100 -0.203 0.000 0.880 304 P CB -0.202 31.279 31.700 -0.366 0.000 0.791 305 Y N -2.475 117.654 120.300 -0.286 0.000 2.333 305 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 305 Y C 2.215 177.903 175.900 -0.353 0.000 1.144 305 Y CA 1.186 59.054 58.100 -0.386 0.000 1.228 305 Y CB -1.865 36.273 38.460 -0.537 0.000 0.985 305 Y HN 0.144 nan 8.280 nan 0.000 0.542 306 H N 0.494 119.092 119.070 -0.786 0.000 2.326 306 H HA -0.087 4.468 4.556 -0.000 0.000 0.301 306 H C 2.260 177.507 175.328 -0.135 0.000 1.081 306 H CA 1.692 57.359 56.048 -0.634 0.000 1.334 306 H CB -0.010 29.223 29.762 -0.881 0.000 1.385 306 H HN 0.344 nan 8.280 nan 0.000 0.504 307 I N 1.112 121.795 120.570 0.189 0.000 2.163 307 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 307 I C 2.680 178.844 176.117 0.079 0.000 1.085 307 I CA 1.002 62.429 61.300 0.212 0.000 1.347 307 I CB -0.862 37.306 38.000 0.281 0.000 1.044 307 I HN 0.222 nan 8.210 nan 0.000 0.408 308 R N 1.424 121.931 120.500 0.012 0.000 2.127 308 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 308 R C 2.199 178.460 176.300 -0.065 0.000 1.134 308 R CA 1.715 57.792 56.100 -0.038 0.000 0.975 308 R CB -0.137 30.114 30.300 -0.081 0.000 0.865 308 R HN 0.317 nan 8.270 nan 0.000 0.447 309 A N 1.352 124.114 122.820 -0.096 0.000 1.933 309 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 309 A C 2.198 179.749 177.584 -0.055 0.000 1.175 309 A CA 1.346 53.310 52.037 -0.122 0.000 0.628 309 A CB -0.403 18.491 19.000 -0.176 0.000 0.814 309 A HN 0.364 nan 8.150 nan 0.000 0.444 310 I N -0.302 120.273 120.570 0.008 0.000 2.142 310 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 310 I C 2.995 179.079 176.117 -0.056 0.000 1.078 310 I CA 1.177 62.482 61.300 0.008 0.000 1.343 310 I CB -0.557 37.480 38.000 0.060 0.000 1.046 310 I HN 0.350 nan 8.210 nan 0.000 0.405 311 A N 0.488 123.268 122.820 -0.067 0.000 1.940 311 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 311 A C 2.209 179.704 177.584 -0.150 0.000 1.176 311 A CA 1.768 53.726 52.037 -0.132 0.000 0.631 311 A CB -0.549 18.379 19.000 -0.119 0.000 0.814 311 A HN 0.488 nan 8.150 nan 0.000 0.446 312 E N -1.056 119.084 120.200 -0.100 0.000 2.076 312 E HA -0.159 4.191 4.350 -0.001 0.000 0.190 312 E C 2.056 178.616 176.600 -0.067 0.000 0.979 312 E CA 0.977 57.328 56.400 -0.083 0.000 0.807 312 E CB -0.102 29.563 29.700 -0.059 0.000 0.761 312 E HN 0.648 nan 8.360 nan 0.000 0.454 313 E N 1.233 121.398 120.200 -0.059 0.000 2.118 313 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 313 E C 1.488 178.051 176.600 -0.061 0.000 0.992 313 E CA 1.076 57.471 56.400 -0.009 0.000 0.804 313 E CB -0.029 29.675 29.700 0.008 0.000 0.741 313 E HN 0.197 nan 8.360 nan 0.000 0.458 314 L N -0.363 120.785 121.223 -0.124 0.000 2.700 314 L HA 0.377 4.716 4.340 -0.001 0.000 0.234 314 L C 1.929 178.684 176.870 -0.192 0.000 1.156 314 L CA 0.254 54.975 54.840 -0.198 0.000 0.946 314 L CB -0.104 41.831 42.059 -0.205 0.000 1.216 314 L HN 0.133 nan 8.230 nan 0.000 0.493 315 A N 1.456 124.176 122.820 -0.167 0.000 1.892 315 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 315 A C -0.142 177.370 177.584 -0.119 0.000 1.188 315 A CA 1.738 53.663 52.037 -0.186 0.000 0.631 315 A CB -1.488 17.435 19.000 -0.129 0.000 0.822 315 A HN 0.272 nan 8.150 nan 0.000 0.447 316 P HA -0.142 nan 4.420 nan 0.000 0.215 316 P C 1.161 178.433 177.300 -0.046 0.000 1.157 316 P CA 1.574 64.646 63.100 -0.046 0.000 0.868 316 P CB -0.010 31.665 31.700 -0.042 0.000 0.788 317 E N -0.441 119.699 120.200 -0.101 0.000 2.012 317 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 317 E C 2.067 178.669 176.600 0.003 0.000 1.007 317 E CA 1.312 57.672 56.400 -0.068 0.000 0.816 317 E CB -0.700 28.892 29.700 -0.180 0.000 0.762 317 E HN 0.176 nan 8.360 nan 0.000 0.451 318 R N -0.893 119.586 120.500 -0.034 0.000 2.241 318 R HA 0.007 4.346 4.340 -0.001 0.000 0.224 318 R C 1.243 177.672 176.300 0.215 0.000 1.101 318 R CA 0.834 56.964 56.100 0.050 0.000 0.995 318 R CB -0.180 30.023 30.300 -0.160 0.000 0.870 318 R HN 0.369 nan 8.270 nan 0.000 0.463 319 G N 1.189 110.055 108.800 0.111 0.000 2.148 319 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.254 319 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.254 319 G C -0.037 175.060 174.900 0.329 0.000 0.981 319 G CA 0.584 45.801 45.100 0.196 0.000 0.670 319 G HN 0.433 nan 8.290 nan 0.000 0.528 320 F N -2.661 117.290 119.950 0.002 0.000 2.741 320 F HA 0.781 5.307 4.527 -0.001 0.000 0.311 320 F C -1.037 174.767 175.800 0.006 0.000 1.149 320 F CA -2.304 55.699 58.000 0.005 0.000 0.930 320 F CB 0.802 39.805 39.000 0.004 0.000 1.312 320 F HN 0.058 nan 8.300 nan 0.000 0.450 321 L N 3.165 124.410 121.223 0.037 0.000 2.334 321 L HA 0.641 4.981 4.340 -0.001 0.000 0.273 321 L C -2.176 174.727 176.870 0.055 0.000 1.013 321 L CA -1.951 52.859 54.840 -0.051 0.000 0.816 321 L CB 2.194 44.258 42.059 0.007 0.000 1.278 321 L HN 0.526 nan 8.230 nan 0.000 0.431 322 P HA 0.205 nan 4.420 nan 0.000 0.274 322 P C -2.429 174.913 177.300 0.069 0.000 1.237 322 P CA -1.449 61.694 63.100 0.072 0.000 0.793 322 P CB 0.455 32.169 31.700 0.023 0.000 0.977 323 P HA -0.188 nan 4.420 nan 0.000 0.216 323 P C 1.450 178.767 177.300 0.029 0.000 1.150 323 P CA 2.168 65.299 63.100 0.051 0.000 0.843 323 P CB -0.473 31.255 31.700 0.046 0.000 0.787 324 A N -0.970 121.860 122.820 0.016 0.000 2.178 324 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 324 A C 2.177 179.764 177.584 0.005 0.000 1.157 324 A CA 1.535 53.567 52.037 -0.008 0.000 0.689 324 A CB -1.337 17.642 19.000 -0.034 0.000 0.787 324 A HN 0.126 nan 8.150 nan 0.000 0.465 325 S N -0.653 115.064 115.700 0.029 0.000 2.515 325 S HA -0.050 4.419 4.470 -0.001 0.000 0.231 325 S C 1.663 176.298 174.600 0.060 0.000 0.987 325 S CA 1.077 59.312 58.200 0.059 0.000 0.936 325 S CB -0.063 63.164 63.200 0.044 0.000 0.766 325 S HN 0.708 nan 8.310 nan 0.000 0.528 326 E N 1.684 121.908 120.200 0.040 0.000 2.418 326 E HA -0.010 4.340 4.350 -0.001 0.000 0.197 326 E C 0.632 177.252 176.600 0.034 0.000 1.026 326 E CA 0.858 57.278 56.400 0.034 0.000 0.862 326 E CB 0.171 29.886 29.700 0.025 0.000 0.799 326 E HN 0.016 nan 8.360 nan 0.000 0.518 327 K N 0.078 120.499 120.400 0.036 0.000 2.832 327 K HA 0.224 4.544 4.320 -0.001 0.000 0.211 327 K C -0.531 176.116 176.600 0.079 0.000 1.112 327 K CA -0.074 56.229 56.287 0.027 0.000 1.108 327 K CB 0.328 32.818 32.500 -0.016 0.000 0.899 327 K HN 0.275 nan 8.250 nan 0.000 0.464 328 H N -1.896 117.153 119.070 -0.035 0.000 3.110 328 H HA 0.598 5.154 4.556 -0.001 0.000 0.277 328 H C -1.023 174.300 175.328 -0.007 0.000 1.571 328 H CA -0.867 55.156 56.048 -0.042 0.000 1.206 328 H CB 2.269 31.988 29.762 -0.071 0.000 1.852 328 H HN 0.230 nan 8.280 nan 0.000 0.629 329 G N 0.218 108.796 108.800 -0.371 0.000 2.718 329 G HA2 0.319 4.278 3.960 -0.001 0.000 0.295 329 G HA3 0.319 4.278 3.960 -0.001 0.000 0.295 329 G C -1.397 173.275 174.900 -0.380 0.000 1.421 329 G CA -0.413 44.539 45.100 -0.246 0.000 0.902 329 G HN 0.400 nan 8.290 nan 0.000 0.501 330 S N 0.079 115.709 115.700 -0.115 0.000 2.498 330 S HA 0.212 4.681 4.470 -0.001 0.000 0.281 330 S C 0.321 175.026 174.600 0.174 0.000 1.265 330 S CA 0.082 58.282 58.200 0.000 0.000 1.071 330 S CB -0.394 62.885 63.200 0.131 0.000 0.894 330 S HN 0.740 nan 8.310 nan 0.000 0.491 331 W N 2.917 124.291 121.300 0.123 0.000 6.840 331 W HA -0.235 4.425 4.660 -0.000 0.000 0.413 331 W C 1.417 177.996 176.519 0.100 0.000 1.605 331 W CA 0.948 58.347 57.345 0.089 0.000 1.122 331 W CB -1.615 27.848 29.460 0.004 0.000 2.811 331 W HN 1.358 nan 8.180 nan 0.000 1.578 332 G N -2.101 106.852 108.800 0.255 0.000 2.176 332 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.253 332 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.253 332 G C 1.178 176.179 174.900 0.168 0.000 0.979 332 G CA 0.423 45.675 45.100 0.254 0.000 0.641 332 G HN 0.506 nan 8.290 nan 0.000 0.530 333 S N 0.177 115.940 115.700 0.105 0.000 2.413 333 S HA -0.132 4.338 4.470 -0.001 0.000 0.237 333 S C 2.532 177.163 174.600 0.052 0.000 1.044 333 S CA 2.068 60.310 58.200 0.070 0.000 1.024 333 S CB -0.571 62.654 63.200 0.043 0.000 0.829 333 S HN 1.474 nan 8.310 nan 0.000 0.475 334 G N 0.641 109.464 108.800 0.039 0.000 2.501 334 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.220 334 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.220 334 G C 0.911 175.853 174.900 0.070 0.000 1.114 334 G CA 0.493 45.623 45.100 0.050 0.000 0.757 334 G HN 0.400 nan 8.290 nan 0.000 0.559 335 L N 1.526 122.801 121.223 0.087 0.000 2.567 335 L HA 0.153 4.492 4.340 -0.001 0.000 0.225 335 L C 1.941 178.854 176.870 0.072 0.000 1.119 335 L CA 0.548 55.443 54.840 0.091 0.000 0.871 335 L CB 0.229 42.346 42.059 0.097 0.000 1.036 335 L HN 0.326 nan 8.230 nan 0.000 0.459 336 D N -1.281 119.150 120.400 0.053 0.000 2.354 336 D HA -0.248 4.392 4.640 -0.001 0.000 0.216 336 D C 1.761 178.074 176.300 0.021 0.000 0.970 336 D CA 0.935 54.952 54.000 0.028 0.000 0.905 336 D CB -0.083 40.730 40.800 0.022 0.000 0.903 336 D HN 0.206 nan 8.370 nan 0.000 0.508 337 M N -0.749 118.872 119.600 0.035 0.000 2.333 337 M HA 0.196 4.676 4.480 -0.001 0.000 0.257 337 M C -0.147 176.161 176.300 0.013 0.000 1.078 337 M CA -0.365 54.943 55.300 0.013 0.000 1.005 337 M CB -0.219 32.384 32.600 0.005 0.000 1.444 337 M HN -0.008 nan 8.290 nan 0.000 0.496 338 H N -0.830 118.210 119.070 -0.050 0.000 2.929 338 H HA 0.006 4.561 4.556 -0.001 0.000 0.358 338 H C 1.102 176.365 175.328 -0.107 0.000 1.111 338 H CA 1.606 57.614 56.048 -0.067 0.000 1.409 338 H CB 0.934 30.657 29.762 -0.065 0.000 1.373 338 H HN 0.173 nan 8.280 nan 0.000 0.610 339 T N 2.971 117.243 114.554 -0.469 0.000 2.746 339 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 339 T C 0.424 175.011 174.700 -0.188 0.000 1.039 339 T CA 0.965 62.898 62.100 -0.279 0.000 1.142 339 T CB 0.053 68.730 68.868 -0.318 0.000 0.866 339 T HN 0.336 nan 8.240 nan 0.000 0.444 340 K N 1.496 121.842 120.400 -0.090 0.000 2.249 340 K HA 0.199 4.519 4.320 -0.001 0.000 0.280 340 K C -1.898 174.352 176.600 -0.584 0.000 1.033 340 K CA -2.223 53.767 56.287 -0.495 0.000 0.946 340 K CB 1.032 33.116 32.500 -0.693 0.000 1.005 340 K HN -0.019 nan 8.250 nan 0.000 0.469 341 P HA -0.156 nan 4.420 nan 0.000 0.214 341 P C 0.935 178.061 177.300 -0.290 0.000 1.163 341 P CA 1.445 64.315 63.100 -0.385 0.000 0.883 341 P CB -0.125 31.430 31.700 -0.242 0.000 0.788 342 W N -1.192 120.086 121.300 -0.038 0.000 2.468 342 W HA 0.019 4.678 4.660 -0.001 0.000 0.262 342 W C 1.260 177.689 176.519 -0.149 0.000 1.241 342 W CA 0.325 57.617 57.345 -0.089 0.000 1.232 342 W CB -1.947 27.475 29.460 -0.064 0.000 1.124 342 W HN -0.252 nan 8.180 nan 0.000 0.597 343 V N 1.657 121.402 119.914 -0.281 0.000 2.599 343 V HA -0.083 4.037 4.120 -0.001 0.000 0.245 343 V C 2.664 178.654 176.094 -0.174 0.000 1.046 343 V CA 1.475 63.642 62.300 -0.222 0.000 1.065 343 V CB -0.651 30.902 31.823 -0.450 0.000 0.703 343 V HN 0.119 nan 8.190 nan 0.000 0.464 344 R N 0.582 120.994 120.500 -0.147 0.000 2.120 344 R HA -0.084 4.256 4.340 -0.001 0.000 0.234 344 R C 2.367 178.603 176.300 -0.107 0.000 1.123 344 R CA 1.347 57.398 56.100 -0.082 0.000 0.975 344 R CB -0.547 29.711 30.300 -0.070 0.000 0.866 344 R HN 0.509 nan 8.270 nan 0.000 0.446 345 A N 1.266 123.999 122.820 -0.145 0.000 2.076 345 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 345 A C 1.792 179.164 177.584 -0.353 0.000 1.160 345 A CA 1.124 53.054 52.037 -0.178 0.000 0.653 345 A CB -0.279 18.642 19.000 -0.131 0.000 0.801 345 A HN 0.247 nan 8.150 nan 0.000 0.455 346 R N -0.422 119.803 120.500 -0.460 0.000 2.310 346 R HA 0.208 4.548 4.340 -0.001 0.000 0.202 346 R C 0.966 177.224 176.300 -0.070 0.000 0.933 346 R CA 0.449 56.120 56.100 -0.716 0.000 1.054 346 R CB -0.122 29.753 30.300 -0.709 0.000 0.985 346 R HN 0.374 nan 8.270 nan 0.000 0.489 347 A N 2.744 125.561 122.820 -0.005 0.000 2.958 347 A HA 0.048 4.368 4.320 -0.001 0.000 0.247 347 A C -0.017 177.640 177.584 0.122 0.000 1.679 347 A CA -0.162 51.944 52.037 0.115 0.000 1.345 347 A CB -0.595 18.441 19.000 0.060 0.000 1.013 347 A HN 0.300 nan 8.150 nan 0.000 0.641 348 R N -1.525 119.079 120.500 0.174 0.000 2.664 348 R HA 0.320 4.660 4.340 -0.001 0.000 0.266 348 R C 0.259 176.657 176.300 0.163 0.000 1.046 348 R CA -0.588 55.597 56.100 0.142 0.000 0.885 348 R CB 0.614 30.934 30.300 0.033 0.000 1.254 348 R HN 0.041 nan 8.270 nan 0.000 0.465 349 K N 1.371 121.791 120.400 0.034 0.000 2.001 349 K HA -0.267 4.052 4.320 -0.001 0.000 0.214 349 K C 1.332 177.686 176.600 -0.409 0.000 1.050 349 K CA 2.530 58.565 56.287 -0.419 0.000 0.934 349 K CB -0.118 31.847 32.500 -0.892 0.000 0.718 349 K HN 0.722 nan 8.250 nan 0.000 0.443 350 E N -0.930 119.107 120.200 -0.271 0.000 2.339 350 E HA -0.237 4.113 4.350 -0.001 0.000 0.201 350 E C 1.534 178.037 176.600 -0.161 0.000 1.015 350 E CA 1.314 57.588 56.400 -0.210 0.000 0.841 350 E CB -0.118 29.503 29.700 -0.131 0.000 0.754 350 E HN 0.505 nan 8.360 nan 0.000 0.508 351 Y N -1.714 118.419 120.300 -0.278 0.000 2.265 351 Y HA 0.006 4.556 4.550 -0.001 0.000 0.290 351 Y C 1.325 176.954 175.900 -0.452 0.000 1.137 351 Y CA 1.038 58.906 58.100 -0.387 0.000 1.147 351 Y CB -0.448 37.709 38.460 -0.506 0.000 1.104 351 Y HN 0.043 nan 8.280 nan 0.000 0.514 352 W N 1.903 123.097 121.300 -0.178 0.000 2.392 352 W HA -0.110 4.550 4.660 -0.001 0.000 0.279 352 W C 2.194 178.530 176.519 -0.305 0.000 1.225 352 W CA 1.484 58.552 57.345 -0.462 0.000 1.233 352 W CB -0.296 28.395 29.460 -1.282 0.000 1.122 352 W HN 0.371 nan 8.180 nan 0.000 0.561 353 E N -0.069 120.106 120.200 -0.041 0.000 2.427 353 E HA -0.075 4.275 4.350 -0.001 0.000 0.196 353 E C 1.023 177.598 176.600 -0.041 0.000 1.028 353 E CA 1.045 57.465 56.400 0.034 0.000 0.864 353 E CB -0.625 28.927 29.700 -0.246 0.000 0.813 353 E HN 0.475 nan 8.360 nan 0.000 0.514 354 N N 0.164 118.769 118.700 -0.158 0.000 2.294 354 N HA 0.097 4.837 4.740 -0.001 0.000 0.186 354 N C -0.351 175.043 175.510 -0.193 0.000 1.107 354 N CA -0.459 52.496 53.050 -0.158 0.000 0.884 354 N CB 0.531 38.904 38.487 -0.191 0.000 1.030 354 N HN 0.040 nan 8.380 nan 0.000 0.482 355 L N 2.672 123.720 121.223 -0.292 0.000 2.500 355 L HA 0.090 4.430 4.340 -0.001 0.000 0.272 355 L C -0.093 176.722 176.870 -0.092 0.000 1.149 355 L CA 0.114 54.768 54.840 -0.310 0.000 0.897 355 L CB 0.141 41.879 42.059 -0.534 0.000 1.178 355 L HN -0.049 nan 8.230 nan 0.000 0.473 356 R N 7.065 127.518 120.500 -0.080 0.000 2.408 356 R HA 0.273 4.613 4.340 -0.001 0.000 0.308 356 R C -0.177 176.122 176.300 -0.002 0.000 1.210 356 R CA -0.544 55.545 56.100 -0.019 0.000 1.115 356 R CB -0.385 29.898 30.300 -0.028 0.000 1.127 356 R HN 0.787 nan 8.270 nan 0.000 0.523 357 I N -0.429 120.172 120.570 0.050 0.000 2.752 357 I HA 0.165 4.335 4.170 -0.001 0.000 0.287 357 I C 0.437 176.583 176.117 0.049 0.000 1.188 357 I CA -0.230 61.118 61.300 0.080 0.000 1.427 357 I CB 0.684 38.779 38.000 0.158 0.000 1.365 357 I HN 0.303 nan 8.210 nan 0.000 0.585 358 A N 4.496 127.346 122.820 0.050 0.000 2.340 358 A HA 0.388 4.707 4.320 -0.001 0.000 0.268 358 A C 1.215 178.825 177.584 0.043 0.000 1.100 358 A CA -0.010 52.046 52.037 0.032 0.000 0.803 358 A CB 0.761 19.776 19.000 0.025 0.000 1.043 358 A HN 0.989 nan 8.150 nan 0.000 0.488 359 S N 1.428 117.145 115.700 0.029 0.000 2.436 359 S HA 0.262 4.732 4.470 -0.001 0.000 0.228 359 S C 1.498 176.126 174.600 0.048 0.000 1.014 359 S CA 1.137 59.360 58.200 0.039 0.000 0.950 359 S CB -0.399 62.818 63.200 0.029 0.000 0.784 359 S HN 2.602 nan 8.310 nan 0.000 0.504 360 G N 1.371 110.194 108.800 0.037 0.000 2.162 360 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 360 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 360 G C 0.245 175.176 174.900 0.051 0.000 0.976 360 G CA 0.257 45.383 45.100 0.044 0.000 0.655 360 G HN 0.589 nan 8.290 nan 0.000 0.533 361 R N 0.377 120.902 120.500 0.040 0.000 2.651 361 R HA 0.260 4.600 4.340 -0.001 0.000 0.282 361 R C -1.510 174.790 176.300 -0.000 0.000 1.565 361 R CA -1.165 54.970 56.100 0.059 0.000 1.661 361 R CB 1.406 31.751 30.300 0.076 0.000 1.189 361 R HN 0.204 nan 8.270 nan 0.000 0.621 362 P HA -0.155 nan 4.420 nan 0.000 0.226 362 P C 0.261 177.336 177.300 -0.374 0.000 1.153 362 P CA 1.153 64.085 63.100 -0.280 0.000 0.777 362 P CB 0.223 31.670 31.700 -0.423 0.000 0.794 363 Y N -0.541 119.771 120.300 0.020 0.000 2.461 363 Y HA 0.178 4.728 4.550 -0.001 0.000 0.277 363 Y C 0.735 176.648 175.900 0.022 0.000 1.182 363 Y CA -0.462 57.649 58.100 0.019 0.000 1.276 363 Y CB -0.364 38.107 38.460 0.018 0.000 1.087 363 Y HN -0.026 nan 8.280 nan 0.000 0.519 364 N N 0.602 119.364 118.700 0.102 0.000 2.362 364 N HA 0.356 5.095 4.740 -0.001 0.000 0.299 364 N C -2.533 173.006 175.510 0.048 0.000 1.170 364 N CA -1.788 51.312 53.050 0.083 0.000 0.825 364 N CB 0.792 39.329 38.487 0.083 0.000 1.299 364 N HN -0.155 nan 8.380 nan 0.000 0.502 365 P HA 0.207 nan 4.420 nan 0.000 0.278 365 P C -0.119 177.204 177.300 0.038 0.000 1.266 365 P CA -0.359 62.765 63.100 0.039 0.000 0.807 365 P CB 1.013 32.739 31.700 0.043 0.000 1.094 366 S N -1.136 114.583 115.700 0.033 0.000 2.517 366 S HA 0.215 4.685 4.470 -0.001 0.000 0.214 366 S C 0.843 175.470 174.600 0.046 0.000 0.991 366 S CA -0.118 58.102 58.200 0.034 0.000 0.906 366 S CB -0.139 63.074 63.200 0.022 0.000 0.789 366 S HN 0.410 nan 8.310 nan 0.000 0.513 367 M N 1.368 120.997 119.600 0.048 0.000 2.575 367 M HA 0.498 4.978 4.480 -0.001 0.000 0.284 367 M C -1.178 175.154 176.300 0.054 0.000 1.253 367 M CA -0.522 54.812 55.300 0.056 0.000 0.861 367 M CB 2.584 35.216 32.600 0.053 0.000 1.733 367 M HN 0.292 nan 8.290 nan 0.000 0.462 368 S N 0.316 116.051 115.700 0.058 0.000 2.667 368 S HA 0.694 5.163 4.470 -0.001 0.000 0.292 368 S C -1.314 173.315 174.600 0.049 0.000 1.126 368 S CA -1.102 57.129 58.200 0.052 0.000 0.881 368 S CB 2.340 65.573 63.200 0.056 0.000 1.132 368 S HN 0.626 nan 8.310 nan 0.000 0.492 369 K N 1.177 121.602 120.400 0.043 0.000 2.235 369 K HA 0.445 4.765 4.320 -0.001 0.000 0.266 369 K C -2.904 173.716 176.600 0.034 0.000 0.980 369 K CA -2.011 54.298 56.287 0.038 0.000 0.849 369 K CB 1.051 33.572 32.500 0.034 0.000 1.098 369 K HN 0.388 nan 8.250 nan 0.000 0.445 370 P HA -0.021 nan 4.420 nan 0.000 0.261 370 P C -1.071 176.238 177.300 0.014 0.000 1.173 370 P CA 0.883 63.993 63.100 0.017 0.000 0.760 370 P CB 0.362 32.072 31.700 0.017 0.000 0.783 371 D N 0.000 120.404 120.400 0.007 0.000 6.856 371 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 371 D CA 0.000 54.006 54.000 0.010 0.000 0.868 371 D CB 0.000 40.809 40.800 0.016 0.000 0.688 371 D HN 0.000 nan 8.370 nan 0.000 0.683