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 2fdc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VEGRFQLVAP YEPQGDQPQA IAKLVDGLRR GVKHQTLLGA TGTGKTFTIS DATA SEQUENCE NVIAQVNKPT LVIAHNKTLA GQLYSELKEF FPHNAVEYFV SYYDYYQPEA DATA SEQUENCE YVPQTDTYIE KDAKINDEID KLRHSATSAL FERRDVIIVA SVSCIYGLGS DATA SEQUENCE PEEYRELVVX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXIFPASHFV DATA SEQUENCE TREEKMRLAI QNIEQELEER LAELRAQGKL LEAQRLEQRT RYDLEMMREM DATA SEQUENCE GFCSGIENYS RHLALRPPGS TPYTLLDYFP DDFLIIVDES HVTLPQLRGM DATA SEQUENCE YNGDRARKQV LVDHGFRLPS ALDNRPLTFE EFEQKINQII YVSATPGPYE DATA SEQUENCE LEHSPGVVEQ IIRPTGLLDP TIDVRPTKGQ IDDLIGEIRE RVERNERTLV DATA SEQUENCE TTLTKKMAED LTDYLKEAGI KVAYLHXXXX XXERIEIIRD LRLGKYDVLV DATA SEQUENCE GINLLREGLD IPEVSLVAIL DADKEGFLRS ERSLIQTIGR AARNANGHVI DATA SEQUENCE MYADTITKSM EIAIQETKRR RAIQEEYNRK HGIVPRTVKK EIRD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.090 176.094 -0.007 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 E N -0.277 119.915 120.200 -0.013 0.000 3.529 2 E HA 0.424 4.774 4.350 -0.000 0.000 0.268 2 E C 0.175 176.756 176.600 -0.032 0.000 1.217 2 E CA 0.754 57.144 56.400 -0.017 0.000 1.787 2 E CB 1.290 30.981 29.700 -0.014 0.000 2.123 2 E HN 0.723 nan 8.360 nan 0.000 0.855 3 G N 0.934 109.701 108.800 -0.056 0.000 2.731 3 G HA2 0.688 4.648 3.960 -0.000 0.000 0.298 3 G HA3 0.688 4.648 3.960 -0.000 0.000 0.298 3 G C -1.502 173.303 174.900 -0.158 0.000 1.424 3 G CA -0.683 44.356 45.100 -0.101 0.000 1.029 3 G HN 0.297 nan 8.290 nan 0.000 0.518 4 R N 0.893 121.274 120.500 -0.199 0.000 2.664 4 R HA 0.403 4.743 4.340 -0.000 0.000 0.266 4 R C -1.560 174.628 176.300 -0.187 0.000 1.046 4 R CA -1.038 54.928 56.100 -0.224 0.000 0.885 4 R CB 0.996 31.263 30.300 -0.055 0.000 1.254 4 R HN 0.316 nan 8.270 nan 0.000 0.465 5 F N 1.294 121.303 119.950 0.100 0.000 2.484 5 F HA 0.176 4.703 4.527 -0.000 0.000 0.360 5 F C 0.935 176.863 175.800 0.214 0.000 1.101 5 F CA 0.121 58.238 58.000 0.195 0.000 1.251 5 F CB 1.036 40.172 39.000 0.227 0.000 1.132 5 F HN 0.389 nan 8.300 nan 0.000 0.570 6 Q N 4.885 124.968 119.800 0.472 0.000 2.523 6 Q HA 0.217 4.557 4.340 -0.000 0.000 0.251 6 Q C -1.207 174.857 176.000 0.107 0.000 1.033 6 Q CA -0.782 55.161 55.803 0.234 0.000 0.746 6 Q CB 0.906 29.743 28.738 0.166 0.000 1.189 6 Q HN 0.565 nan 8.270 nan 0.000 0.508 7 L N 3.817 125.000 121.223 -0.068 0.000 2.485 7 L HA 0.263 4.603 4.340 -0.000 0.000 0.275 7 L C -0.873 175.813 176.870 -0.306 0.000 1.207 7 L CA 0.634 55.217 54.840 -0.428 0.000 0.855 7 L CB 1.268 43.115 42.059 -0.354 0.000 1.114 7 L HN 0.431 nan 8.230 nan 0.000 0.485 8 V N 3.879 123.548 119.914 -0.407 0.000 2.569 8 V HA 0.849 4.969 4.120 -0.000 0.000 0.301 8 V C -0.439 175.381 176.094 -0.457 0.000 1.044 8 V CA -0.524 61.600 62.300 -0.293 0.000 0.874 8 V CB 1.496 33.227 31.823 -0.154 0.000 1.002 8 V HN 1.021 nan 8.190 nan 0.000 0.424 9 A N 5.821 128.392 122.820 -0.416 0.000 2.590 9 A HA 0.681 5.001 4.320 -0.000 0.000 0.309 9 A C -2.948 174.342 177.584 -0.490 0.000 1.039 9 A CA -0.721 50.957 52.037 -0.598 0.000 0.824 9 A CB 1.393 19.832 19.000 -0.933 0.000 1.247 9 A HN 0.577 nan 8.150 nan 0.000 0.394 10 P HA 0.345 nan 4.420 nan 0.000 0.237 10 P C -1.018 176.302 177.300 0.033 0.000 1.723 10 P CA 0.618 63.657 63.100 -0.100 0.000 0.882 10 P CB -1.382 30.323 31.700 0.008 0.000 1.810 11 Y N -3.856 116.402 120.300 -0.070 0.000 2.638 11 Y HA 0.487 5.037 4.550 -0.000 0.000 0.334 11 Y C -0.625 175.231 175.900 -0.074 0.000 1.182 11 Y CA -1.417 56.619 58.100 -0.107 0.000 1.102 11 Y CB 0.599 38.939 38.460 -0.200 0.000 1.343 11 Y HN -0.201 nan 8.280 nan 0.000 0.463 12 E N 2.512 122.775 120.200 0.105 0.000 2.322 12 E HA 0.428 4.778 4.350 -0.000 0.000 0.257 12 E C -2.477 174.178 176.600 0.091 0.000 1.155 12 E CA -2.459 54.019 56.400 0.130 0.000 0.936 12 E CB 0.938 30.697 29.700 0.098 0.000 1.130 12 E HN 0.507 nan 8.360 nan 0.000 0.465 13 P HA 0.038 nan 4.420 nan 0.000 0.282 13 P C -1.115 176.225 177.300 0.066 0.000 1.274 13 P CA 0.200 63.406 63.100 0.175 0.000 0.770 13 P CB 0.721 32.637 31.700 0.360 0.000 0.867 14 Q N 2.399 122.187 119.800 -0.019 0.000 2.934 14 Q HA 0.655 4.995 4.340 -0.000 0.000 0.219 14 Q C 0.484 176.452 176.000 -0.054 0.000 1.024 14 Q CA -0.701 55.091 55.803 -0.018 0.000 0.928 14 Q CB -0.063 28.655 28.738 -0.034 0.000 1.594 14 Q HN 0.460 nan 8.270 nan 0.000 0.485 15 G N 1.442 110.182 108.800 -0.101 0.000 2.564 15 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.273 15 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.273 15 G C -0.264 174.484 174.900 -0.252 0.000 1.242 15 G CA 0.379 45.325 45.100 -0.257 0.000 0.951 15 G HN 1.004 nan 8.290 nan 0.000 0.564 16 D N 0.116 120.367 120.400 -0.249 0.000 2.491 16 D HA 0.197 4.837 4.640 -0.000 0.000 0.228 16 D C 1.738 178.013 176.300 -0.042 0.000 1.183 16 D CA 0.613 54.534 54.000 -0.131 0.000 0.827 16 D CB 0.051 40.766 40.800 -0.143 0.000 0.989 16 D HN 0.712 nan 8.370 nan 0.000 0.494 17 Q N 0.248 120.039 119.800 -0.015 0.000 2.061 17 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 17 Q C -0.549 175.497 176.000 0.077 0.000 0.984 17 Q CA 1.605 57.442 55.803 0.055 0.000 0.846 17 Q CB -1.061 27.746 28.738 0.114 0.000 0.902 17 Q HN 0.342 nan 8.270 nan 0.000 0.421 18 P HA -0.243 nan 4.420 nan 0.000 0.215 18 P C 1.267 178.603 177.300 0.059 0.000 1.157 18 P CA 1.330 64.478 63.100 0.081 0.000 0.874 18 P CB -0.193 31.556 31.700 0.080 0.000 0.790 19 Q N 0.332 120.159 119.800 0.046 0.000 2.112 19 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 19 Q C 1.912 177.931 176.000 0.032 0.000 0.987 19 Q CA 2.606 58.431 55.803 0.037 0.000 0.858 19 Q CB -0.968 27.787 28.738 0.028 0.000 0.905 19 Q HN 0.158 nan 8.270 nan 0.000 0.420 20 A N 0.718 123.556 122.820 0.031 0.000 1.897 20 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 20 A C 2.269 179.873 177.584 0.033 0.000 1.181 20 A CA 1.167 53.221 52.037 0.029 0.000 0.620 20 A CB -0.595 18.423 19.000 0.029 0.000 0.821 20 A HN 0.417 nan 8.150 nan 0.000 0.443 21 I N 0.102 120.699 120.570 0.045 0.000 2.163 21 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 21 I C 2.980 179.114 176.117 0.029 0.000 1.085 21 I CA 1.125 62.449 61.300 0.039 0.000 1.347 21 I CB -0.484 37.550 38.000 0.056 0.000 1.044 21 I HN 0.347 nan 8.210 nan 0.000 0.408 22 A N 0.872 123.713 122.820 0.034 0.000 1.849 22 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 22 A C 2.365 179.961 177.584 0.020 0.000 1.202 22 A CA 2.307 54.361 52.037 0.028 0.000 0.629 22 A CB -0.759 18.261 19.000 0.033 0.000 0.834 22 A HN 0.312 nan 8.150 nan 0.000 0.447 23 K N -0.772 119.641 120.400 0.020 0.000 2.160 23 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 23 K C 1.868 178.474 176.600 0.009 0.000 1.047 23 K CA 1.478 57.774 56.287 0.016 0.000 0.930 23 K CB -0.293 32.217 32.500 0.018 0.000 0.720 23 K HN 0.539 nan 8.250 nan 0.000 0.450 24 L N -0.644 120.583 121.223 0.007 0.000 2.034 24 L HA -0.123 4.217 4.340 -0.000 0.000 0.203 24 L C 2.158 179.021 176.870 -0.012 0.000 1.074 24 L CA 0.574 55.411 54.840 -0.005 0.000 0.748 24 L CB -0.416 41.639 42.059 -0.008 0.000 0.905 24 L HN -0.042 nan 8.230 nan 0.000 0.439 25 V N 0.350 120.260 119.914 -0.006 0.000 2.546 25 V HA -0.337 3.783 4.120 -0.000 0.000 0.254 25 V C 2.239 178.331 176.094 -0.003 0.000 1.076 25 V CA 2.028 64.325 62.300 -0.005 0.000 1.087 25 V CB -0.576 31.251 31.823 0.006 0.000 0.674 25 V HN 0.558 nan 8.190 nan 0.000 0.470 26 D N 0.553 120.953 120.400 0.000 0.000 2.084 26 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 26 D C 2.261 178.557 176.300 -0.007 0.000 0.981 26 D CA 1.630 55.630 54.000 0.001 0.000 0.841 26 D CB -0.390 40.413 40.800 0.006 0.000 0.997 26 D HN 0.353 nan 8.370 nan 0.000 0.454 27 G N 1.375 110.170 108.800 -0.009 0.000 2.503 27 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.221 27 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.221 27 G C 2.064 176.946 174.900 -0.031 0.000 1.131 27 G CA 0.977 46.068 45.100 -0.016 0.000 0.756 27 G HN 0.341 nan 8.290 nan 0.000 0.572 28 L N -0.461 120.739 121.223 -0.037 0.000 1.955 28 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 28 L C 3.200 180.048 176.870 -0.037 0.000 1.072 28 L CA 1.669 56.478 54.840 -0.051 0.000 0.755 28 L CB -0.462 41.565 42.059 -0.053 0.000 0.888 28 L HN 0.134 nan 8.230 nan 0.000 0.432 29 R N -0.534 119.953 120.500 -0.022 0.000 2.096 29 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 29 R C 2.253 178.545 176.300 -0.013 0.000 1.127 29 R CA 0.798 56.890 56.100 -0.013 0.000 0.968 29 R CB -0.339 29.959 30.300 -0.003 0.000 0.861 29 R HN 0.224 nan 8.270 nan 0.000 0.440 30 R N 1.017 121.509 120.500 -0.014 0.000 2.369 30 R HA -0.052 4.288 4.340 -0.000 0.000 0.200 30 R C -0.020 176.268 176.300 -0.018 0.000 1.046 30 R CA 0.754 56.847 56.100 -0.012 0.000 1.057 30 R CB -0.211 30.084 30.300 -0.008 0.000 0.888 30 R HN 0.417 nan 8.270 nan 0.000 0.474 31 G N 1.003 109.786 108.800 -0.028 0.000 2.353 31 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.294 31 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.294 31 G C -0.418 174.455 174.900 -0.045 0.000 1.077 31 G CA 0.230 45.308 45.100 -0.038 0.000 1.098 31 G HN 0.166 nan 8.290 nan 0.000 0.511 32 V N 0.845 120.726 119.914 -0.055 0.000 2.435 32 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 32 V C 1.417 177.445 176.094 -0.110 0.000 1.030 32 V CA -0.046 62.220 62.300 -0.058 0.000 0.881 32 V CB 1.710 33.514 31.823 -0.032 0.000 0.983 32 V HN 0.516 nan 8.190 nan 0.000 0.445 33 K N 3.580 123.892 120.400 -0.146 0.000 1.973 33 K HA -0.021 4.299 4.320 -0.000 0.000 0.210 33 K C 0.739 177.090 176.600 -0.414 0.000 1.045 33 K CA 1.605 57.698 56.287 -0.324 0.000 0.937 33 K CB 0.007 32.265 32.500 -0.404 0.000 0.721 33 K HN 0.746 nan 8.250 nan 0.000 0.438 34 H N 0.123 119.178 119.070 -0.025 0.000 2.529 34 H HA 0.438 4.994 4.556 -0.000 0.000 0.348 34 H C -0.609 174.717 175.328 -0.004 0.000 1.152 34 H CA -0.594 55.449 56.048 -0.008 0.000 1.202 34 H CB 1.675 31.546 29.762 0.181 0.000 1.562 34 H HN 0.229 nan 8.280 nan 0.000 0.515 35 Q N 1.019 120.867 119.800 0.080 0.000 2.284 35 Q HA 0.284 4.624 4.340 -0.000 0.000 0.269 35 Q C -1.135 174.929 176.000 0.107 0.000 1.026 35 Q CA -0.615 55.227 55.803 0.066 0.000 0.831 35 Q CB 2.704 31.437 28.738 -0.009 0.000 1.322 35 Q HN 0.540 nan 8.270 nan 0.000 0.419 36 T N 2.515 117.164 114.554 0.158 0.000 2.788 36 T HA 0.338 4.688 4.350 -0.000 0.000 0.296 36 T C -0.768 173.994 174.700 0.104 0.000 1.009 36 T CA -0.491 61.724 62.100 0.191 0.000 0.949 36 T CB 0.434 69.417 68.868 0.193 0.000 0.946 36 T HN 0.300 nan 8.240 nan 0.000 0.453 37 L N 4.879 126.157 121.223 0.092 0.000 2.313 37 L HA 0.479 4.819 4.340 -0.000 0.000 0.282 37 L C -0.339 176.566 176.870 0.058 0.000 1.092 37 L CA -0.229 54.647 54.840 0.059 0.000 0.831 37 L CB 0.415 42.504 42.059 0.049 0.000 1.159 37 L HN 0.662 nan 8.230 nan 0.000 0.442 38 L N 6.142 127.386 121.223 0.035 0.000 2.603 38 L HA 0.542 4.882 4.340 -0.000 0.000 0.242 38 L C 0.414 177.286 176.870 0.003 0.000 1.169 38 L CA -0.398 54.452 54.840 0.016 0.000 1.029 38 L CB -0.023 42.040 42.059 0.007 0.000 1.361 38 L HN 0.828 nan 8.230 nan 0.000 0.439 39 G N 1.117 109.923 108.800 0.009 0.000 2.476 39 G HA2 0.595 4.555 3.960 -0.000 0.000 0.286 39 G HA3 0.595 4.555 3.960 -0.000 0.000 0.286 39 G C -0.503 174.390 174.900 -0.011 0.000 1.177 39 G CA -0.230 44.871 45.100 0.002 0.000 0.870 39 G HN 0.589 nan 8.290 nan 0.000 0.528 40 A N 0.924 123.732 122.820 -0.020 0.000 2.310 40 A HA 0.634 4.953 4.320 -0.000 0.000 0.299 40 A C 0.942 178.515 177.584 -0.020 0.000 1.147 40 A CA 0.052 52.072 52.037 -0.028 0.000 0.818 40 A CB 0.325 19.302 19.000 -0.038 0.000 1.096 40 A HN 1.585 nan 8.150 nan 0.000 0.495 41 T N 0.324 114.865 114.554 -0.021 0.000 2.666 41 T HA 0.375 4.725 4.350 -0.000 0.000 0.265 41 T C 0.991 175.684 174.700 -0.011 0.000 1.009 41 T CA 0.805 62.899 62.100 -0.010 0.000 1.238 41 T CB -0.751 68.108 68.868 -0.015 0.000 0.969 41 T HN 2.485 nan 8.240 nan 0.000 0.515 42 G N 1.951 110.749 108.800 -0.003 0.000 2.226 42 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.176 42 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.176 42 G C 0.009 174.896 174.900 -0.021 0.000 1.042 42 G CA 0.116 45.210 45.100 -0.010 0.000 0.732 42 G HN 1.206 nan 8.290 nan 0.000 0.494 43 T N -2.132 112.415 114.554 -0.012 0.000 2.644 43 T HA 0.707 5.057 4.350 -0.000 0.000 0.253 43 T C 2.034 176.741 174.700 0.012 0.000 0.910 43 T CA 0.912 63.000 62.100 -0.020 0.000 1.066 43 T CB 0.782 69.634 68.868 -0.027 0.000 1.484 43 T HN 0.931 nan 8.240 nan 0.000 0.560 44 G N 0.234 109.055 108.800 0.034 0.000 2.453 44 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.215 44 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.215 44 G C 1.112 176.102 174.900 0.151 0.000 1.201 44 G CA 1.618 46.788 45.100 0.118 0.000 0.784 44 G HN 0.919 nan 8.290 nan 0.000 0.545 45 K N -1.610 118.854 120.400 0.106 0.000 10.016 45 K HA -0.335 3.985 4.320 -0.000 0.000 0.490 45 K C 2.224 178.876 176.600 0.086 0.000 0.480 45 K CA 2.778 59.115 56.287 0.084 0.000 1.713 45 K CB -1.606 30.933 32.500 0.065 0.000 0.812 45 K HN 0.355 nan 8.250 nan 0.000 1.161 46 T N 0.498 115.098 114.554 0.077 0.000 2.746 46 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 46 T C 1.491 176.202 174.700 0.018 0.000 1.039 46 T CA 1.783 63.878 62.100 -0.008 0.000 1.142 46 T CB -0.352 68.460 68.868 -0.094 0.000 0.866 46 T HN 0.327 nan 8.240 nan 0.000 0.444 47 F N 1.895 121.896 119.950 0.085 0.000 2.113 47 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 47 F C 2.515 178.412 175.800 0.162 0.000 1.103 47 F CA 1.280 59.444 58.000 0.274 0.000 1.248 47 F CB -0.668 38.584 39.000 0.420 0.000 0.999 47 F HN 0.048 nan 8.300 nan 0.000 0.475 48 T N 0.929 115.677 114.554 0.323 0.000 2.684 48 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 48 T C 1.884 176.614 174.700 0.050 0.000 1.036 48 T CA 1.962 64.172 62.100 0.184 0.000 1.148 48 T CB -0.478 68.478 68.868 0.146 0.000 0.863 48 T HN 0.178 nan 8.240 nan 0.000 0.436 49 I N 0.892 121.478 120.570 0.026 0.000 2.439 49 I HA -0.065 4.105 4.170 -0.000 0.000 0.251 49 I C 2.481 178.562 176.117 -0.059 0.000 1.139 49 I CA 0.817 62.103 61.300 -0.024 0.000 1.438 49 I CB -0.289 37.695 38.000 -0.025 0.000 1.085 49 I HN 0.086 nan 8.210 nan 0.000 0.427 50 S N 0.463 116.126 115.700 -0.061 0.000 2.370 50 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 50 S C 1.740 176.339 174.600 -0.002 0.000 1.033 50 S CA 1.870 60.083 58.200 0.022 0.000 1.011 50 S CB -0.720 62.497 63.200 0.029 0.000 0.852 50 S HN 0.588 nan 8.310 nan 0.000 0.457 51 N N 0.650 119.265 118.700 -0.142 0.000 2.142 51 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 51 N C 1.587 177.066 175.510 -0.051 0.000 1.023 51 N CA 1.086 54.062 53.050 -0.123 0.000 0.852 51 N CB -0.214 38.191 38.487 -0.135 0.000 0.998 51 N HN 0.122 nan 8.380 nan 0.000 0.424 52 V N 1.686 121.571 119.914 -0.049 0.000 2.568 52 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 52 V C 1.999 178.047 176.094 -0.076 0.000 1.072 52 V CA 1.397 63.669 62.300 -0.047 0.000 1.084 52 V CB -0.492 31.302 31.823 -0.048 0.000 0.676 52 V HN 0.312 nan 8.190 nan 0.000 0.469 53 I N 0.437 120.926 120.570 -0.135 0.000 2.233 53 I HA -0.100 4.070 4.170 -0.000 0.000 0.243 53 I C 2.306 178.276 176.117 -0.245 0.000 1.093 53 I CA 1.377 62.502 61.300 -0.291 0.000 1.380 53 I CB -0.448 37.221 38.000 -0.552 0.000 1.067 53 I HN 0.249 nan 8.210 nan 0.000 0.413 54 A N -0.251 122.521 122.820 -0.080 0.000 2.265 54 A HA -0.010 4.310 4.320 -0.000 0.000 0.213 54 A C 1.844 179.519 177.584 0.152 0.000 1.255 54 A CA 0.662 52.795 52.037 0.161 0.000 0.862 54 A CB -0.336 18.830 19.000 0.277 0.000 0.852 54 A HN 0.513 nan 8.150 nan 0.000 0.484 55 Q N -1.457 118.397 119.800 0.090 0.000 2.619 55 Q HA 0.026 4.366 4.340 -0.000 0.000 0.230 55 Q C 1.947 177.998 176.000 0.085 0.000 0.871 55 Q CA 0.906 56.756 55.803 0.078 0.000 0.934 55 Q CB -0.028 28.735 28.738 0.041 0.000 1.183 55 Q HN 0.612 nan 8.270 nan 0.000 0.631 56 V N -0.518 119.434 119.914 0.064 0.000 2.759 56 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 56 V C 0.251 176.416 176.094 0.118 0.000 1.080 56 V CA 0.572 62.910 62.300 0.063 0.000 1.101 56 V CB -0.725 31.111 31.823 0.023 0.000 0.698 56 V HN 0.411 nan 8.190 nan 0.000 0.477 57 N N 1.661 120.494 118.700 0.222 0.000 2.586 57 N HA -0.172 4.568 4.740 -0.000 0.000 0.282 57 N C -0.320 175.346 175.510 0.260 0.000 1.171 57 N CA 1.252 54.508 53.050 0.343 0.000 0.733 57 N CB -0.576 38.020 38.487 0.182 0.000 0.910 57 N HN 0.764 nan 8.380 nan 0.000 0.548 58 K N 0.760 121.372 120.400 0.354 0.000 2.435 58 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 58 K C -2.523 174.280 176.600 0.338 0.000 0.954 58 K CA -1.658 54.771 56.287 0.236 0.000 0.820 58 K CB 2.499 35.064 32.500 0.110 0.000 1.292 58 K HN -0.023 nan 8.250 nan 0.000 0.436 59 P HA -0.003 nan 4.420 nan 0.000 0.276 59 P C -0.729 176.780 177.300 0.350 0.000 1.253 59 P CA -0.074 63.255 63.100 0.382 0.000 0.766 59 P CB 0.562 32.500 31.700 0.396 0.000 0.845 60 T N 1.461 116.180 114.554 0.276 0.000 2.885 60 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 60 T C -0.618 174.100 174.700 0.030 0.000 1.019 60 T CA -0.953 61.160 62.100 0.022 0.000 1.010 60 T CB 1.256 70.067 68.868 -0.094 0.000 1.022 60 T HN 0.160 nan 8.240 nan 0.000 0.466 61 L N 3.476 124.572 121.223 -0.213 0.000 2.298 61 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 61 L C -1.002 175.827 176.870 -0.067 0.000 1.013 61 L CA -0.734 54.032 54.840 -0.122 0.000 0.824 61 L CB 1.397 43.272 42.059 -0.307 0.000 1.221 61 L HN 0.680 nan 8.230 nan 0.000 0.418 62 V N 7.136 127.062 119.914 0.020 0.000 2.347 62 V HA 0.432 4.552 4.120 -0.000 0.000 0.280 62 V C 0.114 176.247 176.094 0.065 0.000 1.021 62 V CA -0.322 61.996 62.300 0.029 0.000 0.847 62 V CB 1.330 33.176 31.823 0.038 0.000 0.990 62 V HN 0.573 nan 8.190 nan 0.000 0.444 63 I N 5.029 125.637 120.570 0.064 0.000 2.330 63 I HA 0.642 4.812 4.170 -0.000 0.000 0.286 63 I C 0.495 176.666 176.117 0.089 0.000 1.025 63 I CA -0.218 61.129 61.300 0.078 0.000 1.197 63 I CB 1.397 39.445 38.000 0.080 0.000 1.358 63 I HN 0.635 nan 8.210 nan 0.000 0.467 64 A N 4.073 126.943 122.820 0.083 0.000 2.306 64 A HA 0.456 4.776 4.320 -0.000 0.000 0.330 64 A C 0.693 178.323 177.584 0.078 0.000 1.146 64 A CA -0.475 51.617 52.037 0.091 0.000 0.827 64 A CB 0.404 19.439 19.000 0.057 0.000 1.178 64 A HN 0.920 nan 8.150 nan 0.000 0.490 65 H N 0.959 120.038 119.070 0.015 0.000 2.372 65 H HA 0.039 4.595 4.556 -0.000 0.000 0.301 65 H C 0.547 175.875 175.328 -0.001 0.000 1.065 65 H CA 1.076 57.119 56.048 -0.009 0.000 1.364 65 H CB -0.135 29.605 29.762 -0.037 0.000 1.406 65 H HN 0.695 nan 8.280 nan 0.000 0.521 66 N N -0.606 117.782 118.700 -0.520 0.000 2.432 66 N HA 0.106 4.846 4.740 -0.000 0.000 0.292 66 N C 0.534 175.952 175.510 -0.154 0.000 1.193 66 N CA -1.002 51.867 53.050 -0.301 0.000 0.878 66 N CB 1.993 40.270 38.487 -0.351 0.000 1.252 66 N HN 0.177 nan 8.380 nan 0.000 0.520 67 K N -0.357 120.002 120.400 -0.068 0.000 2.076 67 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 67 K C 0.990 177.628 176.600 0.063 0.000 1.051 67 K CA 1.360 57.655 56.287 0.013 0.000 0.949 67 K CB -0.380 32.135 32.500 0.026 0.000 0.726 67 K HN 0.700 nan 8.250 nan 0.000 0.443 68 T N 2.090 116.658 114.554 0.022 0.000 2.699 68 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 68 T C 1.714 176.439 174.700 0.041 0.000 1.036 68 T CA 1.389 63.510 62.100 0.036 0.000 1.147 68 T CB -0.183 68.695 68.868 0.015 0.000 0.862 68 T HN 0.139 nan 8.240 nan 0.000 0.446 69 L N 0.745 121.966 121.223 -0.003 0.000 2.093 69 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 69 L C 2.621 179.533 176.870 0.070 0.000 1.085 69 L CA 1.508 56.353 54.840 0.008 0.000 0.755 69 L CB -0.694 41.317 42.059 -0.080 0.000 0.904 69 L HN 0.239 nan 8.230 nan 0.000 0.435 70 A N -0.817 122.063 122.820 0.099 0.000 1.898 70 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 70 A C 2.329 180.097 177.584 0.307 0.000 1.181 70 A CA 1.354 53.514 52.037 0.205 0.000 0.620 70 A CB -1.470 17.651 19.000 0.201 0.000 0.819 70 A HN 0.472 nan 8.150 nan 0.000 0.442 71 G N -0.842 108.114 108.800 0.261 0.000 2.462 71 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 71 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 71 G C 1.587 176.556 174.900 0.114 0.000 1.121 71 G CA 1.083 46.240 45.100 0.094 0.000 0.758 71 G HN 0.661 nan 8.290 nan 0.000 0.559 72 Q N -0.515 119.352 119.800 0.111 0.000 2.089 72 Q HA 0.219 4.559 4.340 -0.000 0.000 0.195 72 Q C 2.596 178.652 176.000 0.093 0.000 0.963 72 Q CA 0.303 56.160 55.803 0.090 0.000 0.834 72 Q CB -0.198 28.583 28.738 0.072 0.000 0.906 72 Q HN 0.377 nan 8.270 nan 0.000 0.452 73 L N 0.005 121.292 121.223 0.106 0.000 2.013 73 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 73 L C 2.432 179.370 176.870 0.114 0.000 1.073 73 L CA 1.698 56.589 54.840 0.084 0.000 0.753 73 L CB -0.511 41.611 42.059 0.105 0.000 0.890 73 L HN 0.299 nan 8.230 nan 0.000 0.432 74 Y N -0.097 120.236 120.300 0.054 0.000 2.070 74 Y HA -0.325 4.225 4.550 -0.000 0.000 0.279 74 Y C 2.986 178.902 175.900 0.027 0.000 1.134 74 Y CA 1.772 59.903 58.100 0.052 0.000 1.113 74 Y CB -0.710 37.772 38.460 0.036 0.000 0.981 74 Y HN 0.157 nan 8.280 nan 0.000 0.487 75 S N -0.054 115.639 115.700 -0.011 0.000 2.390 75 S HA -0.381 4.089 4.470 -0.000 0.000 0.234 75 S C 1.840 176.407 174.600 -0.056 0.000 1.063 75 S CA 2.325 60.470 58.200 -0.092 0.000 1.108 75 S CB -0.644 62.575 63.200 0.033 0.000 0.975 75 S HN 0.741 nan 8.310 nan 0.000 0.442 76 E N 0.598 120.811 120.200 0.021 0.000 2.006 76 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 76 E C 2.303 178.980 176.600 0.128 0.000 0.993 76 E CA 1.525 57.988 56.400 0.106 0.000 0.808 76 E CB -0.413 29.278 29.700 -0.015 0.000 0.764 76 E HN 0.486 nan 8.360 nan 0.000 0.449 77 L N 0.850 122.062 121.223 -0.019 0.000 2.129 77 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 77 L C 1.931 178.908 176.870 0.178 0.000 1.087 77 L CA 1.029 55.932 54.840 0.104 0.000 0.757 77 L CB -0.270 41.809 42.059 0.034 0.000 0.896 77 L HN -0.014 nan 8.230 nan 0.000 0.434 78 K N 0.271 120.631 120.400 -0.066 0.000 2.758 78 K HA -0.008 4.312 4.320 -0.000 0.000 0.250 78 K C 0.636 177.207 176.600 -0.049 0.000 1.268 78 K CA 0.206 56.407 56.287 -0.145 0.000 1.228 78 K CB 0.132 32.290 32.500 -0.569 0.000 1.715 78 K HN 0.131 nan 8.250 nan 0.000 0.334 79 E N 0.266 120.524 120.200 0.097 0.000 1.249 79 E HA -0.080 4.270 4.350 -0.000 0.000 0.209 79 E C 0.184 176.861 176.600 0.127 0.000 1.023 79 E CA 0.197 56.651 56.400 0.090 0.000 0.992 79 E CB -0.602 29.154 29.700 0.093 0.000 4.746 79 E HN 0.323 nan 8.360 nan 0.000 0.661 80 F N 0.394 120.334 119.950 -0.017 0.000 2.206 80 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 80 F C 1.081 176.628 175.800 -0.421 0.000 1.090 80 F CA 1.154 59.034 58.000 -0.200 0.000 1.323 80 F CB 0.166 39.058 39.000 -0.180 0.000 1.028 80 F HN -0.059 nan 8.300 nan 0.000 0.492 81 F N 0.551 120.606 119.950 0.176 0.000 2.531 81 F HA 0.352 4.879 4.527 -0.000 0.000 0.333 81 F C -1.859 173.987 175.800 0.077 0.000 1.292 81 F CA -2.372 55.715 58.000 0.146 0.000 1.184 81 F CB 0.136 39.251 39.000 0.192 0.000 1.426 81 F HN -0.221 nan 8.300 nan 0.000 0.559 82 P HA -0.082 nan 4.420 nan 0.000 0.242 82 P C 0.248 177.364 177.300 -0.306 0.000 1.197 82 P CA 1.163 64.193 63.100 -0.117 0.000 0.765 82 P CB 0.072 31.632 31.700 -0.233 0.000 0.936 83 H N -0.795 118.358 119.070 0.137 0.000 2.549 83 H HA 0.361 4.917 4.556 -0.000 0.000 0.253 83 H C -0.146 175.261 175.328 0.132 0.000 1.170 83 H CA -0.341 55.773 56.048 0.110 0.000 0.943 83 H CB 0.240 30.051 29.762 0.082 0.000 1.849 83 H HN 0.216 nan 8.280 nan 0.000 0.603 84 N N 0.031 118.870 118.700 0.231 0.000 2.902 84 N HA 0.472 5.212 4.740 -0.000 0.000 0.268 84 N C -0.762 174.833 175.510 0.142 0.000 1.450 84 N CA -0.771 52.391 53.050 0.187 0.000 0.819 84 N CB 1.049 39.707 38.487 0.285 0.000 1.540 84 N HN 0.124 nan 8.380 nan 0.000 0.545 85 A N 0.594 123.480 122.820 0.110 0.000 2.539 85 A HA 0.462 4.782 4.320 -0.000 0.000 0.306 85 A C -0.467 177.201 177.584 0.140 0.000 1.392 85 A CA -0.369 51.735 52.037 0.112 0.000 1.060 85 A CB -1.076 17.971 19.000 0.078 0.000 1.134 85 A HN 0.442 nan 8.150 nan 0.000 0.542 86 V N 1.043 121.048 119.914 0.151 0.000 2.378 86 V HA 0.664 4.784 4.120 -0.000 0.000 0.288 86 V C -0.558 175.730 176.094 0.324 0.000 1.016 86 V CA -0.833 61.577 62.300 0.183 0.000 0.840 86 V CB 1.138 33.022 31.823 0.102 0.000 0.994 86 V HN 0.707 nan 8.190 nan 0.000 0.431 87 E N 3.099 123.505 120.200 0.343 0.000 2.281 87 E HA 0.460 4.810 4.350 -0.000 0.000 0.262 87 E C -1.711 175.098 176.600 0.349 0.000 0.933 87 E CA -0.743 55.861 56.400 0.340 0.000 0.809 87 E CB 3.020 32.844 29.700 0.205 0.000 1.242 87 E HN 0.781 nan 8.360 nan 0.000 0.418 88 Y N 1.200 121.491 120.300 -0.015 0.000 2.787 88 Y HA 0.302 4.852 4.550 -0.000 0.000 0.352 88 Y C -1.432 174.438 175.900 -0.050 0.000 1.027 88 Y CA -1.163 56.819 58.100 -0.197 0.000 1.219 88 Y CB 0.131 38.157 38.460 -0.723 0.000 1.110 88 Y HN 0.453 nan 8.280 nan 0.000 0.614 89 F N 6.904 126.714 119.950 -0.233 0.000 2.451 89 F HA 0.516 5.043 4.527 -0.000 0.000 0.356 89 F C -0.321 175.278 175.800 -0.335 0.000 1.178 89 F CA -0.520 57.327 58.000 -0.254 0.000 1.210 89 F CB -0.147 38.752 39.000 -0.168 0.000 1.504 89 F HN 0.188 nan 8.300 nan 0.000 0.598 90 V N 1.161 120.745 119.914 -0.550 0.000 3.145 90 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 90 V C 0.127 176.002 176.094 -0.364 0.000 1.238 90 V CA -0.985 61.051 62.300 -0.440 0.000 1.066 90 V CB 1.039 32.494 31.823 -0.614 0.000 1.144 90 V HN 0.425 nan 8.190 nan 0.000 0.465 91 S N 0.161 115.737 115.700 -0.207 0.000 2.563 91 S HA 0.220 4.690 4.470 -0.000 0.000 0.284 91 S C -0.081 174.489 174.600 -0.050 0.000 1.331 91 S CA 0.560 58.706 58.200 -0.091 0.000 1.047 91 S CB -0.049 63.115 63.200 -0.060 0.000 0.859 91 S HN 1.535 nan 8.310 nan 0.000 0.514 92 Y N 2.653 122.776 120.300 -0.295 0.000 2.713 92 Y HA 0.528 5.078 4.550 -0.000 0.000 0.269 92 Y C -1.373 174.294 175.900 -0.387 0.000 1.106 92 Y CA -1.350 56.553 58.100 -0.328 0.000 1.174 92 Y CB -0.843 37.399 38.460 -0.364 0.000 1.186 92 Y HN 0.505 nan 8.280 nan 0.000 0.555 93 Y N 1.364 121.508 120.300 -0.260 0.000 2.345 93 Y HA 0.331 4.881 4.550 -0.000 0.000 0.331 93 Y C 0.697 176.558 175.900 -0.064 0.000 0.959 93 Y CA -1.016 56.957 58.100 -0.212 0.000 1.204 93 Y CB 1.180 39.550 38.460 -0.150 0.000 1.135 93 Y HN 0.182 nan 8.280 nan 0.000 0.477 94 D N 1.809 122.275 120.400 0.110 0.000 2.182 94 D HA -0.218 4.422 4.640 -0.000 0.000 0.201 94 D C -0.243 176.175 176.300 0.197 0.000 0.986 94 D CA 1.865 55.938 54.000 0.120 0.000 0.847 94 D CB 0.275 41.132 40.800 0.096 0.000 0.942 94 D HN 0.462 nan 8.370 nan 0.000 0.467 95 Y N -0.879 119.463 120.300 0.071 0.000 2.513 95 Y HA 0.409 4.959 4.550 -0.000 0.000 0.340 95 Y C -1.987 173.943 175.900 0.050 0.000 1.055 95 Y CA -1.214 56.909 58.100 0.039 0.000 1.020 95 Y CB 1.502 39.957 38.460 -0.008 0.000 1.301 95 Y HN -0.188 nan 8.280 nan 0.000 0.453 96 Y N 4.625 124.377 120.300 -0.913 0.000 2.441 96 Y HA 0.455 5.005 4.550 -0.000 0.000 0.334 96 Y C -1.628 173.729 175.900 -0.905 0.000 1.061 96 Y CA -0.636 56.973 58.100 -0.819 0.000 1.032 96 Y CB 1.751 39.795 38.460 -0.693 0.000 1.266 96 Y HN 0.647 nan 8.280 nan 0.000 0.441 97 Q N 8.518 127.842 119.800 -0.793 0.000 2.397 97 Q HA 0.461 4.801 4.340 -0.000 0.000 0.260 97 Q C -2.988 172.783 176.000 -0.382 0.000 1.002 97 Q CA -2.519 53.020 55.803 -0.439 0.000 0.716 97 Q CB 1.789 30.345 28.738 -0.304 0.000 1.258 97 Q HN 0.309 nan 8.270 nan 0.000 0.477 98 P HA -0.012 nan 4.420 nan 0.000 0.272 98 P C -0.509 176.703 177.300 -0.146 0.000 1.223 98 P CA -0.105 62.986 63.100 -0.015 0.000 0.784 98 P CB 0.677 32.419 31.700 0.071 0.000 0.923 99 E N 1.255 121.374 120.200 -0.135 0.000 2.491 99 E HA 0.254 4.604 4.350 -0.000 0.000 0.250 99 E C -0.703 175.798 176.600 -0.165 0.000 1.061 99 E CA -0.174 56.117 56.400 -0.182 0.000 0.942 99 E CB -0.036 29.637 29.700 -0.043 0.000 0.957 99 E HN 0.469 nan 8.360 nan 0.000 0.480 100 A N 4.743 127.403 122.820 -0.267 0.000 2.437 100 A HA 0.610 4.930 4.320 -0.000 0.000 0.288 100 A C -1.758 175.696 177.584 -0.216 0.000 1.201 100 A CA -0.672 51.250 52.037 -0.191 0.000 0.795 100 A CB 1.323 20.224 19.000 -0.165 0.000 1.359 100 A HN 0.668 nan 8.150 nan 0.000 0.435 101 Y N -0.047 120.061 120.300 -0.319 0.000 2.274 101 Y HA 0.448 4.998 4.550 -0.000 0.000 0.323 101 Y C -1.425 174.344 175.900 -0.219 0.000 1.171 101 Y CA -0.747 57.140 58.100 -0.355 0.000 1.163 101 Y CB 1.017 39.051 38.460 -0.710 0.000 1.183 101 Y HN 0.460 nan 8.280 nan 0.000 0.424 102 V N 9.809 129.340 119.914 -0.640 0.000 2.397 102 V HA 0.166 4.286 4.120 -0.000 0.000 0.262 102 V C -1.532 173.990 176.094 -0.954 0.000 1.047 102 V CA -0.922 61.028 62.300 -0.583 0.000 1.003 102 V CB 0.783 32.413 31.823 -0.322 0.000 1.037 102 V HN 0.698 nan 8.190 nan 0.000 0.480 103 P HA -0.133 nan 4.420 nan 0.000 0.217 103 P C 1.318 178.432 177.300 -0.310 0.000 1.151 103 P CA 0.935 63.601 63.100 -0.723 0.000 0.828 103 P CB 0.521 32.064 31.700 -0.261 0.000 0.788 104 Q N 0.254 119.930 119.800 -0.206 0.000 1.985 104 Q HA -0.133 4.207 4.340 -0.000 0.000 0.207 104 Q C 2.196 178.138 176.000 -0.096 0.000 0.996 104 Q CA 2.735 58.474 55.803 -0.106 0.000 0.851 104 Q CB -1.893 26.794 28.738 -0.085 0.000 0.921 104 Q HN 0.362 nan 8.270 nan 0.000 0.418 105 T N -1.789 112.691 114.554 -0.124 0.000 3.284 105 T HA 0.004 4.354 4.350 -0.000 0.000 0.252 105 T C 0.162 174.824 174.700 -0.063 0.000 1.144 105 T CA 0.554 62.605 62.100 -0.082 0.000 1.021 105 T CB -0.202 68.617 68.868 -0.082 0.000 0.984 105 T HN 0.318 nan 8.240 nan 0.000 0.545 106 D N 0.984 121.329 120.400 -0.091 0.000 2.702 106 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 106 D C -0.873 175.518 176.300 0.151 0.000 1.164 106 D CA 0.840 54.880 54.000 0.066 0.000 0.638 106 D CB -1.627 39.255 40.800 0.137 0.000 1.041 106 D HN 0.513 nan 8.370 nan 0.000 0.422 107 T N 2.107 116.635 114.554 -0.044 0.000 2.832 107 T HA 0.164 4.514 4.350 -0.000 0.000 0.313 107 T C -0.274 174.515 174.700 0.149 0.000 1.035 107 T CA -0.511 61.612 62.100 0.039 0.000 0.950 107 T CB 0.212 69.041 68.868 -0.066 0.000 0.984 107 T HN 0.165 nan 8.240 nan 0.000 0.486 108 Y N 5.466 125.904 120.300 0.230 0.000 2.452 108 Y HA 0.476 5.026 4.550 -0.000 0.000 0.348 108 Y C -0.252 175.660 175.900 0.021 0.000 0.985 108 Y CA -1.388 56.795 58.100 0.139 0.000 1.214 108 Y CB -0.136 38.448 38.460 0.206 0.000 1.136 108 Y HN 0.517 nan 8.280 nan 0.000 0.523 109 I N 6.363 126.620 120.570 -0.522 0.000 2.472 109 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 109 I C 0.103 175.649 176.117 -0.953 0.000 1.016 109 I CA -0.488 60.500 61.300 -0.520 0.000 1.348 109 I CB 1.092 38.898 38.000 -0.322 0.000 1.417 109 I HN 0.646 nan 8.210 nan 0.000 0.521 110 E N 5.033 124.876 120.200 -0.595 0.000 2.254 110 E HA 0.362 4.712 4.350 -0.000 0.000 0.261 110 E C -0.709 175.717 176.600 -0.289 0.000 1.051 110 E CA -1.131 54.999 56.400 -0.450 0.000 0.902 110 E CB 1.070 30.686 29.700 -0.139 0.000 1.168 110 E HN 0.366 nan 8.360 nan 0.000 0.423 111 K N 0.666 120.949 120.400 -0.195 0.000 2.339 111 K HA 0.070 4.390 4.320 -0.000 0.000 0.286 111 K C -1.310 175.146 176.600 -0.241 0.000 1.050 111 K CA -0.173 55.968 56.287 -0.243 0.000 0.956 111 K CB 0.548 32.939 32.500 -0.182 0.000 0.990 111 K HN 0.510 nan 8.250 nan 0.000 0.475 112 D N 2.995 123.192 120.400 -0.338 0.000 2.686 112 D HA 0.435 5.075 4.640 -0.000 0.000 0.249 112 D C -1.949 174.130 176.300 -0.368 0.000 1.260 112 D CA -0.336 53.538 54.000 -0.210 0.000 0.910 112 D CB 1.613 42.404 40.800 -0.015 0.000 1.323 112 D HN 0.538 nan 8.370 nan 0.000 0.561 113 A N 3.560 126.214 122.820 -0.277 0.000 2.398 113 A HA 0.663 4.983 4.320 -0.000 0.000 0.301 113 A C -1.001 176.622 177.584 0.065 0.000 1.041 113 A CA -0.887 50.993 52.037 -0.261 0.000 0.711 113 A CB 1.350 20.108 19.000 -0.404 0.000 1.240 113 A HN 0.256 nan 8.150 nan 0.000 0.420 114 K N 3.345 123.858 120.400 0.188 0.000 2.347 114 K HA 0.411 4.731 4.320 -0.000 0.000 0.262 114 K C -0.311 176.361 176.600 0.120 0.000 1.052 114 K CA -0.193 56.185 56.287 0.152 0.000 0.946 114 K CB 0.787 33.380 32.500 0.155 0.000 1.220 114 K HN 0.719 nan 8.250 nan 0.000 0.450 115 I N 1.750 122.334 120.570 0.023 0.000 2.892 115 I HA -0.049 4.121 4.170 -0.000 0.000 0.287 115 I C 0.900 176.982 176.117 -0.057 0.000 1.205 115 I CA 0.284 61.481 61.300 -0.173 0.000 1.409 115 I CB 0.398 38.348 38.000 -0.083 0.000 1.367 115 I HN 0.462 nan 8.210 nan 0.000 0.597 116 N N 3.917 122.582 118.700 -0.058 0.000 2.448 116 N HA 0.053 4.793 4.740 -0.000 0.000 0.279 116 N C 0.080 175.647 175.510 0.096 0.000 1.025 116 N CA -0.418 52.651 53.050 0.032 0.000 0.898 116 N CB 1.571 40.074 38.487 0.026 0.000 1.303 116 N HN 0.597 nan 8.380 nan 0.000 0.495 117 D N 2.849 123.298 120.400 0.082 0.000 2.097 117 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 117 D C 1.090 177.430 176.300 0.067 0.000 0.984 117 D CA 1.360 55.409 54.000 0.082 0.000 0.826 117 D CB 0.447 41.284 40.800 0.061 0.000 0.973 117 D HN 0.660 nan 8.370 nan 0.000 0.460 118 E N -0.096 120.140 120.200 0.061 0.000 2.130 118 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 118 E C 2.333 178.971 176.600 0.063 0.000 0.998 118 E CA 0.780 57.215 56.400 0.059 0.000 0.806 118 E CB -0.006 29.728 29.700 0.057 0.000 0.738 118 E HN 0.457 nan 8.360 nan 0.000 0.459 119 I N 0.404 121.012 120.570 0.064 0.000 2.480 119 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 119 I C 2.151 178.250 176.117 -0.030 0.000 1.124 119 I CA 0.760 62.083 61.300 0.038 0.000 1.444 119 I CB -0.129 37.889 38.000 0.030 0.000 1.098 119 I HN -0.009 nan 8.210 nan 0.000 0.428 120 D N 1.492 121.892 120.400 0.001 0.000 2.123 120 D HA -0.262 4.378 4.640 -0.000 0.000 0.196 120 D C 2.224 178.529 176.300 0.009 0.000 0.992 120 D CA 1.406 55.349 54.000 -0.094 0.000 0.833 120 D CB 0.051 40.839 40.800 -0.020 0.000 0.954 120 D HN 0.127 nan 8.370 nan 0.000 0.455 121 K N 0.171 120.596 120.400 0.041 0.000 2.001 121 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 121 K C 2.188 178.838 176.600 0.083 0.000 1.050 121 K CA 1.454 57.780 56.287 0.064 0.000 0.934 121 K CB -0.388 32.145 32.500 0.056 0.000 0.718 121 K HN 0.236 nan 8.250 nan 0.000 0.443 122 L N 0.556 121.813 121.223 0.057 0.000 2.131 122 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 122 L C 2.722 179.618 176.870 0.042 0.000 1.092 122 L CA 1.283 56.163 54.840 0.067 0.000 0.759 122 L CB -0.359 41.744 42.059 0.073 0.000 0.903 122 L HN 0.213 nan 8.230 nan 0.000 0.435 123 R N -1.328 119.131 120.500 -0.067 0.000 2.075 123 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 123 R C 2.344 178.661 176.300 0.028 0.000 1.126 123 R CA 1.005 57.003 56.100 -0.170 0.000 0.963 123 R CB -0.392 29.550 30.300 -0.596 0.000 0.858 123 R HN 0.447 nan 8.270 nan 0.000 0.435 124 H N -0.499 118.607 119.070 0.060 0.000 2.357 124 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 124 H C 2.281 177.623 175.328 0.023 0.000 1.082 124 H CA 1.612 57.695 56.048 0.058 0.000 1.342 124 H CB -0.087 29.650 29.762 -0.042 0.000 1.389 124 H HN 0.148 nan 8.280 nan 0.000 0.511 125 S N 0.392 116.188 115.700 0.159 0.000 2.402 125 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 125 S C 2.335 176.986 174.600 0.086 0.000 1.030 125 S CA 1.096 59.367 58.200 0.117 0.000 1.003 125 S CB -0.190 63.085 63.200 0.125 0.000 0.813 125 S HN 0.492 nan 8.310 nan 0.000 0.477 126 A N 0.881 123.752 122.820 0.085 0.000 1.855 126 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 126 A C 2.492 180.019 177.584 -0.096 0.000 1.191 126 A CA 2.240 54.297 52.037 0.034 0.000 0.613 126 A CB -1.642 17.435 19.000 0.128 0.000 0.829 126 A HN 0.756 nan 8.150 nan 0.000 0.442 127 T N -1.366 113.116 114.554 -0.119 0.000 2.915 127 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 127 T C 1.926 176.633 174.700 0.010 0.000 1.071 127 T CA 1.829 63.816 62.100 -0.187 0.000 1.132 127 T CB -0.582 68.055 68.868 -0.385 0.000 0.878 127 T HN 0.592 nan 8.240 nan 0.000 0.479 128 S N 1.931 117.589 115.700 -0.070 0.000 2.421 128 S HA 0.378 4.848 4.470 -0.000 0.000 0.224 128 S C 2.432 177.104 174.600 0.121 0.000 1.035 128 S CA 0.313 58.352 58.200 -0.268 0.000 0.953 128 S CB -0.676 62.219 63.200 -0.508 0.000 0.810 128 S HN 0.639 nan 8.310 nan 0.000 0.497 129 A N 1.354 124.224 122.820 0.083 0.000 2.119 129 A HA 0.322 4.642 4.320 -0.000 0.000 0.217 129 A C 2.099 179.702 177.584 0.032 0.000 1.153 129 A CA 0.572 52.667 52.037 0.097 0.000 0.692 129 A CB -0.659 18.385 19.000 0.074 0.000 0.799 129 A HN 0.508 nan 8.150 nan 0.000 0.458 130 L N -2.239 118.944 121.223 -0.067 0.000 2.240 130 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 130 L C 2.091 178.813 176.870 -0.247 0.000 1.106 130 L CA 1.000 55.680 54.840 -0.266 0.000 0.793 130 L CB -0.152 41.578 42.059 -0.549 0.000 0.927 130 L HN 0.491 nan 8.230 nan 0.000 0.446 131 F N -0.326 119.669 119.950 0.075 0.000 2.317 131 F HA -0.056 4.471 4.527 -0.000 0.000 0.293 131 F C 2.311 178.194 175.800 0.139 0.000 1.085 131 F CA 0.442 58.526 58.000 0.140 0.000 1.390 131 F CB 0.137 39.307 39.000 0.284 0.000 1.077 131 F HN -0.010 nan 8.300 nan 0.000 0.517 132 E N 0.586 120.990 120.200 0.339 0.000 1.998 132 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 132 E C 0.924 177.592 176.600 0.114 0.000 1.003 132 E CA 0.889 57.418 56.400 0.215 0.000 0.829 132 E CB -0.135 29.697 29.700 0.220 0.000 0.777 132 E HN 0.167 nan 8.360 nan 0.000 0.460 133 R N 0.392 120.937 120.500 0.074 0.000 2.596 133 R HA 0.373 4.713 4.340 -0.000 0.000 0.267 133 R C 0.227 176.521 176.300 -0.010 0.000 1.026 133 R CA -0.437 55.675 56.100 0.019 0.000 1.087 133 R CB 0.745 31.044 30.300 -0.001 0.000 1.132 133 R HN -0.000 nan 8.270 nan 0.000 0.531 134 R N 0.661 121.138 120.500 -0.039 0.000 2.700 134 R HA 0.107 4.447 4.340 -0.000 0.000 0.377 134 R C -0.795 175.445 176.300 -0.099 0.000 1.130 134 R CA -0.055 56.021 56.100 -0.040 0.000 1.055 134 R CB 0.341 30.630 30.300 -0.018 0.000 1.387 134 R HN 0.705 nan 8.270 nan 0.000 0.580 135 D N -0.111 120.177 120.400 -0.187 0.000 2.378 135 D HA 0.121 4.761 4.640 -0.000 0.000 0.265 135 D C -0.872 175.309 176.300 -0.198 0.000 1.229 135 D CA -0.426 53.269 54.000 -0.510 0.000 0.914 135 D CB 1.231 41.502 40.800 -0.882 0.000 1.140 135 D HN -0.148 nan 8.370 nan 0.000 0.516 136 V N 2.102 122.110 119.914 0.157 0.000 2.808 136 V HA 0.516 4.636 4.120 -0.000 0.000 0.308 136 V C -1.460 174.814 176.094 0.300 0.000 1.099 136 V CA -0.704 61.726 62.300 0.217 0.000 0.920 136 V CB 2.226 34.103 31.823 0.090 0.000 1.014 136 V HN 0.458 nan 8.190 nan 0.000 0.425 137 I N 7.295 127.986 120.570 0.202 0.000 2.382 137 I HA 0.512 4.682 4.170 -0.000 0.000 0.286 137 I C -0.616 175.607 176.117 0.177 0.000 1.002 137 I CA -0.390 60.982 61.300 0.119 0.000 1.135 137 I CB 1.747 39.705 38.000 -0.070 0.000 1.288 137 I HN 0.417 nan 8.210 nan 0.000 0.448 138 I N 6.852 127.559 120.570 0.228 0.000 2.355 138 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 138 I C -0.289 175.955 176.117 0.211 0.000 0.999 138 I CA -0.879 60.562 61.300 0.235 0.000 1.163 138 I CB 1.801 39.952 38.000 0.251 0.000 1.316 138 I HN 0.193 nan 8.210 nan 0.000 0.454 139 V N 6.251 126.312 119.914 0.245 0.000 2.408 139 V HA 0.546 4.666 4.120 -0.000 0.000 0.267 139 V C 0.561 176.746 176.094 0.152 0.000 1.047 139 V CA -0.234 62.199 62.300 0.222 0.000 0.937 139 V CB 0.790 32.812 31.823 0.331 0.000 0.999 139 V HN 0.825 nan 8.190 nan 0.000 0.472 140 A N 4.278 127.166 122.820 0.113 0.000 2.380 140 A HA 0.880 5.200 4.320 -0.000 0.000 0.315 140 A C 0.275 177.887 177.584 0.047 0.000 1.101 140 A CA -0.204 51.889 52.037 0.092 0.000 0.771 140 A CB 1.767 20.848 19.000 0.135 0.000 1.287 140 A HN 0.898 nan 8.150 nan 0.000 0.436 141 S N -0.109 115.599 115.700 0.013 0.000 2.607 141 S HA 0.345 4.815 4.470 -0.000 0.000 0.272 141 S C 0.788 175.425 174.600 0.062 0.000 1.166 141 S CA 0.272 58.474 58.200 0.004 0.000 1.021 141 S CB 0.075 63.240 63.200 -0.057 0.000 1.113 141 S HN 0.984 nan 8.310 nan 0.000 0.531 142 V N 1.760 121.710 119.914 0.059 0.000 3.510 142 V HA -0.001 4.119 4.120 -0.000 0.000 0.270 142 V C 2.453 178.672 176.094 0.209 0.000 1.201 142 V CA 1.046 63.404 62.300 0.096 0.000 1.166 142 V CB -1.464 30.407 31.823 0.081 0.000 0.825 142 V HN 0.946 nan 8.190 nan 0.000 0.484 143 S N 0.744 116.554 115.700 0.183 0.000 2.547 143 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 143 S C 1.865 176.698 174.600 0.387 0.000 0.980 143 S CA 0.923 59.278 58.200 0.258 0.000 0.941 143 S CB -1.172 62.061 63.200 0.055 0.000 0.763 143 S HN 0.856 nan 8.310 nan 0.000 0.532 144 C N 1.122 120.599 119.300 0.296 0.000 2.491 144 C HA 0.367 4.827 4.460 -0.000 0.000 0.277 144 C C 2.041 177.116 174.990 0.142 0.000 1.455 144 C CA -0.286 58.834 59.018 0.171 0.000 1.758 144 C CB -1.933 25.833 27.740 0.044 0.000 1.745 144 C HN 0.787 nan 8.230 nan 0.000 0.558 145 I N -4.088 116.582 120.570 0.166 0.000 3.883 145 I HA 0.383 4.553 4.170 -0.000 0.000 0.326 145 I C 0.394 176.523 176.117 0.020 0.000 1.283 145 I CA -0.466 60.881 61.300 0.079 0.000 1.161 145 I CB -0.512 37.477 38.000 -0.018 0.000 1.012 145 I HN 0.133 nan 8.210 nan 0.000 0.421 146 Y N 2.421 122.783 120.300 0.104 0.000 2.326 146 Y HA 0.597 5.147 4.550 -0.000 0.000 0.324 146 Y C 1.541 177.530 175.900 0.148 0.000 1.291 146 Y CA -0.174 57.996 58.100 0.116 0.000 1.348 146 Y CB 0.674 39.194 38.460 0.101 0.000 1.294 146 Y HN 0.053 nan 8.280 nan 0.000 0.525 147 G N 1.478 110.487 108.800 0.349 0.000 2.484 147 G HA2 0.339 4.299 3.960 -0.000 0.000 0.235 147 G HA3 0.339 4.299 3.960 -0.000 0.000 0.235 147 G C -1.217 173.916 174.900 0.389 0.000 1.282 147 G CA 0.046 45.351 45.100 0.342 0.000 0.857 147 G HN 0.386 nan 8.290 nan 0.000 0.571 148 L N 0.387 121.756 121.223 0.243 0.000 2.568 148 L HA 0.700 5.039 4.340 -0.000 0.000 0.257 148 L C 0.664 177.496 176.870 -0.062 0.000 1.024 148 L CA -0.301 54.439 54.840 -0.167 0.000 0.854 148 L CB 1.757 43.676 42.059 -0.233 0.000 1.460 148 L HN 0.795 nan 8.230 nan 0.000 0.409 149 G N 0.020 108.631 108.800 -0.316 0.000 2.569 149 G HA2 0.347 4.307 3.960 -0.000 0.000 0.249 149 G HA3 0.347 4.307 3.960 -0.000 0.000 0.249 149 G C -0.338 174.473 174.900 -0.149 0.000 1.216 149 G CA -0.076 44.974 45.100 -0.084 0.000 0.845 149 G HN 0.617 nan 8.290 nan 0.000 0.568 150 S N 1.396 116.777 115.700 -0.532 0.000 2.544 150 S HA 0.125 4.595 4.470 -0.000 0.000 0.290 150 S C -0.433 173.838 174.600 -0.548 0.000 1.276 150 S CA -0.821 56.681 58.200 -1.163 0.000 1.075 150 S CB 0.952 63.421 63.200 -1.218 0.000 0.849 150 S HN 0.428 nan 8.310 nan 0.000 0.494 151 P HA -0.066 nan 4.420 nan 0.000 0.220 151 P C 0.667 177.814 177.300 -0.255 0.000 1.148 151 P CA 0.968 63.694 63.100 -0.624 0.000 0.803 151 P CB 0.164 31.448 31.700 -0.693 0.000 0.782 152 E N 0.811 120.889 120.200 -0.204 0.000 2.006 152 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 152 E C 2.084 178.590 176.600 -0.156 0.000 0.993 152 E CA 1.132 57.440 56.400 -0.154 0.000 0.808 152 E CB -1.239 28.405 29.700 -0.093 0.000 0.764 152 E HN 0.186 nan 8.360 nan 0.000 0.449 153 E N -0.344 119.774 120.200 -0.136 0.000 2.284 153 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 153 E C 1.658 178.237 176.600 -0.034 0.000 1.008 153 E CA 0.835 57.184 56.400 -0.085 0.000 0.829 153 E CB -0.268 29.384 29.700 -0.079 0.000 0.744 153 E HN 0.403 nan 8.360 nan 0.000 0.491 154 Y N 0.335 120.528 120.300 -0.177 0.000 2.153 154 Y HA -0.017 4.533 4.550 -0.000 0.000 0.289 154 Y C 2.344 178.189 175.900 -0.091 0.000 1.127 154 Y CA 2.086 60.127 58.100 -0.098 0.000 1.131 154 Y CB -0.195 38.225 38.460 -0.067 0.000 0.995 154 Y HN -0.059 nan 8.280 nan 0.000 0.505 155 R N 0.359 120.637 120.500 -0.369 0.000 2.140 155 R HA -0.063 4.277 4.340 -0.000 0.000 0.213 155 R C 1.981 178.101 176.300 -0.300 0.000 1.059 155 R CA 0.975 56.809 56.100 -0.443 0.000 1.000 155 R CB -0.216 29.666 30.300 -0.697 0.000 0.910 155 R HN 0.436 nan 8.270 nan 0.000 0.455 156 E N 0.418 120.479 120.200 -0.231 0.000 2.510 156 E HA -0.078 4.272 4.350 -0.000 0.000 0.202 156 E C -0.411 176.112 176.600 -0.128 0.000 1.072 156 E CA 0.473 56.779 56.400 -0.156 0.000 0.883 156 E CB 0.159 29.789 29.700 -0.117 0.000 0.818 156 E HN 0.277 nan 8.360 nan 0.000 0.548 157 L N 1.075 122.213 121.223 -0.143 0.000 2.470 157 L HA 0.404 4.744 4.340 -0.000 0.000 0.253 157 L C -1.129 175.649 176.870 -0.154 0.000 1.163 157 L CA -0.612 54.160 54.840 -0.114 0.000 0.932 157 L CB 1.884 43.903 42.059 -0.065 0.000 1.213 157 L HN -0.174 nan 8.230 nan 0.000 0.485 158 V N 2.166 121.972 119.914 -0.180 0.000 2.711 158 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 158 V C -0.086 175.879 176.094 -0.214 0.000 1.097 158 V CA -0.342 61.820 62.300 -0.230 0.000 0.906 158 V CB 2.808 34.410 31.823 -0.368 0.000 1.015 158 V HN 0.223 nan 8.190 nan 0.000 0.427 244 F N 2.141 122.027 119.950 -0.105 0.000 2.669 244 F HA 0.425 4.952 4.527 -0.000 0.000 0.315 244 F C -2.613 173.114 175.800 -0.122 0.000 1.109 244 F CA -1.575 56.338 58.000 -0.145 0.000 1.028 244 F CB 1.867 40.832 39.000 -0.058 0.000 1.287 244 F HN -0.274 nan 8.300 nan 0.000 0.452 245 P HA 0.183 nan 4.420 nan 0.000 0.268 245 P C -0.134 177.190 177.300 0.039 0.000 1.204 245 P CA -0.022 63.125 63.100 0.077 0.000 0.768 245 P CB 1.117 32.885 31.700 0.113 0.000 0.842 246 A N 1.593 124.380 122.820 -0.054 0.000 2.235 246 A HA 0.187 4.507 4.320 -0.000 0.000 0.208 246 A C 0.926 178.439 177.584 -0.119 0.000 1.172 246 A CA 0.669 52.564 52.037 -0.237 0.000 0.786 246 A CB -0.279 18.642 19.000 -0.130 0.000 0.804 246 A HN 0.501 nan 8.150 nan 0.000 0.479 247 S N -2.062 113.715 115.700 0.127 0.000 2.548 247 S HA 0.484 4.954 4.470 -0.000 0.000 0.276 247 S C -0.028 174.692 174.600 0.200 0.000 1.129 247 S CA -0.571 57.779 58.200 0.250 0.000 0.931 247 S CB 0.681 64.047 63.200 0.277 0.000 1.068 247 S HN 0.426 nan 8.310 nan 0.000 0.480 248 H N 2.796 121.974 119.070 0.179 0.000 2.547 248 H HA 0.274 4.830 4.556 -0.000 0.000 0.266 248 H C -0.295 174.787 175.328 -0.410 0.000 0.988 248 H CA 0.802 56.686 56.048 -0.274 0.000 1.147 248 H CB 0.021 29.312 29.762 -0.786 0.000 1.365 248 H HN 0.513 nan 8.280 nan 0.000 0.589 249 F N -0.046 120.053 119.950 0.247 0.000 2.850 249 F HA 0.160 4.687 4.527 -0.000 0.000 0.329 249 F C 0.192 176.097 175.800 0.174 0.000 1.182 249 F CA -0.902 57.223 58.000 0.207 0.000 1.270 249 F CB 0.296 39.420 39.000 0.207 0.000 0.979 249 F HN -0.118 nan 8.300 nan 0.000 0.506 250 V N 0.408 120.487 119.914 0.274 0.000 2.359 250 V HA 0.247 4.367 4.120 -0.000 0.000 0.248 250 V C 0.479 176.659 176.094 0.144 0.000 1.091 250 V CA -0.412 62.003 62.300 0.192 0.000 1.103 250 V CB -0.993 30.916 31.823 0.143 0.000 1.176 250 V HN 0.422 nan 8.190 nan 0.000 0.488 251 T N 3.787 118.431 114.554 0.149 0.000 2.749 251 T HA 0.472 4.822 4.350 -0.000 0.000 0.295 251 T C 0.387 175.134 174.700 0.077 0.000 0.936 251 T CA -0.760 61.410 62.100 0.116 0.000 1.060 251 T CB 0.689 69.641 68.868 0.139 0.000 0.904 251 T HN 0.784 nan 8.240 nan 0.000 0.500 252 R N 1.973 122.506 120.500 0.055 0.000 2.873 252 R HA 0.023 4.363 4.340 -0.000 0.000 0.267 252 R C 1.006 177.327 176.300 0.034 0.000 1.009 252 R CA -0.370 55.750 56.100 0.034 0.000 1.152 252 R CB 0.322 30.635 30.300 0.022 0.000 1.047 252 R HN 0.699 nan 8.270 nan 0.000 0.470 253 E N 1.084 121.296 120.200 0.020 0.000 2.447 253 E HA -0.054 4.295 4.350 -0.000 0.000 0.195 253 E C 1.108 177.718 176.600 0.017 0.000 1.028 253 E CA 0.419 56.829 56.400 0.017 0.000 0.876 253 E CB 0.198 29.901 29.700 0.006 0.000 0.885 253 E HN 0.461 nan 8.360 nan 0.000 0.500 254 E N 1.032 121.242 120.200 0.017 0.000 2.158 254 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 254 E C 1.675 178.291 176.600 0.027 0.000 0.982 254 E CA 0.553 56.963 56.400 0.017 0.000 0.823 254 E CB 0.249 29.957 29.700 0.014 0.000 0.766 254 E HN 0.143 nan 8.360 nan 0.000 0.468 255 K N 0.343 120.764 120.400 0.036 0.000 2.007 255 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 255 K C 2.187 178.820 176.600 0.055 0.000 1.047 255 K CA 0.683 57.001 56.287 0.051 0.000 0.937 255 K CB -0.553 31.984 32.500 0.062 0.000 0.718 255 K HN 0.079 nan 8.250 nan 0.000 0.438 256 M N 1.785 121.416 119.600 0.052 0.000 2.103 256 M HA -0.237 4.243 4.480 -0.000 0.000 0.255 256 M C 2.095 178.413 176.300 0.030 0.000 1.074 256 M CA 1.725 57.053 55.300 0.046 0.000 1.090 256 M CB -0.165 32.457 32.600 0.037 0.000 1.325 256 M HN 0.049 nan 8.290 nan 0.000 0.403 257 R N -0.848 119.666 120.500 0.023 0.000 2.073 257 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 257 R C 2.176 178.487 176.300 0.019 0.000 1.134 257 R CA 1.799 57.907 56.100 0.014 0.000 0.952 257 R CB -0.953 29.353 30.300 0.011 0.000 0.850 257 R HN 0.400 nan 8.270 nan 0.000 0.433 258 L N 0.639 121.880 121.223 0.030 0.000 2.109 258 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 258 L C 2.222 179.121 176.870 0.049 0.000 1.086 258 L CA 1.661 56.524 54.840 0.038 0.000 0.760 258 L CB -0.482 41.604 42.059 0.045 0.000 0.910 258 L HN 0.101 nan 8.230 nan 0.000 0.437 259 A N -0.103 122.755 122.820 0.062 0.000 1.877 259 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 259 A C 2.275 179.876 177.584 0.029 0.000 1.186 259 A CA 2.035 54.126 52.037 0.090 0.000 0.620 259 A CB -0.868 18.204 19.000 0.121 0.000 0.822 259 A HN 0.477 nan 8.150 nan 0.000 0.443 260 I N -0.395 120.175 120.570 -0.000 0.000 2.208 260 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 260 I C 2.802 178.891 176.117 -0.048 0.000 1.097 260 I CA 1.727 63.000 61.300 -0.045 0.000 1.363 260 I CB -0.447 37.526 38.000 -0.044 0.000 1.051 260 I HN 0.481 nan 8.210 nan 0.000 0.413 261 Q N 0.272 120.060 119.800 -0.020 0.000 2.084 261 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 261 Q C 2.005 177.993 176.000 -0.020 0.000 0.978 261 Q CA 1.312 57.106 55.803 -0.015 0.000 0.844 261 Q CB -0.193 28.547 28.738 0.003 0.000 0.898 261 Q HN 0.488 nan 8.270 nan 0.000 0.426 262 N N 0.646 119.341 118.700 -0.009 0.000 2.223 262 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 262 N C 1.737 177.135 175.510 -0.187 0.000 1.016 262 N CA 1.033 54.081 53.050 -0.003 0.000 0.863 262 N CB -0.058 38.514 38.487 0.142 0.000 0.983 262 N HN 0.281 nan 8.380 nan 0.000 0.429 263 I N 1.399 121.786 120.570 -0.304 0.000 2.202 263 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 263 I C 1.983 178.019 176.117 -0.135 0.000 1.091 263 I CA 1.011 62.089 61.300 -0.370 0.000 1.368 263 I CB -0.233 37.645 38.000 -0.204 0.000 1.058 263 I HN 0.082 nan 8.210 nan 0.000 0.410 264 E N 0.501 120.653 120.200 -0.080 0.000 2.085 264 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 264 E C 2.227 178.815 176.600 -0.021 0.000 0.994 264 E CA 1.026 57.405 56.400 -0.036 0.000 0.801 264 E CB -0.105 29.578 29.700 -0.028 0.000 0.743 264 E HN 0.464 nan 8.360 nan 0.000 0.453 265 Q N 0.408 120.195 119.800 -0.022 0.000 2.167 265 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 265 Q C 2.020 178.029 176.000 0.016 0.000 0.970 265 Q CA 1.069 56.873 55.803 0.003 0.000 0.855 265 Q CB -0.074 28.674 28.738 0.016 0.000 0.911 265 Q HN 0.430 nan 8.270 nan 0.000 0.438 266 E N 0.399 120.605 120.200 0.009 0.000 2.072 266 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 266 E C 2.036 178.657 176.600 0.035 0.000 0.982 266 E CA 0.406 56.835 56.400 0.048 0.000 0.803 266 E CB 0.033 29.789 29.700 0.093 0.000 0.755 266 E HN 0.149 nan 8.360 nan 0.000 0.453 267 L N 1.764 122.999 121.223 0.019 0.000 2.012 267 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 267 L C 1.901 178.779 176.870 0.014 0.000 1.073 267 L CA 2.056 56.909 54.840 0.021 0.000 0.748 267 L CB -0.441 41.630 42.059 0.021 0.000 0.891 267 L HN 0.117 nan 8.230 nan 0.000 0.431 268 E N -0.777 119.429 120.200 0.010 0.000 2.204 268 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 268 E C 2.066 178.672 176.600 0.010 0.000 0.990 268 E CA 1.286 57.690 56.400 0.007 0.000 0.821 268 E CB -0.012 29.691 29.700 0.005 0.000 0.750 268 E HN 0.609 nan 8.360 nan 0.000 0.477 269 E N 0.181 120.391 120.200 0.017 0.000 2.016 269 E HA -0.185 4.164 4.350 -0.000 0.000 0.190 269 E C 2.102 178.712 176.600 0.016 0.000 0.985 269 E CA 0.824 57.236 56.400 0.020 0.000 0.802 269 E CB 0.088 29.806 29.700 0.031 0.000 0.762 269 E HN -0.080 nan 8.360 nan 0.000 0.448 270 R N 0.648 121.159 120.500 0.020 0.000 2.091 270 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 270 R C 2.223 178.523 176.300 0.001 0.000 1.136 270 R CA 1.331 57.439 56.100 0.013 0.000 0.959 270 R CB -0.579 29.732 30.300 0.018 0.000 0.856 270 R HN 0.194 nan 8.270 nan 0.000 0.437 271 L N -0.383 120.840 121.223 -0.001 0.000 2.042 271 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 271 L C 2.516 179.381 176.870 -0.008 0.000 1.076 271 L CA 1.489 56.323 54.840 -0.009 0.000 0.749 271 L CB -0.630 41.424 42.059 -0.009 0.000 0.893 271 L HN 0.352 nan 8.230 nan 0.000 0.432 272 A N -0.429 122.390 122.820 -0.002 0.000 1.898 272 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 272 A C 2.285 179.867 177.584 -0.002 0.000 1.181 272 A CA 1.704 53.740 52.037 -0.002 0.000 0.620 272 A CB -0.486 18.515 19.000 0.002 0.000 0.819 272 A HN 0.473 nan 8.150 nan 0.000 0.442 273 E N -0.098 120.102 120.200 -0.001 0.000 2.038 273 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 273 E C 1.977 178.573 176.600 -0.007 0.000 1.000 273 E CA 1.307 57.706 56.400 -0.001 0.000 0.803 273 E CB -0.225 29.477 29.700 0.002 0.000 0.750 273 E HN 0.604 nan 8.360 nan 0.000 0.448 274 L N 0.203 121.419 121.223 -0.012 0.000 1.994 274 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 274 L C 2.995 179.854 176.870 -0.019 0.000 1.071 274 L CA 1.456 56.284 54.840 -0.021 0.000 0.745 274 L CB -0.360 41.682 42.059 -0.028 0.000 0.892 274 L HN 0.119 nan 8.230 nan 0.000 0.431 275 R N -0.146 120.344 120.500 -0.017 0.000 2.096 275 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 275 R C 2.096 178.390 176.300 -0.011 0.000 1.127 275 R CA 1.286 57.376 56.100 -0.015 0.000 0.968 275 R CB -0.166 30.126 30.300 -0.014 0.000 0.861 275 R HN 0.365 nan 8.270 nan 0.000 0.440 276 A N 0.493 123.308 122.820 -0.008 0.000 2.208 276 A HA -0.100 4.220 4.320 -0.000 0.000 0.209 276 A C 1.603 179.184 177.584 -0.006 0.000 1.161 276 A CA 0.754 52.788 52.037 -0.006 0.000 0.782 276 A CB -0.112 18.886 19.000 -0.003 0.000 0.816 276 A HN 0.575 nan 8.150 nan 0.000 0.477 277 Q N -1.747 118.048 119.800 -0.009 0.000 2.198 277 Q HA 0.408 4.748 4.340 -0.000 0.000 0.209 277 Q C 0.870 176.864 176.000 -0.009 0.000 0.848 277 Q CA 0.673 56.471 55.803 -0.009 0.000 0.974 277 Q CB -0.049 28.683 28.738 -0.011 0.000 1.115 277 Q HN 0.728 nan 8.270 nan 0.000 0.494 278 G N 1.718 110.513 108.800 -0.010 0.000 2.217 278 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 278 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 278 G C 0.330 175.223 174.900 -0.012 0.000 0.990 278 G CA 0.117 45.212 45.100 -0.009 0.000 0.627 278 G HN 0.294 nan 8.290 nan 0.000 0.522 279 K N 1.422 121.811 120.400 -0.017 0.000 2.989 279 K HA 0.346 4.666 4.320 -0.000 0.000 0.264 279 K C 1.927 178.510 176.600 -0.028 0.000 1.228 279 K CA -0.094 56.179 56.287 -0.023 0.000 1.186 279 K CB -0.297 32.182 32.500 -0.035 0.000 1.409 279 K HN 0.465 nan 8.250 nan 0.000 0.271 280 L N 0.344 121.553 121.223 -0.023 0.000 2.042 280 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 280 L C 2.290 179.135 176.870 -0.040 0.000 1.076 280 L CA 0.920 55.743 54.840 -0.028 0.000 0.749 280 L CB -0.588 41.458 42.059 -0.021 0.000 0.893 280 L HN 0.444 nan 8.230 nan 0.000 0.432 281 L N 0.731 121.932 121.223 -0.037 0.000 1.971 281 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 281 L C 2.335 179.152 176.870 -0.087 0.000 1.072 281 L CA 2.230 57.038 54.840 -0.053 0.000 0.758 281 L CB -0.803 41.238 42.059 -0.030 0.000 0.889 281 L HN 0.279 nan 8.230 nan 0.000 0.433 282 E N 0.285 120.439 120.200 -0.077 0.000 2.204 282 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 282 E C 2.154 178.683 176.600 -0.118 0.000 0.990 282 E CA 1.311 57.644 56.400 -0.112 0.000 0.821 282 E CB -0.327 29.329 29.700 -0.073 0.000 0.750 282 E HN 0.657 nan 8.360 nan 0.000 0.477 283 A N 0.591 123.362 122.820 -0.083 0.000 1.929 283 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 283 A C 2.148 179.684 177.584 -0.080 0.000 1.176 283 A CA 1.380 53.376 52.037 -0.069 0.000 0.628 283 A CB -0.385 18.588 19.000 -0.045 0.000 0.816 283 A HN 0.265 nan 8.150 nan 0.000 0.444 284 Q N -0.178 119.569 119.800 -0.089 0.000 2.050 284 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 284 Q C 2.313 178.233 176.000 -0.133 0.000 0.980 284 Q CA 1.774 57.521 55.803 -0.093 0.000 0.840 284 Q CB -0.200 28.487 28.738 -0.085 0.000 0.898 284 Q HN 0.670 nan 8.270 nan 0.000 0.424 285 R N -0.003 120.378 120.500 -0.198 0.000 2.080 285 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 285 R C 2.379 178.533 176.300 -0.243 0.000 1.137 285 R CA 1.669 57.588 56.100 -0.301 0.000 0.943 285 R CB -0.446 29.547 30.300 -0.512 0.000 0.846 285 R HN 0.372 nan 8.270 nan 0.000 0.431 286 L N 1.235 122.346 121.223 -0.187 0.000 2.017 286 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 286 L C 2.276 179.113 176.870 -0.055 0.000 1.073 286 L CA 2.113 56.887 54.840 -0.110 0.000 0.745 286 L CB -0.571 41.442 42.059 -0.076 0.000 0.894 286 L HN 0.330 nan 8.230 nan 0.000 0.432 287 E N -1.095 119.074 120.200 -0.052 0.000 2.051 287 E HA -0.285 4.065 4.350 -0.000 0.000 0.192 287 E C 2.157 178.750 176.600 -0.012 0.000 0.991 287 E CA 1.541 57.927 56.400 -0.023 0.000 0.799 287 E CB -0.099 29.585 29.700 -0.026 0.000 0.748 287 E HN 0.650 nan 8.360 nan 0.000 0.449 288 Q N -0.184 119.593 119.800 -0.039 0.000 2.084 288 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 288 Q C 2.306 178.309 176.000 0.005 0.000 0.978 288 Q CA 1.535 57.322 55.803 -0.027 0.000 0.844 288 Q CB -0.019 28.674 28.738 -0.076 0.000 0.898 288 Q HN 0.191 nan 8.270 nan 0.000 0.426 289 R N -0.468 120.018 120.500 -0.024 0.000 2.073 289 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 289 R C 2.280 178.662 176.300 0.137 0.000 1.120 289 R CA 1.643 57.759 56.100 0.026 0.000 0.967 289 R CB -0.225 30.060 30.300 -0.025 0.000 0.862 289 R HN 0.200 nan 8.270 nan 0.000 0.436 290 T N 0.700 115.323 114.554 0.115 0.000 2.896 290 T HA 0.009 4.359 4.350 -0.000 0.000 0.263 290 T C 1.791 176.549 174.700 0.097 0.000 1.050 290 T CA 0.640 62.838 62.100 0.164 0.000 1.140 290 T CB -0.000 68.952 68.868 0.140 0.000 0.877 290 T HN 0.113 nan 8.240 nan 0.000 0.457 291 R N 0.324 120.868 120.500 0.073 0.000 2.092 291 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 291 R C 2.196 178.530 176.300 0.056 0.000 1.119 291 R CA 1.040 57.166 56.100 0.044 0.000 0.970 291 R CB -0.789 29.534 30.300 0.040 0.000 0.864 291 R HN 0.509 nan 8.270 nan 0.000 0.440 292 Y N 2.236 122.527 120.300 -0.015 0.000 2.224 292 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 292 Y C 1.522 177.408 175.900 -0.022 0.000 1.146 292 Y CA 1.681 59.772 58.100 -0.015 0.000 1.182 292 Y CB -0.020 38.434 38.460 -0.009 0.000 0.983 292 Y HN 0.006 nan 8.280 nan 0.000 0.524 293 D N 0.150 120.594 120.400 0.073 0.000 2.103 293 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 293 D C 2.288 178.472 176.300 -0.193 0.000 0.978 293 D CA 1.408 55.372 54.000 -0.061 0.000 0.829 293 D CB -0.544 40.256 40.800 0.000 0.000 0.981 293 D HN 0.381 nan 8.370 nan 0.000 0.464 294 L N 0.767 121.894 121.223 -0.161 0.000 2.079 294 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 294 L C 2.275 179.063 176.870 -0.137 0.000 1.081 294 L CA 1.288 56.028 54.840 -0.166 0.000 0.752 294 L CB -0.259 41.737 42.059 -0.105 0.000 0.896 294 L HN 0.050 nan 8.230 nan 0.000 0.433 295 E N -0.638 119.477 120.200 -0.141 0.000 2.015 295 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 295 E C 2.332 178.835 176.600 -0.162 0.000 0.991 295 E CA 1.147 57.462 56.400 -0.142 0.000 0.802 295 E CB -0.119 29.486 29.700 -0.157 0.000 0.759 295 E HN 0.315 nan 8.360 nan 0.000 0.447 296 M N 0.052 119.501 119.600 -0.251 0.000 2.103 296 M HA -0.290 4.190 4.480 -0.000 0.000 0.255 296 M C 2.390 178.650 176.300 -0.067 0.000 1.074 296 M CA 1.774 56.956 55.300 -0.196 0.000 1.090 296 M CB -0.708 31.740 32.600 -0.254 0.000 1.325 296 M HN 0.262 nan 8.290 nan 0.000 0.403 297 M N -1.085 118.466 119.600 -0.082 0.000 2.067 297 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 297 M C 2.272 178.561 176.300 -0.018 0.000 1.069 297 M CA 1.659 56.942 55.300 -0.028 0.000 1.117 297 M CB -0.475 32.072 32.600 -0.088 0.000 1.334 297 M HN 0.203 nan 8.290 nan 0.000 0.407 298 R N 0.002 120.474 120.500 -0.047 0.000 2.096 298 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 298 R C 2.167 178.452 176.300 -0.026 0.000 1.139 298 R CA 1.358 57.437 56.100 -0.036 0.000 0.952 298 R CB -0.612 29.661 30.300 -0.044 0.000 0.854 298 R HN 0.429 nan 8.270 nan 0.000 0.436 299 E N 0.777 120.958 120.200 -0.031 0.000 2.005 299 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 299 E C 1.576 178.172 176.600 -0.006 0.000 1.010 299 E CA 1.657 58.044 56.400 -0.022 0.000 0.825 299 E CB -0.020 29.662 29.700 -0.031 0.000 0.769 299 E HN 0.393 nan 8.360 nan 0.000 0.456 300 M N -2.386 117.228 119.600 0.022 0.000 3.036 300 M HA 0.492 4.972 4.480 -0.000 0.000 0.323 300 M C 0.882 177.201 176.300 0.031 0.000 1.248 300 M CA 0.318 55.635 55.300 0.028 0.000 0.819 300 M CB 1.024 33.671 32.600 0.078 0.000 1.361 300 M HN 0.178 nan 8.290 nan 0.000 0.510 301 G N 1.872 110.683 108.800 0.018 0.000 2.494 301 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.252 301 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.252 301 G C -0.049 174.935 174.900 0.141 0.000 1.025 301 G CA 1.528 46.639 45.100 0.018 0.000 0.638 301 G HN 0.803 nan 8.290 nan 0.000 0.544 302 F N -0.157 119.787 119.950 -0.009 0.000 2.980 302 F HA 0.841 5.368 4.527 -0.000 0.000 0.335 302 F C 0.113 175.901 175.800 -0.019 0.000 1.210 302 F CA -2.142 55.858 58.000 0.001 0.000 0.986 302 F CB 0.804 39.825 39.000 0.034 0.000 1.469 302 F HN 1.004 nan 8.300 nan 0.000 0.519 303 C N -0.286 118.913 119.300 -0.168 0.000 3.231 303 C HA 0.718 5.178 4.460 -0.000 0.000 0.343 303 C C -0.448 174.332 174.990 -0.350 0.000 1.349 303 C CA -0.407 58.428 59.018 -0.306 0.000 1.209 303 C CB 0.948 28.617 27.740 -0.119 0.000 1.475 303 C HN 1.397 nan 8.230 nan 0.000 0.460 304 S N 0.304 115.872 115.700 -0.220 0.000 2.580 304 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 304 S C 1.087 175.689 174.600 0.002 0.000 1.329 304 S CA 0.804 58.924 58.200 -0.133 0.000 1.036 304 S CB 0.597 63.756 63.200 -0.069 0.000 0.919 304 S HN 3.073 nan 8.310 nan 0.000 0.515 305 G N 1.795 110.604 108.800 0.016 0.000 2.221 305 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.265 305 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.265 305 G C 0.433 175.425 174.900 0.153 0.000 1.041 305 G CA 0.157 45.305 45.100 0.079 0.000 0.807 305 G HN 0.740 nan 8.290 nan 0.000 0.502 306 I N 0.437 121.076 120.570 0.114 0.000 2.454 306 I HA -0.091 4.079 4.170 -0.000 0.000 0.254 306 I C 2.413 178.667 176.117 0.227 0.000 1.156 306 I CA 2.224 63.644 61.300 0.199 0.000 1.433 306 I CB -0.587 37.469 38.000 0.094 0.000 1.082 306 I HN 0.534 nan 8.210 nan 0.000 0.432 307 E N 0.858 121.115 120.200 0.094 0.000 2.108 307 E HA -0.272 4.078 4.350 -0.000 0.000 0.203 307 E C 1.783 178.432 176.600 0.081 0.000 1.022 307 E CA 1.846 58.274 56.400 0.046 0.000 0.823 307 E CB -0.586 29.124 29.700 0.018 0.000 0.744 307 E HN 0.555 nan 8.360 nan 0.000 0.456 308 N N -0.233 118.487 118.700 0.034 0.000 2.272 308 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 308 N C 0.810 176.206 175.510 -0.191 0.000 1.014 308 N CA 1.114 54.087 53.050 -0.129 0.000 0.870 308 N CB -0.120 38.194 38.487 -0.288 0.000 0.975 308 N HN 0.356 nan 8.380 nan 0.000 0.433 309 Y N 0.496 120.871 120.300 0.125 0.000 2.524 309 Y HA 0.111 4.661 4.550 -0.000 0.000 0.266 309 Y C 2.266 178.275 175.900 0.182 0.000 1.180 309 Y CA -0.330 57.875 58.100 0.175 0.000 1.244 309 Y CB -0.079 38.466 38.460 0.143 0.000 1.125 309 Y HN 0.054 nan 8.280 nan 0.000 0.524 310 S N 0.742 116.591 115.700 0.249 0.000 2.372 310 S HA -0.316 4.154 4.470 -0.000 0.000 0.227 310 S C 2.249 176.986 174.600 0.228 0.000 1.044 310 S CA 1.424 59.768 58.200 0.240 0.000 1.050 310 S CB -0.314 63.020 63.200 0.224 0.000 0.901 310 S HN 0.475 nan 8.310 nan 0.000 0.447 311 R N 0.920 121.519 120.500 0.166 0.000 2.081 311 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 311 R C 2.263 178.610 176.300 0.079 0.000 1.131 311 R CA 1.912 58.069 56.100 0.095 0.000 0.960 311 R CB -1.040 29.258 30.300 -0.004 0.000 0.856 311 R HN 0.636 nan 8.270 nan 0.000 0.436 312 H N 0.692 119.855 119.070 0.155 0.000 2.387 312 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 312 H C 2.222 177.633 175.328 0.139 0.000 1.099 312 H CA 1.684 57.819 56.048 0.145 0.000 1.315 312 H CB -0.072 29.793 29.762 0.172 0.000 1.380 312 H HN 0.202 nan 8.280 nan 0.000 0.513 313 L N -0.082 121.311 121.223 0.284 0.000 2.056 313 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 313 L C 2.623 179.599 176.870 0.177 0.000 1.078 313 L CA 0.966 55.934 54.840 0.213 0.000 0.749 313 L CB -0.331 41.859 42.059 0.218 0.000 0.901 313 L HN 0.143 nan 8.230 nan 0.000 0.433 314 A N -0.568 122.361 122.820 0.182 0.000 2.235 314 A HA 0.116 4.436 4.320 -0.000 0.000 0.208 314 A C 1.279 178.944 177.584 0.136 0.000 1.172 314 A CA -0.149 51.984 52.037 0.159 0.000 0.786 314 A CB -0.518 18.598 19.000 0.194 0.000 0.804 314 A HN 0.398 nan 8.150 nan 0.000 0.479 315 L N -0.555 120.747 121.223 0.131 0.000 3.762 315 L HA -0.248 4.092 4.340 -0.000 0.000 0.460 315 L C -0.054 176.871 176.870 0.091 0.000 1.255 315 L CA 0.345 55.252 54.840 0.110 0.000 0.783 315 L CB -1.487 40.632 42.059 0.100 0.000 1.600 315 L HN 0.541 nan 8.230 nan 0.000 0.862 316 R N 0.805 121.353 120.500 0.080 0.000 2.664 316 R HA 0.612 4.952 4.340 -0.000 0.000 0.286 316 R C -2.207 174.107 176.300 0.023 0.000 0.967 316 R CA -1.894 54.246 56.100 0.067 0.000 0.933 316 R CB 1.054 31.412 30.300 0.097 0.000 1.146 316 R HN -0.069 nan 8.270 nan 0.000 0.468 317 P HA 0.086 nan 4.420 nan 0.000 0.272 317 P C -2.453 174.838 177.300 -0.016 0.000 1.223 317 P CA -1.349 61.753 63.100 0.004 0.000 0.784 317 P CB -0.220 31.488 31.700 0.013 0.000 0.923 318 P HA -0.031 nan 4.420 nan 0.000 0.262 318 P C 0.966 178.263 177.300 -0.006 0.000 1.182 318 P CA 1.202 64.286 63.100 -0.025 0.000 0.761 318 P CB -0.195 31.500 31.700 -0.009 0.000 0.795 319 G N 1.754 110.554 108.800 -0.001 0.000 2.194 319 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.236 319 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.236 319 G C 0.360 175.260 174.900 -0.001 0.000 0.987 319 G CA -0.026 45.079 45.100 0.008 0.000 0.635 319 G HN 0.600 nan 8.290 nan 0.000 0.520 320 S N 1.051 116.747 115.700 -0.006 0.000 2.558 320 S HA 0.415 4.885 4.470 -0.000 0.000 0.287 320 S C 0.687 175.272 174.600 -0.026 0.000 1.321 320 S CA 0.850 59.037 58.200 -0.021 0.000 1.048 320 S CB 0.905 64.099 63.200 -0.009 0.000 0.844 320 S HN 0.468 nan 8.310 nan 0.000 0.512 321 T N 5.075 119.587 114.554 -0.070 0.000 2.743 321 T HA 0.327 4.677 4.350 -0.000 0.000 0.293 321 T C -2.198 172.437 174.700 -0.109 0.000 0.945 321 T CA -1.060 60.994 62.100 -0.076 0.000 1.030 321 T CB 0.610 69.418 68.868 -0.102 0.000 0.912 321 T HN 0.343 nan 8.240 nan 0.000 0.483 322 P HA 0.023 nan 4.420 nan 0.000 0.267 322 P C -0.624 176.671 177.300 -0.008 0.000 1.195 322 P CA -0.062 63.065 63.100 0.045 0.000 0.773 322 P CB 0.248 32.013 31.700 0.107 0.000 0.837 323 Y N 0.295 120.649 120.300 0.090 0.000 2.304 323 Y HA 0.409 4.959 4.550 -0.000 0.000 0.327 323 Y C 1.552 177.512 175.900 0.099 0.000 1.209 323 Y CA 0.432 58.585 58.100 0.087 0.000 1.299 323 Y CB 0.557 39.076 38.460 0.099 0.000 1.249 323 Y HN 0.353 nan 8.280 nan 0.000 0.519 324 T N -1.077 113.618 114.554 0.235 0.000 2.838 324 T HA 0.258 4.608 4.350 -0.000 0.000 0.292 324 T C 0.338 175.074 174.700 0.059 0.000 1.113 324 T CA -0.965 61.209 62.100 0.123 0.000 1.008 324 T CB 0.917 69.841 68.868 0.092 0.000 1.259 324 T HN 0.489 nan 8.240 nan 0.000 0.520 325 L N 0.688 121.816 121.223 -0.159 0.000 2.189 325 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 325 L C 2.222 179.081 176.870 -0.018 0.000 1.097 325 L CA 1.569 56.174 54.840 -0.392 0.000 0.764 325 L CB -1.112 40.438 42.059 -0.849 0.000 0.900 325 L HN 0.732 nan 8.230 nan 0.000 0.436 326 L N -0.961 120.305 121.223 0.071 0.000 2.127 326 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 326 L C 1.979 178.801 176.870 -0.080 0.000 1.089 326 L CA 1.426 56.307 54.840 0.069 0.000 0.757 326 L CB -0.998 41.103 42.059 0.070 0.000 0.899 326 L HN 0.340 nan 8.230 nan 0.000 0.434 327 D N -0.756 119.667 120.400 0.038 0.000 2.317 327 D HA -0.130 4.510 4.640 -0.000 0.000 0.211 327 D C 1.714 177.994 176.300 -0.033 0.000 0.966 327 D CA 1.016 55.027 54.000 0.018 0.000 0.876 327 D CB 0.094 40.991 40.800 0.161 0.000 0.927 327 D HN 0.367 nan 8.370 nan 0.000 0.519 328 Y N -0.445 119.725 120.300 -0.216 0.000 2.578 328 Y HA 0.100 4.650 4.550 -0.000 0.000 0.297 328 Y C 0.495 175.989 175.900 -0.676 0.000 1.176 328 Y CA 0.028 57.891 58.100 -0.396 0.000 1.315 328 Y CB -0.367 37.825 38.460 -0.446 0.000 1.031 328 Y HN -0.182 nan 8.280 nan 0.000 0.524 329 F N 0.411 120.104 119.950 -0.428 0.000 2.425 329 F HA 0.419 4.946 4.527 -0.000 0.000 0.331 329 F C -1.677 173.835 175.800 -0.479 0.000 1.085 329 F CA -2.825 54.870 58.000 -0.508 0.000 1.028 329 F CB 0.565 39.074 39.000 -0.818 0.000 1.177 329 F HN -0.192 nan 8.300 nan 0.000 0.487 330 P HA -0.038 nan 4.420 nan 0.000 0.270 330 P C -0.052 177.226 177.300 -0.037 0.000 1.221 330 P CA 0.242 63.313 63.100 -0.047 0.000 0.788 330 P CB 0.608 32.334 31.700 0.044 0.000 0.904 331 D N 0.083 120.485 120.400 0.003 0.000 2.264 331 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 331 D C 0.759 177.156 176.300 0.161 0.000 0.966 331 D CA 1.198 55.228 54.000 0.049 0.000 0.864 331 D CB -0.385 40.429 40.800 0.023 0.000 0.933 331 D HN 0.507 nan 8.370 nan 0.000 0.499 332 D N 0.453 120.941 120.400 0.146 0.000 2.460 332 D HA -0.044 4.596 4.640 -0.000 0.000 0.229 332 D C 0.480 176.890 176.300 0.182 0.000 1.170 332 D CA -0.622 53.455 54.000 0.128 0.000 0.827 332 D CB -1.322 39.521 40.800 0.072 0.000 0.973 332 D HN 0.274 nan 8.370 nan 0.000 0.496 333 F N -0.393 119.529 119.950 -0.045 0.000 2.406 333 F HA 0.465 4.992 4.527 -0.000 0.000 0.327 333 F C -0.353 175.341 175.800 -0.177 0.000 1.153 333 F CA -1.518 56.428 58.000 -0.089 0.000 1.218 333 F CB 0.658 39.563 39.000 -0.159 0.000 1.215 333 F HN -0.159 nan 8.300 nan 0.000 0.570 334 L N 3.507 124.502 121.223 -0.379 0.000 2.325 334 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 334 L C -0.894 175.584 176.870 -0.654 0.000 1.023 334 L CA -0.887 53.663 54.840 -0.484 0.000 0.811 334 L CB 1.471 43.381 42.059 -0.248 0.000 1.249 334 L HN 0.660 nan 8.230 nan 0.000 0.431 335 I N 5.732 125.934 120.570 -0.614 0.000 2.406 335 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 335 I C -0.790 175.162 176.117 -0.276 0.000 0.999 335 I CA -0.413 60.614 61.300 -0.454 0.000 1.124 335 I CB 1.736 39.464 38.000 -0.454 0.000 1.289 335 I HN 0.463 nan 8.210 nan 0.000 0.441 336 I N 7.017 127.487 120.570 -0.166 0.000 2.437 336 I HA 0.236 4.406 4.170 -0.000 0.000 0.279 336 I C -0.470 175.646 176.117 -0.003 0.000 1.028 336 I CA -0.679 60.564 61.300 -0.094 0.000 1.142 336 I CB 1.696 39.647 38.000 -0.080 0.000 1.266 336 I HN 0.186 nan 8.210 nan 0.000 0.461 337 V N 4.909 124.858 119.914 0.057 0.000 2.356 337 V HA 0.085 4.205 4.120 -0.000 0.000 0.258 337 V C 0.115 176.306 176.094 0.162 0.000 1.065 337 V CA -0.341 62.053 62.300 0.157 0.000 0.935 337 V CB 0.818 32.830 31.823 0.314 0.000 1.061 337 V HN 0.634 nan 8.190 nan 0.000 0.484 338 D N 4.647 125.125 120.400 0.131 0.000 2.351 338 D HA 0.149 4.789 4.640 -0.000 0.000 0.251 338 D C 0.584 176.988 176.300 0.174 0.000 1.137 338 D CA 0.160 54.244 54.000 0.140 0.000 0.879 338 D CB 0.538 41.411 40.800 0.121 0.000 1.181 338 D HN 0.616 nan 8.370 nan 0.000 0.448 339 E N 2.078 122.386 120.200 0.180 0.000 2.287 339 E HA -0.223 4.127 4.350 -0.000 0.000 0.229 339 E C 0.955 177.621 176.600 0.111 0.000 1.194 339 E CA 0.797 57.303 56.400 0.177 0.000 0.704 339 E CB -2.001 27.762 29.700 0.104 0.000 1.216 339 E HN 0.585 nan 8.360 nan 0.000 0.381 340 S N 0.361 116.181 115.700 0.201 0.000 2.374 340 S HA -0.295 4.175 4.470 -0.000 0.000 0.227 340 S C 1.830 176.464 174.600 0.056 0.000 1.037 340 S CA 1.724 60.020 58.200 0.160 0.000 1.024 340 S CB -0.664 62.686 63.200 0.250 0.000 0.861 340 S HN 0.682 nan 8.310 nan 0.000 0.456 341 H N 0.815 119.869 119.070 -0.026 0.000 2.457 341 H HA 0.060 4.616 4.556 -0.000 0.000 0.297 341 H C 2.173 177.453 175.328 -0.080 0.000 1.092 341 H CA 1.525 57.544 56.048 -0.049 0.000 1.309 341 H CB -0.831 28.915 29.762 -0.027 0.000 1.382 341 H HN 0.494 nan 8.280 nan 0.000 0.535 342 V N 0.760 120.218 119.914 -0.761 0.000 3.085 342 V HA -0.015 4.105 4.120 -0.000 0.000 0.245 342 V C 1.895 177.784 176.094 -0.342 0.000 1.114 342 V CA 1.282 63.220 62.300 -0.604 0.000 1.108 342 V CB 0.020 31.320 31.823 -0.873 0.000 0.798 342 V HN 0.450 nan 8.190 nan 0.000 0.471 343 T N 1.139 115.553 114.554 -0.234 0.000 2.770 343 T HA 0.034 4.384 4.350 -0.000 0.000 0.258 343 T C 1.881 176.529 174.700 -0.086 0.000 1.039 343 T CA 1.776 63.836 62.100 -0.067 0.000 1.143 343 T CB -0.309 68.582 68.868 0.038 0.000 0.866 343 T HN 0.355 nan 8.240 nan 0.000 0.428 344 L N 1.084 122.256 121.223 -0.085 0.000 2.051 344 L HA -0.129 4.211 4.340 -0.000 0.000 0.214 344 L C -0.564 176.141 176.870 -0.276 0.000 1.076 344 L CA 1.679 56.442 54.840 -0.129 0.000 0.758 344 L CB -1.567 40.387 42.059 -0.174 0.000 0.890 344 L HN 0.257 nan 8.230 nan 0.000 0.433 345 P HA -0.179 nan 4.420 nan 0.000 0.216 345 P C 1.492 178.674 177.300 -0.196 0.000 1.153 345 P CA 1.057 63.990 63.100 -0.278 0.000 0.844 345 P CB -0.025 31.543 31.700 -0.221 0.000 0.787 346 Q N -0.086 119.629 119.800 -0.142 0.000 2.045 346 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 346 Q C 2.114 178.072 176.000 -0.071 0.000 0.991 346 Q CA 1.581 57.334 55.803 -0.084 0.000 0.851 346 Q CB -0.850 27.862 28.738 -0.042 0.000 0.911 346 Q HN 0.157 nan 8.270 nan 0.000 0.418 347 L N 0.593 121.760 121.223 -0.094 0.000 2.079 347 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 347 L C 2.775 179.609 176.870 -0.060 0.000 1.081 347 L CA 1.628 56.398 54.840 -0.117 0.000 0.752 347 L CB -0.286 41.622 42.059 -0.251 0.000 0.896 347 L HN 0.222 nan 8.230 nan 0.000 0.433 348 R N -0.500 119.956 120.500 -0.072 0.000 2.066 348 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 348 R C 2.163 178.446 176.300 -0.028 0.000 1.131 348 R CA 1.461 57.524 56.100 -0.061 0.000 0.955 348 R CB -0.712 29.327 30.300 -0.435 0.000 0.851 348 R HN 0.481 nan 8.270 nan 0.000 0.432 349 G N 1.138 109.902 108.800 -0.060 0.000 2.422 349 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 349 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 349 G C 1.398 176.311 174.900 0.022 0.000 1.146 349 G CA 0.692 45.779 45.100 -0.022 0.000 0.769 349 G HN 0.162 nan 8.290 nan 0.000 0.547 350 M N 0.052 119.663 119.600 0.019 0.000 2.204 350 M HA -0.243 4.237 4.480 -0.000 0.000 0.255 350 M C 2.297 178.614 176.300 0.028 0.000 1.073 350 M CA 1.673 56.994 55.300 0.035 0.000 1.084 350 M CB -1.638 30.958 32.600 -0.007 0.000 1.289 350 M HN 0.465 nan 8.290 nan 0.000 0.419 351 Y N 0.952 121.197 120.300 -0.092 0.000 2.114 351 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 351 Y C 2.047 177.925 175.900 -0.036 0.000 1.165 351 Y CA 2.396 60.449 58.100 -0.079 0.000 1.148 351 Y CB -0.732 37.688 38.460 -0.066 0.000 0.972 351 Y HN 0.402 nan 8.280 nan 0.000 0.504 352 N N -0.244 118.525 118.700 0.114 0.000 2.309 352 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 352 N C 1.916 177.356 175.510 -0.117 0.000 1.018 352 N CA 0.941 53.987 53.050 -0.008 0.000 0.876 352 N CB -0.412 38.149 38.487 0.122 0.000 0.972 352 N HN 0.557 nan 8.380 nan 0.000 0.434 353 G N 0.150 108.900 108.800 -0.083 0.000 2.395 353 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.214 353 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.214 353 G C 1.180 176.020 174.900 -0.100 0.000 1.177 353 G CA 0.597 45.652 45.100 -0.074 0.000 0.794 353 G HN 0.220 nan 8.290 nan 0.000 0.532 354 D N 0.344 120.674 120.400 -0.116 0.000 2.103 354 D HA -0.156 4.484 4.640 -0.000 0.000 0.190 354 D C 2.442 178.640 176.300 -0.171 0.000 0.997 354 D CA 1.258 55.191 54.000 -0.111 0.000 0.833 354 D CB -0.172 40.575 40.800 -0.088 0.000 0.961 354 D HN 0.237 nan 8.370 nan 0.000 0.447 355 R N -0.206 120.094 120.500 -0.333 0.000 2.103 355 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 355 R C 2.162 178.369 176.300 -0.156 0.000 1.142 355 R CA 1.668 57.583 56.100 -0.308 0.000 0.960 355 R CB -0.436 29.550 30.300 -0.523 0.000 0.858 355 R HN 0.222 nan 8.270 nan 0.000 0.439 356 A N 0.615 123.355 122.820 -0.134 0.000 1.940 356 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 356 A C 2.194 179.754 177.584 -0.040 0.000 1.176 356 A CA 1.613 53.610 52.037 -0.067 0.000 0.631 356 A CB -0.558 18.407 19.000 -0.058 0.000 0.814 356 A HN 0.426 nan 8.150 nan 0.000 0.446 357 R N -0.751 119.719 120.500 -0.051 0.000 2.055 357 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 357 R C 2.075 178.370 176.300 -0.008 0.000 1.135 357 R CA 1.483 57.564 56.100 -0.032 0.000 0.959 357 R CB -0.222 30.051 30.300 -0.045 0.000 0.854 357 R HN 0.299 nan 8.270 nan 0.000 0.431 358 K N 0.674 121.061 120.400 -0.022 0.000 2.074 358 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 358 K C 2.074 178.691 176.600 0.028 0.000 1.048 358 K CA 1.866 58.153 56.287 0.000 0.000 0.926 358 K CB -0.277 32.210 32.500 -0.022 0.000 0.713 358 K HN 0.095 nan 8.250 nan 0.000 0.444 359 Q N 0.188 119.996 119.800 0.013 0.000 2.135 359 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 359 Q C 1.723 177.776 176.000 0.088 0.000 0.981 359 Q CA 1.561 57.386 55.803 0.036 0.000 0.856 359 Q CB -0.060 28.687 28.738 0.016 0.000 0.902 359 Q HN 0.167 nan 8.270 nan 0.000 0.425 360 V N 0.083 120.067 119.914 0.117 0.000 2.358 360 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 360 V C 2.228 178.526 176.094 0.339 0.000 1.047 360 V CA 1.591 64.035 62.300 0.241 0.000 1.035 360 V CB -0.639 31.307 31.823 0.204 0.000 0.658 360 V HN 0.315 nan 8.190 nan 0.000 0.452 361 L N -0.277 121.075 121.223 0.214 0.000 2.046 361 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 361 L C 2.487 179.525 176.870 0.279 0.000 1.077 361 L CA 1.257 56.248 54.840 0.251 0.000 0.747 361 L CB -0.698 41.447 42.059 0.143 0.000 0.896 361 L HN 0.164 nan 8.230 nan 0.000 0.432 362 V N -0.492 119.517 119.914 0.159 0.000 2.343 362 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 362 V C 2.024 178.167 176.094 0.082 0.000 1.051 362 V CA 1.834 64.194 62.300 0.099 0.000 1.036 362 V CB -0.518 31.340 31.823 0.057 0.000 0.654 362 V HN 0.424 nan 8.190 nan 0.000 0.451 363 D N -1.194 119.258 120.400 0.086 0.000 2.218 363 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 363 D C 1.926 178.150 176.300 -0.128 0.000 0.976 363 D CA 1.182 55.166 54.000 -0.028 0.000 0.853 363 D CB -0.166 40.600 40.800 -0.056 0.000 0.939 363 D HN 0.532 nan 8.370 nan 0.000 0.481 364 H N -1.672 117.479 119.070 0.136 0.000 2.705 364 H HA 0.293 4.849 4.556 -0.000 0.000 0.269 364 H C 1.370 176.612 175.328 -0.145 0.000 0.998 364 H CA 0.847 56.933 56.048 0.064 0.000 1.193 364 H CB 1.464 31.338 29.762 0.187 0.000 1.485 364 H HN 0.208 nan 8.280 nan 0.000 0.521 365 G N 0.618 109.409 108.800 -0.015 0.000 2.184 365 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.206 365 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.206 365 G C 0.732 175.487 174.900 -0.241 0.000 0.995 365 G CA 0.055 45.056 45.100 -0.164 0.000 0.651 365 G HN 0.305 nan 8.290 nan 0.000 0.511 366 F N 0.835 120.720 119.950 -0.108 0.000 2.293 366 F HA 0.300 4.827 4.527 -0.000 0.000 0.300 366 F C 1.823 177.587 175.800 -0.061 0.000 1.086 366 F CA 1.076 58.997 58.000 -0.131 0.000 1.375 366 F CB 0.112 39.049 39.000 -0.104 0.000 1.045 366 F HN 0.023 nan 8.300 nan 0.000 0.516 367 R N -0.694 119.879 120.500 0.121 0.000 2.764 367 R HA 0.470 4.810 4.340 -0.000 0.000 0.270 367 R C -1.023 175.289 176.300 0.021 0.000 1.014 367 R CA -0.901 55.227 56.100 0.046 0.000 0.904 367 R CB 1.192 31.518 30.300 0.045 0.000 1.236 367 R HN -0.033 nan 8.270 nan 0.000 0.466 368 L N 2.209 123.425 121.223 -0.012 0.000 2.418 368 L HA 0.288 4.627 4.340 -0.000 0.000 0.265 368 L C -1.168 175.717 176.870 0.024 0.000 1.143 368 L CA -1.731 53.119 54.840 0.017 0.000 0.809 368 L CB 0.791 42.874 42.059 0.039 0.000 1.124 368 L HN 0.276 nan 8.230 nan 0.000 0.456 369 P HA -0.188 nan 4.420 nan 0.000 0.217 369 P C 1.503 178.825 177.300 0.038 0.000 1.148 369 P CA 1.333 64.457 63.100 0.039 0.000 0.828 369 P CB 0.106 31.832 31.700 0.044 0.000 0.783 370 S N -0.575 115.162 115.700 0.061 0.000 2.465 370 S HA -0.126 4.344 4.470 -0.000 0.000 0.241 370 S C 2.005 176.613 174.600 0.013 0.000 1.000 370 S CA 1.037 59.261 58.200 0.041 0.000 0.964 370 S CB -1.333 61.935 63.200 0.113 0.000 0.763 370 S HN 0.140 nan 8.310 nan 0.000 0.512 371 A N 1.668 124.482 122.820 -0.009 0.000 2.070 371 A HA 0.134 4.454 4.320 -0.000 0.000 0.220 371 A C 2.147 179.730 177.584 -0.002 0.000 1.159 371 A CA 1.181 53.198 52.037 -0.034 0.000 0.656 371 A CB -0.748 18.218 19.000 -0.056 0.000 0.800 371 A HN 0.569 nan 8.150 nan 0.000 0.453 372 L N -0.486 120.741 121.223 0.007 0.000 2.141 372 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 372 L C 1.203 178.092 176.870 0.032 0.000 1.094 372 L CA 1.118 55.965 54.840 0.011 0.000 0.763 372 L CB -0.369 41.700 42.059 0.017 0.000 0.908 372 L HN 0.225 nan 8.230 nan 0.000 0.437 373 D N -0.428 119.991 120.400 0.032 0.000 2.363 373 D HA -0.066 4.574 4.640 -0.000 0.000 0.226 373 D C 0.565 176.906 176.300 0.068 0.000 1.020 373 D CA 0.481 54.508 54.000 0.045 0.000 0.892 373 D CB -0.314 40.496 40.800 0.016 0.000 0.900 373 D HN 0.241 nan 8.370 nan 0.000 0.531 374 N N 1.465 120.205 118.700 0.067 0.000 2.546 374 N HA 0.175 4.915 4.740 -0.000 0.000 0.238 374 N C -0.565 175.002 175.510 0.095 0.000 0.984 374 N CA -0.173 52.935 53.050 0.098 0.000 0.935 374 N CB 0.794 39.331 38.487 0.083 0.000 1.122 374 N HN 0.103 nan 8.380 nan 0.000 0.510 375 R N 1.682 122.251 120.500 0.116 0.000 2.752 375 R HA 0.531 4.871 4.340 -0.000 0.000 0.277 375 R C -3.244 173.079 176.300 0.038 0.000 1.024 375 R CA -1.187 54.963 56.100 0.084 0.000 0.866 375 R CB 0.823 31.161 30.300 0.064 0.000 1.278 375 R HN 0.137 nan 8.270 nan 0.000 0.473 376 P HA 0.280 nan 4.420 nan 0.000 0.280 376 P C -0.291 176.959 177.300 -0.084 0.000 1.272 376 P CA -0.704 62.166 63.100 -0.384 0.000 0.819 376 P CB 0.738 31.755 31.700 -1.137 0.000 1.122 377 L N 0.317 121.487 121.223 -0.089 0.000 2.473 377 L HA 0.194 4.534 4.340 -0.000 0.000 0.268 377 L C 1.414 178.265 176.870 -0.031 0.000 1.215 377 L CA -0.088 54.738 54.840 -0.024 0.000 0.823 377 L CB -0.292 41.773 42.059 0.009 0.000 1.099 377 L HN 0.477 nan 8.230 nan 0.000 0.483 378 T N -2.426 112.049 114.554 -0.132 0.000 2.899 378 T HA 0.132 4.482 4.350 -0.000 0.000 0.284 378 T C 0.715 175.404 174.700 -0.019 0.000 1.004 378 T CA -0.500 61.467 62.100 -0.221 0.000 1.043 378 T CB 0.824 69.431 68.868 -0.435 0.000 1.013 378 T HN 0.434 nan 8.240 nan 0.000 0.518 379 F N 1.111 121.005 119.950 -0.094 0.000 2.269 379 F HA 0.017 4.544 4.527 -0.000 0.000 0.301 379 F C 2.044 177.876 175.800 0.053 0.000 1.082 379 F CA 1.296 59.290 58.000 -0.009 0.000 1.360 379 F CB -0.308 38.642 39.000 -0.084 0.000 1.041 379 F HN 0.646 nan 8.300 nan 0.000 0.512 380 E N 0.483 120.712 120.200 0.048 0.000 2.031 380 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 380 E C 2.090 178.641 176.600 -0.081 0.000 0.994 380 E CA 1.813 58.206 56.400 -0.012 0.000 0.800 380 E CB -0.428 29.262 29.700 -0.016 0.000 0.752 380 E HN 0.483 nan 8.360 nan 0.000 0.447 381 E N -0.450 119.703 120.200 -0.079 0.000 2.153 381 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 381 E C 1.786 178.331 176.600 -0.092 0.000 0.988 381 E CA 0.794 57.143 56.400 -0.084 0.000 0.811 381 E CB -0.203 29.452 29.700 -0.076 0.000 0.746 381 E HN 0.223 nan 8.360 nan 0.000 0.466 382 F N 2.585 122.390 119.950 -0.242 0.000 2.113 382 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 382 F C 2.275 177.892 175.800 -0.304 0.000 1.103 382 F CA 1.848 59.678 58.000 -0.283 0.000 1.248 382 F CB -0.171 38.594 39.000 -0.393 0.000 0.999 382 F HN -0.045 nan 8.300 nan 0.000 0.475 383 E N -0.120 119.743 120.200 -0.561 0.000 2.150 383 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 383 E C 2.120 178.525 176.600 -0.326 0.000 0.985 383 E CA 1.301 57.404 56.400 -0.494 0.000 0.814 383 E CB -0.918 28.639 29.700 -0.237 0.000 0.752 383 E HN 0.666 nan 8.360 nan 0.000 0.466 384 Q N 1.025 120.681 119.800 -0.241 0.000 2.291 384 Q HA -0.074 4.266 4.340 -0.000 0.000 0.205 384 Q C 1.464 177.365 176.000 -0.165 0.000 0.970 384 Q CA 1.021 56.727 55.803 -0.160 0.000 0.876 384 Q CB 0.184 28.853 28.738 -0.114 0.000 0.935 384 Q HN 0.223 nan 8.270 nan 0.000 0.455 385 K N -0.285 119.983 120.400 -0.220 0.000 2.367 385 K HA 0.183 4.503 4.320 -0.000 0.000 0.194 385 K C 0.038 176.580 176.600 -0.096 0.000 1.027 385 K CA -0.174 56.027 56.287 -0.143 0.000 1.075 385 K CB 0.565 32.993 32.500 -0.120 0.000 0.845 385 K HN 0.185 nan 8.250 nan 0.000 0.529 386 I N 2.454 122.859 120.570 -0.275 0.000 2.618 386 I HA -0.129 4.041 4.170 -0.000 0.000 0.284 386 I C 1.365 177.362 176.117 -0.199 0.000 1.146 386 I CA -0.175 60.935 61.300 -0.317 0.000 1.425 386 I CB 0.499 38.244 38.000 -0.424 0.000 1.383 386 I HN 0.130 nan 8.210 nan 0.000 0.562 387 N N 5.195 123.746 118.700 -0.248 0.000 2.288 387 N HA 0.014 4.754 4.740 -0.000 0.000 0.199 387 N C -0.242 175.087 175.510 -0.302 0.000 1.043 387 N CA 1.152 54.091 53.050 -0.185 0.000 0.947 387 N CB 0.391 38.832 38.487 -0.077 0.000 1.140 387 N HN 0.602 nan 8.380 nan 0.000 0.490 388 Q N 0.096 119.657 119.800 -0.398 0.000 2.292 388 Q HA 0.436 4.776 4.340 -0.000 0.000 0.270 388 Q C -1.352 174.406 176.000 -0.403 0.000 1.024 388 Q CA -0.367 55.227 55.803 -0.348 0.000 0.768 388 Q CB 2.712 31.301 28.738 -0.249 0.000 1.250 388 Q HN 0.424 nan 8.270 nan 0.000 0.447 389 I N 2.913 123.256 120.570 -0.378 0.000 2.603 389 I HA 0.536 4.706 4.170 -0.000 0.000 0.300 389 I C -1.325 174.525 176.117 -0.445 0.000 1.017 389 I CA -1.053 59.996 61.300 -0.418 0.000 1.098 389 I CB 1.342 39.109 38.000 -0.388 0.000 1.279 389 I HN 0.610 nan 8.210 nan 0.000 0.437 390 I N 7.188 127.496 120.570 -0.437 0.000 2.468 390 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 390 I C -1.319 174.633 176.117 -0.275 0.000 1.038 390 I CA -0.500 60.606 61.300 -0.322 0.000 1.083 390 I CB 1.256 39.159 38.000 -0.161 0.000 1.223 390 I HN 0.449 nan 8.210 nan 0.000 0.443 391 Y N 5.514 125.869 120.300 0.092 0.000 2.393 391 Y HA 0.332 4.882 4.550 -0.000 0.000 0.338 391 Y C 0.297 176.244 175.900 0.078 0.000 1.029 391 Y CA -0.792 57.372 58.100 0.107 0.000 1.239 391 Y CB 0.888 39.433 38.460 0.143 0.000 1.170 391 Y HN 0.197 nan 8.280 nan 0.000 0.515 392 V N 3.787 123.822 119.914 0.202 0.000 2.350 392 V HA 0.520 4.640 4.120 -0.000 0.000 0.276 392 V C -0.259 175.924 176.094 0.149 0.000 1.028 392 V CA -0.227 62.154 62.300 0.135 0.000 0.860 392 V CB 1.273 33.152 31.823 0.092 0.000 0.990 392 V HN 0.792 nan 8.190 nan 0.000 0.453 393 S N 3.303 119.069 115.700 0.110 0.000 2.542 393 S HA 0.615 5.085 4.470 -0.000 0.000 0.276 393 S C 0.607 175.203 174.600 -0.007 0.000 1.148 393 S CA 0.233 58.478 58.200 0.074 0.000 0.886 393 S CB 1.909 65.168 63.200 0.099 0.000 1.109 393 S HN 0.922 nan 8.310 nan 0.000 0.458 394 A N 2.290 125.075 122.820 -0.059 0.000 2.014 394 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 394 A C 1.361 178.856 177.584 -0.148 0.000 1.163 394 A CA 1.703 53.688 52.037 -0.088 0.000 0.652 394 A CB -0.546 18.404 19.000 -0.083 0.000 0.808 394 A HN 1.455 nan 8.150 nan 0.000 0.449 395 T N -2.289 112.099 114.554 -0.277 0.000 3.532 395 T HA 0.482 4.832 4.350 -0.000 0.000 0.241 395 T C -3.064 171.500 174.700 -0.228 0.000 1.238 395 T CA -1.975 59.946 62.100 -0.298 0.000 1.405 395 T CB 0.443 69.043 68.868 -0.447 0.000 0.971 395 T HN -0.022 nan 8.240 nan 0.000 0.640 396 P HA 0.210 nan 4.420 nan 0.000 0.260 396 P C 1.034 178.331 177.300 -0.004 0.000 1.172 396 P CA 0.471 63.566 63.100 -0.008 0.000 0.760 396 P CB 0.280 31.990 31.700 0.016 0.000 0.773 397 G N 4.959 113.783 108.800 0.041 0.000 2.653 397 G HA2 0.149 4.109 3.960 -0.000 0.000 0.265 397 G HA3 0.149 4.109 3.960 -0.000 0.000 0.265 397 G C -1.612 173.286 174.900 -0.005 0.000 1.237 397 G CA -1.023 44.098 45.100 0.035 0.000 0.946 397 G HN 0.262 nan 8.290 nan 0.000 0.522 398 P HA -0.157 nan 4.420 nan 0.000 0.214 398 P C 1.506 178.771 177.300 -0.059 0.000 1.163 398 P CA 1.143 64.221 63.100 -0.037 0.000 0.883 398 P CB -0.119 31.564 31.700 -0.027 0.000 0.788 399 Y N 1.493 121.713 120.300 -0.134 0.000 2.102 399 Y HA -0.323 4.227 4.550 -0.000 0.000 0.280 399 Y C 2.068 177.876 175.900 -0.152 0.000 1.178 399 Y CA 2.039 60.070 58.100 -0.115 0.000 1.146 399 Y CB -0.769 37.630 38.460 -0.102 0.000 0.968 399 Y HN -0.079 nan 8.280 nan 0.000 0.504 400 E N 0.360 120.482 120.200 -0.129 0.000 2.085 400 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 400 E C 2.176 178.691 176.600 -0.143 0.000 0.994 400 E CA 1.991 58.233 56.400 -0.263 0.000 0.801 400 E CB -0.470 29.129 29.700 -0.169 0.000 0.743 400 E HN 0.564 nan 8.360 nan 0.000 0.453 401 L N 0.354 121.501 121.223 -0.127 0.000 2.044 401 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 401 L C 2.291 179.059 176.870 -0.171 0.000 1.075 401 L CA 1.095 55.876 54.840 -0.099 0.000 0.747 401 L CB -0.464 41.548 42.059 -0.077 0.000 0.903 401 L HN 0.096 nan 8.230 nan 0.000 0.435 402 E N -0.224 119.801 120.200 -0.292 0.000 2.097 402 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 402 E C 0.897 177.180 176.600 -0.529 0.000 1.000 402 E CA 1.090 57.227 56.400 -0.438 0.000 0.804 402 E CB -0.054 29.287 29.700 -0.599 0.000 0.740 402 E HN 0.575 nan 8.360 nan 0.000 0.454 403 H N -0.687 118.180 119.070 -0.338 0.000 2.539 403 H HA 0.411 4.967 4.556 -0.000 0.000 0.293 403 H C -0.460 174.809 175.328 -0.098 0.000 1.156 403 H CA -0.035 55.839 56.048 -0.290 0.000 1.012 403 H CB 0.477 29.846 29.762 -0.654 0.000 1.600 403 H HN -0.127 nan 8.280 nan 0.000 0.538 404 S N 1.977 117.691 115.700 0.024 0.000 2.546 404 S HA 0.299 4.769 4.470 -0.000 0.000 0.274 404 S C -2.558 172.072 174.600 0.051 0.000 1.121 404 S CA -1.143 57.115 58.200 0.097 0.000 0.887 404 S CB 2.034 65.308 63.200 0.123 0.000 1.094 404 S HN 0.131 nan 8.310 nan 0.000 0.474 405 P HA 0.309 nan 4.420 nan 0.000 0.252 405 P C 0.749 178.065 177.300 0.026 0.000 1.727 405 P CA 0.457 63.577 63.100 0.033 0.000 1.134 405 P CB -0.360 31.359 31.700 0.032 0.000 1.876 406 G N 2.150 110.959 108.800 0.015 0.000 2.566 406 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.280 406 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.280 406 G C -0.131 174.784 174.900 0.024 0.000 1.225 406 G CA 0.346 45.452 45.100 0.011 0.000 0.966 406 G HN 0.739 nan 8.290 nan 0.000 0.560 407 V N -4.370 115.558 119.914 0.023 0.000 3.076 407 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 407 V C -0.189 175.921 176.094 0.027 0.000 1.346 407 V CA -0.215 62.105 62.300 0.033 0.000 1.056 407 V CB 1.703 33.541 31.823 0.026 0.000 1.093 407 V HN 1.570 nan 8.190 nan 0.000 0.468 408 V N 1.460 121.392 119.914 0.029 0.000 2.340 408 V HA 0.446 4.566 4.120 -0.000 0.000 0.277 408 V C -0.072 176.032 176.094 0.015 0.000 1.017 408 V CA -0.280 62.033 62.300 0.021 0.000 0.820 408 V CB 0.666 32.503 31.823 0.023 0.000 1.028 408 V HN 0.944 nan 8.190 nan 0.000 0.436 409 E N 3.036 123.240 120.200 0.007 0.000 2.373 409 E HA 0.256 4.605 4.350 -0.000 0.000 0.267 409 E C -0.115 176.480 176.600 -0.010 0.000 1.032 409 E CA -0.061 56.337 56.400 -0.004 0.000 0.889 409 E CB 1.084 30.779 29.700 -0.010 0.000 0.984 409 E HN 0.578 nan 8.360 nan 0.000 0.425 410 Q N 3.388 123.178 119.800 -0.017 0.000 3.484 410 Q HA 0.180 4.520 4.340 -0.000 0.000 0.255 410 Q C 0.038 176.009 176.000 -0.049 0.000 0.909 410 Q CA -0.038 55.747 55.803 -0.029 0.000 0.774 410 Q CB 0.361 29.095 28.738 -0.007 0.000 1.431 410 Q HN 0.664 nan 8.270 nan 0.000 0.423 411 I N 0.302 120.831 120.570 -0.069 0.000 2.494 411 I HA -0.019 4.151 4.170 -0.000 0.000 0.250 411 I C 0.527 176.574 176.117 -0.117 0.000 1.112 411 I CA 0.365 61.620 61.300 -0.076 0.000 1.438 411 I CB 0.335 38.296 38.000 -0.065 0.000 1.111 411 I HN 0.408 nan 8.210 nan 0.000 0.431 412 I N 2.416 122.871 120.570 -0.192 0.000 2.587 412 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 412 I C 0.596 176.564 176.117 -0.248 0.000 1.134 412 I CA 0.758 61.870 61.300 -0.313 0.000 1.410 412 I CB -0.111 37.476 38.000 -0.689 0.000 1.392 412 I HN 0.054 nan 8.210 nan 0.000 0.545 413 R N 7.965 128.356 120.500 -0.183 0.000 2.349 413 R HA 0.259 4.598 4.340 -0.000 0.000 0.299 413 R C -1.540 174.684 176.300 -0.127 0.000 1.027 413 R CA -1.465 54.559 56.100 -0.127 0.000 0.958 413 R CB 0.286 30.538 30.300 -0.080 0.000 1.047 413 R HN 0.342 nan 8.270 nan 0.000 0.468 414 P HA -0.210 nan 4.420 nan 0.000 0.218 414 P C 0.705 177.963 177.300 -0.070 0.000 1.152 414 P CA 1.576 64.611 63.100 -0.108 0.000 0.857 414 P CB 0.196 31.803 31.700 -0.155 0.000 0.787 415 T N -3.122 111.393 114.554 -0.064 0.000 3.055 415 T HA 0.162 4.512 4.350 -0.000 0.000 0.265 415 T C 1.619 176.314 174.700 -0.008 0.000 1.111 415 T CA 0.921 62.998 62.100 -0.039 0.000 1.118 415 T CB -0.758 68.087 68.868 -0.038 0.000 0.909 415 T HN 0.296 nan 8.240 nan 0.000 0.501 416 G N 1.289 110.088 108.800 -0.002 0.000 2.162 416 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 416 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 416 G C 0.095 175.009 174.900 0.023 0.000 0.976 416 G CA -0.081 45.043 45.100 0.040 0.000 0.655 416 G HN 0.530 nan 8.290 nan 0.000 0.533 417 L N -0.133 121.089 121.223 -0.003 0.000 2.467 417 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 417 L C 0.788 177.655 176.870 -0.006 0.000 1.205 417 L CA -0.420 54.418 54.840 -0.004 0.000 0.828 417 L CB 0.495 42.546 42.059 -0.013 0.000 1.101 417 L HN 0.127 nan 8.230 nan 0.000 0.479 418 L N 1.047 122.270 121.223 0.001 0.000 2.330 418 L HA 0.402 4.742 4.340 -0.000 0.000 0.271 418 L C -0.344 176.522 176.870 -0.006 0.000 1.013 418 L CA -0.650 54.190 54.840 -0.000 0.000 0.816 418 L CB 1.068 43.133 42.059 0.011 0.000 1.287 418 L HN 0.382 nan 8.230 nan 0.000 0.435 419 D N 2.671 123.064 120.400 -0.013 0.000 2.443 419 D HA 0.147 4.787 4.640 -0.000 0.000 0.239 419 D C -2.107 174.187 176.300 -0.010 0.000 1.136 419 D CA -0.307 53.681 54.000 -0.019 0.000 0.879 419 D CB 0.298 41.082 40.800 -0.027 0.000 1.195 419 D HN 0.324 nan 8.370 nan 0.000 0.443 420 P HA 0.044 nan 4.420 nan 0.000 0.275 420 P C -0.309 176.992 177.300 0.003 0.000 1.266 420 P CA -0.438 62.663 63.100 0.001 0.000 0.793 420 P CB 0.462 32.147 31.700 -0.025 0.000 1.074 421 T N -0.487 114.102 114.554 0.058 0.000 2.799 421 T HA 0.531 4.881 4.350 -0.000 0.000 0.286 421 T C -0.147 174.523 174.700 -0.050 0.000 0.973 421 T CA -0.669 61.474 62.100 0.071 0.000 1.035 421 T CB -0.562 68.403 68.868 0.162 0.000 0.932 421 T HN 0.155 nan 8.240 nan 0.000 0.469 422 I N 3.906 124.419 120.570 -0.095 0.000 2.412 422 I HA 0.446 4.616 4.170 -0.000 0.000 0.296 422 I C -0.320 175.715 176.117 -0.135 0.000 0.987 422 I CA -0.860 60.313 61.300 -0.212 0.000 1.180 422 I CB 1.776 39.684 38.000 -0.154 0.000 1.340 422 I HN 0.558 nan 8.210 nan 0.000 0.455 423 D N 4.621 124.898 120.400 -0.205 0.000 2.505 423 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 423 D C -1.058 175.152 176.300 -0.151 0.000 1.082 423 D CA -0.204 53.742 54.000 -0.090 0.000 0.839 423 D CB 2.975 43.796 40.800 0.035 0.000 1.317 423 D HN 0.099 nan 8.370 nan 0.000 0.497 424 V N 4.252 124.106 119.914 -0.100 0.000 2.347 424 V HA 0.481 4.601 4.120 -0.000 0.000 0.280 424 V C -0.745 175.312 176.094 -0.062 0.000 1.021 424 V CA -0.344 61.893 62.300 -0.105 0.000 0.847 424 V CB 0.581 32.361 31.823 -0.071 0.000 0.990 424 V HN 0.390 nan 8.190 nan 0.000 0.444 425 R N 5.699 126.158 120.500 -0.069 0.000 2.803 425 R HA 0.556 4.896 4.340 -0.000 0.000 0.276 425 R C -2.867 173.521 176.300 0.146 0.000 0.978 425 R CA -2.310 53.817 56.100 0.044 0.000 0.939 425 R CB 1.625 31.978 30.300 0.087 0.000 1.179 425 R HN 0.405 nan 8.270 nan 0.000 0.472 426 P HA -0.038 nan 4.420 nan 0.000 0.267 426 P C 0.921 178.296 177.300 0.126 0.000 1.200 426 P CA 0.316 63.477 63.100 0.101 0.000 0.772 426 P CB 0.503 32.237 31.700 0.057 0.000 0.855 427 T N -0.722 113.872 114.554 0.066 0.000 2.995 427 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 427 T C 0.835 175.500 174.700 -0.058 0.000 1.091 427 T CA 0.382 62.480 62.100 -0.004 0.000 1.128 427 T CB -0.537 68.329 68.868 -0.003 0.000 0.891 427 T HN 0.127 nan 8.240 nan 0.000 0.492 428 K N 2.244 122.631 120.400 -0.023 0.000 2.178 428 K HA 0.265 4.585 4.320 -0.000 0.000 0.256 428 K C 1.191 177.757 176.600 -0.057 0.000 1.258 428 K CA 0.880 57.149 56.287 -0.030 0.000 1.273 428 K CB -1.222 31.274 32.500 -0.007 0.000 0.834 428 K HN 0.535 nan 8.250 nan 0.000 0.447 429 G N 2.988 111.734 108.800 -0.089 0.000 2.323 429 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.292 429 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.292 429 G C 0.777 175.565 174.900 -0.186 0.000 1.040 429 G CA 0.852 45.879 45.100 -0.121 0.000 0.942 429 G HN 0.827 nan 8.290 nan 0.000 0.506 430 Q N -0.698 118.933 119.800 -0.282 0.000 2.135 430 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 430 Q C 2.482 178.137 176.000 -0.574 0.000 0.981 430 Q CA 1.617 57.081 55.803 -0.566 0.000 0.856 430 Q CB -0.261 27.965 28.738 -0.854 0.000 0.902 430 Q HN 0.633 nan 8.270 nan 0.000 0.425 431 I N 1.321 121.624 120.570 -0.445 0.000 2.614 431 I HA -0.196 3.974 4.170 -0.000 0.000 0.258 431 I C 1.700 177.628 176.117 -0.315 0.000 1.189 431 I CA 1.334 62.385 61.300 -0.416 0.000 1.462 431 I CB -0.228 37.445 38.000 -0.545 0.000 1.092 431 I HN 0.244 nan 8.210 nan 0.000 0.442 432 D N 0.651 120.902 120.400 -0.248 0.000 2.120 432 D HA -0.219 4.421 4.640 -0.000 0.000 0.202 432 D C 2.021 178.273 176.300 -0.079 0.000 0.972 432 D CA 1.109 55.031 54.000 -0.131 0.000 0.837 432 D CB 0.030 40.775 40.800 -0.091 0.000 0.989 432 D HN 0.223 nan 8.370 nan 0.000 0.469 433 D N -0.066 120.283 120.400 -0.086 0.000 2.104 433 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 433 D C 2.232 178.559 176.300 0.045 0.000 0.994 433 D CA 0.754 54.752 54.000 -0.002 0.000 0.830 433 D CB -0.116 40.708 40.800 0.040 0.000 0.959 433 D HN 0.210 nan 8.370 nan 0.000 0.452 434 L N 1.202 122.424 121.223 -0.001 0.000 2.081 434 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 434 L C 2.291 179.191 176.870 0.050 0.000 1.080 434 L CA 1.368 56.260 54.840 0.086 0.000 0.754 434 L CB -0.581 41.477 42.059 -0.001 0.000 0.893 434 L HN 0.141 nan 8.230 nan 0.000 0.433 435 I N -0.790 119.782 120.570 0.004 0.000 2.546 435 I HA -0.141 4.029 4.170 -0.000 0.000 0.255 435 I C 2.385 178.522 176.117 0.033 0.000 1.163 435 I CA 0.895 62.208 61.300 0.021 0.000 1.457 435 I CB -0.922 37.087 38.000 0.016 0.000 1.092 435 I HN 0.422 nan 8.210 nan 0.000 0.434 436 G N 0.664 109.483 108.800 0.032 0.000 2.453 436 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 436 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 436 G C 1.510 176.436 174.900 0.043 0.000 1.201 436 G CA 0.429 45.550 45.100 0.035 0.000 0.784 436 G HN 0.262 nan 8.290 nan 0.000 0.545 437 E N 0.509 120.745 120.200 0.060 0.000 2.085 437 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 437 E C 2.559 179.191 176.600 0.054 0.000 0.994 437 E CA 0.609 57.046 56.400 0.062 0.000 0.801 437 E CB -0.250 29.506 29.700 0.093 0.000 0.743 437 E HN 0.520 nan 8.360 nan 0.000 0.453 438 I N 1.025 121.630 120.570 0.058 0.000 2.454 438 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 438 I C 2.385 178.527 176.117 0.042 0.000 1.156 438 I CA 0.633 61.964 61.300 0.052 0.000 1.433 438 I CB -0.090 37.943 38.000 0.056 0.000 1.082 438 I HN -0.015 nan 8.210 nan 0.000 0.432 439 R N 0.677 121.200 120.500 0.037 0.000 2.070 439 R HA -0.146 4.194 4.340 -0.000 0.000 0.233 439 R C 2.033 178.348 176.300 0.025 0.000 1.137 439 R CA 1.220 57.338 56.100 0.030 0.000 0.945 439 R CB -0.893 29.423 30.300 0.027 0.000 0.845 439 R HN 0.342 nan 8.270 nan 0.000 0.430 440 E N 0.628 120.842 120.200 0.023 0.000 2.160 440 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 440 E C 2.068 178.678 176.600 0.016 0.000 0.991 440 E CA 0.961 57.371 56.400 0.016 0.000 0.810 440 E CB -0.050 29.656 29.700 0.011 0.000 0.742 440 E HN 0.069 nan 8.360 nan 0.000 0.466 441 R N -0.045 120.470 120.500 0.024 0.000 2.075 441 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 441 R C 2.430 178.745 176.300 0.025 0.000 1.126 441 R CA 0.593 56.709 56.100 0.026 0.000 0.963 441 R CB -0.776 29.545 30.300 0.036 0.000 0.858 441 R HN 0.015 nan 8.270 nan 0.000 0.435 442 V N 1.130 121.061 119.914 0.028 0.000 2.295 442 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 442 V C 2.147 178.252 176.094 0.018 0.000 1.049 442 V CA 1.715 64.030 62.300 0.025 0.000 1.024 442 V CB -0.427 31.412 31.823 0.028 0.000 0.648 442 V HN 0.309 nan 8.190 nan 0.000 0.447 443 E N 0.465 120.675 120.200 0.016 0.000 2.097 443 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 443 E C 1.808 178.413 176.600 0.009 0.000 1.000 443 E CA 1.052 57.459 56.400 0.011 0.000 0.804 443 E CB -0.173 29.533 29.700 0.010 0.000 0.740 443 E HN 0.440 nan 8.360 nan 0.000 0.454 444 R N 0.757 121.263 120.500 0.009 0.000 2.702 444 R HA 0.100 4.440 4.340 -0.000 0.000 0.314 444 R C -0.162 176.144 176.300 0.010 0.000 1.152 444 R CA -0.308 55.796 56.100 0.007 0.000 1.097 444 R CB -1.245 29.058 30.300 0.004 0.000 1.343 444 R HN 0.201 nan 8.270 nan 0.000 0.575 445 N N 1.838 120.545 118.700 0.012 0.000 2.669 445 N HA -0.228 4.512 4.740 -0.000 0.000 0.266 445 N C -1.260 174.261 175.510 0.017 0.000 1.024 445 N CA 0.835 53.894 53.050 0.014 0.000 0.766 445 N CB -0.219 38.274 38.487 0.011 0.000 0.898 445 N HN 0.399 nan 8.380 nan 0.000 0.548 446 E N 0.074 120.287 120.200 0.022 0.000 2.383 446 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 446 E C -0.685 175.935 176.600 0.034 0.000 0.918 446 E CA -1.050 55.366 56.400 0.026 0.000 0.764 446 E CB 1.110 30.823 29.700 0.023 0.000 1.252 446 E HN 0.124 nan 8.360 nan 0.000 0.449 447 R N 0.570 121.092 120.500 0.036 0.000 2.720 447 R HA 0.629 4.969 4.340 -0.000 0.000 0.272 447 R C -0.599 175.725 176.300 0.039 0.000 0.991 447 R CA -0.613 55.513 56.100 0.043 0.000 1.010 447 R CB 1.522 31.849 30.300 0.045 0.000 1.141 447 R HN 0.468 nan 8.270 nan 0.000 0.494 448 T N 1.687 116.266 114.554 0.041 0.000 2.886 448 T HA 0.533 4.883 4.350 -0.000 0.000 0.292 448 T C -0.226 174.489 174.700 0.024 0.000 1.012 448 T CA -0.659 61.462 62.100 0.035 0.000 0.982 448 T CB 1.562 70.457 68.868 0.045 0.000 1.018 448 T HN 0.207 nan 8.240 nan 0.000 0.451 449 L N 2.914 124.143 121.223 0.010 0.000 2.329 449 L HA 0.850 5.190 4.340 -0.000 0.000 0.279 449 L C -0.367 176.500 176.870 -0.006 0.000 1.014 449 L CA -1.313 53.523 54.840 -0.006 0.000 0.814 449 L CB 1.768 43.816 42.059 -0.018 0.000 1.257 449 L HN 0.461 nan 8.230 nan 0.000 0.424 450 V N -0.951 118.955 119.914 -0.014 0.000 2.588 450 V HA 0.640 4.760 4.120 -0.000 0.000 0.304 450 V C -0.347 175.728 176.094 -0.032 0.000 1.042 450 V CA -0.445 61.852 62.300 -0.004 0.000 0.877 450 V CB 1.549 33.384 31.823 0.021 0.000 0.996 450 V HN 0.780 nan 8.190 nan 0.000 0.425 451 T N 2.607 117.145 114.554 -0.027 0.000 2.855 451 T HA 0.704 5.054 4.350 -0.000 0.000 0.281 451 T C -0.398 174.288 174.700 -0.022 0.000 1.007 451 T CA 0.033 62.108 62.100 -0.043 0.000 1.009 451 T CB 1.559 70.396 68.868 -0.051 0.000 0.983 451 T HN 1.226 nan 8.240 nan 0.000 0.455 452 T N 3.841 118.376 114.554 -0.031 0.000 2.909 452 T HA 0.421 4.771 4.350 -0.000 0.000 0.299 452 T C 1.007 175.700 174.700 -0.013 0.000 1.073 452 T CA -0.723 61.370 62.100 -0.012 0.000 0.999 452 T CB 1.438 70.302 68.868 -0.005 0.000 1.098 452 T HN 0.623 nan 8.240 nan 0.000 0.477 453 L N 3.066 124.289 121.223 -0.001 0.000 2.275 453 L HA 0.185 4.525 4.340 -0.000 0.000 0.215 453 L C 0.816 177.694 176.870 0.013 0.000 1.119 453 L CA 1.287 56.130 54.840 0.005 0.000 0.790 453 L CB 0.013 42.078 42.059 0.009 0.000 0.919 453 L HN 0.895 nan 8.230 nan 0.000 0.443 454 T N -5.927 108.637 114.554 0.017 0.000 2.900 454 T HA 0.167 4.517 4.350 -0.000 0.000 0.303 454 T C 0.373 175.101 174.700 0.046 0.000 1.142 454 T CA -0.833 61.285 62.100 0.031 0.000 1.007 454 T CB 1.868 70.756 68.868 0.034 0.000 1.156 454 T HN -0.087 nan 8.240 nan 0.000 0.490 455 K N 0.481 120.921 120.400 0.066 0.000 2.147 455 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 455 K C 1.899 178.588 176.600 0.149 0.000 1.049 455 K CA 1.293 57.650 56.287 0.116 0.000 0.936 455 K CB -0.039 32.543 32.500 0.136 0.000 0.722 455 K HN 0.553 nan 8.250 nan 0.000 0.446 456 K N -0.400 120.060 120.400 0.099 0.000 2.314 456 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 456 K C 1.921 178.570 176.600 0.081 0.000 1.045 456 K CA 0.315 56.653 56.287 0.084 0.000 0.988 456 K CB 0.143 32.677 32.500 0.057 0.000 0.783 456 K HN 0.016 nan 8.250 nan 0.000 0.484 457 M N 0.371 120.014 119.600 0.071 0.000 2.117 457 M HA -0.025 4.455 4.480 -0.000 0.000 0.262 457 M C 1.981 178.328 176.300 0.078 0.000 1.065 457 M CA 1.669 57.004 55.300 0.058 0.000 1.114 457 M CB -0.798 31.823 32.600 0.035 0.000 1.361 457 M HN 0.244 nan 8.290 nan 0.000 0.408 458 A N -0.280 122.603 122.820 0.105 0.000 1.873 458 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 458 A C 1.987 179.729 177.584 0.263 0.000 1.186 458 A CA 1.816 53.944 52.037 0.151 0.000 0.616 458 A CB -0.732 18.322 19.000 0.090 0.000 0.823 458 A HN 0.591 nan 8.150 nan 0.000 0.442 459 E N 0.032 120.391 120.200 0.264 0.000 2.085 459 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 459 E C 1.021 177.661 176.600 0.066 0.000 0.994 459 E CA 1.291 57.732 56.400 0.068 0.000 0.801 459 E CB -0.207 29.477 29.700 -0.027 0.000 0.743 459 E HN 0.524 nan 8.360 nan 0.000 0.453 460 D N -0.116 120.339 120.400 0.091 0.000 2.378 460 D HA -0.057 4.583 4.640 -0.000 0.000 0.227 460 D C 1.437 177.843 176.300 0.177 0.000 1.012 460 D CA 0.375 54.442 54.000 0.112 0.000 0.905 460 D CB 0.218 41.081 40.800 0.104 0.000 0.895 460 D HN 0.096 nan 8.370 nan 0.000 0.532 461 L N -0.203 121.107 121.223 0.144 0.000 2.347 461 L HA 0.029 4.369 4.340 -0.000 0.000 0.196 461 L C 2.038 179.000 176.870 0.153 0.000 1.072 461 L CA 1.066 55.990 54.840 0.140 0.000 0.817 461 L CB -0.671 41.432 42.059 0.074 0.000 1.029 461 L HN -0.138 nan 8.230 nan 0.000 0.478 462 T N -0.104 114.533 114.554 0.138 0.000 2.624 462 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 462 T C 1.421 176.176 174.700 0.092 0.000 1.041 462 T CA 1.903 64.076 62.100 0.120 0.000 1.159 462 T CB -0.559 68.385 68.868 0.127 0.000 0.863 462 T HN 0.366 nan 8.240 nan 0.000 0.434 463 D N -0.034 120.407 120.400 0.068 0.000 2.097 463 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 463 D C 1.859 178.192 176.300 0.055 0.000 0.989 463 D CA 1.050 55.069 54.000 0.032 0.000 0.827 463 D CB -0.573 40.220 40.800 -0.013 0.000 0.966 463 D HN 0.480 nan 8.370 nan 0.000 0.456 464 Y N 0.981 121.286 120.300 0.008 0.000 2.256 464 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 464 Y C 2.343 178.248 175.900 0.008 0.000 1.155 464 Y CA 0.746 58.849 58.100 0.004 0.000 1.203 464 Y CB 0.057 38.515 38.460 -0.003 0.000 0.980 464 Y HN -0.063 nan 8.280 nan 0.000 0.530 465 L N -0.859 120.491 121.223 0.212 0.000 2.162 465 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 465 L C 2.301 179.233 176.870 0.103 0.000 1.086 465 L CA 0.620 55.544 54.840 0.139 0.000 0.778 465 L CB -0.412 41.710 42.059 0.105 0.000 0.928 465 L HN -0.052 nan 8.230 nan 0.000 0.446 466 K N 0.423 120.874 120.400 0.085 0.000 2.147 466 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 466 K C 1.919 178.541 176.600 0.036 0.000 1.049 466 K CA 1.137 57.457 56.287 0.056 0.000 0.936 466 K CB -0.139 32.386 32.500 0.042 0.000 0.722 466 K HN 0.164 nan 8.250 nan 0.000 0.446 467 E N 0.789 121.005 120.200 0.027 0.000 2.086 467 E HA -0.155 4.195 4.350 -0.000 0.000 0.200 467 E C 1.207 177.826 176.600 0.031 0.000 1.012 467 E CA 1.749 58.147 56.400 -0.002 0.000 0.812 467 E CB -0.226 29.442 29.700 -0.053 0.000 0.743 467 E HN 0.261 nan 8.360 nan 0.000 0.453 468 A N -0.476 122.385 122.820 0.067 0.000 2.291 468 A HA 0.378 4.698 4.320 -0.000 0.000 0.220 468 A C 1.096 178.707 177.584 0.046 0.000 1.262 468 A CA 0.618 52.692 52.037 0.061 0.000 0.867 468 A CB -0.991 18.056 19.000 0.078 0.000 0.888 468 A HN 0.420 nan 8.150 nan 0.000 0.487 469 G N 0.012 108.836 108.800 0.040 0.000 2.374 469 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.289 469 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.289 469 G C -0.318 174.607 174.900 0.042 0.000 1.004 469 G CA 0.511 45.632 45.100 0.035 0.000 1.292 469 G HN 0.626 nan 8.290 nan 0.000 0.502 470 I N 0.404 121.007 120.570 0.055 0.000 2.500 470 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 470 I C 0.445 176.613 176.117 0.084 0.000 1.063 470 I CA -1.014 60.324 61.300 0.063 0.000 1.062 470 I CB 1.812 39.853 38.000 0.068 0.000 1.223 470 I HN 0.083 nan 8.210 nan 0.000 0.435 471 K N 4.684 125.133 120.400 0.081 0.000 2.320 471 K HA 0.117 4.437 4.320 -0.000 0.000 0.273 471 K C -0.503 176.230 176.600 0.222 0.000 1.146 471 K CA 0.293 56.651 56.287 0.118 0.000 1.144 471 K CB 0.444 32.969 32.500 0.042 0.000 0.878 471 K HN 0.318 nan 8.250 nan 0.000 0.458 472 V N 2.128 122.207 119.914 0.275 0.000 2.823 472 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 472 V C -0.904 175.270 176.094 0.134 0.000 1.072 472 V CA -0.508 61.917 62.300 0.208 0.000 0.937 472 V CB 1.911 33.808 31.823 0.124 0.000 1.013 472 V HN 0.810 nan 8.190 nan 0.000 0.430 473 A N 4.670 127.423 122.820 -0.112 0.000 2.392 473 A HA 0.969 5.289 4.320 -0.000 0.000 0.283 473 A C -1.562 175.985 177.584 -0.062 0.000 1.197 473 A CA -0.647 51.184 52.037 -0.345 0.000 0.895 473 A CB 1.621 20.175 19.000 -0.742 0.000 1.400 473 A HN 1.584 nan 8.150 nan 0.000 0.461 474 Y N -1.254 118.912 120.300 -0.223 0.000 2.474 474 Y HA 0.529 5.079 4.550 -0.000 0.000 0.326 474 Y C -2.227 173.563 175.900 -0.185 0.000 1.160 474 Y CA -0.648 57.342 58.100 -0.185 0.000 1.056 474 Y CB 1.325 39.668 38.460 -0.195 0.000 1.330 474 Y HN 0.493 nan 8.280 nan 0.000 0.447 475 L N 7.105 127.990 121.223 -0.563 0.000 2.324 475 L HA 0.391 4.731 4.340 -0.000 0.000 0.274 475 L C 0.217 176.884 176.870 -0.338 0.000 1.012 475 L CA -0.437 54.227 54.840 -0.292 0.000 0.859 475 L CB 0.403 42.347 42.059 -0.192 0.000 1.224 475 L HN 0.706 nan 8.230 nan 0.000 0.429 484 R N 1.815 122.341 120.500 0.043 0.000 2.127 484 R HA 0.026 4.366 4.340 -0.000 0.000 0.238 484 R C 2.269 178.592 176.300 0.037 0.000 1.134 484 R CA 1.360 57.484 56.100 0.042 0.000 0.975 484 R CB -0.641 29.683 30.300 0.041 0.000 0.865 484 R HN 0.376 nan 8.270 nan 0.000 0.447 485 I N 0.323 120.916 120.570 0.038 0.000 2.567 485 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 485 I C 2.270 178.413 176.117 0.045 0.000 1.184 485 I CA 1.118 62.441 61.300 0.038 0.000 1.451 485 I CB -0.246 37.775 38.000 0.036 0.000 1.089 485 I HN 0.291 nan 8.210 nan 0.000 0.441 486 E N 1.189 121.420 120.200 0.051 0.000 2.230 486 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 486 E C 2.296 178.949 176.600 0.088 0.000 0.987 486 E CA 0.474 56.913 56.400 0.064 0.000 0.841 486 E CB 0.213 29.950 29.700 0.062 0.000 0.783 486 E HN 0.482 nan 8.360 nan 0.000 0.481 487 I N 0.805 121.422 120.570 0.079 0.000 2.252 487 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 487 I C 2.280 178.444 176.117 0.078 0.000 1.102 487 I CA 0.862 62.214 61.300 0.088 0.000 1.385 487 I CB -0.172 37.827 38.000 -0.002 0.000 1.064 487 I HN 0.151 nan 8.210 nan 0.000 0.414 488 I N 0.425 121.021 120.570 0.043 0.000 2.315 488 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 488 I C 2.809 178.967 176.117 0.069 0.000 1.117 488 I CA 1.152 62.477 61.300 0.043 0.000 1.404 488 I CB -0.383 37.632 38.000 0.026 0.000 1.071 488 I HN 0.205 nan 8.210 nan 0.000 0.419 489 R N 0.906 121.448 120.500 0.070 0.000 2.096 489 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 489 R C 1.707 178.058 176.300 0.086 0.000 1.127 489 R CA 1.841 57.982 56.100 0.067 0.000 0.968 489 R CB -0.094 30.241 30.300 0.058 0.000 0.861 489 R HN 0.292 nan 8.270 nan 0.000 0.440 490 D N 0.535 121.013 120.400 0.129 0.000 2.144 490 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 490 D C 1.752 178.163 176.300 0.184 0.000 0.978 490 D CA 0.627 54.720 54.000 0.155 0.000 0.833 490 D CB -0.172 40.774 40.800 0.244 0.000 0.961 490 D HN 0.136 nan 8.370 nan 0.000 0.470 491 L N 1.248 122.614 121.223 0.237 0.000 1.970 491 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 491 L C 2.068 179.005 176.870 0.111 0.000 1.071 491 L CA 1.837 56.799 54.840 0.204 0.000 0.751 491 L CB -0.347 41.792 42.059 0.134 0.000 0.889 491 L HN -0.137 nan 8.230 nan 0.000 0.432 492 R N -0.902 119.646 120.500 0.080 0.000 2.117 492 R HA -0.194 4.146 4.340 -0.000 0.000 0.243 492 R C 2.163 178.490 176.300 0.044 0.000 1.143 492 R CA 1.643 57.775 56.100 0.053 0.000 0.968 492 R CB -0.769 29.557 30.300 0.043 0.000 0.863 492 R HN 0.340 nan 8.270 nan 0.000 0.444 493 L N -0.608 120.643 121.223 0.046 0.000 2.217 493 L HA 0.070 4.410 4.340 -0.000 0.000 0.211 493 L C 1.229 178.109 176.870 0.016 0.000 1.107 493 L CA 2.162 57.019 54.840 0.027 0.000 0.783 493 L CB -0.022 42.051 42.059 0.024 0.000 0.919 493 L HN 0.469 nan 8.230 nan 0.000 0.442 494 G N -1.780 107.035 108.800 0.024 0.000 2.192 494 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.193 494 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.193 494 G C 1.238 176.112 174.900 -0.043 0.000 0.999 494 G CA 0.320 45.424 45.100 0.007 0.000 0.659 494 G HN 0.296 nan 8.290 nan 0.000 0.503 495 K N -0.815 119.524 120.400 -0.103 0.000 2.032 495 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 495 K C 0.462 176.794 176.600 -0.447 0.000 1.048 495 K CA 1.325 57.417 56.287 -0.325 0.000 0.927 495 K CB -0.079 32.125 32.500 -0.493 0.000 0.712 495 K HN 0.523 nan 8.250 nan 0.000 0.441 496 Y N 0.263 120.577 120.300 0.024 0.000 2.387 496 Y HA 0.111 4.661 4.550 -0.000 0.000 0.336 496 Y C 0.761 176.675 175.900 0.024 0.000 1.067 496 Y CA -0.890 57.226 58.100 0.027 0.000 1.114 496 Y CB 1.376 39.855 38.460 0.031 0.000 1.208 496 Y HN -0.078 nan 8.280 nan 0.000 0.458 497 D N 0.807 121.309 120.400 0.170 0.000 2.277 497 D HA 0.100 4.740 4.640 -0.000 0.000 0.209 497 D C -0.148 176.214 176.300 0.103 0.000 0.970 497 D CA 0.915 54.979 54.000 0.107 0.000 0.874 497 D CB 0.655 41.499 40.800 0.075 0.000 0.982 497 D HN 0.196 nan 8.370 nan 0.000 0.504 498 V N 0.935 120.920 119.914 0.119 0.000 2.914 498 V HA 0.472 4.592 4.120 -0.000 0.000 0.314 498 V C -0.656 175.472 176.094 0.056 0.000 1.084 498 V CA -0.986 61.361 62.300 0.078 0.000 0.963 498 V CB 3.110 34.974 31.823 0.068 0.000 1.025 498 V HN -0.064 nan 8.190 nan 0.000 0.432 499 L N 3.069 124.298 121.223 0.011 0.000 2.446 499 L HA 0.661 5.001 4.340 -0.000 0.000 0.268 499 L C -1.072 175.763 176.870 -0.058 0.000 0.975 499 L CA -0.363 54.449 54.840 -0.047 0.000 0.848 499 L CB 1.637 43.663 42.059 -0.056 0.000 1.225 499 L HN 0.491 nan 8.230 nan 0.000 0.410 500 V N 4.645 124.518 119.914 -0.070 0.000 2.607 500 V HA 0.820 4.940 4.120 -0.000 0.000 0.289 500 V C 0.766 176.715 176.094 -0.241 0.000 1.053 500 V CA 0.397 62.638 62.300 -0.098 0.000 0.996 500 V CB 1.074 32.883 31.823 -0.024 0.000 0.995 500 V HN 0.939 nan 8.190 nan 0.000 0.476 501 G N 2.017 110.675 108.800 -0.238 0.000 2.976 501 G HA2 0.628 4.588 3.960 -0.000 0.000 0.276 501 G HA3 0.628 4.588 3.960 -0.000 0.000 0.276 501 G C -0.184 174.574 174.900 -0.236 0.000 1.207 501 G CA 0.357 45.275 45.100 -0.305 0.000 0.803 501 G HN 0.651 nan 8.290 nan 0.000 0.572 502 I N -2.126 118.343 120.570 -0.169 0.000 4.578 502 I HA 0.366 4.536 4.170 -0.000 0.000 0.296 502 I C -0.668 175.411 176.117 -0.063 0.000 1.136 502 I CA -0.113 61.125 61.300 -0.104 0.000 1.344 502 I CB 0.904 38.846 38.000 -0.097 0.000 1.712 502 I HN 0.363 nan 8.210 nan 0.000 0.460 503 N N 2.393 121.060 118.700 -0.055 0.000 2.800 503 N HA 0.288 5.028 4.740 -0.000 0.000 0.240 503 N C 0.289 175.777 175.510 -0.037 0.000 1.096 503 N CA -0.222 52.812 53.050 -0.028 0.000 0.877 503 N CB 0.954 39.450 38.487 0.015 0.000 1.138 503 N HN 0.384 nan 8.380 nan 0.000 0.509 504 L N 2.468 123.661 121.223 -0.049 0.000 2.622 504 L HA 0.018 4.358 4.340 -0.000 0.000 0.233 504 L C 1.858 178.714 176.870 -0.023 0.000 1.156 504 L CA 0.410 55.224 54.840 -0.043 0.000 0.866 504 L CB 0.005 42.034 42.059 -0.049 0.000 0.980 504 L HN 0.477 nan 8.230 nan 0.000 0.448 505 L N 0.147 121.361 121.223 -0.016 0.000 2.376 505 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 505 L C 1.485 178.378 176.870 0.038 0.000 1.133 505 L CA 0.151 54.994 54.840 0.006 0.000 0.816 505 L CB -0.605 41.455 42.059 0.002 0.000 0.933 505 L HN 0.407 nan 8.230 nan 0.000 0.449 506 R N 2.194 122.714 120.500 0.033 0.000 2.623 506 R HA 0.057 4.397 4.340 -0.000 0.000 0.271 506 R C 0.029 176.355 176.300 0.044 0.000 1.043 506 R CA -0.360 55.769 56.100 0.047 0.000 1.083 506 R CB 0.153 30.472 30.300 0.032 0.000 0.974 506 R HN 0.166 nan 8.270 nan 0.000 0.436 507 E N 1.524 121.758 120.200 0.057 0.000 2.398 507 E HA 0.205 4.555 4.350 -0.000 0.000 0.263 507 E C 0.390 177.012 176.600 0.036 0.000 1.046 507 E CA 0.040 56.471 56.400 0.051 0.000 0.908 507 E CB 0.793 30.529 29.700 0.059 0.000 0.963 507 E HN 0.940 nan 8.360 nan 0.000 0.431 508 G N 2.268 111.088 108.800 0.033 0.000 2.192 508 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.193 508 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.193 508 G C 0.400 175.313 174.900 0.021 0.000 0.999 508 G CA -0.014 45.103 45.100 0.028 0.000 0.659 508 G HN 0.455 nan 8.290 nan 0.000 0.503 509 L N 1.118 122.351 121.223 0.017 0.000 2.928 509 L HA 0.368 4.708 4.340 -0.000 0.000 0.246 509 L C 0.067 176.943 176.870 0.009 0.000 1.239 509 L CA -0.280 54.565 54.840 0.008 0.000 1.035 509 L CB 0.574 42.632 42.059 -0.002 0.000 1.360 509 L HN -0.050 nan 8.230 nan 0.000 0.529 510 D N 1.282 121.691 120.400 0.015 0.000 3.057 510 D HA 0.219 4.859 4.640 -0.000 0.000 0.246 510 D C 0.110 176.419 176.300 0.014 0.000 1.238 510 D CA -0.073 53.935 54.000 0.013 0.000 0.949 510 D CB 0.243 41.053 40.800 0.017 0.000 1.086 510 D HN 0.059 nan 8.370 nan 0.000 0.487 511 I N 2.371 122.949 120.570 0.014 0.000 2.471 511 I HA 0.066 4.236 4.170 -0.000 0.000 0.286 511 I C -0.966 175.160 176.117 0.014 0.000 1.079 511 I CA -1.559 59.752 61.300 0.017 0.000 1.398 511 I CB 1.018 39.030 38.000 0.022 0.000 1.403 511 I HN -0.010 nan 8.210 nan 0.000 0.530 512 P HA -0.072 nan 4.420 nan 0.000 0.229 512 P C 0.828 178.136 177.300 0.013 0.000 1.160 512 P CA 0.905 64.011 63.100 0.010 0.000 0.777 512 P CB 0.372 32.076 31.700 0.007 0.000 0.814 513 E N -0.275 119.936 120.200 0.018 0.000 2.418 513 E HA -0.008 4.342 4.350 -0.000 0.000 0.197 513 E C 0.464 177.078 176.600 0.023 0.000 1.026 513 E CA 0.272 56.685 56.400 0.021 0.000 0.862 513 E CB -0.555 29.161 29.700 0.026 0.000 0.799 513 E HN 0.066 nan 8.360 nan 0.000 0.518 514 V N 1.525 121.451 119.914 0.020 0.000 2.387 514 V HA 0.003 4.123 4.120 -0.000 0.000 0.260 514 V C 1.183 177.289 176.094 0.020 0.000 1.054 514 V CA 0.498 62.810 62.300 0.020 0.000 0.967 514 V CB 1.057 32.888 31.823 0.014 0.000 1.036 514 V HN 0.160 nan 8.190 nan 0.000 0.481 515 S N 5.222 120.938 115.700 0.027 0.000 2.503 515 S HA 0.202 4.672 4.470 -0.000 0.000 0.215 515 S C 0.166 174.797 174.600 0.052 0.000 1.003 515 S CA 0.081 58.301 58.200 0.034 0.000 0.910 515 S CB 0.091 63.310 63.200 0.032 0.000 0.790 515 S HN 0.482 nan 8.310 nan 0.000 0.514 516 L N 1.766 123.015 121.223 0.044 0.000 2.410 516 L HA 0.714 5.054 4.340 -0.000 0.000 0.270 516 L C -1.589 175.288 176.870 0.012 0.000 0.983 516 L CA -0.612 54.257 54.840 0.047 0.000 0.822 516 L CB 2.129 44.226 42.059 0.064 0.000 1.285 516 L HN -0.058 nan 8.230 nan 0.000 0.409 517 V N 4.624 124.524 119.914 -0.023 0.000 2.443 517 V HA 0.815 4.935 4.120 -0.000 0.000 0.293 517 V C -0.073 175.978 176.094 -0.072 0.000 1.021 517 V CA -0.377 61.897 62.300 -0.043 0.000 0.848 517 V CB 1.427 33.216 31.823 -0.056 0.000 0.998 517 V HN 0.964 nan 8.190 nan 0.000 0.424 518 A N 6.735 129.534 122.820 -0.035 0.000 2.258 518 A HA 0.823 5.143 4.320 -0.000 0.000 0.316 518 A C -0.487 177.091 177.584 -0.010 0.000 1.279 518 A CA -0.398 51.620 52.037 -0.032 0.000 0.876 518 A CB 0.318 19.373 19.000 0.091 0.000 1.170 518 A HN 0.796 nan 8.150 nan 0.000 0.520 519 I N 4.089 124.623 120.570 -0.060 0.000 2.306 519 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 519 I C -0.467 175.678 176.117 0.048 0.000 1.036 519 I CA -0.121 61.161 61.300 -0.030 0.000 1.221 519 I CB 0.825 38.779 38.000 -0.078 0.000 1.385 519 I HN 0.512 nan 8.210 nan 0.000 0.472 520 L N 6.021 127.303 121.223 0.100 0.000 2.350 520 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 520 L C 0.262 177.169 176.870 0.061 0.000 1.099 520 L CA -0.187 54.735 54.840 0.137 0.000 0.808 520 L CB 0.421 42.530 42.059 0.084 0.000 1.149 520 L HN 0.609 nan 8.230 nan 0.000 0.442 521 D N 1.932 122.370 120.400 0.064 0.000 2.746 521 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 521 D C 1.127 177.434 176.300 0.012 0.000 1.129 521 D CA 0.927 54.945 54.000 0.030 0.000 0.691 521 D CB -0.518 40.292 40.800 0.015 0.000 1.077 521 D HN 0.764 nan 8.370 nan 0.000 0.432 522 A N 0.644 123.471 122.820 0.011 0.000 1.940 522 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 522 A C 1.888 179.460 177.584 -0.020 0.000 1.176 522 A CA 2.221 54.246 52.037 -0.020 0.000 0.631 522 A CB -0.051 18.927 19.000 -0.036 0.000 0.814 522 A HN 0.433 nan 8.150 nan 0.000 0.446 523 D N -0.740 119.656 120.400 -0.007 0.000 2.327 523 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 523 D C 0.008 176.306 176.300 -0.003 0.000 0.989 523 D CA 0.294 54.290 54.000 -0.007 0.000 0.873 523 D CB -0.300 40.499 40.800 -0.002 0.000 0.955 523 D HN 0.056 nan 8.370 nan 0.000 0.515 524 K N 2.433 122.833 120.400 0.001 0.000 2.336 524 K HA 0.115 4.435 4.320 -0.000 0.000 0.290 524 K C 0.123 176.725 176.600 0.003 0.000 1.067 524 K CA -0.056 56.234 56.287 0.004 0.000 0.962 524 K CB -0.132 32.372 32.500 0.007 0.000 1.008 524 K HN 0.201 nan 8.250 nan 0.000 0.467 525 E N 0.870 121.073 120.200 0.005 0.000 2.636 525 E HA 0.169 4.519 4.350 -0.000 0.000 0.278 525 E C 0.986 177.598 176.600 0.020 0.000 1.064 525 E CA 1.024 57.429 56.400 0.009 0.000 1.011 525 E CB 0.159 29.867 29.700 0.013 0.000 1.029 525 E HN 0.754 nan 8.360 nan 0.000 0.463 526 G N -0.389 108.431 108.800 0.034 0.000 2.343 526 G HA2 0.110 4.070 3.960 -0.000 0.000 0.289 526 G HA3 0.110 4.070 3.960 -0.000 0.000 0.289 526 G C -0.698 174.272 174.900 0.116 0.000 1.295 526 G CA -0.424 44.717 45.100 0.068 0.000 0.869 526 G HN 0.389 nan 8.290 nan 0.000 0.522 527 F N 0.317 120.260 119.950 -0.012 0.000 2.179 527 F HA 0.351 4.878 4.527 -0.000 0.000 0.292 527 F C 2.341 178.134 175.800 -0.012 0.000 1.089 527 F CA 1.260 59.252 58.000 -0.013 0.000 1.295 527 F CB -0.204 38.787 39.000 -0.014 0.000 1.041 527 F HN 0.189 nan 8.300 nan 0.000 0.487 528 L N 0.452 121.581 121.223 -0.157 0.000 2.551 528 L HA -0.014 4.326 4.340 -0.000 0.000 0.228 528 L C 1.006 177.755 176.870 -0.203 0.000 1.153 528 L CA 0.474 55.151 54.840 -0.273 0.000 0.851 528 L CB -0.480 41.516 42.059 -0.105 0.000 0.959 528 L HN 0.022 nan 8.230 nan 0.000 0.451 529 R N 0.051 120.471 120.500 -0.133 0.000 2.633 529 R HA 0.184 4.524 4.340 -0.000 0.000 0.348 529 R C 0.544 176.786 176.300 -0.096 0.000 1.100 529 R CA -0.064 55.977 56.100 -0.098 0.000 1.068 529 R CB 0.200 30.471 30.300 -0.048 0.000 1.351 529 R HN 0.213 nan 8.270 nan 0.000 0.575 530 S N -0.443 115.165 115.700 -0.153 0.000 2.617 530 S HA 0.115 4.585 4.470 -0.000 0.000 0.269 530 S C 1.272 175.804 174.600 -0.113 0.000 1.292 530 S CA -0.646 57.491 58.200 -0.105 0.000 1.010 530 S CB 2.225 65.369 63.200 -0.093 0.000 0.944 530 S HN 0.206 nan 8.310 nan 0.000 0.536 531 E N 1.568 121.725 120.200 -0.072 0.000 2.114 531 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 531 E C 1.915 178.458 176.600 -0.095 0.000 1.008 531 E CA 1.528 57.884 56.400 -0.072 0.000 0.810 531 E CB -0.146 29.524 29.700 -0.050 0.000 0.739 531 E HN 0.756 nan 8.360 nan 0.000 0.456 532 R N -0.278 120.161 120.500 -0.102 0.000 2.075 532 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 532 R C 2.766 178.963 176.300 -0.172 0.000 1.114 532 R CA 1.199 57.223 56.100 -0.126 0.000 0.972 532 R CB -0.234 30.014 30.300 -0.086 0.000 0.869 532 R HN 0.026 nan 8.270 nan 0.000 0.437 533 S N 1.275 116.821 115.700 -0.256 0.000 2.382 533 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 533 S C 1.941 176.418 174.600 -0.206 0.000 1.027 533 S CA 0.970 58.978 58.200 -0.320 0.000 0.991 533 S CB -0.129 62.742 63.200 -0.549 0.000 0.823 533 S HN 0.184 nan 8.310 nan 0.000 0.469 534 L N 0.976 122.097 121.223 -0.169 0.000 1.988 534 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 534 L C 2.247 179.048 176.870 -0.115 0.000 1.071 534 L CA 1.233 55.996 54.840 -0.129 0.000 0.744 534 L CB -0.543 41.450 42.059 -0.110 0.000 0.893 534 L HN 0.288 nan 8.230 nan 0.000 0.433 535 I N -0.447 120.056 120.570 -0.111 0.000 2.236 535 I HA -0.366 3.804 4.170 -0.000 0.000 0.249 535 I C 2.754 178.813 176.117 -0.096 0.000 1.102 535 I CA 1.306 62.546 61.300 -0.100 0.000 1.365 535 I CB -0.321 37.619 38.000 -0.100 0.000 1.051 535 I HN 0.470 nan 8.210 nan 0.000 0.420 536 Q N -0.045 119.691 119.800 -0.106 0.000 2.079 536 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 536 Q C 2.252 178.209 176.000 -0.071 0.000 0.974 536 Q CA 2.001 57.754 55.803 -0.084 0.000 0.840 536 Q CB -0.589 28.103 28.738 -0.077 0.000 0.898 536 Q HN 0.519 nan 8.270 nan 0.000 0.430 537 T N 1.664 116.166 114.554 -0.086 0.000 2.777 537 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 537 T C 2.081 176.736 174.700 -0.074 0.000 1.040 537 T CA 0.741 62.794 62.100 -0.078 0.000 1.141 537 T CB -0.190 68.623 68.868 -0.091 0.000 0.868 537 T HN 0.166 nan 8.240 nan 0.000 0.444 538 I N 1.579 122.099 120.570 -0.084 0.000 2.264 538 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 538 I C 2.887 178.964 176.117 -0.066 0.000 1.111 538 I CA 1.297 62.546 61.300 -0.085 0.000 1.382 538 I CB -0.731 37.215 38.000 -0.089 0.000 1.060 538 I HN 0.322 nan 8.210 nan 0.000 0.418 539 G N 0.675 109.440 108.800 -0.058 0.000 2.462 539 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.220 539 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.220 539 G C 1.583 176.464 174.900 -0.033 0.000 1.121 539 G CA 0.317 45.391 45.100 -0.043 0.000 0.758 539 G HN 0.179 nan 8.290 nan 0.000 0.559 540 R N 0.581 121.060 120.500 -0.035 0.000 2.357 540 R HA 0.175 4.515 4.340 -0.000 0.000 0.202 540 R C 2.030 178.317 176.300 -0.021 0.000 1.047 540 R CA 0.601 56.686 56.100 -0.025 0.000 1.034 540 R CB -0.598 29.686 30.300 -0.027 0.000 0.875 540 R HN 0.397 nan 8.270 nan 0.000 0.473 541 A N -0.438 122.366 122.820 -0.026 0.000 2.288 541 A HA 0.324 4.644 4.320 -0.000 0.000 0.216 541 A C 1.825 179.404 177.584 -0.009 0.000 1.199 541 A CA 0.498 52.525 52.037 -0.016 0.000 0.891 541 A CB 0.222 19.207 19.000 -0.026 0.000 0.923 541 A HN 0.172 nan 8.150 nan 0.000 0.500 542 A N -0.226 122.585 122.820 -0.015 0.000 2.209 542 A HA 0.006 4.326 4.320 -0.000 0.000 0.212 542 A C 2.016 179.594 177.584 -0.009 0.000 1.158 542 A CA 0.610 52.639 52.037 -0.013 0.000 0.742 542 A CB -0.333 18.655 19.000 -0.020 0.000 0.790 542 A HN 0.289 nan 8.150 nan 0.000 0.472 543 R N 0.351 120.847 120.500 -0.006 0.000 2.075 543 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 543 R C 0.631 176.930 176.300 -0.001 0.000 1.114 543 R CA 0.330 56.428 56.100 -0.004 0.000 0.972 543 R CB -0.640 29.659 30.300 -0.001 0.000 0.869 543 R HN 0.577 nan 8.270 nan 0.000 0.437 544 N N 0.449 119.151 118.700 0.004 0.000 2.518 544 N HA 0.092 4.831 4.740 -0.000 0.000 0.283 544 N C 0.216 175.731 175.510 0.008 0.000 1.119 544 N CA 0.275 53.330 53.050 0.007 0.000 0.983 544 N CB 1.742 40.236 38.487 0.013 0.000 1.139 544 N HN 0.019 nan 8.380 nan 0.000 0.465 545 A N 3.045 125.869 122.820 0.007 0.000 2.206 545 A HA -0.006 4.314 4.320 -0.000 0.000 0.211 545 A C 0.585 178.175 177.584 0.010 0.000 1.158 545 A CA 0.627 52.668 52.037 0.007 0.000 0.761 545 A CB -0.082 18.921 19.000 0.005 0.000 0.801 545 A HN 0.699 nan 8.150 nan 0.000 0.473 546 N N 0.615 119.323 118.700 0.013 0.000 2.389 546 N HA 0.163 4.903 4.740 -0.000 0.000 0.260 546 N C 0.442 175.974 175.510 0.037 0.000 1.191 546 N CA 0.311 53.370 53.050 0.014 0.000 0.885 546 N CB 0.510 38.999 38.487 0.005 0.000 1.162 546 N HN 0.325 nan 8.380 nan 0.000 0.512 547 G N 0.127 108.952 108.800 0.041 0.000 2.380 547 G HA2 0.120 4.080 3.960 -0.000 0.000 0.242 547 G HA3 0.120 4.080 3.960 -0.000 0.000 0.242 547 G C -0.643 174.330 174.900 0.122 0.000 1.298 547 G CA 0.483 45.617 45.100 0.056 0.000 0.878 547 G HN 0.382 nan 8.290 nan 0.000 0.542 548 H N 0.359 119.413 119.070 -0.026 0.000 2.954 548 H HA 0.500 5.056 4.556 -0.000 0.000 0.361 548 H C -1.157 174.142 175.328 -0.049 0.000 1.122 548 H CA -0.529 55.498 56.048 -0.036 0.000 1.217 548 H CB 1.948 31.690 29.762 -0.032 0.000 1.776 548 H HN 0.385 nan 8.280 nan 0.000 0.533 549 V N 6.461 126.007 119.914 -0.614 0.000 2.513 549 V HA 0.419 4.539 4.120 -0.000 0.000 0.299 549 V C 0.024 175.741 176.094 -0.628 0.000 1.035 549 V CA -0.584 61.443 62.300 -0.454 0.000 0.889 549 V CB 1.488 33.139 31.823 -0.288 0.000 0.988 549 V HN 0.644 nan 8.190 nan 0.000 0.440 550 I N 4.884 125.205 120.570 -0.415 0.000 2.433 550 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 550 I C -0.445 175.402 176.117 -0.450 0.000 1.001 550 I CA -0.413 60.617 61.300 -0.449 0.000 1.119 550 I CB 1.982 39.702 38.000 -0.467 0.000 1.289 550 I HN 0.449 nan 8.210 nan 0.000 0.438 551 M N 6.111 125.457 119.600 -0.423 0.000 2.167 551 M HA 0.403 4.883 4.480 -0.000 0.000 0.333 551 M C -1.422 174.678 176.300 -0.332 0.000 1.030 551 M CA -0.400 54.718 55.300 -0.302 0.000 0.963 551 M CB 1.336 33.831 32.600 -0.175 0.000 1.589 551 M HN 0.349 nan 8.290 nan 0.000 0.431 552 Y N 2.454 122.728 120.300 -0.044 0.000 2.404 552 Y HA 0.698 5.248 4.550 -0.000 0.000 0.344 552 Y C 0.235 176.115 175.900 -0.033 0.000 0.970 552 Y CA -0.521 57.557 58.100 -0.036 0.000 1.180 552 Y CB 0.953 39.390 38.460 -0.038 0.000 1.138 552 Y HN 0.741 nan 8.280 nan 0.000 0.510 553 A N 2.161 125.054 122.820 0.123 0.000 2.610 553 A HA 0.424 4.744 4.320 -0.000 0.000 0.291 553 A C -0.510 177.101 177.584 0.045 0.000 1.086 553 A CA -0.787 51.285 52.037 0.058 0.000 0.677 553 A CB 1.307 20.318 19.000 0.019 0.000 1.278 553 A HN 0.625 nan 8.150 nan 0.000 0.414 554 D N -0.149 120.267 120.400 0.026 0.000 2.355 554 D HA 0.166 4.806 4.640 -0.000 0.000 0.206 554 D C 0.366 176.672 176.300 0.010 0.000 1.010 554 D CA 1.462 55.473 54.000 0.018 0.000 0.875 554 D CB 1.012 41.819 40.800 0.012 0.000 0.966 554 D HN 0.527 nan 8.370 nan 0.000 0.512 555 T N -0.068 114.489 114.554 0.006 0.000 2.864 555 T HA 0.452 4.802 4.350 -0.000 0.000 0.299 555 T C -1.602 173.095 174.700 -0.005 0.000 1.166 555 T CA -0.690 61.410 62.100 0.000 0.000 1.007 555 T CB 1.406 70.274 68.868 -0.000 0.000 1.219 555 T HN -0.279 nan 8.240 nan 0.000 0.506 556 I N 4.427 124.992 120.570 -0.009 0.000 2.312 556 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 556 I C 1.362 177.470 176.117 -0.015 0.000 1.008 556 I CA -0.456 60.835 61.300 -0.015 0.000 1.226 556 I CB 0.584 38.573 38.000 -0.017 0.000 1.371 556 I HN 0.851 nan 8.210 nan 0.000 0.468 557 T N 2.499 117.042 114.554 -0.018 0.000 2.816 557 T HA 0.238 4.588 4.350 -0.000 0.000 0.282 557 T C 1.148 175.836 174.700 -0.020 0.000 0.993 557 T CA -0.479 61.610 62.100 -0.017 0.000 0.994 557 T CB 1.737 70.594 68.868 -0.017 0.000 1.025 557 T HN 0.459 nan 8.240 nan 0.000 0.529 558 K N 0.695 121.084 120.400 -0.018 0.000 2.057 558 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 558 K C 2.478 179.062 176.600 -0.026 0.000 1.049 558 K CA 1.830 58.105 56.287 -0.020 0.000 0.931 558 K CB -0.988 31.502 32.500 -0.017 0.000 0.714 558 K HN 0.632 nan 8.250 nan 0.000 0.440 559 S N 0.670 116.353 115.700 -0.028 0.000 2.359 559 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 559 S C 2.011 176.584 174.600 -0.045 0.000 1.039 559 S CA 1.996 60.174 58.200 -0.037 0.000 1.042 559 S CB -0.410 62.767 63.200 -0.038 0.000 0.915 559 S HN 0.300 nan 8.310 nan 0.000 0.439 560 M N 1.029 120.603 119.600 -0.043 0.000 2.065 560 M HA -0.175 4.305 4.480 -0.000 0.000 0.259 560 M C 2.489 178.761 176.300 -0.047 0.000 1.069 560 M CA 1.657 56.928 55.300 -0.049 0.000 1.110 560 M CB -0.493 32.081 32.600 -0.045 0.000 1.328 560 M HN 0.336 nan 8.290 nan 0.000 0.405 561 E N 0.743 120.920 120.200 -0.037 0.000 2.118 561 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 561 E C 1.775 178.354 176.600 -0.035 0.000 0.992 561 E CA 1.243 57.623 56.400 -0.034 0.000 0.804 561 E CB -0.049 29.635 29.700 -0.027 0.000 0.741 561 E HN 0.488 nan 8.360 nan 0.000 0.458 562 I N 0.355 120.903 120.570 -0.037 0.000 2.193 562 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 562 I C 2.545 178.635 176.117 -0.045 0.000 1.084 562 I CA 0.910 62.187 61.300 -0.038 0.000 1.365 562 I CB -0.375 37.602 38.000 -0.038 0.000 1.064 562 I HN 0.156 nan 8.210 nan 0.000 0.410 563 A N 0.973 123.761 122.820 -0.053 0.000 1.908 563 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 563 A C 2.324 179.873 177.584 -0.059 0.000 1.181 563 A CA 1.674 53.674 52.037 -0.062 0.000 0.627 563 A CB -0.921 18.035 19.000 -0.073 0.000 0.818 563 A HN 0.402 nan 8.150 nan 0.000 0.445 564 I N -1.062 119.474 120.570 -0.057 0.000 2.226 564 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 564 I C 2.773 178.865 176.117 -0.043 0.000 1.100 564 I CA 1.814 63.082 61.300 -0.055 0.000 1.374 564 I CB -0.165 37.802 38.000 -0.054 0.000 1.057 564 I HN 0.422 nan 8.210 nan 0.000 0.413 565 Q N 0.938 120.716 119.800 -0.037 0.000 2.172 565 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 565 Q C 1.854 177.837 176.000 -0.029 0.000 0.964 565 Q CA 1.637 57.423 55.803 -0.029 0.000 0.855 565 Q CB -0.082 28.640 28.738 -0.026 0.000 0.918 565 Q HN 0.345 nan 8.270 nan 0.000 0.444 566 E N -0.674 119.505 120.200 -0.035 0.000 2.046 566 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 566 E C 1.725 178.305 176.600 -0.034 0.000 0.982 566 E CA 2.019 58.398 56.400 -0.035 0.000 0.800 566 E CB -0.613 29.062 29.700 -0.042 0.000 0.756 566 E HN 0.399 nan 8.360 nan 0.000 0.449 567 T N 0.579 115.109 114.554 -0.040 0.000 2.759 567 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 567 T C 1.765 176.449 174.700 -0.028 0.000 1.042 567 T CA 1.696 63.772 62.100 -0.039 0.000 1.140 567 T CB -0.271 68.568 68.868 -0.049 0.000 0.864 567 T HN 0.086 nan 8.240 nan 0.000 0.455 568 K N 1.399 121.784 120.400 -0.025 0.000 1.991 568 K HA -0.070 4.250 4.320 -0.000 0.000 0.212 568 K C 2.409 179.002 176.600 -0.011 0.000 1.049 568 K CA 1.424 57.701 56.287 -0.016 0.000 0.932 568 K CB -0.240 32.250 32.500 -0.016 0.000 0.717 568 K HN 0.153 nan 8.250 nan 0.000 0.441 569 R N 0.103 120.595 120.500 -0.013 0.000 2.127 569 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 569 R C 2.336 178.631 176.300 -0.008 0.000 1.134 569 R CA 1.765 57.859 56.100 -0.009 0.000 0.975 569 R CB -0.126 30.167 30.300 -0.012 0.000 0.865 569 R HN 0.154 nan 8.270 nan 0.000 0.447 570 R N 0.011 120.502 120.500 -0.015 0.000 2.075 570 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 570 R C 2.460 178.753 176.300 -0.012 0.000 1.114 570 R CA 1.003 57.092 56.100 -0.018 0.000 0.972 570 R CB -0.131 30.153 30.300 -0.027 0.000 0.869 570 R HN 0.112 nan 8.270 nan 0.000 0.437 571 R N 0.154 120.650 120.500 -0.008 0.000 2.075 571 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 571 R C 2.040 178.348 176.300 0.012 0.000 1.126 571 R CA 1.409 57.510 56.100 0.001 0.000 0.963 571 R CB -0.292 30.009 30.300 0.002 0.000 0.858 571 R HN 0.269 nan 8.270 nan 0.000 0.435 572 A N 1.389 124.216 122.820 0.011 0.000 1.892 572 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 572 A C 2.185 179.787 177.584 0.030 0.000 1.188 572 A CA 1.687 53.735 52.037 0.018 0.000 0.631 572 A CB -0.604 18.403 19.000 0.012 0.000 0.822 572 A HN 0.378 nan 8.150 nan 0.000 0.447 573 I N -0.848 119.738 120.570 0.026 0.000 2.315 573 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 573 I C 2.809 178.963 176.117 0.061 0.000 1.117 573 I CA 1.489 62.813 61.300 0.039 0.000 1.404 573 I CB -0.379 37.632 38.000 0.017 0.000 1.071 573 I HN 0.455 nan 8.210 nan 0.000 0.419 574 Q N 0.230 120.052 119.800 0.036 0.000 2.079 574 Q HA -0.258 4.082 4.340 -0.000 0.000 0.200 574 Q C 2.103 178.164 176.000 0.103 0.000 0.974 574 Q CA 1.550 57.381 55.803 0.046 0.000 0.840 574 Q CB -0.092 28.651 28.738 0.008 0.000 0.898 574 Q HN 0.457 nan 8.270 nan 0.000 0.430 575 E N 0.432 120.676 120.200 0.073 0.000 2.106 575 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 575 E C 1.754 178.404 176.600 0.083 0.000 0.984 575 E CA 0.903 57.344 56.400 0.068 0.000 0.806 575 E CB 0.189 29.913 29.700 0.041 0.000 0.750 575 E HN 0.157 nan 8.360 nan 0.000 0.458 576 E N -0.486 119.767 120.200 0.089 0.000 2.150 576 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 576 E C 1.626 178.306 176.600 0.133 0.000 0.985 576 E CA 1.025 57.477 56.400 0.088 0.000 0.814 576 E CB -0.303 29.443 29.700 0.076 0.000 0.752 576 E HN 0.433 nan 8.360 nan 0.000 0.466 577 Y N 0.447 120.783 120.300 0.059 0.000 2.263 577 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 577 Y C 1.595 177.584 175.900 0.147 0.000 1.130 577 Y CA 1.744 59.911 58.100 0.111 0.000 1.179 577 Y CB -0.164 38.318 38.460 0.037 0.000 0.998 577 Y HN 0.066 nan 8.280 nan 0.000 0.532 578 N N 0.392 119.208 118.700 0.194 0.000 2.188 578 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 578 N C 1.809 177.330 175.510 0.018 0.000 1.018 578 N CA 1.293 54.401 53.050 0.096 0.000 0.858 578 N CB -0.333 38.219 38.487 0.109 0.000 0.989 578 N HN 0.350 nan 8.380 nan 0.000 0.426 579 R N 0.888 121.400 120.500 0.019 0.000 2.094 579 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 579 R C 2.121 178.385 176.300 -0.059 0.000 1.137 579 R CA 1.600 57.693 56.100 -0.012 0.000 0.943 579 R CB -0.196 30.102 30.300 -0.003 0.000 0.850 579 R HN 0.247 nan 8.270 nan 0.000 0.433 580 K N -0.071 120.275 120.400 -0.089 0.000 2.026 580 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 580 K C 1.038 177.430 176.600 -0.348 0.000 1.048 580 K CA 1.807 57.966 56.287 -0.213 0.000 0.929 580 K CB -0.024 32.336 32.500 -0.234 0.000 0.713 580 K HN 0.318 nan 8.250 nan 0.000 0.439 581 H N -1.105 117.766 119.070 -0.331 0.000 2.538 581 H HA 0.239 4.795 4.556 -0.000 0.000 0.286 581 H C 0.471 175.704 175.328 -0.158 0.000 1.035 581 H CA 0.496 56.369 56.048 -0.292 0.000 1.169 581 H CB 0.662 30.127 29.762 -0.495 0.000 1.417 581 H HN 0.542 nan 8.280 nan 0.000 0.567 582 G N 1.201 109.972 108.800 -0.048 0.000 2.341 582 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.292 582 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.292 582 G C -0.121 174.780 174.900 0.002 0.000 1.021 582 G CA 0.078 45.163 45.100 -0.024 0.000 0.905 582 G HN 0.244 nan 8.290 nan 0.000 0.508 583 I N -0.036 120.544 120.570 0.017 0.000 2.396 583 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 583 I C 0.614 176.748 176.117 0.029 0.000 0.999 583 I CA -1.031 60.289 61.300 0.034 0.000 1.310 583 I CB 1.538 39.579 38.000 0.069 0.000 1.404 583 I HN -0.107 nan 8.210 nan 0.000 0.496 584 V N 7.956 127.883 119.914 0.022 0.000 2.326 584 V HA 0.290 4.410 4.120 -0.000 0.000 0.281 584 V C -2.013 174.091 176.094 0.017 0.000 1.015 584 V CA -1.499 60.811 62.300 0.017 0.000 0.823 584 V CB 1.375 33.204 31.823 0.009 0.000 1.009 584 V HN 0.628 nan 8.190 nan 0.000 0.436 585 P HA 0.339 nan 4.420 nan 0.000 0.268 585 P C -0.662 176.642 177.300 0.007 0.000 1.204 585 P CA -0.144 62.965 63.100 0.015 0.000 0.768 585 P CB 0.784 32.494 31.700 0.017 0.000 0.842 586 R N 0.822 121.323 120.500 0.002 0.000 2.673 586 R HA 0.389 4.729 4.340 -0.000 0.000 0.281 586 R C -0.329 175.969 176.300 -0.004 0.000 0.991 586 R CA -0.764 55.336 56.100 -0.001 0.000 0.896 586 R CB 1.404 31.702 30.300 -0.003 0.000 1.201 586 R HN 0.319 nan 8.270 nan 0.000 0.457 587 T N 2.071 116.623 114.554 -0.003 0.000 2.908 587 T HA 0.020 4.370 4.350 -0.000 0.000 0.301 587 T C 0.789 175.484 174.700 -0.008 0.000 1.019 587 T CA -0.349 61.749 62.100 -0.004 0.000 1.152 587 T CB 0.231 69.099 68.868 0.001 0.000 0.966 587 T HN 0.413 nan 8.240 nan 0.000 0.540 588 V N 1.295 121.202 119.914 -0.012 0.000 2.458 588 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 588 V C 0.501 176.589 176.094 -0.011 0.000 1.009 588 V CA -0.827 61.463 62.300 -0.017 0.000 1.091 588 V CB -0.442 31.368 31.823 -0.022 0.000 0.960 588 V HN 0.654 nan 8.190 nan 0.000 0.476 589 K N 5.084 125.477 120.400 -0.012 0.000 2.412 589 K HA 0.355 4.675 4.320 -0.000 0.000 0.284 589 K C -0.203 176.395 176.600 -0.003 0.000 1.046 589 K CA 0.463 56.746 56.287 -0.006 0.000 0.999 589 K CB 0.255 32.751 32.500 -0.007 0.000 0.941 589 K HN 0.914 nan 8.250 nan 0.000 0.474 590 K N 2.689 123.091 120.400 0.003 0.000 2.509 590 K HA 0.405 4.725 4.320 -0.000 0.000 0.266 590 K C -0.890 175.717 176.600 0.011 0.000 0.987 590 K CA -0.952 55.339 56.287 0.008 0.000 0.868 590 K CB 2.027 34.533 32.500 0.010 0.000 1.421 590 K HN 0.535 nan 8.250 nan 0.000 0.444 591 E N 0.717 120.925 120.200 0.015 0.000 2.446 591 E HA 0.527 4.876 4.350 -0.000 0.000 0.267 591 E C -1.120 175.492 176.600 0.021 0.000 0.955 591 E CA -0.849 55.561 56.400 0.017 0.000 0.842 591 E CB 2.223 31.932 29.700 0.015 0.000 1.504 591 E HN 0.471 nan 8.360 nan 0.000 0.438 592 I N -1.649 118.934 120.570 0.022 0.000 2.828 592 I HA 0.617 4.787 4.170 -0.000 0.000 0.302 592 I C -0.406 175.725 176.117 0.024 0.000 1.101 592 I CA -1.027 60.288 61.300 0.025 0.000 1.031 592 I CB 2.113 40.131 38.000 0.029 0.000 1.231 592 I HN 0.236 nan 8.210 nan 0.000 0.427 593 R N 1.438 121.954 120.500 0.025 0.000 2.797 593 R HA 0.548 4.888 4.340 -0.000 0.000 0.251 593 R C -1.178 175.136 176.300 0.024 0.000 1.107 593 R CA -0.842 55.272 56.100 0.024 0.000 1.084 593 R CB 1.186 31.500 30.300 0.024 0.000 1.205 593 R HN 0.598 nan 8.270 nan 0.000 0.515 594 D N 0.000 120.413 120.400 0.022 0.000 6.856 594 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 594 D CA 0.000 54.013 54.000 0.022 0.000 0.868 594 D CB 0.000 40.812 40.800 0.019 0.000 0.688 594 D HN 0.000 nan 8.370 nan 0.000 0.683