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 3mco_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVQYIIGIGT NSGFTIENIH LAITALESQQ NIRIIRKASL YSSKAVLKXX DATA SEQUENCE APKEWDIRFL NTAVKISSSL KPDELLVLLK DIELKIGRDL NAPAWSPRVI DATA SEQUENCE DLDILAAEDL ILETDKLTIP HKELINRSFA LAPLLELSKG WHHPKYVEWD DATA SEQUENCE LNIRLKELGE IVKLKQTLAN TIRMGIVNLS NQSFSDGNFD DNQRKLNLDE DATA SEQUENCE LIQSGAEIID IGAESTKPDX XPISIEEEFN KLNEFLEYFK SQLANLIYKP DATA SEQUENCE LVSIDTRKLE VMQKILAKHH DIIWMINDVE CNNIEQKAQL IAKYNKKYVI DATA SEQUENCE IHNXXXXXXX XXXXXXXXXX XVCDYIEQKK QILLKHGIAQ QNIYFDIGFG DATA SEQUENCE FGXXXDTARY LLENIIEIKR RLELKALVGH SRKPSVLGLT KDSNLATLDR DATA SEQUENCE ATRELSRKLE KLDIDIIRVH KI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 2.106 121.995 119.914 -0.041 0.000 2.459 2 V HA 0.389 4.509 4.120 0.000 0.000 0.295 2 V C -0.199 175.768 176.094 -0.211 0.000 1.029 2 V CA -0.720 61.472 62.300 -0.180 0.000 0.874 2 V CB 1.853 33.464 31.823 -0.354 0.000 0.985 2 V HN 0.769 nan 8.190 nan 0.000 0.438 3 Q N 3.112 122.785 119.800 -0.212 0.000 2.294 3 Q HA 0.422 4.762 4.340 0.000 0.000 0.257 3 Q C -1.547 174.308 176.000 -0.240 0.000 0.955 3 Q CA -0.073 55.650 55.803 -0.134 0.000 0.936 3 Q CB 1.115 29.810 28.738 -0.073 0.000 1.188 3 Q HN 0.686 nan 8.270 nan 0.000 0.420 4 Y N 1.640 121.914 120.300 -0.043 0.000 2.446 4 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 4 Y C -0.203 175.640 175.900 -0.095 0.000 1.055 4 Y CA -1.009 57.050 58.100 -0.068 0.000 1.101 4 Y CB 1.143 39.574 38.460 -0.049 0.000 1.221 4 Y HN 0.460 nan 8.280 nan 0.000 0.460 5 I N 4.417 124.999 120.570 0.021 0.000 2.312 5 I HA 0.225 4.396 4.170 0.000 0.000 0.290 5 I C -0.818 175.275 176.117 -0.039 0.000 1.008 5 I CA -0.373 60.891 61.300 -0.061 0.000 1.226 5 I CB 0.584 38.467 38.000 -0.196 0.000 1.371 5 I HN 0.310 nan 8.210 nan 0.000 0.468 6 I N 5.711 126.262 120.570 -0.032 0.000 2.321 6 I HA 0.392 4.563 4.170 0.000 0.000 0.291 6 I C 0.884 176.966 176.117 -0.059 0.000 0.998 6 I CA -0.391 60.882 61.300 -0.045 0.000 1.227 6 I CB 0.917 38.892 38.000 -0.041 0.000 1.368 6 I HN 0.601 nan 8.210 nan 0.000 0.466 7 G N 7.092 115.846 108.800 -0.077 0.000 2.390 7 G HA2 0.614 4.574 3.960 0.000 0.000 0.270 7 G HA3 0.614 4.574 3.960 0.000 0.000 0.270 7 G C -0.437 174.432 174.900 -0.050 0.000 1.211 7 G CA -0.335 44.718 45.100 -0.077 0.000 0.842 7 G HN 0.546 nan 8.290 nan 0.000 0.519 8 I N 1.400 121.955 120.570 -0.025 0.000 2.466 8 I HA 0.596 4.766 4.170 0.000 0.000 0.289 8 I C 0.507 176.630 176.117 0.010 0.000 1.026 8 I CA -0.630 60.664 61.300 -0.010 0.000 1.078 8 I CB 2.469 40.466 38.000 -0.005 0.000 1.249 8 I HN 0.622 nan 8.210 nan 0.000 0.429 9 G N 2.340 111.150 108.800 0.016 0.000 2.574 9 G HA2 0.739 4.699 3.960 0.000 0.000 0.299 9 G HA3 0.739 4.699 3.960 0.000 0.000 0.299 9 G C -1.381 173.592 174.900 0.123 0.000 1.298 9 G CA -0.590 44.557 45.100 0.078 0.000 0.952 9 G HN 0.506 nan 8.290 nan 0.000 0.477 10 T N -0.865 113.785 114.554 0.160 0.000 3.047 10 T HA 0.427 4.778 4.350 0.000 0.000 0.340 10 T C -1.092 173.386 174.700 -0.370 0.000 1.421 10 T CA -0.611 61.460 62.100 -0.049 0.000 1.090 10 T CB 1.403 70.245 68.868 -0.043 0.000 1.292 10 T HN 0.947 nan 8.240 nan 0.000 0.480 11 N N 1.679 119.974 118.700 -0.676 0.000 2.466 11 N HA 0.262 5.002 4.740 0.000 0.000 0.272 11 N C -0.770 174.456 175.510 -0.474 0.000 1.455 11 N CA -0.184 52.372 53.050 -0.823 0.000 0.875 11 N CB 0.673 38.178 38.487 -1.637 0.000 1.372 11 N HN 0.689 nan 8.380 nan 0.000 0.492 12 S N -1.431 114.080 115.700 -0.315 0.000 2.535 12 S HA 0.707 5.177 4.470 0.000 0.000 0.272 12 S C 0.269 174.749 174.600 -0.200 0.000 1.149 12 S CA 0.271 58.326 58.200 -0.240 0.000 0.888 12 S CB 1.490 64.555 63.200 -0.225 0.000 1.110 12 S HN 1.008 nan 8.310 nan 0.000 0.463 13 G N 2.423 111.083 108.800 -0.234 0.000 2.512 13 G HA2 -0.163 3.797 3.960 0.000 0.000 0.240 13 G HA3 -0.163 3.797 3.960 0.000 0.000 0.240 13 G C -0.516 174.208 174.900 -0.293 0.000 1.246 13 G CA -0.168 44.717 45.100 -0.358 0.000 0.919 13 G HN 1.262 nan 8.290 nan 0.000 0.577 14 F N 2.684 122.641 119.950 0.011 0.000 2.515 14 F HA 0.354 4.881 4.527 0.000 0.000 0.353 14 F C 2.218 178.003 175.800 -0.026 0.000 1.213 14 F CA 0.089 58.080 58.000 -0.015 0.000 1.194 14 F CB 0.835 39.853 39.000 0.030 0.000 1.488 14 F HN 0.704 nan 8.300 nan 0.000 0.619 15 T N -0.533 114.073 114.554 0.088 0.000 2.708 15 T HA -0.259 4.091 4.350 0.000 0.000 0.266 15 T C 1.870 176.628 174.700 0.096 0.000 1.037 15 T CA 1.202 63.327 62.100 0.041 0.000 1.146 15 T CB -0.245 68.612 68.868 -0.018 0.000 0.865 15 T HN 0.608 nan 8.240 nan 0.000 0.435 16 I N 1.314 121.968 120.570 0.140 0.000 2.439 16 I HA -0.067 4.104 4.170 0.000 0.000 0.251 16 I C 2.830 179.075 176.117 0.214 0.000 1.139 16 I CA 1.513 62.913 61.300 0.166 0.000 1.438 16 I CB -0.242 37.893 38.000 0.225 0.000 1.085 16 I HN 0.426 nan 8.210 nan 0.000 0.427 17 E N 0.718 121.024 120.200 0.175 0.000 2.153 17 E HA -0.264 4.087 4.350 0.000 0.000 0.194 17 E C 1.598 178.330 176.600 0.219 0.000 0.988 17 E CA 1.276 57.805 56.400 0.214 0.000 0.811 17 E CB -0.040 29.789 29.700 0.216 0.000 0.746 17 E HN 0.510 nan 8.360 nan 0.000 0.466 18 N N 0.661 119.463 118.700 0.169 0.000 2.309 18 N HA -0.095 4.646 4.740 0.000 0.000 0.182 18 N C 1.876 177.441 175.510 0.092 0.000 1.018 18 N CA 0.925 54.048 53.050 0.121 0.000 0.876 18 N CB -0.024 38.508 38.487 0.075 0.000 0.972 18 N HN 0.362 nan 8.380 nan 0.000 0.434 19 I N 0.187 120.801 120.570 0.074 0.000 2.333 19 I HA -0.158 4.012 4.170 0.000 0.000 0.246 19 I C 2.025 178.144 176.117 0.004 0.000 1.106 19 I CA 0.787 62.092 61.300 0.008 0.000 1.411 19 I CB -0.558 37.407 38.000 -0.058 0.000 1.082 19 I HN 0.179 nan 8.210 nan 0.000 0.420 20 H N 1.260 120.362 119.070 0.053 0.000 2.353 20 H HA -0.066 4.490 4.556 0.000 0.000 0.300 20 H C 2.404 177.768 175.328 0.060 0.000 1.090 20 H CA 1.409 57.489 56.048 0.053 0.000 1.327 20 H CB -0.033 29.765 29.762 0.060 0.000 1.383 20 H HN 0.305 nan 8.280 nan 0.000 0.508 21 L N -0.108 121.236 121.223 0.202 0.000 2.217 21 L HA -0.064 4.276 4.340 0.000 0.000 0.211 21 L C 2.828 179.754 176.870 0.094 0.000 1.107 21 L CA 0.670 55.594 54.840 0.141 0.000 0.783 21 L CB -0.340 41.801 42.059 0.136 0.000 0.919 21 L HN 0.181 nan 8.230 nan 0.000 0.442 22 A N 0.487 123.352 122.820 0.076 0.000 1.872 22 A HA -0.120 4.200 4.320 0.000 0.000 0.214 22 A C 2.213 179.819 177.584 0.037 0.000 1.187 22 A CA 1.165 53.229 52.037 0.044 0.000 0.614 22 A CB -0.483 18.534 19.000 0.028 0.000 0.826 22 A HN 0.258 nan 8.150 nan 0.000 0.442 23 I N -0.548 120.045 120.570 0.038 0.000 2.099 23 I HA -0.267 3.903 4.170 0.000 0.000 0.239 23 I C 2.664 178.810 176.117 0.048 0.000 1.066 23 I CA 1.920 63.239 61.300 0.032 0.000 1.324 23 I CB -0.690 37.326 38.000 0.025 0.000 1.037 23 I HN 0.246 nan 8.210 nan 0.000 0.401 24 T N 0.667 115.266 114.554 0.075 0.000 2.685 24 T HA -0.292 4.058 4.350 0.000 0.000 0.268 24 T C 1.918 176.649 174.700 0.052 0.000 1.034 24 T CA 1.710 63.853 62.100 0.072 0.000 1.149 24 T CB -0.389 68.533 68.868 0.091 0.000 0.860 24 T HN 0.534 nan 8.240 nan 0.000 0.449 25 A N 0.723 123.572 122.820 0.048 0.000 1.902 25 A HA 0.015 4.335 4.320 0.000 0.000 0.217 25 A C 2.316 179.913 177.584 0.023 0.000 1.181 25 A CA 1.202 53.260 52.037 0.035 0.000 0.623 25 A CB -0.717 18.302 19.000 0.032 0.000 0.818 25 A HN 0.501 nan 8.150 nan 0.000 0.443 26 L N -1.072 120.162 121.223 0.018 0.000 2.056 26 L HA -0.166 4.174 4.340 0.000 0.000 0.207 26 L C 2.658 179.536 176.870 0.014 0.000 1.078 26 L CA 1.738 56.582 54.840 0.008 0.000 0.749 26 L CB -0.435 41.624 42.059 0.000 0.000 0.901 26 L HN 0.594 nan 8.230 nan 0.000 0.433 27 E N 0.155 120.369 120.200 0.023 0.000 2.153 27 E HA -0.222 4.128 4.350 0.000 0.000 0.194 27 E C 2.216 178.831 176.600 0.024 0.000 0.988 27 E CA 1.283 57.698 56.400 0.026 0.000 0.811 27 E CB 0.105 29.825 29.700 0.033 0.000 0.746 27 E HN 0.485 nan 8.360 nan 0.000 0.466 28 S N 0.287 116.002 115.700 0.025 0.000 2.419 28 S HA -0.148 4.322 4.470 0.000 0.000 0.235 28 S C 0.928 175.539 174.600 0.018 0.000 1.019 28 S CA 0.384 58.598 58.200 0.023 0.000 0.982 28 S CB -0.153 63.061 63.200 0.025 0.000 0.789 28 S HN 0.140 nan 8.310 nan 0.000 0.490 29 Q N 1.390 121.199 119.800 0.015 0.000 2.337 29 Q HA 0.208 4.548 4.340 0.000 0.000 0.270 29 Q C 0.803 176.812 176.000 0.015 0.000 1.002 29 Q CA 0.045 55.855 55.803 0.012 0.000 0.888 29 Q CB 0.528 29.269 28.738 0.006 0.000 1.222 29 Q HN 0.509 nan 8.270 nan 0.000 0.400 30 Q N 1.467 121.275 119.800 0.014 0.000 2.432 30 Q HA -0.057 4.283 4.340 0.000 0.000 0.205 30 Q C 0.474 176.484 176.000 0.018 0.000 0.945 30 Q CA 0.519 56.331 55.803 0.016 0.000 0.924 30 Q CB 0.282 29.029 28.738 0.014 0.000 1.016 30 Q HN 0.613 nan 8.270 nan 0.000 0.503 31 N N -0.100 118.611 118.700 0.018 0.000 2.273 31 N HA 0.156 4.897 4.740 0.000 0.000 0.231 31 N C -0.136 175.391 175.510 0.029 0.000 1.134 31 N CA 0.014 53.078 53.050 0.023 0.000 0.856 31 N CB 0.487 38.987 38.487 0.021 0.000 1.068 31 N HN 0.065 nan 8.380 nan 0.000 0.510 32 I N -0.136 120.449 120.570 0.026 0.000 2.722 32 I HA 0.402 4.572 4.170 0.000 0.000 0.295 32 I C -0.728 175.407 176.117 0.030 0.000 1.161 32 I CA -0.790 60.528 61.300 0.030 0.000 1.032 32 I CB 2.402 40.412 38.000 0.016 0.000 1.244 32 I HN -0.184 nan 8.210 nan 0.000 0.421 33 R N 5.061 125.583 120.500 0.036 0.000 2.621 33 R HA 0.583 4.923 4.340 0.000 0.000 0.284 33 R C -1.148 175.172 176.300 0.033 0.000 0.998 33 R CA -0.747 55.372 56.100 0.031 0.000 0.895 33 R CB 2.154 32.471 30.300 0.029 0.000 1.195 33 R HN 0.388 nan 8.270 nan 0.000 0.450 34 I N 5.000 125.587 120.570 0.028 0.000 2.396 34 I HA 0.077 4.247 4.170 0.000 0.000 0.289 34 I C 1.197 177.328 176.117 0.024 0.000 1.056 34 I CA 0.341 61.657 61.300 0.026 0.000 1.365 34 I CB 0.800 38.814 38.000 0.024 0.000 1.407 34 I HN 0.754 nan 8.210 nan 0.000 0.509 35 I N 5.354 125.937 120.570 0.022 0.000 2.556 35 I HA 0.097 4.267 4.170 0.000 0.000 0.251 35 I C 1.022 177.149 176.117 0.016 0.000 1.105 35 I CA 0.592 61.903 61.300 0.019 0.000 1.436 35 I CB 0.198 38.209 38.000 0.017 0.000 1.139 35 I HN 0.509 nan 8.210 nan 0.000 0.438 36 R N 0.742 121.249 120.500 0.013 0.000 2.594 36 R HA 0.400 4.740 4.340 0.000 0.000 0.265 36 R C -1.432 174.872 176.300 0.008 0.000 1.070 36 R CA -0.710 55.397 56.100 0.011 0.000 0.909 36 R CB 2.445 32.752 30.300 0.010 0.000 1.243 36 R HN -0.060 nan 8.270 nan 0.000 0.455 37 K N 1.131 121.535 120.400 0.007 0.000 2.138 37 K HA 0.597 4.917 4.320 0.000 0.000 0.263 37 K C -0.215 176.391 176.600 0.010 0.000 0.965 37 K CA -0.474 55.814 56.287 0.002 0.000 0.868 37 K CB 1.978 34.474 32.500 -0.007 0.000 1.083 37 K HN 0.595 nan 8.250 nan 0.000 0.443 38 A N 1.447 124.281 122.820 0.023 0.000 2.240 38 A HA 0.473 4.794 4.320 0.000 0.000 0.292 38 A C -0.048 177.564 177.584 0.046 0.000 1.121 38 A CA -0.479 51.594 52.037 0.060 0.000 0.851 38 A CB 0.500 19.565 19.000 0.109 0.000 1.167 38 A HN 0.663 nan 8.150 nan 0.000 0.503 39 S N -1.259 114.472 115.700 0.052 0.000 2.626 39 S HA 0.411 4.881 4.470 0.000 0.000 0.257 39 S C -0.006 174.508 174.600 -0.144 0.000 1.288 39 S CA -0.219 57.913 58.200 -0.115 0.000 0.980 39 S CB 0.091 63.118 63.200 -0.289 0.000 0.975 39 S HN 0.443 nan 8.310 nan 0.000 0.577 40 L N 1.383 122.436 121.223 -0.284 0.000 2.307 40 L HA 0.487 4.827 4.340 0.000 0.000 0.282 40 L C -1.230 175.388 176.870 -0.420 0.000 1.051 40 L CA -0.387 54.332 54.840 -0.202 0.000 0.804 40 L CB 0.507 42.472 42.059 -0.155 0.000 1.197 40 L HN 0.608 nan 8.230 nan 0.000 0.431 41 Y N 0.609 120.915 120.300 0.010 0.000 2.536 41 Y HA 0.495 5.045 4.550 0.000 0.000 0.347 41 Y C 0.090 176.021 175.900 0.052 0.000 1.000 41 Y CA -0.662 57.458 58.100 0.032 0.000 1.051 41 Y CB 2.367 40.856 38.460 0.049 0.000 1.259 41 Y HN 0.449 nan 8.280 nan 0.000 0.468 42 S N 1.736 117.563 115.700 0.212 0.000 2.521 42 S HA 0.849 5.319 4.470 0.000 0.000 0.295 42 S C -1.214 173.474 174.600 0.146 0.000 1.098 42 S CA -0.382 57.909 58.200 0.151 0.000 0.999 42 S CB 0.706 63.973 63.200 0.111 0.000 1.034 42 S HN 0.802 nan 8.310 nan 0.000 0.483 43 S N 3.403 119.175 115.700 0.120 0.000 2.537 43 S HA 0.496 4.966 4.470 0.000 0.000 0.270 43 S C -1.039 173.612 174.600 0.086 0.000 1.142 43 S CA -1.066 57.196 58.200 0.102 0.000 0.870 43 S CB 1.082 64.350 63.200 0.114 0.000 1.112 43 S HN 0.858 nan 8.310 nan 0.000 0.466 44 K N 1.312 121.759 120.400 0.079 0.000 2.550 44 K HA 0.322 4.642 4.320 0.000 0.000 0.280 44 K C 0.516 177.168 176.600 0.086 0.000 0.987 44 K CA 0.347 56.683 56.287 0.080 0.000 1.048 44 K CB 0.115 32.658 32.500 0.072 0.000 0.879 44 K HN 0.876 nan 8.250 nan 0.000 0.491 45 A N 3.582 126.495 122.820 0.155 0.000 2.488 45 A HA 0.164 4.484 4.320 0.000 0.000 0.249 45 A C -0.381 177.251 177.584 0.082 0.000 1.083 45 A CA -0.466 51.688 52.037 0.195 0.000 0.768 45 A CB 0.467 19.700 19.000 0.387 0.000 1.017 45 A HN 0.499 nan 8.150 nan 0.000 0.496 46 V N 5.220 125.103 119.914 -0.053 0.000 2.353 46 V HA 0.238 4.358 4.120 0.000 0.000 0.264 46 V C 0.179 176.379 176.094 0.177 0.000 1.049 46 V CA 0.130 62.464 62.300 0.057 0.000 0.896 46 V CB -0.010 31.849 31.823 0.060 0.000 1.025 46 V HN 0.698 nan 8.190 nan 0.000 0.475 47 L N 5.102 126.486 121.223 0.268 0.000 2.344 47 L HA 0.777 5.118 4.340 0.000 0.000 0.272 47 L C 0.020 177.113 176.870 0.372 0.000 1.035 47 L CA -0.489 54.583 54.840 0.387 0.000 0.807 47 L CB 1.748 43.996 42.059 0.315 0.000 1.237 47 L HN 0.583 nan 8.230 nan 0.000 0.442 52 P HA 0.246 nan 4.420 nan 0.000 0.271 52 P C 1.039 178.144 177.300 -0.325 0.000 1.226 52 P CA -0.286 62.499 63.100 -0.525 0.000 0.765 52 P CB 0.939 32.141 31.700 -0.832 0.000 0.835 53 K N 2.264 122.567 120.400 -0.162 0.000 2.148 53 K HA -0.252 4.068 4.320 0.000 0.000 0.213 53 K C 1.188 177.783 176.600 -0.009 0.000 1.050 53 K CA 1.828 58.077 56.287 -0.063 0.000 0.932 53 K CB -0.207 32.263 32.500 -0.051 0.000 0.717 53 K HN 0.626 nan 8.250 nan 0.000 0.462 54 E N -1.253 118.935 120.200 -0.020 0.000 2.510 54 E HA -0.172 4.178 4.350 0.000 0.000 0.202 54 E C 1.313 178.090 176.600 0.296 0.000 1.072 54 E CA 0.390 56.847 56.400 0.095 0.000 0.883 54 E CB -0.083 29.675 29.700 0.097 0.000 0.818 54 E HN 0.409 nan 8.360 nan 0.000 0.548 55 W N 0.709 122.009 121.300 -0.000 0.000 3.077 55 W HA 0.102 4.762 4.660 0.000 0.000 0.266 55 W C 0.256 176.785 176.519 0.016 0.000 1.300 55 W CA -0.478 56.876 57.345 0.014 0.000 1.586 55 W CB -0.052 29.441 29.460 0.056 0.000 1.103 55 W HN -0.133 nan 8.180 nan 0.000 0.652 56 D N 1.186 121.713 120.400 0.213 0.000 2.483 56 D HA 0.188 4.828 4.640 0.000 0.000 0.220 56 D C -0.765 175.559 176.300 0.039 0.000 1.173 56 D CA 0.153 54.228 54.000 0.125 0.000 0.964 56 D CB -0.289 40.569 40.800 0.098 0.000 1.046 56 D HN -0.128 nan 8.370 nan 0.000 0.517 57 I N 1.212 121.773 120.570 -0.014 0.000 2.466 57 I HA 0.356 4.526 4.170 0.000 0.000 0.289 57 I C -0.314 175.719 176.117 -0.141 0.000 1.026 57 I CA -0.817 60.424 61.300 -0.100 0.000 1.078 57 I CB 1.177 39.086 38.000 -0.152 0.000 1.249 57 I HN 0.009 nan 8.210 nan 0.000 0.429 58 R N 5.117 125.559 120.500 -0.097 0.000 2.638 58 R HA 0.123 4.463 4.340 0.000 0.000 0.268 58 R C -0.907 175.324 176.300 -0.116 0.000 1.006 58 R CA 0.460 56.536 56.100 -0.040 0.000 1.088 58 R CB 0.187 30.476 30.300 -0.017 0.000 0.950 58 R HN 0.468 nan 8.270 nan 0.000 0.419 59 F N 1.501 121.380 119.950 -0.119 0.000 2.370 59 F HA 0.246 4.773 4.527 0.000 0.000 0.324 59 F C 0.350 176.104 175.800 -0.077 0.000 1.116 59 F CA -0.447 57.463 58.000 -0.150 0.000 1.123 59 F CB 0.765 39.589 39.000 -0.293 0.000 1.238 59 F HN 0.239 nan 8.300 nan 0.000 0.536 60 L N 3.182 124.478 121.223 0.121 0.000 2.305 60 L HA 0.446 4.786 4.340 0.000 0.000 0.284 60 L C -1.199 175.751 176.870 0.134 0.000 1.013 60 L CA -0.238 54.676 54.840 0.124 0.000 0.819 60 L CB 0.911 43.030 42.059 0.099 0.000 1.227 60 L HN 0.579 nan 8.230 nan 0.000 0.417 61 N N 2.090 120.879 118.700 0.149 0.000 2.265 61 N HA 0.812 5.553 4.740 0.000 0.000 0.300 61 N C -0.957 174.660 175.510 0.180 0.000 1.148 61 N CA -0.574 52.555 53.050 0.131 0.000 0.772 61 N CB 2.213 40.769 38.487 0.115 0.000 1.434 61 N HN 0.613 nan 8.380 nan 0.000 0.481 62 T N -0.474 114.150 114.554 0.116 0.000 2.626 62 T HA 0.866 5.216 4.350 0.000 0.000 0.299 62 T C -1.971 172.755 174.700 0.044 0.000 1.181 62 T CA -0.468 61.709 62.100 0.129 0.000 1.053 62 T CB 1.008 69.919 68.868 0.073 0.000 1.566 62 T HN 0.564 nan 8.240 nan 0.000 0.486 63 A N 0.435 123.271 122.820 0.027 0.000 2.589 63 A HA 0.744 5.064 4.320 0.000 0.000 0.296 63 A C -1.451 176.126 177.584 -0.012 0.000 1.062 63 A CA -0.439 51.588 52.037 -0.017 0.000 0.686 63 A CB 1.556 20.523 19.000 -0.056 0.000 1.282 63 A HN 1.114 nan 8.150 nan 0.000 0.404 64 V N 1.776 121.677 119.914 -0.020 0.000 2.604 64 V HA 0.650 4.770 4.120 0.000 0.000 0.305 64 V C -0.302 175.785 176.094 -0.012 0.000 1.043 64 V CA -0.721 61.572 62.300 -0.012 0.000 0.888 64 V CB 1.636 33.455 31.823 -0.007 0.000 0.995 64 V HN 0.903 nan 8.190 nan 0.000 0.429 65 K N 7.046 127.442 120.400 -0.006 0.000 2.248 65 K HA 0.560 4.880 4.320 0.000 0.000 0.281 65 K C -0.513 176.101 176.600 0.023 0.000 1.054 65 K CA -0.502 55.785 56.287 -0.001 0.000 0.903 65 K CB 0.971 33.464 32.500 -0.012 0.000 1.077 65 K HN 0.793 nan 8.250 nan 0.000 0.474 66 I N -0.984 119.618 120.570 0.053 0.000 3.023 66 I HA 0.527 4.697 4.170 0.000 0.000 0.312 66 I C -0.484 175.687 176.117 0.090 0.000 1.056 66 I CA -0.877 60.463 61.300 0.067 0.000 1.033 66 I CB 2.111 40.154 38.000 0.072 0.000 1.233 66 I HN 0.322 nan 8.210 nan 0.000 0.462 67 S N 1.107 116.856 115.700 0.081 0.000 2.532 67 S HA 0.786 5.256 4.470 0.000 0.000 0.301 67 S C -0.820 173.846 174.600 0.109 0.000 1.083 67 S CA -0.324 57.926 58.200 0.083 0.000 1.025 67 S CB 1.289 64.516 63.200 0.046 0.000 1.056 67 S HN 0.909 nan 8.310 nan 0.000 0.494 68 S N 1.177 116.959 115.700 0.137 0.000 2.565 68 S HA 0.362 4.832 4.470 0.000 0.000 0.274 68 S C -0.178 174.503 174.600 0.134 0.000 1.144 68 S CA -0.019 58.262 58.200 0.135 0.000 0.849 68 S CB 0.905 64.199 63.200 0.156 0.000 1.103 68 S HN 0.954 nan 8.310 nan 0.000 0.455 69 S N 3.042 118.797 115.700 0.092 0.000 2.622 69 S HA 0.383 4.853 4.470 0.000 0.000 0.236 69 S C 0.282 174.936 174.600 0.090 0.000 0.956 69 S CA -0.460 57.788 58.200 0.081 0.000 0.971 69 S CB -0.698 62.532 63.200 0.050 0.000 0.782 69 S HN 0.595 nan 8.310 nan 0.000 0.468 70 L N 2.105 123.396 121.223 0.113 0.000 2.380 70 L HA 0.325 4.666 4.340 0.000 0.000 0.273 70 L C 0.582 177.530 176.870 0.131 0.000 1.138 70 L CA -0.431 54.456 54.840 0.078 0.000 0.832 70 L CB 0.740 42.804 42.059 0.008 0.000 1.124 70 L HN 0.180 nan 8.230 nan 0.000 0.454 71 K N 3.967 124.419 120.400 0.086 0.000 2.319 71 K HA 0.085 4.405 4.320 0.000 0.000 0.265 71 K C -1.559 175.100 176.600 0.099 0.000 1.000 71 K CA -1.330 55.018 56.287 0.103 0.000 0.943 71 K CB 0.637 33.173 32.500 0.060 0.000 0.950 71 K HN 0.284 nan 8.250 nan 0.000 0.485 72 P HA -0.235 nan 4.420 nan 0.000 0.216 72 P C 0.532 177.850 177.300 0.029 0.000 1.150 72 P CA 1.426 64.600 63.100 0.123 0.000 0.837 72 P CB 0.080 31.874 31.700 0.156 0.000 0.786 73 D N -0.262 120.157 120.400 0.033 0.000 2.183 73 D HA -0.154 4.486 4.640 0.000 0.000 0.203 73 D C 1.542 177.841 176.300 -0.002 0.000 0.969 73 D CA 0.924 54.933 54.000 0.015 0.000 0.842 73 D CB -0.613 40.200 40.800 0.021 0.000 0.957 73 D HN 0.238 nan 8.370 nan 0.000 0.484 74 E N 0.059 120.258 120.200 -0.002 0.000 2.106 74 E HA -0.106 4.244 4.350 0.000 0.000 0.192 74 E C 2.142 178.715 176.600 -0.045 0.000 0.984 74 E CA 0.283 56.675 56.400 -0.013 0.000 0.806 74 E CB 0.011 29.711 29.700 -0.001 0.000 0.750 74 E HN 0.138 nan 8.360 nan 0.000 0.458 75 L N 0.772 121.942 121.223 -0.088 0.000 2.056 75 L HA -0.119 4.221 4.340 0.000 0.000 0.207 75 L C 2.141 178.935 176.870 -0.126 0.000 1.078 75 L CA 1.127 55.864 54.840 -0.173 0.000 0.749 75 L CB -0.374 41.447 42.059 -0.396 0.000 0.901 75 L HN 0.135 nan 8.230 nan 0.000 0.433 76 L N -1.290 119.881 121.223 -0.086 0.000 2.042 76 L HA -0.176 4.164 4.340 0.000 0.000 0.210 76 L C 2.363 179.215 176.870 -0.029 0.000 1.076 76 L CA 1.758 56.570 54.840 -0.046 0.000 0.749 76 L CB -0.631 41.418 42.059 -0.016 0.000 0.893 76 L HN 0.113 nan 8.230 nan 0.000 0.432 77 V N -0.532 119.368 119.914 -0.025 0.000 2.261 77 V HA -0.294 3.826 4.120 0.000 0.000 0.246 77 V C 2.499 178.583 176.094 -0.018 0.000 1.047 77 V CA 1.822 64.114 62.300 -0.014 0.000 1.015 77 V CB -0.800 31.018 31.823 -0.009 0.000 0.642 77 V HN 0.554 nan 8.190 nan 0.000 0.446 78 L N -0.282 120.923 121.223 -0.030 0.000 2.043 78 L HA -0.192 4.148 4.340 0.000 0.000 0.212 78 L C 2.207 179.061 176.870 -0.027 0.000 1.075 78 L CA 1.976 56.799 54.840 -0.029 0.000 0.752 78 L CB -0.509 41.525 42.059 -0.042 0.000 0.891 78 L HN 0.214 nan 8.230 nan 0.000 0.432 79 L N -0.805 120.395 121.223 -0.038 0.000 2.056 79 L HA -0.171 4.169 4.340 0.000 0.000 0.207 79 L C 2.666 179.529 176.870 -0.012 0.000 1.078 79 L CA 1.055 55.877 54.840 -0.030 0.000 0.749 79 L CB -0.735 41.298 42.059 -0.043 0.000 0.901 79 L HN 0.234 nan 8.230 nan 0.000 0.433 80 K N -0.124 120.272 120.400 -0.007 0.000 2.097 80 K HA -0.216 4.104 4.320 0.000 0.000 0.206 80 K C 1.685 178.288 176.600 0.005 0.000 1.049 80 K CA 1.458 57.748 56.287 0.004 0.000 0.933 80 K CB -0.379 32.125 32.500 0.007 0.000 0.717 80 K HN 0.249 nan 8.250 nan 0.000 0.442 81 D N 1.021 121.423 120.400 0.002 0.000 2.117 81 D HA -0.085 4.556 4.640 0.000 0.000 0.197 81 D C 1.906 178.211 176.300 0.008 0.000 0.987 81 D CA 0.839 54.842 54.000 0.005 0.000 0.829 81 D CB -0.039 40.763 40.800 0.003 0.000 0.961 81 D HN 0.120 nan 8.370 nan 0.000 0.460 82 I N 0.432 121.005 120.570 0.005 0.000 2.226 82 I HA -0.195 3.975 4.170 0.000 0.000 0.245 82 I C 2.262 178.387 176.117 0.015 0.000 1.100 82 I CA 0.979 62.285 61.300 0.010 0.000 1.374 82 I CB -0.287 37.715 38.000 0.005 0.000 1.057 82 I HN 0.066 nan 8.210 nan 0.000 0.413 83 E N 0.809 121.015 120.200 0.011 0.000 2.118 83 E HA -0.218 4.132 4.350 0.000 0.000 0.195 83 E C 2.298 178.907 176.600 0.016 0.000 0.992 83 E CA 1.209 57.617 56.400 0.014 0.000 0.804 83 E CB -0.095 29.612 29.700 0.012 0.000 0.741 83 E HN 0.496 nan 8.360 nan 0.000 0.458 84 L N 0.703 121.935 121.223 0.016 0.000 2.044 84 L HA -0.146 4.194 4.340 0.000 0.000 0.205 84 L C 2.328 179.211 176.870 0.021 0.000 1.075 84 L CA 1.053 55.903 54.840 0.017 0.000 0.747 84 L CB -0.333 41.734 42.059 0.015 0.000 0.903 84 L HN 0.005 nan 8.230 nan 0.000 0.435 85 K N 0.200 120.614 120.400 0.023 0.000 2.074 85 K HA -0.187 4.133 4.320 0.000 0.000 0.209 85 K C 1.996 178.618 176.600 0.036 0.000 1.048 85 K CA 1.250 57.554 56.287 0.029 0.000 0.926 85 K CB -0.160 32.358 32.500 0.030 0.000 0.713 85 K HN 0.221 nan 8.250 nan 0.000 0.444 86 I N -0.526 120.066 120.570 0.037 0.000 2.439 86 I HA -0.070 4.100 4.170 0.000 0.000 0.251 86 I C 1.361 177.501 176.117 0.039 0.000 1.139 86 I CA 1.321 62.648 61.300 0.046 0.000 1.438 86 I CB -0.710 37.317 38.000 0.045 0.000 1.085 86 I HN 0.461 nan 8.210 nan 0.000 0.427 87 G N 1.650 110.466 108.800 0.026 0.000 2.244 87 G HA2 -0.130 3.830 3.960 0.000 0.000 0.163 87 G HA3 -0.130 3.830 3.960 0.000 0.000 0.163 87 G C 0.085 174.987 174.900 0.004 0.000 1.064 87 G CA -0.469 44.642 45.100 0.017 0.000 0.757 87 G HN 0.318 nan 8.290 nan 0.000 0.484 88 R N 0.934 121.438 120.500 0.006 0.000 2.265 88 R HA 0.572 4.912 4.340 0.000 0.000 0.314 88 R C 0.099 176.400 176.300 0.001 0.000 1.053 88 R CA -0.326 55.774 56.100 -0.000 0.000 0.931 88 R CB 0.268 30.572 30.300 0.007 0.000 1.024 88 R HN 0.122 nan 8.270 nan 0.000 0.457 89 D N 2.422 122.818 120.400 -0.006 0.000 2.372 89 D HA 0.048 4.688 4.640 0.000 0.000 0.243 89 D C -0.120 176.183 176.300 0.006 0.000 1.297 89 D CA -0.013 53.986 54.000 -0.003 0.000 0.958 89 D CB 0.491 41.283 40.800 -0.013 0.000 1.114 89 D HN 0.502 nan 8.370 nan 0.000 0.496 90 L N 2.425 123.653 121.223 0.009 0.000 2.400 90 L HA 0.022 4.362 4.340 0.000 0.000 0.262 90 L C -0.070 176.810 176.870 0.016 0.000 1.309 90 L CA -0.021 54.827 54.840 0.014 0.000 1.186 90 L CB -0.796 41.272 42.059 0.014 0.000 1.375 90 L HN 0.325 nan 8.230 nan 0.000 0.433 91 N N 2.219 120.931 118.700 0.020 0.000 2.700 91 N HA -0.219 4.521 4.740 0.000 0.000 0.265 91 N C 0.466 175.990 175.510 0.022 0.000 0.975 91 N CA 0.870 53.936 53.050 0.027 0.000 0.800 91 N CB -0.526 37.979 38.487 0.029 0.000 0.908 91 N HN 0.657 nan 8.380 nan 0.000 0.551 92 A N 0.949 123.776 122.820 0.011 0.000 2.454 92 A HA 0.270 4.591 4.320 0.000 0.000 0.256 92 A C -0.962 176.627 177.584 0.008 0.000 1.132 92 A CA -0.429 51.609 52.037 0.003 0.000 0.810 92 A CB -0.376 18.604 19.000 -0.033 0.000 1.083 92 A HN 0.301 nan 8.150 nan 0.000 0.516 93 P HA 0.157 nan 4.420 nan 0.000 0.271 93 P C -0.287 177.031 177.300 0.030 0.000 1.233 93 P CA 0.489 63.640 63.100 0.085 0.000 0.795 93 P CB 0.104 31.975 31.700 0.286 0.000 0.936 94 A N 2.263 125.127 122.820 0.073 0.000 2.618 94 A HA 0.153 4.473 4.320 0.000 0.000 0.293 94 A C -0.189 177.437 177.584 0.070 0.000 1.413 94 A CA -0.230 51.764 52.037 -0.072 0.000 1.074 94 A CB -1.614 17.288 19.000 -0.163 0.000 1.087 94 A HN 0.511 nan 8.150 nan 0.000 0.553 95 W N 0.896 122.173 121.300 -0.038 0.000 5.043 95 W HA -0.200 4.461 4.660 0.000 0.000 0.411 95 W C 0.676 177.022 176.519 -0.290 0.000 1.609 95 W CA 0.452 57.755 57.345 -0.069 0.000 0.894 95 W CB -2.510 26.975 29.460 0.042 0.000 2.818 95 W HN 1.074 nan 8.180 nan 0.000 1.308 96 S N -0.765 114.640 115.700 -0.491 0.000 2.730 96 S HA 0.835 5.305 4.470 0.000 0.000 0.284 96 S C -1.977 172.287 174.600 -0.560 0.000 1.153 96 S CA -1.643 55.824 58.200 -1.222 0.000 0.995 96 S CB 2.087 64.172 63.200 -1.858 0.000 1.058 96 S HN -0.116 nan 8.310 nan 0.000 0.552 97 P HA 0.031 nan 4.420 nan 0.000 0.263 97 P C -0.686 176.466 177.300 -0.246 0.000 1.162 97 P CA 0.529 63.424 63.100 -0.342 0.000 0.758 97 P CB 0.217 31.738 31.700 -0.298 0.000 0.773 98 R N 2.549 122.923 120.500 -0.211 0.000 2.561 98 R HA 0.239 4.579 4.340 0.000 0.000 0.297 98 R C 0.930 177.157 176.300 -0.120 0.000 0.969 98 R CA -0.832 55.199 56.100 -0.114 0.000 0.879 98 R CB 1.397 31.690 30.300 -0.012 0.000 1.178 98 R HN 0.137 nan 8.270 nan 0.000 0.445 99 V N 2.423 122.289 119.914 -0.080 0.000 2.237 99 V HA -0.133 3.987 4.120 0.000 0.000 0.245 99 V C 1.028 177.104 176.094 -0.030 0.000 1.046 99 V CA 1.795 64.059 62.300 -0.060 0.000 1.007 99 V CB -0.420 31.383 31.823 -0.033 0.000 0.638 99 V HN 0.691 nan 8.190 nan 0.000 0.445 100 I N -1.939 118.625 120.570 -0.009 0.000 2.894 100 I HA 0.783 4.953 4.170 0.000 0.000 0.302 100 I C -1.345 174.779 176.117 0.011 0.000 1.188 100 I CA -1.756 59.549 61.300 0.007 0.000 1.014 100 I CB 1.807 39.816 38.000 0.015 0.000 1.242 100 I HN 0.007 nan 8.210 nan 0.000 0.430 101 D N 3.866 124.274 120.400 0.013 0.000 2.736 101 D HA 0.571 5.211 4.640 0.000 0.000 0.243 101 D C -1.694 174.598 176.300 -0.013 0.000 1.304 101 D CA -0.148 53.853 54.000 0.001 0.000 0.934 101 D CB 1.240 42.036 40.800 -0.008 0.000 1.382 101 D HN 0.688 nan 8.370 nan 0.000 0.571 102 L N 3.415 124.631 121.223 -0.013 0.000 2.294 102 L HA 0.515 4.855 4.340 0.000 0.000 0.283 102 L C -0.643 176.210 176.870 -0.029 0.000 1.015 102 L CA -0.887 53.938 54.840 -0.024 0.000 0.831 102 L CB 1.341 43.388 42.059 -0.020 0.000 1.217 102 L HN 0.255 nan 8.230 nan 0.000 0.420 103 D N 3.702 124.071 120.400 -0.052 0.000 2.248 103 D HA 0.447 5.087 4.640 0.000 0.000 0.246 103 D C 0.108 176.385 176.300 -0.039 0.000 1.027 103 D CA -0.345 53.629 54.000 -0.044 0.000 0.853 103 D CB 2.601 43.319 40.800 -0.137 0.000 1.243 103 D HN 0.263 nan 8.370 nan 0.000 0.462 104 I N 2.375 122.951 120.570 0.010 0.000 2.421 104 I HA 0.042 4.212 4.170 0.000 0.000 0.291 104 I C 1.367 177.509 176.117 0.042 0.000 1.089 104 I CA -0.190 61.123 61.300 0.021 0.000 1.354 104 I CB 0.572 38.599 38.000 0.046 0.000 1.413 104 I HN 0.257 nan 8.210 nan 0.000 0.513 105 L N 5.775 126.981 121.223 -0.029 0.000 2.127 105 L HA 0.249 4.589 4.340 0.000 0.000 0.203 105 L C 0.969 177.769 176.870 -0.117 0.000 1.080 105 L CA 0.589 55.382 54.840 -0.078 0.000 0.768 105 L CB -0.082 41.867 42.059 -0.182 0.000 0.924 105 L HN 0.786 nan 8.230 nan 0.000 0.444 106 A N -0.668 122.068 122.820 -0.141 0.000 2.577 106 A HA 0.729 5.050 4.320 0.000 0.000 0.297 106 A C -1.209 176.314 177.584 -0.102 0.000 1.060 106 A CA -0.040 51.864 52.037 -0.221 0.000 0.697 106 A CB 1.215 19.788 19.000 -0.711 0.000 1.281 106 A HN 0.012 nan 8.150 nan 0.000 0.402 107 A N 2.008 124.784 122.820 -0.074 0.000 3.105 107 A HA 0.652 4.972 4.320 0.000 0.000 0.336 107 A C 0.418 177.927 177.584 -0.126 0.000 1.042 107 A CA 0.569 52.489 52.037 -0.195 0.000 0.851 107 A CB -0.708 18.162 19.000 -0.217 0.000 1.068 107 A HN 1.185 nan 8.150 nan 0.000 0.477 108 E N 0.289 120.445 120.200 -0.073 0.000 3.302 108 E HA -0.334 4.016 4.350 0.000 0.000 0.430 108 E C 0.300 177.034 176.600 0.224 0.000 1.543 108 E CA 2.389 58.837 56.400 0.080 0.000 1.197 108 E CB -0.604 29.096 29.700 0.000 0.000 1.429 108 E HN 0.778 nan 8.360 nan 0.000 0.455 109 D N 0.443 120.884 120.400 0.069 0.000 2.501 109 D HA 0.206 4.846 4.640 0.000 0.000 0.224 109 D C 0.063 176.361 176.300 -0.004 0.000 1.202 109 D CA -0.382 53.621 54.000 0.004 0.000 0.829 109 D CB -0.079 40.704 40.800 -0.029 0.000 1.023 109 D HN 0.162 nan 8.370 nan 0.000 0.499 110 L N 0.750 121.975 121.223 0.003 0.000 2.483 110 L HA 0.280 4.620 4.340 0.000 0.000 0.275 110 L C -0.364 176.512 176.870 0.009 0.000 1.220 110 L CA 0.332 55.171 54.840 -0.002 0.000 0.833 110 L CB 0.390 42.443 42.059 -0.011 0.000 1.102 110 L HN 0.081 nan 8.230 nan 0.000 0.490 111 I N 5.803 126.381 120.570 0.014 0.000 2.468 111 I HA 0.258 4.428 4.170 0.000 0.000 0.284 111 I C -1.412 174.722 176.117 0.028 0.000 1.038 111 I CA -0.622 60.693 61.300 0.025 0.000 1.083 111 I CB 1.680 39.694 38.000 0.024 0.000 1.223 111 I HN 0.371 nan 8.210 nan 0.000 0.443 112 L N 7.343 128.588 121.223 0.037 0.000 2.372 112 L HA 0.476 4.816 4.340 0.000 0.000 0.273 112 L C -0.772 176.118 176.870 0.033 0.000 0.989 112 L CA -0.087 54.774 54.840 0.036 0.000 0.841 112 L CB 1.313 43.399 42.059 0.046 0.000 1.225 112 L HN 0.468 nan 8.230 nan 0.000 0.414 113 E N 3.979 124.195 120.200 0.026 0.000 2.255 113 E HA 0.534 4.884 4.350 0.000 0.000 0.245 113 E C -0.617 175.993 176.600 0.016 0.000 0.909 113 E CA -0.391 56.021 56.400 0.021 0.000 0.747 113 E CB 1.306 31.017 29.700 0.019 0.000 1.215 113 E HN 0.697 nan 8.360 nan 0.000 0.424 114 T N -1.172 113.392 114.554 0.016 0.000 2.778 114 T HA 0.236 4.586 4.350 0.000 0.000 0.293 114 T C 0.175 174.882 174.700 0.012 0.000 1.144 114 T CA -0.654 61.455 62.100 0.014 0.000 1.010 114 T CB 1.337 70.215 68.868 0.017 0.000 1.325 114 T HN -0.014 nan 8.240 nan 0.000 0.515 115 D N 0.114 120.521 120.400 0.012 0.000 2.123 115 D HA 0.022 4.662 4.640 0.000 0.000 0.200 115 D C 1.926 178.234 176.300 0.015 0.000 0.976 115 D CA 0.960 54.967 54.000 0.011 0.000 0.831 115 D CB 0.119 40.925 40.800 0.011 0.000 0.974 115 D HN 0.414 nan 8.370 nan 0.000 0.469 116 K N -0.165 120.245 120.400 0.017 0.000 2.076 116 K HA 0.117 4.438 4.320 0.000 0.000 0.204 116 K C 0.670 177.285 176.600 0.025 0.000 1.051 116 K CA 0.429 56.729 56.287 0.021 0.000 0.949 116 K CB 0.398 32.910 32.500 0.020 0.000 0.726 116 K HN 0.214 nan 8.250 nan 0.000 0.443 117 L N 1.239 122.476 121.223 0.024 0.000 2.410 117 L HA 0.242 4.582 4.340 0.000 0.000 0.270 117 L C -0.956 175.928 176.870 0.023 0.000 0.983 117 L CA -0.462 54.395 54.840 0.029 0.000 0.822 117 L CB 2.399 44.480 42.059 0.036 0.000 1.285 117 L HN -0.012 nan 8.230 nan 0.000 0.409 118 T N 4.716 119.278 114.554 0.013 0.000 2.841 118 T HA 0.717 5.067 4.350 0.000 0.000 0.285 118 T C -0.906 173.809 174.700 0.026 0.000 0.991 118 T CA -0.338 61.768 62.100 0.011 0.000 0.966 118 T CB 0.797 69.658 68.868 -0.012 0.000 0.962 118 T HN 0.381 nan 8.240 nan 0.000 0.438 119 I N 5.689 126.288 120.570 0.048 0.000 2.582 119 I HA 0.423 4.593 4.170 0.000 0.000 0.292 119 I C -2.396 173.750 176.117 0.048 0.000 1.066 119 I CA -2.891 58.445 61.300 0.060 0.000 1.053 119 I CB 2.765 40.809 38.000 0.073 0.000 1.241 119 I HN 0.431 nan 8.210 nan 0.000 0.421 120 P HA -0.080 nan 4.420 nan 0.000 0.270 120 P C -0.377 176.992 177.300 0.114 0.000 1.221 120 P CA 0.074 63.195 63.100 0.035 0.000 0.788 120 P CB 0.273 31.929 31.700 -0.073 0.000 0.904 121 H N 3.067 122.157 119.070 0.033 0.000 3.064 121 H HA -0.080 4.476 4.556 0.000 0.000 0.329 121 H C 1.418 176.798 175.328 0.088 0.000 1.020 121 H CA 0.796 56.871 56.048 0.045 0.000 1.402 121 H CB 0.791 30.555 29.762 0.004 0.000 1.379 121 H HN 0.458 nan 8.280 nan 0.000 0.594 122 K N 3.699 123.884 120.400 -0.358 0.000 2.147 122 K HA -0.121 4.199 4.320 0.000 0.000 0.205 122 K C 0.758 177.377 176.600 0.031 0.000 1.049 122 K CA 1.364 57.586 56.287 -0.108 0.000 0.936 122 K CB 0.254 32.669 32.500 -0.143 0.000 0.722 122 K HN 0.470 nan 8.250 nan 0.000 0.446 123 E N 0.947 121.242 120.200 0.158 0.000 2.479 123 E HA 0.001 4.352 4.350 0.000 0.000 0.193 123 E C 1.722 178.412 176.600 0.150 0.000 1.049 123 E CA -0.039 56.490 56.400 0.215 0.000 0.870 123 E CB 0.020 29.886 29.700 0.277 0.000 0.944 123 E HN 0.229 nan 8.360 nan 0.000 0.492 124 L N 2.054 123.417 121.223 0.233 0.000 2.010 124 L HA -0.202 4.138 4.340 0.000 0.000 0.219 124 L C 2.021 178.895 176.870 0.007 0.000 1.077 124 L CA 1.843 56.726 54.840 0.072 0.000 0.773 124 L CB -0.560 41.581 42.059 0.137 0.000 0.892 124 L HN 0.215 nan 8.230 nan 0.000 0.436 125 I N -3.118 117.487 120.570 0.058 0.000 3.680 125 I HA 0.066 4.236 4.170 0.000 0.000 0.306 125 I C 0.615 176.729 176.117 -0.005 0.000 1.260 125 I CA 0.539 61.857 61.300 0.031 0.000 1.201 125 I CB -0.721 37.288 38.000 0.016 0.000 1.009 125 I HN 0.316 nan 8.210 nan 0.000 0.467 126 N N 1.962 120.634 118.700 -0.046 0.000 2.184 126 N HA 0.205 4.945 4.740 0.000 0.000 0.206 126 N C -0.220 175.191 175.510 -0.165 0.000 1.151 126 N CA 0.033 53.048 53.050 -0.057 0.000 0.878 126 N CB 0.713 39.197 38.487 -0.005 0.000 1.014 126 N HN 0.458 nan 8.380 nan 0.000 0.512 127 R N 0.577 120.892 120.500 -0.309 0.000 2.388 127 R HA 0.219 4.559 4.340 0.000 0.000 0.314 127 R C 0.972 176.911 176.300 -0.601 0.000 0.959 127 R CA -0.175 55.527 56.100 -0.663 0.000 0.851 127 R CB 1.328 30.900 30.300 -1.213 0.000 1.168 127 R HN 0.017 nan 8.270 nan 0.000 0.472 128 S N 2.820 118.275 115.700 -0.409 0.000 2.442 128 S HA -0.170 4.300 4.470 0.000 0.000 0.236 128 S C 1.561 175.983 174.600 -0.296 0.000 1.007 128 S CA 0.867 58.909 58.200 -0.263 0.000 0.965 128 S CB -0.321 62.809 63.200 -0.117 0.000 0.773 128 S HN 0.670 nan 8.310 nan 0.000 0.504 129 F N 0.925 120.764 119.950 -0.185 0.000 2.661 129 F HA 0.637 5.164 4.527 0.000 0.000 0.298 129 F C 1.951 177.595 175.800 -0.261 0.000 1.137 129 F CA -0.279 57.588 58.000 -0.223 0.000 1.454 129 F CB -0.683 38.214 39.000 -0.173 0.000 1.103 129 F HN 0.324 nan 8.300 nan 0.000 0.577 130 A N 0.394 122.948 122.820 -0.444 0.000 1.984 130 A HA 0.231 4.551 4.320 0.000 0.000 0.203 130 A C 1.823 179.242 177.584 -0.276 0.000 1.292 130 A CA 0.438 52.289 52.037 -0.309 0.000 0.782 130 A CB -0.915 17.852 19.000 -0.389 0.000 0.924 130 A HN 0.319 nan 8.150 nan 0.000 0.475 131 L N 0.187 121.244 121.223 -0.278 0.000 2.109 131 L HA 0.092 4.432 4.340 0.000 0.000 0.207 131 L C 2.513 179.276 176.870 -0.179 0.000 1.086 131 L CA 2.015 56.752 54.840 -0.172 0.000 0.760 131 L CB -0.700 41.292 42.059 -0.111 0.000 0.910 131 L HN 0.343 nan 8.230 nan 0.000 0.437 132 A N 0.143 122.797 122.820 -0.277 0.000 1.873 132 A HA -0.026 4.294 4.320 0.000 0.000 0.215 132 A C -0.044 177.318 177.584 -0.370 0.000 1.186 132 A CA 1.547 53.386 52.037 -0.331 0.000 0.616 132 A CB -1.933 16.779 19.000 -0.480 0.000 0.823 132 A HN 0.430 nan 8.150 nan 0.000 0.442 133 P HA -0.102 nan 4.420 nan 0.000 0.218 133 P C 1.721 178.959 177.300 -0.103 0.000 1.149 133 P CA 0.680 63.654 63.100 -0.211 0.000 0.817 133 P CB -0.091 31.517 31.700 -0.153 0.000 0.785 134 L N -0.855 120.274 121.223 -0.157 0.000 1.994 134 L HA -0.144 4.196 4.340 0.000 0.000 0.208 134 L C 2.235 179.047 176.870 -0.096 0.000 1.071 134 L CA 1.636 56.375 54.840 -0.167 0.000 0.745 134 L CB -0.854 41.044 42.059 -0.268 0.000 0.892 134 L HN -0.157 nan 8.230 nan 0.000 0.431 135 L N -0.197 121.002 121.223 -0.041 0.000 2.127 135 L HA -0.248 4.092 4.340 0.000 0.000 0.211 135 L C 2.570 179.464 176.870 0.040 0.000 1.089 135 L CA 1.623 56.486 54.840 0.039 0.000 0.757 135 L CB -0.715 41.379 42.059 0.059 0.000 0.899 135 L HN 0.458 nan 8.230 nan 0.000 0.434 136 E N 0.750 120.969 120.200 0.032 0.000 2.077 136 E HA -0.228 4.122 4.350 0.000 0.000 0.193 136 E C 2.299 178.924 176.600 0.042 0.000 0.989 136 E CA 1.193 57.632 56.400 0.063 0.000 0.800 136 E CB -0.003 29.771 29.700 0.123 0.000 0.746 136 E HN 0.488 nan 8.360 nan 0.000 0.452 137 L N -0.395 120.838 121.223 0.015 0.000 2.131 137 L HA 0.041 4.381 4.340 0.000 0.000 0.206 137 L C 1.136 178.010 176.870 0.008 0.000 1.087 137 L CA 0.375 55.216 54.840 0.003 0.000 0.767 137 L CB 0.337 42.380 42.059 -0.026 0.000 0.917 137 L HN -0.078 nan 8.230 nan 0.000 0.441 138 S N -0.736 114.971 115.700 0.010 0.000 2.259 138 S HA 0.237 4.707 4.470 0.000 0.000 0.181 138 S C 0.719 175.397 174.600 0.129 0.000 1.589 138 S CA -0.513 57.722 58.200 0.058 0.000 1.234 138 S CB 0.559 63.765 63.200 0.010 0.000 1.119 138 S HN 0.086 nan 8.310 nan 0.000 0.458 139 K N 1.191 121.656 120.400 0.109 0.000 2.288 139 K HA 0.014 4.334 4.320 0.000 0.000 0.201 139 K C 1.738 178.421 176.600 0.139 0.000 1.048 139 K CA 0.901 57.254 56.287 0.111 0.000 0.956 139 K CB 0.086 32.632 32.500 0.077 0.000 0.746 139 K HN 0.532 nan 8.250 nan 0.000 0.461 140 G N -0.023 108.873 108.800 0.159 0.000 3.284 140 G HA2 -0.079 3.881 3.960 0.000 0.000 0.236 140 G HA3 -0.079 3.881 3.960 0.000 0.000 0.236 140 G C -0.587 174.465 174.900 0.252 0.000 1.158 140 G CA -0.622 44.576 45.100 0.164 0.000 0.774 140 G HN 0.179 nan 8.290 nan 0.000 0.545 141 W N 3.984 125.342 121.300 0.097 0.000 2.210 141 W HA 0.392 5.053 4.660 0.000 0.000 0.330 141 W C 0.238 176.859 176.519 0.169 0.000 1.334 141 W CA -0.542 56.865 57.345 0.104 0.000 1.227 141 W CB 0.480 29.947 29.460 0.012 0.000 1.178 141 W HN 0.291 nan 8.180 nan 0.000 0.560 142 H N 3.784 122.386 119.070 -0.780 0.000 2.524 142 H HA 0.237 4.794 4.556 0.000 0.000 0.353 142 H C -0.575 173.844 175.328 -1.515 0.000 1.136 142 H CA -0.951 54.641 56.048 -0.759 0.000 1.193 142 H CB 0.814 30.360 29.762 -0.360 0.000 1.558 142 H HN 0.487 nan 8.280 nan 0.000 0.515 143 H N 4.745 123.126 119.070 -1.149 0.000 2.975 143 H HA 0.036 4.592 4.556 0.000 0.000 0.303 143 H C -1.621 173.455 175.328 -0.420 0.000 1.023 143 H CA -1.840 53.696 56.048 -0.853 0.000 1.473 143 H CB 1.173 30.791 29.762 -0.240 0.000 1.498 143 H HN 0.466 nan 8.280 nan 0.000 0.549 144 P HA -0.114 nan 4.420 nan 0.000 0.226 144 P C 0.235 177.594 177.300 0.099 0.000 1.146 144 P CA 1.297 64.351 63.100 -0.077 0.000 0.773 144 P CB 0.303 31.944 31.700 -0.099 0.000 0.772 145 K N -2.008 118.578 120.400 0.309 0.000 2.414 145 K HA 0.159 4.479 4.320 0.000 0.000 0.204 145 K C -0.332 176.042 176.600 -0.376 0.000 1.026 145 K CA 0.028 56.298 56.287 -0.027 0.000 1.108 145 K CB 0.456 32.930 32.500 -0.043 0.000 0.855 145 K HN 0.101 nan 8.250 nan 0.000 0.517 146 Y N -0.562 119.609 120.300 -0.216 0.000 2.779 146 Y HA 0.008 4.558 4.550 0.000 0.000 0.271 146 Y C 1.056 176.890 175.900 -0.111 0.000 0.940 146 Y CA -1.008 56.878 58.100 -0.357 0.000 1.112 146 Y CB 0.101 38.138 38.460 -0.704 0.000 1.200 146 Y HN -0.151 nan 8.280 nan 0.000 0.643 147 V N -2.560 117.391 119.914 0.063 0.000 2.660 147 V HA -0.219 3.901 4.120 0.000 0.000 0.257 147 V C 1.710 177.848 176.094 0.074 0.000 1.088 147 V CA 2.091 64.449 62.300 0.097 0.000 1.106 147 V CB 0.146 31.998 31.823 0.048 0.000 0.686 147 V HN 0.358 nan 8.190 nan 0.000 0.481 148 E N -0.820 119.442 120.200 0.104 0.000 2.021 148 E HA -0.076 4.275 4.350 0.000 0.000 0.189 148 E C 0.686 177.447 176.600 0.269 0.000 0.980 148 E CA 0.415 56.906 56.400 0.151 0.000 0.803 148 E CB -0.411 29.389 29.700 0.167 0.000 0.766 148 E HN 0.749 nan 8.360 nan 0.000 0.449 149 W N 3.271 124.611 121.300 0.066 0.000 2.550 149 W HA -0.107 4.553 4.660 0.000 0.000 0.339 149 W C 0.585 177.119 176.519 0.024 0.000 1.174 149 W CA -0.017 57.360 57.345 0.053 0.000 1.243 149 W CB -0.257 29.244 29.460 0.069 0.000 1.172 149 W HN -0.053 nan 8.180 nan 0.000 0.566 150 D N 4.106 124.583 120.400 0.130 0.000 2.352 150 D HA 0.066 4.707 4.640 0.000 0.000 0.245 150 D C 1.009 177.338 176.300 0.047 0.000 1.224 150 D CA 0.053 54.093 54.000 0.067 0.000 0.879 150 D CB 0.609 41.415 40.800 0.010 0.000 1.057 150 D HN 0.385 nan 8.370 nan 0.000 0.491 151 L N 3.462 124.749 121.223 0.107 0.000 2.275 151 L HA -0.074 4.266 4.340 0.000 0.000 0.215 151 L C 2.088 178.989 176.870 0.051 0.000 1.119 151 L CA 0.346 55.252 54.840 0.110 0.000 0.790 151 L CB -0.233 41.942 42.059 0.193 0.000 0.919 151 L HN 0.446 nan 8.230 nan 0.000 0.443 152 N N 0.406 119.131 118.700 0.041 0.000 2.166 152 N HA -0.135 4.605 4.740 0.000 0.000 0.186 152 N C 1.917 177.416 175.510 -0.018 0.000 1.019 152 N CA 1.355 54.416 53.050 0.018 0.000 0.856 152 N CB 0.041 38.543 38.487 0.025 0.000 0.993 152 N HN 0.373 nan 8.380 nan 0.000 0.426 153 I N 0.797 121.340 120.570 -0.044 0.000 2.286 153 I HA -0.182 3.988 4.170 0.000 0.000 0.245 153 I C 2.554 178.597 176.117 -0.124 0.000 1.104 153 I CA 0.556 61.805 61.300 -0.084 0.000 1.397 153 I CB -0.054 37.880 38.000 -0.109 0.000 1.072 153 I HN -0.022 nan 8.210 nan 0.000 0.417 154 R N 1.508 121.917 120.500 -0.152 0.000 2.091 154 R HA -0.204 4.136 4.340 0.000 0.000 0.238 154 R C 2.079 178.319 176.300 -0.101 0.000 1.136 154 R CA 1.742 57.732 56.100 -0.184 0.000 0.959 154 R CB -1.126 29.085 30.300 -0.148 0.000 0.856 154 R HN 0.237 nan 8.270 nan 0.000 0.437 155 L N 1.262 122.451 121.223 -0.056 0.000 2.187 155 L HA -0.123 4.217 4.340 0.000 0.000 0.213 155 L C 2.187 179.029 176.870 -0.047 0.000 1.100 155 L CA 1.950 56.762 54.840 -0.046 0.000 0.765 155 L CB -0.574 41.469 42.059 -0.025 0.000 0.904 155 L HN 0.314 nan 8.230 nan 0.000 0.437 156 K N -0.165 120.204 120.400 -0.052 0.000 2.076 156 K HA -0.163 4.157 4.320 0.000 0.000 0.204 156 K C 1.712 178.281 176.600 -0.052 0.000 1.051 156 K CA 1.497 57.758 56.287 -0.044 0.000 0.949 156 K CB -0.115 32.358 32.500 -0.045 0.000 0.726 156 K HN 0.447 nan 8.250 nan 0.000 0.443 157 E N 0.846 120.999 120.200 -0.078 0.000 2.333 157 E HA -0.124 4.227 4.350 0.000 0.000 0.198 157 E C 1.793 178.360 176.600 -0.055 0.000 1.007 157 E CA 0.745 57.099 56.400 -0.076 0.000 0.845 157 E CB -0.004 29.627 29.700 -0.116 0.000 0.766 157 E HN 0.335 nan 8.360 nan 0.000 0.507 158 L N -0.388 120.803 121.223 -0.052 0.000 2.446 158 L HA 0.163 4.503 4.340 0.000 0.000 0.219 158 L C 1.090 177.948 176.870 -0.021 0.000 1.116 158 L CA 0.192 55.007 54.840 -0.042 0.000 0.844 158 L CB -0.446 41.575 42.059 -0.063 0.000 0.970 158 L HN 0.185 nan 8.230 nan 0.000 0.457 159 G N 0.819 109.609 108.800 -0.017 0.000 2.781 159 G HA2 -0.234 3.726 3.960 0.000 0.000 0.683 159 G HA3 -0.234 3.726 3.960 0.000 0.000 0.683 159 G C -0.416 174.492 174.900 0.013 0.000 1.390 159 G CA -0.828 44.272 45.100 -0.001 0.000 0.850 159 G HN 0.196 nan 8.290 nan 0.000 0.557 160 E N -1.008 119.205 120.200 0.023 0.000 2.708 160 E HA 0.252 4.602 4.350 0.000 0.000 0.260 160 E C 0.597 177.230 176.600 0.055 0.000 0.937 160 E CA 1.081 57.504 56.400 0.038 0.000 0.953 160 E CB 0.432 30.154 29.700 0.036 0.000 0.915 160 E HN 0.695 nan 8.360 nan 0.000 0.487 161 I N 3.134 123.750 120.570 0.077 0.000 2.582 161 I HA 0.249 4.419 4.170 0.000 0.000 0.292 161 I C -1.205 175.002 176.117 0.151 0.000 1.066 161 I CA -1.093 60.278 61.300 0.118 0.000 1.053 161 I CB 1.526 39.597 38.000 0.118 0.000 1.241 161 I HN 0.178 nan 8.210 nan 0.000 0.421 162 V N 6.961 126.963 119.914 0.146 0.000 2.408 162 V HA 0.188 4.308 4.120 0.000 0.000 0.267 162 V C 0.046 176.199 176.094 0.097 0.000 1.047 162 V CA -0.422 61.941 62.300 0.104 0.000 0.937 162 V CB 0.975 32.840 31.823 0.069 0.000 0.999 162 V HN 0.667 nan 8.190 nan 0.000 0.472 163 K N 6.694 127.104 120.400 0.017 0.000 2.285 163 K HA 0.480 4.800 4.320 0.000 0.000 0.286 163 K C -0.699 175.782 176.600 -0.198 0.000 1.072 163 K CA -0.143 56.007 56.287 -0.229 0.000 0.913 163 K CB 0.507 32.870 32.500 -0.230 0.000 1.067 163 K HN 0.575 nan 8.250 nan 0.000 0.479 164 L N 4.511 125.586 121.223 -0.247 0.000 2.418 164 L HA 0.247 4.587 4.340 0.000 0.000 0.265 164 L C 1.046 177.796 176.870 -0.200 0.000 1.143 164 L CA -0.410 54.319 54.840 -0.185 0.000 0.809 164 L CB 0.936 42.879 42.059 -0.195 0.000 1.124 164 L HN 0.738 nan 8.230 nan 0.000 0.456 165 K N 0.671 120.974 120.400 -0.162 0.000 2.444 165 K HA 0.049 4.369 4.320 0.000 0.000 0.193 165 K C 0.040 176.535 176.600 -0.175 0.000 1.024 165 K CA -0.050 56.150 56.287 -0.145 0.000 1.077 165 K CB 0.153 32.593 32.500 -0.099 0.000 0.833 165 K HN 0.498 nan 8.250 nan 0.000 0.517 166 Q N 1.471 121.115 119.800 -0.260 0.000 2.361 166 Q HA 0.022 4.362 4.340 0.000 0.000 0.276 166 Q C 0.239 176.105 176.000 -0.224 0.000 1.022 166 Q CA 0.510 56.121 55.803 -0.320 0.000 0.898 166 Q CB 0.944 29.306 28.738 -0.627 0.000 1.246 166 Q HN 0.252 nan 8.270 nan 0.000 0.410 167 T N -1.876 112.586 114.554 -0.154 0.000 2.864 167 T HA 0.429 4.779 4.350 0.000 0.000 0.289 167 T C -0.228 174.441 174.700 -0.051 0.000 1.082 167 T CA -0.900 61.137 62.100 -0.104 0.000 1.009 167 T CB 0.530 69.355 68.868 -0.071 0.000 1.234 167 T HN 0.263 nan 8.240 nan 0.000 0.526 168 L N 1.378 122.566 121.223 -0.058 0.000 2.672 168 L HA 0.518 4.858 4.340 0.000 0.000 0.236 168 L C 1.577 178.517 176.870 0.116 0.000 1.186 168 L CA -0.142 54.669 54.840 -0.049 0.000 0.977 168 L CB -1.911 40.051 42.059 -0.162 0.000 1.203 168 L HN 0.962 nan 8.230 nan 0.000 0.448 169 A N -0.196 122.674 122.820 0.084 0.000 2.407 169 A HA 0.042 4.362 4.320 0.000 0.000 0.257 169 A C 1.416 179.069 177.584 0.115 0.000 1.131 169 A CA 0.370 52.453 52.037 0.077 0.000 0.803 169 A CB 0.188 19.208 19.000 0.033 0.000 1.083 169 A HN 0.427 nan 8.150 nan 0.000 0.512 170 N N -0.991 117.749 118.700 0.066 0.000 2.387 170 N HA 0.013 4.753 4.740 0.000 0.000 0.176 170 N C 0.026 175.553 175.510 0.028 0.000 1.022 170 N CA 0.928 54.006 53.050 0.046 0.000 0.883 170 N CB -0.255 38.256 38.487 0.040 0.000 1.019 170 N HN 0.580 nan 8.380 nan 0.000 0.435 171 T N 3.486 118.056 114.554 0.027 0.000 2.749 171 T HA 0.411 4.761 4.350 0.000 0.000 0.295 171 T C 0.534 175.240 174.700 0.010 0.000 0.936 171 T CA -0.412 61.700 62.100 0.020 0.000 1.060 171 T CB 0.556 69.431 68.868 0.012 0.000 0.904 171 T HN 0.106 nan 8.240 nan 0.000 0.500 172 I N 0.406 120.978 120.570 0.003 0.000 2.562 172 I HA 0.795 4.965 4.170 0.000 0.000 0.301 172 I C -0.497 175.604 176.117 -0.026 0.000 1.003 172 I CA -1.502 59.786 61.300 -0.019 0.000 1.127 172 I CB 1.650 39.623 38.000 -0.044 0.000 1.304 172 I HN 0.218 nan 8.210 nan 0.000 0.446 173 R N 4.644 125.122 120.500 -0.037 0.000 2.297 173 R HA 0.477 4.817 4.340 0.000 0.000 0.308 173 R C -0.486 175.781 176.300 -0.054 0.000 1.029 173 R CA -0.433 55.643 56.100 -0.041 0.000 0.929 173 R CB 1.249 31.525 30.300 -0.040 0.000 1.046 173 R HN 0.727 nan 8.270 nan 0.000 0.461 174 M N 2.667 122.225 119.600 -0.070 0.000 2.152 174 M HA 0.349 4.829 4.480 0.000 0.000 0.354 174 M C -0.125 176.112 176.300 -0.105 0.000 1.173 174 M CA -0.369 54.879 55.300 -0.086 0.000 1.110 174 M CB 0.905 33.443 32.600 -0.103 0.000 1.366 174 M HN 0.764 nan 8.290 nan 0.000 0.415 175 G N 5.596 114.350 108.800 -0.077 0.000 2.343 175 G HA2 0.338 4.298 3.960 0.000 0.000 0.254 175 G HA3 0.338 4.298 3.960 0.000 0.000 0.254 175 G C -0.247 174.582 174.900 -0.119 0.000 1.277 175 G CA -0.514 44.537 45.100 -0.082 0.000 0.909 175 G HN 0.784 nan 8.290 nan 0.000 0.502 176 I N 1.710 122.177 120.570 -0.172 0.000 2.441 176 I HA 0.149 4.319 4.170 0.000 0.000 0.287 176 I C -0.147 175.888 176.117 -0.136 0.000 1.049 176 I CA -0.291 60.888 61.300 -0.202 0.000 1.381 176 I CB 1.621 39.405 38.000 -0.360 0.000 1.409 176 I HN 0.037 nan 8.210 nan 0.000 0.523 177 V N 6.069 125.888 119.914 -0.159 0.000 2.357 177 V HA 0.270 4.390 4.120 0.000 0.000 0.281 177 V C -0.111 175.864 176.094 -0.198 0.000 1.015 177 V CA -0.721 61.470 62.300 -0.181 0.000 0.827 177 V CB 1.140 32.787 31.823 -0.293 0.000 1.018 177 V HN 0.639 nan 8.190 nan 0.000 0.432 178 N N 3.898 122.528 118.700 -0.117 0.000 2.434 178 N HA 0.444 5.184 4.740 0.000 0.000 0.272 178 N C 0.383 175.843 175.510 -0.084 0.000 1.040 178 N CA -0.334 52.664 53.050 -0.086 0.000 0.956 178 N CB 1.895 40.370 38.487 -0.020 0.000 1.108 178 N HN 0.598 nan 8.380 nan 0.000 0.481 179 L N 1.150 122.318 121.223 -0.090 0.000 2.693 179 L HA 0.142 4.482 4.340 0.000 0.000 0.235 179 L C 1.261 178.122 176.870 -0.014 0.000 1.127 179 L CA -0.116 54.686 54.840 -0.063 0.000 0.914 179 L CB -0.222 41.778 42.059 -0.098 0.000 1.193 179 L HN 0.462 nan 8.230 nan 0.000 0.502 180 S N 0.078 115.770 115.700 -0.012 0.000 2.633 180 S HA -0.008 4.462 4.470 0.000 0.000 0.257 180 S C 1.450 176.064 174.600 0.024 0.000 1.265 180 S CA -0.036 58.162 58.200 -0.003 0.000 0.980 180 S CB 0.350 63.546 63.200 -0.006 0.000 1.017 180 S HN 0.419 nan 8.310 nan 0.000 0.577 181 N N 0.821 119.521 118.700 0.001 0.000 2.104 181 N HA -0.308 4.432 4.740 0.000 0.000 0.190 181 N C 1.513 177.070 175.510 0.077 0.000 1.024 181 N CA 1.810 54.865 53.050 0.008 0.000 0.853 181 N CB -0.868 37.587 38.487 -0.054 0.000 1.008 181 N HN 0.809 nan 8.380 nan 0.000 0.424 182 Q N 0.538 120.366 119.800 0.046 0.000 2.242 182 Q HA -0.137 4.203 4.340 0.000 0.000 0.211 182 Q C 1.321 177.358 176.000 0.061 0.000 0.992 182 Q CA 2.028 57.858 55.803 0.046 0.000 0.889 182 Q CB -0.277 28.478 28.738 0.028 0.000 0.913 182 Q HN 0.684 nan 8.270 nan 0.000 0.422 183 S N -0.987 114.759 115.700 0.076 0.000 2.588 183 S HA 0.201 4.671 4.470 0.000 0.000 0.245 183 S C -0.319 174.336 174.600 0.092 0.000 1.021 183 S CA -0.842 57.395 58.200 0.061 0.000 1.006 183 S CB -0.129 63.091 63.200 0.034 0.000 0.830 183 S HN 0.261 nan 8.310 nan 0.000 0.468 184 F N 3.428 123.366 119.950 -0.021 0.000 2.420 184 F HA 0.602 5.129 4.527 0.000 0.000 0.352 184 F C 0.943 176.731 175.800 -0.021 0.000 1.108 184 F CA 0.086 58.073 58.000 -0.022 0.000 1.162 184 F CB 1.565 40.551 39.000 -0.022 0.000 1.118 184 F HN 0.258 nan 8.300 nan 0.000 0.510 185 S N 1.345 116.579 115.700 -0.778 0.000 2.661 185 S HA 0.162 4.632 4.470 0.000 0.000 0.275 185 S C -0.560 173.631 174.600 -0.683 0.000 1.075 185 S CA -0.498 57.359 58.200 -0.570 0.000 1.251 185 S CB -0.585 62.459 63.200 -0.261 0.000 1.167 185 S HN 0.549 nan 8.310 nan 0.000 0.648 186 D N 2.741 122.577 120.400 -0.939 0.000 2.629 186 D HA 0.444 5.085 4.640 0.000 0.000 0.228 186 D C 0.734 176.828 176.300 -0.343 0.000 1.127 186 D CA 1.425 55.106 54.000 -0.530 0.000 0.855 186 D CB 0.272 40.830 40.800 -0.404 0.000 1.180 186 D HN 0.512 nan 8.370 nan 0.000 0.484 187 G N 0.959 109.642 108.800 -0.195 0.000 2.753 187 G HA2 0.099 4.059 3.960 0.000 0.000 0.285 187 G HA3 0.099 4.059 3.960 0.000 0.000 0.285 187 G C 0.907 175.696 174.900 -0.185 0.000 1.344 187 G CA -0.636 44.373 45.100 -0.152 0.000 1.050 187 G HN 0.385 nan 8.290 nan 0.000 0.532 188 N N -0.730 117.797 118.700 -0.288 0.000 2.137 188 N HA -0.108 4.632 4.740 0.000 0.000 0.190 188 N C 0.628 175.594 175.510 -0.906 0.000 1.017 188 N CA 1.476 54.114 53.050 -0.687 0.000 0.859 188 N CB -0.069 37.830 38.487 -0.980 0.000 1.002 188 N HN 0.423 nan 8.380 nan 0.000 0.428 189 F N -0.068 119.876 119.950 -0.010 0.000 2.837 189 F HA 0.210 4.737 4.527 0.000 0.000 0.328 189 F C -0.648 175.143 175.800 -0.014 0.000 1.173 189 F CA -0.845 57.150 58.000 -0.007 0.000 1.160 189 F CB 0.626 39.623 39.000 -0.005 0.000 1.115 189 F HN -0.172 nan 8.300 nan 0.000 0.512 190 D N -0.681 119.757 120.400 0.063 0.000 2.688 190 D HA 0.098 4.738 4.640 0.000 0.000 0.210 190 D C -1.373 174.906 176.300 -0.035 0.000 1.333 190 D CA -0.747 53.268 54.000 0.025 0.000 0.920 190 D CB 0.797 41.617 40.800 0.032 0.000 1.554 190 D HN 0.023 nan 8.370 nan 0.000 0.579 191 D N 1.476 121.855 120.400 -0.035 0.000 2.741 191 D HA 0.161 4.801 4.640 0.000 0.000 0.233 191 D C 0.125 176.379 176.300 -0.076 0.000 1.160 191 D CA -0.525 53.441 54.000 -0.057 0.000 1.003 191 D CB 0.183 40.970 40.800 -0.021 0.000 1.064 191 D HN 0.123 nan 8.370 nan 0.000 0.503 192 N N 0.762 119.419 118.700 -0.073 0.000 2.405 192 N HA -0.103 4.638 4.740 0.000 0.000 0.175 192 N C 1.568 177.043 175.510 -0.057 0.000 1.051 192 N CA 0.249 53.258 53.050 -0.069 0.000 0.899 192 N CB 0.111 38.575 38.487 -0.039 0.000 1.000 192 N HN 0.314 nan 8.380 nan 0.000 0.451 193 Q N 1.616 121.376 119.800 -0.067 0.000 2.105 193 Q HA -0.228 4.112 4.340 0.000 0.000 0.217 193 Q C 1.415 177.405 176.000 -0.016 0.000 1.029 193 Q CA 2.053 57.823 55.803 -0.055 0.000 0.899 193 Q CB -0.023 28.660 28.738 -0.091 0.000 1.000 193 Q HN 0.111 nan 8.270 nan 0.000 0.414 194 R N 0.196 120.693 120.500 -0.005 0.000 2.148 194 R HA 0.030 4.370 4.340 0.000 0.000 0.223 194 R C 2.179 178.543 176.300 0.107 0.000 1.088 194 R CA 1.451 57.580 56.100 0.050 0.000 0.985 194 R CB -0.387 29.958 30.300 0.075 0.000 0.880 194 R HN 0.467 nan 8.270 nan 0.000 0.451 195 K N 0.687 121.099 120.400 0.019 0.000 2.031 195 K HA 0.054 4.374 4.320 0.000 0.000 0.205 195 K C 2.216 178.876 176.600 0.101 0.000 1.049 195 K CA 0.902 57.209 56.287 0.033 0.000 0.939 195 K CB -0.173 32.240 32.500 -0.146 0.000 0.717 195 K HN 0.063 nan 8.250 nan 0.000 0.438 196 L N 1.285 122.540 121.223 0.053 0.000 2.093 196 L HA -0.179 4.161 4.340 0.000 0.000 0.208 196 L C 2.403 179.311 176.870 0.064 0.000 1.085 196 L CA 1.185 56.058 54.840 0.054 0.000 0.755 196 L CB -0.770 41.305 42.059 0.025 0.000 0.904 196 L HN 0.392 nan 8.230 nan 0.000 0.435 197 N N 0.564 119.300 118.700 0.061 0.000 2.061 197 N HA -0.255 4.485 4.740 0.000 0.000 0.193 197 N C 2.005 177.571 175.510 0.093 0.000 1.030 197 N CA 1.142 54.229 53.050 0.061 0.000 0.856 197 N CB 0.060 38.573 38.487 0.044 0.000 1.023 197 N HN 0.142 nan 8.380 nan 0.000 0.424 198 L N 1.604 122.919 121.223 0.154 0.000 2.017 198 L HA -0.163 4.177 4.340 0.000 0.000 0.208 198 L C 1.937 178.904 176.870 0.162 0.000 1.073 198 L CA 2.065 57.028 54.840 0.204 0.000 0.745 198 L CB -1.108 41.166 42.059 0.358 0.000 0.894 198 L HN 0.209 nan 8.230 nan 0.000 0.432 199 D N -0.798 119.687 120.400 0.142 0.000 2.133 199 D HA -0.318 4.322 4.640 0.000 0.000 0.195 199 D C 2.113 178.462 176.300 0.083 0.000 0.997 199 D CA 1.765 55.829 54.000 0.107 0.000 0.840 199 D CB -0.170 40.683 40.800 0.087 0.000 0.947 199 D HN 0.659 nan 8.370 nan 0.000 0.452 200 E N -0.497 119.746 120.200 0.070 0.000 2.158 200 E HA -0.088 4.262 4.350 0.000 0.000 0.191 200 E C 2.272 178.899 176.600 0.046 0.000 0.982 200 E CA 0.184 56.613 56.400 0.048 0.000 0.823 200 E CB -0.074 29.647 29.700 0.036 0.000 0.766 200 E HN 0.395 nan 8.360 nan 0.000 0.468 201 L N 0.758 122.017 121.223 0.060 0.000 2.083 201 L HA -0.159 4.181 4.340 0.000 0.000 0.209 201 L C 2.516 179.425 176.870 0.065 0.000 1.083 201 L CA 0.912 55.784 54.840 0.053 0.000 0.752 201 L CB -0.259 41.838 42.059 0.062 0.000 0.899 201 L HN 0.260 nan 8.230 nan 0.000 0.433 202 I N -0.758 119.872 120.570 0.101 0.000 2.233 202 I HA -0.240 3.931 4.170 0.000 0.000 0.243 202 I C 2.631 178.788 176.117 0.068 0.000 1.093 202 I CA 0.855 62.235 61.300 0.133 0.000 1.380 202 I CB -0.268 37.840 38.000 0.181 0.000 1.067 202 I HN 0.339 nan 8.210 nan 0.000 0.413 203 Q N 0.491 120.322 119.800 0.050 0.000 2.170 203 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 203 Q C 2.267 178.263 176.000 -0.007 0.000 0.976 203 Q CA 1.926 57.741 55.803 0.020 0.000 0.858 203 Q CB -0.751 28.000 28.738 0.021 0.000 0.907 203 Q HN 0.593 nan 8.270 nan 0.000 0.433 204 S N -1.041 114.658 115.700 -0.002 0.000 2.562 204 S HA 0.253 4.723 4.470 0.000 0.000 0.221 204 S C 1.308 175.885 174.600 -0.038 0.000 0.975 204 S CA 0.592 58.782 58.200 -0.016 0.000 0.918 204 S CB 0.321 63.518 63.200 -0.005 0.000 0.772 204 S HN 0.501 nan 8.310 nan 0.000 0.531 205 G N 0.306 109.073 108.800 -0.054 0.000 2.148 205 G HA2 0.095 4.055 3.960 0.000 0.000 0.157 205 G HA3 0.095 4.055 3.960 0.000 0.000 0.157 205 G C 0.089 174.921 174.900 -0.114 0.000 1.012 205 G CA -0.344 44.691 45.100 -0.108 0.000 0.677 205 G HN 1.088 nan 8.290 nan 0.000 0.506 206 A N -0.066 122.724 122.820 -0.051 0.000 2.450 206 A HA 0.669 4.989 4.320 0.000 0.000 0.255 206 A C 1.078 178.666 177.584 0.006 0.000 1.096 206 A CA 1.010 53.035 52.037 -0.019 0.000 0.778 206 A CB 0.355 19.369 19.000 0.022 0.000 1.031 206 A HN 0.357 nan 8.150 nan 0.000 0.494 207 E N 1.550 121.741 120.200 -0.015 0.000 2.190 207 E HA 0.177 4.527 4.350 0.000 0.000 0.191 207 E C -0.078 176.594 176.600 0.119 0.000 0.978 207 E CA 0.846 57.276 56.400 0.050 0.000 0.839 207 E CB 0.130 29.808 29.700 -0.037 0.000 0.787 207 E HN 0.739 nan 8.360 nan 0.000 0.473 208 I N 1.359 121.935 120.570 0.011 0.000 2.689 208 I HA 0.356 4.526 4.170 0.000 0.000 0.299 208 I C -0.520 175.584 176.117 -0.022 0.000 1.059 208 I CA -1.272 59.999 61.300 -0.048 0.000 1.055 208 I CB 2.219 40.149 38.000 -0.117 0.000 1.243 208 I HN -0.083 nan 8.210 nan 0.000 0.425 209 I N 0.250 120.799 120.570 -0.035 0.000 2.530 209 I HA 0.640 4.810 4.170 0.000 0.000 0.297 209 I C -1.343 174.713 176.117 -0.101 0.000 1.011 209 I CA -0.439 60.827 61.300 -0.055 0.000 1.107 209 I CB 2.070 40.057 38.000 -0.022 0.000 1.285 209 I HN 0.458 nan 8.210 nan 0.000 0.436 210 D N 6.320 126.645 120.400 -0.126 0.000 2.453 210 D HA 0.507 5.147 4.640 0.000 0.000 0.238 210 D C -0.893 175.297 176.300 -0.182 0.000 1.088 210 D CA -0.324 53.592 54.000 -0.140 0.000 0.854 210 D CB 1.127 41.848 40.800 -0.133 0.000 1.076 210 D HN 0.540 nan 8.370 nan 0.000 0.533 211 I N 3.052 123.496 120.570 -0.210 0.000 2.312 211 I HA 0.562 4.732 4.170 0.000 0.000 0.290 211 I C 0.858 176.858 176.117 -0.195 0.000 1.008 211 I CA -0.675 60.455 61.300 -0.284 0.000 1.226 211 I CB 1.886 39.633 38.000 -0.423 0.000 1.371 211 I HN 0.378 nan 8.210 nan 0.000 0.468 212 G N 3.401 112.099 108.800 -0.170 0.000 2.590 212 G HA2 0.590 4.550 3.960 0.000 0.000 0.310 212 G HA3 0.590 4.550 3.960 0.000 0.000 0.310 212 G C 0.192 175.034 174.900 -0.097 0.000 1.347 212 G CA -0.364 44.672 45.100 -0.107 0.000 0.963 212 G HN 0.717 nan 8.290 nan 0.000 0.494 213 A N 1.435 124.213 122.820 -0.069 0.000 2.063 213 A HA 0.318 4.638 4.320 0.000 0.000 0.211 213 A C 0.989 178.554 177.584 -0.031 0.000 1.177 213 A CA 0.415 52.419 52.037 -0.054 0.000 0.759 213 A CB -0.012 18.963 19.000 -0.042 0.000 0.857 213 A HN 0.568 nan 8.150 nan 0.000 0.468 214 E N 1.140 121.327 120.200 -0.022 0.000 2.313 214 E HA 0.317 4.667 4.350 0.000 0.000 0.276 214 E C -0.141 176.455 176.600 -0.007 0.000 1.031 214 E CA -0.224 56.169 56.400 -0.012 0.000 0.857 214 E CB 0.690 30.386 29.700 -0.007 0.000 1.040 214 E HN 0.256 nan 8.360 nan 0.000 0.408 215 S N 2.426 118.123 115.700 -0.005 0.000 2.560 215 S HA -0.032 4.438 4.470 0.000 0.000 0.276 215 S C 0.930 175.540 174.600 0.018 0.000 1.350 215 S CA 0.321 58.523 58.200 0.004 0.000 1.024 215 S CB 0.813 64.012 63.200 -0.002 0.000 0.864 215 S HN 0.636 nan 8.310 nan 0.000 0.536 216 T N 3.663 118.236 114.554 0.032 0.000 2.901 216 T HA 0.089 4.439 4.350 0.000 0.000 0.252 216 T C 0.084 174.816 174.700 0.054 0.000 1.035 216 T CA 0.457 62.592 62.100 0.059 0.000 1.142 216 T CB -0.075 68.835 68.868 0.070 0.000 0.869 216 T HN 0.594 nan 8.240 nan 0.000 0.442 217 K N 2.528 122.949 120.400 0.034 0.000 2.491 217 K HA 0.034 4.354 4.320 0.000 0.000 0.279 217 K C -1.865 174.745 176.600 0.018 0.000 1.026 217 K CA -0.641 55.661 56.287 0.025 0.000 1.070 217 K CB 0.145 32.653 32.500 0.012 0.000 0.887 217 K HN 0.102 nan 8.250 nan 0.000 0.481 218 P HA -0.201 nan 4.420 nan 0.000 0.216 218 P C -0.031 177.263 177.300 -0.010 0.000 1.167 218 P CA 1.593 64.695 63.100 0.004 0.000 0.914 218 P CB 0.234 31.940 31.700 0.011 0.000 0.793 223 I N -2.173 118.393 120.570 -0.007 0.000 3.006 223 I HA 0.697 4.867 4.170 0.000 0.000 0.306 223 I C 0.061 176.183 176.117 0.008 0.000 1.250 223 I CA -0.839 60.459 61.300 -0.002 0.000 0.996 223 I CB 2.017 40.015 38.000 -0.002 0.000 1.261 223 I HN 0.510 nan 8.210 nan 0.000 0.442 224 S N 2.833 118.541 115.700 0.015 0.000 2.681 224 S HA 0.520 4.990 4.470 0.000 0.000 0.270 224 S C 0.955 175.579 174.600 0.040 0.000 1.209 224 S CA -0.684 57.529 58.200 0.022 0.000 0.988 224 S CB 1.277 64.490 63.200 0.020 0.000 1.006 224 S HN 0.704 nan 8.310 nan 0.000 0.558 225 I N 0.659 121.253 120.570 0.040 0.000 2.099 225 I HA -0.140 4.030 4.170 0.000 0.000 0.239 225 I C 2.898 179.081 176.117 0.110 0.000 1.066 225 I CA 1.522 62.858 61.300 0.058 0.000 1.324 225 I CB -0.419 37.598 38.000 0.027 0.000 1.037 225 I HN 0.721 nan 8.210 nan 0.000 0.401 226 E N 0.383 120.639 120.200 0.094 0.000 2.204 226 E HA -0.245 4.105 4.350 0.000 0.000 0.195 226 E C 1.926 178.650 176.600 0.206 0.000 0.990 226 E CA 1.023 57.525 56.400 0.169 0.000 0.821 226 E CB 0.040 29.801 29.700 0.103 0.000 0.750 226 E HN 0.344 nan 8.360 nan 0.000 0.477 227 E N 1.298 121.568 120.200 0.117 0.000 2.015 227 E HA -0.195 4.155 4.350 0.000 0.000 0.191 227 E C 1.898 178.544 176.600 0.077 0.000 0.991 227 E CA 1.676 58.124 56.400 0.081 0.000 0.802 227 E CB -0.213 29.512 29.700 0.042 0.000 0.759 227 E HN 0.277 nan 8.360 nan 0.000 0.447 228 E N -1.020 119.227 120.200 0.079 0.000 2.110 228 E HA -0.211 4.140 4.350 0.000 0.000 0.193 228 E C 2.036 178.690 176.600 0.090 0.000 0.988 228 E CA 1.145 57.582 56.400 0.062 0.000 0.804 228 E CB -0.401 29.334 29.700 0.059 0.000 0.745 228 E HN 0.366 nan 8.360 nan 0.000 0.458 229 F N 1.963 121.927 119.950 0.023 0.000 2.134 229 F HA -0.186 4.341 4.527 0.000 0.000 0.299 229 F C 1.858 177.690 175.800 0.053 0.000 1.097 229 F CA 1.657 59.681 58.000 0.040 0.000 1.264 229 F CB -0.282 38.743 39.000 0.042 0.000 1.001 229 F HN 0.025 nan 8.300 nan 0.000 0.479 230 N N 0.898 119.577 118.700 -0.035 0.000 2.166 230 N HA -0.153 4.587 4.740 0.000 0.000 0.186 230 N C 1.741 177.162 175.510 -0.149 0.000 1.019 230 N CA 1.377 54.349 53.050 -0.131 0.000 0.856 230 N CB -0.307 38.212 38.487 0.053 0.000 0.993 230 N HN 0.441 nan 8.380 nan 0.000 0.426 231 K N 0.697 121.046 120.400 -0.085 0.000 1.984 231 K HA 0.013 4.333 4.320 0.000 0.000 0.209 231 K C 2.204 178.761 176.600 -0.072 0.000 1.046 231 K CA 0.757 57.012 56.287 -0.054 0.000 0.934 231 K CB -0.285 32.194 32.500 -0.034 0.000 0.717 231 K HN 0.063 nan 8.250 nan 0.000 0.438 232 L N 1.257 122.410 121.223 -0.115 0.000 2.012 232 L HA -0.253 4.087 4.340 0.000 0.000 0.210 232 L C 2.344 179.129 176.870 -0.142 0.000 1.073 232 L CA 1.434 56.205 54.840 -0.115 0.000 0.748 232 L CB -0.684 41.313 42.059 -0.103 0.000 0.891 232 L HN 0.253 nan 8.230 nan 0.000 0.431 233 N N 0.120 118.622 118.700 -0.330 0.000 2.166 233 N HA -0.243 4.497 4.740 0.000 0.000 0.186 233 N C 1.817 177.255 175.510 -0.120 0.000 1.019 233 N CA 1.602 54.463 53.050 -0.315 0.000 0.856 233 N CB -0.001 38.039 38.487 -0.745 0.000 0.993 233 N HN 0.554 nan 8.380 nan 0.000 0.426 234 E N -1.034 119.121 120.200 -0.075 0.000 2.072 234 E HA -0.224 4.126 4.350 0.000 0.000 0.191 234 E C 1.892 178.544 176.600 0.088 0.000 0.985 234 E CA 0.890 57.301 56.400 0.018 0.000 0.801 234 E CB -0.754 28.959 29.700 0.022 0.000 0.750 234 E HN 0.446 nan 8.360 nan 0.000 0.452 235 F N 1.927 121.860 119.950 -0.029 0.000 2.102 235 F HA -0.066 4.461 4.527 0.000 0.000 0.298 235 F C 2.079 177.919 175.800 0.066 0.000 1.105 235 F CA 1.303 59.329 58.000 0.043 0.000 1.239 235 F CB -0.147 38.843 39.000 -0.017 0.000 0.991 235 F HN -0.062 nan 8.300 nan 0.000 0.474 236 L N 0.126 121.411 121.223 0.104 0.000 2.079 236 L HA -0.219 4.122 4.340 0.000 0.000 0.210 236 L C 2.547 179.344 176.870 -0.123 0.000 1.081 236 L CA 1.341 56.094 54.840 -0.146 0.000 0.752 236 L CB -0.660 41.034 42.059 -0.608 0.000 0.896 236 L HN 0.153 nan 8.230 nan 0.000 0.433 237 E N -0.765 119.403 120.200 -0.054 0.000 2.072 237 E HA -0.244 4.106 4.350 0.000 0.000 0.191 237 E C 1.962 178.566 176.600 0.006 0.000 0.985 237 E CA 1.216 57.644 56.400 0.047 0.000 0.801 237 E CB -0.317 29.440 29.700 0.094 0.000 0.750 237 E HN 0.491 nan 8.360 nan 0.000 0.452 238 Y N 0.812 121.035 120.300 -0.127 0.000 2.128 238 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 238 Y C 2.194 177.967 175.900 -0.213 0.000 1.154 238 Y CA 1.745 59.739 58.100 -0.176 0.000 1.149 238 Y CB -0.755 37.561 38.460 -0.239 0.000 0.976 238 Y HN 0.025 nan 8.280 nan 0.000 0.505 239 F N 1.188 120.785 119.950 -0.587 0.000 2.091 239 F HA -0.260 4.267 4.527 0.000 0.000 0.299 239 F C 2.255 177.825 175.800 -0.384 0.000 1.103 239 F CA 2.398 60.056 58.000 -0.570 0.000 1.228 239 F CB -0.346 38.384 39.000 -0.449 0.000 0.984 239 F HN -0.027 nan 8.300 nan 0.000 0.477 240 K N 0.051 120.355 120.400 -0.160 0.000 2.103 240 K HA -0.200 4.121 4.320 0.000 0.000 0.207 240 K C 2.300 178.747 176.600 -0.255 0.000 1.048 240 K CA 1.697 57.876 56.287 -0.180 0.000 0.930 240 K CB -0.521 31.972 32.500 -0.011 0.000 0.716 240 K HN 0.427 nan 8.250 nan 0.000 0.444 241 S N 0.792 116.332 115.700 -0.266 0.000 2.442 241 S HA -0.148 4.322 4.470 0.000 0.000 0.236 241 S C 1.741 176.132 174.600 -0.349 0.000 1.007 241 S CA 0.952 58.998 58.200 -0.256 0.000 0.965 241 S CB -0.036 63.041 63.200 -0.205 0.000 0.773 241 S HN 0.206 nan 8.310 nan 0.000 0.504 242 Q N -0.045 119.437 119.800 -0.530 0.000 2.384 242 Q HA 0.319 4.659 4.340 0.000 0.000 0.207 242 Q C 1.771 177.499 176.000 -0.454 0.000 0.904 242 Q CA -0.064 55.439 55.803 -0.500 0.000 0.933 242 Q CB -0.430 27.937 28.738 -0.619 0.000 1.077 242 Q HN 0.408 nan 8.270 nan 0.000 0.522 243 L N 1.206 122.120 121.223 -0.514 0.000 2.058 243 L HA -0.271 4.069 4.340 0.000 0.000 0.226 243 L C 2.148 178.825 176.870 -0.323 0.000 1.089 243 L CA 2.442 56.989 54.840 -0.488 0.000 0.799 243 L CB -1.134 40.703 42.059 -0.371 0.000 0.900 243 L HN 0.213 nan 8.230 nan 0.000 0.442 244 A N -1.778 120.901 122.820 -0.235 0.000 2.168 244 A HA -0.095 4.225 4.320 0.000 0.000 0.215 244 A C 1.897 179.401 177.584 -0.133 0.000 1.152 244 A CA 1.297 53.240 52.037 -0.157 0.000 0.716 244 A CB -0.440 18.495 19.000 -0.108 0.000 0.794 244 A HN 0.546 nan 8.150 nan 0.000 0.465 245 N N -0.416 118.184 118.700 -0.166 0.000 2.356 245 N HA 0.159 4.899 4.740 0.000 0.000 0.178 245 N C 0.100 175.544 175.510 -0.110 0.000 1.075 245 N CA 0.067 53.044 53.050 -0.122 0.000 0.889 245 N CB 0.012 38.422 38.487 -0.128 0.000 0.999 245 N HN 0.393 nan 8.380 nan 0.000 0.464 246 L N 2.651 123.779 121.223 -0.159 0.000 2.462 246 L HA 0.104 4.444 4.340 0.000 0.000 0.272 246 L C 2.039 178.881 176.870 -0.047 0.000 1.166 246 L CA -0.104 54.667 54.840 -0.116 0.000 0.880 246 L CB 0.583 42.521 42.059 -0.202 0.000 1.142 246 L HN 0.123 nan 8.230 nan 0.000 0.473 247 I N 1.511 122.092 120.570 0.017 0.000 2.493 247 I HA -0.137 4.033 4.170 0.000 0.000 0.254 247 I C 0.239 176.430 176.117 0.123 0.000 1.160 247 I CA 1.216 62.551 61.300 0.059 0.000 1.445 247 I CB -0.110 37.932 38.000 0.069 0.000 1.086 247 I HN 0.487 nan 8.210 nan 0.000 0.433 248 Y N 2.262 122.547 120.300 -0.024 0.000 2.361 248 Y HA 0.436 4.986 4.550 0.000 0.000 0.328 248 Y C -0.628 175.264 175.900 -0.012 0.000 1.044 248 Y CA -1.708 56.381 58.100 -0.018 0.000 1.085 248 Y CB 1.060 39.515 38.460 -0.008 0.000 1.194 248 Y HN -0.040 nan 8.280 nan 0.000 0.438 249 K N 8.966 128.949 120.400 -0.695 0.000 2.284 249 K HA 0.394 4.714 4.320 0.000 0.000 0.287 249 K C -2.758 173.280 176.600 -0.936 0.000 1.081 249 K CA -1.815 54.122 56.287 -0.584 0.000 0.910 249 K CB 0.663 32.956 32.500 -0.345 0.000 1.088 249 K HN 0.408 nan 8.250 nan 0.000 0.478 250 P HA 0.121 nan 4.420 nan 0.000 0.279 250 P C -0.346 176.916 177.300 -0.064 0.000 1.252 250 P CA -0.489 62.436 63.100 -0.291 0.000 0.811 250 P CB 0.904 32.661 31.700 0.096 0.000 1.035 251 L N 1.085 122.240 121.223 -0.113 0.000 2.453 251 L HA 0.215 4.555 4.340 0.000 0.000 0.272 251 L C 0.900 177.700 176.870 -0.115 0.000 1.182 251 L CA -0.244 54.468 54.840 -0.214 0.000 0.858 251 L CB 0.573 42.259 42.059 -0.621 0.000 1.120 251 L HN 0.178 nan 8.230 nan 0.000 0.474 252 V N 2.691 122.571 119.914 -0.057 0.000 2.513 252 V HA 0.483 4.603 4.120 0.000 0.000 0.299 252 V C -0.195 175.900 176.094 0.000 0.000 1.035 252 V CA -0.191 62.059 62.300 -0.083 0.000 0.889 252 V CB 2.035 33.716 31.823 -0.237 0.000 0.988 252 V HN 0.752 nan 8.190 nan 0.000 0.440 253 S N 7.122 122.802 115.700 -0.033 0.000 2.433 253 S HA 0.621 5.091 4.470 0.000 0.000 0.310 253 S C -0.594 173.968 174.600 -0.064 0.000 1.097 253 S CA -0.767 57.421 58.200 -0.020 0.000 1.103 253 S CB 0.601 63.780 63.200 -0.036 0.000 0.992 253 S HN 0.672 nan 8.310 nan 0.000 0.469 254 I N 4.726 125.271 120.570 -0.042 0.000 2.337 254 I HA 0.255 4.426 4.170 0.000 0.000 0.291 254 I C 0.247 176.334 176.117 -0.049 0.000 1.046 254 I CA -0.442 60.829 61.300 -0.048 0.000 1.324 254 I CB 0.940 38.931 38.000 -0.015 0.000 1.409 254 I HN 0.631 nan 8.210 nan 0.000 0.494 255 D N 5.626 125.987 120.400 -0.065 0.000 2.443 255 D HA 0.305 4.945 4.640 0.000 0.000 0.221 255 D C -0.483 175.797 176.300 -0.034 0.000 1.097 255 D CA 0.014 53.980 54.000 -0.057 0.000 0.865 255 D CB 0.876 41.634 40.800 -0.070 0.000 1.034 255 D HN 0.540 nan 8.370 nan 0.000 0.511 256 T N 1.945 116.491 114.554 -0.013 0.000 2.894 256 T HA 0.400 4.750 4.350 0.000 0.000 0.309 256 T C 0.496 175.206 174.700 0.017 0.000 1.208 256 T CA -0.736 61.368 62.100 0.007 0.000 1.016 256 T CB 1.029 69.913 68.868 0.027 0.000 1.192 256 T HN 0.478 nan 8.240 nan 0.000 0.491 257 R N 1.606 122.117 120.500 0.018 0.000 2.397 257 R HA 0.443 4.783 4.340 0.000 0.000 0.241 257 R C -0.055 176.264 176.300 0.031 0.000 0.914 257 R CA -0.382 55.730 56.100 0.022 0.000 1.071 257 R CB 0.232 30.533 30.300 0.002 0.000 1.116 257 R HN 0.207 nan 8.270 nan 0.000 0.524 258 K N 1.163 121.584 120.400 0.036 0.000 2.307 258 K HA 0.159 4.479 4.320 0.000 0.000 0.263 258 K C 0.226 176.852 176.600 0.042 0.000 0.973 258 K CA -0.523 55.784 56.287 0.034 0.000 0.846 258 K CB 2.185 34.705 32.500 0.032 0.000 1.100 258 K HN -0.054 nan 8.250 nan 0.000 0.438 259 L N 3.059 124.302 121.223 0.034 0.000 2.079 259 L HA -0.206 4.134 4.340 0.000 0.000 0.210 259 L C 1.350 178.238 176.870 0.031 0.000 1.081 259 L CA 2.072 56.931 54.840 0.032 0.000 0.752 259 L CB 0.032 42.099 42.059 0.014 0.000 0.896 259 L HN 0.642 nan 8.230 nan 0.000 0.433 260 E N -0.966 119.248 120.200 0.022 0.000 2.208 260 E HA -0.114 4.236 4.350 0.000 0.000 0.193 260 E C 2.116 178.732 176.600 0.025 0.000 0.988 260 E CA 1.173 57.579 56.400 0.011 0.000 0.828 260 E CB -0.173 29.524 29.700 -0.004 0.000 0.763 260 E HN 0.404 nan 8.360 nan 0.000 0.478 261 V N 0.774 120.723 119.914 0.058 0.000 2.283 261 V HA -0.278 3.843 4.120 0.000 0.000 0.243 261 V C 2.147 178.310 176.094 0.114 0.000 1.039 261 V CA 1.782 64.150 62.300 0.113 0.000 1.016 261 V CB -0.530 31.361 31.823 0.114 0.000 0.650 261 V HN 0.295 nan 8.190 nan 0.000 0.449 262 M N -0.350 119.298 119.600 0.080 0.000 2.110 262 M HA -0.348 4.133 4.480 0.000 0.000 0.257 262 M C 2.378 178.705 176.300 0.044 0.000 1.071 262 M CA 2.248 57.587 55.300 0.065 0.000 1.096 262 M CB -0.855 31.785 32.600 0.067 0.000 1.300 262 M HN 0.317 nan 8.290 nan 0.000 0.411 263 Q N 0.415 120.242 119.800 0.045 0.000 2.062 263 Q HA -0.217 4.123 4.340 0.000 0.000 0.209 263 Q C 2.119 178.138 176.000 0.031 0.000 0.996 263 Q CA 1.890 57.719 55.803 0.044 0.000 0.859 263 Q CB -0.232 28.529 28.738 0.038 0.000 0.920 263 Q HN 0.508 nan 8.270 nan 0.000 0.415 264 K N -0.036 120.381 120.400 0.028 0.000 2.001 264 K HA -0.107 4.213 4.320 0.000 0.000 0.208 264 K C 2.064 178.771 176.600 0.179 0.000 1.048 264 K CA 0.994 57.282 56.287 0.003 0.000 0.932 264 K CB -0.037 32.325 32.500 -0.229 0.000 0.715 264 K HN 0.150 nan 8.250 nan 0.000 0.437 265 I N 1.409 122.144 120.570 0.274 0.000 2.286 265 I HA -0.223 3.948 4.170 0.000 0.000 0.248 265 I C 2.208 178.434 176.117 0.181 0.000 1.115 265 I CA 1.426 62.923 61.300 0.328 0.000 1.392 265 I CB -0.831 37.315 38.000 0.244 0.000 1.065 265 I HN 0.192 nan 8.210 nan 0.000 0.418 266 L N 0.500 121.725 121.223 0.004 0.000 2.109 266 L HA -0.112 4.228 4.340 0.000 0.000 0.207 266 L C 2.806 179.569 176.870 -0.179 0.000 1.086 266 L CA 1.060 55.766 54.840 -0.225 0.000 0.760 266 L CB -0.627 41.042 42.059 -0.649 0.000 0.910 266 L HN 0.152 nan 8.230 nan 0.000 0.437 267 A N 0.101 122.894 122.820 -0.045 0.000 1.948 267 A HA -0.236 4.084 4.320 0.000 0.000 0.220 267 A C 2.345 180.001 177.584 0.120 0.000 1.177 267 A CA 1.799 53.910 52.037 0.123 0.000 0.636 267 A CB -0.299 18.762 19.000 0.101 0.000 0.815 267 A HN 0.324 nan 8.150 nan 0.000 0.449 268 K N -2.239 118.162 120.400 0.002 0.000 2.211 268 K HA 0.018 4.338 4.320 0.000 0.000 0.201 268 K C 0.549 176.887 176.600 -0.437 0.000 1.052 268 K CA 1.280 57.417 56.287 -0.250 0.000 0.973 268 K CB 0.015 32.270 32.500 -0.409 0.000 0.766 268 K HN 0.744 nan 8.250 nan 0.000 0.466 269 H N -1.615 117.479 119.070 0.041 0.000 3.007 269 H HA 0.061 4.617 4.556 0.000 0.000 0.251 269 H C 0.977 176.282 175.328 -0.040 0.000 1.188 269 H CA -0.097 55.944 56.048 -0.012 0.000 1.017 269 H CB 0.333 30.118 29.762 0.039 0.000 1.805 269 H HN 0.303 nan 8.280 nan 0.000 0.659 270 H N 0.474 119.591 119.070 0.080 0.000 2.426 270 H HA -0.193 4.363 4.556 0.000 0.000 0.298 270 H C 1.717 177.157 175.328 0.187 0.000 1.107 270 H CA 1.794 57.877 56.048 0.059 0.000 1.298 270 H CB -0.019 29.727 29.762 -0.026 0.000 1.377 270 H HN 0.474 nan 8.280 nan 0.000 0.519 271 D N 2.038 122.209 120.400 -0.382 0.000 2.218 271 D HA -0.165 4.475 4.640 0.000 0.000 0.204 271 D C 1.630 177.957 176.300 0.044 0.000 0.976 271 D CA 1.601 55.505 54.000 -0.161 0.000 0.853 271 D CB -0.305 40.332 40.800 -0.272 0.000 0.939 271 D HN 0.822 nan 8.370 nan 0.000 0.481 272 I N -2.408 118.254 120.570 0.152 0.000 3.941 272 I HA 0.365 4.535 4.170 0.000 0.000 0.335 272 I C 0.239 176.591 176.117 0.393 0.000 1.402 272 I CA -0.589 60.884 61.300 0.289 0.000 1.112 272 I CB 0.015 38.179 38.000 0.274 0.000 1.043 272 I HN -0.236 nan 8.210 nan 0.000 0.395 273 I N 0.100 120.911 120.570 0.401 0.000 2.493 273 I HA 0.240 4.410 4.170 0.000 0.000 0.298 273 I C -0.053 176.244 176.117 0.301 0.000 0.998 273 I CA -0.588 60.880 61.300 0.280 0.000 1.137 273 I CB 2.172 40.273 38.000 0.169 0.000 1.310 273 I HN 0.217 nan 8.210 nan 0.000 0.445 274 W N 6.626 127.835 121.300 -0.150 0.000 2.798 274 W HA 0.360 5.020 4.660 0.000 0.000 0.260 274 W C 0.121 176.542 176.519 -0.162 0.000 1.165 274 W CA 0.085 57.198 57.345 -0.387 0.000 1.501 274 W CB 0.715 29.823 29.460 -0.586 0.000 1.023 274 W HN 0.282 nan 8.180 nan 0.000 0.615 275 M N 1.128 120.714 119.600 -0.024 0.000 2.520 275 M HA 0.369 4.849 4.480 0.000 0.000 0.283 275 M C -2.053 174.220 176.300 -0.044 0.000 1.237 275 M CA -0.733 54.479 55.300 -0.147 0.000 0.885 275 M CB 1.685 34.184 32.600 -0.168 0.000 1.727 275 M HN -0.319 nan 8.290 nan 0.000 0.468 276 I N 3.480 124.030 120.570 -0.034 0.000 2.389 276 I HA 0.317 4.487 4.170 0.000 0.000 0.288 276 I C -0.775 175.254 176.117 -0.147 0.000 0.999 276 I CA -0.402 60.893 61.300 -0.008 0.000 1.129 276 I CB 1.083 39.171 38.000 0.147 0.000 1.288 276 I HN 0.724 nan 8.210 nan 0.000 0.444 277 N N 4.602 123.217 118.700 -0.142 0.000 2.699 277 N HA 0.136 4.876 4.740 0.000 0.000 0.232 277 N C -0.853 174.563 175.510 -0.156 0.000 1.027 277 N CA -0.296 52.638 53.050 -0.194 0.000 0.920 277 N CB 0.441 38.848 38.487 -0.133 0.000 1.148 277 N HN 0.465 nan 8.380 nan 0.000 0.509 278 D N 2.518 122.769 120.400 -0.249 0.000 2.359 278 D HA 0.024 4.664 4.640 0.000 0.000 0.230 278 D C 1.078 177.348 176.300 -0.050 0.000 1.118 278 D CA -0.551 53.388 54.000 -0.102 0.000 0.844 278 D CB 1.339 42.133 40.800 -0.010 0.000 1.059 278 D HN 0.217 nan 8.370 nan 0.000 0.493 279 V N 3.220 123.136 119.914 0.003 0.000 2.667 279 V HA 0.085 4.206 4.120 0.000 0.000 0.252 279 V C 0.496 176.602 176.094 0.020 0.000 1.065 279 V CA 1.281 63.609 62.300 0.047 0.000 1.083 279 V CB -0.300 31.557 31.823 0.056 0.000 0.692 279 V HN 0.541 nan 8.190 nan 0.000 0.468 280 E N -1.283 118.925 120.200 0.012 0.000 2.281 280 E HA 0.273 4.623 4.350 0.000 0.000 0.262 280 E C 0.907 177.545 176.600 0.063 0.000 0.933 280 E CA 0.019 56.427 56.400 0.013 0.000 0.809 280 E CB 1.790 31.479 29.700 -0.017 0.000 1.242 280 E HN 0.487 nan 8.360 nan 0.000 0.418 281 C N 0.759 120.100 119.300 0.068 0.000 2.486 281 C HA 0.053 4.513 4.460 0.000 0.000 0.279 281 C C 1.438 176.456 174.990 0.048 0.000 1.302 281 C CA -0.317 58.745 59.018 0.074 0.000 1.720 281 C CB -0.850 26.926 27.740 0.060 0.000 2.030 281 C HN 0.749 nan 8.230 nan 0.000 0.490 282 N N 1.870 120.587 118.700 0.028 0.000 1.073 282 N HA -0.228 4.512 4.740 0.000 0.000 0.127 282 N C -0.416 175.094 175.510 0.000 0.000 0.605 282 N CA 2.022 55.080 53.050 0.013 0.000 0.860 282 N CB -1.376 37.120 38.487 0.015 0.000 1.302 282 N HN 0.667 nan 8.380 nan 0.000 0.586 283 N N 2.057 120.753 118.700 -0.007 0.000 3.050 283 N HA 0.044 4.784 4.740 0.000 0.000 0.289 283 N C 1.049 176.525 175.510 -0.057 0.000 1.209 283 N CA -0.147 52.884 53.050 -0.032 0.000 1.154 283 N CB 0.080 38.548 38.487 -0.031 0.000 1.444 283 N HN 0.324 nan 8.380 nan 0.000 0.529 284 I N 1.814 122.348 120.570 -0.059 0.000 2.163 284 I HA -0.250 3.921 4.170 0.000 0.000 0.243 284 I C 1.824 177.808 176.117 -0.222 0.000 1.085 284 I CA 1.496 62.739 61.300 -0.095 0.000 1.347 284 I CB -0.091 37.874 38.000 -0.059 0.000 1.044 284 I HN 0.248 nan 8.210 nan 0.000 0.408 285 E N -0.095 119.950 120.200 -0.259 0.000 2.038 285 E HA -0.263 4.087 4.350 0.000 0.000 0.195 285 E C 2.257 178.561 176.600 -0.495 0.000 1.000 285 E CA 1.579 57.649 56.400 -0.549 0.000 0.803 285 E CB -0.344 29.163 29.700 -0.323 0.000 0.750 285 E HN 0.539 nan 8.360 nan 0.000 0.448 286 Q N 0.271 119.923 119.800 -0.246 0.000 2.124 286 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 286 Q C 2.026 177.937 176.000 -0.149 0.000 0.977 286 Q CA 1.263 56.971 55.803 -0.159 0.000 0.850 286 Q CB -0.040 28.648 28.738 -0.084 0.000 0.901 286 Q HN 0.159 nan 8.270 nan 0.000 0.429 287 K N 0.186 120.491 120.400 -0.159 0.000 2.057 287 K HA -0.112 4.208 4.320 0.000 0.000 0.207 287 K C 2.095 178.541 176.600 -0.256 0.000 1.049 287 K CA 1.129 57.323 56.287 -0.155 0.000 0.931 287 K CB -0.176 32.253 32.500 -0.118 0.000 0.714 287 K HN 0.133 nan 8.250 nan 0.000 0.440 288 A N 1.338 123.959 122.820 -0.331 0.000 1.940 288 A HA -0.268 4.053 4.320 0.000 0.000 0.219 288 A C 2.086 179.572 177.584 -0.162 0.000 1.176 288 A CA 1.503 53.359 52.037 -0.300 0.000 0.631 288 A CB -0.510 18.335 19.000 -0.259 0.000 0.814 288 A HN 0.316 nan 8.150 nan 0.000 0.446 289 Q N -1.280 118.429 119.800 -0.151 0.000 2.061 289 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 289 Q C 2.110 178.087 176.000 -0.038 0.000 0.984 289 Q CA 1.696 57.463 55.803 -0.060 0.000 0.846 289 Q CB -0.289 28.416 28.738 -0.055 0.000 0.902 289 Q HN 0.626 nan 8.270 nan 0.000 0.421 290 L N 0.130 121.339 121.223 -0.024 0.000 2.017 290 L HA -0.155 4.185 4.340 0.000 0.000 0.208 290 L C 1.847 178.788 176.870 0.118 0.000 1.073 290 L CA 1.621 56.502 54.840 0.068 0.000 0.745 290 L CB -0.373 41.740 42.059 0.090 0.000 0.894 290 L HN 0.174 nan 8.230 nan 0.000 0.432 291 I N 0.219 120.807 120.570 0.030 0.000 2.493 291 I HA -0.143 4.027 4.170 0.000 0.000 0.254 291 I C 2.574 178.705 176.117 0.024 0.000 1.160 291 I CA 1.258 62.582 61.300 0.039 0.000 1.445 291 I CB -1.112 36.845 38.000 -0.072 0.000 1.086 291 I HN 0.325 nan 8.210 nan 0.000 0.433 292 A N 0.282 123.091 122.820 -0.019 0.000 1.902 292 A HA -0.268 4.053 4.320 0.000 0.000 0.217 292 A C 2.422 179.985 177.584 -0.034 0.000 1.181 292 A CA 1.966 53.991 52.037 -0.020 0.000 0.623 292 A CB -0.590 18.398 19.000 -0.019 0.000 0.818 292 A HN 0.417 nan 8.150 nan 0.000 0.443 293 K N -2.014 118.345 120.400 -0.069 0.000 2.097 293 K HA -0.151 4.170 4.320 0.000 0.000 0.205 293 K C 1.167 177.603 176.600 -0.274 0.000 1.050 293 K CA 1.580 57.749 56.287 -0.198 0.000 0.938 293 K CB -0.249 32.073 32.500 -0.298 0.000 0.718 293 K HN 0.513 nan 8.250 nan 0.000 0.442 294 Y N 0.764 121.046 120.300 -0.031 0.000 2.457 294 Y HA 0.169 4.719 4.550 0.000 0.000 0.263 294 Y C 0.018 175.931 175.900 0.021 0.000 1.164 294 Y CA -0.006 58.082 58.100 -0.020 0.000 1.274 294 Y CB -0.050 38.414 38.460 0.006 0.000 1.097 294 Y HN 0.210 nan 8.280 nan 0.000 0.523 295 N N 1.711 120.478 118.700 0.111 0.000 2.688 295 N HA -0.192 4.548 4.740 0.000 0.000 0.258 295 N C -1.088 174.464 175.510 0.069 0.000 1.016 295 N CA -0.009 53.085 53.050 0.073 0.000 0.747 295 N CB -0.338 38.191 38.487 0.069 0.000 0.895 295 N HN 0.040 nan 8.380 nan 0.000 0.543 296 K N 1.132 121.562 120.400 0.050 0.000 2.221 296 K HA 0.399 4.719 4.320 0.000 0.000 0.243 296 K C 0.236 176.771 176.600 -0.109 0.000 0.968 296 K CA -0.669 55.597 56.287 -0.035 0.000 0.846 296 K CB 0.932 33.449 32.500 0.029 0.000 1.141 296 K HN 0.077 nan 8.250 nan 0.000 0.434 297 K N 1.035 121.245 120.400 -0.317 0.000 2.319 297 K HA 0.153 4.473 4.320 0.000 0.000 0.265 297 K C -0.271 176.308 176.600 -0.035 0.000 1.000 297 K CA -0.064 56.063 56.287 -0.267 0.000 0.943 297 K CB 0.180 32.284 32.500 -0.659 0.000 0.950 297 K HN 0.572 nan 8.250 nan 0.000 0.485 298 Y N -0.721 119.536 120.300 -0.070 0.000 2.562 298 Y HA 0.384 4.934 4.550 0.000 0.000 0.345 298 Y C -1.383 174.542 175.900 0.042 0.000 1.045 298 Y CA -0.952 57.134 58.100 -0.023 0.000 1.028 298 Y CB 1.730 40.190 38.460 0.000 0.000 1.297 298 Y HN 0.204 nan 8.280 nan 0.000 0.463 299 V N 6.213 125.824 119.914 -0.505 0.000 2.487 299 V HA 0.437 4.557 4.120 0.000 0.000 0.298 299 V C -0.531 175.415 176.094 -0.246 0.000 1.028 299 V CA -0.799 61.362 62.300 -0.232 0.000 0.860 299 V CB 1.599 33.280 31.823 -0.237 0.000 0.991 299 V HN 0.584 nan 8.190 nan 0.000 0.427 300 I N 5.960 126.567 120.570 0.060 0.000 2.307 300 I HA 0.453 4.623 4.170 0.000 0.000 0.289 300 I C -0.300 175.947 176.117 0.217 0.000 1.021 300 I CA -0.140 61.255 61.300 0.159 0.000 1.224 300 I CB 0.731 38.880 38.000 0.249 0.000 1.376 300 I HN 0.418 nan 8.210 nan 0.000 0.470 301 I N 4.654 125.342 120.570 0.198 0.000 2.428 301 I HA 0.186 4.356 4.170 0.000 0.000 0.296 301 I C 0.167 176.511 176.117 0.378 0.000 0.985 301 I CA -0.808 60.643 61.300 0.251 0.000 1.260 301 I CB 1.197 39.317 38.000 0.201 0.000 1.389 301 I HN 0.559 nan 8.210 nan 0.000 0.484 302 H N 5.428 124.641 119.070 0.238 0.000 3.014 302 H HA 0.233 4.790 4.556 0.000 0.000 0.266 302 H C -0.307 175.031 175.328 0.017 0.000 1.455 302 H CA -0.715 55.368 56.048 0.057 0.000 1.402 302 H CB -0.205 29.528 29.762 -0.048 0.000 1.626 302 H HN 0.659 nan 8.280 nan 0.000 0.520 323 C N 1.431 120.696 119.300 -0.059 0.000 2.376 323 C HA -0.225 4.235 4.460 0.000 0.000 0.275 323 C C 2.471 177.457 174.990 -0.006 0.000 1.200 323 C CA 2.505 61.482 59.018 -0.067 0.000 1.756 323 C CB -0.873 26.824 27.740 -0.071 0.000 2.050 323 C HN 0.727 nan 8.230 nan 0.000 0.460 324 D N -1.596 118.824 120.400 0.033 0.000 2.123 324 D HA -0.101 4.539 4.640 0.000 0.000 0.200 324 D C 1.746 178.103 176.300 0.095 0.000 0.976 324 D CA 1.385 55.413 54.000 0.048 0.000 0.831 324 D CB -0.764 40.062 40.800 0.044 0.000 0.974 324 D HN 0.730 nan 8.370 nan 0.000 0.469 325 Y N 1.865 122.182 120.300 0.028 0.000 2.114 325 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 325 Y C 2.225 178.168 175.900 0.071 0.000 1.165 325 Y CA 1.570 59.711 58.100 0.069 0.000 1.148 325 Y CB -0.371 38.173 38.460 0.140 0.000 0.972 325 Y HN -0.099 nan 8.280 nan 0.000 0.504 326 I N -0.090 120.613 120.570 0.222 0.000 2.252 326 I HA -0.228 3.942 4.170 0.000 0.000 0.245 326 I C 2.375 178.498 176.117 0.011 0.000 1.102 326 I CA 1.668 63.038 61.300 0.117 0.000 1.385 326 I CB -0.469 37.616 38.000 0.141 0.000 1.064 326 I HN 0.258 nan 8.210 nan 0.000 0.414 327 E N 1.313 121.510 120.200 -0.005 0.000 2.085 327 E HA -0.277 4.073 4.350 0.000 0.000 0.194 327 E C 2.124 178.707 176.600 -0.028 0.000 0.994 327 E CA 1.653 58.041 56.400 -0.021 0.000 0.801 327 E CB -0.092 29.594 29.700 -0.023 0.000 0.743 327 E HN 0.398 nan 8.360 nan 0.000 0.453 328 Q N 0.108 119.880 119.800 -0.047 0.000 2.014 328 Q HA -0.209 4.131 4.340 0.000 0.000 0.207 328 Q C 2.292 178.249 176.000 -0.073 0.000 0.993 328 Q CA 2.104 57.868 55.803 -0.066 0.000 0.850 328 Q CB -0.143 28.536 28.738 -0.097 0.000 0.916 328 Q HN 0.205 nan 8.270 nan 0.000 0.417 329 K N 0.601 120.929 120.400 -0.120 0.000 2.063 329 K HA -0.197 4.123 4.320 0.000 0.000 0.208 329 K C 2.110 178.708 176.600 -0.002 0.000 1.048 329 K CA 1.074 57.316 56.287 -0.076 0.000 0.928 329 K CB -0.201 32.243 32.500 -0.093 0.000 0.713 329 K HN 0.105 nan 8.250 nan 0.000 0.442 330 K N 0.978 121.386 120.400 0.013 0.000 2.113 330 K HA -0.222 4.098 4.320 0.000 0.000 0.208 330 K C 2.112 178.724 176.600 0.019 0.000 1.047 330 K CA 1.403 57.710 56.287 0.033 0.000 0.928 330 K CB 0.127 32.643 32.500 0.028 0.000 0.716 330 K HN 0.092 nan 8.250 nan 0.000 0.446 331 Q N 0.635 120.437 119.800 0.004 0.000 2.061 331 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 331 Q C 2.193 178.204 176.000 0.018 0.000 0.984 331 Q CA 1.145 56.949 55.803 0.001 0.000 0.846 331 Q CB -0.287 28.446 28.738 -0.009 0.000 0.902 331 Q HN 0.386 nan 8.270 nan 0.000 0.421 332 I N 0.885 121.479 120.570 0.039 0.000 2.127 332 I HA -0.286 3.884 4.170 0.000 0.000 0.241 332 I C 2.502 178.737 176.117 0.196 0.000 1.075 332 I CA 1.163 62.537 61.300 0.123 0.000 1.334 332 I CB -1.405 36.650 38.000 0.091 0.000 1.040 332 I HN 0.169 nan 8.210 nan 0.000 0.405 333 L N 0.269 121.541 121.223 0.081 0.000 1.971 333 L HA -0.246 4.094 4.340 0.000 0.000 0.215 333 L C 2.695 179.595 176.870 0.050 0.000 1.072 333 L CA 1.486 56.350 54.840 0.040 0.000 0.758 333 L CB -0.965 41.095 42.059 0.002 0.000 0.889 333 L HN 0.162 nan 8.230 nan 0.000 0.433 334 L N -0.099 121.140 121.223 0.026 0.000 2.042 334 L HA -0.245 4.096 4.340 0.000 0.000 0.210 334 L C 2.636 179.494 176.870 -0.020 0.000 1.076 334 L CA 1.466 56.308 54.840 0.003 0.000 0.749 334 L CB -0.572 41.484 42.059 -0.004 0.000 0.893 334 L HN 0.268 nan 8.230 nan 0.000 0.432 335 K N -0.702 119.678 120.400 -0.033 0.000 2.442 335 K HA -0.168 4.152 4.320 0.000 0.000 0.198 335 K C 1.198 177.613 176.600 -0.309 0.000 1.044 335 K CA 1.230 57.428 56.287 -0.150 0.000 0.948 335 K CB 0.041 32.445 32.500 -0.161 0.000 0.762 335 K HN 0.446 nan 8.250 nan 0.000 0.472 336 H N -2.199 116.844 119.070 -0.046 0.000 2.893 336 H HA 0.256 4.812 4.556 0.000 0.000 0.270 336 H C 0.197 175.494 175.328 -0.053 0.000 1.095 336 H CA 0.431 56.448 56.048 -0.052 0.000 1.186 336 H CB 1.798 31.520 29.762 -0.066 0.000 1.562 336 H HN 0.307 nan 8.280 nan 0.000 0.536 337 G N 1.478 110.295 108.800 0.028 0.000 2.237 337 G HA2 -0.161 3.800 3.960 0.000 0.000 0.153 337 G HA3 -0.161 3.800 3.960 0.000 0.000 0.153 337 G C -0.280 174.619 174.900 -0.002 0.000 1.039 337 G CA 0.070 45.171 45.100 0.002 0.000 0.719 337 G HN 0.296 nan 8.290 nan 0.000 0.491 338 I N -1.542 119.028 120.570 -0.001 0.000 2.689 338 I HA 0.932 5.103 4.170 0.000 0.000 0.299 338 I C 0.123 176.241 176.117 0.001 0.000 1.059 338 I CA -1.270 60.028 61.300 -0.004 0.000 1.055 338 I CB 1.566 39.558 38.000 -0.014 0.000 1.243 338 I HN 0.761 nan 8.210 nan 0.000 0.425 339 A N 4.620 127.441 122.820 0.002 0.000 2.401 339 A HA 0.240 4.560 4.320 0.000 0.000 0.259 339 A C 1.093 178.679 177.584 0.003 0.000 1.103 339 A CA -0.139 51.898 52.037 0.001 0.000 0.789 339 A CB 0.383 19.384 19.000 0.002 0.000 1.035 339 A HN 0.929 nan 8.150 nan 0.000 0.491 340 Q N 1.139 120.939 119.800 0.000 0.000 2.173 340 Q HA -0.295 4.045 4.340 0.000 0.000 0.208 340 Q C 1.949 177.938 176.000 -0.019 0.000 0.989 340 Q CA 2.404 58.207 55.803 -0.001 0.000 0.872 340 Q CB -0.106 28.629 28.738 -0.005 0.000 0.909 340 Q HN 0.932 nan 8.270 nan 0.000 0.420 341 Q N -0.147 119.638 119.800 -0.025 0.000 2.364 341 Q HA -0.146 4.194 4.340 0.000 0.000 0.209 341 Q C 0.464 176.427 176.000 -0.062 0.000 0.977 341 Q CA 1.428 57.201 55.803 -0.049 0.000 0.885 341 Q CB 0.015 28.740 28.738 -0.022 0.000 0.941 341 Q HN 0.545 nan 8.270 nan 0.000 0.464 342 N N -0.295 118.389 118.700 -0.026 0.000 2.322 342 N HA 0.197 4.937 4.740 0.000 0.000 0.194 342 N C -0.746 174.800 175.510 0.060 0.000 1.126 342 N CA -0.208 52.834 53.050 -0.013 0.000 0.845 342 N CB 0.554 39.031 38.487 -0.017 0.000 0.976 342 N HN 0.174 nan 8.380 nan 0.000 0.475 343 I N 0.879 121.479 120.570 0.050 0.000 2.436 343 I HA 0.279 4.449 4.170 0.000 0.000 0.289 343 I C -1.080 175.106 176.117 0.115 0.000 1.010 343 I CA -0.840 60.551 61.300 0.152 0.000 1.098 343 I CB 0.967 39.049 38.000 0.137 0.000 1.266 343 I HN -0.120 nan 8.210 nan 0.000 0.434 344 Y N 5.535 125.870 120.300 0.059 0.000 2.446 344 Y HA 0.529 5.079 4.550 0.000 0.000 0.338 344 Y C -0.008 175.965 175.900 0.121 0.000 1.055 344 Y CA -1.120 57.018 58.100 0.063 0.000 1.101 344 Y CB 1.438 39.881 38.460 -0.028 0.000 1.221 344 Y HN 0.432 nan 8.280 nan 0.000 0.460 345 F N 0.176 120.239 119.950 0.188 0.000 2.450 345 F HA 0.761 5.288 4.527 0.000 0.000 0.328 345 F C -0.840 175.054 175.800 0.157 0.000 1.068 345 F CA -0.874 57.217 58.000 0.152 0.000 1.007 345 F CB 1.449 40.520 39.000 0.118 0.000 1.251 345 F HN 0.370 nan 8.300 nan 0.000 0.492 346 D N 1.941 122.320 120.400 -0.035 0.000 2.896 346 D HA 0.293 4.933 4.640 0.000 0.000 0.241 346 D C 0.341 176.720 176.300 0.131 0.000 1.188 346 D CA -0.502 53.416 54.000 -0.138 0.000 0.879 346 D CB 1.677 42.463 40.800 -0.023 0.000 1.553 346 D HN 0.513 nan 8.370 nan 0.000 0.515 347 I N 2.713 123.347 120.570 0.107 0.000 2.248 347 I HA 0.025 4.195 4.170 0.000 0.000 0.248 347 I C 1.826 177.912 176.117 -0.052 0.000 1.107 347 I CA 1.821 63.139 61.300 0.030 0.000 1.373 347 I CB -0.459 37.370 38.000 -0.285 0.000 1.055 347 I HN 0.862 nan 8.210 nan 0.000 0.418 348 G N -0.116 108.672 108.800 -0.020 0.000 2.325 348 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 348 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 348 G C 0.091 174.877 174.900 -0.190 0.000 1.108 348 G CA -0.673 44.410 45.100 -0.029 0.000 0.881 348 G HN 0.126 nan 8.290 nan 0.000 0.494 349 F N 0.068 119.934 119.950 -0.140 0.000 2.607 349 F HA 0.372 4.899 4.527 0.000 0.000 0.374 349 F C 1.799 177.415 175.800 -0.307 0.000 1.104 349 F CA 1.883 59.798 58.000 -0.141 0.000 1.296 349 F CB 0.952 39.903 39.000 -0.082 0.000 1.085 349 F HN 1.014 nan 8.300 nan 0.000 0.584 350 G N 2.469 111.254 108.800 -0.024 0.000 2.175 350 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 350 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 350 G C 0.063 175.034 174.900 0.119 0.000 0.982 350 G CA -0.399 44.672 45.100 -0.049 0.000 0.641 350 G HN 0.614 nan 8.290 nan 0.000 0.527 351 F N 1.627 121.588 119.950 0.019 0.000 2.532 351 F HA 0.483 5.011 4.527 0.000 0.000 0.313 351 F C 1.248 177.016 175.800 -0.053 0.000 1.301 351 F CA -0.269 57.713 58.000 -0.030 0.000 1.154 351 F CB 0.751 39.713 39.000 -0.062 0.000 1.335 351 F HN 0.681 nan 8.300 nan 0.000 0.542 357 T N 0.425 114.795 114.554 -0.306 0.000 2.929 357 T HA 0.113 4.463 4.350 0.000 0.000 0.271 357 T C 1.737 176.354 174.700 -0.138 0.000 1.085 357 T CA 1.588 63.552 62.100 -0.228 0.000 1.125 357 T CB -0.275 68.527 68.868 -0.110 0.000 0.874 357 T HN 0.386 nan 8.240 nan 0.000 0.494 358 A N 2.355 125.129 122.820 -0.077 0.000 1.872 358 A HA -0.049 4.271 4.320 0.000 0.000 0.214 358 A C 2.335 180.033 177.584 0.188 0.000 1.187 358 A CA 0.694 52.775 52.037 0.073 0.000 0.614 358 A CB -0.272 18.857 19.000 0.215 0.000 0.826 358 A HN 0.375 nan 8.150 nan 0.000 0.442 359 R N -1.121 119.418 120.500 0.064 0.000 2.237 359 R HA -0.064 4.276 4.340 0.000 0.000 0.219 359 R C 1.511 177.994 176.300 0.306 0.000 1.080 359 R CA 1.189 57.372 56.100 0.139 0.000 0.995 359 R CB -0.502 29.838 30.300 0.068 0.000 0.875 359 R HN 0.795 nan 8.270 nan 0.000 0.462 360 Y N 0.012 120.355 120.300 0.072 0.000 2.389 360 Y HA -0.011 4.539 4.550 0.000 0.000 0.292 360 Y C 2.052 177.981 175.900 0.049 0.000 1.117 360 Y CA -0.342 57.785 58.100 0.046 0.000 1.195 360 Y CB 0.094 38.567 38.460 0.022 0.000 1.076 360 Y HN -0.113 nan 8.280 nan 0.000 0.548 361 L N -0.235 121.107 121.223 0.199 0.000 2.056 361 L HA -0.224 4.116 4.340 0.000 0.000 0.207 361 L C 2.339 179.336 176.870 0.211 0.000 1.078 361 L CA 1.202 56.113 54.840 0.118 0.000 0.749 361 L CB -1.248 40.787 42.059 -0.039 0.000 0.901 361 L HN 0.217 nan 8.230 nan 0.000 0.433 362 L N 0.311 121.730 121.223 0.328 0.000 1.951 362 L HA -0.281 4.059 4.340 0.000 0.000 0.222 362 L C 2.484 179.465 176.870 0.185 0.000 1.078 362 L CA 2.225 57.267 54.840 0.336 0.000 0.778 362 L CB -0.967 41.251 42.059 0.265 0.000 0.893 362 L HN 0.460 nan 8.230 nan 0.000 0.436 363 E N -1.083 119.213 120.200 0.161 0.000 2.394 363 E HA -0.248 4.102 4.350 0.000 0.000 0.202 363 E C 0.756 177.406 176.600 0.082 0.000 1.029 363 E CA 1.299 57.760 56.400 0.103 0.000 0.855 363 E CB -0.098 29.661 29.700 0.098 0.000 0.770 363 E HN 0.619 nan 8.360 nan 0.000 0.527 364 N N 0.015 118.778 118.700 0.106 0.000 2.238 364 N HA 0.064 4.804 4.740 0.000 0.000 0.235 364 N C 1.059 176.633 175.510 0.107 0.000 1.209 364 N CA -0.071 53.028 53.050 0.081 0.000 0.879 364 N CB 0.372 38.895 38.487 0.061 0.000 1.136 364 N HN 0.272 nan 8.380 nan 0.000 0.517 365 I N 0.767 121.427 120.570 0.149 0.000 2.264 365 I HA -0.242 3.928 4.170 0.000 0.000 0.248 365 I C 1.557 177.785 176.117 0.185 0.000 1.111 365 I CA 1.074 62.502 61.300 0.214 0.000 1.382 365 I CB 0.211 38.347 38.000 0.227 0.000 1.060 365 I HN -0.056 nan 8.210 nan 0.000 0.418 366 I N 1.243 121.884 120.570 0.118 0.000 2.151 366 I HA -0.282 3.888 4.170 0.000 0.000 0.243 366 I C 2.558 178.717 176.117 0.070 0.000 1.080 366 I CA 1.501 62.854 61.300 0.089 0.000 1.339 366 I CB -1.691 36.342 38.000 0.056 0.000 1.039 366 I HN 0.350 nan 8.210 nan 0.000 0.409 367 E N 0.797 121.029 120.200 0.052 0.000 2.031 367 E HA -0.176 4.174 4.350 0.000 0.000 0.193 367 E C 2.345 178.948 176.600 0.005 0.000 0.994 367 E CA 1.083 57.497 56.400 0.023 0.000 0.800 367 E CB -0.393 29.315 29.700 0.014 0.000 0.752 367 E HN 0.385 nan 8.360 nan 0.000 0.447 368 I N 1.631 122.206 120.570 0.008 0.000 2.145 368 I HA -0.299 3.872 4.170 0.000 0.000 0.244 368 I C 2.535 178.559 176.117 -0.156 0.000 1.075 368 I CA 1.401 62.646 61.300 -0.091 0.000 1.332 368 I CB -1.226 36.723 38.000 -0.085 0.000 1.033 368 I HN 0.160 nan 8.210 nan 0.000 0.410 369 K N 1.106 121.527 120.400 0.034 0.000 2.044 369 K HA -0.209 4.111 4.320 0.000 0.000 0.210 369 K C 2.368 178.978 176.600 0.016 0.000 1.049 369 K CA 1.447 57.806 56.287 0.120 0.000 0.927 369 K CB 0.003 32.650 32.500 0.244 0.000 0.713 369 K HN 0.239 nan 8.250 nan 0.000 0.443 370 R N 0.535 121.040 120.500 0.009 0.000 2.082 370 R HA -0.134 4.206 4.340 0.000 0.000 0.234 370 R C 2.494 178.773 176.300 -0.034 0.000 1.136 370 R CA 1.788 57.884 56.100 -0.006 0.000 0.935 370 R CB -0.719 29.581 30.300 -0.001 0.000 0.842 370 R HN 0.333 nan 8.270 nan 0.000 0.430 371 R N 0.806 121.273 120.500 -0.055 0.000 2.115 371 R HA -0.150 4.190 4.340 0.000 0.000 0.239 371 R C 2.601 178.851 176.300 -0.084 0.000 1.133 371 R CA 1.671 57.731 56.100 -0.067 0.000 0.935 371 R CB -0.811 29.439 30.300 -0.083 0.000 0.853 371 R HN 0.188 nan 8.270 nan 0.000 0.433 372 L N 0.027 121.165 121.223 -0.142 0.000 2.012 372 L HA -0.169 4.171 4.340 0.000 0.000 0.210 372 L C 1.103 177.928 176.870 -0.076 0.000 1.073 372 L CA 1.390 56.135 54.840 -0.158 0.000 0.748 372 L CB -0.329 41.528 42.059 -0.337 0.000 0.891 372 L HN 0.434 nan 8.230 nan 0.000 0.431 373 E N -0.440 119.731 120.200 -0.048 0.000 2.702 373 E HA -0.173 4.177 4.350 0.000 0.000 0.292 373 E C -0.953 175.647 176.600 0.000 0.000 0.987 373 E CA -0.137 56.253 56.400 -0.017 0.000 0.887 373 E CB -1.089 28.600 29.700 -0.020 0.000 1.417 373 E HN 0.321 nan 8.360 nan 0.000 0.403 374 L N 0.369 121.615 121.223 0.038 0.000 2.434 374 L HA 0.517 4.857 4.340 0.000 0.000 0.260 374 L C 0.183 177.126 176.870 0.122 0.000 0.983 374 L CA -1.114 53.767 54.840 0.069 0.000 0.820 374 L CB 1.734 43.885 42.059 0.153 0.000 1.361 374 L HN -0.093 nan 8.230 nan 0.000 0.410 375 K N 1.079 121.427 120.400 -0.087 0.000 2.336 375 K HA 0.512 4.832 4.320 0.000 0.000 0.262 375 K C -0.251 176.361 176.600 0.020 0.000 0.992 375 K CA -0.195 56.006 56.287 -0.143 0.000 0.927 375 K CB 0.697 32.844 32.500 -0.588 0.000 0.956 375 K HN 0.649 nan 8.250 nan 0.000 0.495 376 A N 2.499 125.342 122.820 0.039 0.000 2.337 376 A HA 0.539 4.859 4.320 0.000 0.000 0.329 376 A C -1.151 176.398 177.584 -0.058 0.000 1.146 376 A CA -0.746 51.159 52.037 -0.220 0.000 0.800 376 A CB 0.652 19.557 19.000 -0.158 0.000 1.220 376 A HN 0.682 nan 8.150 nan 0.000 0.472 377 L N 3.284 124.386 121.223 -0.202 0.000 2.349 377 L HA 0.703 5.043 4.340 0.000 0.000 0.278 377 L C -1.477 175.334 176.870 -0.098 0.000 0.996 377 L CA -0.598 54.185 54.840 -0.095 0.000 0.825 377 L CB 1.720 43.714 42.059 -0.109 0.000 1.243 377 L HN 0.441 nan 8.230 nan 0.000 0.412 378 V N 3.970 123.864 119.914 -0.032 0.000 2.448 378 V HA 0.540 4.660 4.120 0.000 0.000 0.295 378 V C 0.635 176.754 176.094 0.041 0.000 1.025 378 V CA -0.307 62.006 62.300 0.022 0.000 0.859 378 V CB 1.520 33.330 31.823 -0.021 0.000 0.988 378 V HN 0.874 nan 8.190 nan 0.000 0.431 379 G N 2.751 111.566 108.800 0.025 0.000 4.873 379 G HA2 0.186 4.146 3.960 0.000 0.000 0.314 379 G HA3 0.186 4.146 3.960 0.000 0.000 0.314 379 G C 0.648 175.480 174.900 -0.112 0.000 1.426 379 G CA -0.249 44.814 45.100 -0.062 0.000 1.136 379 G HN 0.952 nan 8.290 nan 0.000 0.589 380 H N -1.234 117.714 119.070 -0.204 0.000 2.556 380 H HA 0.105 4.661 4.556 0.000 0.000 0.268 380 H C 0.669 175.934 175.328 -0.105 0.000 0.996 380 H CA 0.147 56.048 56.048 -0.245 0.000 1.157 380 H CB 0.079 29.640 29.762 -0.335 0.000 1.355 380 H HN 0.221 nan 8.280 nan 0.000 0.597 381 S N 1.386 116.859 115.700 -0.378 0.000 2.466 381 S HA 0.107 4.578 4.470 0.000 0.000 0.286 381 S C 0.516 175.127 174.600 0.019 0.000 1.221 381 S CA -0.324 57.767 58.200 -0.182 0.000 1.091 381 S CB -0.257 62.924 63.200 -0.032 0.000 0.956 381 S HN 0.670 nan 8.310 nan 0.000 0.501 382 R N 1.712 122.183 120.500 -0.048 0.000 3.878 382 R HA -0.142 4.198 4.340 0.000 0.000 0.330 382 R C -0.794 175.476 176.300 -0.050 0.000 1.186 382 R CA 0.941 56.989 56.100 -0.086 0.000 0.885 382 R CB -1.776 28.378 30.300 -0.243 0.000 1.377 382 R HN 0.581 nan 8.270 nan 0.000 0.523 383 K N 0.688 121.076 120.400 -0.022 0.000 2.296 383 K HA 0.184 4.504 4.320 0.000 0.000 0.257 383 K C -1.829 174.774 176.600 0.005 0.000 1.088 383 K CA -1.930 54.356 56.287 -0.001 0.000 0.980 383 K CB 1.209 33.718 32.500 0.014 0.000 1.430 383 K HN -0.196 nan 8.250 nan 0.000 0.441 384 P HA -0.303 nan 4.420 nan 0.000 0.218 384 P C 1.080 178.386 177.300 0.010 0.000 1.146 384 P CA 1.406 64.506 63.100 0.000 0.000 0.820 384 P CB 0.248 31.946 31.700 -0.004 0.000 0.778 385 S N -1.384 114.329 115.700 0.023 0.000 2.335 385 S HA -0.123 4.347 4.470 0.000 0.000 0.217 385 S C 1.988 176.613 174.600 0.042 0.000 1.032 385 S CA 1.507 59.725 58.200 0.030 0.000 0.985 385 S CB -1.766 61.460 63.200 0.043 0.000 0.896 385 S HN -0.013 nan 8.310 nan 0.000 0.445 386 V N 2.145 122.100 119.914 0.068 0.000 2.370 386 V HA -0.157 3.963 4.120 0.000 0.000 0.252 386 V C 2.530 178.612 176.094 -0.021 0.000 1.068 386 V CA 1.528 63.847 62.300 0.033 0.000 1.061 386 V CB -1.119 30.638 31.823 -0.111 0.000 0.656 386 V HN 0.314 nan 8.190 nan 0.000 0.455 387 L N 0.149 121.367 121.223 -0.008 0.000 2.095 387 L HA 0.275 4.615 4.340 0.000 0.000 0.204 387 L C 1.807 178.675 176.870 -0.003 0.000 1.080 387 L CA 1.850 56.686 54.840 -0.007 0.000 0.759 387 L CB -1.412 40.650 42.059 0.004 0.000 0.914 387 L HN 0.612 nan 8.230 nan 0.000 0.439 388 G N -0.421 108.380 108.800 0.002 0.000 2.270 388 G HA2 -0.184 3.776 3.960 0.000 0.000 0.224 388 G HA3 -0.184 3.776 3.960 0.000 0.000 0.224 388 G C -0.274 174.627 174.900 0.001 0.000 1.079 388 G CA 0.080 45.182 45.100 0.003 0.000 0.807 388 G HN 0.213 nan 8.290 nan 0.000 0.492 389 L N 0.254 121.477 121.223 -0.000 0.000 2.301 389 L HA 0.801 5.141 4.340 0.000 0.000 0.264 389 L C 1.210 178.078 176.870 -0.002 0.000 1.016 389 L CA -0.701 54.138 54.840 -0.002 0.000 0.821 389 L CB 1.733 43.789 42.059 -0.005 0.000 1.346 389 L HN 0.331 nan 8.230 nan 0.000 0.429 390 T N -2.887 111.665 114.554 -0.003 0.000 2.900 390 T HA 0.135 4.485 4.350 0.000 0.000 0.307 390 T C 0.817 175.514 174.700 -0.005 0.000 1.065 390 T CA -0.560 61.538 62.100 -0.003 0.000 1.105 390 T CB 0.596 69.462 68.868 -0.003 0.000 0.979 390 T HN 0.558 nan 8.240 nan 0.000 0.544 391 K N 0.818 121.216 120.400 -0.004 0.000 2.281 391 K HA -0.133 4.187 4.320 0.000 0.000 0.203 391 K C 1.308 177.903 176.600 -0.008 0.000 1.046 391 K CA 1.515 57.799 56.287 -0.005 0.000 0.938 391 K CB -0.210 32.289 32.500 -0.002 0.000 0.737 391 K HN 0.622 nan 8.250 nan 0.000 0.458 392 D N 0.749 121.144 120.400 -0.008 0.000 2.219 392 D HA -0.059 4.582 4.640 0.000 0.000 0.205 392 D C 0.461 176.753 176.300 -0.013 0.000 0.970 392 D CA 0.569 54.563 54.000 -0.009 0.000 0.851 392 D CB -0.144 40.651 40.800 -0.008 0.000 0.943 392 D HN -0.114 nan 8.370 nan 0.000 0.488 393 S N 1.317 117.009 115.700 -0.014 0.000 2.561 393 S HA -0.038 4.432 4.470 0.000 0.000 0.294 393 S C 0.619 175.205 174.600 -0.024 0.000 1.294 393 S CA -0.358 57.832 58.200 -0.018 0.000 1.055 393 S CB 0.122 63.312 63.200 -0.018 0.000 0.819 393 S HN 0.346 nan 8.310 nan 0.000 0.503 394 N N 2.525 121.211 118.700 -0.023 0.000 2.366 394 N HA 0.071 4.811 4.740 0.000 0.000 0.277 394 N C 1.099 176.588 175.510 -0.036 0.000 1.275 394 N CA -0.650 52.384 53.050 -0.027 0.000 0.964 394 N CB 0.089 38.563 38.487 -0.022 0.000 1.167 394 N HN 0.431 nan 8.380 nan 0.000 0.568 395 L N 0.607 121.806 121.223 -0.040 0.000 2.017 395 L HA -0.026 4.314 4.340 0.000 0.000 0.208 395 L C 2.518 179.362 176.870 -0.043 0.000 1.073 395 L CA 2.325 57.134 54.840 -0.052 0.000 0.745 395 L CB -1.347 40.682 42.059 -0.049 0.000 0.894 395 L HN 0.780 nan 8.230 nan 0.000 0.432 396 A N -1.983 120.818 122.820 -0.031 0.000 1.933 396 A HA -0.177 4.143 4.320 0.000 0.000 0.218 396 A C 2.245 179.816 177.584 -0.022 0.000 1.175 396 A CA 2.156 54.179 52.037 -0.024 0.000 0.628 396 A CB -1.079 17.910 19.000 -0.018 0.000 0.814 396 A HN 0.510 nan 8.150 nan 0.000 0.444 397 T N 0.516 115.057 114.554 -0.022 0.000 2.821 397 T HA -0.040 4.311 4.350 0.000 0.000 0.267 397 T C 1.795 176.482 174.700 -0.021 0.000 1.046 397 T CA 1.364 63.453 62.100 -0.019 0.000 1.139 397 T CB -0.374 68.484 68.868 -0.017 0.000 0.871 397 T HN 0.381 nan 8.240 nan 0.000 0.454 398 L N 0.962 122.165 121.223 -0.032 0.000 2.012 398 L HA -0.134 4.206 4.340 0.000 0.000 0.210 398 L C 2.542 179.392 176.870 -0.034 0.000 1.073 398 L CA 1.234 56.050 54.840 -0.040 0.000 0.748 398 L CB -0.628 41.389 42.059 -0.069 0.000 0.891 398 L HN 0.165 nan 8.230 nan 0.000 0.431 399 D N -0.113 120.266 120.400 -0.035 0.000 2.078 399 D HA -0.184 4.456 4.640 0.000 0.000 0.193 399 D C 2.271 178.565 176.300 -0.009 0.000 0.990 399 D CA 1.150 55.135 54.000 -0.024 0.000 0.827 399 D CB -0.178 40.609 40.800 -0.023 0.000 0.975 399 D HN 0.158 nan 8.370 nan 0.000 0.451 400 R N 0.520 121.015 120.500 -0.008 0.000 2.117 400 R HA -0.149 4.191 4.340 0.000 0.000 0.243 400 R C 2.139 178.442 176.300 0.004 0.000 1.143 400 R CA 1.536 57.634 56.100 -0.003 0.000 0.968 400 R CB -0.120 30.177 30.300 -0.005 0.000 0.863 400 R HN 0.122 nan 8.270 nan 0.000 0.444 401 A N -0.532 122.290 122.820 0.004 0.000 1.897 401 A HA -0.103 4.217 4.320 0.000 0.000 0.215 401 A C 2.120 179.728 177.584 0.039 0.000 1.181 401 A CA 1.814 53.858 52.037 0.012 0.000 0.620 401 A CB -0.735 18.268 19.000 0.006 0.000 0.821 401 A HN 0.385 nan 8.150 nan 0.000 0.443 402 T N -0.484 114.096 114.554 0.043 0.000 2.635 402 T HA -0.214 4.136 4.350 0.000 0.000 0.267 402 T C 2.088 176.857 174.700 0.115 0.000 1.040 402 T CA 1.783 63.936 62.100 0.089 0.000 1.156 402 T CB -0.260 68.597 68.868 -0.017 0.000 0.863 402 T HN 0.557 nan 8.240 nan 0.000 0.430 403 R N 0.847 121.377 120.500 0.051 0.000 2.073 403 R HA -0.108 4.232 4.340 0.000 0.000 0.234 403 R C 2.398 178.719 176.300 0.035 0.000 1.134 403 R CA 1.700 57.824 56.100 0.040 0.000 0.952 403 R CB -0.101 30.208 30.300 0.015 0.000 0.850 403 R HN 0.520 nan 8.270 nan 0.000 0.433 404 E N 0.145 120.357 120.200 0.021 0.000 2.106 404 E HA -0.199 4.152 4.350 0.000 0.000 0.192 404 E C 1.877 178.470 176.600 -0.010 0.000 0.984 404 E CA 0.954 57.356 56.400 0.004 0.000 0.806 404 E CB -0.085 29.614 29.700 -0.001 0.000 0.750 404 E HN 0.208 nan 8.360 nan 0.000 0.458 405 L N 0.684 121.901 121.223 -0.010 0.000 2.291 405 L HA -0.027 4.314 4.340 0.000 0.000 0.214 405 L C 1.980 178.769 176.870 -0.135 0.000 1.120 405 L CA 1.389 56.178 54.840 -0.084 0.000 0.799 405 L CB -0.124 41.866 42.059 -0.115 0.000 0.925 405 L HN -0.120 nan 8.230 nan 0.000 0.446 406 S N -0.445 115.261 115.700 0.011 0.000 2.402 406 S HA -0.080 4.390 4.470 0.000 0.000 0.229 406 S C 1.952 176.540 174.600 -0.020 0.000 1.021 406 S CA 0.823 59.047 58.200 0.041 0.000 0.974 406 S CB -0.229 63.054 63.200 0.137 0.000 0.800 406 S HN 0.486 nan 8.310 nan 0.000 0.484 407 R N 1.346 121.835 120.500 -0.020 0.000 2.115 407 R HA 0.024 4.364 4.340 0.000 0.000 0.226 407 R C 2.359 178.637 176.300 -0.036 0.000 1.100 407 R CA 0.765 56.851 56.100 -0.022 0.000 0.980 407 R CB -0.320 29.971 30.300 -0.015 0.000 0.875 407 R HN 0.386 nan 8.270 nan 0.000 0.445 408 K N 1.481 121.847 120.400 -0.056 0.000 2.026 408 K HA -0.115 4.205 4.320 0.000 0.000 0.208 408 K C 2.109 178.669 176.600 -0.066 0.000 1.048 408 K CA 1.164 57.415 56.287 -0.060 0.000 0.929 408 K CB -0.061 32.393 32.500 -0.076 0.000 0.713 408 K HN 0.086 nan 8.250 nan 0.000 0.439 409 L N 0.786 121.948 121.223 -0.102 0.000 2.093 409 L HA -0.120 4.220 4.340 0.000 0.000 0.208 409 L C 2.356 179.200 176.870 -0.044 0.000 1.085 409 L CA 1.235 56.020 54.840 -0.092 0.000 0.755 409 L CB -0.382 41.586 42.059 -0.152 0.000 0.904 409 L HN 0.233 nan 8.230 nan 0.000 0.435 410 E N 0.353 120.533 120.200 -0.034 0.000 2.085 410 E HA -0.230 4.120 4.350 0.000 0.000 0.194 410 E C 2.136 178.731 176.600 -0.009 0.000 0.994 410 E CA 1.151 57.542 56.400 -0.014 0.000 0.801 410 E CB 0.015 29.708 29.700 -0.011 0.000 0.743 410 E HN 0.368 nan 8.360 nan 0.000 0.453 411 K N 0.237 120.629 120.400 -0.013 0.000 2.296 411 K HA 0.000 4.320 4.320 0.000 0.000 0.200 411 K C 1.703 178.300 176.600 -0.004 0.000 1.048 411 K CA 0.452 56.736 56.287 -0.007 0.000 0.966 411 K CB 0.169 32.663 32.500 -0.009 0.000 0.754 411 K HN 0.167 nan 8.250 nan 0.000 0.466 412 L N 0.907 122.125 121.223 -0.009 0.000 2.612 412 L HA -0.006 4.334 4.340 0.000 0.000 0.230 412 L C -0.491 176.384 176.870 0.008 0.000 1.140 412 L CA 0.042 54.881 54.840 -0.001 0.000 0.896 412 L CB -0.177 41.877 42.059 -0.008 0.000 1.065 412 L HN 0.164 nan 8.230 nan 0.000 0.447 413 D N 0.470 120.875 120.400 0.008 0.000 2.751 413 D HA -0.189 4.451 4.640 0.000 0.000 0.233 413 D C 0.059 176.374 176.300 0.025 0.000 1.149 413 D CA 0.740 54.750 54.000 0.018 0.000 0.682 413 D CB -1.060 39.754 40.800 0.023 0.000 1.068 413 D HN 0.077 nan 8.370 nan 0.000 0.429 414 I N 0.716 121.295 120.570 0.016 0.000 2.815 414 I HA -0.078 4.092 4.170 0.000 0.000 0.291 414 I C 1.756 177.897 176.117 0.041 0.000 1.209 414 I CA 0.531 61.845 61.300 0.023 0.000 1.431 414 I CB 0.434 38.432 38.000 -0.003 0.000 1.351 414 I HN -0.055 nan 8.210 nan 0.000 0.585 415 D N 4.445 124.889 120.400 0.074 0.000 2.137 415 D HA 0.109 4.749 4.640 0.000 0.000 0.202 415 D C 0.081 176.455 176.300 0.123 0.000 0.970 415 D CA 1.266 55.338 54.000 0.121 0.000 0.837 415 D CB 0.128 41.041 40.800 0.189 0.000 0.981 415 D HN 0.333 nan 8.370 nan 0.000 0.475 416 I N 1.110 121.740 120.570 0.099 0.000 2.533 416 I HA 0.311 4.481 4.170 0.000 0.000 0.290 416 I C -0.985 175.132 176.117 0.001 0.000 1.056 416 I CA -1.000 60.314 61.300 0.024 0.000 1.057 416 I CB 2.554 40.526 38.000 -0.048 0.000 1.240 416 I HN -0.069 nan 8.210 nan 0.000 0.423 417 I N 3.127 123.697 120.570 0.000 0.000 2.433 417 I HA 0.605 4.775 4.170 0.000 0.000 0.292 417 I C -0.685 175.412 176.117 -0.032 0.000 1.001 417 I CA -0.686 60.630 61.300 0.026 0.000 1.119 417 I CB 1.793 39.858 38.000 0.108 0.000 1.289 417 I HN 0.633 nan 8.210 nan 0.000 0.438 418 R N 6.813 127.266 120.500 -0.077 0.000 2.215 418 R HA 0.696 5.036 4.340 0.000 0.000 0.336 418 R C -1.242 174.900 176.300 -0.262 0.000 0.996 418 R CA -0.452 55.553 56.100 -0.158 0.000 0.847 418 R CB 1.401 31.608 30.300 -0.154 0.000 1.127 418 R HN 0.770 nan 8.270 nan 0.000 0.465 419 V N 0.980 120.736 119.914 -0.262 0.000 3.007 419 V HA 0.380 4.500 4.120 0.000 0.000 0.311 419 V C -0.001 175.928 176.094 -0.275 0.000 1.120 419 V CA -0.816 61.313 62.300 -0.284 0.000 0.980 419 V CB 1.979 33.689 31.823 -0.189 0.000 1.033 419 V HN 0.825 nan 8.190 nan 0.000 0.429 420 H N 0.689 119.682 119.070 -0.128 0.000 2.436 420 H HA 0.392 4.948 4.556 0.000 0.000 0.294 420 H C 0.508 175.797 175.328 -0.066 0.000 1.048 420 H CA 1.440 57.435 56.048 -0.088 0.000 1.353 420 H CB 0.326 30.038 29.762 -0.083 0.000 1.414 420 H HN 0.626 nan 8.280 nan 0.000 0.536 421 K N -0.140 120.286 120.400 0.043 0.000 2.508 421 K HA 0.477 4.797 4.320 0.000 0.000 0.260 421 K C -1.295 175.302 176.600 -0.006 0.000 0.949 421 K CA -0.400 55.897 56.287 0.017 0.000 0.834 421 K CB 2.112 34.623 32.500 0.019 0.000 1.365 421 K HN -0.071 nan 8.250 nan 0.000 0.437 422 I N 0.000 120.565 120.570 -0.008 0.000 2.984 422 I HA 0.000 4.170 4.170 0.000 0.000 0.288 422 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 422 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 422 I HN 0.000 nan 8.210 nan 0.000 0.494