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 3lm4_1_A DATA FIRST_RESID 3 DATA SEQUENCE DARFDIAHLA RAELFSPKPQ ETLDFFTKFL GXYVTHREGQ SVYLRGYEDP DATA SEQUENCE YPWSLKITEA PEAGXGHAAX RTSSPEALER RAKSLTDGNV DGTWSEDQFG DATA SEQUENCE YGKTFEYQSP DGHNLQLLWE AEKYVAPPEL RSKILTRPSK KPLQGIPVKR DATA SEQUENCE IDHLNLXSSD VTAVKDSFER HLGFRTTERV VDGNVEIGAW XSSNLLGHEV DATA SEQUENCE ACXRDXTGGH GKLHHLAFFY GTGQHNIDAV EXFRDYDIQI EAGPDKHGIT DATA SEQUENCE QSQFLYVFEP GGNRIELFGE AGYLHLDPDA ETKTWQXSDI DTGLAVGGAK DATA SEQUENCE LPWESYFTYG TPSPLSLDQH IEKYA 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.290 176.300 -0.017 0.000 2.045 3 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 3 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 4 A N 0.026 122.827 122.820 -0.033 0.000 2.235 4 A HA 0.278 4.598 4.320 -0.000 0.000 0.208 4 A C 1.945 179.476 177.584 -0.089 0.000 1.172 4 A CA 1.771 53.793 52.037 -0.025 0.000 0.786 4 A CB -0.658 18.343 19.000 0.003 0.000 0.804 4 A HN 0.471 nan 8.150 nan 0.000 0.479 5 R N -0.874 119.493 120.500 -0.222 0.000 2.153 5 R HA -0.202 4.137 4.340 -0.000 0.000 0.252 5 R C 0.278 176.217 176.300 -0.603 0.000 1.158 5 R CA 2.134 57.939 56.100 -0.491 0.000 0.975 5 R CB -0.285 29.539 30.300 -0.793 0.000 0.871 5 R HN 0.497 nan 8.270 nan 0.000 0.450 6 F N -0.351 119.589 119.950 -0.017 0.000 2.654 6 F HA 0.226 4.753 4.527 -0.000 0.000 0.303 6 F C 0.890 176.685 175.800 -0.008 0.000 1.099 6 F CA -0.501 57.486 58.000 -0.022 0.000 1.270 6 F CB 0.599 39.590 39.000 -0.014 0.000 1.024 6 F HN -0.085 nan 8.300 nan 0.000 0.548 7 D N 0.467 120.929 120.400 0.103 0.000 2.219 7 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 7 D C 0.831 177.198 176.300 0.111 0.000 0.970 7 D CA 1.164 55.219 54.000 0.092 0.000 0.851 7 D CB 0.351 41.186 40.800 0.058 0.000 0.943 7 D HN 0.015 nan 8.370 nan 0.000 0.488 8 I N 0.554 121.180 120.570 0.094 0.000 2.336 8 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 8 I C 1.130 177.309 176.117 0.104 0.000 0.991 8 I CA -0.561 60.815 61.300 0.126 0.000 1.227 8 I CB 1.300 39.408 38.000 0.180 0.000 1.366 8 I HN -0.181 nan 8.210 nan 0.000 0.466 9 A N 6.399 129.331 122.820 0.188 0.000 1.861 9 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 9 A C 0.595 178.349 177.584 0.284 0.000 1.199 9 A CA 1.295 53.477 52.037 0.241 0.000 0.613 9 A CB -0.107 19.113 19.000 0.366 0.000 0.846 9 A HN 0.919 nan 8.150 nan 0.000 0.446 10 H N -4.805 114.328 119.070 0.105 0.000 2.876 10 H HA 0.534 5.090 4.556 -0.000 0.000 0.284 10 H C -1.182 174.217 175.328 0.119 0.000 1.445 10 H CA -0.993 55.105 56.048 0.082 0.000 1.141 10 H CB 0.259 30.043 29.762 0.036 0.000 1.816 10 H HN 0.278 nan 8.280 nan 0.000 0.511 11 L N 1.742 122.957 121.223 -0.013 0.000 2.325 11 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 11 L C 0.876 177.627 176.870 -0.198 0.000 1.089 11 L CA 0.623 55.416 54.840 -0.079 0.000 0.836 11 L CB 0.202 42.255 42.059 -0.010 0.000 1.184 11 L HN 0.847 nan 8.230 nan 0.000 0.444 12 A N 6.538 129.197 122.820 -0.267 0.000 1.903 12 A HA 0.194 4.514 4.320 -0.000 0.000 0.213 12 A C 0.967 178.514 177.584 -0.060 0.000 1.185 12 A CA 1.080 53.047 52.037 -0.117 0.000 0.628 12 A CB -0.017 18.940 19.000 -0.072 0.000 0.830 12 A HN 0.802 nan 8.150 nan 0.000 0.446 13 R N -2.997 117.402 120.500 -0.170 0.000 2.756 13 R HA 0.710 5.050 4.340 -0.000 0.000 0.273 13 R C -1.551 174.639 176.300 -0.184 0.000 1.030 13 R CA -0.232 55.762 56.100 -0.178 0.000 0.887 13 R CB 0.534 30.554 30.300 -0.466 0.000 1.274 13 R HN 0.722 nan 8.270 nan 0.000 0.461 14 A N 0.439 123.183 122.820 -0.126 0.000 2.589 14 A HA 0.498 4.817 4.320 -0.000 0.000 0.296 14 A C -1.677 175.775 177.584 -0.220 0.000 1.062 14 A CA -0.684 51.195 52.037 -0.263 0.000 0.686 14 A CB 2.173 21.051 19.000 -0.203 0.000 1.282 14 A HN 0.773 nan 8.150 nan 0.000 0.404 15 E N 1.773 121.699 120.200 -0.457 0.000 2.187 15 E HA 0.655 5.005 4.350 -0.000 0.000 0.268 15 E C -1.603 174.757 176.600 -0.400 0.000 0.896 15 E CA -0.490 55.689 56.400 -0.368 0.000 0.766 15 E CB 1.097 30.575 29.700 -0.371 0.000 1.142 15 E HN 0.615 nan 8.360 nan 0.000 0.408 16 L N 4.503 125.552 121.223 -0.290 0.000 2.329 16 L HA 0.475 4.815 4.340 -0.000 0.000 0.279 16 L C -0.745 176.033 176.870 -0.154 0.000 1.014 16 L CA -0.961 53.754 54.840 -0.208 0.000 0.814 16 L CB 0.908 42.952 42.059 -0.024 0.000 1.257 16 L HN 0.564 nan 8.230 nan 0.000 0.424 17 F N 1.168 121.112 119.950 -0.010 0.000 2.379 17 F HA 0.545 5.071 4.527 -0.000 0.000 0.332 17 F C 0.549 176.349 175.800 0.001 0.000 1.096 17 F CA -0.557 57.435 58.000 -0.014 0.000 1.105 17 F CB 1.850 40.837 39.000 -0.021 0.000 1.189 17 F HN 0.298 nan 8.300 nan 0.000 0.515 18 S N 2.988 118.816 115.700 0.214 0.000 2.566 18 S HA 0.475 4.945 4.470 -0.000 0.000 0.273 18 S C -2.508 172.132 174.600 0.067 0.000 1.157 18 S CA -1.193 57.077 58.200 0.117 0.000 0.938 18 S CB 1.913 65.177 63.200 0.106 0.000 1.087 18 S HN 0.221 nan 8.310 nan 0.000 0.474 19 P HA 0.180 nan 4.420 nan 0.000 0.236 19 P C -0.464 176.846 177.300 0.016 0.000 1.177 19 P CA 0.656 63.763 63.100 0.013 0.000 0.773 19 P CB 0.093 31.795 31.700 0.004 0.000 0.878 20 K N -0.160 120.257 120.400 0.028 0.000 2.877 20 K HA 0.202 4.522 4.320 -0.000 0.000 0.176 20 K C -1.974 174.653 176.600 0.044 0.000 1.075 20 K CA -1.539 54.766 56.287 0.029 0.000 0.939 20 K CB 1.124 33.639 32.500 0.026 0.000 1.237 20 K HN 0.024 nan 8.250 nan 0.000 0.607 21 P HA -0.260 nan 4.420 nan 0.000 0.216 21 P C 1.251 178.585 177.300 0.058 0.000 1.150 21 P CA 1.428 64.560 63.100 0.053 0.000 0.843 21 P CB 0.568 32.289 31.700 0.034 0.000 0.787 22 Q N 0.658 120.484 119.800 0.043 0.000 2.123 22 Q HA -0.128 4.212 4.340 -0.000 0.000 0.199 22 Q C 2.210 178.243 176.000 0.056 0.000 0.966 22 Q CA 1.642 57.469 55.803 0.041 0.000 0.845 22 Q CB -0.689 28.065 28.738 0.026 0.000 0.907 22 Q HN 0.325 nan 8.270 nan 0.000 0.439 23 E N -1.052 119.184 120.200 0.060 0.000 2.106 23 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 23 E C 1.825 178.492 176.600 0.112 0.000 0.984 23 E CA 1.463 57.909 56.400 0.076 0.000 0.806 23 E CB 0.005 29.745 29.700 0.066 0.000 0.750 23 E HN 0.348 nan 8.360 nan 0.000 0.458 24 T N 1.816 116.438 114.554 0.112 0.000 2.777 24 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 24 T C 1.851 176.732 174.700 0.301 0.000 1.040 24 T CA 0.727 62.929 62.100 0.170 0.000 1.141 24 T CB -0.194 68.782 68.868 0.181 0.000 0.868 24 T HN 0.038 nan 8.240 nan 0.000 0.444 25 L N 1.787 123.139 121.223 0.215 0.000 2.046 25 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 25 L C 1.769 178.730 176.870 0.152 0.000 1.077 25 L CA 1.883 56.844 54.840 0.201 0.000 0.747 25 L CB -0.759 41.360 42.059 0.099 0.000 0.896 25 L HN 0.079 nan 8.230 nan 0.000 0.432 26 D N -0.951 119.497 120.400 0.079 0.000 2.144 26 D HA -0.233 4.407 4.640 -0.000 0.000 0.199 26 D C 2.011 178.249 176.300 -0.102 0.000 0.984 26 D CA 1.451 55.427 54.000 -0.041 0.000 0.834 26 D CB -0.290 40.469 40.800 -0.068 0.000 0.955 26 D HN 0.438 nan 8.370 nan 0.000 0.465 27 F N 0.743 120.627 119.950 -0.109 0.000 2.069 27 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 27 F C 1.955 177.665 175.800 -0.150 0.000 1.113 27 F CA 1.375 59.333 58.000 -0.070 0.000 1.214 27 F CB -0.385 38.516 39.000 -0.164 0.000 0.978 27 F HN -0.183 nan 8.300 nan 0.000 0.474 28 F N 0.461 120.493 119.950 0.137 0.000 2.407 28 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 28 F C 2.584 178.302 175.800 -0.137 0.000 1.097 28 F CA 1.499 59.468 58.000 -0.052 0.000 1.422 28 F CB -1.068 37.942 39.000 0.016 0.000 1.067 28 F HN 0.144 nan 8.300 nan 0.000 0.539 29 T N -3.079 111.483 114.554 0.012 0.000 2.988 29 T HA 0.025 4.375 4.350 -0.000 0.000 0.240 29 T C 1.891 176.477 174.700 -0.190 0.000 1.014 29 T CA 0.331 62.388 62.100 -0.072 0.000 1.155 29 T CB -0.269 68.572 68.868 -0.046 0.000 0.872 29 T HN 0.067 nan 8.240 nan 0.000 0.440 30 K N 0.141 120.351 120.400 -0.317 0.000 2.155 30 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 30 K C 1.699 177.995 176.600 -0.507 0.000 1.052 30 K CA 1.147 57.146 56.287 -0.479 0.000 0.948 30 K CB -0.138 31.942 32.500 -0.700 0.000 0.728 30 K HN 0.315 nan 8.250 nan 0.000 0.448 31 F N -0.028 119.754 119.950 -0.280 0.000 2.453 31 F HA 0.150 4.677 4.527 -0.000 0.000 0.284 31 F C 1.641 177.243 175.800 -0.330 0.000 1.065 31 F CA 0.317 58.101 58.000 -0.360 0.000 1.411 31 F CB -0.088 38.676 39.000 -0.393 0.000 1.131 31 F HN -0.177 nan 8.300 nan 0.000 0.582 32 L N -0.329 120.803 121.223 -0.152 0.000 2.628 32 L HA 0.360 4.700 4.340 -0.000 0.000 0.229 32 L C 1.123 177.964 176.870 -0.049 0.000 1.137 32 L CA 0.164 54.946 54.840 -0.097 0.000 0.909 32 L CB -1.107 40.855 42.059 -0.163 0.000 1.137 32 L HN 0.269 nan 8.230 nan 0.000 0.470 36 V N 2.751 122.810 119.914 0.242 0.000 2.406 36 V HA 0.293 4.412 4.120 -0.000 0.000 0.272 36 V C 0.611 176.828 176.094 0.205 0.000 1.043 36 V CA 0.585 62.995 62.300 0.183 0.000 0.915 36 V CB 1.220 33.115 31.823 0.120 0.000 0.988 36 V HN 0.991 nan 8.190 nan 0.000 0.466 37 T N 0.267 114.962 114.554 0.235 0.000 3.010 37 T HA 0.269 4.618 4.350 -0.000 0.000 0.257 37 T C 0.189 174.999 174.700 0.183 0.000 1.020 37 T CA 0.126 62.388 62.100 0.270 0.000 0.938 37 T CB -0.009 69.092 68.868 0.388 0.000 1.049 37 T HN 0.685 nan 8.240 nan 0.000 0.522 38 H N 0.175 119.215 119.070 -0.051 0.000 3.060 38 H HA 0.629 5.185 4.556 -0.000 0.000 0.330 38 H C -1.716 173.576 175.328 -0.060 0.000 1.305 38 H CA -0.850 54.997 56.048 -0.334 0.000 1.209 38 H CB 1.408 30.497 29.762 -1.122 0.000 1.913 38 H HN 0.110 nan 8.280 nan 0.000 0.534 39 R N 2.297 122.389 120.500 -0.681 0.000 2.574 39 R HA 0.442 4.782 4.340 -0.000 0.000 0.288 39 R C -1.422 174.550 176.300 -0.546 0.000 1.004 39 R CA -0.943 54.938 56.100 -0.365 0.000 0.895 39 R CB 2.305 32.483 30.300 -0.203 0.000 1.191 39 R HN 0.600 nan 8.270 nan 0.000 0.444 40 E N 2.380 122.458 120.200 -0.203 0.000 2.347 40 E HA 0.293 4.643 4.350 -0.000 0.000 0.285 40 E C 0.204 176.807 176.600 0.004 0.000 0.925 40 E CA 0.255 56.592 56.400 -0.104 0.000 0.779 40 E CB 1.623 31.317 29.700 -0.009 0.000 1.233 40 E HN 0.613 nan 8.360 nan 0.000 0.414 41 G N 4.730 113.527 108.800 -0.006 0.000 2.651 41 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.315 41 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.315 41 G C 0.317 175.214 174.900 -0.004 0.000 1.258 41 G CA 0.821 45.926 45.100 0.007 0.000 1.002 41 G HN 0.541 nan 8.290 nan 0.000 0.551 42 Q N 1.148 120.950 119.800 0.004 0.000 2.211 42 Q HA 0.467 4.807 4.340 -0.000 0.000 0.231 42 Q C 0.307 176.294 176.000 -0.021 0.000 0.865 42 Q CA 0.464 56.264 55.803 -0.006 0.000 0.997 42 Q CB 0.619 29.358 28.738 0.001 0.000 1.101 42 Q HN 0.420 nan 8.270 nan 0.000 0.468 43 S N -0.463 115.212 115.700 -0.043 0.000 2.568 43 S HA 0.758 5.228 4.470 -0.000 0.000 0.293 43 S C -0.462 174.041 174.600 -0.162 0.000 1.089 43 S CA -0.652 57.461 58.200 -0.145 0.000 0.945 43 S CB 2.494 65.547 63.200 -0.245 0.000 1.077 43 S HN -0.031 nan 8.310 nan 0.000 0.485 44 V N 2.066 121.814 119.914 -0.276 0.000 2.789 44 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 44 V C -1.738 174.158 176.094 -0.329 0.000 1.073 44 V CA -0.735 61.475 62.300 -0.150 0.000 0.921 44 V CB 1.465 33.250 31.823 -0.063 0.000 1.009 44 V HN 0.900 nan 8.190 nan 0.000 0.426 45 Y N 4.407 124.628 120.300 -0.132 0.000 2.352 45 Y HA 0.814 5.363 4.550 -0.000 0.000 0.339 45 Y C -0.320 175.617 175.900 0.062 0.000 0.992 45 Y CA -0.801 57.218 58.100 -0.137 0.000 1.100 45 Y CB 1.766 40.090 38.460 -0.228 0.000 1.192 45 Y HN 0.428 nan 8.280 nan 0.000 0.458 46 L N 3.487 124.861 121.223 0.251 0.000 2.327 46 L HA 0.756 5.096 4.340 -0.000 0.000 0.258 46 L C -0.837 176.208 176.870 0.291 0.000 1.024 46 L CA -1.075 53.903 54.840 0.229 0.000 0.825 46 L CB 2.393 44.508 42.059 0.094 0.000 1.386 46 L HN 0.663 nan 8.230 nan 0.000 0.417 47 R N -0.600 120.033 120.500 0.221 0.000 2.668 47 R HA 0.830 5.170 4.340 -0.000 0.000 0.272 47 R C -0.530 175.882 176.300 0.187 0.000 1.019 47 R CA -0.890 55.322 56.100 0.186 0.000 0.894 47 R CB 1.437 31.782 30.300 0.074 0.000 1.228 47 R HN 0.659 nan 8.270 nan 0.000 0.460 48 G N 0.700 109.598 108.800 0.163 0.000 2.572 48 G HA2 0.151 4.111 3.960 -0.000 0.000 0.261 48 G HA3 0.151 4.111 3.960 -0.000 0.000 0.261 48 G C 0.261 175.286 174.900 0.207 0.000 1.197 48 G CA -0.719 44.480 45.100 0.164 0.000 0.870 48 G HN 0.804 nan 8.290 nan 0.000 0.548 49 Y N -2.079 118.360 120.300 0.231 0.000 2.569 49 Y HA 0.144 4.693 4.550 -0.001 0.000 0.293 49 Y C 1.544 177.535 175.900 0.152 0.000 1.144 49 Y CA 1.168 59.429 58.100 0.268 0.000 1.321 49 Y CB 0.156 38.812 38.460 0.327 0.000 0.982 49 Y HN 0.473 nan 8.280 nan 0.000 0.558 50 E N 0.244 120.351 120.200 -0.155 0.000 2.603 50 E HA 0.064 4.413 4.350 -0.000 0.000 0.211 50 E C -0.570 175.963 176.600 -0.111 0.000 0.995 50 E CA -0.231 56.097 56.400 -0.119 0.000 0.990 50 E CB 0.276 29.852 29.700 -0.207 0.000 1.036 50 E HN 0.415 nan 8.360 nan 0.000 0.475 51 D N 2.344 122.695 120.400 -0.081 0.000 2.389 51 D HA 0.016 4.656 4.640 -0.000 0.000 0.247 51 D C -1.237 174.943 176.300 -0.200 0.000 1.128 51 D CA -1.449 52.477 54.000 -0.123 0.000 0.884 51 D CB 1.488 42.267 40.800 -0.034 0.000 1.194 51 D HN 0.017 nan 8.370 nan 0.000 0.441 52 P HA -0.093 nan 4.420 nan 0.000 0.225 52 P C -0.179 176.874 177.300 -0.411 0.000 1.156 52 P CA 0.881 63.672 63.100 -0.516 0.000 0.787 52 P CB 0.379 31.592 31.700 -0.811 0.000 0.802 53 Y N -1.511 118.760 120.300 -0.048 0.000 2.596 53 Y HA 0.412 4.962 4.550 -0.000 0.000 0.326 53 Y C -1.243 174.605 175.900 -0.086 0.000 1.167 53 Y CA -3.258 54.740 58.100 -0.169 0.000 1.246 53 Y CB -1.083 37.132 38.460 -0.409 0.000 1.347 53 Y HN -0.324 nan 8.280 nan 0.000 0.515 54 P HA -0.156 nan 4.420 nan 0.000 0.217 54 P C -0.607 176.929 177.300 0.392 0.000 1.148 54 P CA 1.950 65.170 63.100 0.200 0.000 0.834 54 P CB 0.162 31.827 31.700 -0.058 0.000 0.783 55 W N -3.203 118.229 121.300 0.220 0.000 3.248 55 W HA 0.462 5.122 4.660 -0.001 0.000 0.311 55 W C -0.144 176.576 176.519 0.336 0.000 1.258 55 W CA -0.399 57.127 57.345 0.302 0.000 1.191 55 W CB 0.233 29.977 29.460 0.474 0.000 1.389 55 W HN -0.182 nan 8.180 nan 0.000 0.561 56 S N 0.579 116.559 115.700 0.467 0.000 2.604 56 S HA 0.334 4.803 4.470 -0.000 0.000 0.235 56 S C -0.380 174.444 174.600 0.373 0.000 1.043 56 S CA 0.051 58.413 58.200 0.270 0.000 0.997 56 S CB 0.671 63.993 63.200 0.202 0.000 0.956 56 S HN 0.390 nan 8.310 nan 0.000 0.535 57 L N 1.903 123.441 121.223 0.525 0.000 2.436 57 L HA 0.673 5.013 4.340 -0.000 0.000 0.268 57 L C -1.227 175.750 176.870 0.179 0.000 0.974 57 L CA -0.459 54.560 54.840 0.298 0.000 0.826 57 L CB 2.159 44.244 42.059 0.044 0.000 1.291 57 L HN 0.160 nan 8.230 nan 0.000 0.406 58 K N 5.775 126.148 120.400 -0.045 0.000 2.413 58 K HA 0.603 4.923 4.320 -0.000 0.000 0.257 58 K C -1.502 174.893 176.600 -0.342 0.000 0.946 58 K CA -0.526 55.470 56.287 -0.484 0.000 0.823 58 K CB 1.148 33.186 32.500 -0.770 0.000 1.109 58 K HN 0.719 nan 8.250 nan 0.000 0.427 59 I N 3.653 124.030 120.570 -0.321 0.000 2.321 59 I HA 0.215 4.384 4.170 -0.000 0.000 0.291 59 I C -0.475 175.563 176.117 -0.132 0.000 0.998 59 I CA -0.534 60.673 61.300 -0.156 0.000 1.227 59 I CB 1.975 39.940 38.000 -0.058 0.000 1.368 59 I HN 0.545 nan 8.210 nan 0.000 0.466 60 T N 5.176 119.720 114.554 -0.017 0.000 2.812 60 T HA 0.184 4.533 4.350 -0.000 0.000 0.282 60 T C -0.298 174.497 174.700 0.159 0.000 0.990 60 T CA -0.588 61.559 62.100 0.078 0.000 0.960 60 T CB 1.573 70.555 68.868 0.191 0.000 0.948 60 T HN 0.559 nan 8.240 nan 0.000 0.438 61 E N 1.931 122.174 120.200 0.071 0.000 2.414 61 E HA 0.432 4.782 4.350 -0.000 0.000 0.263 61 E C -0.518 176.084 176.600 0.003 0.000 1.000 61 E CA -0.250 56.175 56.400 0.041 0.000 0.914 61 E CB 0.356 30.062 29.700 0.010 0.000 0.948 61 E HN 0.783 nan 8.360 nan 0.000 0.444 62 A N 4.583 127.383 122.820 -0.033 0.000 2.608 62 A HA 0.398 4.718 4.320 -0.000 0.000 0.292 62 A C -2.467 175.050 177.584 -0.111 0.000 1.066 62 A CA -1.151 50.792 52.037 -0.157 0.000 0.676 62 A CB 1.270 20.031 19.000 -0.399 0.000 1.277 62 A HN 0.540 nan 8.150 nan 0.000 0.413 63 P HA 0.166 nan 4.420 nan 0.000 0.222 63 P C 0.641 177.897 177.300 -0.073 0.000 1.147 63 P CA 2.274 65.319 63.100 -0.092 0.000 0.790 63 P CB 0.288 31.927 31.700 -0.101 0.000 0.780 64 E N -1.257 118.889 120.200 -0.090 0.000 2.433 64 E HA 0.718 5.068 4.350 -0.000 0.000 0.273 64 E C -0.585 176.023 176.600 0.013 0.000 0.950 64 E CA -0.484 55.890 56.400 -0.045 0.000 0.796 64 E CB 0.993 30.657 29.700 -0.060 0.000 1.330 64 E HN 0.053 nan 8.360 nan 0.000 0.455 65 A N -0.832 122.011 122.820 0.040 0.000 2.275 65 A HA 0.991 5.311 4.320 -0.000 0.000 0.282 65 A C 1.110 178.772 177.584 0.130 0.000 1.275 65 A CA 0.547 52.642 52.037 0.096 0.000 0.842 65 A CB 0.119 19.153 19.000 0.056 0.000 1.280 65 A HN 2.443 nan 8.150 nan 0.000 0.508 69 H N -0.735 118.190 119.070 -0.241 0.000 2.894 69 H HA 0.664 5.220 4.556 -0.000 0.000 0.282 69 H C -1.742 173.510 175.328 -0.126 0.000 1.448 69 H CA -0.200 55.758 56.048 -0.150 0.000 1.158 69 H CB 0.933 30.623 29.762 -0.120 0.000 1.818 69 H HN 1.067 nan 8.280 nan 0.000 0.493 70 A N 0.905 123.661 122.820 -0.108 0.000 2.398 70 A HA 0.853 5.173 4.320 -0.000 0.000 0.301 70 A C -0.886 176.703 177.584 0.008 0.000 1.041 70 A CA -0.026 51.924 52.037 -0.145 0.000 0.711 70 A CB 1.646 20.577 19.000 -0.114 0.000 1.240 70 A HN 1.219 nan 8.150 nan 0.000 0.420 74 T N -0.173 114.551 114.554 0.285 0.000 2.754 74 T HA 0.158 4.508 4.350 -0.000 0.000 0.286 74 T C 1.209 176.164 174.700 0.424 0.000 0.997 74 T CA 0.026 62.307 62.100 0.302 0.000 0.982 74 T CB 1.285 70.303 68.868 0.249 0.000 1.027 74 T HN 0.624 nan 8.240 nan 0.000 0.529 75 S N -0.801 115.058 115.700 0.265 0.000 2.593 75 S HA 0.330 4.799 4.470 -0.000 0.000 0.217 75 S C 0.602 175.212 174.600 0.017 0.000 0.966 75 S CA -0.030 58.320 58.200 0.251 0.000 0.914 75 S CB -0.881 62.410 63.200 0.152 0.000 0.776 75 S HN 1.466 nan 8.310 nan 0.000 0.523 76 S N -0.666 114.816 115.700 -0.364 0.000 2.633 76 S HA 0.381 4.851 4.470 -0.000 0.000 0.271 76 S C -2.958 170.989 174.600 -1.089 0.000 1.112 76 S CA -0.810 56.675 58.200 -1.192 0.000 0.828 76 S CB 0.795 63.649 63.200 -0.576 0.000 1.086 76 S HN -0.013 nan 8.310 nan 0.000 0.461 77 P HA -0.027 nan 4.420 nan 0.000 0.219 77 P C 0.914 178.026 177.300 -0.314 0.000 1.150 77 P CA 1.445 64.126 63.100 -0.698 0.000 0.814 77 P CB -0.026 31.328 31.700 -0.578 0.000 0.787 78 E N 0.758 120.776 120.200 -0.304 0.000 2.077 78 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 78 E C 2.349 178.876 176.600 -0.123 0.000 0.989 78 E CA 1.620 57.916 56.400 -0.172 0.000 0.800 78 E CB -1.291 28.318 29.700 -0.151 0.000 0.746 78 E HN 0.203 nan 8.360 nan 0.000 0.452 79 A N 0.652 123.390 122.820 -0.136 0.000 1.933 79 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 79 A C 2.139 179.710 177.584 -0.022 0.000 1.175 79 A CA 1.325 53.327 52.037 -0.059 0.000 0.628 79 A CB -0.611 18.369 19.000 -0.033 0.000 0.814 79 A HN 0.280 nan 8.150 nan 0.000 0.444 80 L N 0.104 121.324 121.223 -0.006 0.000 2.017 80 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 80 L C 2.227 179.121 176.870 0.040 0.000 1.073 80 L CA 2.729 57.611 54.840 0.071 0.000 0.745 80 L CB -0.749 41.421 42.059 0.186 0.000 0.894 80 L HN 0.595 nan 8.230 nan 0.000 0.432 81 E N -0.683 119.526 120.200 0.016 0.000 2.058 81 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 81 E C 2.339 178.903 176.600 -0.060 0.000 0.997 81 E CA 1.259 57.656 56.400 -0.006 0.000 0.801 81 E CB -0.074 29.599 29.700 -0.045 0.000 0.746 81 E HN 0.471 nan 8.360 nan 0.000 0.450 82 R N -0.144 120.319 120.500 -0.061 0.000 2.083 82 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 82 R C 2.499 178.742 176.300 -0.095 0.000 1.137 82 R CA 1.282 57.343 56.100 -0.066 0.000 0.951 82 R CB -0.203 30.071 30.300 -0.043 0.000 0.851 82 R HN 0.090 nan 8.270 nan 0.000 0.434 83 R N 0.398 120.841 120.500 -0.096 0.000 2.081 83 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 83 R C 2.177 178.297 176.300 -0.300 0.000 1.131 83 R CA 1.540 57.557 56.100 -0.137 0.000 0.960 83 R CB -0.952 29.302 30.300 -0.078 0.000 0.856 83 R HN 0.256 nan 8.270 nan 0.000 0.436 84 A N 1.518 124.094 122.820 -0.407 0.000 1.933 84 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 84 A C 2.186 179.430 177.584 -0.567 0.000 1.175 84 A CA 1.263 52.786 52.037 -0.857 0.000 0.628 84 A CB -0.309 18.092 19.000 -0.998 0.000 0.814 84 A HN 0.046 nan 8.150 nan 0.000 0.444 85 K N 0.153 120.373 120.400 -0.299 0.000 2.057 85 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 85 K C 2.394 178.882 176.600 -0.187 0.000 1.049 85 K CA 1.601 57.777 56.287 -0.184 0.000 0.931 85 K CB -0.515 31.919 32.500 -0.110 0.000 0.714 85 K HN 0.440 nan 8.250 nan 0.000 0.440 86 S N 0.716 116.299 115.700 -0.195 0.000 2.359 86 S HA -0.094 4.375 4.470 -0.000 0.000 0.224 86 S C 2.178 176.546 174.600 -0.386 0.000 1.035 86 S CA 1.174 59.274 58.200 -0.167 0.000 1.018 86 S CB -0.181 62.981 63.200 -0.064 0.000 0.876 86 S HN 0.301 nan 8.310 nan 0.000 0.448 87 L N 0.616 121.499 121.223 -0.567 0.000 2.017 87 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 87 L C 2.839 179.489 176.870 -0.367 0.000 1.073 87 L CA 1.753 56.162 54.840 -0.719 0.000 0.745 87 L CB -1.084 40.617 42.059 -0.596 0.000 0.894 87 L HN 0.330 nan 8.230 nan 0.000 0.432 88 T N -1.090 113.328 114.554 -0.227 0.000 2.746 88 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 88 T C 1.417 176.072 174.700 -0.076 0.000 1.039 88 T CA 1.501 63.551 62.100 -0.084 0.000 1.142 88 T CB -0.259 68.584 68.868 -0.041 0.000 0.866 88 T HN 0.294 nan 8.240 nan 0.000 0.444 89 D N 0.830 121.173 120.400 -0.094 0.000 2.264 89 D HA 0.006 4.646 4.640 -0.000 0.000 0.208 89 D C 2.069 178.353 176.300 -0.027 0.000 0.966 89 D CA 0.687 54.658 54.000 -0.048 0.000 0.864 89 D CB -0.501 40.276 40.800 -0.038 0.000 0.933 89 D HN 0.490 nan 8.370 nan 0.000 0.499 90 G N -0.128 108.636 108.800 -0.059 0.000 3.088 90 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.212 90 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.212 90 G C 0.503 175.408 174.900 0.009 0.000 1.173 90 G CA -0.120 44.996 45.100 0.028 0.000 0.779 90 G HN 0.129 nan 8.290 nan 0.000 0.540 91 N N -1.625 117.062 118.700 -0.020 0.000 2.829 91 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 91 N C -0.054 175.452 175.510 -0.007 0.000 1.090 91 N CA 0.619 53.666 53.050 -0.005 0.000 0.781 91 N CB -1.200 37.294 38.487 0.011 0.000 1.124 91 N HN 0.114 nan 8.380 nan 0.000 0.559 92 V N 0.865 120.755 119.914 -0.040 0.000 2.455 92 V HA 0.111 4.230 4.120 -0.000 0.000 0.273 92 V C 0.713 176.805 176.094 -0.004 0.000 1.045 92 V CA -0.566 61.718 62.300 -0.027 0.000 0.976 92 V CB 1.278 33.042 31.823 -0.099 0.000 0.993 92 V HN 0.171 nan 8.190 nan 0.000 0.475 93 D N 3.695 124.097 120.400 0.003 0.000 2.450 93 D HA 0.324 4.964 4.640 -0.000 0.000 0.247 93 D C 0.252 176.511 176.300 -0.070 0.000 1.162 93 D CA 0.652 54.645 54.000 -0.013 0.000 0.879 93 D CB 1.527 42.316 40.800 -0.019 0.000 1.163 93 D HN 0.742 nan 8.370 nan 0.000 0.472 94 G N 1.403 110.134 108.800 -0.115 0.000 2.619 94 G HA2 0.553 4.513 3.960 -0.000 0.000 0.296 94 G HA3 0.553 4.513 3.960 -0.000 0.000 0.296 94 G C -1.125 173.518 174.900 -0.429 0.000 1.334 94 G CA -0.374 44.414 45.100 -0.519 0.000 0.934 94 G HN 0.342 nan 8.290 nan 0.000 0.476 95 T N 0.595 114.743 114.554 -0.677 0.000 2.921 95 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 95 T C -1.292 173.215 174.700 -0.321 0.000 1.013 95 T CA -0.200 61.718 62.100 -0.303 0.000 0.990 95 T CB 1.181 69.937 68.868 -0.186 0.000 1.023 95 T HN 0.444 nan 8.240 nan 0.000 0.447 96 W N 2.761 124.075 121.300 0.022 0.000 2.365 96 W HA 0.585 5.244 4.660 -0.000 0.000 0.316 96 W C 0.734 177.277 176.519 0.039 0.000 1.164 96 W CA -0.129 57.272 57.345 0.093 0.000 1.204 96 W CB 1.224 30.771 29.460 0.145 0.000 1.213 96 W HN 0.765 nan 8.180 nan 0.000 0.539 97 S N 0.972 116.854 115.700 0.304 0.000 2.656 97 S HA 0.648 5.118 4.470 -0.000 0.000 0.273 97 S C -1.054 173.660 174.600 0.189 0.000 1.168 97 S CA -1.115 57.194 58.200 0.181 0.000 0.817 97 S CB 2.235 65.481 63.200 0.078 0.000 1.146 97 S HN 0.543 nan 8.310 nan 0.000 0.475 98 E N 0.344 120.627 120.200 0.139 0.000 2.956 98 E HA 0.244 4.594 4.350 -0.000 0.000 0.353 98 E C -1.670 175.001 176.600 0.119 0.000 1.131 98 E CA -0.215 56.265 56.400 0.134 0.000 0.851 98 E CB -0.053 29.722 29.700 0.125 0.000 1.500 98 E HN 0.707 nan 8.360 nan 0.000 0.384 99 D N 1.106 121.582 120.400 0.127 0.000 2.620 99 D HA 0.100 4.740 4.640 -0.000 0.000 0.260 99 D C -0.317 176.096 176.300 0.189 0.000 1.367 99 D CA -0.318 53.763 54.000 0.136 0.000 0.805 99 D CB 0.456 41.323 40.800 0.112 0.000 1.096 99 D HN 0.036 nan 8.370 nan 0.000 0.488 100 Q N 0.704 120.645 119.800 0.235 0.000 2.322 100 Q HA 0.310 4.649 4.340 -0.000 0.000 0.265 100 Q C -0.679 175.555 176.000 0.389 0.000 0.985 100 Q CA -0.930 55.099 55.803 0.377 0.000 0.849 100 Q CB 1.843 30.875 28.738 0.491 0.000 1.274 100 Q HN 0.302 nan 8.270 nan 0.000 0.449 101 F N 1.608 121.655 119.950 0.161 0.000 2.629 101 F HA 0.242 4.769 4.527 -0.000 0.000 0.377 101 F C 1.409 177.376 175.800 0.278 0.000 1.101 101 F CA 1.771 59.753 58.000 -0.030 0.000 1.301 101 F CB 0.405 39.041 39.000 -0.606 0.000 1.062 101 F HN 0.827 nan 8.300 nan 0.000 0.583 102 G N 3.408 111.716 108.800 -0.819 0.000 2.184 102 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 102 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 102 G C -0.348 174.186 174.900 -0.609 0.000 0.975 102 G CA 0.531 45.139 45.100 -0.820 0.000 0.642 102 G HN 0.831 nan 8.290 nan 0.000 0.536 103 Y N -0.900 119.289 120.300 -0.185 0.000 2.634 103 Y HA 0.634 5.184 4.550 -0.000 0.000 0.340 103 Y C 1.085 176.934 175.900 -0.085 0.000 1.058 103 Y CA -0.155 57.843 58.100 -0.169 0.000 1.081 103 Y CB 1.392 39.765 38.460 -0.146 0.000 1.295 103 Y HN 0.253 nan 8.280 nan 0.000 0.487 104 G N -0.244 108.622 108.800 0.111 0.000 3.134 104 G HA2 0.487 4.447 3.960 -0.000 0.000 0.158 104 G HA3 0.487 4.447 3.960 -0.000 0.000 0.158 104 G C -0.720 174.267 174.900 0.145 0.000 1.334 104 G CA -0.551 44.604 45.100 0.091 0.000 1.001 104 G HN 0.618 nan 8.290 nan 0.000 0.600 105 K N -0.062 120.439 120.400 0.167 0.000 2.451 105 K HA 0.538 4.858 4.320 -0.000 0.000 0.280 105 K C 0.291 177.110 176.600 0.366 0.000 1.020 105 K CA 0.481 56.926 56.287 0.265 0.000 1.008 105 K CB -0.036 32.598 32.500 0.225 0.000 0.917 105 K HN 1.358 nan 8.250 nan 0.000 0.478 106 T N -0.485 114.298 114.554 0.382 0.000 2.903 106 T HA 0.652 5.002 4.350 -0.000 0.000 0.299 106 T C -1.284 173.450 174.700 0.056 0.000 1.093 106 T CA -0.671 61.569 62.100 0.234 0.000 1.002 106 T CB 1.015 69.914 68.868 0.052 0.000 1.127 106 T HN 0.582 nan 8.240 nan 0.000 0.488 107 F N 2.340 122.014 119.950 -0.460 0.000 2.404 107 F HA 0.562 5.088 4.527 -0.000 0.000 0.354 107 F C 0.071 175.669 175.800 -0.337 0.000 1.122 107 F CA -0.839 56.652 58.000 -0.849 0.000 1.080 107 F CB 1.028 39.331 39.000 -1.162 0.000 1.131 107 F HN 0.687 nan 8.300 nan 0.000 0.471 108 E N 6.762 126.509 120.200 -0.755 0.000 2.166 108 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 108 E C -1.407 174.862 176.600 -0.552 0.000 0.941 108 E CA -0.591 55.512 56.400 -0.496 0.000 0.784 108 E CB 1.913 31.405 29.700 -0.347 0.000 1.115 108 E HN 0.677 nan 8.360 nan 0.000 0.399 109 Y N -0.510 119.504 120.300 -0.477 0.000 2.744 109 Y HA 0.458 5.007 4.550 -0.000 0.000 0.330 109 Y C -1.319 174.470 175.900 -0.185 0.000 1.263 109 Y CA -1.194 56.687 58.100 -0.365 0.000 1.065 109 Y CB 1.264 39.515 38.460 -0.349 0.000 1.306 109 Y HN 0.271 nan 8.280 nan 0.000 0.459 110 Q N 1.406 121.151 119.800 -0.092 0.000 2.377 110 Q HA 0.521 4.861 4.340 -0.000 0.000 0.271 110 Q C -0.794 175.210 176.000 0.005 0.000 1.077 110 Q CA -1.191 54.530 55.803 -0.136 0.000 0.820 110 Q CB 2.584 31.290 28.738 -0.054 0.000 1.347 110 Q HN 0.885 nan 8.270 nan 0.000 0.444 111 S N 0.697 116.395 115.700 -0.003 0.000 2.608 111 S HA 0.204 4.674 4.470 -0.000 0.000 0.261 111 S C -1.896 172.774 174.600 0.117 0.000 1.314 111 S CA -0.905 57.368 58.200 0.122 0.000 0.992 111 S CB 0.390 63.737 63.200 0.246 0.000 0.935 111 S HN 0.390 nan 8.310 nan 0.000 0.564 112 P HA 0.027 nan 4.420 nan 0.000 0.223 112 P C 0.232 177.554 177.300 0.036 0.000 1.144 112 P CA 1.138 64.281 63.100 0.072 0.000 0.783 112 P CB -0.022 31.721 31.700 0.071 0.000 0.771 113 D N -2.529 117.916 120.400 0.074 0.000 2.369 113 D HA 0.222 4.862 4.640 -0.000 0.000 0.211 113 D C 1.283 177.529 176.300 -0.091 0.000 1.077 113 D CA 0.499 54.502 54.000 0.004 0.000 0.842 113 D CB -0.179 40.681 40.800 0.100 0.000 0.947 113 D HN 0.022 nan 8.370 nan 0.000 0.509 114 G N 0.218 108.976 108.800 -0.070 0.000 2.159 114 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.227 114 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.227 114 G C -0.137 174.668 174.900 -0.158 0.000 0.986 114 G CA -0.275 44.770 45.100 -0.092 0.000 0.651 114 G HN 0.458 nan 8.290 nan 0.000 0.523 115 H N 1.026 120.084 119.070 -0.020 0.000 2.764 115 H HA 0.409 4.965 4.556 -0.000 0.000 0.341 115 H C 0.442 175.696 175.328 -0.123 0.000 1.072 115 H CA 0.004 56.017 56.048 -0.057 0.000 1.444 115 H CB 0.492 30.223 29.762 -0.053 0.000 1.458 115 H HN 0.130 nan 8.280 nan 0.000 0.572 116 N N 3.686 122.380 118.700 -0.010 0.000 2.401 116 N HA 0.145 4.885 4.740 -0.000 0.000 0.255 116 N C -0.692 174.720 175.510 -0.162 0.000 1.110 116 N CA -0.047 52.943 53.050 -0.100 0.000 0.949 116 N CB 0.666 39.136 38.487 -0.029 0.000 1.110 116 N HN 0.397 nan 8.380 nan 0.000 0.490 117 L N 1.590 122.564 121.223 -0.415 0.000 2.319 117 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 117 L C 0.156 176.740 176.870 -0.477 0.000 1.011 117 L CA -0.796 53.744 54.840 -0.500 0.000 0.818 117 L CB 1.695 43.254 42.059 -0.833 0.000 1.316 117 L HN 0.248 nan 8.230 nan 0.000 0.432 118 Q N 2.148 121.835 119.800 -0.187 0.000 2.416 118 Q HA 0.683 5.023 4.340 -0.000 0.000 0.281 118 Q C -1.660 174.381 176.000 0.069 0.000 1.067 118 Q CA -0.804 54.967 55.803 -0.054 0.000 0.809 118 Q CB 3.357 32.035 28.738 -0.100 0.000 1.418 118 Q HN 0.427 nan 8.270 nan 0.000 0.411 119 L N 2.625 123.921 121.223 0.122 0.000 2.362 119 L HA 0.769 5.109 4.340 -0.000 0.000 0.271 119 L C -1.000 175.933 176.870 0.105 0.000 1.002 119 L CA -1.051 53.866 54.840 0.128 0.000 0.818 119 L CB 1.498 43.651 42.059 0.155 0.000 1.298 119 L HN 0.567 nan 8.230 nan 0.000 0.420 120 L N -0.808 120.487 121.223 0.120 0.000 2.671 120 L HA 0.515 4.855 4.340 -0.000 0.000 0.259 120 L C -0.519 176.489 176.870 0.230 0.000 1.021 120 L CA -0.541 54.398 54.840 0.166 0.000 0.871 120 L CB 1.671 43.765 42.059 0.059 0.000 1.472 120 L HN 0.816 nan 8.230 nan 0.000 0.410 121 W N 0.164 121.503 121.300 0.065 0.000 3.471 121 W HA 0.374 5.034 4.660 -0.000 0.000 0.230 121 W C -0.538 175.974 176.519 -0.011 0.000 1.105 121 W CA 0.267 57.631 57.345 0.031 0.000 1.631 121 W CB 0.685 30.174 29.460 0.049 0.000 0.848 121 W HN 0.723 nan 8.180 nan 0.000 0.766 122 E N 2.379 122.485 120.200 -0.156 0.000 2.159 122 E HA 0.357 4.706 4.350 -0.000 0.000 0.272 122 E C -0.397 176.013 176.600 -0.315 0.000 1.138 122 E CA 0.035 56.263 56.400 -0.287 0.000 0.915 122 E CB 0.791 30.470 29.700 -0.035 0.000 1.028 122 E HN 0.099 nan 8.360 nan 0.000 0.423 123 A N 4.083 126.564 122.820 -0.565 0.000 2.408 123 A HA 0.231 4.551 4.320 -0.000 0.000 0.295 123 A C -0.397 176.806 177.584 -0.635 0.000 1.040 123 A CA -0.754 50.813 52.037 -0.783 0.000 0.707 123 A CB 1.146 19.359 19.000 -1.312 0.000 1.235 123 A HN 0.648 nan 8.150 nan 0.000 0.418 124 E N 1.782 121.640 120.200 -0.570 0.000 2.398 124 E HA 0.191 4.540 4.350 -0.000 0.000 0.263 124 E C -0.530 175.973 176.600 -0.162 0.000 1.046 124 E CA -0.352 55.850 56.400 -0.330 0.000 0.908 124 E CB 0.520 30.022 29.700 -0.330 0.000 0.963 124 E HN 0.348 nan 8.360 nan 0.000 0.431 125 K N 3.878 124.235 120.400 -0.072 0.000 2.253 125 K HA 0.090 4.409 4.320 -0.000 0.000 0.277 125 K C -0.738 175.871 176.600 0.015 0.000 1.053 125 K CA -0.441 55.865 56.287 0.032 0.000 0.892 125 K CB 0.471 32.971 32.500 0.000 0.000 1.102 125 K HN 0.448 nan 8.250 nan 0.000 0.469 126 Y N 2.443 122.716 120.300 -0.045 0.000 2.526 126 Y HA 0.075 4.624 4.550 -0.000 0.000 0.330 126 Y C -0.316 175.562 175.900 -0.038 0.000 1.156 126 Y CA 0.130 58.205 58.100 -0.042 0.000 1.419 126 Y CB 0.621 39.069 38.460 -0.020 0.000 1.250 126 Y HN 0.239 nan 8.280 nan 0.000 0.540 127 V N 6.907 126.366 119.914 -0.758 0.000 2.483 127 V HA 0.640 4.760 4.120 -0.000 0.000 0.297 127 V C -0.003 175.578 176.094 -0.855 0.000 1.027 127 V CA -0.797 61.183 62.300 -0.533 0.000 0.855 127 V CB 1.035 32.681 31.823 -0.295 0.000 0.995 127 V HN 1.013 nan 8.190 nan 0.000 0.424 128 A N 6.948 129.484 122.820 -0.473 0.000 2.287 128 A HA 0.801 5.121 4.320 -0.000 0.000 0.273 128 A C -2.496 174.994 177.584 -0.158 0.000 1.091 128 A CA -1.440 50.443 52.037 -0.257 0.000 0.817 128 A CB 0.075 19.087 19.000 0.021 0.000 1.069 128 A HN 0.654 nan 8.150 nan 0.000 0.492 129 P HA 0.127 nan 4.420 nan 0.000 0.269 129 P C -1.925 175.357 177.300 -0.030 0.000 1.215 129 P CA -0.889 62.185 63.100 -0.045 0.000 0.780 129 P CB 0.065 31.762 31.700 -0.005 0.000 0.898 130 P HA -0.290 nan 4.420 nan 0.000 0.219 130 P C 1.361 178.661 177.300 -0.000 0.000 1.161 130 P CA 1.776 64.868 63.100 -0.013 0.000 0.909 130 P CB -0.298 31.397 31.700 -0.010 0.000 0.793 131 E N -0.757 119.448 120.200 0.008 0.000 2.338 131 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 131 E C 1.266 177.884 176.600 0.029 0.000 1.007 131 E CA 1.141 57.552 56.400 0.019 0.000 0.849 131 E CB -0.848 28.865 29.700 0.023 0.000 0.774 131 E HN 0.238 nan 8.360 nan 0.000 0.506 132 L N 0.817 122.056 121.223 0.027 0.000 2.640 132 L HA 0.230 4.570 4.340 -0.000 0.000 0.230 132 L C 0.679 177.571 176.870 0.036 0.000 1.123 132 L CA 0.005 54.869 54.840 0.040 0.000 0.900 132 L CB -0.017 42.054 42.059 0.020 0.000 1.146 132 L HN -0.106 nan 8.230 nan 0.000 0.484 133 R N -0.539 119.975 120.500 0.024 0.000 2.490 133 R HA 0.257 4.597 4.340 -0.000 0.000 0.280 133 R C 0.530 176.855 176.300 0.042 0.000 1.077 133 R CA -0.046 56.071 56.100 0.029 0.000 1.065 133 R CB 0.863 31.168 30.300 0.009 0.000 1.003 133 R HN 0.023 nan 8.270 nan 0.000 0.470 134 S N 0.907 116.643 115.700 0.060 0.000 2.610 134 S HA 0.100 4.569 4.470 -0.000 0.000 0.273 134 S C 0.830 175.459 174.600 0.048 0.000 1.274 134 S CA -0.584 57.653 58.200 0.062 0.000 1.023 134 S CB 0.909 64.166 63.200 0.095 0.000 0.962 134 S HN 0.558 nan 8.310 nan 0.000 0.523 135 K N 2.312 122.737 120.400 0.042 0.000 2.365 135 K HA 0.158 4.478 4.320 -0.000 0.000 0.199 135 K C -0.037 176.586 176.600 0.039 0.000 1.045 135 K CA 0.646 56.953 56.287 0.033 0.000 0.962 135 K CB -0.132 32.385 32.500 0.028 0.000 0.759 135 K HN 0.589 nan 8.250 nan 0.000 0.469 136 I N 2.396 122.998 120.570 0.053 0.000 2.322 136 I HA -0.021 4.149 4.170 -0.000 0.000 0.292 136 I C 1.280 177.430 176.117 0.055 0.000 1.060 136 I CA -0.188 61.147 61.300 0.058 0.000 1.309 136 I CB 0.858 38.906 38.000 0.080 0.000 1.415 136 I HN 0.058 nan 8.210 nan 0.000 0.492 137 L N 4.384 125.631 121.223 0.040 0.000 2.187 137 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 137 L C 2.354 179.243 176.870 0.032 0.000 1.100 137 L CA 1.504 56.363 54.840 0.031 0.000 0.765 137 L CB -0.850 41.222 42.059 0.021 0.000 0.904 137 L HN 0.752 nan 8.230 nan 0.000 0.437 138 T N -3.107 111.468 114.554 0.036 0.000 3.148 138 T HA -0.053 4.297 4.350 -0.000 0.000 0.253 138 T C 0.991 175.716 174.700 0.042 0.000 1.134 138 T CA -0.126 61.990 62.100 0.027 0.000 1.051 138 T CB -0.133 68.746 68.868 0.019 0.000 0.959 138 T HN 0.185 nan 8.240 nan 0.000 0.525 139 R N 1.718 122.263 120.500 0.075 0.000 2.239 139 R HA 0.344 4.684 4.340 -0.000 0.000 0.332 139 R C -2.248 174.125 176.300 0.123 0.000 0.988 139 R CA -2.122 54.052 56.100 0.123 0.000 0.859 139 R CB 1.043 31.454 30.300 0.185 0.000 1.148 139 R HN -0.016 nan 8.270 nan 0.000 0.482 140 P HA -0.136 nan 4.420 nan 0.000 0.215 140 P C -0.416 176.974 177.300 0.151 0.000 1.153 140 P CA 1.095 64.275 63.100 0.132 0.000 0.853 140 P CB 0.312 32.122 31.700 0.183 0.000 0.788 141 S N -2.532 113.287 115.700 0.197 0.000 2.570 141 S HA 0.468 4.938 4.470 -0.000 0.000 0.286 141 S C -0.589 174.148 174.600 0.229 0.000 1.099 141 S CA -1.140 57.157 58.200 0.162 0.000 0.913 141 S CB 1.860 65.066 63.200 0.011 0.000 1.085 141 S HN -0.182 nan 8.310 nan 0.000 0.480 142 K N 1.206 121.702 120.400 0.159 0.000 2.414 142 K HA 0.116 4.436 4.320 -0.000 0.000 0.272 142 K C 0.139 176.711 176.600 -0.046 0.000 0.993 142 K CA -0.264 56.068 56.287 0.074 0.000 0.964 142 K CB 0.436 32.973 32.500 0.060 0.000 0.925 142 K HN 0.600 nan 8.250 nan 0.000 0.487 143 K N 3.687 123.840 120.400 -0.412 0.000 2.447 143 K HA 0.060 4.380 4.320 -0.000 0.000 0.281 143 K C -2.291 174.073 176.600 -0.394 0.000 1.031 143 K CA -1.270 54.456 56.287 -0.934 0.000 1.019 143 K CB 0.295 32.260 32.500 -0.890 0.000 0.918 143 K HN 0.188 nan 8.250 nan 0.000 0.476 144 P HA -0.051 nan 4.420 nan 0.000 0.270 144 P C -0.302 176.879 177.300 -0.199 0.000 1.223 144 P CA 0.028 62.967 63.100 -0.268 0.000 0.785 144 P CB 0.457 31.919 31.700 -0.397 0.000 0.923 145 L N 0.133 121.267 121.223 -0.148 0.000 2.791 145 L HA 0.254 4.594 4.340 -0.000 0.000 0.239 145 L C 0.633 177.429 176.870 -0.123 0.000 1.203 145 L CA 0.083 54.852 54.840 -0.119 0.000 1.002 145 L CB -0.292 41.718 42.059 -0.082 0.000 1.295 145 L HN 0.364 nan 8.230 nan 0.000 0.504 146 Q N 0.547 120.257 119.800 -0.149 0.000 2.333 146 Q HA 0.602 4.941 4.340 -0.000 0.000 0.267 146 Q C 0.468 176.376 176.000 -0.154 0.000 1.012 146 Q CA 0.369 56.082 55.803 -0.151 0.000 0.824 146 Q CB 1.929 30.569 28.738 -0.164 0.000 1.290 146 Q HN 0.280 nan 8.270 nan 0.000 0.449 147 G N 3.439 112.147 108.800 -0.154 0.000 2.574 147 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.282 147 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.282 147 G C -0.535 174.268 174.900 -0.161 0.000 1.257 147 G CA 0.027 45.037 45.100 -0.149 0.000 0.956 147 G HN 0.699 nan 8.290 nan 0.000 0.560 148 I N 2.157 122.635 120.570 -0.154 0.000 2.503 148 I HA 0.316 4.486 4.170 -0.000 0.000 0.277 148 I C -2.280 173.856 176.117 0.032 0.000 1.078 148 I CA -2.079 59.108 61.300 -0.188 0.000 1.184 148 I CB 0.693 38.513 38.000 -0.301 0.000 1.353 148 I HN 0.077 nan 8.210 nan 0.000 0.490 149 P HA 0.008 nan 4.420 nan 0.000 0.263 149 P C 0.112 177.668 177.300 0.427 0.000 1.195 149 P CA 0.097 63.308 63.100 0.184 0.000 0.762 149 P CB 0.486 32.252 31.700 0.111 0.000 0.799 150 V N 1.769 121.849 119.914 0.277 0.000 2.732 150 V HA 0.259 4.378 4.120 -0.000 0.000 0.297 150 V C 1.229 177.413 176.094 0.150 0.000 1.060 150 V CA -0.139 62.251 62.300 0.148 0.000 1.038 150 V CB 1.236 33.030 31.823 -0.049 0.000 1.003 150 V HN 0.397 nan 8.190 nan 0.000 0.481 151 K N 2.167 122.605 120.400 0.064 0.000 2.076 151 K HA 0.158 4.477 4.320 -0.000 0.000 0.204 151 K C 0.460 176.991 176.600 -0.116 0.000 1.051 151 K CA 1.313 57.428 56.287 -0.288 0.000 0.949 151 K CB 0.108 32.572 32.500 -0.060 0.000 0.726 151 K HN 0.928 nan 8.250 nan 0.000 0.443 152 R N -1.136 119.432 120.500 0.114 0.000 2.789 152 R HA 0.301 4.641 4.340 -0.000 0.000 0.279 152 R C -1.137 175.302 176.300 0.232 0.000 1.010 152 R CA -0.859 55.319 56.100 0.129 0.000 0.855 152 R CB 0.411 30.703 30.300 -0.013 0.000 1.312 152 R HN -0.075 nan 8.270 nan 0.000 0.479 153 I N 0.497 121.140 120.570 0.122 0.000 2.836 153 I HA 0.029 4.199 4.170 -0.000 0.000 0.285 153 I C -0.235 175.774 176.117 -0.180 0.000 1.174 153 I CA 0.677 61.874 61.300 -0.171 0.000 1.405 153 I CB 1.167 39.048 38.000 -0.198 0.000 1.385 153 I HN 0.890 nan 8.210 nan 0.000 0.594 154 D N 2.905 123.123 120.400 -0.303 0.000 3.099 154 D HA 0.133 4.773 4.640 -0.000 0.000 0.291 154 D C -0.397 175.790 176.300 -0.187 0.000 1.209 154 D CA 0.399 54.254 54.000 -0.243 0.000 1.032 154 D CB 0.351 40.999 40.800 -0.253 0.000 1.324 154 D HN 0.679 nan 8.370 nan 0.000 0.440 155 H N -1.603 117.306 119.070 -0.268 0.000 2.918 155 H HA 0.480 5.036 4.556 -0.000 0.000 0.303 155 H C -1.556 173.688 175.328 -0.140 0.000 1.380 155 H CA -0.904 55.025 56.048 -0.199 0.000 1.134 155 H CB 0.444 30.052 29.762 -0.256 0.000 1.842 155 H HN 0.045 nan 8.280 nan 0.000 0.533 156 L N 1.042 122.274 121.223 0.016 0.000 2.370 156 L HA 0.384 4.723 4.340 -0.000 0.000 0.266 156 L C -0.394 176.417 176.870 -0.099 0.000 1.002 156 L CA -0.824 53.947 54.840 -0.114 0.000 0.818 156 L CB 2.191 44.161 42.059 -0.149 0.000 1.325 156 L HN 0.607 nan 8.230 nan 0.000 0.418 157 N N 3.018 121.533 118.700 -0.308 0.000 2.448 157 N HA 0.541 5.281 4.740 -0.000 0.000 0.279 157 N C -1.333 173.992 175.510 -0.308 0.000 1.025 157 N CA -0.321 52.506 53.050 -0.372 0.000 0.898 157 N CB 1.476 39.579 38.487 -0.640 0.000 1.303 157 N HN 0.468 nan 8.380 nan 0.000 0.495 161 S N 1.459 117.204 115.700 0.076 0.000 2.522 161 S HA 0.189 4.659 4.470 -0.000 0.000 0.227 161 S C 0.190 174.812 174.600 0.036 0.000 0.986 161 S CA 0.772 59.007 58.200 0.059 0.000 0.929 161 S CB -0.138 63.106 63.200 0.073 0.000 0.769 161 S HN 0.646 nan 8.310 nan 0.000 0.529 162 D N 0.469 120.889 120.400 0.033 0.000 2.328 162 D HA 0.293 4.933 4.640 -0.000 0.000 0.243 162 D C 0.715 177.019 176.300 0.007 0.000 1.324 162 D CA -0.367 53.644 54.000 0.018 0.000 0.966 162 D CB 1.324 42.134 40.800 0.016 0.000 1.324 162 D HN -0.046 nan 8.370 nan 0.000 0.549 163 V N 2.247 122.150 119.914 -0.018 0.000 2.343 163 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 163 V C 2.362 178.428 176.094 -0.046 0.000 1.051 163 V CA 2.217 64.482 62.300 -0.059 0.000 1.036 163 V CB -0.524 31.243 31.823 -0.094 0.000 0.654 163 V HN 0.541 nan 8.190 nan 0.000 0.451 164 T N 0.387 114.928 114.554 -0.022 0.000 2.759 164 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 164 T C 2.064 176.765 174.700 0.002 0.000 1.042 164 T CA 1.595 63.689 62.100 -0.010 0.000 1.140 164 T CB -0.442 68.426 68.868 0.000 0.000 0.864 164 T HN 0.586 nan 8.240 nan 0.000 0.455 165 A N 1.030 123.856 122.820 0.011 0.000 1.877 165 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 165 A C 2.602 180.216 177.584 0.049 0.000 1.186 165 A CA 1.498 53.549 52.037 0.024 0.000 0.620 165 A CB -1.054 17.962 19.000 0.027 0.000 0.822 165 A HN 0.358 nan 8.150 nan 0.000 0.443 166 V N 0.569 120.517 119.914 0.057 0.000 2.343 166 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 166 V C 2.569 178.748 176.094 0.142 0.000 1.051 166 V CA 2.353 64.720 62.300 0.112 0.000 1.036 166 V CB -0.690 31.159 31.823 0.043 0.000 0.654 166 V HN 0.706 nan 8.190 nan 0.000 0.451 167 K N 0.089 120.505 120.400 0.027 0.000 2.032 167 K HA -0.264 4.055 4.320 -0.000 0.000 0.209 167 K C 1.850 178.491 176.600 0.068 0.000 1.048 167 K CA 2.175 58.470 56.287 0.013 0.000 0.927 167 K CB -0.344 32.137 32.500 -0.032 0.000 0.712 167 K HN 0.433 nan 8.250 nan 0.000 0.441 168 D N 0.277 120.698 120.400 0.035 0.000 2.123 168 D HA -0.148 4.491 4.640 -0.000 0.000 0.196 168 D C 1.971 178.253 176.300 -0.030 0.000 0.992 168 D CA 1.140 55.139 54.000 -0.002 0.000 0.833 168 D CB -0.397 40.388 40.800 -0.024 0.000 0.954 168 D HN 0.214 nan 8.370 nan 0.000 0.455 169 S N -0.538 115.170 115.700 0.013 0.000 2.353 169 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 169 S C 1.946 176.524 174.600 -0.035 0.000 1.035 169 S CA 0.931 59.119 58.200 -0.020 0.000 1.025 169 S CB -0.459 62.783 63.200 0.070 0.000 0.902 169 S HN 0.119 nan 8.310 nan 0.000 0.440 170 F N 1.848 121.755 119.950 -0.071 0.000 2.171 170 F HA -0.005 4.522 4.527 -0.000 0.000 0.300 170 F C 2.578 178.387 175.800 0.015 0.000 1.090 170 F CA 1.564 59.486 58.000 -0.129 0.000 1.293 170 F CB -0.411 38.374 39.000 -0.358 0.000 1.013 170 F HN 0.339 nan 8.300 nan 0.000 0.486 171 E N -0.301 120.010 120.200 0.186 0.000 2.028 171 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 171 E C 2.342 178.975 176.600 0.054 0.000 0.984 171 E CA 0.896 57.380 56.400 0.141 0.000 0.800 171 E CB -0.292 29.459 29.700 0.085 0.000 0.758 171 E HN 0.290 nan 8.360 nan 0.000 0.448 172 R N 0.543 121.013 120.500 -0.051 0.000 2.070 172 R HA -0.148 4.192 4.340 -0.000 0.000 0.233 172 R C 1.904 178.143 176.300 -0.101 0.000 1.137 172 R CA 1.773 57.785 56.100 -0.146 0.000 0.945 172 R CB -0.182 29.915 30.300 -0.339 0.000 0.845 172 R HN 0.334 nan 8.270 nan 0.000 0.430 173 H N -0.893 118.158 119.070 -0.032 0.000 2.497 173 H HA 0.111 4.667 4.556 -0.000 0.000 0.282 173 H C 1.590 176.883 175.328 -0.059 0.000 1.003 173 H CA 0.778 56.778 56.048 -0.080 0.000 1.307 173 H CB 0.445 30.113 29.762 -0.157 0.000 1.437 173 H HN 0.171 nan 8.280 nan 0.000 0.544 174 L N -1.137 120.160 121.223 0.123 0.000 2.664 174 L HA 0.285 4.624 4.340 -0.000 0.000 0.233 174 L C 1.362 178.404 176.870 0.286 0.000 1.113 174 L CA 0.484 55.447 54.840 0.205 0.000 0.896 174 L CB 0.727 42.932 42.059 0.243 0.000 1.163 174 L HN 0.472 nan 8.230 nan 0.000 0.497 175 G N 0.325 109.252 108.800 0.212 0.000 2.159 175 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.256 175 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.256 175 G C 0.157 175.141 174.900 0.141 0.000 0.977 175 G CA -0.285 44.884 45.100 0.115 0.000 0.652 175 G HN 0.119 nan 8.290 nan 0.000 0.531 176 F N 1.271 121.259 119.950 0.063 0.000 2.490 176 F HA 0.509 5.035 4.527 -0.001 0.000 0.336 176 F C 1.482 177.303 175.800 0.035 0.000 1.178 176 F CA 0.330 58.376 58.000 0.076 0.000 1.301 176 F CB 0.572 39.674 39.000 0.170 0.000 1.175 176 F HN 0.446 nan 8.300 nan 0.000 0.593 177 R N -0.393 120.205 120.500 0.163 0.000 2.778 177 R HA 0.653 4.993 4.340 -0.000 0.000 0.277 177 R C -1.346 175.036 176.300 0.137 0.000 0.977 177 R CA -0.839 55.322 56.100 0.103 0.000 0.950 177 R CB 1.165 31.484 30.300 0.032 0.000 1.165 177 R HN 0.495 nan 8.270 nan 0.000 0.474 178 T N 1.954 116.579 114.554 0.118 0.000 2.753 178 T HA 0.100 4.450 4.350 -0.000 0.000 0.297 178 T C 1.167 175.954 174.700 0.146 0.000 0.981 178 T CA -0.368 61.808 62.100 0.128 0.000 0.956 178 T CB 1.401 70.332 68.868 0.106 0.000 0.936 178 T HN 0.784 nan 8.240 nan 0.000 0.463 179 T N 1.117 115.766 114.554 0.158 0.000 2.896 179 T HA 0.137 4.487 4.350 -0.000 0.000 0.263 179 T C 0.481 175.346 174.700 0.274 0.000 1.050 179 T CA 0.488 62.699 62.100 0.185 0.000 1.140 179 T CB 0.212 69.103 68.868 0.037 0.000 0.877 179 T HN 0.592 nan 8.240 nan 0.000 0.457 180 E N 0.283 120.674 120.200 0.318 0.000 2.413 180 E HA 0.647 4.997 4.350 -0.000 0.000 0.277 180 E C -1.064 175.840 176.600 0.506 0.000 0.958 180 E CA -1.205 55.424 56.400 0.381 0.000 0.779 180 E CB 2.478 32.366 29.700 0.313 0.000 1.278 180 E HN 0.511 nan 8.360 nan 0.000 0.456 181 R N -0.961 119.840 120.500 0.501 0.000 2.716 181 R HA 0.700 5.040 4.340 -0.000 0.000 0.271 181 R C -1.749 174.835 176.300 0.472 0.000 1.028 181 R CA -0.856 55.534 56.100 0.483 0.000 0.883 181 R CB 1.101 31.554 30.300 0.255 0.000 1.250 181 R HN 0.214 nan 8.270 nan 0.000 0.465 182 V N 1.741 121.897 119.914 0.402 0.000 2.540 182 V HA 0.624 4.744 4.120 -0.000 0.000 0.302 182 V C -0.158 176.056 176.094 0.199 0.000 1.035 182 V CA -0.594 61.894 62.300 0.312 0.000 0.873 182 V CB 1.601 33.596 31.823 0.287 0.000 0.992 182 V HN 0.685 nan 8.190 nan 0.000 0.428 183 V N 0.747 120.764 119.914 0.172 0.000 3.074 183 V HA 0.877 4.996 4.120 -0.000 0.000 0.314 183 V C -1.311 174.840 176.094 0.096 0.000 1.117 183 V CA -0.750 61.619 62.300 0.114 0.000 1.014 183 V CB 2.394 34.275 31.823 0.097 0.000 1.057 183 V HN 0.811 nan 8.190 nan 0.000 0.438 184 D N 0.993 121.436 120.400 0.071 0.000 2.358 184 D HA 0.627 5.267 4.640 -0.000 0.000 0.253 184 D C 0.489 176.815 176.300 0.044 0.000 1.288 184 D CA 1.257 55.290 54.000 0.056 0.000 0.950 184 D CB 1.018 41.848 40.800 0.050 0.000 1.197 184 D HN 1.510 nan 8.370 nan 0.000 0.550 185 G N 4.089 112.913 108.800 0.041 0.000 2.536 185 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.277 185 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.277 185 G C 0.610 175.530 174.900 0.034 0.000 1.155 185 G CA 0.132 45.252 45.100 0.032 0.000 0.960 185 G HN 0.556 nan 8.290 nan 0.000 0.544 186 N N -0.059 118.659 118.700 0.030 0.000 2.234 186 N HA 0.406 5.146 4.740 -0.000 0.000 0.227 186 N C -0.353 175.176 175.510 0.030 0.000 1.151 186 N CA -0.008 53.060 53.050 0.029 0.000 0.865 186 N CB 0.632 39.133 38.487 0.023 0.000 1.066 186 N HN 0.317 nan 8.380 nan 0.000 0.515 187 V N 1.477 121.411 119.914 0.035 0.000 2.398 187 V HA 0.239 4.359 4.120 -0.000 0.000 0.286 187 V C -0.209 175.910 176.094 0.041 0.000 1.026 187 V CA -0.698 61.622 62.300 0.034 0.000 0.868 187 V CB 1.651 33.494 31.823 0.033 0.000 0.982 187 V HN 0.117 nan 8.190 nan 0.000 0.443 188 E N 4.412 124.631 120.200 0.032 0.000 2.194 188 E HA 0.300 4.649 4.350 -0.000 0.000 0.284 188 E C 0.627 177.236 176.600 0.016 0.000 1.035 188 E CA -0.224 56.195 56.400 0.032 0.000 0.836 188 E CB 1.447 31.156 29.700 0.015 0.000 1.070 188 E HN 0.775 nan 8.360 nan 0.000 0.401 189 I N -0.762 119.828 120.570 0.032 0.000 4.057 189 I HA 0.397 4.567 4.170 -0.000 0.000 0.334 189 I C 0.576 176.671 176.117 -0.037 0.000 1.308 189 I CA -0.282 61.030 61.300 0.020 0.000 1.125 189 I CB 0.846 38.885 38.000 0.065 0.000 1.034 189 I HN 0.355 nan 8.210 nan 0.000 0.401 190 G N 1.195 109.952 108.800 -0.072 0.000 2.755 190 G HA2 0.725 4.684 3.960 -0.000 0.000 0.297 190 G HA3 0.725 4.684 3.960 -0.000 0.000 0.297 190 G C -1.831 172.817 174.900 -0.419 0.000 1.441 190 G CA -0.153 44.746 45.100 -0.336 0.000 0.964 190 G HN 0.381 nan 8.290 nan 0.000 0.540 191 A N 1.436 123.730 122.820 -0.877 0.000 2.488 191 A HA 0.860 5.180 4.320 -0.000 0.000 0.298 191 A C -1.125 175.953 177.584 -0.844 0.000 1.044 191 A CA -0.703 51.029 52.037 -0.509 0.000 0.693 191 A CB 1.408 20.249 19.000 -0.265 0.000 1.272 191 A HN 0.656 nan 8.150 nan 0.000 0.402 195 S N 1.431 116.778 115.700 -0.589 0.000 2.819 195 S HA 0.386 4.856 4.470 -0.000 0.000 0.249 195 S C 0.177 174.651 174.600 -0.211 0.000 1.030 195 S CA -0.022 57.831 58.200 -0.578 0.000 1.052 195 S CB -0.963 61.702 63.200 -0.892 0.000 1.017 195 S HN 0.937 nan 8.310 nan 0.000 0.576 196 N N 0.016 118.641 118.700 -0.126 0.000 3.522 196 N HA 0.342 5.082 4.740 -0.000 0.000 0.328 196 N C 0.288 175.795 175.510 -0.004 0.000 1.623 196 N CA -0.964 52.076 53.050 -0.017 0.000 0.812 196 N CB 0.052 38.534 38.487 -0.009 0.000 2.008 196 N HN -0.021 nan 8.380 nan 0.000 0.601 197 L N 0.057 121.290 121.223 0.017 0.000 2.265 197 L HA 0.048 4.387 4.340 -0.000 0.000 0.215 197 L C 0.917 177.814 176.870 0.046 0.000 1.117 197 L CA 0.850 55.711 54.840 0.035 0.000 0.782 197 L CB -0.563 41.505 42.059 0.016 0.000 0.914 197 L HN 0.338 nan 8.230 nan 0.000 0.441 198 L N -0.561 120.665 121.223 0.005 0.000 2.467 198 L HA 0.027 4.367 4.340 -0.000 0.000 0.270 198 L C 1.758 178.626 176.870 -0.003 0.000 1.205 198 L CA 0.043 54.894 54.840 0.018 0.000 0.828 198 L CB 0.466 42.493 42.059 -0.052 0.000 1.101 198 L HN 0.042 nan 8.230 nan 0.000 0.479 199 G N 0.634 109.500 108.800 0.111 0.000 2.422 199 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 199 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 199 G C 0.415 175.399 174.900 0.139 0.000 1.140 199 G CA 0.672 45.783 45.100 0.019 0.000 0.775 199 G HN 0.834 nan 8.290 nan 0.000 0.545 200 H N -2.849 116.234 119.070 0.023 0.000 3.043 200 H HA 0.341 4.897 4.556 -0.000 0.000 0.317 200 H C -0.752 174.601 175.328 0.042 0.000 1.321 200 H CA -0.560 55.525 56.048 0.062 0.000 1.243 200 H CB 0.492 30.346 29.762 0.154 0.000 1.924 200 H HN 0.083 nan 8.280 nan 0.000 0.527 201 E N 0.910 121.143 120.200 0.055 0.000 2.536 201 E HA 0.265 4.615 4.350 -0.000 0.000 0.220 201 E C -0.509 176.155 176.600 0.106 0.000 0.876 201 E CA 0.146 56.562 56.400 0.025 0.000 1.190 201 E CB 1.842 31.611 29.700 0.115 0.000 1.191 201 E HN 0.291 nan 8.360 nan 0.000 0.557 202 V N 1.221 121.202 119.914 0.112 0.000 2.668 202 V HA 0.651 4.771 4.120 -0.000 0.000 0.304 202 V C -0.806 175.155 176.094 -0.222 0.000 1.071 202 V CA -0.795 61.426 62.300 -0.132 0.000 0.894 202 V CB 1.622 33.146 31.823 -0.498 0.000 1.008 202 V HN 0.149 nan 8.190 nan 0.000 0.425 203 A N 2.993 125.640 122.820 -0.289 0.000 2.423 203 A HA 0.955 5.274 4.320 -0.000 0.000 0.304 203 A C -0.695 176.516 177.584 -0.621 0.000 1.104 203 A CA -0.449 51.244 52.037 -0.574 0.000 0.757 203 A CB 2.035 20.633 19.000 -0.670 0.000 1.313 203 A HN 1.080 nan 8.150 nan 0.000 0.423 210 G N 0.713 109.559 108.800 0.076 0.000 2.144 210 G HA2 0.163 4.123 3.960 -0.000 0.000 0.218 210 G HA3 0.163 4.123 3.960 -0.000 0.000 0.218 210 G C 0.618 175.557 174.900 0.065 0.000 0.988 210 G CA 0.074 45.219 45.100 0.074 0.000 0.659 210 G HN 1.306 nan 8.290 nan 0.000 0.522 211 G N -0.528 108.289 108.800 0.028 0.000 2.525 211 G HA2 0.816 4.776 3.960 -0.000 0.000 0.287 211 G HA3 0.816 4.776 3.960 -0.000 0.000 0.287 211 G C -0.334 174.576 174.900 0.016 0.000 1.350 211 G CA 0.150 45.233 45.100 -0.030 0.000 1.039 211 G HN 1.718 nan 8.290 nan 0.000 0.513 212 H N -5.199 113.830 119.070 -0.068 0.000 3.042 212 H HA 0.507 5.063 4.556 -0.000 0.000 0.346 212 H C 0.397 175.611 175.328 -0.189 0.000 1.294 212 H CA -0.416 55.573 56.048 -0.098 0.000 1.141 212 H CB 1.125 30.838 29.762 -0.082 0.000 1.872 212 H HN 1.584 nan 8.280 nan 0.000 0.541 213 G N 0.740 109.409 108.800 -0.218 0.000 2.203 213 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.263 213 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.263 213 G C -0.224 174.411 174.900 -0.442 0.000 1.012 213 G CA 0.569 45.241 45.100 -0.714 0.000 0.749 213 G HN 0.746 nan 8.290 nan 0.000 0.512 214 K N -1.048 119.265 120.400 -0.146 0.000 2.109 214 K HA 0.694 5.014 4.320 -0.000 0.000 0.243 214 K C -0.111 176.529 176.600 0.067 0.000 1.006 214 K CA -1.032 55.217 56.287 -0.065 0.000 0.917 214 K CB 1.548 33.963 32.500 -0.143 0.000 1.081 214 K HN 0.156 nan 8.250 nan 0.000 0.468 215 L N 1.671 122.879 121.223 -0.025 0.000 2.282 215 L HA 0.163 4.502 4.340 -0.000 0.000 0.288 215 L C 1.095 177.916 176.870 -0.081 0.000 1.033 215 L CA 0.127 54.946 54.840 -0.035 0.000 0.807 215 L CB 0.877 42.909 42.059 -0.045 0.000 1.209 215 L HN 0.658 nan 8.230 nan 0.000 0.423 216 H N 4.695 123.679 119.070 -0.143 0.000 2.344 216 H HA 0.132 4.687 4.556 -0.000 0.000 0.307 216 H C -0.560 174.784 175.328 0.027 0.000 1.057 216 H CA 1.333 57.305 56.048 -0.127 0.000 1.373 216 H CB 0.456 30.108 29.762 -0.183 0.000 1.421 216 H HN 0.795 nan 8.280 nan 0.000 0.532 217 H N -1.591 117.522 119.070 0.073 0.000 3.024 217 H HA 0.294 4.850 4.556 -0.000 0.000 0.324 217 H C -2.007 173.359 175.328 0.063 0.000 1.347 217 H CA -0.936 55.164 56.048 0.088 0.000 1.182 217 H CB 0.916 30.806 29.762 0.214 0.000 1.889 217 H HN 0.174 nan 8.280 nan 0.000 0.528 218 L N 1.913 123.241 121.223 0.175 0.000 2.341 218 L HA 0.804 5.144 4.340 -0.000 0.000 0.278 218 L C -0.836 176.047 176.870 0.021 0.000 1.005 218 L CA -0.238 54.592 54.840 -0.018 0.000 0.818 218 L CB 1.317 43.376 42.059 -0.001 0.000 1.259 218 L HN 0.914 nan 8.230 nan 0.000 0.418 219 A N 4.287 126.924 122.820 -0.305 0.000 2.350 219 A HA 0.821 5.141 4.320 -0.000 0.000 0.324 219 A C -1.395 175.888 177.584 -0.501 0.000 1.118 219 A CA -0.373 51.504 52.037 -0.266 0.000 0.783 219 A CB 0.607 19.297 19.000 -0.516 0.000 1.236 219 A HN 0.576 nan 8.150 nan 0.000 0.457 220 F N 0.367 120.341 119.950 0.040 0.000 2.522 220 F HA 0.535 5.061 4.527 -0.001 0.000 0.324 220 F C -0.293 175.533 175.800 0.044 0.000 1.077 220 F CA -0.518 57.500 58.000 0.030 0.000 0.944 220 F CB 1.857 40.877 39.000 0.034 0.000 1.175 220 F HN 0.578 nan 8.300 nan 0.000 0.468 221 F N 2.542 122.530 119.950 0.064 0.000 2.420 221 F HA 0.286 4.813 4.527 -0.000 0.000 0.352 221 F C -0.369 175.499 175.800 0.113 0.000 1.108 221 F CA -0.155 57.901 58.000 0.094 0.000 1.162 221 F CB 0.490 39.508 39.000 0.029 0.000 1.118 221 F HN 0.469 nan 8.300 nan 0.000 0.510 222 Y N 3.102 123.186 120.300 -0.359 0.000 2.539 222 Y HA 0.244 4.794 4.550 -0.000 0.000 0.284 222 Y C 2.040 177.558 175.900 -0.638 0.000 1.134 222 Y CA 0.325 58.273 58.100 -0.253 0.000 1.251 222 Y CB -0.248 38.197 38.460 -0.025 0.000 1.260 222 Y HN 0.747 nan 8.280 nan 0.000 0.528 223 G N -0.117 108.110 108.800 -0.955 0.000 2.179 223 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.260 223 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.260 223 G C 0.189 174.967 174.900 -0.203 0.000 0.977 223 G CA 0.644 45.329 45.100 -0.692 0.000 0.641 223 G HN 0.314 nan 8.290 nan 0.000 0.533 224 T N -0.058 114.374 114.554 -0.204 0.000 2.881 224 T HA 0.574 4.924 4.350 -0.000 0.000 0.291 224 T C 1.449 175.994 174.700 -0.257 0.000 0.990 224 T CA 0.397 62.325 62.100 -0.286 0.000 0.976 224 T CB 1.500 69.992 68.868 -0.626 0.000 0.970 224 T HN 0.785 nan 8.240 nan 0.000 0.438 225 G N 1.569 110.246 108.800 -0.205 0.000 2.442 225 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 225 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 225 G C 1.394 176.186 174.900 -0.181 0.000 1.141 225 G CA 0.898 45.893 45.100 -0.175 0.000 0.763 225 G HN 0.603 nan 8.290 nan 0.000 0.554 226 Q N 0.364 120.031 119.800 -0.222 0.000 2.181 226 Q HA -0.115 4.225 4.340 -0.000 0.000 0.205 226 Q C 2.058 177.982 176.000 -0.128 0.000 0.980 226 Q CA 1.713 57.410 55.803 -0.176 0.000 0.862 226 Q CB -0.614 28.016 28.738 -0.180 0.000 0.905 226 Q HN 0.792 nan 8.270 nan 0.000 0.429 227 H N -1.138 117.751 119.070 -0.301 0.000 2.491 227 H HA -0.008 4.548 4.556 -0.000 0.000 0.290 227 H C 1.332 176.363 175.328 -0.496 0.000 1.050 227 H CA 0.473 56.190 56.048 -0.551 0.000 1.309 227 H CB 0.302 29.508 29.762 -0.927 0.000 1.392 227 H HN 0.286 nan 8.280 nan 0.000 0.554 228 N N 0.581 119.216 118.700 -0.108 0.000 2.250 228 N HA -0.060 4.679 4.740 -0.000 0.000 0.181 228 N C 1.811 177.285 175.510 -0.059 0.000 1.017 228 N CA 0.593 53.647 53.050 0.006 0.000 0.866 228 N CB 0.042 38.519 38.487 -0.017 0.000 0.985 228 N HN 0.351 nan 8.380 nan 0.000 0.429 229 I N 0.900 121.411 120.570 -0.098 0.000 2.179 229 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 229 I C 1.402 177.458 176.117 -0.102 0.000 1.088 229 I CA 1.097 62.341 61.300 -0.093 0.000 1.357 229 I CB -0.181 37.763 38.000 -0.094 0.000 1.051 229 I HN 0.018 nan 8.210 nan 0.000 0.409 230 D N 1.181 121.505 120.400 -0.127 0.000 2.097 230 D HA -0.149 4.490 4.640 -0.000 0.000 0.195 230 D C 2.260 178.421 176.300 -0.232 0.000 0.989 230 D CA 1.630 55.533 54.000 -0.161 0.000 0.827 230 D CB -0.224 40.466 40.800 -0.184 0.000 0.966 230 D HN 0.337 nan 8.370 nan 0.000 0.456 231 A N 0.693 123.356 122.820 -0.262 0.000 1.902 231 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 231 A C 2.436 179.755 177.584 -0.442 0.000 1.181 231 A CA 1.324 53.108 52.037 -0.422 0.000 0.623 231 A CB -0.894 18.028 19.000 -0.130 0.000 0.818 231 A HN 0.185 nan 8.150 nan 0.000 0.443 232 V N 0.286 120.150 119.914 -0.084 0.000 2.515 232 V HA -0.123 3.996 4.120 -0.000 0.000 0.250 232 V C 1.365 177.460 176.094 0.001 0.000 1.058 232 V CA 1.846 64.193 62.300 0.079 0.000 1.064 232 V CB -0.444 31.422 31.823 0.072 0.000 0.675 232 V HN 0.715 nan 8.190 nan 0.000 0.461 236 R N 1.403 121.989 120.500 0.144 0.000 2.073 236 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 236 R C 1.579 177.898 176.300 0.031 0.000 1.134 236 R CA 2.497 58.644 56.100 0.077 0.000 0.952 236 R CB -0.759 29.567 30.300 0.045 0.000 0.850 236 R HN 0.143 nan 8.270 nan 0.000 0.433 237 D N -1.244 119.156 120.400 0.000 0.000 2.317 237 D HA -0.076 4.564 4.640 -0.000 0.000 0.211 237 D C 0.245 176.392 176.300 -0.254 0.000 0.966 237 D CA 0.789 54.710 54.000 -0.131 0.000 0.876 237 D CB 0.189 40.873 40.800 -0.194 0.000 0.927 237 D HN 0.338 nan 8.370 nan 0.000 0.519 238 Y N 0.767 121.055 120.300 -0.021 0.000 2.658 238 Y HA 0.150 4.700 4.550 -0.000 0.000 0.276 238 Y C 0.038 175.969 175.900 0.052 0.000 1.167 238 Y CA -0.492 57.623 58.100 0.025 0.000 1.230 238 Y CB 0.157 38.614 38.460 -0.006 0.000 1.144 238 Y HN -0.173 nan 8.280 nan 0.000 0.529 239 D N 0.606 121.077 120.400 0.119 0.000 2.699 239 D HA -0.191 4.449 4.640 -0.000 0.000 0.239 239 D C -0.475 175.893 176.300 0.114 0.000 1.136 239 D CA 0.629 54.691 54.000 0.103 0.000 0.668 239 D CB -0.779 40.078 40.800 0.096 0.000 1.060 239 D HN 0.208 nan 8.370 nan 0.000 0.429 240 I N 0.992 121.627 120.570 0.108 0.000 2.359 240 I HA 0.119 4.288 4.170 -0.000 0.000 0.294 240 I C 1.077 177.215 176.117 0.036 0.000 0.987 240 I CA -0.462 60.877 61.300 0.065 0.000 1.225 240 I CB 1.632 39.646 38.000 0.022 0.000 1.366 240 I HN 0.009 nan 8.210 nan 0.000 0.466 241 Q N 5.575 125.398 119.800 0.038 0.000 2.289 241 Q HA 0.271 4.611 4.340 -0.000 0.000 0.273 241 Q C -0.923 175.114 176.000 0.061 0.000 1.029 241 Q CA 0.093 55.948 55.803 0.086 0.000 0.896 241 Q CB 0.610 29.440 28.738 0.154 0.000 1.182 241 Q HN 0.464 nan 8.270 nan 0.000 0.385 242 I N 3.817 124.426 120.570 0.066 0.000 2.336 242 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 242 I C 0.926 177.089 176.117 0.075 0.000 0.991 242 I CA -0.160 61.163 61.300 0.037 0.000 1.227 242 I CB 1.597 39.638 38.000 0.070 0.000 1.366 242 I HN 0.814 nan 8.210 nan 0.000 0.466 243 E N 5.241 125.456 120.200 0.026 0.000 2.079 243 E HA 0.319 4.669 4.350 -0.000 0.000 0.191 243 E C 0.210 176.898 176.600 0.147 0.000 0.961 243 E CA 0.355 56.809 56.400 0.091 0.000 0.823 243 E CB 0.565 30.232 29.700 -0.054 0.000 0.789 243 E HN 0.749 nan 8.360 nan 0.000 0.459 244 A N -0.625 122.318 122.820 0.206 0.000 2.597 244 A HA 0.592 4.912 4.320 -0.000 0.000 0.292 244 A C -0.198 177.564 177.584 0.298 0.000 1.057 244 A CA -0.212 51.986 52.037 0.268 0.000 0.674 244 A CB 1.030 20.214 19.000 0.307 0.000 1.278 244 A HN 0.495 nan 8.150 nan 0.000 0.416 245 G N -0.061 108.828 108.800 0.148 0.000 2.710 245 G HA2 0.197 4.157 3.960 -0.000 0.000 0.668 245 G HA3 0.197 4.157 3.960 -0.000 0.000 0.668 245 G C -3.159 171.642 174.900 -0.166 0.000 1.320 245 G CA -0.349 44.595 45.100 -0.260 0.000 0.860 245 G HN 0.941 nan 8.290 nan 0.000 0.538 246 P HA 0.453 nan 4.420 nan 0.000 0.271 246 P C -0.232 176.728 177.300 -0.568 0.000 1.216 246 P CA 0.212 63.052 63.100 -0.432 0.000 0.771 246 P CB 1.272 32.817 31.700 -0.259 0.000 0.864 247 D N 1.190 120.995 120.400 -0.992 0.000 3.182 247 D HA 0.289 4.928 4.640 -0.000 0.000 0.352 247 D C -1.497 174.305 176.300 -0.830 0.000 1.421 247 D CA -0.449 53.086 54.000 -0.776 0.000 0.912 247 D CB 1.332 41.784 40.800 -0.580 0.000 1.461 247 D HN 0.153 nan 8.370 nan 0.000 0.548 248 K N 0.667 120.866 120.400 -0.335 0.000 2.507 248 K HA 0.315 4.635 4.320 -0.000 0.000 0.251 248 K C -1.107 175.580 176.600 0.144 0.000 0.943 248 K CA -0.555 55.679 56.287 -0.089 0.000 0.794 248 K CB 0.990 33.441 32.500 -0.081 0.000 1.188 248 K HN 0.343 nan 8.250 nan 0.000 0.428 249 H N 2.377 121.616 119.070 0.282 0.000 2.722 249 H HA 0.062 4.618 4.556 -0.000 0.000 0.328 249 H C 1.165 176.454 175.328 -0.066 0.000 1.067 249 H CA 0.631 56.697 56.048 0.029 0.000 1.447 249 H CB 1.812 31.498 29.762 -0.127 0.000 1.469 249 H HN 1.010 nan 8.280 nan 0.000 0.544 250 G N 3.878 112.674 108.800 -0.006 0.000 2.408 250 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.217 250 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.217 250 G C 0.836 175.656 174.900 -0.133 0.000 1.150 250 G CA -0.006 45.092 45.100 -0.004 0.000 0.776 250 G HN 0.564 nan 8.290 nan 0.000 0.542 251 I N 2.177 122.411 120.570 -0.560 0.000 2.436 251 I HA 0.128 4.297 4.170 -0.000 0.000 0.289 251 I C 1.532 177.361 176.117 -0.481 0.000 1.083 251 I CA 0.995 61.821 61.300 -0.791 0.000 1.372 251 I CB 0.582 37.765 38.000 -1.361 0.000 1.408 251 I HN 0.410 nan 8.210 nan 0.000 0.516 252 T N 1.301 115.714 114.554 -0.235 0.000 6.412 252 T HA -0.316 4.034 4.350 -0.000 0.000 0.279 252 T C 0.521 175.322 174.700 0.168 0.000 2.177 252 T CA 0.850 62.941 62.100 -0.015 0.000 3.599 252 T CB -1.776 66.996 68.868 -0.160 0.000 1.259 252 T HN 0.781 nan 8.240 nan 0.000 1.146 253 Q N 0.648 120.513 119.800 0.109 0.000 2.423 253 Q HA -0.186 4.154 4.340 -0.000 0.000 0.332 253 Q C -0.035 176.043 176.000 0.129 0.000 1.355 253 Q CA 0.956 56.836 55.803 0.129 0.000 0.947 253 Q CB -2.160 26.673 28.738 0.158 0.000 1.189 253 Q HN 1.276 nan 8.270 nan 0.000 0.418 254 S N -0.820 114.956 115.700 0.126 0.000 2.454 254 S HA 0.486 4.956 4.470 -0.000 0.000 0.306 254 S C -0.213 174.313 174.600 -0.125 0.000 1.100 254 S CA -1.014 57.166 58.200 -0.032 0.000 1.087 254 S CB 2.032 65.365 63.200 0.222 0.000 1.019 254 S HN 0.276 nan 8.310 nan 0.000 0.480 255 Q N 2.471 122.038 119.800 -0.387 0.000 2.323 255 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 255 Q C -0.734 175.055 176.000 -0.351 0.000 1.022 255 Q CA -0.193 55.395 55.803 -0.357 0.000 0.919 255 Q CB 0.202 28.739 28.738 -0.335 0.000 1.220 255 Q HN 0.763 nan 8.270 nan 0.000 0.427 256 F N 1.222 120.938 119.950 -0.390 0.000 2.523 256 F HA 0.813 5.339 4.527 -0.000 0.000 0.329 256 F C -1.186 174.374 175.800 -0.400 0.000 1.061 256 F CA -1.694 56.044 58.000 -0.436 0.000 0.967 256 F CB 1.000 39.622 39.000 -0.631 0.000 1.218 256 F HN 0.290 nan 8.300 nan 0.000 0.480 257 L N 3.319 124.381 121.223 -0.267 0.000 2.580 257 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 257 L C -2.371 174.390 176.870 -0.182 0.000 0.955 257 L CA -0.626 54.122 54.840 -0.153 0.000 0.886 257 L CB 1.291 43.345 42.059 -0.007 0.000 1.263 257 L HN 0.647 nan 8.230 nan 0.000 0.406 258 Y N 4.754 125.128 120.300 0.123 0.000 2.335 258 Y HA 0.768 5.318 4.550 -0.001 0.000 0.338 258 Y C 0.278 176.042 175.900 -0.226 0.000 0.977 258 Y CA -0.585 57.485 58.100 -0.050 0.000 1.114 258 Y CB 1.942 40.369 38.460 -0.055 0.000 1.182 258 Y HN 0.525 nan 8.280 nan 0.000 0.463 259 V N -0.649 119.137 119.914 -0.214 0.000 3.160 259 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 259 V C -1.473 174.266 176.094 -0.591 0.000 1.181 259 V CA -1.458 60.595 62.300 -0.411 0.000 1.047 259 V CB 2.427 33.947 31.823 -0.504 0.000 1.068 259 V HN 0.393 nan 8.190 nan 0.000 0.441 260 F N 1.500 121.322 119.950 -0.214 0.000 2.402 260 F HA 0.676 5.203 4.527 -0.001 0.000 0.355 260 F C 0.411 175.957 175.800 -0.423 0.000 1.123 260 F CA -0.581 57.272 58.000 -0.247 0.000 1.021 260 F CB 1.465 40.341 39.000 -0.206 0.000 1.160 260 F HN 0.849 nan 8.300 nan 0.000 0.451 261 E N 4.051 123.972 120.200 -0.465 0.000 2.392 261 E HA 0.259 4.609 4.350 -0.000 0.000 0.259 261 E C -2.258 174.127 176.600 -0.358 0.000 1.108 261 E CA -1.579 54.258 56.400 -0.937 0.000 0.916 261 E CB -0.006 28.921 29.700 -1.288 0.000 0.989 261 E HN 0.243 nan 8.360 nan 0.000 0.432 262 P HA -0.211 nan 4.420 nan 0.000 0.218 262 P C 1.151 178.424 177.300 -0.045 0.000 1.152 262 P CA 2.209 65.263 63.100 -0.076 0.000 0.857 262 P CB 0.000 31.698 31.700 -0.005 0.000 0.787 263 G N -2.313 106.463 108.800 -0.041 0.000 2.534 263 G HA2 0.158 4.118 3.960 -0.000 0.000 0.217 263 G HA3 0.158 4.118 3.960 -0.000 0.000 0.217 263 G C 1.168 176.078 174.900 0.017 0.000 1.128 263 G CA 0.748 45.852 45.100 0.007 0.000 0.784 263 G HN 0.479 nan 8.290 nan 0.000 0.542 264 G N -0.768 108.039 108.800 0.013 0.000 2.211 264 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.201 264 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.201 264 G C 0.096 175.114 174.900 0.196 0.000 0.997 264 G CA -0.114 45.025 45.100 0.065 0.000 0.652 264 G HN 0.559 nan 8.290 nan 0.000 0.500 265 N N 0.557 119.342 118.700 0.142 0.000 2.530 265 N HA 0.481 5.221 4.740 -0.000 0.000 0.273 265 N C 0.295 175.936 175.510 0.217 0.000 1.173 265 N CA -0.374 52.778 53.050 0.171 0.000 0.967 265 N CB 0.731 39.291 38.487 0.123 0.000 1.109 265 N HN 0.384 nan 8.380 nan 0.000 0.453 266 R N 2.739 123.377 120.500 0.229 0.000 2.340 266 R HA 0.269 4.609 4.340 -0.000 0.000 0.300 266 R C -0.964 175.404 176.300 0.113 0.000 1.069 266 R CA -0.183 55.950 56.100 0.055 0.000 0.984 266 R CB 0.293 30.571 30.300 -0.037 0.000 1.003 266 R HN 0.492 nan 8.270 nan 0.000 0.459 267 I N 3.409 124.020 120.570 0.068 0.000 2.509 267 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 267 I C -0.169 176.089 176.117 0.235 0.000 1.020 267 I CA -0.584 60.864 61.300 0.247 0.000 1.088 267 I CB 1.701 39.887 38.000 0.309 0.000 1.267 267 I HN 0.738 nan 8.210 nan 0.000 0.430 268 E N 5.757 126.135 120.200 0.296 0.000 2.183 268 E HA 0.460 4.809 4.350 -0.000 0.000 0.271 268 E C -1.594 175.140 176.600 0.223 0.000 0.919 268 E CA -0.699 55.803 56.400 0.170 0.000 0.781 268 E CB 1.747 31.530 29.700 0.138 0.000 1.140 268 E HN 0.304 nan 8.360 nan 0.000 0.402 269 L N 5.094 126.416 121.223 0.164 0.000 2.272 269 L HA 0.402 4.741 4.340 -0.000 0.000 0.289 269 L C -0.578 176.424 176.870 0.221 0.000 1.032 269 L CA -0.420 54.526 54.840 0.177 0.000 0.810 269 L CB 0.545 42.768 42.059 0.273 0.000 1.205 269 L HN 0.600 nan 8.230 nan 0.000 0.422 270 F N 1.833 121.822 119.950 0.066 0.000 2.427 270 F HA 0.632 5.159 4.527 -0.000 0.000 0.346 270 F C 0.874 176.704 175.800 0.050 0.000 1.120 270 F CA -0.219 57.855 58.000 0.124 0.000 1.033 270 F CB 1.743 40.891 39.000 0.247 0.000 1.126 270 F HN 0.559 nan 8.300 nan 0.000 0.462 271 G N 4.026 112.721 108.800 -0.176 0.000 3.229 271 G HA2 0.108 4.068 3.960 -0.000 0.000 0.165 271 G HA3 0.108 4.068 3.960 -0.000 0.000 0.165 271 G C -0.487 174.314 174.900 -0.165 0.000 1.753 271 G CA -0.534 44.479 45.100 -0.145 0.000 1.054 271 G HN 0.630 nan 8.290 nan 0.000 0.544 272 E N 0.354 120.471 120.200 -0.139 0.000 2.452 272 E HA 0.249 4.598 4.350 -0.000 0.000 0.261 272 E C 1.501 178.230 176.600 0.216 0.000 0.987 272 E CA 0.101 56.508 56.400 0.013 0.000 0.926 272 E CB 1.156 30.854 29.700 -0.004 0.000 0.934 272 E HN 0.421 nan 8.360 nan 0.000 0.452 273 A N 3.990 127.095 122.820 0.475 0.000 1.997 273 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 273 A C 1.443 179.295 177.584 0.448 0.000 1.172 273 A CA 1.878 54.308 52.037 0.654 0.000 0.645 273 A CB -1.036 18.236 19.000 0.453 0.000 0.813 273 A HN 1.020 nan 8.150 nan 0.000 0.454 274 G N -1.974 106.989 108.800 0.270 0.000 2.554 274 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.253 274 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.253 274 G C 0.036 175.087 174.900 0.251 0.000 1.172 274 G CA 0.246 45.484 45.100 0.229 0.000 0.950 274 G HN 1.351 nan 8.290 nan 0.000 0.557 275 Y N 2.108 122.499 120.300 0.152 0.000 2.367 275 Y HA 0.706 5.256 4.550 -0.000 0.000 0.342 275 Y C 0.482 176.473 175.900 0.151 0.000 0.979 275 Y CA -0.958 57.203 58.100 0.101 0.000 1.161 275 Y CB 0.427 38.914 38.460 0.045 0.000 1.155 275 Y HN 0.523 nan 8.280 nan 0.000 0.503 276 L N 6.532 127.523 121.223 -0.387 0.000 2.312 276 L HA 0.244 4.584 4.340 -0.000 0.000 0.281 276 L C -0.447 176.076 176.870 -0.578 0.000 1.070 276 L CA -0.909 53.782 54.840 -0.248 0.000 0.805 276 L CB 0.743 42.732 42.059 -0.117 0.000 1.174 276 L HN 0.645 nan 8.230 nan 0.000 0.434 277 H N 3.977 122.861 119.070 -0.310 0.000 2.923 277 H HA 0.098 4.653 4.556 -0.000 0.000 0.251 277 H C 0.524 175.790 175.328 -0.103 0.000 1.741 277 H CA -0.352 55.581 56.048 -0.192 0.000 1.387 277 H CB 0.392 30.166 29.762 0.021 0.000 1.740 277 H HN 0.394 nan 8.280 nan 0.000 0.544 278 L N 0.299 121.469 121.223 -0.088 0.000 2.109 278 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 278 L C 0.979 177.870 176.870 0.035 0.000 1.086 278 L CA 0.981 55.810 54.840 -0.019 0.000 0.760 278 L CB -0.394 41.637 42.059 -0.047 0.000 0.910 278 L HN 0.535 nan 8.230 nan 0.000 0.437 279 D N 1.213 121.642 120.400 0.048 0.000 2.412 279 D HA -0.030 4.610 4.640 -0.000 0.000 0.257 279 D C -1.322 175.038 176.300 0.100 0.000 1.217 279 D CA -1.217 52.828 54.000 0.076 0.000 0.897 279 D CB 1.124 41.980 40.800 0.092 0.000 1.132 279 D HN 0.103 nan 8.370 nan 0.000 0.493 280 P HA -0.059 nan 4.420 nan 0.000 0.223 280 P C -0.052 177.302 177.300 0.090 0.000 1.151 280 P CA 0.739 63.901 63.100 0.103 0.000 0.787 280 P CB 0.291 32.055 31.700 0.107 0.000 0.788 281 D N -0.850 119.600 120.400 0.082 0.000 2.945 281 D HA 0.328 4.968 4.640 -0.000 0.000 0.366 281 D C -0.261 176.086 176.300 0.078 0.000 1.352 281 D CA -0.959 53.084 54.000 0.071 0.000 0.810 281 D CB -0.217 40.616 40.800 0.055 0.000 1.170 281 D HN -0.017 nan 8.370 nan 0.000 0.461 282 A N 0.392 123.276 122.820 0.107 0.000 2.440 282 A HA 0.385 4.704 4.320 -0.000 0.000 0.251 282 A C 0.382 178.032 177.584 0.110 0.000 1.089 282 A CA -0.339 51.768 52.037 0.117 0.000 0.779 282 A CB 0.486 19.590 19.000 0.174 0.000 1.022 282 A HN 0.254 nan 8.150 nan 0.000 0.492 283 E N 1.089 121.339 120.200 0.083 0.000 2.383 283 E HA 0.286 4.635 4.350 -0.000 0.000 0.264 283 E C 0.117 176.773 176.600 0.094 0.000 1.050 283 E CA 0.312 56.756 56.400 0.072 0.000 0.896 283 E CB 0.471 30.198 29.700 0.045 0.000 0.982 283 E HN 0.617 nan 8.360 nan 0.000 0.424 284 T N 4.883 119.494 114.554 0.095 0.000 2.934 284 T HA 0.058 4.408 4.350 -0.000 0.000 0.306 284 T C -0.242 174.518 174.700 0.100 0.000 1.042 284 T CA -0.054 62.119 62.100 0.121 0.000 1.145 284 T CB 0.251 69.187 68.868 0.114 0.000 0.982 284 T HN 0.164 nan 8.240 nan 0.000 0.544 285 K N 3.693 124.171 120.400 0.129 0.000 2.262 285 K HA 0.298 4.618 4.320 -0.000 0.000 0.282 285 K C -0.054 176.606 176.600 0.100 0.000 1.066 285 K CA -0.299 56.017 56.287 0.048 0.000 0.901 285 K CB 1.161 33.680 32.500 0.032 0.000 1.089 285 K HN 0.499 nan 8.250 nan 0.000 0.476 286 T N 3.354 117.919 114.554 0.019 0.000 2.749 286 T HA 0.322 4.672 4.350 -0.000 0.000 0.287 286 T C -0.348 174.379 174.700 0.045 0.000 0.970 286 T CA -0.572 61.592 62.100 0.108 0.000 0.980 286 T CB 0.281 69.197 68.868 0.080 0.000 0.924 286 T HN 0.303 nan 8.240 nan 0.000 0.456 287 W N 2.337 123.667 121.300 0.049 0.000 2.449 287 W HA 0.508 5.168 4.660 -0.001 0.000 0.331 287 W C 0.614 177.160 176.519 0.045 0.000 1.119 287 W CA -0.836 56.529 57.345 0.034 0.000 1.240 287 W CB 0.692 30.164 29.460 0.020 0.000 1.251 287 W HN 0.377 nan 8.180 nan 0.000 0.576 291 D N 0.894 121.349 120.400 0.092 0.000 2.613 291 D HA 0.451 5.091 4.640 -0.000 0.000 0.312 291 D C -0.178 176.233 176.300 0.185 0.000 1.202 291 D CA -0.289 53.776 54.000 0.108 0.000 0.825 291 D CB 0.296 41.146 40.800 0.083 0.000 1.113 291 D HN 0.441 nan 8.370 nan 0.000 0.502 292 I N 0.381 121.047 120.570 0.160 0.000 3.936 292 I HA 0.129 4.298 4.170 -0.000 0.000 0.330 292 I C 1.072 177.258 176.117 0.115 0.000 1.509 292 I CA -0.119 61.288 61.300 0.178 0.000 1.126 292 I CB 0.329 38.395 38.000 0.111 0.000 1.115 292 I HN 0.111 nan 8.210 nan 0.000 0.424 293 D N 0.734 121.205 120.400 0.117 0.000 2.103 293 D HA -0.205 4.434 4.640 -0.000 0.000 0.190 293 D C 1.598 177.956 176.300 0.097 0.000 0.997 293 D CA 2.136 56.193 54.000 0.095 0.000 0.833 293 D CB 0.163 41.014 40.800 0.085 0.000 0.961 293 D HN 0.300 nan 8.370 nan 0.000 0.447 294 T N 0.082 114.722 114.554 0.143 0.000 2.867 294 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 294 T C 1.900 176.643 174.700 0.072 0.000 1.057 294 T CA 1.189 63.380 62.100 0.151 0.000 1.136 294 T CB -0.497 68.507 68.868 0.227 0.000 0.874 294 T HN 0.248 nan 8.240 nan 0.000 0.466 295 G N 1.518 110.294 108.800 -0.040 0.000 2.440 295 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 295 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 295 G C 1.459 176.142 174.900 -0.363 0.000 1.154 295 G CA 0.540 45.241 45.100 -0.665 0.000 0.767 295 G HN 0.442 nan 8.290 nan 0.000 0.552 296 L N 0.011 121.157 121.223 -0.128 0.000 2.027 296 L HA 0.295 4.635 4.340 -0.000 0.000 0.206 296 L C 1.318 178.267 176.870 0.132 0.000 1.074 296 L CA 0.961 55.794 54.840 -0.011 0.000 0.745 296 L CB -0.328 41.771 42.059 0.066 0.000 0.898 296 L HN 0.339 nan 8.230 nan 0.000 0.433 297 A N -1.689 121.198 122.820 0.113 0.000 2.532 297 A HA 0.450 4.769 4.320 -0.000 0.000 0.296 297 A C 0.178 177.821 177.584 0.099 0.000 1.058 297 A CA -0.592 51.540 52.037 0.158 0.000 0.729 297 A CB 1.123 20.236 19.000 0.188 0.000 1.285 297 A HN -0.166 nan 8.150 nan 0.000 0.396 298 V N 2.191 122.153 119.914 0.080 0.000 2.453 298 V HA 0.038 4.157 4.120 -0.000 0.000 0.247 298 V C 1.980 178.094 176.094 0.034 0.000 1.048 298 V CA 2.383 64.715 62.300 0.054 0.000 1.049 298 V CB -0.940 30.904 31.823 0.035 0.000 0.672 298 V HN 1.051 nan 8.190 nan 0.000 0.457 299 G N -0.581 108.230 108.800 0.018 0.000 2.504 299 G HA2 0.385 4.345 3.960 -0.000 0.000 0.257 299 G HA3 0.385 4.345 3.960 -0.000 0.000 0.257 299 G C 0.994 175.909 174.900 0.024 0.000 1.451 299 G CA 0.215 45.316 45.100 0.001 0.000 1.059 299 G HN 0.398 nan 8.290 nan 0.000 0.550 300 G N -0.757 108.052 108.800 0.015 0.000 3.141 300 G HA2 0.429 4.389 3.960 -0.000 0.000 0.218 300 G HA3 0.429 4.389 3.960 -0.000 0.000 0.218 300 G C 0.807 175.737 174.900 0.049 0.000 1.170 300 G CA 0.873 45.992 45.100 0.031 0.000 0.769 300 G HN 0.908 nan 8.290 nan 0.000 0.546 301 A N -0.022 122.832 122.820 0.057 0.000 2.561 301 A HA 0.520 4.839 4.320 -0.000 0.000 0.234 301 A C 0.618 178.276 177.584 0.123 0.000 1.055 301 A CA 0.817 52.911 52.037 0.096 0.000 0.756 301 A CB 0.011 19.103 19.000 0.153 0.000 0.986 301 A HN 0.789 nan 8.150 nan 0.000 0.505 302 K N 2.886 123.360 120.400 0.123 0.000 2.450 302 K HA 0.610 4.930 4.320 -0.000 0.000 0.257 302 K C -0.735 175.948 176.600 0.137 0.000 0.953 302 K CA -0.490 55.876 56.287 0.132 0.000 0.844 302 K CB 0.844 33.417 32.500 0.123 0.000 1.103 302 K HN 0.703 nan 8.250 nan 0.000 0.429 303 L N 4.815 126.116 121.223 0.130 0.000 2.315 303 L HA 0.310 4.649 4.340 -0.000 0.000 0.283 303 L C -1.730 175.312 176.870 0.287 0.000 1.089 303 L CA -1.892 52.968 54.840 0.034 0.000 0.833 303 L CB 1.190 43.071 42.059 -0.297 0.000 1.170 303 L HN 0.597 nan 8.230 nan 0.000 0.442 304 P HA -0.118 nan 4.420 nan 0.000 0.271 304 P C 0.362 177.961 177.300 0.497 0.000 1.226 304 P CA -0.247 63.057 63.100 0.340 0.000 0.765 304 P CB 0.790 32.634 31.700 0.239 0.000 0.835 305 W N 6.854 128.409 121.300 0.424 0.000 2.388 305 W HA -0.133 4.527 4.660 -0.001 0.000 0.294 305 W C 1.189 177.921 176.519 0.356 0.000 1.212 305 W CA 1.526 59.163 57.345 0.487 0.000 1.271 305 W CB -0.129 29.491 29.460 0.268 0.000 1.126 305 W HN 0.437 nan 8.180 nan 0.000 0.535 306 E N 1.133 121.456 120.200 0.204 0.000 2.463 306 E HA -0.154 4.196 4.350 -0.000 0.000 0.201 306 E C 1.442 178.089 176.600 0.078 0.000 1.045 306 E CA 1.650 58.103 56.400 0.088 0.000 0.872 306 E CB -0.398 29.440 29.700 0.230 0.000 0.797 306 E HN 0.394 nan 8.360 nan 0.000 0.538 307 S N -1.295 114.446 115.700 0.069 0.000 3.916 307 S HA -0.039 4.430 4.470 -0.000 0.000 0.231 307 S C 1.733 176.337 174.600 0.006 0.000 1.161 307 S CA 0.087 58.313 58.200 0.044 0.000 0.938 307 S CB -0.833 62.414 63.200 0.078 0.000 1.170 307 S HN 0.164 nan 8.310 nan 0.000 0.508 308 Y N 2.380 122.632 120.300 -0.079 0.000 2.081 308 Y HA 0.013 4.563 4.550 -0.000 0.000 0.280 308 Y C 1.633 177.389 175.900 -0.240 0.000 1.163 308 Y CA 2.063 60.011 58.100 -0.254 0.000 1.135 308 Y CB -0.504 37.624 38.460 -0.553 0.000 0.970 308 Y HN 0.356 nan 8.280 nan 0.000 0.498 309 F N -1.061 118.889 119.950 0.000 0.000 2.797 309 F HA 0.056 4.583 4.527 -0.001 0.000 0.302 309 F C 1.979 177.589 175.800 -0.316 0.000 1.130 309 F CA 0.963 58.896 58.000 -0.111 0.000 1.387 309 F CB -0.178 38.877 39.000 0.090 0.000 1.107 309 F HN 0.127 nan 8.300 nan 0.000 0.577 310 T N -4.728 109.660 114.554 -0.277 0.000 2.964 310 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 310 T C -0.010 174.500 174.700 -0.318 0.000 0.982 310 T CA -0.051 61.802 62.100 -0.412 0.000 0.959 310 T CB -0.564 67.775 68.868 -0.882 0.000 1.141 310 T HN 0.091 nan 8.240 nan 0.000 0.494 311 Y N 1.969 121.943 120.300 -0.544 0.000 2.313 311 Y HA 0.629 5.179 4.550 -0.000 0.000 0.332 311 Y C 0.189 175.807 175.900 -0.471 0.000 1.071 311 Y CA -0.274 57.380 58.100 -0.742 0.000 1.169 311 Y CB 0.953 38.886 38.460 -0.879 0.000 1.192 311 Y HN 0.394 nan 8.280 nan 0.000 0.487 312 G N 2.573 110.783 108.800 -0.982 0.000 2.695 312 G HA2 0.524 4.484 3.960 -0.000 0.000 0.290 312 G HA3 0.524 4.484 3.960 -0.000 0.000 0.290 312 G C -1.498 172.927 174.900 -0.792 0.000 1.410 312 G CA -0.854 43.818 45.100 -0.715 0.000 0.844 312 G HN 0.705 nan 8.290 nan 0.000 0.478 313 T N -0.335 113.943 114.554 -0.460 0.000 2.856 313 T HA 0.782 5.132 4.350 -0.000 0.000 0.283 313 T C -2.853 171.745 174.700 -0.171 0.000 1.008 313 T CA -1.935 59.974 62.100 -0.319 0.000 0.997 313 T CB 2.677 71.434 68.868 -0.185 0.000 0.992 313 T HN 0.434 nan 8.240 nan 0.000 0.454 314 P HA 0.247 nan 4.420 nan 0.000 0.275 314 P C -0.501 176.667 177.300 -0.219 0.000 1.228 314 P CA -0.257 62.757 63.100 -0.143 0.000 0.786 314 P CB 1.089 32.739 31.700 -0.083 0.000 0.927 315 S N 2.547 118.111 115.700 -0.227 0.000 2.451 315 S HA 0.445 4.915 4.470 -0.000 0.000 0.301 315 S C -1.540 173.014 174.600 -0.076 0.000 1.116 315 S CA -1.712 56.356 58.200 -0.219 0.000 1.093 315 S CB 0.463 63.479 63.200 -0.308 0.000 1.017 315 S HN 0.202 nan 8.310 nan 0.000 0.482 316 P HA 0.082 nan 4.420 nan 0.000 0.220 316 P C -0.487 176.831 177.300 0.030 0.000 1.148 316 P CA 0.933 64.029 63.100 -0.006 0.000 0.803 316 P CB 0.120 31.825 31.700 0.008 0.000 0.782 317 L N -1.322 119.948 121.223 0.079 0.000 2.334 317 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 317 L C 0.749 177.689 176.870 0.115 0.000 1.020 317 L CA -1.136 53.767 54.840 0.105 0.000 0.812 317 L CB 1.484 43.644 42.059 0.168 0.000 1.264 317 L HN -0.158 nan 8.230 nan 0.000 0.439 318 S N 0.665 116.411 115.700 0.076 0.000 2.584 318 S HA 0.069 4.539 4.470 -0.000 0.000 0.270 318 S C 0.877 175.506 174.600 0.048 0.000 1.346 318 S CA -0.574 57.654 58.200 0.046 0.000 1.018 318 S CB 0.881 64.084 63.200 0.005 0.000 0.899 318 S HN 0.584 nan 8.310 nan 0.000 0.542 319 L N 0.987 122.165 121.223 -0.076 0.000 2.043 319 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 319 L C 1.778 178.512 176.870 -0.226 0.000 1.075 319 L CA 2.142 56.758 54.840 -0.373 0.000 0.752 319 L CB -1.274 40.348 42.059 -0.729 0.000 0.891 319 L HN 0.776 nan 8.230 nan 0.000 0.432 320 D N -0.748 119.566 120.400 -0.144 0.000 2.104 320 D HA -0.216 4.423 4.640 -0.000 0.000 0.194 320 D C 2.226 178.518 176.300 -0.013 0.000 0.994 320 D CA 1.549 55.502 54.000 -0.080 0.000 0.830 320 D CB -0.191 40.575 40.800 -0.058 0.000 0.959 320 D HN 0.536 nan 8.370 nan 0.000 0.452 321 Q N -0.688 119.121 119.800 0.016 0.000 2.124 321 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 321 Q C 2.163 178.214 176.000 0.084 0.000 0.977 321 Q CA 0.933 56.761 55.803 0.041 0.000 0.850 321 Q CB -0.116 28.647 28.738 0.042 0.000 0.901 321 Q HN 0.482 nan 8.270 nan 0.000 0.429 322 H N 0.977 120.075 119.070 0.047 0.000 2.321 322 H HA -0.083 4.472 4.556 -0.000 0.000 0.300 322 H C 1.908 177.331 175.328 0.158 0.000 1.087 322 H CA 1.457 57.589 56.048 0.140 0.000 1.319 322 H CB -0.036 29.800 29.762 0.122 0.000 1.379 322 H HN 0.226 nan 8.280 nan 0.000 0.501 323 I N 0.641 121.316 120.570 0.176 0.000 2.286 323 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 323 I C 2.628 178.797 176.117 0.086 0.000 1.115 323 I CA 1.411 62.786 61.300 0.126 0.000 1.392 323 I CB -0.210 37.813 38.000 0.038 0.000 1.065 323 I HN 0.243 nan 8.210 nan 0.000 0.418 324 E N 1.403 121.633 120.200 0.049 0.000 2.051 324 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 324 E C 2.125 178.732 176.600 0.012 0.000 0.991 324 E CA 1.494 57.912 56.400 0.031 0.000 0.799 324 E CB -0.084 29.625 29.700 0.014 0.000 0.748 324 E HN 0.232 nan 8.360 nan 0.000 0.449 325 K N -0.775 119.613 120.400 -0.021 0.000 2.009 325 K HA -0.185 4.134 4.320 -0.000 0.000 0.210 325 K C 1.378 177.858 176.600 -0.201 0.000 1.049 325 K CA 1.601 57.807 56.287 -0.135 0.000 0.929 325 K CB -0.320 32.054 32.500 -0.210 0.000 0.714 325 K HN 0.221 nan 8.250 nan 0.000 0.440 326 Y N 0.909 121.138 120.300 -0.118 0.000 2.519 326 Y HA 0.221 4.771 4.550 -0.001 0.000 0.311 326 Y C 0.753 176.747 175.900 0.157 0.000 1.207 326 Y CA 0.175 58.287 58.100 0.020 0.000 1.289 326 Y CB -0.609 37.758 38.460 -0.155 0.000 1.059 326 Y HN 0.295 nan 8.280 nan 0.000 0.507 327 A N 0.000 122.922 122.820 0.170 0.000 2.254 327 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 327 A CA 0.000 52.131 52.037 0.157 0.000 0.836 327 A CB 0.000 19.075 19.000 0.125 0.000 0.831 327 A HN 0.000 nan 8.150 nan 0.000 0.486