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 2iik_1_B DATA FIRST_RESID 21 DATA SEQUENCE TENLYFQSMA PQASAADVVV VHGRRTAICR AGRGGFKDTT PDELLSAVMT DATA SEQUENCE AVLKDVNLRP EQLGDICVGN VLQPGAGAIM ARIAQFLSDI PETVPLSTVN DATA SEQUENCE RQCSSGLQAV ASIAGGIRNG SYDIGMACGV ESMSLAXXXX XPGNITSRLM DATA SEQUENCE EKEKARDCLI PMGITSENVA ERFGISREKQ DTFALASQQK AARAQSKGCF DATA SEQUENCE QAEIVPVTTT VHDDKGTKRS ITVTQDEGIR PSTTMEGLAK LKPAFKKDGS DATA SEQUENCE TTAGNSSQVS DGAAAILLAR RSKAEELGLP ILGVLRSYAV VGVPPDIMGI DATA SEQUENCE GPAYAIPVAL QKAGLTVSDV DIFEINEAFA SQAAYCVEKL RLPPEKVNPL DATA SEQUENCE GGAVALGHPL GCTGARQVIT LLNELKRRGK RAYGVVSMCI GTGMGAAAVF DATA SEQUENCE EYPGN 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.327 174.700 -0.621 0.000 1.109 21 T CA 0.000 61.743 62.100 -0.595 0.000 1.349 21 T CB 0.000 68.614 68.868 -0.423 0.000 0.612 22 E N 3.230 123.250 120.200 -0.300 0.000 2.136 22 E HA 0.377 4.728 4.350 0.002 0.000 0.246 22 E C -0.813 175.725 176.600 -0.105 0.000 1.017 22 E CA -0.197 56.090 56.400 -0.188 0.000 0.883 22 E CB 0.596 30.214 29.700 -0.137 0.000 1.199 22 E HN 0.616 nan 8.360 nan 0.000 0.447 23 N N 0.791 119.455 118.700 -0.060 0.000 2.509 23 N HA 0.083 4.825 4.740 0.002 0.000 0.280 23 N C 0.366 175.835 175.510 -0.069 0.000 1.306 23 N CA -0.729 52.292 53.050 -0.047 0.000 0.782 23 N CB 0.659 39.148 38.487 0.004 0.000 1.493 23 N HN 0.141 nan 8.380 nan 0.000 0.498 24 L N -0.164 120.902 121.223 -0.263 0.000 2.127 24 L HA 0.019 4.360 4.340 0.002 0.000 0.211 24 L C 0.619 177.313 176.870 -0.294 0.000 1.089 24 L CA 1.794 56.395 54.840 -0.398 0.000 0.757 24 L CB -0.613 41.002 42.059 -0.740 0.000 0.899 24 L HN 0.693 nan 8.230 nan 0.000 0.434 25 Y N -2.398 117.954 120.300 0.086 0.000 2.457 25 Y HA 0.162 4.713 4.550 0.002 0.000 0.263 25 Y C 0.606 176.561 175.900 0.092 0.000 1.164 25 Y CA -1.388 56.755 58.100 0.071 0.000 1.274 25 Y CB -0.809 37.681 38.460 0.050 0.000 1.097 25 Y HN 0.044 nan 8.280 nan 0.000 0.523 26 F N 2.613 122.619 119.950 0.093 0.000 2.538 26 F HA 0.283 4.812 4.527 0.002 0.000 0.371 26 F C 0.077 175.905 175.800 0.046 0.000 1.087 26 F CA 0.010 58.047 58.000 0.061 0.000 1.250 26 F CB 0.392 39.407 39.000 0.023 0.000 1.110 26 F HN 0.010 nan 8.300 nan 0.000 0.570 27 Q N 3.980 123.242 119.800 -0.897 0.000 2.263 27 Q HA 0.182 4.523 4.340 0.002 0.000 0.262 27 Q C 0.607 176.066 176.000 -0.902 0.000 0.984 27 Q CA -0.151 55.250 55.803 -0.670 0.000 0.813 27 Q CB 2.002 30.579 28.738 -0.268 0.000 1.299 27 Q HN 0.899 nan 8.270 nan 0.000 0.428 28 S N 4.058 119.309 115.700 -0.749 0.000 2.372 28 S HA -0.217 4.254 4.470 0.002 0.000 0.227 28 S C 1.177 175.593 174.600 -0.306 0.000 1.044 28 S CA 1.806 59.702 58.200 -0.507 0.000 1.050 28 S CB -0.280 62.851 63.200 -0.115 0.000 0.901 28 S HN 0.759 nan 8.310 nan 0.000 0.447 29 M N 0.754 120.252 119.600 -0.170 0.000 2.972 29 M HA 0.675 5.157 4.480 0.002 0.000 0.323 29 M C 0.053 176.374 176.300 0.035 0.000 1.213 29 M CA -0.578 54.723 55.300 0.002 0.000 0.935 29 M CB 0.294 33.015 32.600 0.202 0.000 1.289 29 M HN 0.257 nan 8.290 nan 0.000 0.525 30 A N 2.056 124.828 122.820 -0.079 0.000 2.477 30 A HA 0.562 4.884 4.320 0.002 0.000 0.246 30 A C -2.265 175.333 177.584 0.024 0.000 1.078 30 A CA -0.922 51.086 52.037 -0.049 0.000 0.770 30 A CB -0.480 18.462 19.000 -0.098 0.000 1.011 30 A HN 0.356 nan 8.150 nan 0.000 0.494 31 P HA 0.325 nan 4.420 nan 0.000 0.268 31 P C -0.620 176.688 177.300 0.015 0.000 1.204 31 P CA 0.085 63.194 63.100 0.016 0.000 0.768 31 P CB 0.831 32.520 31.700 -0.020 0.000 0.842 32 Q N 0.317 120.134 119.800 0.029 0.000 2.372 32 Q HA 0.818 5.160 4.340 0.002 0.000 0.273 32 Q C -0.552 175.457 176.000 0.015 0.000 1.078 32 Q CA -0.943 54.875 55.803 0.024 0.000 0.806 32 Q CB 2.544 31.309 28.738 0.045 0.000 1.332 32 Q HN 0.562 nan 8.270 nan 0.000 0.435 33 A N 0.686 123.509 122.820 0.004 0.000 3.307 33 A HA 0.572 4.893 4.320 0.002 0.000 0.289 33 A C -0.095 177.489 177.584 0.001 0.000 1.138 33 A CA -0.317 51.720 52.037 0.000 0.000 0.860 33 A CB 0.571 19.563 19.000 -0.013 0.000 1.318 33 A HN 0.608 nan 8.150 nan 0.000 0.551 34 S N 0.592 116.297 115.700 0.008 0.000 2.592 34 S HA 0.500 4.971 4.470 0.002 0.000 0.271 34 S C 1.579 176.184 174.600 0.008 0.000 1.326 34 S CA 0.287 58.491 58.200 0.007 0.000 1.024 34 S CB 1.078 64.285 63.200 0.012 0.000 0.921 34 S HN 1.592 nan 8.310 nan 0.000 0.527 35 A N 3.484 126.307 122.820 0.006 0.000 2.131 35 A HA 0.123 4.445 4.320 0.002 0.000 0.220 35 A C 1.996 179.586 177.584 0.011 0.000 1.158 35 A CA 1.683 53.724 52.037 0.007 0.000 0.665 35 A CB -0.926 18.077 19.000 0.005 0.000 0.795 35 A HN 1.166 nan 8.150 nan 0.000 0.460 36 A N -0.479 122.347 122.820 0.010 0.000 2.238 36 A HA 0.206 4.527 4.320 0.002 0.000 0.210 36 A C 0.134 177.727 177.584 0.016 0.000 1.179 36 A CA -0.142 51.902 52.037 0.011 0.000 0.827 36 A CB -0.086 18.918 19.000 0.007 0.000 0.856 36 A HN 0.398 nan 8.150 nan 0.000 0.488 37 D N 0.248 120.660 120.400 0.020 0.000 2.423 37 D HA 0.217 4.859 4.640 0.002 0.000 0.238 37 D C -0.179 176.141 176.300 0.033 0.000 1.142 37 D CA 0.415 54.431 54.000 0.027 0.000 0.884 37 D CB 1.184 42.002 40.800 0.031 0.000 1.199 37 D HN -0.019 nan 8.370 nan 0.000 0.438 38 V N 2.509 122.446 119.914 0.038 0.000 2.385 38 V HA 0.184 4.305 4.120 0.002 0.000 0.269 38 V C 0.554 176.692 176.094 0.072 0.000 1.043 38 V CA -0.552 61.778 62.300 0.051 0.000 0.906 38 V CB 1.064 32.913 31.823 0.043 0.000 0.995 38 V HN 0.369 nan 8.190 nan 0.000 0.467 39 V N 4.034 123.995 119.914 0.078 0.000 2.769 39 V HA 0.703 4.825 4.120 0.002 0.000 0.312 39 V C -0.205 175.954 176.094 0.109 0.000 1.058 39 V CA -0.749 61.608 62.300 0.096 0.000 0.952 39 V CB 1.988 33.854 31.823 0.073 0.000 1.019 39 V HN 0.405 nan 8.190 nan 0.000 0.445 40 V N 4.550 124.542 119.914 0.130 0.000 2.385 40 V HA 0.202 4.323 4.120 0.002 0.000 0.269 40 V C 1.110 177.259 176.094 0.091 0.000 1.043 40 V CA 0.103 62.466 62.300 0.105 0.000 0.906 40 V CB 0.917 32.793 31.823 0.088 0.000 0.995 40 V HN 0.861 nan 8.190 nan 0.000 0.467 41 V N 3.927 123.893 119.914 0.087 0.000 2.346 41 V HA 0.034 4.155 4.120 0.002 0.000 0.244 41 V C 0.567 176.757 176.094 0.159 0.000 1.037 41 V CA 1.572 63.932 62.300 0.099 0.000 1.029 41 V CB -0.375 31.500 31.823 0.086 0.000 0.663 41 V HN 1.014 nan 8.190 nan 0.000 0.454 42 H N -2.121 116.953 119.070 0.006 0.000 2.987 42 H HA 0.572 5.129 4.556 0.002 0.000 0.316 42 H C -0.588 174.731 175.328 -0.015 0.000 1.380 42 H CA -0.231 55.813 56.048 -0.005 0.000 1.160 42 H CB 1.396 31.157 29.762 -0.002 0.000 1.865 42 H HN 0.243 nan 8.280 nan 0.000 0.521 43 G N 2.025 110.379 108.800 -0.743 0.000 2.720 43 G HA2 0.631 4.592 3.960 0.002 0.000 0.295 43 G HA3 0.631 4.592 3.960 0.002 0.000 0.295 43 G C -1.707 172.843 174.900 -0.584 0.000 1.437 43 G CA -0.900 43.887 45.100 -0.523 0.000 0.886 43 G HN 0.485 nan 8.290 nan 0.000 0.509 44 R N -0.181 120.132 120.500 -0.312 0.000 2.707 44 R HA 0.604 4.946 4.340 0.002 0.000 0.272 44 R C -0.499 175.747 176.300 -0.091 0.000 1.011 44 R CA -0.839 55.161 56.100 -0.168 0.000 0.893 44 R CB 2.614 32.851 30.300 -0.105 0.000 1.233 44 R HN 1.000 nan 8.270 nan 0.000 0.464 45 R N -1.442 119.030 120.500 -0.046 0.000 2.808 45 R HA 0.562 4.903 4.340 0.002 0.000 0.272 45 R C -0.344 175.964 176.300 0.012 0.000 0.995 45 R CA -0.802 55.285 56.100 -0.023 0.000 0.917 45 R CB 1.223 31.509 30.300 -0.024 0.000 1.217 45 R HN 0.639 nan 8.270 nan 0.000 0.471 46 T N -0.901 113.674 114.554 0.036 0.000 2.828 46 T HA 0.490 4.842 4.350 0.002 0.000 0.290 46 T C 0.807 175.572 174.700 0.108 0.000 1.019 46 T CA -0.383 61.786 62.100 0.114 0.000 1.031 46 T CB 0.920 69.891 68.868 0.171 0.000 1.001 46 T HN 0.756 nan 8.240 nan 0.000 0.531 47 A N 1.247 124.143 122.820 0.126 0.000 2.448 47 A HA 0.513 4.834 4.320 0.002 0.000 0.239 47 A C 0.296 177.920 177.584 0.066 0.000 1.080 47 A CA -0.633 51.416 52.037 0.021 0.000 0.779 47 A CB -0.457 18.508 19.000 -0.059 0.000 1.026 47 A HN 0.843 nan 8.150 nan 0.000 0.499 48 I N 0.743 121.295 120.570 -0.030 0.000 2.336 48 I HA 0.267 4.439 4.170 0.002 0.000 0.292 48 I C -0.312 175.764 176.117 -0.069 0.000 0.991 48 I CA -0.222 61.080 61.300 0.003 0.000 1.227 48 I CB 1.146 39.129 38.000 -0.029 0.000 1.366 48 I HN 0.518 nan 8.210 nan 0.000 0.466 49 C N 4.957 124.228 119.300 -0.048 0.000 2.470 49 C HA 0.485 4.947 4.460 0.002 0.000 0.341 49 C C 0.499 175.472 174.990 -0.028 0.000 1.190 49 C CA -0.978 57.968 59.018 -0.119 0.000 1.904 49 C CB 1.528 29.101 27.740 -0.279 0.000 2.354 49 C HN 0.695 nan 8.230 nan 0.000 0.509 50 R N 1.326 121.802 120.500 -0.040 0.000 2.489 50 R HA 0.410 4.751 4.340 0.002 0.000 0.287 50 R C 0.294 176.600 176.300 0.009 0.000 1.053 50 R CA 0.039 56.132 56.100 -0.011 0.000 1.036 50 R CB 0.345 30.634 30.300 -0.017 0.000 0.966 50 R HN 0.884 nan 8.270 nan 0.000 0.432 51 A N 2.100 124.932 122.820 0.021 0.000 2.498 51 A HA 0.382 4.703 4.320 0.002 0.000 0.239 51 A C 1.445 179.044 177.584 0.025 0.000 1.068 51 A CA 0.662 52.717 52.037 0.030 0.000 0.766 51 A CB -0.083 18.932 19.000 0.025 0.000 1.003 51 A HN 0.928 nan 8.150 nan 0.000 0.497 52 G N 1.625 110.445 108.800 0.032 0.000 2.550 52 G HA2 -0.328 3.634 3.960 0.002 0.000 0.233 52 G HA3 -0.328 3.634 3.960 0.002 0.000 0.233 52 G C 1.140 176.055 174.900 0.024 0.000 1.170 52 G CA 0.912 46.028 45.100 0.026 0.000 0.693 52 G HN 0.820 nan 8.290 nan 0.000 0.512 53 R N 0.986 121.495 120.500 0.016 0.000 2.446 53 R HA 0.359 4.700 4.340 0.002 0.000 0.254 53 R C 1.588 177.887 176.300 -0.001 0.000 0.918 53 R CA 0.451 56.556 56.100 0.009 0.000 1.069 53 R CB 0.769 31.070 30.300 0.003 0.000 1.194 53 R HN 0.490 nan 8.270 nan 0.000 0.534 54 G N -1.016 107.781 108.800 -0.005 0.000 2.543 54 G HA2 0.269 4.231 3.960 0.002 0.000 0.290 54 G HA3 0.269 4.231 3.960 0.002 0.000 0.290 54 G C 0.894 175.768 174.900 -0.043 0.000 1.310 54 G CA -0.082 44.992 45.100 -0.042 0.000 1.025 54 G HN 0.134 nan 8.290 nan 0.000 0.502 55 G N -1.244 107.473 108.800 -0.139 0.000 2.470 55 G HA2 -0.116 3.845 3.960 0.002 0.000 0.220 55 G HA3 -0.116 3.845 3.960 0.002 0.000 0.220 55 G C 1.021 175.928 174.900 0.013 0.000 1.121 55 G CA 0.242 45.253 45.100 -0.148 0.000 0.766 55 G HN 0.444 nan 8.290 nan 0.000 0.553 56 F N 0.732 120.682 119.950 -0.000 0.000 2.641 56 F HA 0.176 4.705 4.527 0.003 0.000 0.302 56 F C 2.335 178.141 175.800 0.010 0.000 1.098 56 F CA -0.222 57.779 58.000 0.002 0.000 1.318 56 F CB 0.456 39.453 39.000 -0.005 0.000 1.035 56 F HN 0.153 nan 8.300 nan 0.000 0.551 57 K N -0.121 120.382 120.400 0.171 0.000 2.211 57 K HA -0.164 4.158 4.320 0.002 0.000 0.204 57 K C 0.234 176.900 176.600 0.110 0.000 1.047 57 K CA 1.669 58.023 56.287 0.112 0.000 0.935 57 K CB -0.119 32.425 32.500 0.074 0.000 0.728 57 K HN 0.174 nan 8.250 nan 0.000 0.452 58 D N 0.997 121.478 120.400 0.136 0.000 2.440 58 D HA 0.068 4.709 4.640 0.002 0.000 0.216 58 D C -0.495 175.874 176.300 0.116 0.000 1.150 58 D CA 0.156 54.245 54.000 0.147 0.000 0.832 58 D CB 0.987 41.928 40.800 0.234 0.000 0.992 58 D HN 0.108 nan 8.370 nan 0.000 0.502 59 T N 1.215 115.822 114.554 0.090 0.000 2.749 59 T HA 0.274 4.625 4.350 0.002 0.000 0.287 59 T C 0.622 175.305 174.700 -0.027 0.000 0.970 59 T CA -0.596 61.515 62.100 0.018 0.000 0.980 59 T CB 1.616 70.455 68.868 -0.048 0.000 0.924 59 T HN 0.036 nan 8.240 nan 0.000 0.456 60 T N 1.877 116.415 114.554 -0.027 0.000 2.918 60 T HA 0.202 4.554 4.350 0.002 0.000 0.302 60 T C -1.408 173.248 174.700 -0.074 0.000 1.045 60 T CA -1.559 60.520 62.100 -0.034 0.000 1.114 60 T CB 0.724 69.581 68.868 -0.018 0.000 0.965 60 T HN 0.216 nan 8.240 nan 0.000 0.540 61 P HA -0.098 nan 4.420 nan 0.000 0.220 61 P C 0.939 178.189 177.300 -0.084 0.000 1.148 61 P CA 1.117 64.166 63.100 -0.085 0.000 0.803 61 P CB -0.023 31.643 31.700 -0.056 0.000 0.782 62 D N 0.535 120.899 120.400 -0.060 0.000 2.149 62 D HA -0.206 4.435 4.640 0.002 0.000 0.198 62 D C 1.674 177.934 176.300 -0.067 0.000 0.990 62 D CA 1.258 55.227 54.000 -0.052 0.000 0.839 62 D CB -0.994 39.790 40.800 -0.026 0.000 0.948 62 D HN 0.153 nan 8.370 nan 0.000 0.460 63 E N 0.278 120.429 120.200 -0.081 0.000 2.106 63 E HA -0.033 4.318 4.350 0.002 0.000 0.192 63 E C 2.506 179.016 176.600 -0.149 0.000 0.984 63 E CA 0.289 56.631 56.400 -0.096 0.000 0.806 63 E CB -0.180 29.464 29.700 -0.094 0.000 0.750 63 E HN 0.418 nan 8.360 nan 0.000 0.458 64 L N 0.402 121.497 121.223 -0.213 0.000 2.046 64 L HA -0.181 4.160 4.340 0.002 0.000 0.208 64 L C 2.595 179.370 176.870 -0.158 0.000 1.077 64 L CA 0.639 55.315 54.840 -0.274 0.000 0.747 64 L CB -0.408 41.448 42.059 -0.338 0.000 0.896 64 L HN 0.141 nan 8.230 nan 0.000 0.432 65 L N -0.822 120.330 121.223 -0.118 0.000 2.093 65 L HA -0.157 4.184 4.340 0.002 0.000 0.208 65 L C 2.714 179.540 176.870 -0.074 0.000 1.085 65 L CA 1.733 56.522 54.840 -0.086 0.000 0.755 65 L CB -0.514 41.500 42.059 -0.075 0.000 0.904 65 L HN 0.147 nan 8.230 nan 0.000 0.435 66 S N -0.625 115.033 115.700 -0.071 0.000 2.359 66 S HA -0.209 4.262 4.470 0.002 0.000 0.224 66 S C 2.216 176.788 174.600 -0.046 0.000 1.035 66 S CA 1.350 59.518 58.200 -0.053 0.000 1.018 66 S CB -0.523 62.653 63.200 -0.040 0.000 0.876 66 S HN 0.650 nan 8.310 nan 0.000 0.448 67 A N 1.021 123.808 122.820 -0.055 0.000 1.917 67 A HA -0.098 4.223 4.320 0.002 0.000 0.219 67 A C 2.416 179.982 177.584 -0.030 0.000 1.182 67 A CA 2.299 54.313 52.037 -0.039 0.000 0.633 67 A CB -1.167 17.804 19.000 -0.049 0.000 0.819 67 A HN 0.963 nan 8.150 nan 0.000 0.448 68 V N -3.486 116.402 119.914 -0.043 0.000 2.535 68 V HA -0.120 4.002 4.120 0.002 0.000 0.246 68 V C 2.303 178.375 176.094 -0.037 0.000 1.045 68 V CA 1.652 63.929 62.300 -0.039 0.000 1.058 68 V CB -0.904 30.890 31.823 -0.049 0.000 0.689 68 V HN 0.463 nan 8.190 nan 0.000 0.461 69 M N 0.880 120.454 119.600 -0.042 0.000 2.086 69 M HA -0.150 4.331 4.480 0.002 0.000 0.261 69 M C 2.405 178.692 176.300 -0.022 0.000 1.067 69 M CA 2.559 57.835 55.300 -0.040 0.000 1.116 69 M CB -0.858 31.710 32.600 -0.053 0.000 1.348 69 M HN 0.419 nan 8.290 nan 0.000 0.407 70 T N 0.839 115.382 114.554 -0.018 0.000 2.720 70 T HA -0.150 4.202 4.350 0.002 0.000 0.268 70 T C 1.843 176.549 174.700 0.010 0.000 1.037 70 T CA 1.678 63.775 62.100 -0.004 0.000 1.144 70 T CB -0.351 68.515 68.868 -0.003 0.000 0.864 70 T HN 0.512 nan 8.240 nan 0.000 0.444 71 A N 0.668 123.495 122.820 0.012 0.000 1.898 71 A HA -0.028 4.293 4.320 0.002 0.000 0.216 71 A C 2.593 180.217 177.584 0.066 0.000 1.181 71 A CA 1.281 53.338 52.037 0.034 0.000 0.620 71 A CB -0.985 18.031 19.000 0.027 0.000 0.819 71 A HN 0.349 nan 8.150 nan 0.000 0.442 72 V N 0.167 120.109 119.914 0.046 0.000 2.343 72 V HA -0.249 3.872 4.120 0.002 0.000 0.247 72 V C 2.591 178.754 176.094 0.115 0.000 1.051 72 V CA 1.952 64.310 62.300 0.097 0.000 1.036 72 V CB -0.680 31.149 31.823 0.010 0.000 0.654 72 V HN 0.568 nan 8.190 nan 0.000 0.451 73 L N -0.449 120.804 121.223 0.051 0.000 2.017 73 L HA -0.218 4.123 4.340 0.002 0.000 0.208 73 L C 2.816 179.705 176.870 0.033 0.000 1.073 73 L CA 1.813 56.673 54.840 0.034 0.000 0.745 73 L CB -0.756 41.310 42.059 0.011 0.000 0.894 73 L HN 0.187 nan 8.230 nan 0.000 0.432 74 K N -0.518 119.902 120.400 0.032 0.000 2.063 74 K HA -0.192 4.129 4.320 0.002 0.000 0.208 74 K C 1.703 178.314 176.600 0.018 0.000 1.048 74 K CA 1.624 57.925 56.287 0.023 0.000 0.928 74 K CB -0.591 31.923 32.500 0.023 0.000 0.713 74 K HN 0.425 nan 8.250 nan 0.000 0.442 75 D N -0.102 120.323 120.400 0.041 0.000 2.123 75 D HA -0.113 4.528 4.640 0.002 0.000 0.196 75 D C 1.700 177.945 176.300 -0.091 0.000 0.992 75 D CA 1.842 55.836 54.000 -0.010 0.000 0.833 75 D CB -0.131 40.707 40.800 0.063 0.000 0.954 75 D HN 0.399 nan 8.370 nan 0.000 0.455 76 V N -2.429 117.458 119.914 -0.045 0.000 3.647 76 V HA 0.177 4.299 4.120 0.002 0.000 0.279 76 V C 0.657 176.738 176.094 -0.022 0.000 1.314 76 V CA 0.130 62.397 62.300 -0.055 0.000 1.125 76 V CB -0.578 31.233 31.823 -0.020 0.000 0.907 76 V HN 0.242 nan 8.190 nan 0.000 0.434 77 N N 0.335 119.029 118.700 -0.010 0.000 2.740 77 N HA -0.204 4.538 4.740 0.002 0.000 0.248 77 N C -0.379 175.132 175.510 0.001 0.000 1.062 77 N CA 0.473 53.520 53.050 -0.004 0.000 0.704 77 N CB -0.691 37.790 38.487 -0.010 0.000 0.968 77 N HN 0.571 nan 8.380 nan 0.000 0.547 78 L N 1.828 123.055 121.223 0.006 0.000 2.305 78 L HA 0.311 4.653 4.340 0.002 0.000 0.281 78 L C 0.645 177.518 176.870 0.005 0.000 1.085 78 L CA -0.096 54.748 54.840 0.007 0.000 0.813 78 L CB 0.763 42.828 42.059 0.011 0.000 1.157 78 L HN 0.043 nan 8.230 nan 0.000 0.436 79 R N 6.259 126.761 120.500 0.004 0.000 2.502 79 R HA 0.027 4.369 4.340 0.002 0.000 0.292 79 R C -1.555 174.745 176.300 -0.000 0.000 0.998 79 R CA -0.929 55.173 56.100 0.003 0.000 1.056 79 R CB 0.116 30.419 30.300 0.005 0.000 0.939 79 R HN 0.548 nan 8.270 nan 0.000 0.411 80 P HA -0.238 nan 4.420 nan 0.000 0.216 80 P C 0.808 178.098 177.300 -0.016 0.000 1.150 80 P CA 1.201 64.295 63.100 -0.010 0.000 0.843 80 P CB 0.150 31.847 31.700 -0.006 0.000 0.787 81 E N 0.060 120.257 120.200 -0.006 0.000 2.472 81 E HA -0.179 4.172 4.350 0.002 0.000 0.200 81 E C 1.376 177.970 176.600 -0.008 0.000 1.046 81 E CA 0.865 57.261 56.400 -0.006 0.000 0.871 81 E CB -0.849 28.855 29.700 0.006 0.000 0.806 81 E HN 0.383 nan 8.360 nan 0.000 0.533 82 Q N 0.603 120.399 119.800 -0.008 0.000 2.369 82 Q HA 0.092 4.433 4.340 0.002 0.000 0.206 82 Q C 0.821 176.809 176.000 -0.020 0.000 0.963 82 Q CA 0.291 56.091 55.803 -0.004 0.000 0.894 82 Q CB 0.007 28.747 28.738 0.002 0.000 0.965 82 Q HN 0.378 nan 8.270 nan 0.000 0.475 83 L N 0.945 122.141 121.223 -0.044 0.000 2.477 83 L HA 0.031 4.373 4.340 0.002 0.000 0.272 83 L C 1.557 178.347 176.870 -0.134 0.000 1.157 83 L CA -0.183 54.603 54.840 -0.090 0.000 0.889 83 L CB 0.558 42.555 42.059 -0.103 0.000 1.158 83 L HN 0.115 nan 8.230 nan 0.000 0.473 84 G N 1.764 110.438 108.800 -0.210 0.000 2.511 84 G HA2 -0.067 3.895 3.960 0.002 0.000 0.217 84 G HA3 -0.067 3.895 3.960 0.002 0.000 0.217 84 G C 0.123 174.672 174.900 -0.585 0.000 1.133 84 G CA 0.354 45.271 45.100 -0.304 0.000 0.792 84 G HN 0.638 nan 8.290 nan 0.000 0.539 85 D N -1.634 118.367 120.400 -0.664 0.000 2.683 85 D HA 0.371 5.012 4.640 0.002 0.000 0.246 85 D C -1.450 174.652 176.300 -0.330 0.000 1.238 85 D CA -0.594 53.084 54.000 -0.535 0.000 0.759 85 D CB 1.395 41.701 40.800 -0.822 0.000 1.349 85 D HN -0.058 nan 8.370 nan 0.000 0.426 86 I N 1.183 121.628 120.570 -0.208 0.000 2.466 86 I HA 0.402 4.573 4.170 0.002 0.000 0.289 86 I C -0.628 175.431 176.117 -0.097 0.000 1.026 86 I CA -0.891 60.324 61.300 -0.142 0.000 1.078 86 I CB 2.078 39.998 38.000 -0.134 0.000 1.249 86 I HN 0.275 nan 8.210 nan 0.000 0.429 87 C N 7.128 126.388 119.300 -0.066 0.000 2.340 87 C HA 0.735 5.196 4.460 0.002 0.000 0.323 87 C C -0.371 174.600 174.990 -0.032 0.000 1.260 87 C CA -0.216 58.781 59.018 -0.034 0.000 1.464 87 C CB 0.811 28.547 27.740 -0.006 0.000 2.156 87 C HN 0.570 nan 8.230 nan 0.000 0.476 88 V N 5.886 125.783 119.914 -0.029 0.000 2.409 88 V HA 0.610 4.731 4.120 0.002 0.000 0.291 88 V C 0.929 177.016 176.094 -0.013 0.000 1.020 88 V CA -0.156 62.128 62.300 -0.027 0.000 0.848 88 V CB 1.473 33.273 31.823 -0.038 0.000 0.990 88 V HN 1.094 nan 8.190 nan 0.000 0.430 89 G N 3.612 112.408 108.800 -0.006 0.000 2.380 89 G HA2 0.448 4.410 3.960 0.002 0.000 0.262 89 G HA3 0.448 4.410 3.960 0.002 0.000 0.262 89 G C -0.414 174.486 174.900 -0.000 0.000 1.243 89 G CA -0.150 44.954 45.100 0.006 0.000 0.865 89 G HN 0.688 nan 8.290 nan 0.000 0.513 90 N N 1.338 120.040 118.700 0.003 0.000 2.555 90 N HA 0.127 4.869 4.740 0.002 0.000 0.265 90 N C -0.067 175.444 175.510 0.002 0.000 1.135 90 N CA -0.605 52.443 53.050 -0.004 0.000 0.925 90 N CB 2.123 40.604 38.487 -0.011 0.000 1.662 90 N HN 0.110 nan 8.380 nan 0.000 0.489 91 V N 2.625 122.536 119.914 -0.004 0.000 2.806 91 V HA 0.166 4.287 4.120 0.002 0.000 0.239 91 V C 1.814 177.907 176.094 -0.001 0.000 1.113 91 V CA 0.626 62.926 62.300 0.000 0.000 1.137 91 V CB 0.021 31.841 31.823 -0.005 0.000 0.865 91 V HN 0.611 nan 8.190 nan 0.000 0.482 92 L N -0.478 120.741 121.223 -0.008 0.000 2.590 92 L HA 0.205 4.547 4.340 0.002 0.000 0.227 92 L C 0.928 177.796 176.870 -0.003 0.000 1.099 92 L CA 0.122 54.959 54.840 -0.005 0.000 0.872 92 L CB 0.024 42.078 42.059 -0.009 0.000 1.088 92 L HN 0.296 nan 8.230 nan 0.000 0.479 93 Q N 1.106 120.904 119.800 -0.005 0.000 2.417 93 Q HA 0.235 4.576 4.340 0.002 0.000 0.241 93 Q C -2.116 173.884 176.000 0.000 0.000 1.008 93 Q CA -1.777 54.024 55.803 -0.003 0.000 0.901 93 Q CB 0.027 28.761 28.738 -0.007 0.000 1.259 93 Q HN -0.071 nan 8.270 nan 0.000 0.489 94 P HA 0.040 nan 4.420 nan 0.000 0.267 94 P C 0.340 177.643 177.300 0.004 0.000 1.205 94 P CA 0.610 63.712 63.100 0.004 0.000 0.765 94 P CB 0.271 31.974 31.700 0.004 0.000 0.828 95 G N 3.448 112.252 108.800 0.006 0.000 2.203 95 G HA2 -0.113 3.848 3.960 0.002 0.000 0.263 95 G HA3 -0.113 3.848 3.960 0.002 0.000 0.263 95 G C 0.726 175.630 174.900 0.005 0.000 1.012 95 G CA 0.545 45.649 45.100 0.007 0.000 0.749 95 G HN 0.991 nan 8.290 nan 0.000 0.512 96 A N -1.771 121.052 122.820 0.004 0.000 2.826 96 A HA 0.361 4.682 4.320 0.002 0.000 0.274 96 A C 2.436 180.019 177.584 -0.003 0.000 1.443 96 A CA 1.526 53.565 52.037 0.003 0.000 0.833 96 A CB -1.427 17.577 19.000 0.007 0.000 1.023 96 A HN 2.844 nan 8.150 nan 0.000 0.600 97 G N -3.107 105.690 108.800 -0.004 0.000 2.137 97 G HA2 0.103 4.065 3.960 0.002 0.000 0.237 97 G HA3 0.103 4.065 3.960 0.002 0.000 0.237 97 G C 1.364 176.258 174.900 -0.011 0.000 1.002 97 G CA 1.199 46.294 45.100 -0.009 0.000 0.702 97 G HN 2.300 nan 8.290 nan 0.000 0.515 98 A N 0.109 122.925 122.820 -0.007 0.000 1.908 98 A HA 0.091 4.413 4.320 0.002 0.000 0.218 98 A C 2.409 179.989 177.584 -0.007 0.000 1.181 98 A CA 1.968 53.999 52.037 -0.009 0.000 0.627 98 A CB -0.276 18.723 19.000 -0.002 0.000 0.818 98 A HN 0.604 nan 8.150 nan 0.000 0.445 99 I N -0.590 119.982 120.570 0.004 0.000 2.142 99 I HA -0.241 3.930 4.170 0.002 0.000 0.240 99 I C 2.636 178.761 176.117 0.013 0.000 1.078 99 I CA 1.629 62.938 61.300 0.016 0.000 1.343 99 I CB -1.153 36.859 38.000 0.019 0.000 1.046 99 I HN 0.418 nan 8.210 nan 0.000 0.405 100 M N 1.360 120.961 119.600 0.002 0.000 2.082 100 M HA -0.222 4.260 4.480 0.002 0.000 0.258 100 M C 2.352 178.639 176.300 -0.021 0.000 1.069 100 M CA 2.537 57.834 55.300 -0.006 0.000 1.102 100 M CB -0.607 31.986 32.600 -0.012 0.000 1.336 100 M HN 0.219 nan 8.290 nan 0.000 0.404 101 A N -0.113 122.687 122.820 -0.034 0.000 1.930 101 A HA -0.194 4.127 4.320 0.002 0.000 0.217 101 A C 2.147 179.674 177.584 -0.095 0.000 1.175 101 A CA 1.882 53.883 52.037 -0.060 0.000 0.627 101 A CB -0.657 18.308 19.000 -0.057 0.000 0.815 101 A HN 0.570 nan 8.150 nan 0.000 0.443 102 R N 0.147 120.594 120.500 -0.088 0.000 2.075 102 R HA 0.030 4.371 4.340 0.002 0.000 0.232 102 R C 1.759 177.974 176.300 -0.142 0.000 1.126 102 R CA 1.583 57.585 56.100 -0.162 0.000 0.963 102 R CB -0.696 29.565 30.300 -0.065 0.000 0.858 102 R HN 0.543 nan 8.270 nan 0.000 0.435 103 I N 0.321 120.904 120.570 0.022 0.000 2.208 103 I HA -0.278 3.893 4.170 0.002 0.000 0.245 103 I C 2.271 178.418 176.117 0.050 0.000 1.097 103 I CA 1.425 62.793 61.300 0.113 0.000 1.363 103 I CB -0.420 37.630 38.000 0.083 0.000 1.051 103 I HN 0.317 nan 8.210 nan 0.000 0.413 104 A N 0.315 123.122 122.820 -0.022 0.000 1.908 104 A HA -0.318 4.003 4.320 0.002 0.000 0.218 104 A C 2.315 179.857 177.584 -0.070 0.000 1.181 104 A CA 2.106 54.118 52.037 -0.041 0.000 0.627 104 A CB -0.834 18.130 19.000 -0.059 0.000 0.818 104 A HN 0.603 nan 8.150 nan 0.000 0.445 105 Q N -1.406 118.296 119.800 -0.164 0.000 2.061 105 Q HA -0.219 4.123 4.340 0.002 0.000 0.204 105 Q C 1.667 177.558 176.000 -0.182 0.000 0.984 105 Q CA 2.170 57.822 55.803 -0.252 0.000 0.846 105 Q CB -0.373 28.094 28.738 -0.452 0.000 0.902 105 Q HN 0.536 nan 8.270 nan 0.000 0.421 106 F N 0.743 120.682 119.950 -0.019 0.000 2.325 106 F HA -0.009 4.519 4.527 0.002 0.000 0.299 106 F C 1.959 177.750 175.800 -0.015 0.000 1.090 106 F CA 0.600 58.591 58.000 -0.015 0.000 1.392 106 F CB -0.253 38.739 39.000 -0.013 0.000 1.053 106 F HN 0.080 nan 8.300 nan 0.000 0.521 107 L N -1.288 120.016 121.223 0.136 0.000 2.275 107 L HA -0.142 4.200 4.340 0.002 0.000 0.215 107 L C 1.841 178.736 176.870 0.042 0.000 1.119 107 L CA 0.923 55.805 54.840 0.070 0.000 0.790 107 L CB -0.625 41.455 42.059 0.035 0.000 0.919 107 L HN -0.019 nan 8.230 nan 0.000 0.443 108 S N -1.160 114.557 115.700 0.028 0.000 2.605 108 S HA -0.010 4.461 4.470 0.002 0.000 0.217 108 S C 0.208 174.825 174.600 0.028 0.000 0.958 108 S CA -0.146 58.060 58.200 0.012 0.000 0.919 108 S CB -0.080 63.110 63.200 -0.018 0.000 0.780 108 S HN 0.379 nan 8.310 nan 0.000 0.507 109 D N 0.922 121.363 120.400 0.068 0.000 2.911 109 D HA -0.165 4.476 4.640 0.002 0.000 0.227 109 D C -0.265 176.078 176.300 0.072 0.000 1.164 109 D CA 0.604 54.654 54.000 0.084 0.000 0.782 109 D CB -1.511 39.320 40.800 0.052 0.000 1.094 109 D HN 0.429 nan 8.370 nan 0.000 0.425 110 I N 1.228 121.824 120.570 0.043 0.000 2.452 110 I HA 0.135 4.306 4.170 0.002 0.000 0.287 110 I C -1.779 174.368 176.117 0.050 0.000 1.079 110 I CA -1.526 59.775 61.300 0.002 0.000 1.387 110 I CB 0.579 38.534 38.000 -0.075 0.000 1.404 110 I HN -0.288 nan 8.210 nan 0.000 0.522 111 P HA 0.025 nan 4.420 nan 0.000 0.272 111 P C 0.573 177.978 177.300 0.175 0.000 1.230 111 P CA -0.408 62.783 63.100 0.152 0.000 0.788 111 P CB 0.426 32.177 31.700 0.085 0.000 0.949 112 E N 0.438 120.854 120.200 0.360 0.000 2.219 112 E HA -0.245 4.106 4.350 0.002 0.000 0.198 112 E C 1.004 177.686 176.600 0.137 0.000 0.998 112 E CA 2.084 58.702 56.400 0.364 0.000 0.818 112 E CB -1.214 28.674 29.700 0.314 0.000 0.741 112 E HN 0.541 nan 8.360 nan 0.000 0.477 113 T N -0.629 113.976 114.554 0.085 0.000 3.007 113 T HA 0.010 4.361 4.350 0.002 0.000 0.270 113 T C 1.057 175.761 174.700 0.006 0.000 1.107 113 T CA 0.501 62.626 62.100 0.042 0.000 1.118 113 T CB -0.304 68.584 68.868 0.033 0.000 0.889 113 T HN 0.007 nan 8.240 nan 0.000 0.506 114 V N 5.193 125.095 119.914 -0.020 0.000 2.432 114 V HA 0.329 4.450 4.120 0.002 0.000 0.271 114 V C -1.836 174.201 176.094 -0.094 0.000 1.046 114 V CA -2.067 60.191 62.300 -0.070 0.000 0.945 114 V CB 0.817 32.583 31.823 -0.096 0.000 0.992 114 V HN 0.366 nan 8.190 nan 0.000 0.471 115 P HA 0.491 nan 4.420 nan 0.000 0.278 115 P C -0.956 176.277 177.300 -0.111 0.000 1.258 115 P CA -0.551 62.501 63.100 -0.079 0.000 0.811 115 P CB 2.068 33.742 31.700 -0.044 0.000 1.063 116 L N 0.623 121.792 121.223 -0.090 0.000 2.434 116 L HA 0.631 4.973 4.340 0.002 0.000 0.260 116 L C -0.829 176.011 176.870 -0.051 0.000 0.983 116 L CA -0.188 54.596 54.840 -0.092 0.000 0.820 116 L CB 2.105 44.088 42.059 -0.127 0.000 1.361 116 L HN 0.682 nan 8.230 nan 0.000 0.410 117 S N 0.890 116.566 115.700 -0.040 0.000 2.607 117 S HA 0.859 5.331 4.470 0.002 0.000 0.273 117 S C -0.690 173.900 174.600 -0.017 0.000 1.148 117 S CA -0.045 58.145 58.200 -0.017 0.000 0.833 117 S CB 1.912 65.114 63.200 0.003 0.000 1.130 117 S HN 0.858 nan 8.310 nan 0.000 0.470 118 T N -1.299 113.251 114.554 -0.007 0.000 2.942 118 T HA 0.844 5.195 4.350 0.002 0.000 0.289 118 T C -0.182 174.523 174.700 0.008 0.000 1.044 118 T CA -0.411 61.686 62.100 -0.004 0.000 1.023 118 T CB 0.920 69.785 68.868 -0.006 0.000 1.123 118 T HN 1.949 nan 8.240 nan 0.000 0.512 119 V N -0.626 119.295 119.914 0.012 0.000 2.925 119 V HA 0.818 4.939 4.120 0.002 0.000 0.311 119 V C -1.366 174.744 176.094 0.027 0.000 1.104 119 V CA -0.983 61.331 62.300 0.023 0.000 0.954 119 V CB 1.975 33.816 31.823 0.030 0.000 1.022 119 V HN 1.012 nan 8.190 nan 0.000 0.427 120 N N 2.747 121.467 118.700 0.033 0.000 2.576 120 N HA 0.432 5.173 4.740 0.002 0.000 0.269 120 N C -0.594 174.945 175.510 0.047 0.000 1.058 120 N CA -0.394 52.677 53.050 0.035 0.000 0.860 120 N CB 1.902 40.405 38.487 0.027 0.000 1.249 120 N HN 0.916 nan 8.380 nan 0.000 0.525 121 R N 3.076 123.613 120.500 0.062 0.000 2.997 121 R HA 0.142 4.483 4.340 0.002 0.000 0.358 121 R C -0.039 176.306 176.300 0.076 0.000 1.191 121 R CA -0.180 55.964 56.100 0.073 0.000 1.113 121 R CB -0.167 30.192 30.300 0.098 0.000 1.433 121 R HN 0.629 nan 8.270 nan 0.000 0.584 122 Q N -1.282 118.554 119.800 0.061 0.000 1.548 122 Q HA -0.330 4.011 4.340 0.002 0.000 0.362 122 Q C 1.234 177.283 176.000 0.082 0.000 0.909 122 Q CA 2.017 57.857 55.803 0.062 0.000 0.779 122 Q CB -1.566 27.212 28.738 0.067 0.000 3.939 122 Q HN 0.575 nan 8.270 nan 0.000 0.634 123 C N 0.969 120.338 119.300 0.116 0.000 2.422 123 C HA -0.068 4.394 4.460 0.002 0.000 0.286 123 C C 2.532 177.625 174.990 0.171 0.000 1.412 123 C CA 1.104 60.231 59.018 0.182 0.000 1.786 123 C CB -1.518 26.373 27.740 0.252 0.000 1.835 123 C HN 0.697 nan 8.230 nan 0.000 0.533 124 S N 0.262 116.045 115.700 0.139 0.000 2.575 124 S HA 0.015 4.486 4.470 0.002 0.000 0.215 124 S C 1.430 176.108 174.600 0.130 0.000 0.966 124 S CA 0.670 58.959 58.200 0.149 0.000 0.911 124 S CB -0.404 62.898 63.200 0.171 0.000 0.780 124 S HN 0.527 nan 8.310 nan 0.000 0.514 125 S N 2.184 117.945 115.700 0.100 0.000 2.380 125 S HA -0.095 4.376 4.470 0.002 0.000 0.229 125 S C 2.069 176.703 174.600 0.058 0.000 1.043 125 S CA 1.641 59.884 58.200 0.072 0.000 1.038 125 S CB -1.145 62.085 63.200 0.049 0.000 0.872 125 S HN 0.787 nan 8.310 nan 0.000 0.456 126 G N 0.974 109.810 108.800 0.060 0.000 2.432 126 G HA2 -0.133 3.829 3.960 0.002 0.000 0.219 126 G HA3 -0.133 3.829 3.960 0.002 0.000 0.219 126 G C 1.343 176.267 174.900 0.040 0.000 1.135 126 G CA 0.729 45.854 45.100 0.041 0.000 0.767 126 G HN 0.424 nan 8.290 nan 0.000 0.550 127 L N 0.182 121.446 121.223 0.068 0.000 2.179 127 L HA 0.145 4.486 4.340 0.002 0.000 0.208 127 L C 2.685 179.518 176.870 -0.061 0.000 1.096 127 L CA 1.818 56.690 54.840 0.054 0.000 0.779 127 L CB -0.501 41.649 42.059 0.151 0.000 0.922 127 L HN 0.276 nan 8.230 nan 0.000 0.443 128 Q N 0.002 119.810 119.800 0.014 0.000 2.135 128 Q HA -0.150 4.192 4.340 0.002 0.000 0.204 128 Q C 2.145 178.115 176.000 -0.050 0.000 0.981 128 Q CA 2.010 57.808 55.803 -0.009 0.000 0.856 128 Q CB -0.392 28.405 28.738 0.098 0.000 0.902 128 Q HN 0.562 nan 8.270 nan 0.000 0.425 129 A N -0.662 122.147 122.820 -0.018 0.000 1.908 129 A HA -0.143 4.178 4.320 0.002 0.000 0.218 129 A C 2.251 179.817 177.584 -0.030 0.000 1.181 129 A CA 1.694 53.723 52.037 -0.015 0.000 0.627 129 A CB -0.805 18.191 19.000 -0.006 0.000 0.818 129 A HN 0.279 nan 8.150 nan 0.000 0.445 130 V N -0.259 119.626 119.914 -0.048 0.000 2.307 130 V HA -0.220 3.901 4.120 0.002 0.000 0.245 130 V C 3.037 179.069 176.094 -0.103 0.000 1.045 130 V CA 1.878 64.157 62.300 -0.036 0.000 1.024 130 V CB -1.224 30.613 31.823 0.023 0.000 0.651 130 V HN 0.608 nan 8.190 nan 0.000 0.449 131 A N -0.601 122.052 122.820 -0.279 0.000 1.972 131 A HA -0.218 4.103 4.320 0.002 0.000 0.219 131 A C 2.547 180.065 177.584 -0.110 0.000 1.169 131 A CA 2.165 53.995 52.037 -0.345 0.000 0.635 131 A CB -0.621 17.874 19.000 -0.841 0.000 0.810 131 A HN 0.505 nan 8.150 nan 0.000 0.446 132 S N -0.714 114.952 115.700 -0.056 0.000 2.395 132 S HA -0.053 4.419 4.470 0.002 0.000 0.225 132 S C 1.869 176.507 174.600 0.064 0.000 1.027 132 S CA 1.034 59.244 58.200 0.017 0.000 0.965 132 S CB -0.352 62.866 63.200 0.030 0.000 0.812 132 S HN 0.355 nan 8.310 nan 0.000 0.482 133 I N 2.310 122.924 120.570 0.073 0.000 2.315 133 I HA -0.044 4.128 4.170 0.002 0.000 0.248 133 I C 2.859 179.058 176.117 0.137 0.000 1.117 133 I CA 1.212 62.610 61.300 0.162 0.000 1.404 133 I CB -1.873 36.194 38.000 0.111 0.000 1.071 133 I HN 0.384 nan 8.210 nan 0.000 0.419 134 A N 0.995 123.848 122.820 0.055 0.000 1.908 134 A HA -0.129 4.192 4.320 0.002 0.000 0.218 134 A C 2.507 180.093 177.584 0.004 0.000 1.181 134 A CA 1.951 54.005 52.037 0.028 0.000 0.627 134 A CB -1.320 17.676 19.000 -0.006 0.000 0.818 134 A HN 0.422 nan 8.150 nan 0.000 0.445 135 G N -0.733 108.068 108.800 0.001 0.000 2.418 135 G HA2 0.044 4.005 3.960 0.002 0.000 0.217 135 G HA3 0.044 4.005 3.960 0.002 0.000 0.217 135 G C 1.522 176.378 174.900 -0.072 0.000 1.158 135 G CA 1.219 46.310 45.100 -0.016 0.000 0.771 135 G HN 0.722 nan 8.290 nan 0.000 0.545 136 G N 0.968 109.716 108.800 -0.088 0.000 2.422 136 G HA2 -0.151 3.810 3.960 0.002 0.000 0.218 136 G HA3 -0.151 3.810 3.960 0.002 0.000 0.218 136 G C 1.760 176.298 174.900 -0.604 0.000 1.146 136 G CA 0.789 45.677 45.100 -0.353 0.000 0.769 136 G HN 0.449 nan 8.290 nan 0.000 0.547 137 I N -0.142 120.221 120.570 -0.345 0.000 2.179 137 I HA -0.113 4.058 4.170 0.002 0.000 0.242 137 I C 2.934 178.958 176.117 -0.155 0.000 1.088 137 I CA 0.855 62.022 61.300 -0.222 0.000 1.357 137 I CB -0.107 37.878 38.000 -0.025 0.000 1.051 137 I HN -0.012 nan 8.210 nan 0.000 0.409 138 R N 1.099 121.537 120.500 -0.103 0.000 2.120 138 R HA -0.098 4.244 4.340 0.002 0.000 0.234 138 R C 1.743 177.994 176.300 -0.082 0.000 1.123 138 R CA 1.042 57.101 56.100 -0.067 0.000 0.975 138 R CB -0.614 29.664 30.300 -0.038 0.000 0.866 138 R HN 0.346 nan 8.270 nan 0.000 0.446 139 N N -0.480 118.146 118.700 -0.123 0.000 2.550 139 N HA 0.003 4.744 4.740 0.002 0.000 0.186 139 N C 0.719 176.157 175.510 -0.119 0.000 1.110 139 N CA 1.174 54.157 53.050 -0.111 0.000 0.912 139 N CB 0.343 38.759 38.487 -0.119 0.000 0.968 139 N HN 0.388 nan 8.380 nan 0.000 0.448 140 G N -0.365 108.349 108.800 -0.144 0.000 2.148 140 G HA2 -0.306 3.656 3.960 0.002 0.000 0.254 140 G HA3 -0.306 3.656 3.960 0.002 0.000 0.254 140 G C 1.096 175.907 174.900 -0.147 0.000 0.981 140 G CA 0.729 45.759 45.100 -0.117 0.000 0.670 140 G HN 0.362 nan 8.290 nan 0.000 0.528 141 S N -1.010 114.517 115.700 -0.288 0.000 2.395 141 S HA 0.345 4.816 4.470 0.002 0.000 0.225 141 S C 0.646 175.166 174.600 -0.133 0.000 1.027 141 S CA 1.605 59.651 58.200 -0.257 0.000 0.965 141 S CB -0.118 62.854 63.200 -0.380 0.000 0.812 141 S HN 1.273 nan 8.310 nan 0.000 0.482 142 Y N -2.153 118.150 120.300 0.006 0.000 2.750 142 Y HA 0.580 5.131 4.550 0.002 0.000 0.335 142 Y C -0.658 175.246 175.900 0.007 0.000 1.252 142 Y CA -1.323 56.781 58.100 0.006 0.000 1.064 142 Y CB 0.110 38.573 38.460 0.004 0.000 1.321 142 Y HN -0.285 nan 8.280 nan 0.000 0.451 143 D N 0.508 121.049 120.400 0.236 0.000 2.392 143 D HA 0.330 4.971 4.640 0.002 0.000 0.206 143 D C -0.190 176.210 176.300 0.166 0.000 1.046 143 D CA 0.972 55.056 54.000 0.141 0.000 0.865 143 D CB 1.075 41.927 40.800 0.085 0.000 0.969 143 D HN 0.478 nan 8.370 nan 0.000 0.509 144 I N -0.077 120.618 120.570 0.209 0.000 2.722 144 I HA 0.540 4.712 4.170 0.002 0.000 0.292 144 I C -0.230 175.903 176.117 0.026 0.000 1.267 144 I CA -0.826 60.542 61.300 0.113 0.000 1.036 144 I CB 2.542 40.571 38.000 0.049 0.000 1.281 144 I HN -0.147 nan 8.210 nan 0.000 0.423 145 G N 4.861 113.661 108.800 0.000 0.000 2.660 145 G HA2 0.644 4.606 3.960 0.002 0.000 0.290 145 G HA3 0.644 4.606 3.960 0.002 0.000 0.290 145 G C -1.890 172.974 174.900 -0.059 0.000 1.432 145 G CA -0.608 44.419 45.100 -0.122 0.000 0.807 145 G HN 0.439 nan 8.290 nan 0.000 0.485 146 M N 1.126 120.672 119.600 -0.091 0.000 2.243 146 M HA 0.658 5.139 4.480 0.002 0.000 0.324 146 M C -0.385 175.885 176.300 -0.050 0.000 1.031 146 M CA -0.780 54.485 55.300 -0.058 0.000 0.949 146 M CB 1.699 34.257 32.600 -0.069 0.000 1.615 146 M HN 0.726 nan 8.290 nan 0.000 0.430 147 A N 4.573 127.376 122.820 -0.029 0.000 2.288 147 A HA 0.724 5.045 4.320 0.002 0.000 0.320 147 A C -1.074 176.492 177.584 -0.030 0.000 1.217 147 A CA -0.486 51.538 52.037 -0.022 0.000 0.840 147 A CB 0.407 19.404 19.000 -0.004 0.000 1.179 147 A HN 0.950 nan 8.150 nan 0.000 0.504 148 C N 0.866 120.147 119.300 -0.031 0.000 2.971 148 C HA 0.989 5.450 4.460 0.002 0.000 0.310 148 C C 0.613 175.589 174.990 -0.023 0.000 1.285 148 C CA -0.408 58.589 59.018 -0.035 0.000 1.593 148 C CB 1.829 29.541 27.740 -0.046 0.000 2.076 148 C HN 1.185 nan 8.230 nan 0.000 0.472 149 G N -0.364 108.422 108.800 -0.022 0.000 2.682 149 G HA2 0.704 4.665 3.960 0.002 0.000 0.300 149 G HA3 0.704 4.665 3.960 0.002 0.000 0.300 149 G C -1.835 173.052 174.900 -0.022 0.000 1.391 149 G CA -0.339 44.753 45.100 -0.013 0.000 0.990 149 G HN 1.092 nan 8.290 nan 0.000 0.501 150 V N 0.398 120.298 119.914 -0.024 0.000 3.120 150 V HA 0.914 5.036 4.120 0.002 0.000 0.303 150 V C -1.898 174.177 176.094 -0.031 0.000 1.238 150 V CA -0.784 61.495 62.300 -0.034 0.000 1.008 150 V CB 2.452 34.245 31.823 -0.050 0.000 1.064 150 V HN 0.951 nan 8.190 nan 0.000 0.434 151 E N 2.154 122.334 120.200 -0.034 0.000 2.347 151 E HA 0.513 4.864 4.350 0.002 0.000 0.285 151 E C -1.574 175.011 176.600 -0.026 0.000 0.925 151 E CA -0.052 56.328 56.400 -0.033 0.000 0.779 151 E CB 2.214 31.886 29.700 -0.046 0.000 1.233 151 E HN 0.752 nan 8.360 nan 0.000 0.414 152 S N 5.127 120.813 115.700 -0.023 0.000 2.505 152 S HA 0.280 4.752 4.470 0.002 0.000 0.280 152 S C 0.639 175.238 174.600 -0.001 0.000 1.197 152 S CA -0.389 57.806 58.200 -0.007 0.000 1.138 152 S CB 0.057 63.249 63.200 -0.013 0.000 1.010 152 S HN 0.696 nan 8.310 nan 0.000 0.480 153 M N 2.251 121.852 119.600 0.002 0.000 2.562 153 M HA 0.005 4.486 4.480 0.002 0.000 0.257 153 M C 2.030 178.338 176.300 0.013 0.000 1.099 153 M CA 0.477 55.777 55.300 -0.001 0.000 1.099 153 M CB -0.213 32.380 32.600 -0.012 0.000 1.427 153 M HN 0.516 nan 8.290 nan 0.000 0.489 154 S N 0.855 116.570 115.700 0.025 0.000 2.402 154 S HA 0.009 4.480 4.470 0.002 0.000 0.229 154 S C 1.739 176.352 174.600 0.021 0.000 1.021 154 S CA 1.030 59.248 58.200 0.030 0.000 0.974 154 S CB -0.018 63.212 63.200 0.050 0.000 0.800 154 S HN 0.464 nan 8.310 nan 0.000 0.484 155 L N -0.189 121.043 121.223 0.016 0.000 2.575 155 L HA 0.369 4.711 4.340 0.002 0.000 0.228 155 L C 1.169 178.042 176.870 0.005 0.000 1.075 155 L CA -0.147 54.699 54.840 0.010 0.000 0.867 155 L CB -0.274 41.789 42.059 0.008 0.000 1.097 155 L HN 0.157 nan 8.230 nan 0.000 0.485 163 G N 0.396 109.201 108.800 0.009 0.000 2.422 163 G HA2 0.052 4.013 3.960 0.002 0.000 0.607 163 G HA3 0.052 4.013 3.960 0.002 0.000 0.607 163 G C -1.495 173.409 174.900 0.007 0.000 1.270 163 G CA -0.368 44.737 45.100 0.008 0.000 0.992 163 G HN 0.533 nan 8.290 nan 0.000 0.499 164 N N -0.055 118.649 118.700 0.006 0.000 2.426 164 N HA 0.648 5.389 4.740 0.002 0.000 0.257 164 N C -0.131 175.382 175.510 0.005 0.000 1.002 164 N CA -0.212 52.841 53.050 0.005 0.000 0.942 164 N CB 1.403 39.893 38.487 0.005 0.000 1.112 164 N HN 0.606 nan 8.380 nan 0.000 0.499 165 I N 0.060 120.632 120.570 0.004 0.000 2.689 165 I HA 0.312 4.484 4.170 0.002 0.000 0.299 165 I C 0.682 176.800 176.117 0.003 0.000 1.059 165 I CA -1.036 60.266 61.300 0.004 0.000 1.055 165 I CB 2.141 40.143 38.000 0.004 0.000 1.243 165 I HN 0.360 nan 8.210 nan 0.000 0.425 166 T N 2.000 116.555 114.554 0.002 0.000 2.855 166 T HA 0.129 4.480 4.350 0.002 0.000 0.314 166 T C 1.241 175.941 174.700 0.001 0.000 1.077 166 T CA 0.528 62.629 62.100 0.001 0.000 1.095 166 T CB 0.982 69.850 68.868 0.000 0.000 0.987 166 T HN 0.864 nan 8.240 nan 0.000 0.546 167 S N 2.391 118.091 115.700 0.000 0.000 2.515 167 S HA 0.034 4.506 4.470 0.002 0.000 0.231 167 S C 1.539 176.139 174.600 -0.001 0.000 0.987 167 S CA 0.786 58.986 58.200 -0.000 0.000 0.936 167 S CB -0.268 62.932 63.200 -0.000 0.000 0.766 167 S HN 0.829 nan 8.310 nan 0.000 0.528 168 R N 0.547 121.047 120.500 -0.001 0.000 2.696 168 R HA 0.545 4.887 4.340 0.002 0.000 0.355 168 R C 0.964 177.262 176.300 -0.003 0.000 1.138 168 R CA -0.431 55.668 56.100 -0.003 0.000 1.059 168 R CB -0.578 29.721 30.300 -0.003 0.000 1.380 168 R HN 0.258 nan 8.270 nan 0.000 0.578 169 L N 0.608 121.830 121.223 -0.003 0.000 2.010 169 L HA -0.246 4.096 4.340 0.002 0.000 0.219 169 L C 1.532 178.399 176.870 -0.005 0.000 1.077 169 L CA 1.759 56.597 54.840 -0.004 0.000 0.773 169 L CB -0.145 41.912 42.059 -0.003 0.000 0.892 169 L HN 0.446 nan 8.230 nan 0.000 0.436 170 M N -1.375 118.222 119.600 -0.005 0.000 2.630 170 M HA -0.095 4.386 4.480 0.002 0.000 0.254 170 M C 1.574 177.869 176.300 -0.008 0.000 1.092 170 M CA 1.070 56.366 55.300 -0.007 0.000 1.087 170 M CB -1.071 31.525 32.600 -0.006 0.000 1.453 170 M HN 0.315 nan 8.290 nan 0.000 0.509 171 E N 0.761 120.957 120.200 -0.007 0.000 2.435 171 E HA -0.014 4.337 4.350 0.002 0.000 0.195 171 E C 0.065 176.660 176.600 -0.008 0.000 1.029 171 E CA 0.470 56.865 56.400 -0.007 0.000 0.865 171 E CB 0.253 29.949 29.700 -0.006 0.000 0.833 171 E HN 0.200 nan 8.360 nan 0.000 0.510 172 K N 0.804 121.199 120.400 -0.009 0.000 2.616 172 K HA 0.089 4.410 4.320 0.002 0.000 0.241 172 K C 0.040 176.633 176.600 -0.012 0.000 0.961 172 K CA -0.132 56.149 56.287 -0.010 0.000 0.942 172 K CB 1.135 33.630 32.500 -0.008 0.000 1.153 172 K HN -0.128 nan 8.250 nan 0.000 0.452 173 E N 2.407 122.598 120.200 -0.014 0.000 2.130 173 E HA -0.237 4.114 4.350 0.002 0.000 0.196 173 E C 0.683 177.272 176.600 -0.018 0.000 0.998 173 E CA 1.407 57.797 56.400 -0.017 0.000 0.806 173 E CB 0.380 30.068 29.700 -0.020 0.000 0.738 173 E HN 0.333 nan 8.360 nan 0.000 0.459 174 K N -0.281 120.109 120.400 -0.017 0.000 2.228 174 K HA -0.014 4.308 4.320 0.002 0.000 0.202 174 K C 1.937 178.529 176.600 -0.014 0.000 1.051 174 K CA 0.757 57.034 56.287 -0.018 0.000 0.960 174 K CB 0.013 32.503 32.500 -0.018 0.000 0.743 174 K HN 0.127 nan 8.250 nan 0.000 0.458 175 A N 1.884 124.697 122.820 -0.011 0.000 1.855 175 A HA -0.166 4.156 4.320 0.002 0.000 0.215 175 A C 2.282 179.861 177.584 -0.008 0.000 1.191 175 A CA 1.405 53.437 52.037 -0.008 0.000 0.613 175 A CB -0.498 18.498 19.000 -0.006 0.000 0.829 175 A HN 0.249 nan 8.150 nan 0.000 0.442 176 R N -0.216 120.278 120.500 -0.010 0.000 2.119 176 R HA -0.221 4.120 4.340 0.002 0.000 0.246 176 R C 1.182 177.473 176.300 -0.014 0.000 1.146 176 R CA 2.127 58.220 56.100 -0.011 0.000 0.962 176 R CB -0.444 29.848 30.300 -0.013 0.000 0.863 176 R HN 0.423 nan 8.270 nan 0.000 0.442 177 D N -0.354 120.036 120.400 -0.018 0.000 2.309 177 D HA -0.104 4.537 4.640 0.002 0.000 0.212 177 D C 1.522 177.811 176.300 -0.019 0.000 0.968 177 D CA 0.800 54.787 54.000 -0.023 0.000 0.882 177 D CB -0.236 40.548 40.800 -0.027 0.000 0.918 177 D HN 0.343 nan 8.370 nan 0.000 0.503 178 C N 0.039 119.332 119.300 -0.012 0.000 2.472 178 C HA 0.071 4.533 4.460 0.002 0.000 0.278 178 C C 2.279 177.267 174.990 -0.004 0.000 1.447 178 C CA -0.002 59.012 59.018 -0.006 0.000 1.773 178 C CB -0.977 26.762 27.740 -0.001 0.000 1.793 178 C HN 0.352 nan 8.230 nan 0.000 0.544 179 L N 0.076 121.296 121.223 -0.006 0.000 2.607 179 L HA 0.253 4.594 4.340 0.002 0.000 0.228 179 L C 0.482 177.347 176.870 -0.009 0.000 1.123 179 L CA 0.157 54.996 54.840 -0.003 0.000 0.890 179 L CB -0.285 41.774 42.059 -0.001 0.000 1.103 179 L HN 0.254 nan 8.230 nan 0.000 0.468 180 I N 2.212 122.769 120.570 -0.021 0.000 2.598 180 I HA 0.039 4.210 4.170 0.002 0.000 0.284 180 I C -1.739 174.351 176.117 -0.045 0.000 1.140 180 I CA -1.625 59.653 61.300 -0.037 0.000 1.420 180 I CB 0.158 38.126 38.000 -0.054 0.000 1.387 180 I HN -0.159 nan 8.210 nan 0.000 0.553 181 P HA 0.030 nan 4.420 nan 0.000 0.264 181 P C 0.619 177.829 177.300 -0.151 0.000 1.183 181 P CA 0.132 63.195 63.100 -0.061 0.000 0.763 181 P CB 0.536 32.214 31.700 -0.037 0.000 0.807 182 M N 1.871 121.411 119.600 -0.101 0.000 2.202 182 M HA -0.128 4.353 4.480 0.002 0.000 0.262 182 M C 2.142 178.166 176.300 -0.459 0.000 1.063 182 M CA 2.151 57.385 55.300 -0.111 0.000 1.097 182 M CB -0.839 31.839 32.600 0.130 0.000 1.382 182 M HN 0.601 nan 8.290 nan 0.000 0.413 183 G N 0.426 108.788 108.800 -0.730 0.000 2.450 183 G HA2 -0.178 3.783 3.960 0.002 0.000 0.220 183 G HA3 -0.178 3.783 3.960 0.002 0.000 0.220 183 G C 1.368 175.585 174.900 -1.139 0.000 1.130 183 G CA 0.515 44.569 45.100 -1.744 0.000 0.760 183 G HN 0.332 nan 8.290 nan 0.000 0.557 184 I N 2.043 122.235 120.570 -0.631 0.000 2.500 184 I HA -0.098 4.073 4.170 0.002 0.000 0.252 184 I C 3.115 179.047 176.117 -0.310 0.000 1.142 184 I CA 1.823 62.926 61.300 -0.328 0.000 1.451 184 I CB -1.266 36.633 38.000 -0.168 0.000 1.093 184 I HN 0.349 nan 8.210 nan 0.000 0.430 185 T N -2.215 112.136 114.554 -0.338 0.000 2.867 185 T HA -0.145 4.206 4.350 0.002 0.000 0.268 185 T C 2.127 176.626 174.700 -0.335 0.000 1.057 185 T CA 1.567 63.507 62.100 -0.266 0.000 1.136 185 T CB -0.426 68.332 68.868 -0.184 0.000 0.874 185 T HN 0.205 nan 8.240 nan 0.000 0.466 186 S N 1.142 116.478 115.700 -0.607 0.000 2.353 186 S HA -0.189 4.283 4.470 0.002 0.000 0.222 186 S C 2.159 176.573 174.600 -0.310 0.000 1.035 186 S CA 1.408 59.241 58.200 -0.611 0.000 1.025 186 S CB -0.555 61.949 63.200 -1.159 0.000 0.902 186 S HN 0.560 nan 8.310 nan 0.000 0.440 187 E N 1.468 121.503 120.200 -0.275 0.000 2.085 187 E HA -0.111 4.240 4.350 0.002 0.000 0.194 187 E C 2.027 178.545 176.600 -0.136 0.000 0.994 187 E CA 0.988 57.300 56.400 -0.147 0.000 0.801 187 E CB -0.718 28.920 29.700 -0.103 0.000 0.743 187 E HN 0.534 nan 8.360 nan 0.000 0.453 188 N N 0.580 119.183 118.700 -0.161 0.000 2.084 188 N HA -0.119 4.622 4.740 0.002 0.000 0.190 188 N C 2.070 177.479 175.510 -0.168 0.000 1.030 188 N CA 0.908 53.865 53.050 -0.155 0.000 0.849 188 N CB -0.521 37.878 38.487 -0.147 0.000 1.012 188 N HN 0.006 nan 8.380 nan 0.000 0.423 189 V N 1.546 121.386 119.914 -0.124 0.000 2.343 189 V HA -0.177 3.945 4.120 0.002 0.000 0.247 189 V C 2.365 178.442 176.094 -0.029 0.000 1.051 189 V CA 1.731 64.010 62.300 -0.036 0.000 1.036 189 V CB -0.975 30.851 31.823 0.005 0.000 0.654 189 V HN 0.305 nan 8.190 nan 0.000 0.451 190 A N -0.556 122.231 122.820 -0.055 0.000 1.972 190 A HA -0.231 4.090 4.320 0.002 0.000 0.219 190 A C 2.184 179.739 177.584 -0.048 0.000 1.169 190 A CA 1.926 53.947 52.037 -0.026 0.000 0.635 190 A CB -0.332 18.652 19.000 -0.026 0.000 0.810 190 A HN 0.653 nan 8.150 nan 0.000 0.446 191 E N -1.363 118.775 120.200 -0.103 0.000 2.102 191 E HA -0.067 4.285 4.350 0.002 0.000 0.190 191 E C 2.277 178.756 176.600 -0.202 0.000 0.971 191 E CA 0.635 56.963 56.400 -0.121 0.000 0.821 191 E CB -0.062 29.569 29.700 -0.115 0.000 0.777 191 E HN 0.442 nan 8.360 nan 0.000 0.460 192 R N 0.373 120.658 120.500 -0.358 0.000 2.081 192 R HA -0.077 4.264 4.340 0.002 0.000 0.235 192 R C 1.146 177.022 176.300 -0.705 0.000 1.131 192 R CA 1.465 57.176 56.100 -0.648 0.000 0.960 192 R CB -0.109 29.555 30.300 -1.060 0.000 0.856 192 R HN 0.122 nan 8.270 nan 0.000 0.436 193 F N -1.012 118.847 119.950 -0.151 0.000 2.653 193 F HA 0.366 4.894 4.527 0.002 0.000 0.304 193 F C 0.967 176.751 175.800 -0.027 0.000 1.092 193 F CA 0.011 57.936 58.000 -0.126 0.000 1.279 193 F CB 0.941 39.721 39.000 -0.366 0.000 1.044 193 F HN 0.181 nan 8.300 nan 0.000 0.564 194 G N 2.198 111.037 108.800 0.064 0.000 2.351 194 G HA2 -0.286 3.676 3.960 0.002 0.000 0.297 194 G HA3 -0.286 3.676 3.960 0.002 0.000 0.297 194 G C -0.636 174.316 174.900 0.087 0.000 1.054 194 G CA -0.315 44.821 45.100 0.060 0.000 1.123 194 G HN 0.224 nan 8.290 nan 0.000 0.512 195 I N 1.772 122.388 120.570 0.077 0.000 2.354 195 I HA 0.424 4.595 4.170 0.002 0.000 0.286 195 I C 0.971 177.118 176.117 0.051 0.000 1.007 195 I CA -0.551 60.795 61.300 0.076 0.000 1.167 195 I CB 1.519 39.571 38.000 0.086 0.000 1.320 195 I HN 0.466 nan 8.210 nan 0.000 0.458 196 S N 5.127 120.858 115.700 0.052 0.000 2.584 196 S HA 0.226 4.697 4.470 0.002 0.000 0.270 196 S C 1.387 176.017 174.600 0.049 0.000 1.346 196 S CA -0.428 57.799 58.200 0.044 0.000 1.018 196 S CB 1.086 64.313 63.200 0.044 0.000 0.899 196 S HN 0.651 nan 8.310 nan 0.000 0.542 197 R N 1.288 121.815 120.500 0.045 0.000 2.083 197 R HA -0.127 4.214 4.340 0.002 0.000 0.237 197 R C 1.768 178.105 176.300 0.061 0.000 1.137 197 R CA 2.312 58.443 56.100 0.053 0.000 0.951 197 R CB -1.244 29.082 30.300 0.045 0.000 0.851 197 R HN 0.829 nan 8.270 nan 0.000 0.434 198 E N 0.284 120.517 120.200 0.055 0.000 2.077 198 E HA -0.153 4.199 4.350 0.002 0.000 0.193 198 E C 1.878 178.523 176.600 0.076 0.000 0.989 198 E CA 1.570 58.006 56.400 0.059 0.000 0.800 198 E CB -0.200 29.529 29.700 0.048 0.000 0.746 198 E HN 0.292 nan 8.360 nan 0.000 0.452 199 K N 0.560 121.006 120.400 0.076 0.000 2.009 199 K HA -0.197 4.124 4.320 0.002 0.000 0.210 199 K C 2.148 178.825 176.600 0.129 0.000 1.049 199 K CA 1.671 58.016 56.287 0.096 0.000 0.929 199 K CB -0.050 32.499 32.500 0.082 0.000 0.714 199 K HN 0.105 nan 8.250 nan 0.000 0.440 200 Q N 0.038 119.901 119.800 0.104 0.000 2.050 200 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 200 Q C 1.702 177.802 176.000 0.167 0.000 0.980 200 Q CA 1.745 57.618 55.803 0.116 0.000 0.840 200 Q CB -0.087 28.703 28.738 0.086 0.000 0.898 200 Q HN 0.350 nan 8.270 nan 0.000 0.424 201 D N -0.285 120.192 120.400 0.129 0.000 2.117 201 D HA -0.104 4.537 4.640 0.002 0.000 0.198 201 D C 1.889 178.265 176.300 0.126 0.000 0.982 201 D CA 1.388 55.459 54.000 0.120 0.000 0.828 201 D CB -0.370 40.480 40.800 0.084 0.000 0.967 201 D HN 0.174 nan 8.370 nan 0.000 0.464 202 T N 0.568 115.195 114.554 0.123 0.000 2.684 202 T HA -0.189 4.162 4.350 0.002 0.000 0.267 202 T C 1.752 176.530 174.700 0.129 0.000 1.036 202 T CA 0.864 63.027 62.100 0.104 0.000 1.148 202 T CB -0.601 68.323 68.868 0.093 0.000 0.863 202 T HN 0.148 nan 8.240 nan 0.000 0.436 203 F N 1.919 121.892 119.950 0.038 0.000 2.091 203 F HA -0.132 4.397 4.527 0.002 0.000 0.299 203 F C 2.460 178.283 175.800 0.038 0.000 1.103 203 F CA 1.340 59.363 58.000 0.038 0.000 1.228 203 F CB -0.416 38.612 39.000 0.047 0.000 0.984 203 F HN 0.152 nan 8.300 nan 0.000 0.477 204 A N -0.173 122.827 122.820 0.299 0.000 1.930 204 A HA -0.119 4.202 4.320 0.002 0.000 0.217 204 A C 2.023 179.645 177.584 0.064 0.000 1.175 204 A CA 1.449 53.603 52.037 0.196 0.000 0.627 204 A CB -1.080 18.034 19.000 0.189 0.000 0.815 204 A HN 0.482 nan 8.150 nan 0.000 0.443 205 L N -0.205 121.048 121.223 0.049 0.000 2.046 205 L HA -0.066 4.275 4.340 0.002 0.000 0.208 205 L C 2.698 179.553 176.870 -0.025 0.000 1.077 205 L CA 2.105 56.955 54.840 0.016 0.000 0.747 205 L CB -0.647 41.425 42.059 0.022 0.000 0.896 205 L HN 0.337 nan 8.230 nan 0.000 0.432 206 A N -1.714 121.065 122.820 -0.069 0.000 1.902 206 A HA -0.235 4.087 4.320 0.002 0.000 0.217 206 A C 2.524 180.025 177.584 -0.140 0.000 1.181 206 A CA 1.954 53.919 52.037 -0.119 0.000 0.623 206 A CB -1.169 17.721 19.000 -0.183 0.000 0.818 206 A HN 0.512 nan 8.150 nan 0.000 0.443 207 S N -1.163 114.423 115.700 -0.190 0.000 2.368 207 S HA -0.199 4.272 4.470 0.002 0.000 0.225 207 S C 2.219 176.797 174.600 -0.037 0.000 1.030 207 S CA 1.597 59.717 58.200 -0.134 0.000 0.999 207 S CB -0.366 62.770 63.200 -0.106 0.000 0.844 207 S HN 0.578 nan 8.310 nan 0.000 0.459 208 Q N 0.699 120.489 119.800 -0.016 0.000 2.084 208 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 208 Q C 2.364 178.369 176.000 0.007 0.000 0.978 208 Q CA 1.450 57.257 55.803 0.007 0.000 0.844 208 Q CB -0.532 28.214 28.738 0.013 0.000 0.898 208 Q HN 0.699 nan 8.270 nan 0.000 0.426 209 Q N 0.409 120.204 119.800 -0.007 0.000 2.046 209 Q HA -0.116 4.226 4.340 0.002 0.000 0.200 209 Q C 2.111 178.108 176.000 -0.004 0.000 0.975 209 Q CA 1.064 56.863 55.803 -0.006 0.000 0.836 209 Q CB -0.006 28.723 28.738 -0.015 0.000 0.896 209 Q HN 0.267 nan 8.270 nan 0.000 0.428 210 K N 0.294 120.685 120.400 -0.015 0.000 2.063 210 K HA -0.140 4.181 4.320 0.002 0.000 0.208 210 K C 2.087 178.707 176.600 0.032 0.000 1.048 210 K CA 1.184 57.467 56.287 -0.008 0.000 0.928 210 K CB -0.175 32.309 32.500 -0.026 0.000 0.713 210 K HN 0.140 nan 8.250 nan 0.000 0.442 211 A N 1.430 124.288 122.820 0.064 0.000 1.933 211 A HA -0.101 4.221 4.320 0.002 0.000 0.218 211 A C 2.353 180.025 177.584 0.148 0.000 1.175 211 A CA 1.777 53.905 52.037 0.152 0.000 0.628 211 A CB -0.600 18.468 19.000 0.114 0.000 0.814 211 A HN 0.338 nan 8.150 nan 0.000 0.444 212 A N -0.130 122.734 122.820 0.074 0.000 1.902 212 A HA -0.147 4.175 4.320 0.002 0.000 0.217 212 A C 2.252 179.856 177.584 0.034 0.000 1.181 212 A CA 1.520 53.590 52.037 0.055 0.000 0.623 212 A CB -0.440 18.577 19.000 0.028 0.000 0.818 212 A HN 0.547 nan 8.150 nan 0.000 0.443 213 R N -0.519 119.987 120.500 0.011 0.000 2.073 213 R HA -0.061 4.281 4.340 0.002 0.000 0.234 213 R C 2.512 178.781 176.300 -0.051 0.000 1.134 213 R CA 1.241 57.330 56.100 -0.018 0.000 0.952 213 R CB -0.503 29.781 30.300 -0.026 0.000 0.850 213 R HN 0.499 nan 8.270 nan 0.000 0.433 214 A N 0.964 123.741 122.820 -0.071 0.000 1.908 214 A HA -0.265 4.056 4.320 0.002 0.000 0.218 214 A C 2.119 179.541 177.584 -0.270 0.000 1.181 214 A CA 1.516 53.415 52.037 -0.230 0.000 0.627 214 A CB -0.533 18.271 19.000 -0.327 0.000 0.818 214 A HN 0.404 nan 8.150 nan 0.000 0.445 215 Q N -0.374 119.415 119.800 -0.019 0.000 2.046 215 Q HA -0.140 4.201 4.340 0.002 0.000 0.200 215 Q C 2.235 178.243 176.000 0.013 0.000 0.975 215 Q CA 1.807 57.671 55.803 0.101 0.000 0.836 215 Q CB -0.162 28.708 28.738 0.220 0.000 0.896 215 Q HN 0.586 nan 8.270 nan 0.000 0.428 216 S N 0.554 116.252 115.700 -0.002 0.000 2.400 216 S HA -0.116 4.355 4.470 0.002 0.000 0.232 216 S C 1.596 176.173 174.600 -0.038 0.000 1.025 216 S CA 1.265 59.456 58.200 -0.014 0.000 0.993 216 S CB -0.060 63.132 63.200 -0.013 0.000 0.808 216 S HN 0.334 nan 8.310 nan 0.000 0.478 217 K N 0.025 120.383 120.400 -0.071 0.000 2.366 217 K HA 0.108 4.430 4.320 0.002 0.000 0.198 217 K C 1.282 177.826 176.600 -0.093 0.000 1.044 217 K CA 0.576 56.813 56.287 -0.084 0.000 0.973 217 K CB 0.009 32.444 32.500 -0.107 0.000 0.767 217 K HN 0.448 nan 8.250 nan 0.000 0.475 218 G N 0.721 109.458 108.800 -0.105 0.000 2.131 218 G HA2 -0.253 3.708 3.960 0.002 0.000 0.223 218 G HA3 -0.253 3.708 3.960 0.002 0.000 0.223 218 G C 0.922 175.727 174.900 -0.158 0.000 0.990 218 G CA 0.066 45.113 45.100 -0.088 0.000 0.671 218 G HN 0.309 nan 8.290 nan 0.000 0.521 219 C N -0.470 118.637 119.300 -0.321 0.000 2.410 219 C HA 0.047 4.509 4.460 0.002 0.000 0.281 219 C C 2.168 176.909 174.990 -0.416 0.000 1.318 219 C CA 1.479 60.222 59.018 -0.457 0.000 1.776 219 C CB -1.283 26.032 27.740 -0.707 0.000 1.942 219 C HN 0.568 nan 8.230 nan 0.000 0.508 220 F N -0.130 119.806 119.950 -0.023 0.000 2.727 220 F HA 0.076 4.604 4.527 0.002 0.000 0.302 220 F C 2.385 178.177 175.800 -0.014 0.000 1.097 220 F CA -0.016 57.972 58.000 -0.020 0.000 1.330 220 F CB -0.483 38.507 39.000 -0.017 0.000 1.084 220 F HN 0.218 nan 8.300 nan 0.000 0.578 221 Q N 0.769 120.626 119.800 0.096 0.000 2.079 221 Q HA -0.143 4.198 4.340 0.002 0.000 0.200 221 Q C 2.542 178.577 176.000 0.058 0.000 0.974 221 Q CA 1.447 57.290 55.803 0.067 0.000 0.840 221 Q CB -0.140 28.613 28.738 0.026 0.000 0.898 221 Q HN 0.467 nan 8.270 nan 0.000 0.430 222 A N 1.677 124.523 122.820 0.043 0.000 1.877 222 A HA -0.249 4.072 4.320 0.002 0.000 0.216 222 A C 1.909 179.533 177.584 0.066 0.000 1.186 222 A CA 1.809 53.875 52.037 0.048 0.000 0.620 222 A CB -0.629 18.390 19.000 0.032 0.000 0.822 222 A HN 0.582 nan 8.150 nan 0.000 0.443 223 E N -0.366 119.876 120.200 0.069 0.000 2.158 223 E HA 0.007 4.358 4.350 0.002 0.000 0.191 223 E C 0.420 177.044 176.600 0.040 0.000 0.982 223 E CA 0.204 56.632 56.400 0.046 0.000 0.823 223 E CB -0.352 29.381 29.700 0.056 0.000 0.766 223 E HN 0.567 nan 8.360 nan 0.000 0.468 224 I N 2.463 123.073 120.570 0.067 0.000 2.496 224 I HA 0.032 4.203 4.170 0.002 0.000 0.285 224 I C -0.278 175.869 176.117 0.051 0.000 1.080 224 I CA -0.393 60.939 61.300 0.054 0.000 1.404 224 I CB 1.596 39.633 38.000 0.062 0.000 1.403 224 I HN -0.012 nan 8.210 nan 0.000 0.539 225 V N 9.410 129.353 119.914 0.047 0.000 2.398 225 V HA 0.445 4.566 4.120 0.002 0.000 0.286 225 V C -2.183 173.950 176.094 0.064 0.000 1.026 225 V CA -2.104 60.226 62.300 0.049 0.000 0.868 225 V CB 1.759 33.604 31.823 0.037 0.000 0.982 225 V HN 0.526 nan 8.190 nan 0.000 0.443 226 P HA 0.166 nan 4.420 nan 0.000 0.266 226 P C -1.076 176.275 177.300 0.086 0.000 1.195 226 P CA 0.201 63.342 63.100 0.068 0.000 0.768 226 P CB 0.626 32.354 31.700 0.047 0.000 0.838 227 V N 3.497 123.492 119.914 0.136 0.000 2.495 227 V HA 0.334 4.456 4.120 0.002 0.000 0.298 227 V C 0.136 176.315 176.094 0.142 0.000 1.031 227 V CA -0.287 62.103 62.300 0.150 0.000 0.871 227 V CB 2.041 34.023 31.823 0.264 0.000 0.988 227 V HN 0.462 nan 8.190 nan 0.000 0.432 228 T N 3.624 118.229 114.554 0.086 0.000 2.771 228 T HA 0.616 4.967 4.350 0.002 0.000 0.281 228 T C -0.089 174.650 174.700 0.064 0.000 0.982 228 T CA -0.141 62.000 62.100 0.068 0.000 0.978 228 T CB 1.431 70.322 68.868 0.038 0.000 0.930 228 T HN 0.840 nan 8.240 nan 0.000 0.447 229 T N 1.491 116.090 114.554 0.076 0.000 2.681 229 T HA 0.728 5.079 4.350 0.002 0.000 0.296 229 T C -0.926 173.793 174.700 0.032 0.000 1.157 229 T CA -0.600 61.538 62.100 0.063 0.000 1.025 229 T CB 1.515 70.457 68.868 0.124 0.000 1.441 229 T HN 0.670 nan 8.240 nan 0.000 0.504 230 T N -0.149 114.409 114.554 0.006 0.000 2.918 230 T HA 0.761 5.112 4.350 0.002 0.000 0.286 230 T C -0.205 174.468 174.700 -0.045 0.000 1.026 230 T CA -0.683 61.387 62.100 -0.050 0.000 1.031 230 T CB 1.195 69.991 68.868 -0.120 0.000 1.046 230 T HN 0.930 nan 8.240 nan 0.000 0.479 231 V N -0.622 119.247 119.914 -0.075 0.000 2.680 231 V HA 0.628 4.750 4.120 0.002 0.000 0.309 231 V C -1.048 174.978 176.094 -0.115 0.000 1.052 231 V CA -1.213 61.067 62.300 -0.033 0.000 0.908 231 V CB 0.968 32.801 31.823 0.015 0.000 1.001 231 V HN 1.003 nan 8.190 nan 0.000 0.431 232 H N 2.353 121.435 119.070 0.021 0.000 2.668 232 H HA 0.506 5.064 4.556 0.002 0.000 0.303 232 H C -0.449 174.886 175.328 0.012 0.000 1.074 232 H CA 0.023 56.080 56.048 0.015 0.000 1.406 232 H CB 0.614 30.384 29.762 0.014 0.000 1.442 232 H HN 0.749 nan 8.280 nan 0.000 0.482 233 D N 2.421 122.879 120.400 0.096 0.000 2.283 233 D HA -0.001 4.640 4.640 0.002 0.000 0.248 233 D C 0.586 176.928 176.300 0.070 0.000 1.072 233 D CA -0.325 53.713 54.000 0.064 0.000 0.929 233 D CB 1.067 41.887 40.800 0.034 0.000 1.182 233 D HN 0.579 nan 8.370 nan 0.000 0.433 234 D N 0.604 121.032 120.400 0.047 0.000 2.378 234 D HA -0.088 4.553 4.640 0.002 0.000 0.222 234 D C 1.075 177.392 176.300 0.029 0.000 0.980 234 D CA 0.643 54.664 54.000 0.035 0.000 0.907 234 D CB 0.203 41.017 40.800 0.023 0.000 0.899 234 D HN 0.346 nan 8.370 nan 0.000 0.527 235 K N -0.161 120.257 120.400 0.029 0.000 2.486 235 K HA 0.135 4.457 4.320 0.002 0.000 0.194 235 K C 1.144 177.762 176.600 0.030 0.000 1.033 235 K CA 0.463 56.765 56.287 0.024 0.000 1.004 235 K CB 0.379 32.890 32.500 0.019 0.000 0.798 235 K HN 0.085 nan 8.250 nan 0.000 0.495 236 G N 1.458 110.285 108.800 0.045 0.000 2.165 236 G HA2 -0.212 3.749 3.960 0.002 0.000 0.226 236 G HA3 -0.212 3.749 3.960 0.002 0.000 0.226 236 G C -0.142 174.795 174.900 0.061 0.000 1.035 236 G CA 0.192 45.326 45.100 0.055 0.000 0.744 236 G HN 0.263 nan 8.290 nan 0.000 0.501 237 T N -0.361 114.228 114.554 0.058 0.000 2.863 237 T HA 0.610 4.962 4.350 0.002 0.000 0.285 237 T C -0.464 174.245 174.700 0.015 0.000 1.009 237 T CA -0.118 62.002 62.100 0.032 0.000 0.989 237 T CB 1.632 70.511 68.868 0.018 0.000 1.004 237 T HN 0.413 nan 8.240 nan 0.000 0.455 238 K N 3.069 123.452 120.400 -0.029 0.000 2.182 238 K HA 0.683 5.005 4.320 0.002 0.000 0.262 238 K C -0.563 175.983 176.600 -0.090 0.000 0.957 238 K CA -0.892 55.318 56.287 -0.128 0.000 0.842 238 K CB 1.179 33.583 32.500 -0.160 0.000 1.099 238 K HN 0.826 nan 8.250 nan 0.000 0.438 239 R N 0.969 121.410 120.500 -0.098 0.000 2.604 239 R HA 0.463 4.805 4.340 0.002 0.000 0.281 239 R C -0.817 175.453 176.300 -0.050 0.000 1.020 239 R CA -0.564 55.503 56.100 -0.056 0.000 0.899 239 R CB 1.910 32.191 30.300 -0.032 0.000 1.205 239 R HN 0.515 nan 8.270 nan 0.000 0.450 240 S N 3.764 119.444 115.700 -0.033 0.000 2.531 240 S HA 0.389 4.860 4.470 0.002 0.000 0.279 240 S C 0.255 174.851 174.600 -0.008 0.000 1.305 240 S CA -0.476 57.713 58.200 -0.018 0.000 1.058 240 S CB 0.008 63.201 63.200 -0.012 0.000 0.899 240 S HN 0.488 nan 8.310 nan 0.000 0.493 241 I N 0.680 121.252 120.570 0.004 0.000 2.994 241 I HA 0.681 4.852 4.170 0.002 0.000 0.306 241 I C -0.839 175.292 176.117 0.023 0.000 1.195 241 I CA -0.718 60.586 61.300 0.006 0.000 1.001 241 I CB 2.574 40.572 38.000 -0.003 0.000 1.244 241 I HN 0.283 nan 8.210 nan 0.000 0.437 242 T N 3.191 117.753 114.554 0.014 0.000 2.809 242 T HA 0.516 4.867 4.350 0.002 0.000 0.284 242 T C -0.605 174.097 174.700 0.003 0.000 0.992 242 T CA -0.418 61.699 62.100 0.028 0.000 0.957 242 T CB 1.672 70.554 68.868 0.023 0.000 0.942 242 T HN 0.418 nan 8.240 nan 0.000 0.439 243 V N 4.190 124.110 119.914 0.010 0.000 2.370 243 V HA 0.399 4.521 4.120 0.002 0.000 0.279 243 V C 1.329 177.409 176.094 -0.024 0.000 1.029 243 V CA -0.366 61.887 62.300 -0.078 0.000 0.870 243 V CB 1.130 32.773 31.823 -0.299 0.000 0.984 243 V HN 1.133 nan 8.190 nan 0.000 0.451 244 T N 0.869 115.402 114.554 -0.035 0.000 3.043 244 T HA 0.344 4.695 4.350 0.002 0.000 0.272 244 T C 0.296 174.989 174.700 -0.011 0.000 0.990 244 T CA -0.063 62.035 62.100 -0.004 0.000 0.897 244 T CB 0.294 69.166 68.868 0.007 0.000 1.111 244 T HN 0.535 nan 8.240 nan 0.000 0.529 245 Q N 0.882 120.653 119.800 -0.049 0.000 2.379 245 Q HA 0.323 4.665 4.340 0.002 0.000 0.278 245 Q C -1.614 174.331 176.000 -0.092 0.000 1.068 245 Q CA -0.941 54.836 55.803 -0.043 0.000 0.816 245 Q CB 2.047 30.773 28.738 -0.020 0.000 1.387 245 Q HN 0.247 nan 8.270 nan 0.000 0.413 246 D N 2.481 122.821 120.400 -0.099 0.000 2.412 246 D HA -0.044 4.598 4.640 0.002 0.000 0.257 246 D C 0.365 176.604 176.300 -0.101 0.000 1.217 246 D CA 0.681 54.601 54.000 -0.133 0.000 0.897 246 D CB 0.919 41.594 40.800 -0.208 0.000 1.132 246 D HN 0.537 nan 8.370 nan 0.000 0.493 247 E N 1.426 121.561 120.200 -0.109 0.000 2.208 247 E HA -0.075 4.277 4.350 0.002 0.000 0.193 247 E C 1.971 178.537 176.600 -0.057 0.000 0.988 247 E CA 0.389 56.738 56.400 -0.086 0.000 0.828 247 E CB 0.183 29.822 29.700 -0.102 0.000 0.763 247 E HN 0.549 nan 8.360 nan 0.000 0.478 248 G N 1.030 109.796 108.800 -0.055 0.000 2.572 248 G HA2 -0.072 3.890 3.960 0.002 0.000 0.216 248 G HA3 -0.072 3.890 3.960 0.002 0.000 0.216 248 G C 0.740 175.626 174.900 -0.023 0.000 1.133 248 G CA -0.213 44.867 45.100 -0.034 0.000 0.791 248 G HN 0.073 nan 8.290 nan 0.000 0.538 249 I N 1.943 122.496 120.570 -0.027 0.000 2.483 249 I HA 0.128 4.300 4.170 0.002 0.000 0.291 249 I C 0.126 176.244 176.117 0.001 0.000 1.112 249 I CA 0.123 61.420 61.300 -0.005 0.000 1.350 249 I CB 0.503 38.511 38.000 0.012 0.000 1.419 249 I HN -0.103 nan 8.210 nan 0.000 0.523 250 R N 8.093 128.597 120.500 0.006 0.000 2.335 250 R HA 0.263 4.604 4.340 0.002 0.000 0.302 250 R C -1.980 174.325 176.300 0.009 0.000 1.147 250 R CA -1.565 54.538 56.100 0.005 0.000 1.111 250 R CB 1.133 31.436 30.300 0.005 0.000 1.122 250 R HN 0.319 nan 8.270 nan 0.000 0.557 251 P HA -0.103 nan 4.420 nan 0.000 0.228 251 P C 1.103 178.408 177.300 0.008 0.000 1.151 251 P CA 0.933 64.039 63.100 0.010 0.000 0.770 251 P CB 0.297 32.002 31.700 0.009 0.000 0.786 252 S N -2.622 113.082 115.700 0.007 0.000 2.607 252 S HA -0.000 4.471 4.470 0.002 0.000 0.224 252 S C 0.792 175.397 174.600 0.009 0.000 0.969 252 S CA 0.005 58.209 58.200 0.007 0.000 0.927 252 S CB -1.575 61.628 63.200 0.005 0.000 0.772 252 S HN 0.052 nan 8.310 nan 0.000 0.533 253 T N 3.876 118.437 114.554 0.012 0.000 2.908 253 T HA 0.345 4.697 4.350 0.002 0.000 0.301 253 T C 0.482 175.191 174.700 0.015 0.000 1.019 253 T CA 0.494 62.603 62.100 0.016 0.000 1.152 253 T CB 0.561 69.440 68.868 0.020 0.000 0.966 253 T HN 0.661 nan 8.240 nan 0.000 0.540 254 T N 0.481 115.045 114.554 0.017 0.000 2.888 254 T HA 0.543 4.894 4.350 0.002 0.000 0.288 254 T C 1.073 175.786 174.700 0.022 0.000 1.063 254 T CA -1.104 61.006 62.100 0.017 0.000 1.010 254 T CB 1.432 70.308 68.868 0.013 0.000 1.214 254 T HN 0.306 nan 8.240 nan 0.000 0.533 255 M N 0.695 120.308 119.600 0.022 0.000 2.156 255 M HA 0.048 4.530 4.480 0.002 0.000 0.264 255 M C 2.409 178.724 176.300 0.026 0.000 1.067 255 M CA 1.817 57.133 55.300 0.027 0.000 1.131 255 M CB -1.050 31.565 32.600 0.025 0.000 1.368 255 M HN 0.744 nan 8.290 nan 0.000 0.416 256 E N -0.529 119.683 120.200 0.020 0.000 2.085 256 E HA -0.140 4.212 4.350 0.002 0.000 0.194 256 E C 2.033 178.644 176.600 0.019 0.000 0.994 256 E CA 1.385 57.796 56.400 0.018 0.000 0.801 256 E CB -1.283 28.426 29.700 0.014 0.000 0.743 256 E HN 0.807 nan 8.360 nan 0.000 0.453 257 G N 0.080 108.891 108.800 0.019 0.000 2.402 257 G HA2 -0.171 3.791 3.960 0.002 0.000 0.216 257 G HA3 -0.171 3.791 3.960 0.002 0.000 0.216 257 G C 1.645 176.559 174.900 0.023 0.000 1.162 257 G CA 0.881 45.992 45.100 0.018 0.000 0.777 257 G HN 0.448 nan 8.290 nan 0.000 0.539 258 L N 0.648 121.889 121.223 0.030 0.000 2.093 258 L HA -0.021 4.320 4.340 0.002 0.000 0.208 258 L C 3.336 180.229 176.870 0.038 0.000 1.085 258 L CA 0.937 55.800 54.840 0.039 0.000 0.755 258 L CB -0.354 41.735 42.059 0.049 0.000 0.904 258 L HN 0.305 nan 8.230 nan 0.000 0.435 259 A N 0.376 123.216 122.820 0.034 0.000 2.067 259 A HA -0.159 4.162 4.320 0.002 0.000 0.219 259 A C 2.500 180.099 177.584 0.026 0.000 1.158 259 A CA 1.876 53.933 52.037 0.032 0.000 0.661 259 A CB -0.535 18.482 19.000 0.029 0.000 0.801 259 A HN 0.376 nan 8.150 nan 0.000 0.452 260 K N -0.257 120.156 120.400 0.022 0.000 2.400 260 K HA 0.464 4.786 4.320 0.002 0.000 0.194 260 K C 0.686 177.295 176.600 0.015 0.000 1.033 260 K CA 0.389 56.685 56.287 0.017 0.000 1.021 260 K CB -0.760 31.748 32.500 0.013 0.000 0.808 260 K HN 0.546 nan 8.250 nan 0.000 0.505 261 L N 1.776 123.010 121.223 0.019 0.000 2.461 261 L HA 0.295 4.636 4.340 0.002 0.000 0.272 261 L C 1.103 177.979 176.870 0.011 0.000 1.197 261 L CA -0.433 54.416 54.840 0.015 0.000 0.836 261 L CB 0.690 42.761 42.059 0.022 0.000 1.105 261 L HN 0.465 nan 8.230 nan 0.000 0.477 262 K N 3.612 124.012 120.400 -0.000 0.000 2.237 262 K HA 0.401 4.723 4.320 0.002 0.000 0.270 262 K C -2.412 174.181 176.600 -0.011 0.000 1.015 262 K CA -1.478 54.805 56.287 -0.007 0.000 0.949 262 K CB -0.717 31.772 32.500 -0.018 0.000 0.976 262 K HN 0.403 nan 8.250 nan 0.000 0.472 263 P HA 0.225 nan 4.420 nan 0.000 0.268 263 P C 0.203 177.460 177.300 -0.072 0.000 1.205 263 P CA 0.259 63.358 63.100 -0.001 0.000 0.771 263 P CB 1.301 33.014 31.700 0.022 0.000 0.858 264 A N 1.492 124.223 122.820 -0.148 0.000 2.081 264 A HA 0.106 4.428 4.320 0.002 0.000 0.214 264 A C 0.973 178.105 177.584 -0.753 0.000 1.158 264 A CA 0.960 52.692 52.037 -0.509 0.000 0.724 264 A CB -0.722 17.826 19.000 -0.752 0.000 0.826 264 A HN 0.550 nan 8.150 nan 0.000 0.463 265 F N -1.642 118.324 119.950 0.026 0.000 2.876 265 F HA 0.404 4.933 4.527 0.002 0.000 0.344 265 F C 0.410 176.208 175.800 -0.004 0.000 1.029 265 F CA -0.057 57.950 58.000 0.012 0.000 1.154 265 F CB 0.876 39.876 39.000 -0.001 0.000 1.040 265 F HN -0.100 nan 8.300 nan 0.000 0.576 266 K N 0.361 120.846 120.400 0.143 0.000 2.550 266 K HA 0.204 4.525 4.320 0.002 0.000 0.252 266 K C 0.686 177.313 176.600 0.045 0.000 0.943 266 K CA -0.255 56.082 56.287 0.084 0.000 0.806 266 K CB 2.357 34.904 32.500 0.078 0.000 1.289 266 K HN -0.251 nan 8.250 nan 0.000 0.435 267 K N 1.990 122.406 120.400 0.027 0.000 2.034 267 K HA -0.146 4.175 4.320 0.002 0.000 0.214 267 K C 0.382 176.990 176.600 0.014 0.000 1.051 267 K CA 2.450 58.746 56.287 0.015 0.000 0.931 267 K CB -0.264 32.242 32.500 0.010 0.000 0.715 267 K HN 0.683 nan 8.250 nan 0.000 0.446 268 D N -0.233 120.175 120.400 0.014 0.000 2.615 268 D HA 0.274 4.915 4.640 0.002 0.000 0.236 268 D C 0.273 176.582 176.300 0.016 0.000 1.233 268 D CA 0.302 54.309 54.000 0.011 0.000 0.829 268 D CB 0.189 40.992 40.800 0.005 0.000 1.024 268 D HN 0.521 nan 8.370 nan 0.000 0.490 269 G N -0.200 108.616 108.800 0.027 0.000 2.580 269 G HA2 0.296 4.257 3.960 0.002 0.000 0.278 269 G HA3 0.296 4.257 3.960 0.002 0.000 0.278 269 G C 0.938 175.863 174.900 0.042 0.000 1.212 269 G CA -0.303 44.819 45.100 0.037 0.000 0.939 269 G HN 0.113 nan 8.290 nan 0.000 0.513 270 S N -1.880 113.849 115.700 0.048 0.000 2.578 270 S HA 0.161 4.633 4.470 0.002 0.000 0.228 270 S C 0.745 175.397 174.600 0.087 0.000 1.022 270 S CA -0.084 58.149 58.200 0.055 0.000 0.967 270 S CB 0.297 63.522 63.200 0.041 0.000 0.914 270 S HN 0.428 nan 8.310 nan 0.000 0.515 271 T N 3.880 118.506 114.554 0.120 0.000 2.832 271 T HA 0.550 4.901 4.350 0.002 0.000 0.296 271 T C 0.182 175.010 174.700 0.213 0.000 0.968 271 T CA 0.026 62.249 62.100 0.205 0.000 1.107 271 T CB 1.214 70.237 68.868 0.258 0.000 0.916 271 T HN 0.606 nan 8.240 nan 0.000 0.517 272 T N -0.938 113.735 114.554 0.199 0.000 2.838 272 T HA 0.686 5.037 4.350 0.002 0.000 0.292 272 T C 1.496 176.275 174.700 0.132 0.000 1.113 272 T CA -0.404 61.765 62.100 0.115 0.000 1.008 272 T CB 1.304 70.218 68.868 0.077 0.000 1.259 272 T HN 0.366 nan 8.240 nan 0.000 0.520 273 A N 0.419 123.272 122.820 0.054 0.000 1.978 273 A HA 0.167 4.488 4.320 0.002 0.000 0.220 273 A C 2.274 179.900 177.584 0.070 0.000 1.170 273 A CA 2.128 54.196 52.037 0.053 0.000 0.636 273 A CB -1.603 17.402 19.000 0.008 0.000 0.810 273 A HN 1.191 nan 8.150 nan 0.000 0.448 274 G N 0.533 109.375 108.800 0.070 0.000 2.403 274 G HA2 -0.170 3.791 3.960 0.002 0.000 0.216 274 G HA3 -0.170 3.791 3.960 0.002 0.000 0.216 274 G C 0.997 175.957 174.900 0.099 0.000 1.154 274 G CA 1.031 46.174 45.100 0.071 0.000 0.784 274 G HN 0.773 nan 8.290 nan 0.000 0.538 275 N N -0.402 118.376 118.700 0.130 0.000 2.251 275 N HA 0.213 4.954 4.740 0.002 0.000 0.217 275 N C 0.108 175.728 175.510 0.182 0.000 1.124 275 N CA -0.293 52.854 53.050 0.161 0.000 0.843 275 N CB 0.568 39.151 38.487 0.161 0.000 1.024 275 N HN 0.041 nan 8.380 nan 0.000 0.501 276 S N -0.368 115.427 115.700 0.158 0.000 2.664 276 S HA 0.553 5.024 4.470 0.002 0.000 0.304 276 S C -0.215 174.371 174.600 -0.024 0.000 1.099 276 S CA -0.892 57.353 58.200 0.075 0.000 1.003 276 S CB 1.279 64.588 63.200 0.183 0.000 1.092 276 S HN 0.420 nan 8.310 nan 0.000 0.525 277 S N 1.294 116.893 115.700 -0.169 0.000 2.572 277 S HA 0.234 4.706 4.470 0.002 0.000 0.279 277 S C -0.414 174.170 174.600 -0.027 0.000 1.341 277 S CA -0.601 57.549 58.200 -0.084 0.000 1.043 277 S CB -0.059 63.081 63.200 -0.101 0.000 0.887 277 S HN 0.635 nan 8.310 nan 0.000 0.516 278 Q N 1.264 121.070 119.800 0.011 0.000 2.259 278 Q HA 0.444 4.785 4.340 0.002 0.000 0.249 278 Q C -0.617 175.398 176.000 0.024 0.000 0.914 278 Q CA -0.913 54.902 55.803 0.020 0.000 0.904 278 Q CB 1.248 29.995 28.738 0.014 0.000 1.213 278 Q HN 0.591 nan 8.270 nan 0.000 0.428 279 V N 2.414 122.342 119.914 0.023 0.000 2.585 279 V HA 0.127 4.248 4.120 0.002 0.000 0.296 279 V C -0.034 176.066 176.094 0.010 0.000 1.035 279 V CA 0.402 62.709 62.300 0.012 0.000 1.084 279 V CB 0.632 32.468 31.823 0.023 0.000 0.953 279 V HN 0.783 nan 8.190 nan 0.000 0.483 280 S N 2.772 118.474 115.700 0.002 0.000 2.607 280 S HA 0.558 5.030 4.470 0.002 0.000 0.273 280 S C -1.512 173.107 174.600 0.032 0.000 1.148 280 S CA -0.996 57.216 58.200 0.020 0.000 0.833 280 S CB 2.027 65.240 63.200 0.023 0.000 1.130 280 S HN 0.766 nan 8.310 nan 0.000 0.470 281 D N 0.380 120.831 120.400 0.083 0.000 2.362 281 D HA 0.759 5.401 4.640 0.002 0.000 0.247 281 D C 0.003 176.410 176.300 0.179 0.000 1.050 281 D CA -0.103 53.971 54.000 0.125 0.000 0.839 281 D CB 1.773 42.699 40.800 0.209 0.000 1.283 281 D HN 0.832 nan 8.370 nan 0.000 0.477 282 G N -0.664 108.189 108.800 0.089 0.000 2.411 282 G HA2 0.612 4.574 3.960 0.002 0.000 0.295 282 G HA3 0.612 4.574 3.960 0.002 0.000 0.295 282 G C -1.875 173.022 174.900 -0.005 0.000 1.542 282 G CA -0.412 44.735 45.100 0.079 0.000 0.814 282 G HN 0.587 nan 8.290 nan 0.000 0.557 283 A N -0.794 122.013 122.820 -0.021 0.000 2.527 283 A HA 1.131 5.453 4.320 0.002 0.000 0.293 283 A C -0.225 177.342 177.584 -0.028 0.000 1.117 283 A CA 0.003 52.016 52.037 -0.040 0.000 0.723 283 A CB 1.777 20.733 19.000 -0.074 0.000 1.313 283 A HN 2.581 nan 8.150 nan 0.000 0.411 284 A N -0.490 122.309 122.820 -0.035 0.000 2.547 284 A HA 0.907 5.228 4.320 0.002 0.000 0.297 284 A C -0.600 176.953 177.584 -0.051 0.000 1.056 284 A CA 0.113 52.125 52.037 -0.042 0.000 0.688 284 A CB 1.307 20.286 19.000 -0.035 0.000 1.282 284 A HN 2.536 nan 8.150 nan 0.000 0.400 285 A N 1.475 124.254 122.820 -0.068 0.000 2.422 285 A HA 0.838 5.160 4.320 0.002 0.000 0.302 285 A C -1.064 176.466 177.584 -0.091 0.000 1.041 285 A CA -0.362 51.633 52.037 -0.070 0.000 0.708 285 A CB 0.888 19.849 19.000 -0.065 0.000 1.257 285 A HN 0.874 nan 8.150 nan 0.000 0.414 286 I N 2.024 122.554 120.570 -0.068 0.000 2.533 286 I HA 0.344 4.515 4.170 0.002 0.000 0.290 286 I C -1.167 174.933 176.117 -0.029 0.000 1.056 286 I CA -0.646 60.614 61.300 -0.065 0.000 1.057 286 I CB 2.023 39.993 38.000 -0.050 0.000 1.240 286 I HN 0.581 nan 8.210 nan 0.000 0.423 287 L N 7.204 128.421 121.223 -0.010 0.000 2.282 287 L HA 0.588 4.929 4.340 0.002 0.000 0.288 287 L C -1.088 175.807 176.870 0.042 0.000 1.033 287 L CA -0.042 54.810 54.840 0.019 0.000 0.807 287 L CB 1.026 43.111 42.059 0.043 0.000 1.209 287 L HN 0.444 nan 8.230 nan 0.000 0.423 288 L N 5.019 126.270 121.223 0.047 0.000 2.354 288 L HA 0.975 5.316 4.340 0.002 0.000 0.269 288 L C -0.483 176.432 176.870 0.075 0.000 1.005 288 L CA -0.346 54.536 54.840 0.070 0.000 0.819 288 L CB 1.981 44.088 42.059 0.080 0.000 1.311 288 L HN 0.712 nan 8.230 nan 0.000 0.423 289 A N 1.636 124.503 122.820 0.077 0.000 2.594 289 A HA 0.655 4.977 4.320 0.002 0.000 0.295 289 A C -0.968 176.656 177.584 0.066 0.000 1.071 289 A CA -0.738 51.344 52.037 0.075 0.000 0.685 289 A CB 1.469 20.505 19.000 0.060 0.000 1.285 289 A HN 0.664 nan 8.150 nan 0.000 0.405 290 R N 0.301 120.838 120.500 0.062 0.000 2.585 290 R HA 0.075 4.416 4.340 0.002 0.000 0.275 290 R C 1.682 178.005 176.300 0.038 0.000 1.018 290 R CA 0.426 56.552 56.100 0.043 0.000 1.072 290 R CB 0.416 30.738 30.300 0.035 0.000 0.953 290 R HN 0.856 nan 8.270 nan 0.000 0.419 291 R N 2.161 122.680 120.500 0.032 0.000 2.091 291 R HA -0.183 4.159 4.340 0.002 0.000 0.238 291 R C 1.696 178.009 176.300 0.021 0.000 1.136 291 R CA 2.419 58.535 56.100 0.027 0.000 0.959 291 R CB -0.305 30.008 30.300 0.022 0.000 0.856 291 R HN 0.755 nan 8.270 nan 0.000 0.437 292 S N -0.060 115.651 115.700 0.019 0.000 2.399 292 S HA -0.144 4.328 4.470 0.002 0.000 0.231 292 S C 1.905 176.516 174.600 0.018 0.000 1.022 292 S CA 1.301 59.510 58.200 0.015 0.000 0.983 292 S CB -0.182 63.026 63.200 0.013 0.000 0.803 292 S HN 0.343 nan 8.310 nan 0.000 0.480 293 K N 2.198 122.613 120.400 0.025 0.000 2.116 293 K HA 0.332 4.654 4.320 0.002 0.000 0.203 293 K C 2.195 178.811 176.600 0.026 0.000 1.052 293 K CA 1.114 57.417 56.287 0.028 0.000 0.952 293 K CB -1.031 31.492 32.500 0.038 0.000 0.729 293 K HN 0.356 nan 8.250 nan 0.000 0.446 294 A N 0.891 123.728 122.820 0.028 0.000 1.908 294 A HA -0.207 4.114 4.320 0.002 0.000 0.218 294 A C 1.967 179.562 177.584 0.018 0.000 1.181 294 A CA 2.010 54.063 52.037 0.026 0.000 0.627 294 A CB -0.565 18.453 19.000 0.031 0.000 0.818 294 A HN 0.502 nan 8.150 nan 0.000 0.445 295 E N -0.850 119.358 120.200 0.015 0.000 2.107 295 E HA -0.164 4.187 4.350 0.002 0.000 0.191 295 E C 2.073 178.677 176.600 0.008 0.000 0.982 295 E CA 0.926 57.331 56.400 0.009 0.000 0.809 295 E CB -0.120 29.584 29.700 0.006 0.000 0.756 295 E HN 0.802 nan 8.360 nan 0.000 0.459 296 E N 1.012 121.218 120.200 0.010 0.000 2.038 296 E HA -0.202 4.149 4.350 0.002 0.000 0.195 296 E C 1.883 178.488 176.600 0.008 0.000 1.000 296 E CA 0.945 57.350 56.400 0.009 0.000 0.803 296 E CB 0.007 29.714 29.700 0.012 0.000 0.750 296 E HN 0.236 nan 8.360 nan 0.000 0.448 297 L N -0.393 120.837 121.223 0.011 0.000 2.552 297 L HA 0.102 4.443 4.340 0.002 0.000 0.227 297 L C 1.400 178.273 176.870 0.005 0.000 1.146 297 L CA 0.448 55.294 54.840 0.009 0.000 0.858 297 L CB -0.122 41.944 42.059 0.012 0.000 0.969 297 L HN 0.460 nan 8.230 nan 0.000 0.451 298 G N 0.987 109.789 108.800 0.005 0.000 2.176 298 G HA2 -0.280 3.681 3.960 0.002 0.000 0.252 298 G HA3 -0.280 3.681 3.960 0.002 0.000 0.252 298 G C 0.095 174.995 174.900 -0.000 0.000 1.024 298 G CA -0.126 44.974 45.100 0.001 0.000 0.755 298 G HN 0.242 nan 8.290 nan 0.000 0.507 299 L N 1.309 122.535 121.223 0.006 0.000 2.371 299 L HA 0.420 4.761 4.340 0.002 0.000 0.272 299 L C -0.991 175.885 176.870 0.010 0.000 1.124 299 L CA -2.025 52.819 54.840 0.007 0.000 0.816 299 L CB 0.642 42.712 42.059 0.019 0.000 1.129 299 L HN 0.020 nan 8.230 nan 0.000 0.448 300 P HA 0.151 nan 4.420 nan 0.000 0.272 300 P C -0.797 176.526 177.300 0.039 0.000 1.223 300 P CA -0.017 63.092 63.100 0.015 0.000 0.784 300 P CB 0.862 32.562 31.700 -0.002 0.000 0.923 301 I N 2.715 123.313 120.570 0.046 0.000 2.354 301 I HA 0.106 4.277 4.170 0.002 0.000 0.286 301 I C 1.381 177.558 176.117 0.101 0.000 1.007 301 I CA -0.587 60.751 61.300 0.063 0.000 1.167 301 I CB 1.709 39.733 38.000 0.040 0.000 1.320 301 I HN 0.253 nan 8.210 nan 0.000 0.458 302 L N 6.471 127.766 121.223 0.120 0.000 2.202 302 L HA 0.475 4.817 4.340 0.002 0.000 0.205 302 L C 0.751 177.745 176.870 0.207 0.000 1.083 302 L CA 1.103 56.036 54.840 0.155 0.000 0.790 302 L CB 0.159 42.280 42.059 0.103 0.000 0.942 302 L HN 0.623 nan 8.230 nan 0.000 0.452 303 G N -1.891 107.004 108.800 0.159 0.000 2.608 303 G HA2 0.540 4.501 3.960 0.002 0.000 0.291 303 G HA3 0.540 4.501 3.960 0.002 0.000 0.291 303 G C -2.060 172.953 174.900 0.187 0.000 1.425 303 G CA -0.281 44.933 45.100 0.191 0.000 0.787 303 G HN -0.129 nan 8.290 nan 0.000 0.484 304 V N 0.627 120.670 119.914 0.215 0.000 2.531 304 V HA 0.467 4.589 4.120 0.002 0.000 0.301 304 V C -0.436 175.778 176.094 0.200 0.000 1.034 304 V CA -0.783 61.620 62.300 0.173 0.000 0.865 304 V CB 1.554 33.434 31.823 0.095 0.000 0.995 304 V HN 0.766 nan 8.190 nan 0.000 0.424 305 L N 6.189 127.488 121.223 0.127 0.000 2.369 305 L HA 0.422 4.763 4.340 0.002 0.000 0.279 305 L C 1.127 177.944 176.870 -0.088 0.000 1.108 305 L CA 0.794 55.566 54.840 -0.113 0.000 0.852 305 L CB 0.334 42.334 42.059 -0.098 0.000 1.169 305 L HN 0.530 nan 8.230 nan 0.000 0.452 306 R N 2.118 122.542 120.500 -0.128 0.000 2.221 306 R HA 0.326 4.668 4.340 0.002 0.000 0.195 306 R C 0.005 176.283 176.300 -0.037 0.000 0.956 306 R CA 0.786 56.871 56.100 -0.025 0.000 1.064 306 R CB -0.071 30.264 30.300 0.058 0.000 1.049 306 R HN 0.778 nan 8.270 nan 0.000 0.534 307 S N -1.202 114.449 115.700 -0.081 0.000 2.570 307 S HA 0.528 4.999 4.470 0.002 0.000 0.270 307 S C -1.716 172.903 174.600 0.031 0.000 1.149 307 S CA -0.825 57.364 58.200 -0.018 0.000 0.837 307 S CB 2.091 65.284 63.200 -0.013 0.000 1.124 307 S HN 0.115 nan 8.310 nan 0.000 0.465 308 Y N 0.888 121.142 120.300 -0.077 0.000 2.361 308 Y HA 0.698 5.249 4.550 0.002 0.000 0.328 308 Y C -0.942 174.949 175.900 -0.015 0.000 1.044 308 Y CA -0.551 57.518 58.100 -0.051 0.000 1.085 308 Y CB 1.549 39.984 38.460 -0.042 0.000 1.194 308 Y HN 1.246 nan 8.280 nan 0.000 0.438 309 A N 5.311 127.888 122.820 -0.405 0.000 2.343 309 A HA 0.844 5.166 4.320 0.002 0.000 0.316 309 A C -1.833 175.448 177.584 -0.504 0.000 1.104 309 A CA -0.657 51.168 52.037 -0.353 0.000 0.768 309 A CB 1.225 20.140 19.000 -0.143 0.000 1.213 309 A HN 0.520 nan 8.150 nan 0.000 0.456 310 V N 3.166 122.847 119.914 -0.388 0.000 2.531 310 V HA 0.654 4.775 4.120 0.002 0.000 0.301 310 V C -0.127 175.897 176.094 -0.116 0.000 1.034 310 V CA -0.426 61.718 62.300 -0.260 0.000 0.865 310 V CB 1.465 33.143 31.823 -0.242 0.000 0.995 310 V HN 1.148 nan 8.190 nan 0.000 0.424 311 V N 1.640 121.519 119.914 -0.058 0.000 3.102 311 V HA 1.052 5.174 4.120 0.002 0.000 0.312 311 V C 0.197 176.283 176.094 -0.014 0.000 1.135 311 V CA -0.613 61.673 62.300 -0.024 0.000 1.022 311 V CB 1.945 33.775 31.823 0.010 0.000 1.056 311 V HN 0.918 nan 8.190 nan 0.000 0.436 312 G N 0.358 109.143 108.800 -0.025 0.000 2.371 312 G HA2 0.734 4.696 3.960 0.002 0.000 0.326 312 G HA3 0.734 4.696 3.960 0.002 0.000 0.326 312 G C -0.564 174.301 174.900 -0.060 0.000 1.127 312 G CA -0.142 44.940 45.100 -0.030 0.000 0.885 312 G HN 1.837 nan 8.290 nan 0.000 0.477 313 V N -0.705 119.179 119.914 -0.049 0.000 3.167 313 V HA 0.834 4.956 4.120 0.002 0.000 0.310 313 V C -2.840 173.226 176.094 -0.047 0.000 1.207 313 V CA -2.848 59.404 62.300 -0.079 0.000 1.059 313 V CB 1.776 33.565 31.823 -0.057 0.000 1.079 313 V HN 0.523 nan 8.190 nan 0.000 0.446 314 P HA 0.316 nan 4.420 nan 0.000 0.267 314 P C -2.323 174.965 177.300 -0.019 0.000 1.209 314 P CA -1.150 61.930 63.100 -0.032 0.000 0.763 314 P CB 0.251 31.932 31.700 -0.032 0.000 0.816 315 P HA -0.208 nan 4.420 nan 0.000 0.216 315 P C 1.096 178.381 177.300 -0.025 0.000 1.150 315 P CA 1.485 64.576 63.100 -0.015 0.000 0.837 315 P CB -0.171 31.520 31.700 -0.015 0.000 0.786 316 D N 0.585 120.964 120.400 -0.036 0.000 2.309 316 D HA -0.151 4.491 4.640 0.002 0.000 0.212 316 D C 1.084 177.347 176.300 -0.061 0.000 0.968 316 D CA 0.938 54.905 54.000 -0.054 0.000 0.882 316 D CB -0.797 39.967 40.800 -0.060 0.000 0.918 316 D HN 0.338 nan 8.370 nan 0.000 0.503 317 I N -2.527 118.024 120.570 -0.032 0.000 3.083 317 I HA 0.305 4.476 4.170 0.002 0.000 0.336 317 I C 1.394 177.526 176.117 0.026 0.000 1.497 317 I CA -0.789 60.508 61.300 -0.006 0.000 0.936 317 I CB 0.368 38.393 38.000 0.042 0.000 1.671 317 I HN -0.242 nan 8.210 nan 0.000 0.535 318 M N 0.393 119.998 119.600 0.009 0.000 2.260 318 M HA 0.084 4.566 4.480 0.002 0.000 0.261 318 M C 1.847 178.186 176.300 0.065 0.000 1.066 318 M CA 2.234 57.554 55.300 0.034 0.000 1.082 318 M CB -1.435 31.185 32.600 0.032 0.000 1.388 318 M HN 0.279 nan 8.290 nan 0.000 0.419 319 G N 1.902 110.738 108.800 0.060 0.000 2.479 319 G HA2 -0.135 3.827 3.960 0.002 0.000 0.220 319 G HA3 -0.135 3.827 3.960 0.002 0.000 0.220 319 G C 1.530 176.500 174.900 0.118 0.000 1.115 319 G CA 1.083 46.236 45.100 0.090 0.000 0.757 319 G HN 0.860 nan 8.290 nan 0.000 0.560 320 I N -1.162 119.488 120.570 0.132 0.000 3.176 320 I HA 0.191 4.363 4.170 0.002 0.000 0.275 320 I C 2.277 178.536 176.117 0.235 0.000 1.298 320 I CA 0.609 62.039 61.300 0.216 0.000 1.445 320 I CB -0.600 37.540 38.000 0.234 0.000 1.075 320 I HN 0.013 nan 8.210 nan 0.000 0.482 321 G N 2.973 111.874 108.800 0.168 0.000 2.599 321 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 321 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 321 G C -0.395 174.592 174.900 0.145 0.000 1.193 321 G CA 1.391 46.585 45.100 0.156 0.000 0.778 321 G HN 0.402 nan 8.290 nan 0.000 0.589 322 P HA -0.081 nan 4.420 nan 0.000 0.217 322 P C 2.054 179.340 177.300 -0.024 0.000 1.148 322 P CA 1.910 65.038 63.100 0.046 0.000 0.828 322 P CB -0.214 31.507 31.700 0.035 0.000 0.783 323 A N -2.290 120.488 122.820 -0.071 0.000 2.070 323 A HA -0.180 4.141 4.320 0.002 0.000 0.220 323 A C 1.486 178.764 177.584 -0.510 0.000 1.159 323 A CA 1.456 53.300 52.037 -0.321 0.000 0.656 323 A CB -1.422 17.328 19.000 -0.416 0.000 0.800 323 A HN 0.237 nan 8.150 nan 0.000 0.453 324 Y N -2.202 118.084 120.300 -0.023 0.000 2.483 324 Y HA 0.394 4.946 4.550 0.002 0.000 0.258 324 Y C 2.521 178.408 175.900 -0.021 0.000 1.083 324 Y CA 0.157 58.245 58.100 -0.019 0.000 1.283 324 Y CB -0.005 38.450 38.460 -0.009 0.000 1.178 324 Y HN 0.239 nan 8.280 nan 0.000 0.515 325 A N 0.332 123.211 122.820 0.099 0.000 1.930 325 A HA -0.039 4.283 4.320 0.002 0.000 0.215 325 A C 2.033 179.631 177.584 0.022 0.000 1.176 325 A CA 1.151 53.214 52.037 0.042 0.000 0.632 325 A CB -0.719 18.301 19.000 0.033 0.000 0.819 325 A HN 0.396 nan 8.150 nan 0.000 0.445 326 I N 0.111 120.693 120.570 0.020 0.000 2.142 326 I HA -0.157 4.014 4.170 0.002 0.000 0.240 326 I C -0.583 175.549 176.117 0.025 0.000 1.078 326 I CA 1.395 62.721 61.300 0.042 0.000 1.343 326 I CB -1.149 36.883 38.000 0.053 0.000 1.046 326 I HN 0.191 nan 8.210 nan 0.000 0.405 327 P HA -0.138 nan 4.420 nan 0.000 0.216 327 P C 1.919 179.217 177.300 -0.002 0.000 1.150 327 P CA 1.277 64.368 63.100 -0.015 0.000 0.843 327 P CB -0.026 31.646 31.700 -0.048 0.000 0.787 328 V N 0.078 119.992 119.914 0.001 0.000 2.358 328 V HA -0.229 3.892 4.120 0.002 0.000 0.246 328 V C 2.500 178.586 176.094 -0.012 0.000 1.047 328 V CA 2.198 64.494 62.300 -0.006 0.000 1.035 328 V CB -1.783 30.035 31.823 -0.009 0.000 0.658 328 V HN 0.104 nan 8.190 nan 0.000 0.452 329 A N -0.058 122.757 122.820 -0.008 0.000 1.902 329 A HA -0.133 4.189 4.320 0.002 0.000 0.217 329 A C 2.223 179.805 177.584 -0.003 0.000 1.181 329 A CA 1.731 53.765 52.037 -0.006 0.000 0.623 329 A CB -0.531 18.477 19.000 0.013 0.000 0.818 329 A HN 0.497 nan 8.150 nan 0.000 0.443 330 L N -0.272 120.957 121.223 0.009 0.000 1.994 330 L HA -0.285 4.056 4.340 0.002 0.000 0.208 330 L C 2.976 179.839 176.870 -0.012 0.000 1.071 330 L CA 1.942 56.780 54.840 -0.003 0.000 0.745 330 L CB -0.737 41.337 42.059 0.024 0.000 0.892 330 L HN 0.682 nan 8.230 nan 0.000 0.431 331 Q N 1.118 120.913 119.800 -0.008 0.000 2.077 331 Q HA -0.293 4.048 4.340 0.002 0.000 0.206 331 Q C 2.069 178.058 176.000 -0.018 0.000 0.989 331 Q CA 2.032 57.826 55.803 -0.016 0.000 0.853 331 Q CB -0.153 28.571 28.738 -0.024 0.000 0.907 331 Q HN 0.468 nan 8.270 nan 0.000 0.418 332 K N 0.039 120.430 120.400 -0.016 0.000 2.097 332 K HA -0.040 4.281 4.320 0.002 0.000 0.205 332 K C 2.018 178.618 176.600 -0.001 0.000 1.050 332 K CA 1.168 57.449 56.287 -0.011 0.000 0.938 332 K CB -0.090 32.403 32.500 -0.011 0.000 0.718 332 K HN 0.349 nan 8.250 nan 0.000 0.442 333 A N 0.198 123.010 122.820 -0.014 0.000 2.169 333 A HA 0.168 4.489 4.320 0.002 0.000 0.212 333 A C 1.245 178.818 177.584 -0.019 0.000 1.153 333 A CA 0.848 52.867 52.037 -0.030 0.000 0.756 333 A CB -0.189 18.763 19.000 -0.080 0.000 0.813 333 A HN 0.391 nan 8.150 nan 0.000 0.471 334 G N -1.168 107.650 108.800 0.030 0.000 2.203 334 G HA2 -0.155 3.807 3.960 0.002 0.000 0.231 334 G HA3 -0.155 3.807 3.960 0.002 0.000 0.231 334 G C -0.200 174.773 174.900 0.122 0.000 1.058 334 G CA 0.324 45.529 45.100 0.175 0.000 0.781 334 G HN 0.461 nan 8.290 nan 0.000 0.496 335 L N -0.304 120.918 121.223 -0.002 0.000 2.309 335 L HA 0.896 5.238 4.340 0.002 0.000 0.261 335 L C 0.754 177.624 176.870 -0.000 0.000 1.021 335 L CA -0.579 54.220 54.840 -0.067 0.000 0.823 335 L CB 2.339 44.268 42.059 -0.216 0.000 1.366 335 L HN 0.383 nan 8.230 nan 0.000 0.423 336 T N -2.768 111.791 114.554 0.008 0.000 2.942 336 T HA 0.357 4.708 4.350 0.002 0.000 0.289 336 T C 0.937 175.679 174.700 0.071 0.000 1.044 336 T CA -0.704 61.419 62.100 0.038 0.000 1.023 336 T CB 1.712 70.605 68.868 0.042 0.000 1.123 336 T HN 0.184 nan 8.240 nan 0.000 0.512 337 V N 1.930 121.909 119.914 0.108 0.000 2.453 337 V HA -0.200 3.921 4.120 0.002 0.000 0.252 337 V C 3.045 179.265 176.094 0.210 0.000 1.068 337 V CA 2.637 65.067 62.300 0.218 0.000 1.070 337 V CB -1.272 30.623 31.823 0.120 0.000 0.664 337 V HN 1.078 nan 8.190 nan 0.000 0.461 338 S N -0.402 115.367 115.700 0.115 0.000 2.423 338 S HA -0.190 4.282 4.470 0.002 0.000 0.231 338 S C 1.499 176.152 174.600 0.088 0.000 1.014 338 S CA 1.321 59.578 58.200 0.096 0.000 0.965 338 S CB -0.400 62.836 63.200 0.060 0.000 0.785 338 S HN 0.645 nan 8.310 nan 0.000 0.495 339 D N 1.232 121.673 120.400 0.069 0.000 2.347 339 D HA 0.120 4.762 4.640 0.002 0.000 0.215 339 D C 0.179 176.532 176.300 0.088 0.000 0.976 339 D CA 0.328 54.365 54.000 0.062 0.000 0.884 339 D CB 0.038 40.833 40.800 -0.008 0.000 0.915 339 D HN 0.295 nan 8.370 nan 0.000 0.526 340 V N 1.495 121.430 119.914 0.036 0.000 2.465 340 V HA 0.022 4.144 4.120 0.002 0.000 0.279 340 V C 1.070 177.113 176.094 -0.086 0.000 1.045 340 V CA -0.208 62.031 62.300 -0.103 0.000 0.938 340 V CB 1.960 33.484 31.823 -0.498 0.000 0.986 340 V HN -0.164 nan 8.190 nan 0.000 0.467 341 D N 3.218 123.575 120.400 -0.071 0.000 2.201 341 D HA 0.173 4.815 4.640 0.002 0.000 0.209 341 D C 0.326 176.598 176.300 -0.046 0.000 0.961 341 D CA 0.912 54.900 54.000 -0.021 0.000 0.861 341 D CB 0.355 41.159 40.800 0.008 0.000 0.997 341 D HN 0.526 nan 8.370 nan 0.000 0.486 342 I N 0.280 120.770 120.570 -0.135 0.000 2.533 342 I HA 0.274 4.446 4.170 0.002 0.000 0.290 342 I C -1.157 174.824 176.117 -0.227 0.000 1.056 342 I CA -0.890 60.365 61.300 -0.075 0.000 1.057 342 I CB 2.235 40.226 38.000 -0.014 0.000 1.240 342 I HN -0.237 nan 8.210 nan 0.000 0.423 343 F N 3.979 123.968 119.950 0.065 0.000 2.388 343 F HA 0.339 4.867 4.527 0.002 0.000 0.358 343 F C 0.618 176.460 175.800 0.070 0.000 1.122 343 F CA -0.640 57.403 58.000 0.072 0.000 1.056 343 F CB 1.151 40.186 39.000 0.057 0.000 1.155 343 F HN 0.323 nan 8.300 nan 0.000 0.461 344 E N 5.352 125.677 120.200 0.209 0.000 2.001 344 E HA 0.301 4.652 4.350 0.002 0.000 0.279 344 E C -0.305 176.399 176.600 0.173 0.000 1.045 344 E CA -0.081 56.416 56.400 0.161 0.000 0.833 344 E CB 1.210 30.976 29.700 0.109 0.000 1.077 344 E HN 0.562 nan 8.360 nan 0.000 0.397 345 I N 2.926 123.597 120.570 0.169 0.000 2.354 345 I HA 0.116 4.288 4.170 0.002 0.000 0.292 345 I C 0.534 176.713 176.117 0.103 0.000 0.989 345 I CA -0.864 60.518 61.300 0.137 0.000 1.188 345 I CB 1.159 39.235 38.000 0.127 0.000 1.342 345 I HN 0.204 nan 8.210 nan 0.000 0.457 346 N N 5.204 123.937 118.700 0.056 0.000 2.492 346 N HA 0.005 4.746 4.740 0.002 0.000 0.262 346 N C -0.393 175.109 175.510 -0.013 0.000 1.202 346 N CA 0.325 53.366 53.050 -0.014 0.000 0.926 346 N CB 0.600 39.030 38.487 -0.095 0.000 1.078 346 N HN 0.469 nan 8.380 nan 0.000 0.454 347 E N 2.387 122.575 120.200 -0.021 0.000 2.427 347 E HA 0.260 4.612 4.350 0.002 0.000 0.259 347 E C 0.488 177.017 176.600 -0.117 0.000 1.267 347 E CA -0.490 55.921 56.400 0.019 0.000 1.425 347 E CB 0.270 30.087 29.700 0.194 0.000 1.482 347 E HN 0.634 nan 8.360 nan 0.000 0.460 348 A N 1.731 124.433 122.820 -0.197 0.000 1.883 348 A HA -0.095 4.227 4.320 0.002 0.000 0.217 348 A C 0.379 177.555 177.584 -0.680 0.000 1.186 348 A CA 1.250 53.057 52.037 -0.382 0.000 0.624 348 A CB -0.071 18.834 19.000 -0.158 0.000 0.822 348 A HN 0.389 nan 8.150 nan 0.000 0.444 349 F N -4.114 115.827 119.950 -0.015 0.000 2.581 349 F HA 0.579 5.107 4.527 0.002 0.000 0.311 349 F C 1.010 176.745 175.800 -0.109 0.000 1.113 349 F CA -0.461 57.531 58.000 -0.014 0.000 0.935 349 F CB 1.580 40.572 39.000 -0.014 0.000 1.232 349 F HN 0.075 nan 8.300 nan 0.000 0.445 350 A N 1.159 124.010 122.820 0.052 0.000 1.948 350 A HA -0.206 4.115 4.320 0.002 0.000 0.220 350 A C 2.223 179.642 177.584 -0.276 0.000 1.177 350 A CA 2.516 54.403 52.037 -0.250 0.000 0.636 350 A CB -1.070 17.930 19.000 -0.000 0.000 0.815 350 A HN 0.852 nan 8.150 nan 0.000 0.449 351 S N -0.083 115.594 115.700 -0.039 0.000 2.359 351 S HA -0.327 4.144 4.470 0.002 0.000 0.222 351 S C 2.074 176.660 174.600 -0.024 0.000 1.038 351 S CA 1.622 59.808 58.200 -0.022 0.000 1.051 351 S CB -0.660 62.540 63.200 -0.001 0.000 0.944 351 S HN 0.714 nan 8.310 nan 0.000 0.433 352 Q N 2.333 122.139 119.800 0.010 0.000 2.119 352 Q HA 0.020 4.361 4.340 0.002 0.000 0.201 352 Q C 2.255 178.251 176.000 -0.006 0.000 0.972 352 Q CA 1.811 57.645 55.803 0.052 0.000 0.847 352 Q CB -0.758 28.044 28.738 0.106 0.000 0.903 352 Q HN 0.630 nan 8.270 nan 0.000 0.433 353 A N 1.204 123.928 122.820 -0.161 0.000 1.873 353 A HA 0.045 4.366 4.320 0.002 0.000 0.215 353 A C 2.412 179.812 177.584 -0.307 0.000 1.186 353 A CA 1.919 53.802 52.037 -0.256 0.000 0.616 353 A CB -0.945 17.787 19.000 -0.446 0.000 0.823 353 A HN 0.540 nan 8.150 nan 0.000 0.442 354 A N -1.239 121.288 122.820 -0.489 0.000 1.877 354 A HA -0.131 4.191 4.320 0.002 0.000 0.216 354 A C 2.148 179.689 177.584 -0.070 0.000 1.186 354 A CA 1.768 53.666 52.037 -0.232 0.000 0.620 354 A CB -0.933 17.963 19.000 -0.174 0.000 0.822 354 A HN 0.762 nan 8.150 nan 0.000 0.443 355 Y N 0.336 120.554 120.300 -0.136 0.000 2.081 355 Y HA -0.320 4.231 4.550 0.002 0.000 0.280 355 Y C 2.591 178.398 175.900 -0.155 0.000 1.163 355 Y CA 1.605 59.629 58.100 -0.127 0.000 1.135 355 Y CB -0.991 37.386 38.460 -0.138 0.000 0.970 355 Y HN 0.374 nan 8.280 nan 0.000 0.498 356 C N -0.846 118.304 119.300 -0.250 0.000 2.413 356 C HA -0.169 4.292 4.460 0.002 0.000 0.276 356 C C 2.842 177.639 174.990 -0.323 0.000 1.248 356 C CA 1.155 59.976 59.018 -0.329 0.000 1.742 356 C CB -1.297 26.368 27.740 -0.124 0.000 2.017 356 C HN 0.527 nan 8.230 nan 0.000 0.481 357 V N 0.855 120.648 119.914 -0.203 0.000 2.343 357 V HA -0.235 3.887 4.120 0.002 0.000 0.247 357 V C 2.338 178.307 176.094 -0.208 0.000 1.051 357 V CA 2.087 64.284 62.300 -0.170 0.000 1.036 357 V CB -0.731 31.078 31.823 -0.023 0.000 0.654 357 V HN 0.623 nan 8.190 nan 0.000 0.451 358 E N -0.002 120.069 120.200 -0.216 0.000 2.046 358 E HA -0.239 4.112 4.350 0.002 0.000 0.190 358 E C 2.226 178.650 176.600 -0.293 0.000 0.982 358 E CA 1.155 57.434 56.400 -0.201 0.000 0.800 358 E CB -0.172 29.449 29.700 -0.131 0.000 0.756 358 E HN 0.371 nan 8.360 nan 0.000 0.449 359 K N 1.510 121.603 120.400 -0.512 0.000 2.032 359 K HA -0.122 4.200 4.320 0.002 0.000 0.209 359 K C 1.791 178.165 176.600 -0.376 0.000 1.048 359 K CA 1.253 57.212 56.287 -0.547 0.000 0.927 359 K CB -0.276 31.653 32.500 -0.952 0.000 0.712 359 K HN 0.077 nan 8.250 nan 0.000 0.441 360 L N -0.144 120.857 121.223 -0.370 0.000 2.554 360 L HA 0.139 4.481 4.340 0.002 0.000 0.226 360 L C 0.147 176.876 176.870 -0.236 0.000 1.137 360 L CA 0.133 54.794 54.840 -0.297 0.000 0.863 360 L CB -0.112 41.752 42.059 -0.326 0.000 0.985 360 L HN 0.218 nan 8.230 nan 0.000 0.451 361 R N 0.371 120.744 120.500 -0.212 0.000 3.336 361 R HA -0.151 4.191 4.340 0.002 0.000 0.260 361 R C -0.625 175.582 176.300 -0.156 0.000 1.032 361 R CA 0.308 56.317 56.100 -0.151 0.000 0.693 361 R CB -1.992 28.241 30.300 -0.111 0.000 1.134 361 R HN 0.247 nan 8.270 nan 0.000 0.433 362 L N 0.769 121.860 121.223 -0.219 0.000 2.371 362 L HA 0.347 4.689 4.340 0.002 0.000 0.272 362 L C -1.551 175.249 176.870 -0.117 0.000 1.124 362 L CA -2.094 52.588 54.840 -0.264 0.000 0.816 362 L CB 0.481 42.249 42.059 -0.486 0.000 1.129 362 L HN -0.121 nan 8.230 nan 0.000 0.448 363 P HA 0.118 nan 4.420 nan 0.000 0.271 363 P C -2.105 175.205 177.300 0.017 0.000 1.233 363 P CA -1.159 61.945 63.100 0.008 0.000 0.764 363 P CB 0.358 32.088 31.700 0.051 0.000 0.825 364 P HA -0.193 nan 4.420 nan 0.000 0.218 364 P C 1.334 178.646 177.300 0.019 0.000 1.148 364 P CA 1.265 64.371 63.100 0.010 0.000 0.822 364 P CB -0.144 31.559 31.700 0.005 0.000 0.784 365 E N 1.015 121.230 120.200 0.025 0.000 2.333 365 E HA -0.184 4.167 4.350 0.002 0.000 0.198 365 E C 1.221 177.852 176.600 0.052 0.000 1.007 365 E CA 1.212 57.627 56.400 0.025 0.000 0.845 365 E CB -0.614 29.099 29.700 0.021 0.000 0.766 365 E HN 0.297 nan 8.360 nan 0.000 0.507 366 K N 0.648 121.106 120.400 0.097 0.000 2.400 366 K HA 0.158 4.479 4.320 0.002 0.000 0.194 366 K C 0.174 176.902 176.600 0.214 0.000 1.033 366 K CA 0.048 56.437 56.287 0.170 0.000 1.021 366 K CB 0.901 33.575 32.500 0.289 0.000 0.808 366 K HN -0.058 nan 8.250 nan 0.000 0.505 367 V N 3.413 123.416 119.914 0.148 0.000 2.406 367 V HA 0.052 4.173 4.120 0.002 0.000 0.272 367 V C -0.335 175.811 176.094 0.086 0.000 1.043 367 V CA -0.759 61.630 62.300 0.148 0.000 0.915 367 V CB 0.818 32.701 31.823 0.100 0.000 0.988 367 V HN 0.457 nan 8.190 nan 0.000 0.466 368 N N 4.904 123.668 118.700 0.106 0.000 2.688 368 N HA -0.148 4.593 4.740 0.002 0.000 0.258 368 N C -1.589 173.939 175.510 0.031 0.000 1.016 368 N CA 0.817 53.908 53.050 0.068 0.000 0.747 368 N CB -0.640 37.881 38.487 0.058 0.000 0.895 368 N HN 0.541 nan 8.380 nan 0.000 0.543 369 P HA -0.117 nan 4.420 nan 0.000 0.225 369 P C 1.085 178.386 177.300 0.001 0.000 1.148 369 P CA 0.926 64.031 63.100 0.008 0.000 0.779 369 P CB 0.313 32.017 31.700 0.006 0.000 0.780 370 L N -1.741 119.503 121.223 0.034 0.000 2.769 370 L HA 0.413 4.754 4.340 0.002 0.000 0.240 370 L C 0.975 177.940 176.870 0.158 0.000 1.163 370 L CA -0.000 54.882 54.840 0.070 0.000 0.962 370 L CB -0.507 41.608 42.059 0.092 0.000 1.258 370 L HN 0.045 nan 8.230 nan 0.000 0.513 371 G N -0.136 108.710 108.800 0.077 0.000 2.730 371 G HA2 0.063 4.024 3.960 0.002 0.000 0.686 371 G HA3 0.063 4.024 3.960 0.002 0.000 0.686 371 G C -0.305 174.633 174.900 0.064 0.000 1.343 371 G CA -0.563 44.568 45.100 0.051 0.000 0.826 371 G HN 0.391 nan 8.290 nan 0.000 0.582 372 G N -1.569 107.255 108.800 0.040 0.000 3.247 372 G HA2 0.830 4.792 3.960 0.002 0.000 0.226 372 G HA3 0.830 4.792 3.960 0.002 0.000 0.226 372 G C 1.261 176.177 174.900 0.027 0.000 1.220 372 G CA 1.048 46.176 45.100 0.047 0.000 0.875 372 G HN 2.041 nan 8.290 nan 0.000 0.606 373 A N -0.958 121.872 122.820 0.016 0.000 2.070 373 A HA 0.119 4.441 4.320 0.002 0.000 0.220 373 A C 2.371 179.960 177.584 0.008 0.000 1.159 373 A CA 1.883 53.913 52.037 -0.012 0.000 0.656 373 A CB -0.537 18.411 19.000 -0.086 0.000 0.800 373 A HN 0.567 nan 8.150 nan 0.000 0.453 374 V N -0.708 119.233 119.914 0.045 0.000 2.490 374 V HA -0.222 3.900 4.120 0.002 0.000 0.250 374 V C 2.845 178.960 176.094 0.035 0.000 1.061 374 V CA 1.997 64.331 62.300 0.056 0.000 1.064 374 V CB -0.753 31.144 31.823 0.124 0.000 0.670 374 V HN 0.638 nan 8.190 nan 0.000 0.461 375 A N -0.865 121.969 122.820 0.024 0.000 1.901 375 A HA 0.152 4.473 4.320 0.002 0.000 0.210 375 A C 2.037 179.607 177.584 -0.024 0.000 1.208 375 A CA 0.653 52.694 52.037 0.006 0.000 0.644 375 A CB -0.226 18.781 19.000 0.012 0.000 0.863 375 A HN 0.430 nan 8.150 nan 0.000 0.454 376 L N -0.861 120.336 121.223 -0.044 0.000 2.240 376 L HA 0.268 4.610 4.340 0.002 0.000 0.211 376 L C 1.303 178.138 176.870 -0.058 0.000 1.106 376 L CA 0.589 55.370 54.840 -0.097 0.000 0.793 376 L CB -0.742 41.229 42.059 -0.146 0.000 0.927 376 L HN 0.630 nan 8.230 nan 0.000 0.446 377 G N -0.424 108.368 108.800 -0.013 0.000 2.663 377 G HA2 -0.223 3.739 3.960 0.002 0.000 0.686 377 G HA3 -0.223 3.739 3.960 0.002 0.000 0.686 377 G C -0.975 173.978 174.900 0.089 0.000 1.288 377 G CA -0.540 44.575 45.100 0.025 0.000 0.836 377 G HN 0.345 nan 8.290 nan 0.000 0.584 378 H N 1.038 120.088 119.070 -0.034 0.000 2.538 378 H HA 0.556 5.114 4.556 0.002 0.000 0.239 378 H C -2.566 172.754 175.328 -0.014 0.000 1.401 378 H CA -2.002 54.028 56.048 -0.030 0.000 1.499 378 H CB 1.118 30.846 29.762 -0.057 0.000 1.624 378 H HN 0.424 nan 8.280 nan 0.000 0.524 379 P HA 0.064 nan 4.420 nan 0.000 0.279 379 P C 1.267 178.470 177.300 -0.162 0.000 1.318 379 P CA -0.175 62.869 63.100 -0.092 0.000 0.819 379 P CB 0.832 32.527 31.700 -0.008 0.000 0.927 380 L N 2.729 123.765 121.223 -0.313 0.000 1.987 380 L HA -0.277 4.064 4.340 0.002 0.000 0.230 380 L C 2.611 179.439 176.870 -0.069 0.000 1.089 380 L CA 2.499 57.141 54.840 -0.331 0.000 0.802 380 L CB -1.710 40.216 42.059 -0.221 0.000 0.905 380 L HN 0.443 nan 8.230 nan 0.000 0.441 381 G N -1.553 107.223 108.800 -0.039 0.000 2.448 381 G HA2 -0.268 3.694 3.960 0.002 0.000 0.219 381 G HA3 -0.268 3.694 3.960 0.002 0.000 0.219 381 G C 1.762 176.673 174.900 0.019 0.000 1.127 381 G CA 0.737 45.839 45.100 0.003 0.000 0.766 381 G HN 0.550 nan 8.290 nan 0.000 0.552 382 C N 0.072 119.380 119.300 0.014 0.000 2.486 382 C HA 0.041 4.502 4.460 0.002 0.000 0.279 382 C C 3.025 178.045 174.990 0.051 0.000 1.302 382 C CA 1.843 60.874 59.018 0.022 0.000 1.720 382 C CB -0.938 26.809 27.740 0.013 0.000 2.030 382 C HN 0.374 nan 8.230 nan 0.000 0.490 383 T N 0.522 115.138 114.554 0.103 0.000 2.649 383 T HA -0.139 4.213 4.350 0.002 0.000 0.268 383 T C 1.805 176.556 174.700 0.086 0.000 1.036 383 T CA 2.223 64.400 62.100 0.129 0.000 1.157 383 T CB -0.948 68.078 68.868 0.263 0.000 0.861 383 T HN 0.768 nan 8.240 nan 0.000 0.445 384 G N 0.736 109.594 108.800 0.097 0.000 2.440 384 G HA2 -0.070 3.891 3.960 0.002 0.000 0.218 384 G HA3 -0.070 3.891 3.960 0.002 0.000 0.218 384 G C 1.802 176.738 174.900 0.060 0.000 1.154 384 G CA 1.024 46.179 45.100 0.092 0.000 0.767 384 G HN 0.620 nan 8.290 nan 0.000 0.552 385 A N 0.359 123.200 122.820 0.035 0.000 1.898 385 A HA 0.047 4.368 4.320 0.002 0.000 0.216 385 A C 2.389 179.959 177.584 -0.023 0.000 1.181 385 A CA 1.701 53.738 52.037 0.000 0.000 0.620 385 A CB -0.418 18.576 19.000 -0.010 0.000 0.819 385 A HN 0.244 nan 8.150 nan 0.000 0.442 386 R N 0.024 120.520 120.500 -0.007 0.000 2.083 386 R HA -0.163 4.179 4.340 0.002 0.000 0.237 386 R C 2.220 178.507 176.300 -0.021 0.000 1.137 386 R CA 2.123 58.212 56.100 -0.018 0.000 0.951 386 R CB -0.680 29.618 30.300 -0.003 0.000 0.851 386 R HN 0.740 nan 8.270 nan 0.000 0.434 387 Q N -0.314 119.486 119.800 -0.000 0.000 2.112 387 Q HA -0.144 4.197 4.340 0.002 0.000 0.206 387 Q C 2.167 178.139 176.000 -0.046 0.000 0.987 387 Q CA 1.877 57.684 55.803 0.006 0.000 0.858 387 Q CB -0.093 28.671 28.738 0.044 0.000 0.905 387 Q HN 0.160 nan 8.270 nan 0.000 0.420 388 V N 0.917 120.772 119.914 -0.098 0.000 2.287 388 V HA -0.285 3.837 4.120 0.002 0.000 0.248 388 V C 2.115 178.053 176.094 -0.260 0.000 1.053 388 V CA 1.743 63.872 62.300 -0.286 0.000 1.027 388 V CB -0.450 31.172 31.823 -0.335 0.000 0.646 388 V HN 0.353 nan 8.190 nan 0.000 0.447 389 I N -0.225 120.249 120.570 -0.160 0.000 2.202 389 I HA -0.220 3.951 4.170 0.002 0.000 0.242 389 I C 2.536 178.608 176.117 -0.075 0.000 1.091 389 I CA 1.859 63.084 61.300 -0.125 0.000 1.368 389 I CB -0.700 37.243 38.000 -0.096 0.000 1.058 389 I HN 0.307 nan 8.210 nan 0.000 0.410 390 T N 1.347 115.885 114.554 -0.027 0.000 2.746 390 T HA -0.189 4.163 4.350 0.002 0.000 0.267 390 T C 1.849 176.541 174.700 -0.013 0.000 1.039 390 T CA 1.432 63.555 62.100 0.038 0.000 1.142 390 T CB -0.355 68.573 68.868 0.101 0.000 0.866 390 T HN 0.213 nan 8.240 nan 0.000 0.444 391 L N 0.882 122.072 121.223 -0.055 0.000 1.994 391 L HA 0.062 4.404 4.340 0.002 0.000 0.208 391 L C 2.178 178.979 176.870 -0.115 0.000 1.071 391 L CA 1.642 56.441 54.840 -0.069 0.000 0.745 391 L CB -0.631 41.383 42.059 -0.076 0.000 0.892 391 L HN 0.218 nan 8.230 nan 0.000 0.431 392 L N -0.236 120.888 121.223 -0.164 0.000 2.141 392 L HA -0.175 4.167 4.340 0.002 0.000 0.209 392 L C 2.310 179.052 176.870 -0.214 0.000 1.094 392 L CA 1.019 55.749 54.840 -0.183 0.000 0.763 392 L CB -0.757 41.193 42.059 -0.182 0.000 0.908 392 L HN 0.442 nan 8.230 nan 0.000 0.437 393 N N -0.134 118.475 118.700 -0.152 0.000 2.270 393 N HA -0.189 4.552 4.740 0.002 0.000 0.181 393 N C 1.799 177.201 175.510 -0.179 0.000 1.016 393 N CA 1.003 53.966 53.050 -0.145 0.000 0.870 393 N CB 0.145 38.589 38.487 -0.073 0.000 0.979 393 N HN 0.297 nan 8.380 nan 0.000 0.431 394 E N 1.532 121.640 120.200 -0.153 0.000 2.072 394 E HA -0.003 4.349 4.350 0.002 0.000 0.190 394 E C 2.116 178.599 176.600 -0.194 0.000 0.982 394 E CA 0.727 57.038 56.400 -0.148 0.000 0.803 394 E CB -0.339 29.302 29.700 -0.097 0.000 0.755 394 E HN 0.255 nan 8.360 nan 0.000 0.453 395 L N 0.433 121.513 121.223 -0.240 0.000 2.083 395 L HA -0.169 4.173 4.340 0.002 0.000 0.209 395 L C 2.687 179.143 176.870 -0.691 0.000 1.083 395 L CA 1.627 56.280 54.840 -0.312 0.000 0.752 395 L CB -0.482 41.447 42.059 -0.216 0.000 0.899 395 L HN 0.164 nan 8.230 nan 0.000 0.433 396 K N 0.350 120.214 120.400 -0.894 0.000 2.026 396 K HA -0.187 4.135 4.320 0.002 0.000 0.208 396 K C 2.318 178.698 176.600 -0.367 0.000 1.048 396 K CA 1.241 56.950 56.287 -0.963 0.000 0.929 396 K CB 0.007 32.178 32.500 -0.549 0.000 0.713 396 K HN 0.155 nan 8.250 nan 0.000 0.439 397 R N 0.245 120.598 120.500 -0.244 0.000 2.096 397 R HA -0.135 4.207 4.340 0.002 0.000 0.240 397 R C 2.452 178.699 176.300 -0.088 0.000 1.139 397 R CA 1.907 57.928 56.100 -0.132 0.000 0.952 397 R CB -0.214 30.012 30.300 -0.122 0.000 0.854 397 R HN 0.237 nan 8.270 nan 0.000 0.436 398 R N -0.931 119.511 120.500 -0.097 0.000 2.115 398 R HA -0.044 4.298 4.340 0.002 0.000 0.230 398 R C 1.436 177.756 176.300 0.034 0.000 1.111 398 R CA 0.920 57.001 56.100 -0.032 0.000 0.976 398 R CB -0.092 30.192 30.300 -0.027 0.000 0.870 398 R HN 0.489 nan 8.270 nan 0.000 0.445 399 G N 0.965 109.823 108.800 0.096 0.000 2.153 399 G HA2 -0.255 3.706 3.960 0.002 0.000 0.252 399 G HA3 -0.255 3.706 3.960 0.002 0.000 0.252 399 G C -0.255 174.790 174.900 0.241 0.000 0.994 399 G CA 0.209 45.456 45.100 0.245 0.000 0.698 399 G HN 0.110 nan 8.290 nan 0.000 0.521 400 K N -0.156 120.384 120.400 0.234 0.000 2.156 400 K HA 0.466 4.787 4.320 0.002 0.000 0.254 400 K C 0.527 177.156 176.600 0.049 0.000 0.950 400 K CA -1.139 55.202 56.287 0.091 0.000 0.849 400 K CB 1.516 34.048 32.500 0.054 0.000 1.100 400 K HN 0.308 nan 8.250 nan 0.000 0.434 401 R N 0.883 121.318 120.500 -0.108 0.000 2.484 401 R HA 0.249 4.590 4.340 0.002 0.000 0.293 401 R C -0.759 175.456 176.300 -0.142 0.000 1.023 401 R CA 0.371 56.345 56.100 -0.209 0.000 1.037 401 R CB 0.163 30.334 30.300 -0.215 0.000 0.951 401 R HN 0.753 nan 8.270 nan 0.000 0.418 402 A N 4.248 126.960 122.820 -0.180 0.000 2.610 402 A HA 0.486 4.807 4.320 0.002 0.000 0.291 402 A C -2.006 175.406 177.584 -0.286 0.000 1.086 402 A CA -0.725 51.225 52.037 -0.145 0.000 0.677 402 A CB 0.937 19.949 19.000 0.020 0.000 1.278 402 A HN 0.637 nan 8.150 nan 0.000 0.414 403 Y N -0.237 120.076 120.300 0.021 0.000 2.409 403 Y HA 0.647 5.198 4.550 0.002 0.000 0.339 403 Y C 0.927 176.802 175.900 -0.041 0.000 1.033 403 Y CA 0.129 58.234 58.100 0.009 0.000 1.094 403 Y CB 2.498 40.947 38.460 -0.019 0.000 1.210 403 Y HN 0.986 nan 8.280 nan 0.000 0.456 404 G N 0.851 109.743 108.800 0.153 0.000 2.563 404 G HA2 0.626 4.588 3.960 0.002 0.000 0.302 404 G HA3 0.626 4.588 3.960 0.002 0.000 0.302 404 G C -2.032 172.918 174.900 0.083 0.000 1.301 404 G CA -0.791 44.328 45.100 0.031 0.000 0.965 404 G HN 0.448 nan 8.290 nan 0.000 0.480 405 V N 0.705 120.604 119.914 -0.024 0.000 2.540 405 V HA 0.550 4.672 4.120 0.002 0.000 0.302 405 V C -0.377 175.836 176.094 0.197 0.000 1.035 405 V CA -0.662 61.700 62.300 0.104 0.000 0.873 405 V CB 1.833 33.708 31.823 0.087 0.000 0.992 405 V HN 0.573 nan 8.190 nan 0.000 0.428 406 V N 3.714 123.793 119.914 0.275 0.000 2.417 406 V HA 0.745 4.866 4.120 0.002 0.000 0.291 406 V C -0.031 176.200 176.094 0.229 0.000 1.024 406 V CA -0.076 62.374 62.300 0.250 0.000 0.861 406 V CB 1.646 33.649 31.823 0.300 0.000 0.985 406 V HN 0.888 nan 8.190 nan 0.000 0.436 407 S N 5.782 121.595 115.700 0.187 0.000 2.556 407 S HA 0.920 5.391 4.470 0.002 0.000 0.271 407 S C -1.157 173.515 174.600 0.121 0.000 1.135 407 S CA -0.687 57.608 58.200 0.158 0.000 0.858 407 S CB 1.751 65.040 63.200 0.148 0.000 1.114 407 S HN 0.853 nan 8.310 nan 0.000 0.468 408 M N 2.257 121.921 119.600 0.107 0.000 2.534 408 M HA 0.517 4.998 4.480 0.002 0.000 0.280 408 M C -0.633 175.717 176.300 0.083 0.000 1.217 408 M CA -0.857 54.490 55.300 0.079 0.000 0.893 408 M CB -0.061 32.582 32.600 0.072 0.000 1.730 408 M HN 0.800 nan 8.290 nan 0.000 0.483 409 C N 1.424 120.770 119.300 0.077 0.000 2.595 409 C HA 0.886 5.348 4.460 0.002 0.000 0.384 409 C C 0.186 175.237 174.990 0.102 0.000 1.289 409 C CA -0.559 58.514 59.018 0.092 0.000 2.372 409 C CB -0.152 27.649 27.740 0.102 0.000 2.593 409 C HN 0.794 nan 8.230 nan 0.000 0.639 410 I N 1.671 122.300 120.570 0.098 0.000 2.512 410 I HA 0.455 4.627 4.170 0.002 0.000 0.287 410 I C 0.923 177.090 176.117 0.083 0.000 1.069 410 I CA -0.215 61.144 61.300 0.098 0.000 1.056 410 I CB 1.449 39.499 38.000 0.084 0.000 1.229 410 I HN 1.071 nan 8.210 nan 0.000 0.429 411 G N 3.055 111.909 108.800 0.090 0.000 2.474 411 G HA2 0.310 4.271 3.960 0.002 0.000 0.233 411 G HA3 0.310 4.271 3.960 0.002 0.000 0.233 411 G C 0.912 175.840 174.900 0.046 0.000 1.278 411 G CA 0.877 46.017 45.100 0.068 0.000 0.861 411 G HN 1.155 nan 8.290 nan 0.000 0.567 412 T N -2.827 111.744 114.554 0.029 0.000 6.386 412 T HA -0.003 4.348 4.350 0.002 0.000 0.278 412 T C 1.622 176.330 174.700 0.013 0.000 2.163 412 T CA 1.400 63.510 62.100 0.017 0.000 3.541 412 T CB -1.737 67.142 68.868 0.018 0.000 1.383 412 T HN 2.963 nan 8.240 nan 0.000 1.186 413 G N 0.413 109.225 108.800 0.020 0.000 2.842 413 G HA2 0.159 4.120 3.960 0.002 0.000 0.242 413 G HA3 0.159 4.120 3.960 0.002 0.000 0.242 413 G C -0.434 174.475 174.900 0.016 0.000 1.135 413 G CA 0.019 45.127 45.100 0.014 0.000 1.048 413 G HN 0.989 nan 8.290 nan 0.000 0.530 414 M N -0.736 118.884 119.600 0.033 0.000 2.664 414 M HA 0.739 5.220 4.480 0.002 0.000 0.279 414 M C 0.307 176.638 176.300 0.053 0.000 1.275 414 M CA -0.355 54.965 55.300 0.033 0.000 0.829 414 M CB 2.553 35.173 32.600 0.032 0.000 1.727 414 M HN 0.688 nan 8.290 nan 0.000 0.459 415 G N 0.287 109.116 108.800 0.048 0.000 2.620 415 G HA2 0.863 4.824 3.960 0.002 0.000 0.301 415 G HA3 0.863 4.824 3.960 0.002 0.000 0.301 415 G C -2.086 172.829 174.900 0.025 0.000 1.347 415 G CA -0.574 44.562 45.100 0.059 0.000 0.971 415 G HN 0.837 nan 8.290 nan 0.000 0.488 416 A N -0.127 122.719 122.820 0.043 0.000 2.401 416 A HA 1.018 5.339 4.320 0.002 0.000 0.310 416 A C -0.297 177.326 177.584 0.065 0.000 1.075 416 A CA -0.195 51.846 52.037 0.006 0.000 0.746 416 A CB 1.913 20.977 19.000 0.106 0.000 1.277 416 A HN 2.253 nan 8.150 nan 0.000 0.425 417 A N 0.279 123.117 122.820 0.029 0.000 2.488 417 A HA 0.878 5.200 4.320 0.002 0.000 0.298 417 A C -0.493 177.189 177.584 0.164 0.000 1.044 417 A CA 0.143 52.247 52.037 0.113 0.000 0.693 417 A CB 1.306 20.352 19.000 0.078 0.000 1.272 417 A HN 2.466 nan 8.150 nan 0.000 0.402 418 A N 1.161 124.109 122.820 0.213 0.000 2.386 418 A HA 0.763 5.084 4.320 0.002 0.000 0.311 418 A C -0.903 176.680 177.584 -0.002 0.000 1.068 418 A CA -0.517 51.585 52.037 0.108 0.000 0.743 418 A CB 1.428 20.467 19.000 0.066 0.000 1.258 418 A HN 1.347 nan 8.150 nan 0.000 0.429 419 V N 1.876 121.704 119.914 -0.143 0.000 2.427 419 V HA 0.585 4.706 4.120 0.002 0.000 0.286 419 V C -0.941 174.996 176.094 -0.261 0.000 1.034 419 V CA -0.094 62.163 62.300 -0.072 0.000 0.893 419 V CB 0.791 32.602 31.823 -0.020 0.000 0.982 419 V HN 0.704 nan 8.190 nan 0.000 0.452 420 F N 1.972 122.004 119.950 0.136 0.000 2.563 420 F HA 0.530 5.058 4.527 0.002 0.000 0.316 420 F C 0.179 176.069 175.800 0.149 0.000 1.076 420 F CA -0.642 57.434 58.000 0.126 0.000 0.921 420 F CB 1.931 40.981 39.000 0.083 0.000 1.209 420 F HN 0.434 nan 8.300 nan 0.000 0.462 421 E N 2.135 122.495 120.200 0.268 0.000 2.158 421 E HA 0.206 4.557 4.350 0.002 0.000 0.271 421 E C -1.860 174.777 176.600 0.061 0.000 0.911 421 E CA -0.785 55.621 56.400 0.011 0.000 0.767 421 E CB 1.304 30.948 29.700 -0.093 0.000 1.120 421 E HN 0.604 nan 8.360 nan 0.000 0.405 422 Y N 7.162 127.396 120.300 -0.109 0.000 2.326 422 Y HA 0.384 4.936 4.550 0.002 0.000 0.337 422 Y C -2.399 173.433 175.900 -0.114 0.000 1.023 422 Y CA -2.566 55.487 58.100 -0.077 0.000 1.143 422 Y CB 0.806 39.227 38.460 -0.064 0.000 1.183 422 Y HN 0.427 nan 8.280 nan 0.000 0.485 423 P HA 0.499 nan 4.420 nan 0.000 0.275 423 P C -0.199 176.458 177.300 -1.071 0.000 1.270 423 P CA 0.424 63.095 63.100 -0.715 0.000 0.791 423 P CB 1.124 32.574 31.700 -0.418 0.000 1.089 424 G N -1.136 107.342 108.800 -0.537 0.000 2.346 424 G HA2 0.159 4.120 3.960 0.002 0.000 0.294 424 G HA3 0.159 4.120 3.960 0.002 0.000 0.294 424 G C -1.689 173.101 174.900 -0.182 0.000 1.294 424 G CA -0.522 44.367 45.100 -0.351 0.000 0.962 424 G HN 0.783 nan 8.290 nan 0.000 0.508 425 N N 0.000 118.642 118.700 -0.096 0.000 1.763 425 N HA 0.000 4.741 4.740 0.002 0.000 0.220 425 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 425 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 425 N HN 0.000 nan 8.380 nan 0.000 0.667